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 3oo9_1_B DATA FIRST_RESID 10 DATA SEQUENCE MSVSDGNGPI TFGSNYSDEA PKAAFASLMQ QATTSTTVPV TVNTTDHNTF DATA SEQUENCE QNNISNYLQG TPDSLATWFA GYRLQFFAAQ GLLTPIDDVW DKIGGTFNDA DATA SEQUENCE AKSLSKGLDG HYYLVPLYNY PWVVFYNKSV FQSKGYEVPA SWEAFIALAR DATA SEQUENCE KMQSDGLVPL AFADKDGWPA LGTFDILNLR INGYDYHIKL MKHEVPWTDP DATA SEQUENCE GVTKVFDQWR ELAAYQQKGA NGRTWQDAAK ALENKQAGMM FQGSNQVAAN DATA SEQUENCE YSAKNLPDLD FFVFPAINPQ YGTDYMDAPT DGFILPKKGK NAAAAKKVLQ DATA SEQUENCE YIGTAEAEAA FLKTDHWDVG LANGLIAPTY NDIQKKSVAE IGKCKSVSQF DATA SEQUENCE MDKDTVPDMA NAMIKLIQQF IDQPTPETIA TVQKSAEDQA KTIFR 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.302 176.300 0.004 0.000 1.140 10 M CA 0.000 55.300 55.300 0.001 0.000 0.988 10 M CB 0.000 32.600 32.600 0.001 0.000 1.302 11 S N 0.815 116.519 115.700 0.005 0.000 2.573 11 S HA 0.306 4.752 4.470 -0.040 0.000 0.277 11 S C 1.295 175.900 174.600 0.009 0.000 1.346 11 S CA 0.097 58.302 58.200 0.008 0.000 1.034 11 S CB 0.944 64.150 63.200 0.009 0.000 0.879 11 S HN 0.300 nan 8.310 nan 0.000 0.528 12 V N 4.208 124.129 119.914 0.012 0.000 2.287 12 V HA -0.190 3.907 4.120 -0.040 0.000 0.248 12 V C 2.639 178.739 176.094 0.010 0.000 1.053 12 V CA 2.386 64.694 62.300 0.012 0.000 1.027 12 V CB -1.376 30.456 31.823 0.015 0.000 0.646 12 V HN 1.037 nan 8.190 nan 0.000 0.447 13 S N -0.060 115.646 115.700 0.010 0.000 2.440 13 S HA -0.219 4.228 4.470 -0.040 0.000 0.238 13 S C 1.323 175.927 174.600 0.006 0.000 1.010 13 S CA 1.637 59.843 58.200 0.009 0.000 0.972 13 S CB -0.440 62.766 63.200 0.009 0.000 0.774 13 S HN 0.644 nan 8.310 nan 0.000 0.501 14 D N 1.686 122.089 120.400 0.005 0.000 2.349 14 D HA 0.224 4.840 4.640 -0.040 0.000 0.214 14 D C 0.865 177.166 176.300 0.001 0.000 1.063 14 D CA 0.242 54.244 54.000 0.003 0.000 0.847 14 D CB -0.175 40.626 40.800 0.002 0.000 0.933 14 D HN 0.514 nan 8.370 nan 0.000 0.513 15 G N 1.037 109.838 108.800 0.002 0.000 2.334 15 G HA2 0.205 4.141 3.960 -0.040 0.000 0.261 15 G HA3 0.205 4.141 3.960 -0.040 0.000 0.261 15 G C 0.278 175.177 174.900 -0.003 0.000 1.257 15 G CA -0.129 44.971 45.100 -0.001 0.000 0.935 15 G HN -0.026 nan 8.290 nan 0.000 0.480 16 N N 0.256 118.953 118.700 -0.004 0.000 2.774 16 N HA 0.709 5.426 4.740 -0.040 0.000 0.264 16 N C 0.198 175.704 175.510 -0.006 0.000 1.415 16 N CA 0.513 53.559 53.050 -0.006 0.000 0.815 16 N CB 2.226 40.709 38.487 -0.006 0.000 1.514 16 N HN 1.066 nan 8.380 nan 0.000 0.523 17 G N 0.508 109.304 108.800 -0.007 0.000 2.756 17 G HA2 -0.142 3.794 3.960 -0.040 0.000 0.678 17 G HA3 -0.142 3.794 3.960 -0.040 0.000 0.678 17 G C -3.147 171.751 174.900 -0.003 0.000 1.349 17 G CA -1.100 43.997 45.100 -0.005 0.000 0.847 17 G HN 0.381 nan 8.290 nan 0.000 0.548 18 P HA 0.452 nan 4.420 nan 0.000 0.266 18 P C 0.341 177.648 177.300 0.011 0.000 1.195 18 P CA 0.133 63.238 63.100 0.008 0.000 0.768 18 P CB 0.461 32.168 31.700 0.012 0.000 0.838 19 I N -1.326 119.257 120.570 0.021 0.000 2.892 19 I HA 0.760 4.906 4.170 -0.040 0.000 0.306 19 I C -0.351 175.804 176.117 0.063 0.000 1.078 19 I CA -0.907 60.408 61.300 0.025 0.000 1.032 19 I CB 2.581 40.585 38.000 0.006 0.000 1.229 19 I HN 0.241 nan 8.210 nan 0.000 0.435 20 T N 0.174 114.770 114.554 0.071 0.000 2.950 20 T HA 0.642 4.968 4.350 -0.040 0.000 0.288 20 T C -0.981 173.832 174.700 0.188 0.000 1.035 20 T CA -0.544 61.641 62.100 0.140 0.000 1.028 20 T CB 1.922 70.866 68.868 0.127 0.000 1.109 20 T HN 0.582 nan 8.240 nan 0.000 0.514 21 F N 0.520 120.575 119.950 0.174 0.000 2.745 21 F HA 0.523 5.027 4.527 -0.038 0.000 0.343 21 F C 0.529 176.481 175.800 0.255 0.000 1.196 21 F CA -0.845 57.300 58.000 0.241 0.000 1.021 21 F CB 1.244 40.415 39.000 0.285 0.000 1.297 21 F HN 1.024 nan 8.300 nan 0.000 0.486 22 G N 2.680 111.809 108.800 0.550 0.000 2.361 22 G HA2 0.369 4.306 3.960 -0.040 0.000 0.260 22 G HA3 0.369 4.306 3.960 -0.040 0.000 0.260 22 G C -0.776 174.183 174.900 0.099 0.000 1.261 22 G CA -0.174 45.157 45.100 0.385 0.000 0.897 22 G HN 0.548 nan 8.290 nan 0.000 0.499 23 S N 1.127 116.692 115.700 -0.226 0.000 2.594 23 S HA 0.301 4.747 4.470 -0.040 0.000 0.296 23 S C 0.626 174.833 174.600 -0.655 0.000 1.124 23 S CA -0.930 57.025 58.200 -0.408 0.000 1.011 23 S CB 1.016 64.159 63.200 -0.095 0.000 1.016 23 S HN 0.683 nan 8.310 nan 0.000 0.485 24 N N 3.212 121.410 118.700 -0.836 0.000 2.314 24 N HA 0.062 4.779 4.740 -0.040 0.000 0.200 24 N C -0.909 174.505 175.510 -0.160 0.000 1.135 24 N CA -0.128 52.618 53.050 -0.506 0.000 0.835 24 N CB -0.481 37.736 38.487 -0.450 0.000 0.989 24 N HN 0.537 nan 8.380 nan 0.000 0.478 25 Y N 1.516 121.781 120.300 -0.059 0.000 2.570 25 Y HA 0.177 4.704 4.550 -0.039 0.000 0.336 25 Y C 1.493 177.426 175.900 0.055 0.000 1.284 25 Y CA -0.913 57.206 58.100 0.033 0.000 1.761 25 Y CB -0.071 38.402 38.460 0.020 0.000 1.724 25 Y HN 0.226 nan 8.280 nan 0.000 0.455 26 S N -1.912 113.902 115.700 0.190 0.000 2.486 26 S HA 0.044 4.491 4.470 -0.040 0.000 0.220 26 S C 0.249 174.916 174.600 0.112 0.000 1.011 26 S CA -0.246 58.039 58.200 0.141 0.000 0.921 26 S CB 0.084 63.365 63.200 0.134 0.000 0.785 26 S HN 0.342 nan 8.310 nan 0.000 0.517 27 D N 2.428 122.888 120.400 0.099 0.000 2.414 27 D HA 0.132 4.749 4.640 -0.040 0.000 0.242 27 D C 1.141 177.473 176.300 0.053 0.000 1.129 27 D CA -0.021 54.013 54.000 0.057 0.000 0.885 27 D CB 0.727 41.542 40.800 0.025 0.000 1.198 27 D HN 0.439 nan 8.370 nan 0.000 0.437 28 E N 1.923 122.142 120.200 0.031 0.000 2.065 28 E HA -0.316 4.010 4.350 -0.040 0.000 0.201 28 E C 1.584 178.178 176.600 -0.010 0.000 1.016 28 E CA 1.727 58.137 56.400 0.016 0.000 0.818 28 E CB 0.077 29.782 29.700 0.008 0.000 0.749 28 E HN 0.506 nan 8.360 nan 0.000 0.453 29 A N 1.227 124.024 122.820 -0.038 0.000 1.845 29 A HA -0.094 4.203 4.320 -0.040 0.000 0.215 29 A C -0.134 177.364 177.584 -0.144 0.000 1.195 29 A CA 1.746 53.725 52.037 -0.097 0.000 0.616 29 A CB -1.617 17.311 19.000 -0.120 0.000 0.832 29 A HN 0.416 nan 8.150 nan 0.000 0.443 30 P HA -0.127 nan 4.420 nan 0.000 0.219 30 P C 1.367 178.632 177.300 -0.060 0.000 1.150 30 P CA 1.535 64.524 63.100 -0.186 0.000 0.814 30 P CB -0.119 31.558 31.700 -0.038 0.000 0.787 31 K N 0.384 120.827 120.400 0.072 0.000 2.044 31 K HA -0.166 4.130 4.320 -0.040 0.000 0.210 31 K C 2.115 178.774 176.600 0.099 0.000 1.049 31 K CA 1.797 58.174 56.287 0.151 0.000 0.927 31 K CB -0.689 31.887 32.500 0.127 0.000 0.713 31 K HN -0.037 nan 8.250 nan 0.000 0.443 32 A N 0.780 123.609 122.820 0.015 0.000 1.902 32 A HA -0.106 4.190 4.320 -0.040 0.000 0.217 32 A C 2.311 179.865 177.584 -0.049 0.000 1.181 32 A CA 1.938 53.964 52.037 -0.019 0.000 0.623 32 A CB -0.824 18.147 19.000 -0.048 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.443 33 A N -1.557 121.185 122.820 -0.130 0.000 1.930 33 A HA 0.022 4.318 4.320 -0.040 0.000 0.217 33 A C 2.020 179.629 177.584 0.042 0.000 1.175 33 A CA 1.513 53.422 52.037 -0.215 0.000 0.627 33 A CB -0.623 17.978 19.000 -0.664 0.000 0.815 33 A HN 0.616 nan 8.150 nan 0.000 0.443 34 F N 0.884 120.845 119.950 0.019 0.000 2.206 34 F HA 0.063 4.567 4.527 -0.040 0.000 0.298 34 F C 2.470 178.289 175.800 0.031 0.000 1.090 34 F CA 0.743 58.826 58.000 0.139 0.000 1.323 34 F CB -0.405 38.660 39.000 0.108 0.000 1.028 34 F HN 0.240 nan 8.300 nan 0.000 0.492 35 A N -0.936 121.890 122.820 0.011 0.000 1.902 35 A HA -0.210 4.086 4.320 -0.040 0.000 0.217 35 A C 2.392 179.895 177.584 -0.134 0.000 1.181 35 A CA 1.964 53.944 52.037 -0.095 0.000 0.623 35 A CB -1.434 17.565 19.000 -0.003 0.000 0.818 35 A HN 0.430 nan 8.150 nan 0.000 0.443 36 S N -0.796 114.856 115.700 -0.079 0.000 2.368 36 S HA -0.145 4.301 4.470 -0.040 0.000 0.225 36 S C 1.945 176.498 174.600 -0.078 0.000 1.030 36 S CA 1.496 59.654 58.200 -0.069 0.000 0.999 36 S CB -0.469 62.701 63.200 -0.049 0.000 0.844 36 S HN 0.481 nan 8.310 nan 0.000 0.459 37 L N 1.281 122.466 121.223 -0.064 0.000 2.042 37 L HA 0.005 4.321 4.340 -0.040 0.000 0.210 37 L C 2.263 179.018 176.870 -0.191 0.000 1.076 37 L CA 1.830 56.647 54.840 -0.039 0.000 0.749 37 L CB -0.500 41.606 42.059 0.079 0.000 0.893 37 L HN 0.322 nan 8.230 nan 0.000 0.432 38 M N -1.354 118.008 119.600 -0.396 0.000 2.349 38 M HA -0.111 4.345 4.480 -0.040 0.000 0.266 38 M C 2.201 178.347 176.300 -0.256 0.000 1.076 38 M CA 1.266 56.321 55.300 -0.408 0.000 1.126 38 M CB -0.931 31.317 32.600 -0.586 0.000 1.392 38 M HN 0.392 nan 8.290 nan 0.000 0.440 39 Q N -0.057 119.626 119.800 -0.195 0.000 2.084 39 Q HA -0.195 4.121 4.340 -0.040 0.000 0.202 39 Q C 2.085 177.995 176.000 -0.150 0.000 0.978 39 Q CA 1.453 57.173 55.803 -0.138 0.000 0.844 39 Q CB -0.152 28.529 28.738 -0.095 0.000 0.898 39 Q HN 0.593 nan 8.270 nan 0.000 0.426 40 Q N -0.144 119.569 119.800 -0.145 0.000 2.119 40 Q HA -0.116 4.200 4.340 -0.040 0.000 0.201 40 Q C 2.138 177.905 176.000 -0.388 0.000 0.972 40 Q CA 1.168 56.886 55.803 -0.142 0.000 0.847 40 Q CB -0.165 28.576 28.738 0.006 0.000 0.903 40 Q HN 0.384 nan 8.270 nan 0.000 0.433 41 A N 0.513 122.986 122.820 -0.579 0.000 1.902 41 A HA -0.181 4.115 4.320 -0.040 0.000 0.217 41 A C 2.241 179.513 177.584 -0.520 0.000 1.181 41 A CA 1.825 53.268 52.037 -0.990 0.000 0.623 41 A CB -0.892 17.735 19.000 -0.621 0.000 0.818 41 A HN 0.293 nan 8.150 nan 0.000 0.443 42 T N -0.104 114.269 114.554 -0.303 0.000 2.684 42 T HA -0.143 4.183 4.350 -0.040 0.000 0.267 42 T C 2.031 176.635 174.700 -0.159 0.000 1.036 42 T CA 2.104 64.097 62.100 -0.179 0.000 1.148 42 T CB -0.586 68.208 68.868 -0.124 0.000 0.863 42 T HN 0.572 nan 8.240 nan 0.000 0.436 43 T N 1.151 115.608 114.554 -0.160 0.000 2.746 43 T HA -0.098 4.228 4.350 -0.040 0.000 0.267 43 T C 2.319 176.956 174.700 -0.104 0.000 1.039 43 T CA 1.518 63.553 62.100 -0.109 0.000 1.142 43 T CB -0.384 68.434 68.868 -0.083 0.000 0.866 43 T HN 0.373 nan 8.240 nan 0.000 0.444 44 S N 0.838 116.441 115.700 -0.162 0.000 2.377 44 S HA -0.103 4.343 4.470 -0.040 0.000 0.223 44 S C 2.380 176.938 174.600 -0.070 0.000 1.030 44 S CA 1.776 59.922 58.200 -0.089 0.000 0.970 44 S CB -0.545 62.627 63.200 -0.047 0.000 0.830 44 S HN 0.723 nan 8.310 nan 0.000 0.473 45 T N -1.455 113.017 114.554 -0.136 0.000 3.043 45 T HA 0.040 4.366 4.350 -0.040 0.000 0.263 45 T C 1.453 176.122 174.700 -0.053 0.000 1.094 45 T CA 1.862 63.920 62.100 -0.071 0.000 1.127 45 T CB -0.810 68.008 68.868 -0.083 0.000 0.905 45 T HN 0.961 nan 8.240 nan 0.000 0.490 46 T N -1.023 113.491 114.554 -0.068 0.000 6.974 46 T HA -0.198 4.128 4.350 -0.040 0.000 0.287 46 T C 0.062 174.736 174.700 -0.043 0.000 2.146 46 T CA 0.586 62.657 62.100 -0.049 0.000 3.451 46 T CB -2.780 66.070 68.868 -0.030 0.000 1.630 46 T HN 0.503 nan 8.240 nan 0.000 1.173 47 V N 4.017 123.900 119.914 -0.051 0.000 2.405 47 V HA 0.429 4.526 4.120 -0.040 0.000 0.264 47 V C -1.785 174.284 176.094 -0.042 0.000 1.048 47 V CA -1.391 60.886 62.300 -0.038 0.000 0.966 47 V CB 0.790 32.594 31.823 -0.030 0.000 1.015 47 V HN 0.354 nan 8.190 nan 0.000 0.477 48 P HA 0.168 nan 4.420 nan 0.000 0.276 48 P C -0.535 176.763 177.300 -0.004 0.000 1.264 48 P CA 0.036 63.123 63.100 -0.022 0.000 0.769 48 P CB 0.806 32.498 31.700 -0.012 0.000 0.840 49 V N 4.751 124.659 119.914 -0.009 0.000 2.407 49 V HA 0.254 4.350 4.120 -0.040 0.000 0.278 49 V C 0.731 176.851 176.094 0.044 0.000 1.037 49 V CA 0.018 62.338 62.300 0.033 0.000 0.900 49 V CB 1.303 33.137 31.823 0.019 0.000 0.983 49 V HN 0.449 nan 8.190 nan 0.000 0.459 50 T N 4.874 119.483 114.554 0.092 0.000 2.767 50 T HA 0.479 4.805 4.350 -0.040 0.000 0.284 50 T C -0.220 174.587 174.700 0.178 0.000 0.973 50 T CA -0.235 61.927 62.100 0.104 0.000 0.996 50 T CB 1.363 70.288 68.868 0.095 0.000 0.927 50 T HN 0.366 nan 8.240 nan 0.000 0.456 51 V N 5.447 125.456 119.914 0.159 0.000 2.370 51 V HA 0.379 4.475 4.120 -0.040 0.000 0.279 51 V C -0.025 176.198 176.094 0.215 0.000 1.029 51 V CA -0.996 61.450 62.300 0.242 0.000 0.870 51 V CB 1.138 33.090 31.823 0.214 0.000 0.984 51 V HN 0.749 nan 8.190 nan 0.000 0.451 52 N N 2.978 121.827 118.700 0.247 0.000 2.469 52 N HA 0.361 5.077 4.740 -0.040 0.000 0.253 52 N C -0.189 175.425 175.510 0.173 0.000 0.970 52 N CA -0.248 52.922 53.050 0.200 0.000 0.940 52 N CB 1.801 40.418 38.487 0.217 0.000 1.128 52 N HN 0.581 nan 8.380 nan 0.000 0.503 53 T N 1.405 116.043 114.554 0.139 0.000 2.806 53 T HA 0.407 4.733 4.350 -0.040 0.000 0.290 53 T C 0.331 175.086 174.700 0.092 0.000 0.966 53 T CA -0.039 62.117 62.100 0.094 0.000 1.060 53 T CB 0.909 69.845 68.868 0.114 0.000 0.927 53 T HN 0.219 nan 8.240 nan 0.000 0.485 54 T N 2.344 116.932 114.554 0.056 0.000 2.863 54 T HA 0.304 4.631 4.350 -0.040 0.000 0.285 54 T C -0.207 174.561 174.700 0.112 0.000 1.009 54 T CA -0.777 61.398 62.100 0.126 0.000 0.989 54 T CB 1.516 70.541 68.868 0.263 0.000 1.004 54 T HN 0.725 nan 8.240 nan 0.000 0.455 55 D N 1.242 121.719 120.400 0.128 0.000 2.752 55 D HA -0.162 4.454 4.640 -0.040 0.000 0.225 55 D C 1.423 177.824 176.300 0.168 0.000 1.104 55 D CA 0.686 54.769 54.000 0.137 0.000 0.832 55 D CB 0.441 41.313 40.800 0.119 0.000 1.161 55 D HN 0.644 nan 8.370 nan 0.000 0.505 56 H N 3.989 123.109 119.070 0.083 0.000 2.265 56 H HA -0.218 4.315 4.556 -0.039 0.000 0.293 56 H C 1.156 176.571 175.328 0.144 0.000 1.089 56 H CA 2.278 58.376 56.048 0.084 0.000 1.244 56 H CB 0.236 30.024 29.762 0.045 0.000 1.355 56 H HN 0.509 nan 8.280 nan 0.000 0.485 57 N N -0.336 118.460 118.700 0.161 0.000 2.120 57 N HA -0.109 4.607 4.740 -0.040 0.000 0.188 57 N C 2.027 177.589 175.510 0.087 0.000 1.024 57 N CA 1.837 54.950 53.050 0.105 0.000 0.852 57 N CB -0.812 37.751 38.487 0.127 0.000 1.003 57 N HN 0.341 nan 8.380 nan 0.000 0.424 58 T N 0.451 115.068 114.554 0.104 0.000 2.720 58 T HA -0.124 4.202 4.350 -0.040 0.000 0.268 58 T C 1.618 176.371 174.700 0.088 0.000 1.037 58 T CA 0.818 62.972 62.100 0.090 0.000 1.144 58 T CB -0.488 68.439 68.868 0.097 0.000 0.864 58 T HN 0.197 nan 8.240 nan 0.000 0.444 59 F N 2.424 122.354 119.950 -0.033 0.000 2.126 59 F HA -0.185 4.318 4.527 -0.039 0.000 0.299 59 F C 2.658 178.468 175.800 0.017 0.000 1.096 59 F CA 1.703 59.659 58.000 -0.073 0.000 1.255 59 F CB -0.331 38.603 39.000 -0.111 0.000 0.997 59 F HN 0.265 nan 8.300 nan 0.000 0.479 60 Q N -0.709 119.216 119.800 0.209 0.000 2.187 60 Q HA -0.131 4.186 4.340 -0.040 0.000 0.199 60 Q C 1.600 177.725 176.000 0.208 0.000 0.957 60 Q CA 1.273 57.281 55.803 0.343 0.000 0.857 60 Q CB -0.670 28.262 28.738 0.323 0.000 0.929 60 Q HN 0.309 nan 8.270 nan 0.000 0.453 61 N N 1.409 120.170 118.700 0.102 0.000 2.223 61 N HA -0.140 4.576 4.740 -0.040 0.000 0.185 61 N C 1.015 176.532 175.510 0.013 0.000 1.016 61 N CA 1.494 54.582 53.050 0.064 0.000 0.863 61 N CB -0.278 38.237 38.487 0.047 0.000 0.983 61 N HN 0.364 nan 8.380 nan 0.000 0.429 62 N N 0.177 118.845 118.700 -0.054 0.000 2.280 62 N HA 0.088 4.804 4.740 -0.040 0.000 0.192 62 N C 1.217 176.609 175.510 -0.197 0.000 1.109 62 N CA -0.210 52.780 53.050 -0.101 0.000 0.855 62 N CB 0.037 38.470 38.487 -0.091 0.000 0.974 62 N HN 0.010 nan 8.380 nan 0.000 0.482 63 I N 0.475 120.878 120.570 -0.279 0.000 2.208 63 I HA -0.259 3.887 4.170 -0.040 0.000 0.245 63 I C 2.085 177.950 176.117 -0.420 0.000 1.097 63 I CA 1.484 62.478 61.300 -0.510 0.000 1.363 63 I CB -0.585 36.998 38.000 -0.694 0.000 1.051 63 I HN 0.276 nan 8.210 nan 0.000 0.413 64 S N 0.413 115.965 115.700 -0.246 0.000 2.383 64 S HA -0.137 4.309 4.470 -0.040 0.000 0.227 64 S C 1.833 176.329 174.600 -0.173 0.000 1.026 64 S CA 1.176 59.248 58.200 -0.214 0.000 0.981 64 S CB -0.866 62.333 63.200 -0.000 0.000 0.818 64 S HN 0.528 nan 8.310 nan 0.000 0.472 65 N N 0.966 119.597 118.700 -0.114 0.000 2.171 65 N HA -0.073 4.643 4.740 -0.040 0.000 0.184 65 N C 1.541 176.989 175.510 -0.103 0.000 1.021 65 N CA 1.486 54.484 53.050 -0.087 0.000 0.854 65 N CB -0.732 37.725 38.487 -0.050 0.000 0.994 65 N HN 0.638 nan 8.380 nan 0.000 0.426 66 Y N 2.093 122.240 120.300 -0.255 0.000 2.128 66 Y HA -0.117 4.408 4.550 -0.042 0.000 0.284 66 Y C 2.232 177.970 175.900 -0.271 0.000 1.154 66 Y CA 1.455 59.395 58.100 -0.267 0.000 1.149 66 Y CB -0.452 37.770 38.460 -0.397 0.000 0.976 66 Y HN -0.061 nan 8.280 nan 0.000 0.505 67 L N 0.038 121.083 121.223 -0.297 0.000 2.141 67 L HA -0.214 4.103 4.340 -0.040 0.000 0.209 67 L C 2.185 178.861 176.870 -0.324 0.000 1.094 67 L CA 1.417 56.020 54.840 -0.395 0.000 0.763 67 L CB -0.471 41.283 42.059 -0.507 0.000 0.908 67 L HN 0.376 nan 8.230 nan 0.000 0.437 68 Q N -0.757 118.891 119.800 -0.254 0.000 2.425 68 Q HA 0.051 4.367 4.340 -0.040 0.000 0.204 68 Q C 1.605 177.504 176.000 -0.169 0.000 0.933 68 Q CA 0.506 56.198 55.803 -0.185 0.000 0.939 68 Q CB 0.338 28.995 28.738 -0.135 0.000 1.044 68 Q HN 0.535 nan 8.270 nan 0.000 0.513 69 G N 1.212 109.890 108.800 -0.205 0.000 2.992 69 G HA2 0.014 3.950 3.960 -0.040 0.000 0.195 69 G HA3 0.014 3.950 3.960 -0.040 0.000 0.195 69 G C 0.309 175.092 174.900 -0.195 0.000 2.032 69 G CA 0.402 45.400 45.100 -0.172 0.000 0.831 69 G HN 0.271 nan 8.290 nan 0.000 0.647 70 T N 0.562 114.983 114.554 -0.223 0.000 3.466 70 T HA 0.558 4.884 4.350 -0.040 0.000 0.297 70 T C -2.537 171.974 174.700 -0.315 0.000 1.640 70 T CA -1.356 60.621 62.100 -0.206 0.000 1.631 70 T CB 1.400 70.200 68.868 -0.115 0.000 0.928 70 T HN 0.270 nan 8.240 nan 0.000 0.688 71 P HA 0.296 nan 4.420 nan 0.000 0.273 71 P C -0.253 176.879 177.300 -0.280 0.000 1.250 71 P CA -0.267 62.364 63.100 -0.782 0.000 0.793 71 P CB 0.834 32.026 31.700 -0.846 0.000 1.011 72 D N -0.373 119.998 120.400 -0.049 0.000 2.384 72 D HA 0.032 4.648 4.640 -0.040 0.000 0.244 72 D C 1.482 177.785 176.300 0.006 0.000 1.251 72 D CA -0.079 53.972 54.000 0.084 0.000 0.961 72 D CB 0.489 41.448 40.800 0.266 0.000 1.116 72 D HN 0.260 nan 8.370 nan 0.000 0.484 73 S N -0.609 115.081 115.700 -0.017 0.000 2.399 73 S HA -0.036 4.411 4.470 -0.040 0.000 0.231 73 S C 0.902 175.423 174.600 -0.131 0.000 1.022 73 S CA 0.774 58.933 58.200 -0.068 0.000 0.983 73 S CB 0.077 63.239 63.200 -0.063 0.000 0.803 73 S HN 0.296 nan 8.310 nan 0.000 0.480 74 L N -0.672 120.399 121.223 -0.254 0.000 2.415 74 L HA 0.792 5.108 4.340 -0.040 0.000 0.256 74 L C -0.928 175.785 176.870 -0.261 0.000 1.010 74 L CA -0.875 53.689 54.840 -0.459 0.000 0.826 74 L CB 2.135 43.469 42.059 -1.208 0.000 1.405 74 L HN 0.070 nan 8.230 nan 0.000 0.410 75 A N -0.114 122.738 122.820 0.053 0.000 2.572 75 A HA 0.712 5.009 4.320 -0.040 0.000 0.295 75 A C -0.566 177.391 177.584 0.622 0.000 1.072 75 A CA -0.537 51.762 52.037 0.436 0.000 0.691 75 A CB 1.704 21.006 19.000 0.503 0.000 1.291 75 A HN 0.650 nan 8.150 nan 0.000 0.404 76 T N -0.333 114.525 114.554 0.506 0.000 2.870 76 T HA 0.459 4.785 4.350 -0.040 0.000 0.300 76 T C -0.020 174.891 174.700 0.351 0.000 0.989 76 T CA -0.081 62.152 62.100 0.221 0.000 1.139 76 T CB 0.607 69.307 68.868 -0.280 0.000 0.920 76 T HN 0.780 nan 8.240 nan 0.000 0.537 77 W N 3.516 124.755 121.300 -0.103 0.000 3.265 77 W HA 0.572 5.208 4.660 -0.041 0.000 0.413 77 W C -2.060 174.355 176.519 -0.173 0.000 1.047 77 W CA -1.562 55.661 57.345 -0.203 0.000 1.210 77 W CB 1.626 30.982 29.460 -0.174 0.000 1.476 77 W HN 0.716 nan 8.180 nan 0.000 0.624 78 F N -0.110 119.577 119.950 -0.438 0.000 2.741 78 F HA 0.739 5.244 4.527 -0.037 0.000 0.311 78 F C -0.351 175.362 175.800 -0.145 0.000 1.149 78 F CA -1.389 56.410 58.000 -0.336 0.000 0.930 78 F CB -0.174 38.551 39.000 -0.459 0.000 1.312 78 F HN 0.349 nan 8.300 nan 0.000 0.450 79 A N 0.814 123.743 122.820 0.183 0.000 2.386 79 A HA 0.788 5.084 4.320 -0.040 0.000 0.246 79 A C 0.733 178.451 177.584 0.223 0.000 1.089 79 A CA 0.621 52.758 52.037 0.167 0.000 0.790 79 A CB -0.547 18.526 19.000 0.121 0.000 1.042 79 A HN 2.602 nan 8.150 nan 0.000 0.497 80 G N -1.384 107.518 108.800 0.170 0.000 2.306 80 G HA2 -0.069 3.867 3.960 -0.040 0.000 0.262 80 G HA3 -0.069 3.867 3.960 -0.040 0.000 0.262 80 G C 0.391 175.382 174.900 0.152 0.000 1.263 80 G CA 0.384 45.589 45.100 0.174 0.000 1.088 80 G HN 1.417 nan 8.290 nan 0.000 0.489 81 Y N 1.136 121.465 120.300 0.048 0.000 2.128 81 Y HA -0.105 4.433 4.550 -0.019 0.000 0.284 81 Y C 3.231 179.095 175.900 -0.060 0.000 1.154 81 Y CA 2.855 60.955 58.100 -0.002 0.000 1.149 81 Y CB -0.091 38.364 38.460 -0.008 0.000 0.976 81 Y HN 0.495 nan 8.280 nan 0.000 0.505 82 R N -0.507 120.108 120.500 0.193 0.000 2.075 82 R HA -0.136 4.180 4.340 -0.040 0.000 0.232 82 R C 2.148 178.024 176.300 -0.707 0.000 1.126 82 R CA 1.303 57.263 56.100 -0.233 0.000 0.963 82 R CB -0.606 29.674 30.300 -0.033 0.000 0.858 82 R HN 0.376 nan 8.270 nan 0.000 0.435 83 L N 1.166 122.301 121.223 -0.148 0.000 2.013 83 L HA -0.253 4.063 4.340 -0.040 0.000 0.212 83 L C 1.964 178.740 176.870 -0.155 0.000 1.073 83 L CA 1.864 56.677 54.840 -0.046 0.000 0.753 83 L CB -0.356 41.800 42.059 0.161 0.000 0.890 83 L HN 0.144 nan 8.230 nan 0.000 0.432 84 Q N -1.147 118.566 119.800 -0.144 0.000 2.079 84 Q HA -0.208 4.108 4.340 -0.040 0.000 0.200 84 Q C 2.275 178.159 176.000 -0.193 0.000 0.974 84 Q CA 1.889 57.591 55.803 -0.169 0.000 0.840 84 Q CB -0.712 27.929 28.738 -0.162 0.000 0.898 84 Q HN 0.571 nan 8.270 nan 0.000 0.430 85 F N 0.929 120.650 119.950 -0.380 0.000 2.102 85 F HA -0.208 4.310 4.527 -0.015 0.000 0.298 85 F C 1.818 177.535 175.800 -0.137 0.000 1.105 85 F CA 0.954 58.784 58.000 -0.283 0.000 1.239 85 F CB -0.238 38.608 39.000 -0.256 0.000 0.991 85 F HN -0.077 nan 8.300 nan 0.000 0.474 86 F N 0.618 120.511 119.950 -0.095 0.000 2.120 86 F HA -0.184 4.315 4.527 -0.046 0.000 0.300 86 F C 2.634 178.217 175.800 -0.360 0.000 1.095 86 F CA 0.847 58.702 58.000 -0.241 0.000 1.249 86 F CB -1.933 36.924 39.000 -0.239 0.000 0.995 86 F HN 0.068 nan 8.300 nan 0.000 0.480 87 A N -0.045 122.613 122.820 -0.268 0.000 1.898 87 A HA 0.038 4.334 4.320 -0.040 0.000 0.216 87 A C 2.443 179.787 177.584 -0.399 0.000 1.181 87 A CA 1.683 53.361 52.037 -0.598 0.000 0.620 87 A CB -1.210 17.110 19.000 -1.132 0.000 0.819 87 A HN 0.284 nan 8.150 nan 0.000 0.442 88 A N -0.820 121.795 122.820 -0.340 0.000 2.015 88 A HA -0.138 4.159 4.320 -0.040 0.000 0.219 88 A C 1.982 179.376 177.584 -0.317 0.000 1.163 88 A CA 1.368 53.231 52.037 -0.290 0.000 0.646 88 A CB -0.439 18.390 19.000 -0.285 0.000 0.806 88 A HN 0.653 nan 8.150 nan 0.000 0.448 89 Q N -1.486 118.081 119.800 -0.388 0.000 2.472 89 Q HA 0.159 4.475 4.340 -0.040 0.000 0.208 89 Q C 1.140 177.023 176.000 -0.195 0.000 0.958 89 Q CA 0.401 56.014 55.803 -0.317 0.000 0.932 89 Q CB -0.058 28.488 28.738 -0.320 0.000 1.007 89 Q HN 0.873 nan 8.270 nan 0.000 0.508 90 G N 0.817 109.511 108.800 -0.177 0.000 2.147 90 G HA2 -0.268 3.669 3.960 -0.040 0.000 0.244 90 G HA3 -0.268 3.669 3.960 -0.040 0.000 0.244 90 G C 0.510 175.340 174.900 -0.116 0.000 1.005 90 G CA 0.176 45.203 45.100 -0.122 0.000 0.713 90 G HN 0.364 nan 8.290 nan 0.000 0.515 91 L N -0.777 120.361 121.223 -0.143 0.000 2.558 91 L HA 0.380 4.697 4.340 -0.040 0.000 0.225 91 L C 1.106 177.899 176.870 -0.128 0.000 1.128 91 L CA 0.422 55.167 54.840 -0.158 0.000 0.868 91 L CB -0.020 41.900 42.059 -0.232 0.000 1.006 91 L HN 0.231 nan 8.230 nan 0.000 0.454 92 L N -0.878 120.297 121.223 -0.080 0.000 2.362 92 L HA 0.400 4.717 4.340 -0.040 0.000 0.271 92 L C -0.182 176.776 176.870 0.146 0.000 1.002 92 L CA -0.480 54.374 54.840 0.023 0.000 0.818 92 L CB 2.038 44.116 42.059 0.031 0.000 1.298 92 L HN -0.215 nan 8.230 nan 0.000 0.420 93 T N 3.434 118.076 114.554 0.147 0.000 2.794 93 T HA 0.276 4.602 4.350 -0.040 0.000 0.296 93 T C -2.341 172.460 174.700 0.168 0.000 0.949 93 T CA -0.945 61.231 62.100 0.125 0.000 1.101 93 T CB 0.892 69.791 68.868 0.053 0.000 0.905 93 T HN 0.317 nan 8.240 nan 0.000 0.516 94 P HA 0.261 nan 4.420 nan 0.000 0.272 94 P C 0.028 177.276 177.300 -0.085 0.000 1.223 94 P CA -0.342 62.605 63.100 -0.255 0.000 0.784 94 P CB 0.379 31.830 31.700 -0.415 0.000 0.923 95 I N -2.604 117.945 120.570 -0.034 0.000 3.083 95 I HA 0.307 4.454 4.170 -0.040 0.000 0.336 95 I C 0.218 176.464 176.117 0.214 0.000 1.497 95 I CA -0.387 60.986 61.300 0.121 0.000 0.936 95 I CB 0.182 38.306 38.000 0.206 0.000 1.671 95 I HN -0.071 nan 8.210 nan 0.000 0.535 96 D N 2.848 123.351 120.400 0.171 0.000 2.182 96 D HA -0.201 4.415 4.640 -0.040 0.000 0.201 96 D C 1.593 178.000 176.300 0.179 0.000 0.986 96 D CA 1.981 56.130 54.000 0.248 0.000 0.847 96 D CB 0.056 40.999 40.800 0.238 0.000 0.942 96 D HN 0.676 nan 8.370 nan 0.000 0.467 97 D N 0.503 120.975 120.400 0.119 0.000 2.117 97 D HA -0.112 4.504 4.640 -0.040 0.000 0.198 97 D C 2.134 178.471 176.300 0.063 0.000 0.982 97 D CA 0.399 54.448 54.000 0.081 0.000 0.828 97 D CB -0.803 40.030 40.800 0.054 0.000 0.967 97 D HN 0.110 nan 8.370 nan 0.000 0.464 98 V N -0.183 119.770 119.914 0.065 0.000 2.287 98 V HA -0.236 3.861 4.120 -0.040 0.000 0.248 98 V C 2.118 178.152 176.094 -0.099 0.000 1.053 98 V CA 1.756 64.050 62.300 -0.010 0.000 1.027 98 V CB -0.805 31.017 31.823 -0.001 0.000 0.646 98 V HN 0.241 nan 8.190 nan 0.000 0.447 99 W N 0.024 121.218 121.300 -0.177 0.000 2.595 99 W HA -0.022 4.621 4.660 -0.030 0.000 0.257 99 W C 2.160 178.580 176.519 -0.165 0.000 1.267 99 W CA 0.763 57.916 57.345 -0.321 0.000 1.300 99 W CB -0.331 28.566 29.460 -0.937 0.000 1.120 99 W HN 0.277 nan 8.180 nan 0.000 0.618 100 D N 0.079 120.536 120.400 0.096 0.000 2.178 100 D HA -0.172 4.444 4.640 -0.040 0.000 0.201 100 D C 1.913 178.236 176.300 0.038 0.000 0.980 100 D CA 1.314 55.361 54.000 0.078 0.000 0.842 100 D CB -0.074 40.768 40.800 0.070 0.000 0.948 100 D HN 0.112 nan 8.370 nan 0.000 0.472 101 K N 0.931 121.329 120.400 -0.003 0.000 2.067 101 K HA 0.038 4.334 4.320 -0.040 0.000 0.203 101 K C 2.022 178.588 176.600 -0.055 0.000 1.048 101 K CA 0.550 56.821 56.287 -0.026 0.000 0.954 101 K CB -0.121 32.359 32.500 -0.034 0.000 0.737 101 K HN 0.273 nan 8.250 nan 0.000 0.444 102 I N -3.135 117.354 120.570 -0.134 0.000 3.860 102 I HA 0.336 4.483 4.170 -0.040 0.000 0.319 102 I C 1.733 177.826 176.117 -0.040 0.000 1.279 102 I CA 0.436 61.643 61.300 -0.156 0.000 1.220 102 I CB -0.055 37.758 38.000 -0.311 0.000 1.027 102 I HN 0.056 nan 8.210 nan 0.000 0.428 103 G N 1.821 110.652 108.800 0.052 0.000 2.450 103 G HA2 -0.201 3.735 3.960 -0.040 0.000 0.220 103 G HA3 -0.201 3.735 3.960 -0.040 0.000 0.220 103 G C 1.577 176.636 174.900 0.265 0.000 1.130 103 G CA 0.762 46.055 45.100 0.322 0.000 0.760 103 G HN 0.544 nan 8.290 nan 0.000 0.557 104 G N -0.419 108.453 108.800 0.120 0.000 2.559 104 G HA2 0.012 3.948 3.960 -0.040 0.000 0.216 104 G HA3 0.012 3.948 3.960 -0.040 0.000 0.216 104 G C 1.518 176.414 174.900 -0.007 0.000 1.126 104 G CA 1.389 46.527 45.100 0.064 0.000 0.778 104 G HN 0.390 nan 8.290 nan 0.000 0.543 105 T N 0.088 114.587 114.554 -0.091 0.000 3.065 105 T HA 0.317 4.643 4.350 -0.040 0.000 0.252 105 T C -0.193 174.160 174.700 -0.579 0.000 1.099 105 T CA 0.159 62.016 62.100 -0.405 0.000 1.063 105 T CB 0.019 68.495 68.868 -0.653 0.000 0.948 105 T HN 0.118 nan 8.240 nan 0.000 0.506 106 F N 2.261 122.277 119.950 0.111 0.000 2.577 106 F HA 0.480 4.985 4.527 -0.036 0.000 0.318 106 F C 0.318 176.231 175.800 0.189 0.000 1.065 106 F CA -1.952 56.158 58.000 0.184 0.000 0.929 106 F CB 1.180 40.373 39.000 0.323 0.000 1.237 106 F HN -0.084 nan 8.300 nan 0.000 0.468 107 N N -0.201 118.710 118.700 0.352 0.000 2.405 107 N HA 0.123 4.839 4.740 -0.040 0.000 0.269 107 N C 0.205 175.850 175.510 0.226 0.000 1.249 107 N CA -0.361 52.829 53.050 0.233 0.000 0.974 107 N CB 0.354 38.940 38.487 0.165 0.000 1.204 107 N HN 0.466 nan 8.380 nan 0.000 0.565 108 D N -0.671 119.818 120.400 0.148 0.000 2.219 108 D HA -0.024 4.592 4.640 -0.040 0.000 0.205 108 D C 1.610 177.958 176.300 0.080 0.000 0.970 108 D CA 1.437 55.502 54.000 0.109 0.000 0.851 108 D CB -0.504 40.338 40.800 0.070 0.000 0.943 108 D HN 0.686 nan 8.370 nan 0.000 0.488 109 A N 0.828 123.700 122.820 0.087 0.000 1.898 109 A HA 0.027 4.323 4.320 -0.040 0.000 0.216 109 A C 2.276 179.910 177.584 0.084 0.000 1.181 109 A CA 1.822 53.892 52.037 0.056 0.000 0.620 109 A CB -0.549 18.489 19.000 0.065 0.000 0.819 109 A HN 0.222 nan 8.150 nan 0.000 0.442 110 A N -0.282 122.637 122.820 0.166 0.000 1.968 110 A HA -0.083 4.213 4.320 -0.040 0.000 0.217 110 A C 2.081 179.750 177.584 0.141 0.000 1.169 110 A CA 1.664 53.824 52.037 0.206 0.000 0.638 110 A CB -0.330 18.905 19.000 0.391 0.000 0.812 110 A HN 0.530 nan 8.150 nan 0.000 0.446 111 K N -0.100 120.377 120.400 0.127 0.000 2.025 111 K HA -0.069 4.228 4.320 -0.040 0.000 0.207 111 K C 2.364 178.887 176.600 -0.128 0.000 1.049 111 K CA 1.547 57.819 56.287 -0.024 0.000 0.933 111 K CB -0.210 32.340 32.500 0.084 0.000 0.714 111 K HN 0.402 nan 8.250 nan 0.000 0.438 112 S N 1.606 117.263 115.700 -0.072 0.000 2.370 112 S HA -0.138 4.309 4.470 -0.040 0.000 0.226 112 S C 1.878 176.439 174.600 -0.066 0.000 1.033 112 S CA 1.557 59.699 58.200 -0.098 0.000 1.011 112 S CB -0.321 62.834 63.200 -0.076 0.000 0.852 112 S HN 0.296 nan 8.310 nan 0.000 0.457 113 L N 0.196 121.410 121.223 -0.014 0.000 2.376 113 L HA 0.252 4.569 4.340 -0.040 0.000 0.219 113 L C 1.529 178.421 176.870 0.036 0.000 1.133 113 L CA 1.221 56.081 54.840 0.033 0.000 0.816 113 L CB -0.665 41.433 42.059 0.064 0.000 0.933 113 L HN -0.035 nan 8.230 nan 0.000 0.449 114 S N -1.245 114.446 115.700 -0.016 0.000 2.556 114 S HA 0.216 4.662 4.470 -0.040 0.000 0.216 114 S C 0.617 175.185 174.600 -0.053 0.000 0.970 114 S CA -0.025 58.184 58.200 0.016 0.000 0.912 114 S CB -0.041 63.164 63.200 0.008 0.000 0.790 114 S HN 0.423 nan 8.310 nan 0.000 0.504 115 K N 0.952 121.252 120.400 -0.166 0.000 2.208 115 K HA 0.579 4.876 4.320 -0.040 0.000 0.247 115 K C 0.395 176.991 176.600 -0.007 0.000 0.953 115 K CA -0.584 55.553 56.287 -0.249 0.000 0.837 115 K CB 1.541 33.741 32.500 -0.500 0.000 1.131 115 K HN 0.189 nan 8.250 nan 0.000 0.431 116 G N 0.633 109.521 108.800 0.148 0.000 2.547 116 G HA2 0.139 4.075 3.960 -0.040 0.000 0.291 116 G HA3 0.139 4.075 3.960 -0.040 0.000 0.291 116 G C 0.539 175.441 174.900 0.004 0.000 1.211 116 G CA -0.507 44.667 45.100 0.123 0.000 0.950 116 G HN 0.522 nan 8.290 nan 0.000 0.504 117 L N 0.176 121.385 121.223 -0.022 0.000 2.191 117 L HA -0.058 4.258 4.340 -0.040 0.000 0.212 117 L C 2.322 179.161 176.870 -0.051 0.000 1.103 117 L CA 2.318 57.130 54.840 -0.047 0.000 0.769 117 L CB -0.525 41.503 42.059 -0.052 0.000 0.908 117 L HN 0.681 nan 8.230 nan 0.000 0.438 118 D N -1.092 119.304 120.400 -0.006 0.000 2.378 118 D HA -0.007 4.609 4.640 -0.040 0.000 0.222 118 D C 1.697 177.886 176.300 -0.186 0.000 0.980 118 D CA 0.843 54.832 54.000 -0.017 0.000 0.907 118 D CB -0.583 40.308 40.800 0.152 0.000 0.899 118 D HN 0.414 nan 8.370 nan 0.000 0.527 119 G N -0.431 108.251 108.800 -0.197 0.000 2.179 119 G HA2 -0.269 3.667 3.960 -0.040 0.000 0.260 119 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.260 119 G C 0.080 174.687 174.900 -0.489 0.000 0.977 119 G CA 0.239 45.137 45.100 -0.337 0.000 0.641 119 G HN 0.571 nan 8.290 nan 0.000 0.533 120 H N -0.744 118.194 119.070 -0.221 0.000 2.505 120 H HA 0.468 4.988 4.556 -0.061 0.000 0.351 120 H C 0.082 175.049 175.328 -0.602 0.000 1.151 120 H CA -0.383 55.444 56.048 -0.369 0.000 1.339 120 H CB 0.574 30.107 29.762 -0.382 0.000 1.483 120 H HN 0.200 nan 8.280 nan 0.000 0.558 121 Y N 0.979 121.050 120.300 -0.383 0.000 2.319 121 Y HA -0.020 4.512 4.550 -0.030 0.000 0.328 121 Y C 0.351 175.917 175.900 -0.557 0.000 1.133 121 Y CA 0.309 58.127 58.100 -0.470 0.000 1.265 121 Y CB 0.456 38.566 38.460 -0.584 0.000 1.218 121 Y HN 0.572 nan 8.280 nan 0.000 0.508 122 Y N 0.914 121.310 120.300 0.159 0.000 2.425 122 Y HA 0.299 4.822 4.550 -0.045 0.000 0.261 122 Y C -0.464 175.573 175.900 0.228 0.000 1.084 122 Y CA -0.427 57.775 58.100 0.170 0.000 1.248 122 Y CB 0.754 39.278 38.460 0.106 0.000 1.270 122 Y HN 0.415 nan 8.280 nan 0.000 0.524 123 L N 0.123 121.579 121.223 0.389 0.000 2.354 123 L HA 0.780 5.096 4.340 -0.040 0.000 0.269 123 L C -1.141 176.030 176.870 0.501 0.000 1.005 123 L CA -0.877 54.190 54.840 0.378 0.000 0.819 123 L CB 1.915 44.142 42.059 0.280 0.000 1.311 123 L HN -0.273 nan 8.230 nan 0.000 0.423 124 V N 5.784 125.946 119.914 0.412 0.000 2.334 124 V HA 0.494 4.590 4.120 -0.040 0.000 0.281 124 V C -2.145 174.085 176.094 0.227 0.000 1.016 124 V CA -1.390 61.096 62.300 0.311 0.000 0.832 124 V CB 1.269 33.223 31.823 0.218 0.000 0.999 124 V HN 0.688 nan 8.190 nan 0.000 0.439 125 P HA 0.303 nan 4.420 nan 0.000 0.276 125 P C 0.041 177.387 177.300 0.076 0.000 1.244 125 P CA -0.272 62.840 63.100 0.020 0.000 0.801 125 P CB 2.395 34.107 31.700 0.020 0.000 1.006 126 L N 1.856 123.070 121.223 -0.015 0.000 2.638 126 L HA 0.333 4.649 4.340 -0.040 0.000 0.195 126 L C -0.056 176.936 176.870 0.205 0.000 1.065 126 L CA 1.011 55.933 54.840 0.136 0.000 0.859 126 L CB -0.092 42.056 42.059 0.148 0.000 1.269 126 L HN 0.510 nan 8.230 nan 0.000 0.484 127 Y N -1.328 119.080 120.300 0.180 0.000 2.670 127 Y HA 0.699 5.227 4.550 -0.037 0.000 0.334 127 Y C -0.978 175.032 175.900 0.183 0.000 1.185 127 Y CA -1.554 56.674 58.100 0.214 0.000 1.053 127 Y CB 0.441 39.055 38.460 0.258 0.000 1.298 127 Y HN 0.185 nan 8.280 nan 0.000 0.459 128 N N -0.530 118.424 118.700 0.424 0.000 3.277 128 N HA 0.603 5.319 4.740 -0.040 0.000 0.278 128 N C -1.971 173.755 175.510 0.361 0.000 1.544 128 N CA -0.998 52.237 53.050 0.308 0.000 0.869 128 N CB 1.795 40.341 38.487 0.099 0.000 1.584 128 N HN 0.978 nan 8.380 nan 0.000 0.564 129 Y N -4.421 115.982 120.300 0.172 0.000 2.609 129 Y HA 0.820 5.347 4.550 -0.038 0.000 0.336 129 Y C -3.265 172.683 175.900 0.080 0.000 1.129 129 Y CA -2.071 56.095 58.100 0.111 0.000 1.040 129 Y CB 1.760 40.275 38.460 0.091 0.000 1.310 129 Y HN 0.452 nan 8.280 nan 0.000 0.460 130 P HA 0.198 nan 4.420 nan 0.000 0.293 130 P C -1.656 175.620 177.300 -0.040 0.000 1.291 130 P CA -0.201 62.883 63.100 -0.025 0.000 0.867 130 P CB 1.465 33.048 31.700 -0.196 0.000 1.074 131 W N 3.191 124.365 121.300 -0.210 0.000 2.283 131 W HA 0.415 5.052 4.660 -0.037 0.000 0.317 131 W C -0.029 176.263 176.519 -0.378 0.000 1.042 131 W CA 0.296 57.440 57.345 -0.336 0.000 1.348 131 W CB 0.866 30.176 29.460 -0.249 0.000 1.216 131 W HN 0.182 nan 8.180 nan 0.000 0.404 132 V N 0.665 120.294 119.914 -0.475 0.000 3.182 132 V HA 0.673 4.769 4.120 -0.040 0.000 0.308 132 V C -0.863 175.041 176.094 -0.317 0.000 1.240 132 V CA -1.471 60.648 62.300 -0.303 0.000 1.063 132 V CB 1.511 32.905 31.823 -0.716 0.000 1.076 132 V HN -0.093 nan 8.190 nan 0.000 0.446 133 V N 1.714 121.496 119.914 -0.220 0.000 2.348 133 V HA 0.461 4.557 4.120 -0.040 0.000 0.270 133 V C -0.380 175.398 176.094 -0.527 0.000 1.037 133 V CA 0.038 62.170 62.300 -0.279 0.000 0.872 133 V CB 0.097 31.529 31.823 -0.652 0.000 1.002 133 V HN 0.633 nan 8.190 nan 0.000 0.464 134 F N 5.437 125.351 119.950 -0.059 0.000 2.371 134 F HA 0.670 5.173 4.527 -0.040 0.000 0.329 134 F C 0.175 176.031 175.800 0.094 0.000 1.107 134 F CA -0.148 57.837 58.000 -0.025 0.000 1.137 134 F CB 0.965 39.897 39.000 -0.114 0.000 1.214 134 F HN 0.618 nan 8.300 nan 0.000 0.536 135 Y N -1.240 119.111 120.300 0.085 0.000 2.670 135 Y HA 0.510 5.036 4.550 -0.040 0.000 0.334 135 Y C -1.823 174.097 175.900 0.033 0.000 1.185 135 Y CA -1.875 56.245 58.100 0.033 0.000 1.053 135 Y CB 0.843 39.130 38.460 -0.289 0.000 1.298 135 Y HN 0.503 nan 8.280 nan 0.000 0.459 136 N N 1.594 120.407 118.700 0.188 0.000 2.422 136 N HA 0.291 5.007 4.740 -0.040 0.000 0.266 136 N C 0.004 175.632 175.510 0.197 0.000 1.007 136 N CA -0.878 52.251 53.050 0.132 0.000 0.941 136 N CB 1.803 40.445 38.487 0.257 0.000 1.115 136 N HN 0.599 nan 8.380 nan 0.000 0.492 137 K N 0.701 121.124 120.400 0.040 0.000 2.032 137 K HA -0.184 4.112 4.320 -0.040 0.000 0.209 137 K C 1.983 178.725 176.600 0.237 0.000 1.048 137 K CA 1.588 57.981 56.287 0.176 0.000 0.927 137 K CB -0.104 32.434 32.500 0.063 0.000 0.712 137 K HN 0.604 nan 8.250 nan 0.000 0.441 138 S N 0.806 116.606 115.700 0.167 0.000 2.387 138 S HA -0.143 4.303 4.470 -0.040 0.000 0.230 138 S C 2.136 176.830 174.600 0.157 0.000 1.035 138 S CA 1.472 59.755 58.200 0.138 0.000 1.014 138 S CB -0.687 62.575 63.200 0.103 0.000 0.836 138 S HN 0.046 nan 8.310 nan 0.000 0.466 139 V N 0.545 120.602 119.914 0.239 0.000 2.323 139 V HA -0.008 4.088 4.120 -0.040 0.000 0.244 139 V C 2.297 178.515 176.094 0.205 0.000 1.041 139 V CA 1.530 63.967 62.300 0.228 0.000 1.025 139 V CB -1.057 30.976 31.823 0.349 0.000 0.656 139 V HN 0.388 nan 8.190 nan 0.000 0.451 140 F N 0.789 120.826 119.950 0.144 0.000 2.161 140 F HA -0.219 4.284 4.527 -0.040 0.000 0.300 140 F C 2.554 178.332 175.800 -0.036 0.000 1.089 140 F CA 1.953 60.010 58.000 0.094 0.000 1.282 140 F CB -0.789 38.336 39.000 0.208 0.000 1.010 140 F HN 0.237 nan 8.300 nan 0.000 0.485 141 Q N -0.058 119.859 119.800 0.195 0.000 2.020 141 Q HA -0.147 4.169 4.340 -0.040 0.000 0.198 141 Q C 2.455 178.443 176.000 -0.019 0.000 0.974 141 Q CA 2.369 58.222 55.803 0.083 0.000 0.829 141 Q CB -0.785 28.012 28.738 0.098 0.000 0.894 141 Q HN 0.193 nan 8.270 nan 0.000 0.433 142 S N -0.468 115.213 115.700 -0.032 0.000 2.368 142 S HA -0.113 4.334 4.470 -0.040 0.000 0.225 142 S C 1.550 176.049 174.600 -0.169 0.000 1.030 142 S CA 1.365 59.522 58.200 -0.072 0.000 0.999 142 S CB -0.176 63.001 63.200 -0.038 0.000 0.844 142 S HN 0.474 nan 8.310 nan 0.000 0.459 143 K N 0.038 120.227 120.400 -0.352 0.000 2.426 143 K HA 0.201 4.497 4.320 -0.040 0.000 0.193 143 K C 1.025 177.289 176.600 -0.560 0.000 1.028 143 K CA 0.533 56.474 56.287 -0.576 0.000 1.047 143 K CB 0.002 31.863 32.500 -1.065 0.000 0.821 143 K HN 0.511 nan 8.250 nan 0.000 0.513 144 G N 2.022 110.592 108.800 -0.383 0.000 2.248 144 G HA2 -0.232 3.704 3.960 -0.040 0.000 0.263 144 G HA3 -0.232 3.704 3.960 -0.040 0.000 0.263 144 G C -0.679 174.176 174.900 -0.075 0.000 1.082 144 G CA -0.235 44.760 45.100 -0.174 0.000 0.863 144 G HN 0.130 nan 8.290 nan 0.000 0.495 145 Y N -0.151 119.991 120.300 -0.263 0.000 2.342 145 Y HA 0.678 5.205 4.550 -0.039 0.000 0.334 145 Y C 0.645 176.341 175.900 -0.342 0.000 1.067 145 Y CA -2.002 55.800 58.100 -0.496 0.000 1.128 145 Y CB 1.379 39.128 38.460 -1.186 0.000 1.200 145 Y HN 0.259 nan 8.280 nan 0.000 0.464 146 E N 0.565 120.695 120.200 -0.116 0.000 2.227 146 E HA 0.452 4.778 4.350 -0.040 0.000 0.268 146 E C -0.901 175.629 176.600 -0.117 0.000 0.990 146 E CA -0.909 55.456 56.400 -0.059 0.000 0.856 146 E CB 1.377 31.029 29.700 -0.079 0.000 1.159 146 E HN 0.289 nan 8.360 nan 0.000 0.401 147 V N 4.500 124.337 119.914 -0.129 0.000 2.540 147 V HA 0.119 4.215 4.120 -0.040 0.000 0.297 147 V C -1.836 173.983 176.094 -0.458 0.000 1.024 147 V CA -0.819 61.207 62.300 -0.457 0.000 1.105 147 V CB 0.115 31.715 31.823 -0.373 0.000 0.938 147 V HN 0.586 nan 8.190 nan 0.000 0.482 148 P HA 0.343 nan 4.420 nan 0.000 0.293 148 P C -0.070 177.045 177.300 -0.308 0.000 1.300 148 P CA -0.448 62.439 63.100 -0.355 0.000 0.792 148 P CB 1.878 33.438 31.700 -0.233 0.000 0.925 149 A N 2.998 125.712 122.820 -0.175 0.000 2.195 149 A HA 0.215 4.512 4.320 -0.040 0.000 0.210 149 A C 0.979 178.526 177.584 -0.061 0.000 1.165 149 A CA 0.611 52.584 52.037 -0.106 0.000 0.806 149 A CB -0.211 18.749 19.000 -0.067 0.000 0.847 149 A HN 0.660 nan 8.150 nan 0.000 0.482 150 S N -3.317 112.353 115.700 -0.051 0.000 2.632 150 S HA 0.378 4.825 4.470 -0.040 0.000 0.289 150 S C 0.465 175.114 174.600 0.082 0.000 1.115 150 S CA -0.501 57.717 58.200 0.030 0.000 0.889 150 S CB 0.523 63.744 63.200 0.034 0.000 1.116 150 S HN 0.400 nan 8.310 nan 0.000 0.486 151 W N 1.473 122.754 121.300 -0.031 0.000 2.358 151 W HA -0.140 4.497 4.660 -0.039 0.000 0.303 151 W C 1.649 178.192 176.519 0.040 0.000 1.208 151 W CA 2.222 59.585 57.345 0.029 0.000 1.274 151 W CB -0.198 29.288 29.460 0.044 0.000 1.138 151 W HN 1.074 nan 8.180 nan 0.000 0.515 152 E N 0.404 120.674 120.200 0.115 0.000 2.058 152 E HA -0.216 4.110 4.350 -0.040 0.000 0.194 152 E C 2.295 178.822 176.600 -0.121 0.000 0.997 152 E CA 1.792 58.184 56.400 -0.014 0.000 0.801 152 E CB -0.379 29.341 29.700 0.034 0.000 0.746 152 E HN 0.158 nan 8.360 nan 0.000 0.450 153 A N 0.275 123.039 122.820 -0.093 0.000 1.969 153 A HA -0.146 4.150 4.320 -0.040 0.000 0.218 153 A C 1.928 179.399 177.584 -0.187 0.000 1.169 153 A CA 1.030 52.985 52.037 -0.136 0.000 0.635 153 A CB -0.687 18.243 19.000 -0.116 0.000 0.810 153 A HN 0.483 nan 8.150 nan 0.000 0.445 154 F N 0.875 120.583 119.950 -0.404 0.000 2.113 154 F HA -0.097 4.407 4.527 -0.039 0.000 0.297 154 F C 1.959 177.376 175.800 -0.638 0.000 1.103 154 F CA 1.003 58.697 58.000 -0.511 0.000 1.248 154 F CB -0.171 38.471 39.000 -0.597 0.000 0.999 154 F HN 0.125 nan 8.300 nan 0.000 0.475 155 I N 0.660 120.768 120.570 -0.770 0.000 2.226 155 I HA -0.232 3.915 4.170 -0.040 0.000 0.245 155 I C 2.716 178.433 176.117 -0.666 0.000 1.100 155 I CA 1.392 62.140 61.300 -0.921 0.000 1.374 155 I CB -2.159 35.416 38.000 -0.708 0.000 1.057 155 I HN 0.199 nan 8.210 nan 0.000 0.413 156 A N 0.982 123.544 122.820 -0.431 0.000 1.877 156 A HA -0.223 4.073 4.320 -0.040 0.000 0.216 156 A C 2.341 179.705 177.584 -0.368 0.000 1.186 156 A CA 1.639 53.486 52.037 -0.317 0.000 0.620 156 A CB -0.958 17.913 19.000 -0.215 0.000 0.822 156 A HN 0.387 nan 8.150 nan 0.000 0.443 157 L N -0.216 120.750 121.223 -0.429 0.000 2.046 157 L HA -0.060 4.256 4.340 -0.040 0.000 0.208 157 L C 2.643 179.166 176.870 -0.577 0.000 1.077 157 L CA 2.265 56.801 54.840 -0.507 0.000 0.747 157 L CB -0.830 40.932 42.059 -0.495 0.000 0.896 157 L HN 0.341 nan 8.230 nan 0.000 0.432 158 A N -0.271 122.136 122.820 -0.688 0.000 1.908 158 A HA -0.236 4.061 4.320 -0.040 0.000 0.218 158 A C 2.418 179.759 177.584 -0.405 0.000 1.181 158 A CA 1.929 53.569 52.037 -0.662 0.000 0.627 158 A CB -0.579 17.728 19.000 -1.154 0.000 0.818 158 A HN 0.534 nan 8.150 nan 0.000 0.445 159 R N -0.626 119.635 120.500 -0.398 0.000 2.096 159 R HA -0.120 4.196 4.340 -0.040 0.000 0.235 159 R C 2.364 178.586 176.300 -0.129 0.000 1.127 159 R CA 1.571 57.581 56.100 -0.150 0.000 0.968 159 R CB -0.278 29.948 30.300 -0.122 0.000 0.861 159 R HN 0.601 nan 8.270 nan 0.000 0.440 160 K N 0.770 121.051 120.400 -0.199 0.000 2.097 160 K HA -0.111 4.185 4.320 -0.040 0.000 0.206 160 K C 2.085 178.617 176.600 -0.113 0.000 1.049 160 K CA 1.314 57.516 56.287 -0.142 0.000 0.933 160 K CB 0.048 32.440 32.500 -0.181 0.000 0.717 160 K HN 0.088 nan 8.250 nan 0.000 0.442 161 M N 0.491 119.947 119.600 -0.240 0.000 2.117 161 M HA -0.210 4.247 4.480 -0.040 0.000 0.262 161 M C 2.227 178.521 176.300 -0.009 0.000 1.065 161 M CA 1.722 56.945 55.300 -0.130 0.000 1.114 161 M CB -0.153 32.319 32.600 -0.214 0.000 1.361 161 M HN 0.198 nan 8.290 nan 0.000 0.408 162 Q N -0.258 119.531 119.800 -0.018 0.000 2.084 162 Q HA -0.175 4.141 4.340 -0.040 0.000 0.202 162 Q C 2.197 178.212 176.000 0.025 0.000 0.978 162 Q CA 2.024 57.842 55.803 0.026 0.000 0.844 162 Q CB -0.303 28.463 28.738 0.048 0.000 0.898 162 Q HN 0.626 nan 8.270 nan 0.000 0.426 163 S N 0.759 116.466 115.700 0.011 0.000 2.419 163 S HA -0.170 4.276 4.470 -0.040 0.000 0.235 163 S C 1.065 175.684 174.600 0.033 0.000 1.019 163 S CA 1.503 59.713 58.200 0.017 0.000 0.982 163 S CB -0.089 63.115 63.200 0.006 0.000 0.789 163 S HN 0.237 nan 8.310 nan 0.000 0.490 164 D N 0.900 121.332 120.400 0.053 0.000 2.339 164 D HA 0.299 4.915 4.640 -0.040 0.000 0.217 164 D C 1.371 177.711 176.300 0.068 0.000 1.050 164 D CA 0.753 54.797 54.000 0.072 0.000 0.856 164 D CB 0.138 41.019 40.800 0.134 0.000 0.922 164 D HN 0.622 nan 8.370 nan 0.000 0.518 165 G N 0.691 109.526 108.800 0.058 0.000 2.132 165 G HA2 -0.247 3.689 3.960 -0.040 0.000 0.234 165 G HA3 -0.247 3.689 3.960 -0.040 0.000 0.234 165 G C 0.114 175.056 174.900 0.070 0.000 0.989 165 G CA -0.182 44.952 45.100 0.056 0.000 0.676 165 G HN 0.310 nan 8.290 nan 0.000 0.522 166 L N 0.455 121.728 121.223 0.084 0.000 2.331 166 L HA 0.611 4.927 4.340 -0.040 0.000 0.275 166 L C 0.845 177.770 176.870 0.091 0.000 1.022 166 L CA -1.342 53.560 54.840 0.103 0.000 0.812 166 L CB 1.922 44.065 42.059 0.140 0.000 1.257 166 L HN -0.094 nan 8.230 nan 0.000 0.435 167 V N 4.130 124.107 119.914 0.105 0.000 2.521 167 V HA 0.045 4.141 4.120 -0.040 0.000 0.286 167 V C -1.441 174.727 176.094 0.124 0.000 1.034 167 V CA -0.740 61.628 62.300 0.113 0.000 1.045 167 V CB 1.050 32.950 31.823 0.129 0.000 0.974 167 V HN 0.680 nan 8.190 nan 0.000 0.480 168 P HA -0.017 nan 4.420 nan 0.000 0.214 168 P C 0.058 177.442 177.300 0.140 0.000 1.162 168 P CA 1.003 64.143 63.100 0.065 0.000 0.879 168 P CB 0.242 31.933 31.700 -0.016 0.000 0.786 169 L N -0.832 120.496 121.223 0.175 0.000 2.318 169 L HA 0.494 4.810 4.340 -0.040 0.000 0.277 169 L C 0.092 177.140 176.870 0.298 0.000 1.008 169 L CA -1.294 53.698 54.840 0.252 0.000 0.846 169 L CB 1.204 43.413 42.059 0.249 0.000 1.220 169 L HN -0.123 nan 8.230 nan 0.000 0.423 170 A N 3.420 126.421 122.820 0.303 0.000 2.565 170 A HA 0.333 4.630 4.320 -0.040 0.000 0.237 170 A C -0.849 177.003 177.584 0.446 0.000 1.053 170 A CA 0.653 52.877 52.037 0.311 0.000 0.755 170 A CB -0.026 19.131 19.000 0.260 0.000 0.980 170 A HN 0.520 nan 8.150 nan 0.000 0.506 171 F N 1.194 121.267 119.950 0.204 0.000 2.604 171 F HA 0.592 5.095 4.527 -0.040 0.000 0.316 171 F C -0.335 175.578 175.800 0.188 0.000 1.136 171 F CA -0.185 57.955 58.000 0.232 0.000 0.989 171 F CB 1.620 40.783 39.000 0.272 0.000 1.258 171 F HN 0.932 nan 8.300 nan 0.000 0.451 172 A N 3.920 126.487 122.820 -0.421 0.000 2.488 172 A HA 0.613 4.910 4.320 -0.040 0.000 0.298 172 A C -1.255 176.051 177.584 -0.464 0.000 1.044 172 A CA -0.346 51.495 52.037 -0.326 0.000 0.693 172 A CB 1.622 20.574 19.000 -0.079 0.000 1.272 172 A HN 0.678 nan 8.150 nan 0.000 0.402 173 D N 0.612 120.816 120.400 -0.327 0.000 2.615 173 D HA 0.100 4.716 4.640 -0.040 0.000 0.274 173 D C 1.035 177.256 176.300 -0.131 0.000 1.512 173 D CA 0.021 53.883 54.000 -0.231 0.000 0.803 173 D CB 0.297 40.989 40.800 -0.179 0.000 1.182 173 D HN 0.535 nan 8.370 nan 0.000 0.473 174 K N 0.253 120.584 120.400 -0.115 0.000 2.152 174 K HA -0.113 4.183 4.320 -0.040 0.000 0.206 174 K C 0.623 177.187 176.600 -0.061 0.000 1.048 174 K CA 1.273 57.519 56.287 -0.069 0.000 0.933 174 K CB 0.206 32.670 32.500 -0.061 0.000 0.721 174 K HN 0.127 nan 8.250 nan 0.000 0.447 175 D N -0.983 119.346 120.400 -0.118 0.000 2.347 175 D HA -0.019 4.597 4.640 -0.040 0.000 0.215 175 D C 1.324 177.545 176.300 -0.132 0.000 0.976 175 D CA 1.121 55.044 54.000 -0.130 0.000 0.884 175 D CB 0.564 41.196 40.800 -0.280 0.000 0.915 175 D HN 0.541 nan 8.370 nan 0.000 0.526 176 G N 1.196 109.932 108.800 -0.106 0.000 2.900 176 G HA2 -0.317 3.619 3.960 -0.040 0.000 0.223 176 G HA3 -0.317 3.619 3.960 -0.040 0.000 0.223 176 G C 1.204 176.174 174.900 0.117 0.000 1.293 176 G CA 0.371 45.491 45.100 0.034 0.000 0.792 176 G HN 0.399 nan 8.290 nan 0.000 0.527 177 W N 0.771 122.201 121.300 0.215 0.000 2.476 177 W HA 0.255 4.892 4.660 -0.039 0.000 0.281 177 W C -0.825 175.952 176.519 0.432 0.000 1.230 177 W CA 1.326 58.854 57.345 0.306 0.000 1.287 177 W CB -1.649 27.991 29.460 0.300 0.000 1.108 177 W HN 0.380 nan 8.180 nan 0.000 0.567 178 P HA -0.135 nan 4.420 nan 0.000 0.215 178 P C 2.167 179.791 177.300 0.539 0.000 1.153 178 P CA 3.559 66.764 63.100 0.176 0.000 0.853 178 P CB -0.336 31.181 31.700 -0.306 0.000 0.788 179 A N -0.758 122.311 122.820 0.415 0.000 2.067 179 A HA -0.132 4.164 4.320 -0.040 0.000 0.219 179 A C 2.065 180.006 177.584 0.595 0.000 1.158 179 A CA 1.078 53.497 52.037 0.637 0.000 0.661 179 A CB -1.584 17.828 19.000 0.686 0.000 0.801 179 A HN 0.131 nan 8.150 nan 0.000 0.452 180 L N -0.719 120.763 121.223 0.433 0.000 2.127 180 L HA -0.166 4.150 4.340 -0.040 0.000 0.211 180 L C 2.723 179.621 176.870 0.046 0.000 1.089 180 L CA 1.042 55.999 54.840 0.194 0.000 0.757 180 L CB -0.923 41.111 42.059 -0.043 0.000 0.899 180 L HN 0.472 nan 8.230 nan 0.000 0.434 181 G N -0.677 108.238 108.800 0.192 0.000 2.422 181 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.218 181 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.218 181 G C 1.606 176.672 174.900 0.276 0.000 1.146 181 G CA 1.268 46.421 45.100 0.088 0.000 0.769 181 G HN 0.282 nan 8.290 nan 0.000 0.547 182 T N 0.372 115.081 114.554 0.259 0.000 2.812 182 T HA -0.032 4.294 4.350 -0.040 0.000 0.264 182 T C 1.886 176.265 174.700 -0.535 0.000 1.042 182 T CA 0.806 62.755 62.100 -0.253 0.000 1.140 182 T CB -0.250 68.379 68.868 -0.397 0.000 0.870 182 T HN 0.254 nan 8.240 nan 0.000 0.445 183 F N 2.608 122.340 119.950 -0.363 0.000 2.065 183 F HA -0.211 4.291 4.527 -0.041 0.000 0.298 183 F C 1.951 177.571 175.800 -0.299 0.000 1.112 183 F CA 1.623 59.469 58.000 -0.255 0.000 1.212 183 F CB -0.281 38.755 39.000 0.060 0.000 0.975 183 F HN 0.063 nan 8.300 nan 0.000 0.476 184 D N 0.427 120.788 120.400 -0.066 0.000 2.092 184 D HA -0.221 4.396 4.640 -0.040 0.000 0.193 184 D C 2.195 178.182 176.300 -0.522 0.000 0.994 184 D CA 1.758 55.564 54.000 -0.323 0.000 0.828 184 D CB -0.653 39.970 40.800 -0.294 0.000 0.963 184 D HN 0.350 nan 8.370 nan 0.000 0.450 185 I N 0.559 120.861 120.570 -0.447 0.000 2.315 185 I HA -0.151 3.995 4.170 -0.040 0.000 0.248 185 I C 2.168 177.881 176.117 -0.673 0.000 1.117 185 I CA 0.860 61.837 61.300 -0.538 0.000 1.404 185 I CB -0.218 37.374 38.000 -0.680 0.000 1.071 185 I HN -0.038 nan 8.210 nan 0.000 0.419 186 L N 0.061 120.818 121.223 -0.776 0.000 2.046 186 L HA -0.230 4.086 4.340 -0.040 0.000 0.208 186 L C 2.318 178.849 176.870 -0.566 0.000 1.077 186 L CA 1.585 56.028 54.840 -0.662 0.000 0.747 186 L CB -0.900 40.749 42.059 -0.684 0.000 0.896 186 L HN 0.310 nan 8.230 nan 0.000 0.432 187 N N 0.427 118.723 118.700 -0.673 0.000 2.120 187 N HA -0.159 4.558 4.740 -0.040 0.000 0.188 187 N C 1.850 177.117 175.510 -0.405 0.000 1.024 187 N CA 1.359 54.083 53.050 -0.543 0.000 0.852 187 N CB -0.185 37.984 38.487 -0.530 0.000 1.003 187 N HN 0.196 nan 8.380 nan 0.000 0.424 188 L N -0.112 120.852 121.223 -0.431 0.000 2.131 188 L HA -0.072 4.244 4.340 -0.040 0.000 0.210 188 L C 2.374 179.162 176.870 -0.137 0.000 1.092 188 L CA 0.812 55.490 54.840 -0.270 0.000 0.759 188 L CB -0.219 41.738 42.059 -0.170 0.000 0.903 188 L HN 0.131 nan 8.230 nan 0.000 0.435 189 R N -0.177 120.226 120.500 -0.162 0.000 2.127 189 R HA 0.075 4.391 4.340 -0.040 0.000 0.217 189 R C 2.102 178.398 176.300 -0.006 0.000 1.074 189 R CA 1.125 57.204 56.100 -0.035 0.000 0.991 189 R CB -0.160 30.110 30.300 -0.051 0.000 0.895 189 R HN 0.396 nan 8.270 nan 0.000 0.450 190 I N -0.108 120.373 120.570 -0.148 0.000 2.556 190 I HA -0.085 4.061 4.170 -0.040 0.000 0.251 190 I C 0.942 177.002 176.117 -0.095 0.000 1.105 190 I CA 1.049 62.276 61.300 -0.122 0.000 1.436 190 I CB 0.020 37.875 38.000 -0.242 0.000 1.139 190 I HN 0.106 nan 8.210 nan 0.000 0.438 191 N N -0.231 118.275 118.700 -0.324 0.000 2.294 191 N HA 0.290 5.006 4.740 -0.040 0.000 0.186 191 N C 0.379 175.437 175.510 -0.754 0.000 1.107 191 N CA 0.471 53.248 53.050 -0.455 0.000 0.884 191 N CB 1.069 39.135 38.487 -0.703 0.000 1.030 191 N HN 0.348 nan 8.380 nan 0.000 0.482 192 G N 0.412 108.627 108.800 -0.974 0.000 2.712 192 G HA2 -0.329 3.607 3.960 -0.040 0.000 0.683 192 G HA3 -0.329 3.607 3.960 -0.040 0.000 0.683 192 G C -0.112 174.471 174.900 -0.529 0.000 1.320 192 G CA -0.241 44.187 45.100 -1.120 0.000 0.847 192 G HN 0.174 nan 8.290 nan 0.000 0.553 193 Y N 0.438 120.223 120.300 -0.858 0.000 2.163 193 Y HA -0.035 4.489 4.550 -0.044 0.000 0.288 193 Y C 2.611 178.298 175.900 -0.354 0.000 1.136 193 Y CA 2.712 60.334 58.100 -0.796 0.000 1.147 193 Y CB -0.052 37.548 38.460 -1.434 0.000 0.987 193 Y HN 0.552 nan 8.280 nan 0.000 0.509 194 D N -0.881 119.413 120.400 -0.177 0.000 2.117 194 D HA -0.235 4.381 4.640 -0.040 0.000 0.197 194 D C 1.888 178.078 176.300 -0.183 0.000 0.987 194 D CA 1.666 55.586 54.000 -0.134 0.000 0.829 194 D CB -0.723 40.081 40.800 0.007 0.000 0.961 194 D HN 0.511 nan 8.370 nan 0.000 0.460 195 Y N 0.450 120.598 120.300 -0.254 0.000 2.163 195 Y HA -0.238 4.290 4.550 -0.037 0.000 0.288 195 Y C 2.496 178.232 175.900 -0.272 0.000 1.136 195 Y CA 1.966 59.924 58.100 -0.237 0.000 1.147 195 Y CB -0.423 37.907 38.460 -0.217 0.000 0.987 195 Y HN 0.046 nan 8.280 nan 0.000 0.509 196 H N 0.143 119.050 119.070 -0.272 0.000 2.319 196 H HA -0.212 4.322 4.556 -0.038 0.000 0.297 196 H C 2.003 177.062 175.328 -0.449 0.000 1.097 196 H CA 2.660 58.495 56.048 -0.354 0.000 1.285 196 H CB -0.384 29.167 29.762 -0.351 0.000 1.368 196 H HN 0.330 nan 8.280 nan 0.000 0.495 197 I N 0.752 120.977 120.570 -0.575 0.000 2.315 197 I HA -0.205 3.941 4.170 -0.040 0.000 0.248 197 I C 2.237 178.093 176.117 -0.435 0.000 1.117 197 I CA 1.257 62.231 61.300 -0.544 0.000 1.404 197 I CB -0.982 36.685 38.000 -0.554 0.000 1.071 197 I HN 0.313 nan 8.210 nan 0.000 0.419 198 K N 0.379 120.515 120.400 -0.440 0.000 2.063 198 K HA -0.209 4.088 4.320 -0.040 0.000 0.208 198 K C 2.096 178.383 176.600 -0.522 0.000 1.048 198 K CA 1.229 57.260 56.287 -0.426 0.000 0.928 198 K CB -0.325 31.919 32.500 -0.425 0.000 0.713 198 K HN 0.143 nan 8.250 nan 0.000 0.442 199 L N 0.822 121.624 121.223 -0.702 0.000 2.056 199 L HA -0.129 4.187 4.340 -0.040 0.000 0.207 199 L C 2.063 178.582 176.870 -0.585 0.000 1.078 199 L CA 1.593 55.965 54.840 -0.781 0.000 0.749 199 L CB -0.261 41.234 42.059 -0.939 0.000 0.901 199 L HN 0.130 nan 8.230 nan 0.000 0.433 200 M N -0.439 118.866 119.600 -0.490 0.000 2.213 200 M HA -0.190 4.266 4.480 -0.040 0.000 0.263 200 M C 1.951 178.244 176.300 -0.011 0.000 1.062 200 M CA 1.579 56.739 55.300 -0.233 0.000 1.105 200 M CB -1.006 31.417 32.600 -0.294 0.000 1.385 200 M HN 0.277 nan 8.290 nan 0.000 0.417 201 K N -1.518 118.832 120.400 -0.083 0.000 2.444 201 K HA -0.031 4.265 4.320 -0.040 0.000 0.193 201 K C 0.009 176.477 176.600 -0.221 0.000 1.024 201 K CA 0.008 56.348 56.287 0.089 0.000 1.077 201 K CB -0.171 32.337 32.500 0.013 0.000 0.833 201 K HN 0.244 nan 8.250 nan 0.000 0.517 202 H N 0.547 119.260 119.070 -0.595 0.000 2.936 202 H HA -0.180 4.351 4.556 -0.041 0.000 0.276 202 H C 0.928 175.989 175.328 -0.446 0.000 1.216 202 H CA 1.230 56.834 56.048 -0.739 0.000 1.132 202 H CB -1.496 27.379 29.762 -1.479 0.000 1.303 202 H HN 0.490 nan 8.280 nan 0.000 0.370 203 E N -0.629 119.314 120.200 -0.429 0.000 2.216 203 E HA 0.083 4.410 4.350 -0.040 0.000 0.192 203 E C 0.010 176.370 176.600 -0.401 0.000 0.988 203 E CA 0.981 57.162 56.400 -0.364 0.000 0.834 203 E CB 0.447 29.990 29.700 -0.260 0.000 0.772 203 E HN 0.236 nan 8.360 nan 0.000 0.479 204 V N 3.019 122.653 119.914 -0.467 0.000 2.555 204 V HA 0.353 4.450 4.120 -0.040 0.000 0.302 204 V C -2.302 173.523 176.094 -0.449 0.000 1.038 204 V CA -1.896 60.150 62.300 -0.423 0.000 0.887 204 V CB 1.742 33.247 31.823 -0.529 0.000 0.991 204 V HN 0.166 nan 8.190 nan 0.000 0.434 205 P HA 0.189 nan 4.420 nan 0.000 0.278 205 P C -0.180 177.071 177.300 -0.081 0.000 1.258 205 P CA -0.492 62.535 63.100 -0.121 0.000 0.811 205 P CB 1.107 32.796 31.700 -0.017 0.000 1.063 206 W N 0.044 121.386 121.300 0.071 0.000 2.611 206 W HA -0.070 4.566 4.660 -0.040 0.000 0.251 206 W C 2.038 178.619 176.519 0.104 0.000 1.265 206 W CA 1.608 59.001 57.345 0.080 0.000 1.295 206 W CB -1.073 28.417 29.460 0.051 0.000 1.129 206 W HN 0.350 nan 8.180 nan 0.000 0.630 207 T N -3.302 111.398 114.554 0.243 0.000 3.148 207 T HA -0.024 4.303 4.350 -0.040 0.000 0.253 207 T C 0.262 175.040 174.700 0.130 0.000 1.134 207 T CA -0.046 62.157 62.100 0.172 0.000 1.051 207 T CB -0.302 68.640 68.868 0.123 0.000 0.959 207 T HN -0.074 nan 8.240 nan 0.000 0.525 208 D N 2.379 122.844 120.400 0.109 0.000 2.443 208 D HA 0.150 4.766 4.640 -0.040 0.000 0.239 208 D C -1.394 174.977 176.300 0.118 0.000 1.136 208 D CA -1.861 52.197 54.000 0.095 0.000 0.879 208 D CB 1.185 42.041 40.800 0.094 0.000 1.195 208 D HN -0.065 nan 8.370 nan 0.000 0.443 209 P HA -0.081 nan 4.420 nan 0.000 0.217 209 P C 1.264 178.579 177.300 0.024 0.000 1.148 209 P CA 1.172 64.304 63.100 0.054 0.000 0.828 209 P CB 0.046 31.759 31.700 0.020 0.000 0.783 210 G N -0.465 108.328 108.800 -0.012 0.000 2.450 210 G HA2 -0.222 3.715 3.960 -0.040 0.000 0.220 210 G HA3 -0.222 3.715 3.960 -0.040 0.000 0.220 210 G C 1.566 176.441 174.900 -0.042 0.000 1.130 210 G CA 0.573 45.556 45.100 -0.196 0.000 0.760 210 G HN 0.200 nan 8.290 nan 0.000 0.557 211 V N 0.883 120.884 119.914 0.145 0.000 2.453 211 V HA -0.125 3.971 4.120 -0.040 0.000 0.247 211 V C 3.106 179.350 176.094 0.250 0.000 1.048 211 V CA 2.177 64.617 62.300 0.232 0.000 1.049 211 V CB -0.680 31.366 31.823 0.372 0.000 0.672 211 V HN 0.385 nan 8.190 nan 0.000 0.457 212 T N -0.304 114.379 114.554 0.215 0.000 2.788 212 T HA -0.231 4.095 4.350 -0.040 0.000 0.268 212 T C 1.929 176.713 174.700 0.141 0.000 1.044 212 T CA 1.488 63.720 62.100 0.220 0.000 1.139 212 T CB -0.204 68.750 68.868 0.144 0.000 0.867 212 T HN 0.433 nan 8.240 nan 0.000 0.454 213 K N 0.544 120.964 120.400 0.033 0.000 2.057 213 K HA -0.059 4.237 4.320 -0.040 0.000 0.207 213 K C 2.335 178.884 176.600 -0.086 0.000 1.049 213 K CA 0.931 57.195 56.287 -0.038 0.000 0.931 213 K CB -0.498 31.936 32.500 -0.111 0.000 0.714 213 K HN 0.133 nan 8.250 nan 0.000 0.440 214 V N 0.814 120.620 119.914 -0.179 0.000 2.231 214 V HA -0.270 3.827 4.120 -0.040 0.000 0.248 214 V C 2.021 177.997 176.094 -0.195 0.000 1.054 214 V CA 1.897 63.987 62.300 -0.350 0.000 1.015 214 V CB -0.557 30.837 31.823 -0.715 0.000 0.638 214 V HN 0.170 nan 8.190 nan 0.000 0.444 215 F N 0.409 120.367 119.950 0.013 0.000 2.186 215 F HA -0.116 4.387 4.527 -0.040 0.000 0.299 215 F C 2.295 178.183 175.800 0.147 0.000 1.090 215 F CA 1.470 59.428 58.000 -0.071 0.000 1.307 215 F CB -0.706 38.134 39.000 -0.266 0.000 1.019 215 F HN 0.203 nan 8.300 nan 0.000 0.489 216 D N -0.304 120.260 120.400 0.275 0.000 2.117 216 D HA -0.209 4.407 4.640 -0.040 0.000 0.197 216 D C 2.171 178.610 176.300 0.230 0.000 0.987 216 D CA 1.184 55.328 54.000 0.239 0.000 0.829 216 D CB -0.487 40.399 40.800 0.144 0.000 0.961 216 D HN 0.262 nan 8.370 nan 0.000 0.460 217 Q N -0.650 119.226 119.800 0.127 0.000 2.124 217 Q HA -0.136 4.181 4.340 -0.040 0.000 0.202 217 Q C 1.825 178.012 176.000 0.311 0.000 0.977 217 Q CA 1.022 56.865 55.803 0.067 0.000 0.850 217 Q CB -0.272 28.343 28.738 -0.205 0.000 0.901 217 Q HN 0.316 nan 8.270 nan 0.000 0.429 218 W N 1.081 122.476 121.300 0.157 0.000 2.425 218 W HA -0.058 4.578 4.660 -0.040 0.000 0.277 218 W C 1.442 178.230 176.519 0.449 0.000 1.231 218 W CA 1.151 58.683 57.345 0.311 0.000 1.248 218 W CB -0.171 29.458 29.460 0.281 0.000 1.117 218 W HN 0.197 nan 8.180 nan 0.000 0.568 219 R N -0.078 120.829 120.500 0.679 0.000 2.120 219 R HA -0.186 4.130 4.340 -0.040 0.000 0.234 219 R C 2.145 178.653 176.300 0.345 0.000 1.123 219 R CA 1.840 58.206 56.100 0.444 0.000 0.975 219 R CB -0.512 29.985 30.300 0.329 0.000 0.866 219 R HN 0.276 nan 8.270 nan 0.000 0.446 220 E N 0.675 121.118 120.200 0.406 0.000 2.076 220 E HA -0.154 4.172 4.350 -0.040 0.000 0.190 220 E C 1.914 178.801 176.600 0.479 0.000 0.979 220 E CA 0.454 57.097 56.400 0.405 0.000 0.807 220 E CB 0.031 30.034 29.700 0.505 0.000 0.761 220 E HN 0.127 nan 8.360 nan 0.000 0.454 221 L N 1.357 122.959 121.223 0.633 0.000 2.043 221 L HA -0.157 4.159 4.340 -0.040 0.000 0.212 221 L C 2.291 179.413 176.870 0.420 0.000 1.075 221 L CA 2.302 57.499 54.840 0.596 0.000 0.752 221 L CB -0.688 41.744 42.059 0.621 0.000 0.891 221 L HN 0.221 nan 8.230 nan 0.000 0.432 222 A N -0.774 122.301 122.820 0.425 0.000 2.070 222 A HA -0.021 4.275 4.320 -0.040 0.000 0.220 222 A C 2.379 179.985 177.584 0.036 0.000 1.159 222 A CA 1.346 53.536 52.037 0.255 0.000 0.656 222 A CB -0.993 18.128 19.000 0.202 0.000 0.800 222 A HN 0.581 nan 8.150 nan 0.000 0.453 223 A N -1.768 120.978 122.820 -0.123 0.000 2.121 223 A HA 0.038 4.335 4.320 -0.040 0.000 0.218 223 A C 1.552 178.758 177.584 -0.630 0.000 1.154 223 A CA 1.216 52.989 52.037 -0.440 0.000 0.679 223 A CB -0.532 18.070 19.000 -0.664 0.000 0.795 223 A HN 0.616 nan 8.150 nan 0.000 0.458 224 Y N -0.612 119.693 120.300 0.008 0.000 2.481 224 Y HA 0.258 4.784 4.550 -0.040 0.000 0.247 224 Y C 0.769 176.672 175.900 0.004 0.000 1.151 224 Y CA -0.509 57.563 58.100 -0.046 0.000 1.238 224 Y CB 0.126 38.481 38.460 -0.176 0.000 1.179 224 Y HN 0.286 nan 8.280 nan 0.000 0.524 225 Q N 1.138 121.010 119.800 0.120 0.000 2.235 225 Q HA 0.174 4.490 4.340 -0.040 0.000 0.250 225 Q C -0.238 175.887 176.000 0.207 0.000 0.909 225 Q CA -0.659 55.226 55.803 0.137 0.000 0.910 225 Q CB 1.422 30.139 28.738 -0.035 0.000 1.223 225 Q HN 0.250 nan 8.270 nan 0.000 0.432 226 Q N 2.332 122.306 119.800 0.290 0.000 2.304 226 Q HA -0.092 4.225 4.340 -0.040 0.000 0.315 226 Q C -0.680 175.467 176.000 0.245 0.000 1.075 226 Q CA 0.721 56.675 55.803 0.251 0.000 0.988 226 Q CB 0.559 29.460 28.738 0.273 0.000 1.146 226 Q HN 0.304 nan 8.270 nan 0.000 0.383 227 K N 1.664 122.154 120.400 0.150 0.000 2.276 227 K HA 0.151 4.448 4.320 -0.040 0.000 0.259 227 K C 0.706 177.370 176.600 0.108 0.000 1.001 227 K CA 0.527 56.883 56.287 0.114 0.000 0.927 227 K CB 0.383 32.922 32.500 0.065 0.000 0.969 227 K HN 0.966 nan 8.250 nan 0.000 0.490 228 G N 0.633 109.482 108.800 0.081 0.000 2.198 228 G HA2 -0.339 3.597 3.960 -0.040 0.000 0.260 228 G HA3 -0.339 3.597 3.960 -0.040 0.000 0.260 228 G C 0.864 175.792 174.900 0.046 0.000 1.025 228 G CA 0.497 45.627 45.100 0.051 0.000 0.769 228 G HN 0.713 nan 8.290 nan 0.000 0.507 229 A N 0.221 123.089 122.820 0.081 0.000 1.908 229 A HA -0.094 4.202 4.320 -0.040 0.000 0.218 229 A C 2.051 179.594 177.584 -0.068 0.000 1.181 229 A CA 2.111 54.146 52.037 -0.004 0.000 0.627 229 A CB -0.532 18.463 19.000 -0.009 0.000 0.818 229 A HN 0.695 nan 8.150 nan 0.000 0.445 230 N N -0.628 118.058 118.700 -0.023 0.000 2.453 230 N HA -0.035 4.681 4.740 -0.040 0.000 0.183 230 N C 1.350 176.840 175.510 -0.032 0.000 1.041 230 N CA 0.507 53.538 53.050 -0.031 0.000 0.900 230 N CB -0.118 38.364 38.487 -0.007 0.000 0.961 230 N HN 0.505 nan 8.380 nan 0.000 0.443 231 G N 0.193 108.978 108.800 -0.025 0.000 3.189 231 G HA2 0.019 3.955 3.960 -0.040 0.000 0.225 231 G HA3 0.019 3.955 3.960 -0.040 0.000 0.225 231 G C 0.263 175.142 174.900 -0.035 0.000 1.159 231 G CA -0.329 44.756 45.100 -0.025 0.000 0.763 231 G HN 0.105 nan 8.290 nan 0.000 0.549 232 R N 1.049 121.519 120.500 -0.049 0.000 2.494 232 R HA 0.458 4.774 4.340 -0.040 0.000 0.305 232 R C 0.110 176.362 176.300 -0.080 0.000 0.959 232 R CA -0.415 55.652 56.100 -0.054 0.000 0.864 232 R CB 1.070 31.351 30.300 -0.033 0.000 1.159 232 R HN 0.106 nan 8.270 nan 0.000 0.446 233 T N 1.298 115.793 114.554 -0.099 0.000 2.898 233 T HA 0.051 4.378 4.350 -0.040 0.000 0.301 233 T C 1.551 176.171 174.700 -0.134 0.000 1.049 233 T CA -0.685 61.327 62.100 -0.146 0.000 1.095 233 T CB 0.553 69.286 68.868 -0.226 0.000 0.976 233 T HN 0.888 nan 8.240 nan 0.000 0.539 234 W N 1.551 122.757 121.300 -0.156 0.000 2.402 234 W HA -0.115 4.522 4.660 -0.038 0.000 0.286 234 W C 1.206 177.674 176.519 -0.085 0.000 1.221 234 W CA 0.631 57.886 57.345 -0.149 0.000 1.257 234 W CB -0.919 28.404 29.460 -0.229 0.000 1.120 234 W HN 0.623 nan 8.180 nan 0.000 0.551 235 Q N 1.424 120.659 119.800 -0.942 0.000 2.096 235 Q HA -0.187 4.129 4.340 -0.040 0.000 0.204 235 Q C 1.741 177.558 176.000 -0.306 0.000 0.982 235 Q CA 2.480 57.786 55.803 -0.828 0.000 0.850 235 Q CB -0.641 27.544 28.738 -0.921 0.000 0.901 235 Q HN 0.152 nan 8.270 nan 0.000 0.422 236 D N -0.257 120.008 120.400 -0.225 0.000 2.178 236 D HA -0.086 4.530 4.640 -0.040 0.000 0.202 236 D C 1.630 177.915 176.300 -0.026 0.000 0.974 236 D CA 1.254 55.189 54.000 -0.109 0.000 0.841 236 D CB -0.179 40.568 40.800 -0.089 0.000 0.953 236 D HN 0.307 nan 8.370 nan 0.000 0.478 237 A N 0.811 123.644 122.820 0.022 0.000 1.897 237 A HA 0.044 4.340 4.320 -0.040 0.000 0.215 237 A C 2.281 179.944 177.584 0.132 0.000 1.181 237 A CA 1.800 53.901 52.037 0.106 0.000 0.620 237 A CB -0.571 18.523 19.000 0.158 0.000 0.821 237 A HN 0.215 nan 8.150 nan 0.000 0.443 238 A N -0.158 122.749 122.820 0.145 0.000 1.969 238 A HA -0.135 4.161 4.320 -0.040 0.000 0.218 238 A C 2.114 179.745 177.584 0.078 0.000 1.169 238 A CA 1.842 53.979 52.037 0.167 0.000 0.635 238 A CB -0.412 18.737 19.000 0.249 0.000 0.810 238 A HN 0.536 nan 8.150 nan 0.000 0.445 239 K N -0.132 120.263 120.400 -0.008 0.000 2.148 239 K HA -0.066 4.230 4.320 -0.040 0.000 0.204 239 K C 2.079 178.662 176.600 -0.028 0.000 1.050 239 K CA 1.115 57.363 56.287 -0.065 0.000 0.942 239 K CB -0.300 32.148 32.500 -0.086 0.000 0.724 239 K HN 0.360 nan 8.250 nan 0.000 0.446 240 A N 1.408 124.243 122.820 0.026 0.000 1.933 240 A HA -0.147 4.149 4.320 -0.040 0.000 0.218 240 A C 2.033 179.673 177.584 0.094 0.000 1.175 240 A CA 1.275 53.348 52.037 0.059 0.000 0.628 240 A CB -0.522 18.530 19.000 0.087 0.000 0.814 240 A HN 0.397 nan 8.150 nan 0.000 0.444 241 L N -0.050 121.254 121.223 0.135 0.000 2.027 241 L HA -0.116 4.200 4.340 -0.040 0.000 0.206 241 L C 2.264 179.224 176.870 0.151 0.000 1.074 241 L CA 2.682 57.642 54.840 0.200 0.000 0.745 241 L CB -0.593 41.636 42.059 0.283 0.000 0.898 241 L HN 0.572 nan 8.230 nan 0.000 0.433 242 E N -0.682 119.511 120.200 -0.012 0.000 2.110 242 E HA -0.226 4.100 4.350 -0.040 0.000 0.193 242 E C 1.266 177.771 176.600 -0.157 0.000 0.988 242 E CA 1.121 57.316 56.400 -0.341 0.000 0.804 242 E CB -0.031 29.183 29.700 -0.811 0.000 0.745 242 E HN 0.541 nan 8.360 nan 0.000 0.458 243 N N 0.869 119.521 118.700 -0.081 0.000 2.515 243 N HA -0.042 4.674 4.740 -0.040 0.000 0.191 243 N C -0.305 175.220 175.510 0.025 0.000 1.182 243 N CA 0.505 53.535 53.050 -0.033 0.000 0.879 243 N CB 0.221 38.692 38.487 -0.025 0.000 0.984 243 N HN 0.179 nan 8.380 nan 0.000 0.453 244 K N -0.702 119.739 120.400 0.067 0.000 3.209 244 K HA -0.260 4.037 4.320 -0.040 0.000 0.289 244 K C 0.555 177.224 176.600 0.115 0.000 1.191 244 K CA 0.667 57.023 56.287 0.116 0.000 0.851 244 K CB -1.410 31.154 32.500 0.107 0.000 1.242 244 K HN 0.418 nan 8.250 nan 0.000 0.480 245 Q N -0.429 119.431 119.800 0.099 0.000 2.331 245 Q HA 0.133 4.449 4.340 -0.040 0.000 0.203 245 Q C 0.745 176.820 176.000 0.126 0.000 0.944 245 Q CA 0.964 56.825 55.803 0.096 0.000 0.892 245 Q CB 0.476 29.258 28.738 0.073 0.000 0.983 245 Q HN 0.445 nan 8.270 nan 0.000 0.482 246 A N -0.553 122.361 122.820 0.157 0.000 2.384 246 A HA 0.648 4.944 4.320 -0.040 0.000 0.312 246 A C 0.694 178.427 177.584 0.247 0.000 1.113 246 A CA -0.213 51.938 52.037 0.190 0.000 0.779 246 A CB 1.297 20.417 19.000 0.199 0.000 1.307 246 A HN 0.174 nan 8.150 nan 0.000 0.436 247 G N -0.296 108.665 108.800 0.269 0.000 2.539 247 G HA2 0.390 4.326 3.960 -0.040 0.000 0.215 247 G HA3 0.390 4.326 3.960 -0.040 0.000 0.215 247 G C 0.343 175.519 174.900 0.461 0.000 1.141 247 G CA 0.497 45.822 45.100 0.376 0.000 0.806 247 G HN 0.568 nan 8.290 nan 0.000 0.533 248 M N -0.821 119.002 119.600 0.372 0.000 2.622 248 M HA 0.598 5.055 4.480 -0.040 0.000 0.276 248 M C -1.459 175.048 176.300 0.345 0.000 1.265 248 M CA -0.529 55.001 55.300 0.384 0.000 0.850 248 M CB 2.926 35.766 32.600 0.400 0.000 1.720 248 M HN 0.008 nan 8.290 nan 0.000 0.465 249 M N 1.923 121.733 119.600 0.351 0.000 2.294 249 M HA 0.465 4.922 4.480 -0.040 0.000 0.280 249 M C -2.259 174.283 176.300 0.403 0.000 1.085 249 M CA -0.477 55.046 55.300 0.372 0.000 0.969 249 M CB 1.913 34.701 32.600 0.314 0.000 1.770 249 M HN 0.695 nan 8.290 nan 0.000 0.485 250 F N 5.051 125.167 119.950 0.277 0.000 2.391 250 F HA 0.649 5.152 4.527 -0.041 0.000 0.359 250 F C -0.419 175.478 175.800 0.163 0.000 1.122 250 F CA 0.520 58.665 58.000 0.241 0.000 1.120 250 F CB 0.690 39.900 39.000 0.351 0.000 1.142 250 F HN 0.764 nan 8.300 nan 0.000 0.483 251 Q N 2.480 121.925 119.800 -0.592 0.000 2.847 251 Q HA 0.396 4.713 4.340 -0.040 0.000 0.333 251 Q C -1.013 174.128 176.000 -1.431 0.000 0.779 251 Q CA -0.872 54.225 55.803 -1.176 0.000 0.863 251 Q CB 1.384 29.676 28.738 -0.744 0.000 1.346 251 Q HN 0.785 nan 8.270 nan 0.000 0.498 252 G N 0.093 107.788 108.800 -1.841 0.000 2.420 252 G HA2 0.306 4.242 3.960 -0.040 0.000 0.284 252 G HA3 0.306 4.242 3.960 -0.040 0.000 0.284 252 G C 0.854 175.373 174.900 -0.636 0.000 1.177 252 G CA 0.328 44.696 45.100 -1.219 0.000 0.841 252 G HN 0.582 nan 8.290 nan 0.000 0.527 253 S N 1.259 116.795 115.700 -0.273 0.000 2.400 253 S HA -0.209 4.237 4.470 -0.040 0.000 0.232 253 S C 1.841 175.984 174.600 -0.761 0.000 1.025 253 S CA 1.528 59.535 58.200 -0.321 0.000 0.993 253 S CB -0.326 62.895 63.200 0.034 0.000 0.808 253 S HN 0.715 nan 8.310 nan 0.000 0.478 254 N N 1.268 119.521 118.700 -0.744 0.000 2.521 254 N HA 0.015 4.732 4.740 -0.040 0.000 0.188 254 N C 1.124 176.158 175.510 -0.793 0.000 1.146 254 N CA 0.569 53.105 53.050 -0.858 0.000 0.893 254 N CB -0.314 37.715 38.487 -0.763 0.000 0.975 254 N HN 0.677 nan 8.380 nan 0.000 0.451 255 Q N -0.343 118.940 119.800 -0.862 0.000 2.619 255 Q HA 0.254 4.570 4.340 -0.040 0.000 0.195 255 Q C 1.970 177.580 176.000 -0.650 0.000 0.910 255 Q CA 0.274 55.510 55.803 -0.945 0.000 0.862 255 Q CB -0.044 27.787 28.738 -1.512 0.000 1.123 255 Q HN 0.057 nan 8.270 nan 0.000 0.636 256 V N 1.637 121.088 119.914 -0.772 0.000 2.255 256 V HA -0.302 3.794 4.120 -0.040 0.000 0.247 256 V C 2.245 177.897 176.094 -0.738 0.000 1.051 256 V CA 2.238 64.163 62.300 -0.624 0.000 1.018 256 V CB -1.083 30.164 31.823 -0.959 0.000 0.641 256 V HN 0.491 nan 8.190 nan 0.000 0.445 257 A N -0.279 121.826 122.820 -1.193 0.000 1.969 257 A HA 0.019 4.315 4.320 -0.040 0.000 0.218 257 A C 2.382 179.340 177.584 -1.043 0.000 1.169 257 A CA 1.751 53.090 52.037 -1.163 0.000 0.635 257 A CB -0.697 17.570 19.000 -1.223 0.000 0.810 257 A HN 0.583 nan 8.150 nan 0.000 0.445 258 A N 0.006 122.084 122.820 -1.236 0.000 1.972 258 A HA -0.193 4.103 4.320 -0.040 0.000 0.219 258 A C 1.993 179.503 177.584 -0.123 0.000 1.169 258 A CA 1.578 53.237 52.037 -0.629 0.000 0.635 258 A CB -0.673 17.987 19.000 -0.568 0.000 0.810 258 A HN 0.645 nan 8.150 nan 0.000 0.446 259 N N -1.645 117.015 118.700 -0.067 0.000 2.396 259 N HA -0.080 4.636 4.740 -0.040 0.000 0.180 259 N C -0.426 175.135 175.510 0.086 0.000 1.028 259 N CA 0.114 53.199 53.050 0.058 0.000 0.893 259 N CB -0.060 38.501 38.487 0.125 0.000 0.967 259 N HN 0.421 nan 8.380 nan 0.000 0.440 260 Y N 1.855 122.087 120.300 -0.114 0.000 2.597 260 Y HA -0.058 4.468 4.550 -0.039 0.000 0.336 260 Y C 1.090 176.975 175.900 -0.025 0.000 1.216 260 Y CA -0.617 57.442 58.100 -0.069 0.000 1.463 260 Y CB 0.522 38.934 38.460 -0.079 0.000 1.303 260 Y HN -0.026 nan 8.280 nan 0.000 0.576 261 S N 1.804 117.511 115.700 0.011 0.000 2.579 261 S HA 0.318 4.764 4.470 -0.040 0.000 0.275 261 S C 1.246 175.891 174.600 0.076 0.000 1.345 261 S CA -0.466 57.747 58.200 0.022 0.000 1.031 261 S CB 1.188 64.369 63.200 -0.033 0.000 0.892 261 S HN 0.861 nan 8.310 nan 0.000 0.529 262 A N 2.339 125.191 122.820 0.053 0.000 1.927 262 A HA -0.189 4.107 4.320 -0.040 0.000 0.220 262 A C 2.179 179.793 177.584 0.051 0.000 1.185 262 A CA 1.970 54.036 52.037 0.048 0.000 0.639 262 A CB -0.971 18.038 19.000 0.015 0.000 0.820 262 A HN 0.940 nan 8.150 nan 0.000 0.451 263 K N -0.638 119.782 120.400 0.033 0.000 2.103 263 K HA -0.188 4.108 4.320 -0.040 0.000 0.207 263 K C 1.148 177.779 176.600 0.052 0.000 1.048 263 K CA 1.725 58.029 56.287 0.028 0.000 0.930 263 K CB -0.197 32.307 32.500 0.007 0.000 0.716 263 K HN 0.520 nan 8.250 nan 0.000 0.444 264 N N 0.779 119.522 118.700 0.073 0.000 2.405 264 N HA -0.078 4.638 4.740 -0.040 0.000 0.175 264 N C 1.643 177.334 175.510 0.301 0.000 1.051 264 N CA 0.168 53.299 53.050 0.135 0.000 0.899 264 N CB -0.084 38.400 38.487 -0.005 0.000 1.000 264 N HN 0.076 nan 8.380 nan 0.000 0.451 265 L N 2.597 123.992 121.223 0.288 0.000 2.051 265 L HA -0.113 4.203 4.340 -0.040 0.000 0.214 265 L C -0.986 175.948 176.870 0.107 0.000 1.076 265 L CA 2.125 57.093 54.840 0.213 0.000 0.758 265 L CB -1.384 40.778 42.059 0.171 0.000 0.890 265 L HN 0.060 nan 8.230 nan 0.000 0.433 266 P HA -0.118 nan 4.420 nan 0.000 0.225 266 P C 0.914 178.239 177.300 0.042 0.000 1.148 266 P CA 1.307 64.439 63.100 0.054 0.000 0.779 266 P CB -0.021 31.708 31.700 0.048 0.000 0.780 267 D N -1.604 118.840 120.400 0.073 0.000 2.348 267 D HA -0.006 4.611 4.640 -0.040 0.000 0.211 267 D C 0.401 176.692 176.300 -0.016 0.000 0.998 267 D CA 0.022 54.058 54.000 0.059 0.000 0.873 267 D CB -0.327 40.546 40.800 0.122 0.000 0.925 267 D HN -0.020 nan 8.370 nan 0.000 0.524 268 L N 0.791 121.976 121.223 -0.063 0.000 2.380 268 L HA 0.308 4.624 4.340 -0.040 0.000 0.273 268 L C -0.135 176.598 176.870 -0.227 0.000 1.138 268 L CA 0.513 55.217 54.840 -0.227 0.000 0.832 268 L CB 1.000 42.772 42.059 -0.478 0.000 1.124 268 L HN -0.151 nan 8.230 nan 0.000 0.454 269 D N 2.430 122.585 120.400 -0.409 0.000 2.664 269 D HA 0.546 5.162 4.640 -0.040 0.000 0.292 269 D C -1.456 174.588 176.300 -0.427 0.000 1.214 269 D CA -0.105 53.603 54.000 -0.485 0.000 0.932 269 D CB 1.710 42.060 40.800 -0.751 0.000 1.420 269 D HN 0.217 nan 8.370 nan 0.000 0.471 270 F N -0.600 119.159 119.950 -0.319 0.000 2.662 270 F HA 0.784 5.287 4.527 -0.039 0.000 0.312 270 F C -1.656 174.183 175.800 0.065 0.000 1.113 270 F CA -1.300 56.505 58.000 -0.325 0.000 0.951 270 F CB 0.953 39.383 39.000 -0.950 0.000 1.344 270 F HN 0.172 nan 8.300 nan 0.000 0.462 271 F N 0.572 120.720 119.950 0.331 0.000 2.603 271 F HA 0.800 5.303 4.527 -0.040 0.000 0.317 271 F C -0.481 175.481 175.800 0.269 0.000 1.066 271 F CA -1.751 56.385 58.000 0.226 0.000 0.941 271 F CB 0.758 39.807 39.000 0.081 0.000 1.291 271 F HN 0.658 nan 8.300 nan 0.000 0.472 272 V N 0.210 120.382 119.914 0.430 0.000 2.963 272 V HA 0.255 4.352 4.120 -0.040 0.000 0.306 272 V C 0.036 176.327 176.094 0.328 0.000 1.077 272 V CA -0.724 61.772 62.300 0.326 0.000 1.124 272 V CB 0.643 32.626 31.823 0.267 0.000 0.987 272 V HN 0.857 nan 8.190 nan 0.000 0.487 273 F N 6.582 126.604 119.950 0.120 0.000 2.607 273 F HA 0.350 4.854 4.527 -0.038 0.000 0.374 273 F C -1.528 174.235 175.800 -0.061 0.000 1.104 273 F CA -1.262 56.702 58.000 -0.060 0.000 1.296 273 F CB 0.391 39.278 39.000 -0.190 0.000 1.085 273 F HN 0.530 nan 8.300 nan 0.000 0.584 274 P HA 0.076 nan 4.420 nan 0.000 0.270 274 P C -1.212 176.105 177.300 0.029 0.000 1.223 274 P CA -0.333 62.621 63.100 -0.243 0.000 0.785 274 P CB 0.418 31.841 31.700 -0.462 0.000 0.923 275 A N 2.223 125.077 122.820 0.056 0.000 2.462 275 A HA 0.184 4.480 4.320 -0.040 0.000 0.243 275 A C 1.316 178.978 177.584 0.131 0.000 1.076 275 A CA -0.091 52.001 52.037 0.092 0.000 0.773 275 A CB -0.645 18.386 19.000 0.052 0.000 1.010 275 A HN 0.551 nan 8.150 nan 0.000 0.493 276 I N 0.398 121.027 120.570 0.098 0.000 3.339 276 I HA 0.083 4.229 4.170 -0.040 0.000 0.285 276 I C 0.393 176.515 176.117 0.007 0.000 1.201 276 I CA 0.499 61.818 61.300 0.032 0.000 1.434 276 I CB 0.029 37.950 38.000 -0.132 0.000 1.152 276 I HN 0.911 nan 8.210 nan 0.000 0.443 277 N N -0.762 117.947 118.700 0.016 0.000 2.732 277 N HA 0.296 5.012 4.740 -0.040 0.000 0.259 277 N C -2.469 173.021 175.510 -0.032 0.000 1.402 277 N CA -1.438 51.602 53.050 -0.016 0.000 0.829 277 N CB 0.558 39.019 38.487 -0.043 0.000 1.495 277 N HN -0.347 nan 8.380 nan 0.000 0.511 278 P HA -0.072 nan 4.420 nan 0.000 0.231 278 P C 0.830 178.044 177.300 -0.144 0.000 1.168 278 P CA 0.861 63.915 63.100 -0.077 0.000 0.779 278 P CB 0.579 32.239 31.700 -0.067 0.000 0.844 279 Q N -0.480 119.168 119.800 -0.252 0.000 2.050 279 Q HA -0.177 4.140 4.340 -0.040 0.000 0.202 279 Q C 1.113 176.802 176.000 -0.519 0.000 0.980 279 Q CA 1.719 57.228 55.803 -0.490 0.000 0.840 279 Q CB -0.198 28.056 28.738 -0.806 0.000 0.898 279 Q HN 0.233 nan 8.270 nan 0.000 0.424 280 Y N -1.373 118.925 120.300 -0.003 0.000 2.430 280 Y HA 0.320 4.846 4.550 -0.039 0.000 0.248 280 Y C 1.362 177.214 175.900 -0.079 0.000 1.108 280 Y CA 0.116 58.215 58.100 -0.002 0.000 1.264 280 Y CB 0.143 38.661 38.460 0.098 0.000 1.172 280 Y HN 0.288 nan 8.280 nan 0.000 0.520 281 G N 1.242 110.071 108.800 0.049 0.000 2.632 281 G HA2 -0.404 3.532 3.960 -0.040 0.000 0.322 281 G HA3 -0.404 3.532 3.960 -0.040 0.000 0.322 281 G C 0.870 175.787 174.900 0.028 0.000 1.326 281 G CA 1.341 46.449 45.100 0.013 0.000 0.986 281 G HN 0.516 nan 8.290 nan 0.000 0.541 282 T N -2.752 111.800 114.554 -0.003 0.000 3.258 282 T HA 0.472 4.798 4.350 -0.040 0.000 0.259 282 T C 0.845 175.502 174.700 -0.071 0.000 0.963 282 T CA 0.828 62.938 62.100 0.017 0.000 0.919 282 T CB 0.662 69.566 68.868 0.059 0.000 1.110 282 T HN 0.326 nan 8.240 nan 0.000 0.550 283 D N 1.012 121.265 120.400 -0.246 0.000 2.218 283 D HA 0.033 4.649 4.640 -0.040 0.000 0.204 283 D C -0.239 175.725 176.300 -0.561 0.000 0.976 283 D CA 1.199 54.875 54.000 -0.541 0.000 0.853 283 D CB 0.057 40.260 40.800 -0.995 0.000 0.939 283 D HN 0.550 nan 8.370 nan 0.000 0.481 284 Y N -0.985 119.353 120.300 0.064 0.000 2.570 284 Y HA 0.587 5.114 4.550 -0.037 0.000 0.345 284 Y C 0.124 176.061 175.900 0.063 0.000 1.014 284 Y CA -1.117 57.014 58.100 0.052 0.000 1.063 284 Y CB 1.799 40.299 38.460 0.067 0.000 1.272 284 Y HN -0.327 nan 8.280 nan 0.000 0.477 285 M N 1.371 121.117 119.600 0.244 0.000 2.426 285 M HA 0.303 4.759 4.480 -0.040 0.000 0.289 285 M C -2.205 174.181 176.300 0.143 0.000 1.168 285 M CA -0.611 54.796 55.300 0.178 0.000 0.933 285 M CB 1.987 34.683 32.600 0.161 0.000 1.750 285 M HN 0.627 nan 8.290 nan 0.000 0.494 286 D N 3.110 123.575 120.400 0.109 0.000 2.371 286 D HA 0.490 5.106 4.640 -0.040 0.000 0.256 286 D C -0.710 175.618 176.300 0.047 0.000 1.193 286 D CA 0.606 54.631 54.000 0.042 0.000 0.881 286 D CB 1.155 41.905 40.800 -0.084 0.000 1.143 286 D HN 0.631 nan 8.370 nan 0.000 0.473 287 A N 4.491 127.307 122.820 -0.007 0.000 2.745 287 A HA 0.453 4.749 4.320 -0.040 0.000 0.301 287 A C -2.644 174.838 177.584 -0.171 0.000 1.188 287 A CA -1.379 50.596 52.037 -0.104 0.000 0.746 287 A CB 1.035 20.030 19.000 -0.009 0.000 1.207 287 A HN 0.193 nan 8.150 nan 0.000 0.432 288 P HA 0.175 nan 4.420 nan 0.000 0.262 288 P C -0.202 177.022 177.300 -0.127 0.000 1.199 288 P CA 0.952 63.917 63.100 -0.225 0.000 0.763 288 P CB 0.733 32.257 31.700 -0.292 0.000 0.790 289 T N 3.522 118.043 114.554 -0.056 0.000 2.791 289 T HA 0.297 4.624 4.350 -0.040 0.000 0.288 289 T C -0.416 174.221 174.700 -0.106 0.000 0.999 289 T CA -0.522 61.546 62.100 -0.055 0.000 0.952 289 T CB 0.600 69.467 68.868 -0.001 0.000 0.938 289 T HN 0.189 nan 8.240 nan 0.000 0.444 290 D N 1.533 121.742 120.400 -0.319 0.000 2.229 290 D HA 0.758 5.374 4.640 -0.040 0.000 0.249 290 D C 0.615 176.593 176.300 -0.536 0.000 1.027 290 D CA 0.038 53.794 54.000 -0.406 0.000 0.923 290 D CB 1.900 42.366 40.800 -0.557 0.000 1.174 290 D HN 0.727 nan 8.370 nan 0.000 0.443 291 G N -0.482 107.996 108.800 -0.537 0.000 2.604 291 G HA2 0.545 4.481 3.960 -0.040 0.000 0.242 291 G HA3 0.545 4.481 3.960 -0.040 0.000 0.242 291 G C -1.782 172.538 174.900 -0.966 0.000 1.208 291 G CA -0.644 44.035 45.100 -0.701 0.000 0.912 291 G HN 0.281 nan 8.290 nan 0.000 0.502 292 F N 0.340 120.424 119.950 0.224 0.000 2.601 292 F HA 0.730 5.233 4.527 -0.041 0.000 0.309 292 F C 0.230 176.186 175.800 0.261 0.000 1.089 292 F CA -0.876 57.303 58.000 0.298 0.000 0.940 292 F CB 2.189 41.429 39.000 0.401 0.000 1.273 292 F HN 0.605 nan 8.300 nan 0.000 0.450 293 I N 0.117 120.931 120.570 0.407 0.000 3.108 293 I HA 0.700 4.846 4.170 -0.040 0.000 0.312 293 I C -1.706 174.524 176.117 0.189 0.000 1.095 293 I CA -1.169 60.305 61.300 0.290 0.000 1.000 293 I CB 2.752 40.900 38.000 0.247 0.000 1.229 293 I HN 0.615 nan 8.210 nan 0.000 0.454 294 L N 3.927 125.239 121.223 0.149 0.000 2.337 294 L HA 0.578 4.894 4.340 -0.040 0.000 0.269 294 L C -2.529 174.369 176.870 0.046 0.000 1.018 294 L CA -1.756 53.126 54.840 0.069 0.000 0.876 294 L CB 1.408 43.512 42.059 0.076 0.000 1.236 294 L HN 0.414 nan 8.230 nan 0.000 0.436 295 P HA 0.024 nan 4.420 nan 0.000 0.265 295 P C -0.023 177.240 177.300 -0.060 0.000 1.193 295 P CA -0.092 62.976 63.100 -0.055 0.000 0.765 295 P CB 0.923 32.566 31.700 -0.095 0.000 0.823 296 K N 4.392 124.750 120.400 -0.069 0.000 2.057 296 K HA -0.149 4.147 4.320 -0.040 0.000 0.207 296 K C 1.110 177.665 176.600 -0.076 0.000 1.049 296 K CA 1.846 58.100 56.287 -0.056 0.000 0.931 296 K CB -0.308 32.156 32.500 -0.060 0.000 0.714 296 K HN 0.259 nan 8.250 nan 0.000 0.440 297 K N 0.270 120.603 120.400 -0.112 0.000 2.487 297 K HA 0.112 4.408 4.320 -0.040 0.000 0.192 297 K C 0.681 177.210 176.600 -0.118 0.000 1.027 297 K CA 0.303 56.519 56.287 -0.118 0.000 1.054 297 K CB 0.139 32.549 32.500 -0.150 0.000 0.824 297 K HN 0.245 nan 8.250 nan 0.000 0.510 298 G N 1.625 110.360 108.800 -0.108 0.000 2.594 298 G HA2 0.045 3.982 3.960 -0.040 0.000 0.243 298 G HA3 0.045 3.982 3.960 -0.040 0.000 0.243 298 G C -0.526 174.337 174.900 -0.062 0.000 1.229 298 G CA -0.435 44.611 45.100 -0.090 0.000 0.843 298 G HN 0.100 nan 8.290 nan 0.000 0.578 299 K N 0.459 120.830 120.400 -0.049 0.000 2.118 299 K HA 0.216 4.512 4.320 -0.040 0.000 0.264 299 K C 0.364 176.947 176.600 -0.028 0.000 1.000 299 K CA -0.583 55.683 56.287 -0.035 0.000 0.929 299 K CB 0.620 33.105 32.500 -0.026 0.000 1.021 299 K HN 0.495 nan 8.250 nan 0.000 0.463 300 N N 0.699 119.386 118.700 -0.022 0.000 2.727 300 N HA -0.222 4.494 4.740 -0.040 0.000 0.251 300 N C 0.350 175.848 175.510 -0.019 0.000 1.040 300 N CA 0.656 53.696 53.050 -0.017 0.000 0.712 300 N CB -1.006 37.473 38.487 -0.013 0.000 0.912 300 N HN 0.789 nan 8.380 nan 0.000 0.545 301 A N 0.215 123.024 122.820 -0.018 0.000 1.917 301 A HA -0.025 4.271 4.320 -0.040 0.000 0.219 301 A C 2.382 179.961 177.584 -0.007 0.000 1.182 301 A CA 2.546 54.575 52.037 -0.014 0.000 0.633 301 A CB -0.854 18.140 19.000 -0.011 0.000 0.819 301 A HN 0.883 nan 8.150 nan 0.000 0.448 302 A N -0.488 122.329 122.820 -0.005 0.000 1.930 302 A HA 0.229 4.525 4.320 -0.040 0.000 0.217 302 A C 2.480 180.064 177.584 -0.000 0.000 1.175 302 A CA 1.902 53.938 52.037 -0.000 0.000 0.627 302 A CB -0.908 18.092 19.000 0.000 0.000 0.815 302 A HN 1.073 nan 8.150 nan 0.000 0.443 303 A N -0.089 122.729 122.820 -0.005 0.000 1.930 303 A HA 0.203 4.500 4.320 -0.040 0.000 0.217 303 A C 2.465 180.045 177.584 -0.007 0.000 1.175 303 A CA 1.855 53.889 52.037 -0.005 0.000 0.627 303 A CB -0.918 18.078 19.000 -0.007 0.000 0.815 303 A HN 1.008 nan 8.150 nan 0.000 0.443 304 A N 0.001 122.811 122.820 -0.016 0.000 1.933 304 A HA -0.176 4.121 4.320 -0.040 0.000 0.218 304 A C 2.092 179.671 177.584 -0.009 0.000 1.175 304 A CA 1.839 53.856 52.037 -0.033 0.000 0.628 304 A CB -0.408 18.558 19.000 -0.057 0.000 0.814 304 A HN 0.554 nan 8.150 nan 0.000 0.444 305 K N -0.426 119.978 120.400 0.005 0.000 2.148 305 K HA -0.123 4.173 4.320 -0.040 0.000 0.204 305 K C 2.154 178.768 176.600 0.023 0.000 1.050 305 K CA 1.432 57.731 56.287 0.021 0.000 0.942 305 K CB -0.112 32.402 32.500 0.022 0.000 0.724 305 K HN 0.533 nan 8.250 nan 0.000 0.446 306 K N 1.145 121.557 120.400 0.020 0.000 2.057 306 K HA -0.122 4.175 4.320 -0.040 0.000 0.207 306 K C 1.876 178.507 176.600 0.052 0.000 1.049 306 K CA 1.084 57.389 56.287 0.028 0.000 0.931 306 K CB 0.092 32.602 32.500 0.016 0.000 0.714 306 K HN -0.090 nan 8.250 nan 0.000 0.440 307 V N 1.716 121.656 119.914 0.043 0.000 2.427 307 V HA -0.223 3.873 4.120 -0.040 0.000 0.248 307 V C 2.268 178.433 176.094 0.118 0.000 1.051 307 V CA 1.429 63.773 62.300 0.072 0.000 1.048 307 V CB -0.331 31.528 31.823 0.060 0.000 0.666 307 V HN 0.330 nan 8.190 nan 0.000 0.456 308 L N -0.572 120.698 121.223 0.079 0.000 2.083 308 L HA -0.240 4.076 4.340 -0.040 0.000 0.209 308 L C 2.680 179.578 176.870 0.046 0.000 1.083 308 L CA 1.570 56.458 54.840 0.079 0.000 0.752 308 L CB -0.553 41.550 42.059 0.074 0.000 0.899 308 L HN 0.388 nan 8.230 nan 0.000 0.433 309 Q N -1.160 118.660 119.800 0.034 0.000 2.124 309 Q HA -0.262 4.054 4.340 -0.040 0.000 0.202 309 Q C 2.093 178.115 176.000 0.037 0.000 0.977 309 Q CA 1.892 57.695 55.803 0.000 0.000 0.850 309 Q CB -0.237 28.505 28.738 0.006 0.000 0.901 309 Q HN 0.483 nan 8.270 nan 0.000 0.429 310 Y N 0.914 121.203 120.300 -0.019 0.000 2.200 310 Y HA -0.189 4.336 4.550 -0.040 0.000 0.290 310 Y C 1.833 177.735 175.900 0.003 0.000 1.137 310 Y CA 1.301 59.394 58.100 -0.012 0.000 1.163 310 Y CB -0.037 38.414 38.460 -0.015 0.000 0.988 310 Y HN 0.015 nan 8.280 nan 0.000 0.518 311 I N -0.192 120.463 120.570 0.142 0.000 2.315 311 I HA -0.196 3.950 4.170 -0.040 0.000 0.248 311 I C 1.923 178.084 176.117 0.074 0.000 1.117 311 I CA 1.280 62.635 61.300 0.092 0.000 1.404 311 I CB -0.712 37.331 38.000 0.073 0.000 1.071 311 I HN 0.338 nan 8.210 nan 0.000 0.419 312 G N 1.532 110.358 108.800 0.043 0.000 3.392 312 G HA2 0.132 4.068 3.960 -0.040 0.000 0.247 312 G HA3 0.132 4.068 3.960 -0.040 0.000 0.247 312 G C 0.325 175.281 174.900 0.094 0.000 1.161 312 G CA 0.151 45.312 45.100 0.102 0.000 1.739 312 G HN 0.370 nan 8.290 nan 0.000 0.619 313 T N -4.505 110.047 114.554 -0.002 0.000 2.916 313 T HA 0.648 4.975 4.350 -0.040 0.000 0.292 313 T C 1.363 176.010 174.700 -0.087 0.000 1.055 313 T CA 0.098 62.131 62.100 -0.112 0.000 1.009 313 T CB 1.914 70.652 68.868 -0.217 0.000 1.118 313 T HN 0.161 nan 8.240 nan 0.000 0.497 314 A N 0.552 123.294 122.820 -0.131 0.000 1.908 314 A HA -0.078 4.219 4.320 -0.040 0.000 0.218 314 A C 2.172 179.718 177.584 -0.063 0.000 1.181 314 A CA 2.120 54.107 52.037 -0.085 0.000 0.627 314 A CB -1.205 17.733 19.000 -0.103 0.000 0.818 314 A HN 1.052 nan 8.150 nan 0.000 0.445 315 E N -0.160 119.976 120.200 -0.107 0.000 2.070 315 E HA -0.187 4.140 4.350 -0.040 0.000 0.197 315 E C 2.097 178.647 176.600 -0.084 0.000 1.004 315 E CA 1.386 57.722 56.400 -0.107 0.000 0.805 315 E CB -0.293 29.313 29.700 -0.158 0.000 0.744 315 E HN 0.549 nan 8.360 nan 0.000 0.451 316 A N 0.723 123.460 122.820 -0.138 0.000 1.898 316 A HA -0.198 4.099 4.320 -0.040 0.000 0.216 316 A C 1.926 179.587 177.584 0.127 0.000 1.181 316 A CA 1.556 53.571 52.037 -0.038 0.000 0.620 316 A CB -0.487 18.451 19.000 -0.103 0.000 0.819 316 A HN 0.344 nan 8.150 nan 0.000 0.442 317 E N -0.102 120.178 120.200 0.134 0.000 2.038 317 E HA -0.165 4.161 4.350 -0.040 0.000 0.195 317 E C 2.337 179.062 176.600 0.210 0.000 1.000 317 E CA 1.136 57.676 56.400 0.234 0.000 0.803 317 E CB -0.326 29.511 29.700 0.229 0.000 0.750 317 E HN 0.608 nan 8.360 nan 0.000 0.448 318 A N 1.417 124.290 122.820 0.089 0.000 1.902 318 A HA -0.139 4.157 4.320 -0.040 0.000 0.217 318 A C 2.381 179.987 177.584 0.038 0.000 1.181 318 A CA 1.763 53.810 52.037 0.016 0.000 0.623 318 A CB -0.674 18.285 19.000 -0.067 0.000 0.818 318 A HN 0.303 nan 8.150 nan 0.000 0.443 319 A N -1.171 121.688 122.820 0.066 0.000 1.877 319 A HA -0.066 4.230 4.320 -0.040 0.000 0.216 319 A C 2.079 179.716 177.584 0.089 0.000 1.186 319 A CA 1.624 53.700 52.037 0.065 0.000 0.620 319 A CB -0.760 18.294 19.000 0.089 0.000 0.822 319 A HN 0.709 nan 8.150 nan 0.000 0.443 320 F N 0.247 120.221 119.950 0.040 0.000 2.216 320 F HA -0.015 4.490 4.527 -0.037 0.000 0.300 320 F C 1.548 177.337 175.800 -0.019 0.000 1.085 320 F CA 1.394 59.416 58.000 0.037 0.000 1.326 320 F CB -0.028 39.056 39.000 0.139 0.000 1.027 320 F HN 0.101 nan 8.300 nan 0.000 0.497 321 L N -0.103 121.174 121.223 0.090 0.000 2.592 321 L HA 0.016 4.333 4.340 -0.040 0.000 0.227 321 L C 1.968 178.778 176.870 -0.100 0.000 1.127 321 L CA 0.118 54.953 54.840 -0.009 0.000 0.884 321 L CB -0.482 41.707 42.059 0.218 0.000 1.065 321 L HN 0.022 nan 8.230 nan 0.000 0.457 322 K N 0.370 120.698 120.400 -0.119 0.000 2.089 322 K HA -0.209 4.088 4.320 -0.040 0.000 0.210 322 K C 1.768 178.250 176.600 -0.197 0.000 1.048 322 K CA 2.116 58.328 56.287 -0.126 0.000 0.926 322 K CB -0.204 32.226 32.500 -0.116 0.000 0.714 322 K HN 0.410 nan 8.250 nan 0.000 0.448 323 T N -2.101 112.276 114.554 -0.296 0.000 3.092 323 T HA 0.055 4.381 4.350 -0.040 0.000 0.258 323 T C -0.052 174.291 174.700 -0.595 0.000 1.031 323 T CA -0.504 61.359 62.100 -0.394 0.000 0.925 323 T CB 0.247 68.926 68.868 -0.315 0.000 1.036 323 T HN -0.094 nan 8.240 nan 0.000 0.544 324 D N 0.927 121.022 120.400 -0.509 0.000 2.274 324 D HA 0.160 4.777 4.640 -0.040 0.000 0.239 324 D C 0.494 176.470 176.300 -0.539 0.000 1.104 324 D CA -0.442 53.256 54.000 -0.503 0.000 0.840 324 D CB 0.914 41.494 40.800 -0.366 0.000 1.100 324 D HN 0.190 nan 8.370 nan 0.000 0.477 325 H N 2.767 121.502 119.070 -0.559 0.000 2.544 325 H HA 0.049 4.581 4.556 -0.039 0.000 0.269 325 H C 0.583 175.141 175.328 -1.283 0.000 0.970 325 H CA 0.599 56.026 56.048 -1.036 0.000 1.219 325 H CB 0.484 29.404 29.762 -1.404 0.000 1.421 325 H HN 0.595 nan 8.280 nan 0.000 0.555 326 W N 0.249 121.533 121.300 -0.026 0.000 3.520 326 W HA 0.132 4.768 4.660 -0.041 0.000 0.223 326 W C 0.203 176.691 176.519 -0.052 0.000 1.110 326 W CA -0.522 56.781 57.345 -0.070 0.000 1.552 326 W CB 0.342 29.711 29.460 -0.152 0.000 0.775 326 W HN -0.210 nan 8.180 nan 0.000 0.794 327 D N 1.857 122.316 120.400 0.098 0.000 2.399 327 D HA 0.241 4.857 4.640 -0.040 0.000 0.241 327 D C 0.105 176.451 176.300 0.078 0.000 1.133 327 D CA 0.663 54.749 54.000 0.143 0.000 0.890 327 D CB 1.835 42.625 40.800 -0.017 0.000 1.201 327 D HN -0.114 nan 8.370 nan 0.000 0.432 328 V N -1.887 118.131 119.914 0.174 0.000 2.876 328 V HA 0.744 4.840 4.120 -0.040 0.000 0.312 328 V C 0.423 176.718 176.094 0.335 0.000 1.085 328 V CA -1.106 61.264 62.300 0.117 0.000 0.945 328 V CB 1.548 33.310 31.823 -0.102 0.000 1.017 328 V HN 0.516 nan 8.190 nan 0.000 0.428 329 G N 1.504 110.557 108.800 0.422 0.000 2.544 329 G HA2 0.409 4.345 3.960 -0.040 0.000 0.242 329 G HA3 0.409 4.345 3.960 -0.040 0.000 0.242 329 G C 0.176 175.272 174.900 0.327 0.000 1.247 329 G CA -0.445 44.889 45.100 0.390 0.000 0.840 329 G HN 0.864 nan 8.290 nan 0.000 0.578 330 L N 1.532 122.971 121.223 0.359 0.000 2.558 330 L HA 0.243 4.559 4.340 -0.040 0.000 0.225 330 L C 2.179 179.229 176.870 0.300 0.000 1.128 330 L CA 0.465 55.533 54.840 0.380 0.000 0.868 330 L CB -0.574 41.775 42.059 0.484 0.000 1.006 330 L HN 0.601 nan 8.230 nan 0.000 0.454 331 A N 0.208 123.099 122.820 0.117 0.000 2.546 331 A HA -0.001 4.295 4.320 -0.040 0.000 0.243 331 A C 0.536 178.070 177.584 -0.084 0.000 1.063 331 A CA -0.087 51.806 52.037 -0.241 0.000 0.757 331 A CB -0.276 18.601 19.000 -0.204 0.000 0.991 331 A HN 0.252 nan 8.150 nan 0.000 0.503 332 N N 1.363 119.981 118.700 -0.137 0.000 2.434 332 N HA 0.242 4.958 4.740 -0.040 0.000 0.268 332 N C 1.349 176.865 175.510 0.009 0.000 1.256 332 N CA 1.595 54.638 53.050 -0.012 0.000 0.914 332 N CB 0.250 38.729 38.487 -0.013 0.000 1.088 332 N HN 1.262 nan 8.380 nan 0.000 0.478 333 G N 2.368 111.202 108.800 0.057 0.000 2.168 333 G HA2 -0.301 3.635 3.960 -0.040 0.000 0.263 333 G HA3 -0.301 3.635 3.960 -0.040 0.000 0.263 333 G C 0.220 175.165 174.900 0.075 0.000 0.977 333 G CA 0.492 45.632 45.100 0.065 0.000 0.659 333 G HN 0.646 nan 8.290 nan 0.000 0.533 334 L N 1.782 123.053 121.223 0.080 0.000 2.534 334 L HA 0.467 4.784 4.340 -0.040 0.000 0.271 334 L C 0.215 177.170 176.870 0.141 0.000 1.178 334 L CA -0.130 54.752 54.840 0.070 0.000 0.907 334 L CB 0.183 42.275 42.059 0.056 0.000 1.164 334 L HN 0.142 nan 8.230 nan 0.000 0.482 335 I N 6.554 127.155 120.570 0.051 0.000 2.371 335 I HA 0.372 4.518 4.170 -0.040 0.000 0.282 335 I C 0.563 176.528 176.117 -0.254 0.000 1.031 335 I CA -0.447 60.873 61.300 0.033 0.000 1.180 335 I CB 0.490 38.540 38.000 0.083 0.000 1.336 335 I HN 0.779 nan 8.210 nan 0.000 0.467 336 A N 9.557 131.890 122.820 -0.812 0.000 2.351 336 A HA 0.528 4.824 4.320 -0.040 0.000 0.257 336 A C -1.262 176.031 177.584 -0.485 0.000 1.087 336 A CA -0.924 50.672 52.037 -0.734 0.000 0.798 336 A CB -0.051 18.333 19.000 -1.027 0.000 1.033 336 A HN 0.569 nan 8.150 nan 0.000 0.488 337 P HA -0.072 nan 4.420 nan 0.000 0.233 337 P C 1.053 178.294 177.300 -0.097 0.000 1.167 337 P CA 1.602 64.620 63.100 -0.137 0.000 0.770 337 P CB -0.153 31.490 31.700 -0.095 0.000 0.837 338 T N -5.709 108.769 114.554 -0.126 0.000 3.129 338 T HA 0.019 4.345 4.350 -0.040 0.000 0.251 338 T C 0.665 175.421 174.700 0.094 0.000 1.117 338 T CA -0.203 61.880 62.100 -0.028 0.000 1.034 338 T CB -0.733 68.113 68.868 -0.037 0.000 0.968 338 T HN -0.157 nan 8.240 nan 0.000 0.526 339 Y N 4.518 124.808 120.300 -0.016 0.000 2.511 339 Y HA 0.333 4.859 4.550 -0.040 0.000 0.332 339 Y C 1.002 176.894 175.900 -0.014 0.000 1.177 339 Y CA -1.933 56.161 58.100 -0.011 0.000 1.422 339 Y CB -0.016 38.458 38.460 0.023 0.000 1.271 339 Y HN 0.406 nan 8.280 nan 0.000 0.550 340 N N 0.639 119.405 118.700 0.110 0.000 2.366 340 N HA 0.050 4.767 4.740 -0.040 0.000 0.277 340 N C 0.228 175.791 175.510 0.088 0.000 1.275 340 N CA -0.293 52.788 53.050 0.052 0.000 0.964 340 N CB 0.473 38.939 38.487 -0.036 0.000 1.167 340 N HN 0.358 nan 8.380 nan 0.000 0.568 341 D N -0.683 119.764 120.400 0.078 0.000 2.178 341 D HA -0.025 4.592 4.640 -0.040 0.000 0.202 341 D C 1.720 178.082 176.300 0.102 0.000 0.974 341 D CA 0.652 54.697 54.000 0.074 0.000 0.841 341 D CB -0.062 40.762 40.800 0.041 0.000 0.953 341 D HN 0.410 nan 8.370 nan 0.000 0.478 342 I N 0.950 121.626 120.570 0.178 0.000 2.252 342 I HA -0.210 3.937 4.170 -0.040 0.000 0.245 342 I C 2.254 178.553 176.117 0.305 0.000 1.102 342 I CA 1.143 62.639 61.300 0.327 0.000 1.385 342 I CB -0.908 37.371 38.000 0.466 0.000 1.064 342 I HN 0.093 nan 8.210 nan 0.000 0.414 343 Q N 0.645 120.532 119.800 0.144 0.000 2.084 343 Q HA -0.199 4.117 4.340 -0.040 0.000 0.202 343 Q C 2.237 178.199 176.000 -0.063 0.000 0.978 343 Q CA 1.447 57.205 55.803 -0.075 0.000 0.844 343 Q CB -0.072 28.425 28.738 -0.401 0.000 0.898 343 Q HN 0.470 nan 8.270 nan 0.000 0.426 344 K N 0.808 121.245 120.400 0.063 0.000 2.032 344 K HA -0.194 4.102 4.320 -0.040 0.000 0.209 344 K C 2.032 178.696 176.600 0.107 0.000 1.048 344 K CA 1.256 57.621 56.287 0.129 0.000 0.927 344 K CB -0.108 32.471 32.500 0.132 0.000 0.712 344 K HN 0.013 nan 8.250 nan 0.000 0.441 345 K N 0.560 121.012 120.400 0.088 0.000 2.288 345 K HA -0.026 4.271 4.320 -0.040 0.000 0.201 345 K C 1.987 178.748 176.600 0.268 0.000 1.048 345 K CA 0.831 57.135 56.287 0.027 0.000 0.956 345 K CB 0.187 32.489 32.500 -0.330 0.000 0.746 345 K HN -0.017 nan 8.250 nan 0.000 0.461 346 S N 0.340 116.278 115.700 0.396 0.000 2.356 346 S HA -0.131 4.315 4.470 -0.040 0.000 0.223 346 S C 1.871 176.602 174.600 0.217 0.000 1.032 346 S CA 1.332 59.747 58.200 0.358 0.000 1.005 346 S CB -0.182 63.143 63.200 0.208 0.000 0.867 346 S HN 0.101 nan 8.310 nan 0.000 0.449 347 V N 2.060 122.065 119.914 0.152 0.000 2.287 347 V HA -0.262 3.834 4.120 -0.040 0.000 0.248 347 V C 2.633 178.817 176.094 0.150 0.000 1.053 347 V CA 1.872 64.264 62.300 0.154 0.000 1.027 347 V CB -1.232 30.700 31.823 0.181 0.000 0.646 347 V HN 0.552 nan 8.190 nan 0.000 0.447 348 A N -0.578 122.325 122.820 0.139 0.000 1.877 348 A HA -0.187 4.109 4.320 -0.040 0.000 0.216 348 A C 2.222 179.881 177.584 0.125 0.000 1.186 348 A CA 1.695 53.798 52.037 0.111 0.000 0.620 348 A CB -0.392 18.654 19.000 0.077 0.000 0.822 348 A HN 0.549 nan 8.150 nan 0.000 0.443 349 E N -0.281 120.022 120.200 0.172 0.000 2.112 349 E HA -0.039 4.288 4.350 -0.040 0.000 0.190 349 E C 2.008 178.708 176.600 0.165 0.000 0.979 349 E CA 0.802 57.316 56.400 0.189 0.000 0.814 349 E CB -0.306 29.580 29.700 0.309 0.000 0.762 349 E HN 0.713 nan 8.360 nan 0.000 0.460 350 I N 0.973 121.644 120.570 0.169 0.000 2.315 350 I HA -0.137 4.009 4.170 -0.040 0.000 0.248 350 I C 2.469 178.662 176.117 0.126 0.000 1.117 350 I CA 1.106 62.489 61.300 0.139 0.000 1.404 350 I CB -0.456 37.626 38.000 0.137 0.000 1.071 350 I HN 0.091 nan 8.210 nan 0.000 0.419 351 G N 0.961 109.838 108.800 0.129 0.000 2.450 351 G HA2 -0.238 3.699 3.960 -0.040 0.000 0.220 351 G HA3 -0.238 3.699 3.960 -0.040 0.000 0.220 351 G C 1.690 176.645 174.900 0.093 0.000 1.130 351 G CA 0.591 45.761 45.100 0.117 0.000 0.760 351 G HN 0.347 nan 8.290 nan 0.000 0.557 352 K N -0.687 119.764 120.400 0.084 0.000 2.366 352 K HA 0.101 4.397 4.320 -0.040 0.000 0.198 352 K C 0.672 177.296 176.600 0.039 0.000 1.044 352 K CA -0.289 56.033 56.287 0.059 0.000 0.973 352 K CB 0.004 32.538 32.500 0.057 0.000 0.767 352 K HN 0.204 nan 8.250 nan 0.000 0.475 353 C N 2.173 121.505 119.300 0.052 0.000 2.642 353 C HA 0.024 4.460 4.460 -0.040 0.000 0.420 353 C C 1.972 176.970 174.990 0.013 0.000 1.349 353 C CA -0.359 58.675 59.018 0.027 0.000 1.821 353 C CB 0.478 28.260 27.740 0.070 0.000 2.637 353 C HN 0.497 nan 8.230 nan 0.000 0.605 354 K N 1.375 121.746 120.400 -0.048 0.000 2.103 354 K HA -0.014 4.282 4.320 -0.040 0.000 0.204 354 K C 0.350 176.975 176.600 0.041 0.000 1.052 354 K CA 1.170 57.449 56.287 -0.013 0.000 0.945 354 K CB 0.176 32.632 32.500 -0.073 0.000 0.722 354 K HN 0.724 nan 8.250 nan 0.000 0.443 355 S N 0.063 115.826 115.700 0.105 0.000 2.564 355 S HA 0.375 4.821 4.470 -0.040 0.000 0.274 355 S C -1.338 173.266 174.600 0.007 0.000 1.124 355 S CA -0.898 57.234 58.200 -0.114 0.000 0.869 355 S CB 2.255 64.991 63.200 -0.774 0.000 1.105 355 S HN 0.156 nan 8.310 nan 0.000 0.472 356 V N 0.429 120.330 119.914 -0.021 0.000 2.448 356 V HA 0.859 4.955 4.120 -0.040 0.000 0.295 356 V C 0.187 176.388 176.094 0.178 0.000 1.025 356 V CA -0.747 61.613 62.300 0.100 0.000 0.859 356 V CB 0.963 32.842 31.823 0.093 0.000 0.988 356 V HN 0.932 nan 8.190 nan 0.000 0.431 357 S N 3.895 119.755 115.700 0.266 0.000 2.661 357 S HA 0.461 4.907 4.470 -0.040 0.000 0.265 357 S C 0.232 174.913 174.600 0.136 0.000 1.225 357 S CA -0.638 57.734 58.200 0.286 0.000 0.986 357 S CB 1.167 64.505 63.200 0.230 0.000 1.008 357 S HN 0.779 nan 8.310 nan 0.000 0.565 358 Q N -0.400 119.464 119.800 0.106 0.000 2.135 358 Q HA 0.398 4.715 4.340 -0.040 0.000 0.222 358 Q C -0.786 175.262 176.000 0.080 0.000 0.808 358 Q CA -0.367 55.474 55.803 0.063 0.000 1.049 358 Q CB -0.176 28.611 28.738 0.082 0.000 1.168 358 Q HN 0.645 nan 8.270 nan 0.000 0.483 359 F N 0.227 120.087 119.950 -0.150 0.000 2.182 359 F HA -0.361 4.142 4.527 -0.040 0.000 0.323 359 F C 1.102 176.847 175.800 -0.092 0.000 1.276 359 F CA 0.407 58.268 58.000 -0.232 0.000 0.933 359 F CB 0.058 38.854 39.000 -0.340 0.000 4.109 359 F HN 0.127 nan 8.300 nan 0.000 0.171 360 M N 2.145 121.261 119.600 -0.807 0.000 2.159 360 M HA -0.154 4.303 4.480 -0.040 0.000 0.263 360 M C 1.635 177.819 176.300 -0.194 0.000 1.063 360 M CA 2.519 57.584 55.300 -0.392 0.000 1.110 360 M CB -0.370 31.969 32.600 -0.434 0.000 1.374 360 M HN 0.682 nan 8.290 nan 0.000 0.411 361 D N -0.583 119.747 120.400 -0.117 0.000 2.371 361 D HA -0.147 4.469 4.640 -0.040 0.000 0.221 361 D C 1.204 177.505 176.300 0.002 0.000 0.986 361 D CA 1.090 55.097 54.000 0.012 0.000 0.899 361 D CB -0.293 40.578 40.800 0.119 0.000 0.902 361 D HN 0.417 nan 8.370 nan 0.000 0.530 362 K N -0.815 119.595 120.400 0.016 0.000 2.425 362 K HA 0.098 4.394 4.320 -0.040 0.000 0.201 362 K C 0.852 177.515 176.600 0.105 0.000 1.128 362 K CA -0.077 56.239 56.287 0.049 0.000 1.000 362 K CB 0.862 33.351 32.500 -0.019 0.000 0.961 362 K HN -0.075 nan 8.250 nan 0.000 0.555 363 D N 0.475 120.906 120.400 0.053 0.000 2.240 363 D HA -0.033 4.584 4.640 -0.040 0.000 0.206 363 D C 0.924 177.279 176.300 0.093 0.000 0.963 363 D CA 0.952 54.989 54.000 0.061 0.000 0.863 363 D CB 0.543 41.327 40.800 -0.026 0.000 0.973 363 D HN 0.015 nan 8.370 nan 0.000 0.501 364 T N -0.302 114.253 114.554 0.002 0.000 2.892 364 T HA 0.405 4.731 4.350 -0.040 0.000 0.280 364 T C -0.062 174.452 174.700 -0.309 0.000 1.004 364 T CA -0.718 61.356 62.100 -0.042 0.000 0.950 364 T CB 1.220 70.119 68.868 0.052 0.000 1.309 364 T HN -0.150 nan 8.240 nan 0.000 0.592 365 V N 0.758 120.353 119.914 -0.531 0.000 2.785 365 V HA 0.445 4.541 4.120 -0.040 0.000 0.300 365 V C -1.906 174.004 176.094 -0.308 0.000 1.062 365 V CA -1.509 60.435 62.300 -0.593 0.000 1.029 365 V CB 0.576 31.902 31.823 -0.828 0.000 1.024 365 V HN 0.663 nan 8.190 nan 0.000 0.477 366 P HA -0.112 nan 4.420 nan 0.000 0.216 366 P C 0.939 178.160 177.300 -0.132 0.000 1.150 366 P CA 1.602 64.630 63.100 -0.119 0.000 0.843 366 P CB 0.130 31.791 31.700 -0.066 0.000 0.787 367 D N -1.690 118.596 120.400 -0.190 0.000 2.178 367 D HA -0.128 4.488 4.640 -0.040 0.000 0.201 367 D C 1.769 177.961 176.300 -0.179 0.000 0.980 367 D CA 1.101 54.995 54.000 -0.177 0.000 0.842 367 D CB -0.522 40.150 40.800 -0.214 0.000 0.948 367 D HN 0.118 nan 8.370 nan 0.000 0.472 368 M N 0.594 120.067 119.600 -0.210 0.000 2.236 368 M HA 0.081 4.537 4.480 -0.040 0.000 0.266 368 M C 1.857 178.070 176.300 -0.145 0.000 1.070 368 M CA 0.990 56.198 55.300 -0.154 0.000 1.137 368 M CB -0.169 32.425 32.600 -0.010 0.000 1.378 368 M HN -0.044 nan 8.290 nan 0.000 0.426 369 A N 0.447 123.201 122.820 -0.110 0.000 1.883 369 A HA -0.193 4.103 4.320 -0.040 0.000 0.217 369 A C 1.989 179.533 177.584 -0.066 0.000 1.186 369 A CA 2.131 54.117 52.037 -0.085 0.000 0.624 369 A CB -1.102 17.867 19.000 -0.051 0.000 0.822 369 A HN 0.605 nan 8.150 nan 0.000 0.444 370 N N 0.433 119.101 118.700 -0.054 0.000 2.104 370 N HA -0.142 4.575 4.740 -0.040 0.000 0.190 370 N C 1.843 177.312 175.510 -0.068 0.000 1.024 370 N CA 1.643 54.674 53.050 -0.032 0.000 0.853 370 N CB -0.615 37.854 38.487 -0.031 0.000 1.008 370 N HN 0.484 nan 8.380 nan 0.000 0.424 371 A N 0.750 123.497 122.820 -0.123 0.000 1.933 371 A HA -0.100 4.197 4.320 -0.040 0.000 0.218 371 A C 2.090 179.559 177.584 -0.192 0.000 1.175 371 A CA 1.245 53.186 52.037 -0.161 0.000 0.628 371 A CB -0.294 18.579 19.000 -0.212 0.000 0.814 371 A HN 0.120 nan 8.150 nan 0.000 0.444 372 M N -0.568 118.895 119.600 -0.230 0.000 2.394 372 M HA 0.051 4.507 4.480 -0.040 0.000 0.264 372 M C 1.985 178.225 176.300 -0.099 0.000 1.073 372 M CA 0.701 55.845 55.300 -0.259 0.000 1.111 372 M CB -1.191 31.197 32.600 -0.353 0.000 1.401 372 M HN 0.427 nan 8.290 nan 0.000 0.448 373 I N 0.164 120.714 120.570 -0.034 0.000 2.118 373 I HA -0.354 3.792 4.170 -0.040 0.000 0.241 373 I C 2.461 178.594 176.117 0.027 0.000 1.070 373 I CA 1.339 62.663 61.300 0.039 0.000 1.327 373 I CB -0.426 37.615 38.000 0.068 0.000 1.034 373 I HN 0.222 nan 8.210 nan 0.000 0.405 374 K N 0.497 120.892 120.400 -0.009 0.000 2.148 374 K HA -0.046 4.250 4.320 -0.040 0.000 0.204 374 K C 2.097 178.684 176.600 -0.022 0.000 1.050 374 K CA 1.146 57.425 56.287 -0.013 0.000 0.942 374 K CB -0.315 32.169 32.500 -0.028 0.000 0.724 374 K HN 0.366 nan 8.250 nan 0.000 0.446 375 L N 0.350 121.541 121.223 -0.054 0.000 2.056 375 L HA -0.126 4.190 4.340 -0.040 0.000 0.207 375 L C 2.407 179.271 176.870 -0.010 0.000 1.078 375 L CA 1.001 55.798 54.840 -0.072 0.000 0.749 375 L CB -0.367 41.604 42.059 -0.147 0.000 0.901 375 L HN 0.073 nan 8.230 nan 0.000 0.433 376 I N -0.581 120.022 120.570 0.055 0.000 2.315 376 I HA -0.289 3.857 4.170 -0.040 0.000 0.248 376 I C 2.583 178.793 176.117 0.154 0.000 1.117 376 I CA 1.152 62.558 61.300 0.177 0.000 1.404 376 I CB -0.144 38.032 38.000 0.294 0.000 1.071 376 I HN 0.328 nan 8.210 nan 0.000 0.419 377 Q N -0.028 119.831 119.800 0.098 0.000 2.170 377 Q HA -0.281 4.035 4.340 -0.040 0.000 0.203 377 Q C 2.197 178.210 176.000 0.022 0.000 0.976 377 Q CA 1.408 57.250 55.803 0.065 0.000 0.858 377 Q CB -0.135 28.625 28.738 0.037 0.000 0.907 377 Q HN 0.532 nan 8.270 nan 0.000 0.433 378 Q N -0.138 119.666 119.800 0.006 0.000 2.079 378 Q HA -0.189 4.127 4.340 -0.040 0.000 0.200 378 Q C 1.853 177.822 176.000 -0.051 0.000 0.974 378 Q CA 1.153 56.938 55.803 -0.029 0.000 0.840 378 Q CB -0.088 28.626 28.738 -0.040 0.000 0.898 378 Q HN 0.365 nan 8.270 nan 0.000 0.430 379 F N 0.986 120.829 119.950 -0.178 0.000 2.095 379 F HA -0.230 4.274 4.527 -0.038 0.000 0.298 379 F C 1.795 177.472 175.800 -0.205 0.000 1.104 379 F CA 1.502 59.353 58.000 -0.248 0.000 1.232 379 F CB -0.215 38.565 39.000 -0.368 0.000 0.987 379 F HN 0.056 nan 8.300 nan 0.000 0.475 380 I N 0.123 120.569 120.570 -0.206 0.000 2.286 380 I HA -0.280 3.866 4.170 -0.040 0.000 0.248 380 I C 1.890 177.890 176.117 -0.195 0.000 1.115 380 I CA 1.460 62.639 61.300 -0.202 0.000 1.392 380 I CB -0.544 37.518 38.000 0.104 0.000 1.065 380 I HN 0.104 nan 8.210 nan 0.000 0.418 381 D N 0.027 120.343 120.400 -0.141 0.000 2.183 381 D HA -0.156 4.460 4.640 -0.040 0.000 0.203 381 D C 1.247 177.452 176.300 -0.158 0.000 0.969 381 D CA 1.101 55.035 54.000 -0.109 0.000 0.842 381 D CB 0.061 40.819 40.800 -0.070 0.000 0.957 381 D HN 0.255 nan 8.370 nan 0.000 0.484 382 Q N -0.093 119.565 119.800 -0.235 0.000 3.484 382 Q HA 0.196 4.512 4.340 -0.040 0.000 0.255 382 Q C -2.657 173.134 176.000 -0.348 0.000 0.909 382 Q CA -1.293 54.377 55.803 -0.220 0.000 0.774 382 Q CB 1.773 30.429 28.738 -0.137 0.000 1.431 382 Q HN -0.114 nan 8.270 nan 0.000 0.423 383 P HA 0.078 nan 4.420 nan 0.000 0.231 383 P C -0.713 176.428 177.300 -0.264 0.000 1.811 383 P CA 0.210 62.822 63.100 -0.813 0.000 1.051 383 P CB -0.033 31.091 31.700 -0.959 0.000 1.951 384 T N -1.451 113.032 114.554 -0.117 0.000 2.942 384 T HA 0.485 4.811 4.350 -0.040 0.000 0.289 384 T C -2.159 172.577 174.700 0.060 0.000 1.044 384 T CA -2.479 59.615 62.100 -0.010 0.000 1.023 384 T CB 1.602 70.451 68.868 -0.030 0.000 1.123 384 T HN -0.249 nan 8.240 nan 0.000 0.512 385 P HA -0.064 nan 4.420 nan 0.000 0.216 385 P C 1.425 178.754 177.300 0.048 0.000 1.150 385 P CA 0.918 64.064 63.100 0.077 0.000 0.837 385 P CB 0.165 31.903 31.700 0.064 0.000 0.786 386 E N -0.787 119.428 120.200 0.024 0.000 2.058 386 E HA -0.161 4.165 4.350 -0.040 0.000 0.194 386 E C 1.549 178.147 176.600 -0.004 0.000 0.997 386 E CA 1.778 58.183 56.400 0.008 0.000 0.801 386 E CB -0.391 29.308 29.700 -0.002 0.000 0.746 386 E HN 0.130 nan 8.360 nan 0.000 0.450 387 T N 1.244 115.791 114.554 -0.011 0.000 2.788 387 T HA -0.130 4.196 4.350 -0.040 0.000 0.268 387 T C 1.899 176.574 174.700 -0.042 0.000 1.044 387 T CA 1.281 63.363 62.100 -0.029 0.000 1.139 387 T CB -0.195 68.644 68.868 -0.048 0.000 0.867 387 T HN 0.192 nan 8.240 nan 0.000 0.454 388 I N 1.393 121.959 120.570 -0.006 0.000 2.208 388 I HA -0.206 3.940 4.170 -0.040 0.000 0.245 388 I C 2.914 178.993 176.117 -0.062 0.000 1.097 388 I CA 1.152 62.393 61.300 -0.098 0.000 1.363 388 I CB -0.497 37.525 38.000 0.037 0.000 1.051 388 I HN 0.200 nan 8.210 nan 0.000 0.413 389 A N 0.390 123.208 122.820 -0.003 0.000 1.877 389 A HA -0.210 4.086 4.320 -0.040 0.000 0.216 389 A C 2.400 179.981 177.584 -0.005 0.000 1.186 389 A CA 2.512 54.558 52.037 0.015 0.000 0.620 389 A CB -1.150 17.863 19.000 0.022 0.000 0.822 389 A HN 0.382 nan 8.150 nan 0.000 0.443 390 T N -0.457 114.081 114.554 -0.025 0.000 2.746 390 T HA -0.118 4.209 4.350 -0.040 0.000 0.267 390 T C 1.860 176.526 174.700 -0.056 0.000 1.039 390 T CA 1.565 63.644 62.100 -0.034 0.000 1.142 390 T CB -0.408 68.436 68.868 -0.039 0.000 0.866 390 T HN 0.134 nan 8.240 nan 0.000 0.444 391 V N 1.481 121.335 119.914 -0.100 0.000 2.358 391 V HA -0.183 3.913 4.120 -0.040 0.000 0.246 391 V C 2.637 178.680 176.094 -0.085 0.000 1.047 391 V CA 1.624 63.837 62.300 -0.146 0.000 1.035 391 V CB -0.575 31.066 31.823 -0.302 0.000 0.658 391 V HN 0.529 nan 8.190 nan 0.000 0.452 392 Q N -0.404 119.385 119.800 -0.018 0.000 2.119 392 Q HA -0.232 4.084 4.340 -0.040 0.000 0.201 392 Q C 2.366 178.424 176.000 0.097 0.000 0.972 392 Q CA 1.491 57.367 55.803 0.121 0.000 0.847 392 Q CB -0.182 28.663 28.738 0.177 0.000 0.903 392 Q HN 0.556 nan 8.270 nan 0.000 0.433 393 K N 0.309 120.734 120.400 0.042 0.000 2.062 393 K HA -0.104 4.192 4.320 -0.040 0.000 0.205 393 K C 2.295 178.899 176.600 0.006 0.000 1.051 393 K CA 1.300 57.609 56.287 0.037 0.000 0.941 393 K CB -0.091 32.421 32.500 0.021 0.000 0.719 393 K HN 0.015 nan 8.250 nan 0.000 0.440 394 S N 0.156 115.837 115.700 -0.033 0.000 2.368 394 S HA -0.100 4.346 4.470 -0.040 0.000 0.224 394 S C 1.998 176.527 174.600 -0.117 0.000 1.029 394 S CA 1.208 59.367 58.200 -0.068 0.000 0.988 394 S CB -0.258 62.893 63.200 -0.081 0.000 0.838 394 S HN 0.448 nan 8.310 nan 0.000 0.462 395 A N 1.161 123.882 122.820 -0.165 0.000 1.883 395 A HA -0.120 4.177 4.320 -0.040 0.000 0.217 395 A C 2.055 179.497 177.584 -0.237 0.000 1.186 395 A CA 2.129 53.946 52.037 -0.366 0.000 0.624 395 A CB -1.039 17.606 19.000 -0.592 0.000 0.822 395 A HN 0.636 nan 8.150 nan 0.000 0.444 396 E N 0.494 120.707 120.200 0.022 0.000 2.072 396 E HA -0.167 4.160 4.350 -0.040 0.000 0.191 396 E C 1.394 178.027 176.600 0.054 0.000 0.985 396 E CA 1.607 58.098 56.400 0.153 0.000 0.801 396 E CB -0.342 29.489 29.700 0.218 0.000 0.750 396 E HN 0.521 nan 8.360 nan 0.000 0.452 397 D N 0.299 120.707 120.400 0.013 0.000 2.104 397 D HA -0.184 4.432 4.640 -0.040 0.000 0.194 397 D C 1.956 178.237 176.300 -0.032 0.000 0.994 397 D CA 1.344 55.343 54.000 -0.002 0.000 0.830 397 D CB -0.252 40.538 40.800 -0.016 0.000 0.959 397 D HN 0.395 nan 8.370 nan 0.000 0.452 398 Q N 0.011 119.765 119.800 -0.078 0.000 2.123 398 Q HA 0.033 4.350 4.340 -0.040 0.000 0.199 398 Q C 2.210 178.157 176.000 -0.089 0.000 0.966 398 Q CA 1.094 56.839 55.803 -0.097 0.000 0.845 398 Q CB -0.052 28.601 28.738 -0.142 0.000 0.907 398 Q HN 0.213 nan 8.270 nan 0.000 0.439 399 A N 1.653 124.408 122.820 -0.108 0.000 1.940 399 A HA -0.217 4.079 4.320 -0.040 0.000 0.219 399 A C 1.869 179.399 177.584 -0.090 0.000 1.176 399 A CA 1.445 53.423 52.037 -0.099 0.000 0.631 399 A CB -0.287 18.537 19.000 -0.294 0.000 0.814 399 A HN 0.167 nan 8.150 nan 0.000 0.446 400 K N -1.001 119.374 120.400 -0.042 0.000 2.283 400 K HA -0.063 4.234 4.320 -0.040 0.000 0.202 400 K C 1.792 178.424 176.600 0.053 0.000 1.048 400 K CA 1.514 57.837 56.287 0.060 0.000 0.948 400 K CB -0.162 32.389 32.500 0.086 0.000 0.742 400 K HN 0.487 nan 8.250 nan 0.000 0.458 401 T N 1.082 115.642 114.554 0.011 0.000 2.894 401 T HA 0.070 4.397 4.350 -0.040 0.000 0.258 401 T C 1.829 176.511 174.700 -0.030 0.000 1.043 401 T CA 0.589 62.685 62.100 -0.007 0.000 1.141 401 T CB 0.051 68.901 68.868 -0.030 0.000 0.873 401 T HN 0.088 nan 8.240 nan 0.000 0.449 402 I N -0.179 120.355 120.570 -0.059 0.000 2.286 402 I HA 0.013 4.159 4.170 -0.040 0.000 0.245 402 I C 0.120 176.081 176.117 -0.259 0.000 1.104 402 I CA 0.835 62.020 61.300 -0.192 0.000 1.397 402 I CB -0.046 37.785 38.000 -0.283 0.000 1.072 402 I HN 0.118 nan 8.210 nan 0.000 0.417 403 F N 1.524 121.408 119.950 -0.110 0.000 2.394 403 F HA 0.323 4.822 4.527 -0.047 0.000 0.340 403 F C 0.853 176.654 175.800 0.001 0.000 1.105 403 F CA -0.519 57.454 58.000 -0.046 0.000 1.124 403 F CB 0.511 39.511 39.000 0.000 0.000 1.145 403 F HN -0.172 nan 8.300 nan 0.000 0.505 404 R N 0.000 120.592 120.500 0.154 0.000 2.786 404 R HA 0.000 4.316 4.340 -0.040 0.000 0.208 404 R CA 0.000 56.158 56.100 0.097 0.000 0.921 404 R CB 0.000 30.328 30.300 0.046 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535