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 2i5b_1_C DATA FIRST_RESID 3 DATA SEQUENCE MHKALTIAGS DSSGGAGIQA DLKTFQEKNV YGMTALTVIV AMDPNNSWNH DATA SEQUENCE QVFPIDTDTI RAQLATITDG IGVDAMKTGM LPTVDIIELA AKTIKEKQLK DATA SEQUENCE NVVIDPVMVC KGANEVLYPE HAQALREQLA PLATVITPNL FEASQLSGMD DATA SEQUENCE ELKTVDDMIE AAKKIHALGA QYVVITGGGK LKHEKAVDVL YDGETAEVLE DATA SEQUENCE SEMIDTPYTH GAGCTFSAAV TAELAKGAEV KEAIYAAKEF ITAAIKESFP DATA SEQUENCE LNQYVGPTKH SALRL 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.163 176.300 -0.228 0.000 1.140 3 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 3 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 4 H N 1.734 120.786 119.070 -0.031 0.000 2.679 4 H HA 0.406 4.963 4.556 0.002 0.000 0.369 4 H C -0.738 174.568 175.328 -0.037 0.000 1.178 4 H CA 0.222 56.240 56.048 -0.049 0.000 1.419 4 H CB 0.917 30.639 29.762 -0.066 0.000 1.458 4 H HN 0.373 nan 8.280 nan 0.000 0.605 5 K N 0.582 121.022 120.400 0.068 0.000 2.316 5 K HA 0.714 5.035 4.320 0.002 0.000 0.251 5 K C -1.039 175.505 176.600 -0.094 0.000 0.934 5 K CA -0.861 55.446 56.287 0.033 0.000 0.802 5 K CB 2.608 35.140 32.500 0.054 0.000 1.171 5 K HN 0.649 nan 8.250 nan 0.000 0.426 6 A N 2.086 124.784 122.820 -0.204 0.000 2.486 6 A HA 0.611 4.933 4.320 0.002 0.000 0.300 6 A C -1.822 175.644 177.584 -0.197 0.000 1.048 6 A CA -0.734 51.084 52.037 -0.365 0.000 0.696 6 A CB 1.165 19.602 19.000 -0.939 0.000 1.278 6 A HN 0.615 nan 8.150 nan 0.000 0.405 7 L N 1.461 122.645 121.223 -0.065 0.000 2.317 7 L HA 0.851 5.193 4.340 0.002 0.000 0.281 7 L C -0.062 176.896 176.870 0.147 0.000 1.024 7 L CA 0.205 55.078 54.840 0.054 0.000 0.810 7 L CB 2.035 44.115 42.059 0.034 0.000 1.240 7 L HN 0.669 nan 8.230 nan 0.000 0.427 8 T N 5.979 120.649 114.554 0.193 0.000 2.786 8 T HA 0.564 4.915 4.350 0.002 0.000 0.283 8 T C -0.375 174.372 174.700 0.079 0.000 0.992 8 T CA -0.425 61.768 62.100 0.154 0.000 0.954 8 T CB 0.186 69.140 68.868 0.145 0.000 0.934 8 T HN 0.534 nan 8.240 nan 0.000 0.440 9 I N 5.140 125.747 120.570 0.061 0.000 2.282 9 I HA 0.628 4.799 4.170 0.002 0.000 0.290 9 I C 0.494 176.635 176.117 0.040 0.000 1.090 9 I CA -0.280 61.047 61.300 0.045 0.000 1.231 9 I CB 0.145 38.169 38.000 0.040 0.000 1.434 9 I HN 0.772 nan 8.210 nan 0.000 0.487 10 A N 4.464 127.304 122.820 0.033 0.000 2.594 10 A HA 0.923 5.244 4.320 0.002 0.000 0.307 10 A C -0.650 176.947 177.584 0.021 0.000 1.203 10 A CA -0.481 51.572 52.037 0.027 0.000 0.644 10 A CB 0.898 19.905 19.000 0.012 0.000 1.349 10 A HN 0.551 nan 8.150 nan 0.000 0.510 11 G N -0.518 108.292 108.800 0.017 0.000 2.473 11 G HA2 0.550 4.512 3.960 0.002 0.000 0.321 11 G HA3 0.550 4.512 3.960 0.002 0.000 0.321 11 G C -0.478 174.423 174.900 0.003 0.000 1.200 11 G CA 0.251 45.361 45.100 0.017 0.000 0.963 11 G HN 1.161 nan 8.290 nan 0.000 0.483 12 S N -0.255 115.446 115.700 0.002 0.000 2.489 12 S HA 0.345 4.816 4.470 0.002 0.000 0.277 12 S C -0.744 173.850 174.600 -0.010 0.000 1.230 12 S CA -0.551 57.644 58.200 -0.009 0.000 1.053 12 S CB 1.040 64.232 63.200 -0.013 0.000 0.955 12 S HN 0.566 nan 8.310 nan 0.000 0.488 13 D N 3.241 123.639 120.400 -0.003 0.000 2.349 13 D HA 0.369 5.011 4.640 0.002 0.000 0.232 13 D C 0.713 177.018 176.300 0.008 0.000 1.071 13 D CA -0.437 53.569 54.000 0.010 0.000 0.832 13 D CB 1.353 42.197 40.800 0.073 0.000 1.086 13 D HN 0.383 nan 8.370 nan 0.000 0.504 14 S N 1.706 117.387 115.700 -0.032 0.000 2.447 14 S HA -0.139 4.333 4.470 0.002 0.000 0.233 14 S C 1.783 176.398 174.600 0.025 0.000 1.006 14 S CA 1.090 59.272 58.200 -0.030 0.000 0.957 14 S CB -0.104 63.045 63.200 -0.086 0.000 0.773 14 S HN 0.662 nan 8.310 nan 0.000 0.507 15 S N 0.409 116.150 115.700 0.070 0.000 2.528 15 S HA 0.340 4.811 4.470 0.002 0.000 0.219 15 S C 1.549 176.248 174.600 0.165 0.000 0.985 15 S CA 0.672 58.974 58.200 0.169 0.000 0.914 15 S CB -0.081 63.279 63.200 0.267 0.000 0.776 15 S HN 0.735 nan 8.310 nan 0.000 0.526 16 G N -0.008 108.876 108.800 0.140 0.000 2.157 16 G HA2 -0.153 3.808 3.960 0.002 0.000 0.239 16 G HA3 -0.153 3.808 3.960 0.002 0.000 0.239 16 G C 0.731 175.717 174.900 0.143 0.000 0.982 16 G CA 0.051 45.220 45.100 0.115 0.000 0.650 16 G HN 1.068 nan 8.290 nan 0.000 0.527 17 G N -0.744 108.187 108.800 0.218 0.000 2.850 17 G HA2 0.721 4.682 3.960 0.002 0.000 0.211 17 G HA3 0.721 4.682 3.960 0.002 0.000 0.211 17 G C 0.687 175.640 174.900 0.088 0.000 1.124 17 G CA 1.730 46.970 45.100 0.233 0.000 0.769 17 G HN 1.559 nan 8.290 nan 0.000 0.535 18 A N -0.777 122.048 122.820 0.009 0.000 2.616 18 A HA 0.850 5.171 4.320 0.002 0.000 0.253 18 A C 1.340 178.901 177.584 -0.037 0.000 1.239 18 A CA 0.417 52.395 52.037 -0.099 0.000 0.914 18 A CB -0.067 18.778 19.000 -0.257 0.000 1.454 18 A HN 1.593 nan 8.150 nan 0.000 0.460 19 G N -0.523 108.252 108.800 -0.042 0.000 2.596 19 G HA2 -0.227 3.734 3.960 0.002 0.000 0.334 19 G HA3 -0.227 3.734 3.960 0.002 0.000 0.334 19 G C 0.891 175.745 174.900 -0.076 0.000 1.351 19 G CA 0.849 45.926 45.100 -0.038 0.000 0.965 19 G HN 1.135 nan 8.290 nan 0.000 0.533 20 I N 0.673 121.205 120.570 -0.064 0.000 2.143 20 I HA -0.268 3.903 4.170 0.002 0.000 0.245 20 I C 2.963 179.007 176.117 -0.123 0.000 1.068 20 I CA 2.815 64.064 61.300 -0.086 0.000 1.326 20 I CB -0.871 37.101 38.000 -0.047 0.000 1.028 20 I HN 0.613 nan 8.210 nan 0.000 0.412 21 Q N -0.139 119.607 119.800 -0.091 0.000 2.050 21 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 21 Q C 2.384 178.269 176.000 -0.192 0.000 0.980 21 Q CA 2.057 57.797 55.803 -0.104 0.000 0.840 21 Q CB -0.798 27.916 28.738 -0.041 0.000 0.898 21 Q HN 0.588 nan 8.270 nan 0.000 0.424 22 A N 1.106 123.829 122.820 -0.163 0.000 1.877 22 A HA -0.240 4.081 4.320 0.002 0.000 0.216 22 A C 1.696 179.086 177.584 -0.323 0.000 1.186 22 A CA 1.852 53.767 52.037 -0.205 0.000 0.620 22 A CB -0.691 18.300 19.000 -0.015 0.000 0.822 22 A HN 0.296 nan 8.150 nan 0.000 0.443 23 D N 0.146 120.331 120.400 -0.359 0.000 2.092 23 D HA -0.139 4.502 4.640 0.002 0.000 0.193 23 D C 2.022 177.798 176.300 -0.874 0.000 0.994 23 D CA 1.290 54.870 54.000 -0.701 0.000 0.828 23 D CB -0.479 39.966 40.800 -0.591 0.000 0.963 23 D HN 0.440 nan 8.370 nan 0.000 0.450 24 L N 0.632 121.580 121.223 -0.458 0.000 2.017 24 L HA -0.180 4.162 4.340 0.002 0.000 0.208 24 L C 2.474 179.230 176.870 -0.190 0.000 1.073 24 L CA 1.249 55.943 54.840 -0.244 0.000 0.745 24 L CB -0.279 41.701 42.059 -0.131 0.000 0.894 24 L HN -0.017 nan 8.230 nan 0.000 0.432 25 K N -0.582 119.666 120.400 -0.253 0.000 2.044 25 K HA -0.175 4.146 4.320 0.002 0.000 0.210 25 K C 2.048 178.572 176.600 -0.127 0.000 1.049 25 K CA 2.058 58.206 56.287 -0.232 0.000 0.927 25 K CB -0.414 31.795 32.500 -0.486 0.000 0.713 25 K HN 0.311 nan 8.250 nan 0.000 0.443 26 T N 1.029 115.466 114.554 -0.194 0.000 2.708 26 T HA -0.109 4.242 4.350 0.002 0.000 0.266 26 T C 1.674 176.369 174.700 -0.008 0.000 1.037 26 T CA 1.314 63.376 62.100 -0.063 0.000 1.146 26 T CB -0.450 68.330 68.868 -0.146 0.000 0.865 26 T HN 0.179 nan 8.240 nan 0.000 0.435 27 F N 1.115 121.000 119.950 -0.109 0.000 2.120 27 F HA -0.212 4.316 4.527 0.002 0.000 0.300 27 F C 2.996 178.761 175.800 -0.057 0.000 1.095 27 F CA 0.764 58.707 58.000 -0.095 0.000 1.249 27 F CB -0.263 38.684 39.000 -0.089 0.000 0.995 27 F HN 0.134 nan 8.300 nan 0.000 0.480 28 Q N 0.815 120.707 119.800 0.153 0.000 2.079 28 Q HA -0.177 4.164 4.340 0.002 0.000 0.200 28 Q C 1.921 177.982 176.000 0.103 0.000 0.974 28 Q CA 1.455 57.317 55.803 0.098 0.000 0.840 28 Q CB -0.317 28.456 28.738 0.058 0.000 0.898 28 Q HN 0.211 nan 8.270 nan 0.000 0.430 29 E N 0.269 120.544 120.200 0.124 0.000 2.160 29 E HA -0.155 4.196 4.350 0.002 0.000 0.195 29 E C 0.911 177.590 176.600 0.132 0.000 0.991 29 E CA 1.062 57.566 56.400 0.173 0.000 0.810 29 E CB 0.031 29.932 29.700 0.336 0.000 0.742 29 E HN 0.382 nan 8.360 nan 0.000 0.466 30 K N 0.677 121.118 120.400 0.069 0.000 2.446 30 K HA 0.044 4.365 4.320 0.002 0.000 0.203 30 K C 0.177 176.805 176.600 0.047 0.000 1.027 30 K CA -0.167 56.138 56.287 0.030 0.000 1.166 30 K CB 0.100 32.562 32.500 -0.062 0.000 0.869 30 K HN -0.067 nan 8.250 nan 0.000 0.504 31 N N 0.893 119.636 118.700 0.071 0.000 2.735 31 N HA -0.160 4.581 4.740 0.002 0.000 0.248 31 N C -1.364 174.193 175.510 0.077 0.000 1.083 31 N CA 0.434 53.529 53.050 0.076 0.000 0.703 31 N CB -1.254 37.276 38.487 0.071 0.000 1.005 31 N HN -0.042 nan 8.380 nan 0.000 0.550 32 V N 1.716 121.667 119.914 0.061 0.000 2.513 32 V HA 0.288 4.410 4.120 0.002 0.000 0.299 32 V C 0.108 176.231 176.094 0.048 0.000 1.035 32 V CA -0.879 61.434 62.300 0.022 0.000 0.889 32 V CB 1.300 33.044 31.823 -0.133 0.000 0.988 32 V HN 0.225 nan 8.190 nan 0.000 0.440 33 Y N 3.608 123.877 120.300 -0.052 0.000 2.531 33 Y HA 0.528 5.079 4.550 0.002 0.000 0.347 33 Y C 0.768 176.645 175.900 -0.037 0.000 1.024 33 Y CA -0.008 58.078 58.100 -0.024 0.000 1.306 33 Y CB 0.534 38.976 38.460 -0.030 0.000 1.149 33 Y HN 0.717 nan 8.280 nan 0.000 0.527 34 G N 6.886 115.501 108.800 -0.309 0.000 2.367 34 G HA2 0.558 4.519 3.960 0.002 0.000 0.314 34 G HA3 0.558 4.519 3.960 0.002 0.000 0.314 34 G C -1.152 173.631 174.900 -0.193 0.000 1.130 34 G CA -0.924 44.142 45.100 -0.057 0.000 0.864 34 G HN 0.652 nan 8.290 nan 0.000 0.486 35 M N 1.228 120.821 119.600 -0.012 0.000 2.457 35 M HA 0.403 4.884 4.480 0.002 0.000 0.300 35 M C -0.250 176.083 176.300 0.055 0.000 1.141 35 M CA -0.720 54.580 55.300 -0.000 0.000 0.901 35 M CB 3.048 35.677 32.600 0.048 0.000 1.687 35 M HN 0.587 nan 8.290 nan 0.000 0.449 36 T N -0.344 114.228 114.554 0.030 0.000 2.807 36 T HA 0.826 5.177 4.350 0.002 0.000 0.279 36 T C -0.502 174.215 174.700 0.029 0.000 0.993 36 T CA -0.883 61.237 62.100 0.033 0.000 0.970 36 T CB 1.603 70.475 68.868 0.007 0.000 0.950 36 T HN 0.720 nan 8.240 nan 0.000 0.441 37 A N 4.773 127.614 122.820 0.034 0.000 2.412 37 A HA 0.602 4.923 4.320 0.002 0.000 0.334 37 A C 0.231 177.831 177.584 0.026 0.000 1.419 37 A CA -0.825 51.229 52.037 0.029 0.000 0.930 37 A CB -0.366 18.653 19.000 0.032 0.000 1.149 37 A HN 0.933 nan 8.150 nan 0.000 0.515 38 L N 2.505 123.739 121.223 0.019 0.000 2.462 38 L HA 0.160 4.502 4.340 0.002 0.000 0.272 38 L C 1.736 178.621 176.870 0.025 0.000 1.166 38 L CA 0.346 55.196 54.840 0.017 0.000 0.880 38 L CB 0.691 42.755 42.059 0.009 0.000 1.142 38 L HN 0.873 nan 8.230 nan 0.000 0.473 39 T N -0.805 113.768 114.554 0.031 0.000 2.990 39 T HA 0.298 4.649 4.350 0.002 0.000 0.249 39 T C 0.301 175.029 174.700 0.047 0.000 1.039 39 T CA 0.173 62.298 62.100 0.041 0.000 1.036 39 T CB 0.360 69.256 68.868 0.047 0.000 0.994 39 T HN 0.341 nan 8.240 nan 0.000 0.489 40 V N -0.833 119.108 119.914 0.045 0.000 3.077 40 V HA 0.589 4.710 4.120 0.002 0.000 0.299 40 V C -1.311 174.816 176.094 0.056 0.000 1.276 40 V CA -1.586 60.749 62.300 0.058 0.000 0.993 40 V CB 1.872 33.727 31.823 0.053 0.000 1.076 40 V HN 0.255 nan 8.190 nan 0.000 0.434 41 I N 2.205 122.831 120.570 0.093 0.000 2.359 41 I HA 0.613 4.784 4.170 0.002 0.000 0.294 41 I C -0.703 175.507 176.117 0.155 0.000 0.987 41 I CA -0.913 60.437 61.300 0.083 0.000 1.225 41 I CB 1.940 39.954 38.000 0.024 0.000 1.366 41 I HN 0.435 nan 8.210 nan 0.000 0.466 42 V N 6.030 125.977 119.914 0.054 0.000 2.409 42 V HA 0.670 4.791 4.120 0.002 0.000 0.291 42 V C 0.231 176.279 176.094 -0.076 0.000 1.020 42 V CA -0.418 61.873 62.300 -0.016 0.000 0.848 42 V CB 1.434 33.178 31.823 -0.131 0.000 0.990 42 V HN 0.854 nan 8.190 nan 0.000 0.430 43 A N 5.622 128.418 122.820 -0.041 0.000 2.322 43 A HA 1.033 5.354 4.320 0.002 0.000 0.327 43 A C -0.776 176.589 177.584 -0.365 0.000 1.134 43 A CA -0.776 51.169 52.037 -0.153 0.000 0.831 43 A CB 1.461 20.458 19.000 -0.006 0.000 1.288 43 A HN 0.721 nan 8.150 nan 0.000 0.472 44 M N 1.364 120.608 119.600 -0.593 0.000 2.197 44 M HA 0.280 4.761 4.480 0.002 0.000 0.301 44 M C -0.830 175.018 176.300 -0.755 0.000 0.987 44 M CA -0.310 54.444 55.300 -0.910 0.000 0.921 44 M CB 1.772 33.172 32.600 -1.999 0.000 1.569 44 M HN 0.636 nan 8.290 nan 0.000 0.431 45 D N 5.505 125.666 120.400 -0.398 0.000 2.342 45 D HA 0.133 4.775 4.640 0.002 0.000 0.260 45 D C -1.493 174.774 176.300 -0.056 0.000 1.278 45 D CA -1.637 52.258 54.000 -0.176 0.000 0.910 45 D CB 1.153 41.900 40.800 -0.089 0.000 1.079 45 D HN 0.303 nan 8.370 nan 0.000 0.496 46 P HA -0.125 nan 4.420 nan 0.000 0.218 46 P C 0.052 177.485 177.300 0.222 0.000 1.149 46 P CA 0.860 64.138 63.100 0.298 0.000 0.817 46 P CB 0.011 31.874 31.700 0.270 0.000 0.785 47 N N -0.115 118.657 118.700 0.121 0.000 3.170 47 N HA 0.117 4.858 4.740 0.002 0.000 0.305 47 N C -0.037 175.514 175.510 0.068 0.000 1.499 47 N CA -0.343 52.768 53.050 0.102 0.000 1.110 47 N CB -0.165 38.368 38.487 0.078 0.000 1.390 47 N HN -0.020 nan 8.380 nan 0.000 0.508 48 N N 0.832 119.572 118.700 0.066 0.000 2.706 48 N HA -0.085 4.657 4.740 0.002 0.000 0.219 48 N C -0.946 174.564 175.510 -0.000 0.000 1.336 48 N CA 0.064 53.130 53.050 0.027 0.000 1.663 48 N CB 0.013 38.499 38.487 -0.002 0.000 1.373 48 N HN 0.229 nan 8.380 nan 0.000 0.619 49 S N 0.139 115.849 115.700 0.017 0.000 3.614 49 S HA -0.192 4.279 4.470 0.002 0.000 0.360 49 S C 0.262 174.644 174.600 -0.362 0.000 1.023 49 S CA 0.944 59.078 58.200 -0.111 0.000 1.114 49 S CB -2.131 61.088 63.200 0.032 0.000 0.907 49 S HN 0.706 nan 8.310 nan 0.000 0.470 50 W N -0.366 120.537 121.300 -0.662 0.000 4.435 50 W HA -0.283 4.379 4.660 0.003 0.000 0.351 50 W C 0.069 176.462 176.519 -0.210 0.000 1.319 50 W CA 0.600 57.625 57.345 -0.534 0.000 0.791 50 W CB -1.409 27.513 29.460 -0.896 0.000 2.419 50 W HN 0.677 nan 8.180 nan 0.000 1.406 51 N N 1.661 120.297 118.700 -0.106 0.000 2.483 51 N HA 0.001 4.742 4.740 0.002 0.000 0.264 51 N C 0.124 175.608 175.510 -0.044 0.000 1.197 51 N CA 0.675 53.684 53.050 -0.068 0.000 0.927 51 N CB 0.358 38.807 38.487 -0.063 0.000 1.065 51 N HN 0.030 nan 8.380 nan 0.000 0.461 52 H N 2.178 121.136 119.070 -0.186 0.000 2.975 52 H HA 0.092 4.649 4.556 0.002 0.000 0.303 52 H C -0.251 174.970 175.328 -0.179 0.000 1.023 52 H CA 0.387 56.324 56.048 -0.186 0.000 1.473 52 H CB 0.208 29.896 29.762 -0.123 0.000 1.498 52 H HN 0.484 nan 8.280 nan 0.000 0.549 53 Q N 2.351 122.079 119.800 -0.119 0.000 2.347 53 Q HA 0.404 4.745 4.340 0.002 0.000 0.262 53 Q C -0.521 175.300 176.000 -0.298 0.000 0.980 53 Q CA -0.931 54.740 55.803 -0.221 0.000 0.867 53 Q CB 2.089 30.757 28.738 -0.117 0.000 1.242 53 Q HN 0.506 nan 8.270 nan 0.000 0.453 54 V N 0.659 120.324 119.914 -0.415 0.000 2.417 54 V HA 0.652 4.773 4.120 0.002 0.000 0.291 54 V C -1.250 174.572 176.094 -0.455 0.000 1.024 54 V CA -0.558 61.575 62.300 -0.278 0.000 0.861 54 V CB 0.527 32.285 31.823 -0.109 0.000 0.985 54 V HN 0.606 nan 8.190 nan 0.000 0.436 55 F N 7.125 127.051 119.950 -0.039 0.000 2.366 55 F HA 0.615 5.143 4.527 0.003 0.000 0.366 55 F C -2.160 173.629 175.800 -0.019 0.000 1.096 55 F CA -2.287 55.695 58.000 -0.030 0.000 1.060 55 F CB 1.906 40.884 39.000 -0.037 0.000 1.282 55 F HN 0.420 nan 8.300 nan 0.000 0.450 56 P HA 0.290 nan 4.420 nan 0.000 0.277 56 P C -0.365 176.983 177.300 0.080 0.000 1.240 56 P CA -0.170 62.976 63.100 0.077 0.000 0.798 56 P CB 1.687 33.414 31.700 0.045 0.000 0.979 57 I N 1.657 122.265 120.570 0.062 0.000 2.392 57 I HA 0.168 4.339 4.170 0.002 0.000 0.295 57 I C 0.758 176.900 176.117 0.041 0.000 0.985 57 I CA -0.656 60.673 61.300 0.048 0.000 1.221 57 I CB 0.585 38.609 38.000 0.039 0.000 1.366 57 I HN 0.174 nan 8.210 nan 0.000 0.467 58 D N 4.582 125.003 120.400 0.035 0.000 2.583 58 D HA -0.065 4.576 4.640 0.002 0.000 0.232 58 D C 1.283 177.601 176.300 0.030 0.000 1.128 58 D CA 0.513 54.531 54.000 0.030 0.000 0.859 58 D CB 0.990 41.804 40.800 0.024 0.000 1.169 58 D HN 0.621 nan 8.370 nan 0.000 0.481 59 T N 1.989 116.562 114.554 0.032 0.000 2.721 59 T HA -0.215 4.137 4.350 0.002 0.000 0.268 59 T C 1.191 175.906 174.700 0.025 0.000 1.038 59 T CA 1.112 63.230 62.100 0.031 0.000 1.145 59 T CB 0.010 68.897 68.868 0.032 0.000 0.858 59 T HN 0.402 nan 8.240 nan 0.000 0.459 60 D N 0.909 121.322 120.400 0.022 0.000 2.117 60 D HA -0.069 4.573 4.640 0.002 0.000 0.197 60 D C 2.402 178.713 176.300 0.018 0.000 0.987 60 D CA 1.370 55.381 54.000 0.018 0.000 0.829 60 D CB -0.621 40.188 40.800 0.015 0.000 0.961 60 D HN 0.388 nan 8.370 nan 0.000 0.460 61 T N 1.253 115.818 114.554 0.018 0.000 2.708 61 T HA -0.080 4.271 4.350 0.002 0.000 0.266 61 T C 2.263 176.975 174.700 0.019 0.000 1.037 61 T CA 0.634 62.745 62.100 0.017 0.000 1.146 61 T CB -0.238 68.640 68.868 0.017 0.000 0.865 61 T HN 0.183 nan 8.240 nan 0.000 0.435 62 I N 0.851 121.434 120.570 0.023 0.000 2.208 62 I HA -0.222 3.949 4.170 0.002 0.000 0.245 62 I C 2.841 178.971 176.117 0.022 0.000 1.097 62 I CA 1.399 62.714 61.300 0.025 0.000 1.363 62 I CB -0.448 37.570 38.000 0.030 0.000 1.051 62 I HN 0.138 nan 8.210 nan 0.000 0.413 63 R N 1.191 121.703 120.500 0.021 0.000 2.081 63 R HA -0.175 4.167 4.340 0.002 0.000 0.235 63 R C 2.434 178.745 176.300 0.017 0.000 1.131 63 R CA 1.621 57.732 56.100 0.018 0.000 0.960 63 R CB -0.250 30.060 30.300 0.017 0.000 0.856 63 R HN 0.372 nan 8.270 nan 0.000 0.436 64 A N 0.623 123.453 122.820 0.016 0.000 1.902 64 A HA -0.221 4.100 4.320 0.002 0.000 0.217 64 A C 2.053 179.647 177.584 0.017 0.000 1.181 64 A CA 1.505 53.551 52.037 0.015 0.000 0.623 64 A CB -0.459 18.549 19.000 0.013 0.000 0.818 64 A HN 0.493 nan 8.150 nan 0.000 0.443 65 Q N -0.403 119.409 119.800 0.019 0.000 2.050 65 Q HA -0.074 4.268 4.340 0.002 0.000 0.202 65 Q C 2.092 178.106 176.000 0.023 0.000 0.980 65 Q CA 1.458 57.273 55.803 0.021 0.000 0.840 65 Q CB -0.360 28.391 28.738 0.021 0.000 0.898 65 Q HN 0.666 nan 8.270 nan 0.000 0.424 66 L N 0.351 121.588 121.223 0.023 0.000 2.042 66 L HA -0.253 4.088 4.340 0.002 0.000 0.210 66 L C 2.541 179.422 176.870 0.019 0.000 1.076 66 L CA 1.027 55.880 54.840 0.022 0.000 0.749 66 L CB -0.730 41.342 42.059 0.020 0.000 0.893 66 L HN 0.253 nan 8.230 nan 0.000 0.432 67 A N -0.216 122.614 122.820 0.017 0.000 1.859 67 A HA -0.318 4.003 4.320 0.002 0.000 0.217 67 A C 2.472 180.065 177.584 0.016 0.000 1.198 67 A CA 2.802 54.848 52.037 0.014 0.000 0.629 67 A CB -1.216 17.792 19.000 0.013 0.000 0.830 67 A HN 0.459 nan 8.150 nan 0.000 0.446 68 T N -1.378 113.187 114.554 0.018 0.000 2.867 68 T HA -0.053 4.298 4.350 0.002 0.000 0.268 68 T C 1.745 176.461 174.700 0.027 0.000 1.057 68 T CA 1.591 63.703 62.100 0.021 0.000 1.136 68 T CB -0.488 68.393 68.868 0.023 0.000 0.874 68 T HN 0.345 nan 8.240 nan 0.000 0.466 69 I N 1.696 122.284 120.570 0.030 0.000 2.277 69 I HA -0.034 4.137 4.170 0.002 0.000 0.243 69 I C 3.019 179.153 176.117 0.027 0.000 1.094 69 I CA 1.615 62.938 61.300 0.037 0.000 1.393 69 I CB -0.344 37.681 38.000 0.042 0.000 1.078 69 I HN 0.450 nan 8.210 nan 0.000 0.417 70 T N -2.928 111.638 114.554 0.020 0.000 2.937 70 T HA -0.022 4.329 4.350 0.002 0.000 0.260 70 T C 1.509 176.214 174.700 0.008 0.000 1.051 70 T CA 0.823 62.931 62.100 0.013 0.000 1.141 70 T CB -0.189 68.686 68.868 0.011 0.000 0.879 70 T HN 0.093 nan 8.240 nan 0.000 0.459 71 D N 1.516 121.921 120.400 0.009 0.000 2.149 71 D HA 0.157 4.799 4.640 0.002 0.000 0.206 71 D C 2.358 178.660 176.300 0.003 0.000 0.967 71 D CA 1.294 55.297 54.000 0.005 0.000 0.848 71 D CB -0.703 40.101 40.800 0.005 0.000 0.998 71 D HN 0.551 nan 8.370 nan 0.000 0.474 72 G N -0.427 108.377 108.800 0.007 0.000 2.603 72 G HA2 0.219 4.180 3.960 0.002 0.000 0.214 72 G HA3 0.219 4.180 3.960 0.002 0.000 0.214 72 G C 0.753 175.653 174.900 -0.000 0.000 1.140 72 G CA 0.186 45.288 45.100 0.004 0.000 0.800 72 G HN 0.177 nan 8.290 nan 0.000 0.533 73 I N -1.369 119.203 120.570 0.004 0.000 3.174 73 I HA 0.634 4.805 4.170 0.002 0.000 0.313 73 I C 0.387 176.504 176.117 0.001 0.000 1.155 73 I CA -1.123 60.175 61.300 -0.002 0.000 0.977 73 I CB 2.355 40.365 38.000 0.017 0.000 1.248 73 I HN 0.016 nan 8.210 nan 0.000 0.453 74 G N 0.860 109.656 108.800 -0.007 0.000 2.667 74 G HA2 0.784 4.746 3.960 0.002 0.000 0.310 74 G HA3 0.784 4.746 3.960 0.002 0.000 0.310 74 G C -1.145 173.756 174.900 0.002 0.000 1.259 74 G CA -0.660 44.439 45.100 -0.003 0.000 1.019 74 G HN 0.644 nan 8.290 nan 0.000 0.496 75 V N -2.629 117.283 119.914 -0.003 0.000 2.876 75 V HA 0.539 4.660 4.120 0.002 0.000 0.312 75 V C -0.300 175.782 176.094 -0.020 0.000 1.085 75 V CA -0.820 61.474 62.300 -0.011 0.000 0.945 75 V CB 2.244 34.057 31.823 -0.017 0.000 1.017 75 V HN 0.551 nan 8.190 nan 0.000 0.428 76 D N 1.863 122.246 120.400 -0.028 0.000 2.271 76 D HA 0.432 5.073 4.640 0.002 0.000 0.206 76 D C 0.723 176.983 176.300 -0.066 0.000 0.967 76 D CA 1.765 55.747 54.000 -0.030 0.000 0.867 76 D CB 1.171 41.973 40.800 0.004 0.000 0.960 76 D HN 0.985 nan 8.370 nan 0.000 0.509 77 A N -0.205 122.559 122.820 -0.093 0.000 2.529 77 A HA 0.752 5.074 4.320 0.002 0.000 0.296 77 A C -1.476 176.057 177.584 -0.085 0.000 1.205 77 A CA -0.517 51.463 52.037 -0.095 0.000 0.671 77 A CB 2.485 21.408 19.000 -0.129 0.000 1.301 77 A HN -0.013 nan 8.150 nan 0.000 0.450 78 M N 0.617 120.186 119.600 -0.051 0.000 2.484 78 M HA 0.398 4.879 4.480 0.002 0.000 0.292 78 M C -2.291 174.027 176.300 0.031 0.000 1.123 78 M CA -0.220 55.078 55.300 -0.004 0.000 0.910 78 M CB 1.657 34.257 32.600 -0.000 0.000 1.782 78 M HN 1.036 nan 8.290 nan 0.000 0.512 79 K N 1.475 121.923 120.400 0.079 0.000 2.400 79 K HA 0.907 5.229 4.320 0.002 0.000 0.246 79 K C -0.921 175.717 176.600 0.063 0.000 0.995 79 K CA -0.607 55.723 56.287 0.072 0.000 0.840 79 K CB 2.128 34.686 32.500 0.096 0.000 1.293 79 K HN 0.698 nan 8.250 nan 0.000 0.445 80 T N -1.281 113.301 114.554 0.048 0.000 2.823 80 T HA 0.610 4.961 4.350 0.002 0.000 0.279 80 T C 0.346 175.074 174.700 0.046 0.000 0.998 80 T CA -0.567 61.559 62.100 0.044 0.000 0.994 80 T CB 1.591 70.479 68.868 0.034 0.000 0.960 80 T HN 0.726 nan 8.240 nan 0.000 0.448 81 G N 1.817 110.644 108.800 0.044 0.000 3.227 81 G HA2 0.447 4.408 3.960 0.002 0.000 0.171 81 G HA3 0.447 4.408 3.960 0.002 0.000 0.171 81 G C -0.044 174.894 174.900 0.063 0.000 1.463 81 G CA -1.082 44.046 45.100 0.046 0.000 1.016 81 G HN 0.881 nan 8.290 nan 0.000 0.594 82 M N 1.549 121.187 119.600 0.063 0.000 2.513 82 M HA 0.244 4.725 4.480 0.002 0.000 0.341 82 M C -1.072 175.280 176.300 0.087 0.000 1.689 82 M CA 0.389 55.737 55.300 0.080 0.000 1.202 82 M CB -0.414 32.224 32.600 0.063 0.000 1.996 82 M HN 0.101 nan 8.290 nan 0.000 0.458 83 L N 9.391 130.691 121.223 0.128 0.000 2.335 83 L HA 0.348 4.690 4.340 0.002 0.000 0.268 83 L C -1.622 175.367 176.870 0.198 0.000 1.037 83 L CA -1.595 53.326 54.840 0.135 0.000 0.895 83 L CB 0.739 42.863 42.059 0.109 0.000 1.266 83 L HN 0.547 nan 8.230 nan 0.000 0.439 84 P HA -0.019 nan 4.420 nan 0.000 0.234 84 P C 0.407 177.788 177.300 0.135 0.000 1.167 84 P CA 0.700 63.842 63.100 0.069 0.000 0.763 84 P CB 0.467 32.201 31.700 0.056 0.000 0.835 85 T N -0.971 113.717 114.554 0.224 0.000 2.933 85 T HA 0.186 4.537 4.350 0.002 0.000 0.305 85 T C 0.745 175.582 174.700 0.229 0.000 1.092 85 T CA -0.462 61.805 62.100 0.278 0.000 1.008 85 T CB 2.481 71.459 68.868 0.183 0.000 1.102 85 T HN -0.364 nan 8.240 nan 0.000 0.469 86 V N 2.516 122.575 119.914 0.242 0.000 2.343 86 V HA -0.126 3.995 4.120 0.002 0.000 0.247 86 V C 1.850 177.991 176.094 0.078 0.000 1.051 86 V CA 2.253 64.618 62.300 0.109 0.000 1.036 86 V CB -0.287 31.611 31.823 0.124 0.000 0.654 86 V HN 0.887 nan 8.190 nan 0.000 0.451 87 D N 0.066 120.523 120.400 0.096 0.000 2.123 87 D HA -0.177 4.464 4.640 0.002 0.000 0.196 87 D C 2.008 178.340 176.300 0.053 0.000 0.992 87 D CA 2.099 56.137 54.000 0.065 0.000 0.833 87 D CB -0.243 40.595 40.800 0.064 0.000 0.954 87 D HN 0.533 nan 8.370 nan 0.000 0.455 88 I N 0.629 121.241 120.570 0.069 0.000 2.394 88 I HA -0.192 3.979 4.170 0.002 0.000 0.251 88 I C 2.397 178.537 176.117 0.040 0.000 1.136 88 I CA 0.543 61.878 61.300 0.059 0.000 1.425 88 I CB -0.067 37.978 38.000 0.075 0.000 1.079 88 I HN -0.046 nan 8.210 nan 0.000 0.425 89 I N 0.503 121.090 120.570 0.028 0.000 2.252 89 I HA -0.247 3.924 4.170 0.002 0.000 0.245 89 I C 2.378 178.487 176.117 -0.013 0.000 1.102 89 I CA 1.461 62.751 61.300 -0.016 0.000 1.385 89 I CB -0.316 37.630 38.000 -0.090 0.000 1.064 89 I HN 0.235 nan 8.210 nan 0.000 0.414 90 E N 0.457 120.655 120.200 -0.003 0.000 2.152 90 E HA -0.221 4.130 4.350 0.002 0.000 0.192 90 E C 2.087 178.690 176.600 0.005 0.000 0.983 90 E CA 0.857 57.256 56.400 -0.001 0.000 0.818 90 E CB -0.035 29.669 29.700 0.006 0.000 0.758 90 E HN 0.283 nan 8.360 nan 0.000 0.467 91 L N 0.861 122.093 121.223 0.014 0.000 2.056 91 L HA -0.094 4.247 4.340 0.002 0.000 0.207 91 L C 2.147 179.024 176.870 0.013 0.000 1.078 91 L CA 1.912 56.762 54.840 0.016 0.000 0.749 91 L CB -0.482 41.590 42.059 0.023 0.000 0.901 91 L HN 0.004 nan 8.230 nan 0.000 0.433 92 A N -0.421 122.406 122.820 0.012 0.000 1.873 92 A HA -0.033 4.288 4.320 0.002 0.000 0.215 92 A C 2.452 180.038 177.584 0.004 0.000 1.186 92 A CA 1.667 53.710 52.037 0.011 0.000 0.616 92 A CB -1.190 17.817 19.000 0.012 0.000 0.823 92 A HN 0.561 nan 8.150 nan 0.000 0.442 93 A N -0.276 122.542 122.820 -0.003 0.000 1.902 93 A HA -0.160 4.161 4.320 0.002 0.000 0.217 93 A C 2.174 179.756 177.584 -0.004 0.000 1.181 93 A CA 1.949 53.981 52.037 -0.008 0.000 0.623 93 A CB -0.404 18.586 19.000 -0.016 0.000 0.818 93 A HN 0.411 nan 8.150 nan 0.000 0.443 94 K N -0.384 120.015 120.400 -0.001 0.000 2.148 94 K HA -0.100 4.221 4.320 0.002 0.000 0.204 94 K C 1.806 178.408 176.600 0.002 0.000 1.050 94 K CA 1.847 58.134 56.287 0.000 0.000 0.942 94 K CB -0.495 32.007 32.500 0.003 0.000 0.724 94 K HN 0.452 nan 8.250 nan 0.000 0.446 95 T N 1.691 116.248 114.554 0.005 0.000 2.777 95 T HA -0.038 4.313 4.350 0.002 0.000 0.266 95 T C 2.027 176.729 174.700 0.004 0.000 1.040 95 T CA 1.203 63.306 62.100 0.006 0.000 1.141 95 T CB -0.075 68.799 68.868 0.010 0.000 0.868 95 T HN 0.161 nan 8.240 nan 0.000 0.444 96 I N 0.653 121.224 120.570 0.002 0.000 2.179 96 I HA -0.183 3.988 4.170 0.002 0.000 0.242 96 I C 2.548 178.663 176.117 -0.002 0.000 1.088 96 I CA 1.390 62.690 61.300 0.000 0.000 1.357 96 I CB -0.203 37.797 38.000 -0.001 0.000 1.051 96 I HN 0.183 nan 8.210 nan 0.000 0.409 97 K N 0.577 120.975 120.400 -0.003 0.000 1.973 97 K HA -0.196 4.126 4.320 0.002 0.000 0.212 97 K C 2.090 178.688 176.600 -0.003 0.000 1.047 97 K CA 1.661 57.945 56.287 -0.004 0.000 0.937 97 K CB -0.230 32.266 32.500 -0.006 0.000 0.721 97 K HN 0.260 nan 8.250 nan 0.000 0.440 98 E N 0.572 120.771 120.200 -0.001 0.000 2.085 98 E HA -0.156 4.196 4.350 0.002 0.000 0.194 98 E C 1.617 178.217 176.600 -0.001 0.000 0.994 98 E CA 1.039 57.438 56.400 -0.001 0.000 0.801 98 E CB 0.199 29.899 29.700 0.001 0.000 0.743 98 E HN 0.062 nan 8.360 nan 0.000 0.453 99 K N 0.305 120.705 120.400 0.000 0.000 2.444 99 K HA 0.042 4.364 4.320 0.002 0.000 0.193 99 K C -0.068 176.531 176.600 -0.002 0.000 1.024 99 K CA 0.201 56.488 56.287 0.000 0.000 1.077 99 K CB 0.353 32.854 32.500 0.002 0.000 0.833 99 K HN 0.167 nan 8.250 nan 0.000 0.517 100 Q N 0.866 120.665 119.800 -0.002 0.000 2.452 100 Q HA -0.184 4.157 4.340 0.002 0.000 0.318 100 Q C -0.715 175.282 176.000 -0.005 0.000 1.386 100 Q CA 0.284 56.084 55.803 -0.004 0.000 0.872 100 Q CB -1.885 26.850 28.738 -0.004 0.000 1.151 100 Q HN 0.316 nan 8.270 nan 0.000 0.417 101 L N 0.596 121.816 121.223 -0.004 0.000 2.456 101 L HA 0.173 4.515 4.340 0.002 0.000 0.272 101 L C 0.935 177.800 176.870 -0.008 0.000 1.189 101 L CA 0.264 55.101 54.840 -0.006 0.000 0.846 101 L CB 0.256 42.312 42.059 -0.004 0.000 1.111 101 L HN -0.026 nan 8.230 nan 0.000 0.475 102 K N 1.529 121.921 120.400 -0.014 0.000 2.132 102 K HA 0.258 4.579 4.320 0.002 0.000 0.241 102 K C -0.119 176.466 176.600 -0.024 0.000 1.000 102 K CA -0.908 55.368 56.287 -0.017 0.000 0.911 102 K CB 0.706 33.193 32.500 -0.021 0.000 1.093 102 K HN 0.517 nan 8.250 nan 0.000 0.460 103 N N -0.502 118.182 118.700 -0.027 0.000 2.650 103 N HA -0.171 4.570 4.740 0.002 0.000 0.272 103 N C -1.005 174.485 175.510 -0.032 0.000 1.058 103 N CA -0.030 52.996 53.050 -0.041 0.000 0.765 103 N CB -0.907 37.539 38.487 -0.069 0.000 0.902 103 N HN 0.144 nan 8.380 nan 0.000 0.551 104 V N 1.538 121.445 119.914 -0.012 0.000 2.353 104 V HA 0.192 4.313 4.120 0.002 0.000 0.264 104 V C 0.608 176.704 176.094 0.004 0.000 1.049 104 V CA -0.489 61.809 62.300 -0.002 0.000 0.896 104 V CB 1.363 33.188 31.823 0.005 0.000 1.025 104 V HN 0.110 nan 8.190 nan 0.000 0.475 105 V N 7.388 127.303 119.914 0.002 0.000 2.334 105 V HA 0.375 4.496 4.120 0.002 0.000 0.267 105 V C 0.081 176.190 176.094 0.025 0.000 1.040 105 V CA -0.195 62.109 62.300 0.007 0.000 0.866 105 V CB 1.086 32.900 31.823 -0.014 0.000 1.019 105 V HN 0.675 nan 8.190 nan 0.000 0.468 106 I N 4.235 124.825 120.570 0.033 0.000 2.291 106 I HA 0.268 4.439 4.170 0.002 0.000 0.290 106 I C 0.096 176.244 176.117 0.052 0.000 1.050 106 I CA -0.017 61.304 61.300 0.036 0.000 1.245 106 I CB 1.058 39.072 38.000 0.023 0.000 1.405 106 I HN 0.464 nan 8.210 nan 0.000 0.478 107 D N 9.566 130.001 120.400 0.058 0.000 2.411 107 D HA 0.196 4.837 4.640 0.002 0.000 0.225 107 D C -2.027 174.317 176.300 0.073 0.000 1.156 107 D CA -2.105 51.941 54.000 0.078 0.000 0.874 107 D CB 1.127 41.976 40.800 0.082 0.000 1.034 107 D HN 0.195 nan 8.370 nan 0.000 0.502 108 P HA 0.020 nan 4.420 nan 0.000 0.225 108 P C -0.103 177.260 177.300 0.106 0.000 1.768 108 P CA -0.360 62.777 63.100 0.062 0.000 0.943 108 P CB -0.132 31.591 31.700 0.039 0.000 1.936 109 V N 2.334 122.320 119.914 0.119 0.000 2.539 109 V HA -0.105 4.016 4.120 0.002 0.000 0.300 109 V C 1.153 177.371 176.094 0.206 0.000 1.019 109 V CA 0.942 63.328 62.300 0.144 0.000 1.160 109 V CB -0.596 31.297 31.823 0.117 0.000 0.901 109 V HN 0.328 nan 8.190 nan 0.000 0.481 110 M N 4.843 124.578 119.600 0.224 0.000 2.314 110 M HA 0.342 4.824 4.480 0.002 0.000 0.342 110 M C 0.572 176.944 176.300 0.120 0.000 1.171 110 M CA 0.212 55.669 55.300 0.262 0.000 1.098 110 M CB 1.740 34.554 32.600 0.355 0.000 1.559 110 M HN 0.476 nan 8.290 nan 0.000 0.459 111 V N 0.321 120.201 119.914 -0.058 0.000 2.442 111 V HA -0.083 4.039 4.120 0.002 0.000 0.195 111 V C 0.463 176.566 176.094 0.015 0.000 1.094 111 V CA 0.333 62.576 62.300 -0.095 0.000 1.202 111 V CB -0.201 31.474 31.823 -0.247 0.000 0.756 111 V HN 0.877 nan 8.190 nan 0.000 0.479 112 C N 3.040 122.369 119.300 0.049 0.000 3.155 112 C HA 0.148 4.609 4.460 0.002 0.000 0.476 112 C C 0.987 176.033 174.990 0.094 0.000 1.027 112 C CA -0.816 58.243 59.018 0.068 0.000 1.093 112 C CB -2.722 25.073 27.740 0.093 0.000 1.497 112 C HN 0.418 nan 8.230 nan 0.000 0.586 113 K N 0.868 121.292 120.400 0.039 0.000 2.440 113 K HA 0.336 4.657 4.320 0.002 0.000 0.270 113 K C 1.067 177.657 176.600 -0.017 0.000 0.980 113 K CA 0.514 56.782 56.287 -0.030 0.000 0.953 113 K CB 0.678 32.975 32.500 -0.337 0.000 0.925 113 K HN 0.702 nan 8.250 nan 0.000 0.497 114 G N 0.051 108.861 108.800 0.017 0.000 2.861 114 G HA2 0.295 4.257 3.960 0.002 0.000 0.160 114 G HA3 0.295 4.257 3.960 0.002 0.000 0.160 114 G C 0.302 175.217 174.900 0.024 0.000 1.570 114 G CA 0.478 45.593 45.100 0.026 0.000 0.925 114 G HN 0.578 nan 8.290 nan 0.000 0.754 115 A N 0.718 123.592 122.820 0.090 0.000 2.453 115 A HA 0.381 4.702 4.320 0.002 0.000 0.225 115 A C 1.064 178.764 177.584 0.193 0.000 2.127 115 A CA 1.196 53.288 52.037 0.093 0.000 0.864 115 A CB -0.320 18.727 19.000 0.078 0.000 1.440 115 A HN 0.548 nan 8.150 nan 0.000 0.566 116 N N -0.400 118.447 118.700 0.245 0.000 2.451 116 N HA 0.303 5.044 4.740 0.002 0.000 0.271 116 N C -0.782 174.842 175.510 0.190 0.000 1.410 116 N CA -0.079 53.175 53.050 0.339 0.000 0.884 116 N CB 1.082 39.670 38.487 0.169 0.000 1.332 116 N HN 0.456 nan 8.380 nan 0.000 0.498 117 E N 0.613 120.965 120.200 0.255 0.000 2.369 117 E HA 0.439 4.791 4.350 0.002 0.000 0.270 117 E C -1.506 175.245 176.600 0.252 0.000 0.909 117 E CA -0.716 55.769 56.400 0.141 0.000 0.775 117 E CB 2.791 32.546 29.700 0.092 0.000 1.270 117 E HN -0.083 nan 8.360 nan 0.000 0.445 118 V N 4.253 124.265 119.914 0.163 0.000 2.394 118 V HA 0.128 4.249 4.120 0.002 0.000 0.282 118 V C 0.318 176.505 176.094 0.155 0.000 1.031 118 V CA -0.432 61.988 62.300 0.200 0.000 0.881 118 V CB 1.342 33.269 31.823 0.174 0.000 0.982 118 V HN 0.694 nan 8.190 nan 0.000 0.451 119 L N 5.065 126.382 121.223 0.156 0.000 2.610 119 L HA 0.101 4.442 4.340 0.002 0.000 0.232 119 L C 0.538 177.514 176.870 0.177 0.000 1.149 119 L CA 0.957 55.872 54.840 0.126 0.000 0.872 119 L CB -0.891 41.218 42.059 0.084 0.000 0.992 119 L HN 0.685 nan 8.230 nan 0.000 0.447 120 Y N 0.463 120.793 120.300 0.050 0.000 2.747 120 Y HA 0.392 4.942 4.550 0.001 0.000 0.362 120 Y C -1.836 174.117 175.900 0.089 0.000 1.026 120 Y CA -3.695 54.436 58.100 0.052 0.000 1.135 120 Y CB 0.489 38.962 38.460 0.021 0.000 1.175 120 Y HN 0.043 nan 8.280 nan 0.000 0.643 121 P HA -0.241 nan 4.420 nan 0.000 0.216 121 P C 1.355 178.707 177.300 0.087 0.000 1.157 121 P CA 2.247 65.431 63.100 0.141 0.000 0.880 121 P CB 0.325 32.096 31.700 0.118 0.000 0.791 122 E N -1.387 118.898 120.200 0.143 0.000 2.347 122 E HA -0.214 4.138 4.350 0.002 0.000 0.196 122 E C 1.950 178.481 176.600 -0.114 0.000 1.008 122 E CA 0.907 57.340 56.400 0.055 0.000 0.852 122 E CB -1.329 28.450 29.700 0.132 0.000 0.783 122 E HN 0.494 nan 8.360 nan 0.000 0.505 123 H N 1.808 120.564 119.070 -0.524 0.000 2.276 123 H HA 0.051 4.608 4.556 0.001 0.000 0.301 123 H C 1.945 177.091 175.328 -0.305 0.000 1.073 123 H CA 1.942 57.581 56.048 -0.682 0.000 1.311 123 H CB -0.004 28.978 29.762 -1.299 0.000 1.379 123 H HN 0.182 nan 8.280 nan 0.000 0.494 124 A N 1.218 123.935 122.820 -0.172 0.000 1.917 124 A HA -0.235 4.086 4.320 0.002 0.000 0.219 124 A C 2.509 180.001 177.584 -0.153 0.000 1.182 124 A CA 1.978 53.939 52.037 -0.127 0.000 0.633 124 A CB -0.905 18.084 19.000 -0.017 0.000 0.819 124 A HN 0.676 nan 8.150 nan 0.000 0.448 125 Q N -0.702 119.030 119.800 -0.114 0.000 2.084 125 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 125 Q C 2.244 178.179 176.000 -0.107 0.000 0.978 125 Q CA 1.496 57.248 55.803 -0.086 0.000 0.844 125 Q CB -0.326 28.385 28.738 -0.045 0.000 0.898 125 Q HN 0.613 nan 8.270 nan 0.000 0.426 126 A N 0.641 123.374 122.820 -0.145 0.000 1.978 126 A HA -0.176 4.145 4.320 0.002 0.000 0.220 126 A C 1.938 179.423 177.584 -0.165 0.000 1.170 126 A CA 1.020 52.971 52.037 -0.143 0.000 0.636 126 A CB -0.511 18.394 19.000 -0.159 0.000 0.810 126 A HN 0.399 nan 8.150 nan 0.000 0.448 127 L N -0.504 120.578 121.223 -0.236 0.000 2.017 127 L HA -0.081 4.260 4.340 0.002 0.000 0.208 127 L C 2.506 179.307 176.870 -0.115 0.000 1.073 127 L CA 1.981 56.704 54.840 -0.195 0.000 0.745 127 L CB -0.912 41.004 42.059 -0.239 0.000 0.894 127 L HN 0.449 nan 8.230 nan 0.000 0.432 128 R N -0.546 119.892 120.500 -0.104 0.000 2.061 128 R HA -0.148 4.194 4.340 0.002 0.000 0.230 128 R C 2.097 178.361 176.300 -0.061 0.000 1.140 128 R CA 1.760 57.817 56.100 -0.071 0.000 0.940 128 R CB -0.041 30.220 30.300 -0.065 0.000 0.839 128 R HN 0.412 nan 8.270 nan 0.000 0.429 129 E N -0.872 119.290 120.200 -0.062 0.000 2.299 129 E HA -0.096 4.255 4.350 0.002 0.000 0.193 129 E C 1.783 178.355 176.600 -0.046 0.000 0.998 129 E CA 0.688 57.059 56.400 -0.049 0.000 0.851 129 E CB 0.434 30.109 29.700 -0.042 0.000 0.795 129 E HN 0.418 nan 8.360 nan 0.000 0.492 130 Q N -0.784 118.983 119.800 -0.054 0.000 2.369 130 Q HA 0.100 4.441 4.340 0.002 0.000 0.254 130 Q C 1.521 177.494 176.000 -0.044 0.000 0.858 130 Q CA 0.084 55.860 55.803 -0.045 0.000 0.961 130 Q CB 0.598 29.308 28.738 -0.045 0.000 1.119 130 Q HN 0.108 nan 8.270 nan 0.000 0.538 131 L N 0.195 121.386 121.223 -0.053 0.000 2.362 131 L HA 0.285 4.626 4.340 0.002 0.000 0.204 131 L C 2.088 178.937 176.870 -0.034 0.000 1.060 131 L CA 1.138 55.953 54.840 -0.042 0.000 0.827 131 L CB -0.338 41.691 42.059 -0.052 0.000 1.027 131 L HN 0.081 nan 8.230 nan 0.000 0.474 132 A N 0.800 123.596 122.820 -0.040 0.000 1.892 132 A HA -0.148 4.173 4.320 0.002 0.000 0.218 132 A C -0.300 177.263 177.584 -0.036 0.000 1.188 132 A CA 2.249 54.268 52.037 -0.031 0.000 0.631 132 A CB -2.070 16.908 19.000 -0.036 0.000 0.822 132 A HN 0.395 nan 8.150 nan 0.000 0.447 133 P HA -0.061 nan 4.420 nan 0.000 0.222 133 P C 0.970 178.245 177.300 -0.041 0.000 1.147 133 P CA 0.771 63.840 63.100 -0.052 0.000 0.790 133 P CB -0.098 31.574 31.700 -0.047 0.000 0.780 134 L N -2.173 119.034 121.223 -0.027 0.000 2.558 134 L HA 0.199 4.540 4.340 0.002 0.000 0.225 134 L C 1.136 178.003 176.870 -0.005 0.000 1.128 134 L CA -0.430 54.400 54.840 -0.017 0.000 0.868 134 L CB -0.610 41.441 42.059 -0.014 0.000 1.006 134 L HN -0.150 nan 8.230 nan 0.000 0.454 135 A N 0.065 122.884 122.820 -0.001 0.000 2.440 135 A HA 0.267 4.589 4.320 0.002 0.000 0.251 135 A C 1.244 178.854 177.584 0.043 0.000 1.089 135 A CA 0.009 52.058 52.037 0.021 0.000 0.779 135 A CB 0.315 19.333 19.000 0.031 0.000 1.022 135 A HN 0.198 nan 8.150 nan 0.000 0.492 136 T N 1.367 115.955 114.554 0.057 0.000 2.698 136 T HA 0.055 4.406 4.350 0.002 0.000 0.260 136 T C 0.708 175.519 174.700 0.184 0.000 1.044 136 T CA 1.464 63.630 62.100 0.111 0.000 1.149 136 T CB -0.157 68.741 68.868 0.050 0.000 0.864 136 T HN 0.429 nan 8.240 nan 0.000 0.419 137 V N 1.163 121.136 119.914 0.098 0.000 2.715 137 V HA 0.631 4.752 4.120 0.002 0.000 0.310 137 V C -0.635 175.515 176.094 0.094 0.000 1.054 137 V CA -1.155 61.213 62.300 0.114 0.000 0.928 137 V CB 2.314 34.150 31.823 0.022 0.000 1.007 137 V HN 0.369 nan 8.190 nan 0.000 0.437 138 I N 2.929 123.572 120.570 0.121 0.000 2.582 138 I HA 0.624 4.795 4.170 0.002 0.000 0.292 138 I C -0.006 176.191 176.117 0.134 0.000 1.066 138 I CA -0.166 61.196 61.300 0.102 0.000 1.053 138 I CB 2.447 40.495 38.000 0.080 0.000 1.241 138 I HN 0.812 nan 8.210 nan 0.000 0.421 139 T N 4.207 118.844 114.554 0.138 0.000 3.514 139 T HA 0.492 4.843 4.350 0.002 0.000 0.259 139 T C -2.678 172.109 174.700 0.146 0.000 1.466 139 T CA -1.634 60.581 62.100 0.191 0.000 1.562 139 T CB 0.131 69.176 68.868 0.294 0.000 0.924 139 T HN 0.303 nan 8.240 nan 0.000 0.678 140 P HA 0.246 nan 4.420 nan 0.000 0.274 140 P C -0.395 176.949 177.300 0.073 0.000 1.231 140 P CA -0.290 62.860 63.100 0.084 0.000 0.790 140 P CB 0.923 32.657 31.700 0.055 0.000 0.951 141 N N 1.350 120.099 118.700 0.081 0.000 2.566 141 N HA 0.169 4.910 4.740 0.002 0.000 0.299 141 N C 1.300 176.856 175.510 0.076 0.000 1.277 141 N CA -0.759 52.331 53.050 0.065 0.000 0.965 141 N CB -0.540 37.993 38.487 0.076 0.000 1.142 141 N HN 0.179 nan 8.380 nan 0.000 0.596 142 L N -1.578 119.691 121.223 0.075 0.000 2.012 142 L HA -0.123 4.218 4.340 0.002 0.000 0.210 142 L C 2.161 179.090 176.870 0.098 0.000 1.073 142 L CA 1.600 56.483 54.840 0.071 0.000 0.748 142 L CB -0.526 41.573 42.059 0.067 0.000 0.891 142 L HN 0.466 nan 8.230 nan 0.000 0.431 143 F N 1.043 121.000 119.950 0.012 0.000 2.075 143 F HA -0.209 4.319 4.527 0.002 0.000 0.297 143 F C 2.447 178.259 175.800 0.021 0.000 1.113 143 F CA 1.769 59.778 58.000 0.016 0.000 1.218 143 F CB -0.178 38.833 39.000 0.020 0.000 0.984 143 F HN 0.003 nan 8.300 nan 0.000 0.472 144 E N 0.251 120.498 120.200 0.079 0.000 2.085 144 E HA -0.233 4.118 4.350 0.002 0.000 0.194 144 E C 2.332 178.878 176.600 -0.089 0.000 0.994 144 E CA 1.279 57.671 56.400 -0.013 0.000 0.801 144 E CB -0.455 29.307 29.700 0.104 0.000 0.743 144 E HN 0.520 nan 8.360 nan 0.000 0.453 145 A N 0.928 123.722 122.820 -0.043 0.000 1.902 145 A HA -0.214 4.107 4.320 0.002 0.000 0.217 145 A C 2.297 179.831 177.584 -0.082 0.000 1.181 145 A CA 1.984 53.997 52.037 -0.040 0.000 0.623 145 A CB -0.651 18.342 19.000 -0.011 0.000 0.818 145 A HN 0.352 nan 8.150 nan 0.000 0.443 146 S N -1.291 114.334 115.700 -0.125 0.000 2.406 146 S HA -0.166 4.305 4.470 0.002 0.000 0.228 146 S C 1.988 176.478 174.600 -0.183 0.000 1.020 146 S CA 1.386 59.504 58.200 -0.136 0.000 0.965 146 S CB -0.321 62.804 63.200 -0.126 0.000 0.798 146 S HN 0.445 nan 8.310 nan 0.000 0.488 147 Q N 1.302 120.930 119.800 -0.288 0.000 2.084 147 Q HA 0.163 4.505 4.340 0.002 0.000 0.202 147 Q C 2.073 177.987 176.000 -0.143 0.000 0.978 147 Q CA 1.598 57.244 55.803 -0.263 0.000 0.844 147 Q CB -0.646 27.867 28.738 -0.376 0.000 0.898 147 Q HN 0.652 nan 8.270 nan 0.000 0.426 148 L N -0.335 120.821 121.223 -0.112 0.000 2.093 148 L HA -0.127 4.214 4.340 0.002 0.000 0.208 148 L C 2.176 179.012 176.870 -0.058 0.000 1.085 148 L CA 1.456 56.254 54.840 -0.070 0.000 0.755 148 L CB -0.448 41.584 42.059 -0.045 0.000 0.904 148 L HN 0.275 nan 8.230 nan 0.000 0.435 149 S N -1.093 114.571 115.700 -0.060 0.000 2.524 149 S HA 0.140 4.611 4.470 0.002 0.000 0.216 149 S C 1.544 176.115 174.600 -0.048 0.000 0.987 149 S CA 0.347 58.519 58.200 -0.046 0.000 0.909 149 S CB 0.457 63.630 63.200 -0.044 0.000 0.781 149 S HN 0.502 nan 8.310 nan 0.000 0.521 150 G N 1.856 110.619 108.800 -0.062 0.000 2.153 150 G HA2 -0.294 3.667 3.960 0.002 0.000 0.252 150 G HA3 -0.294 3.667 3.960 0.002 0.000 0.252 150 G C -0.021 174.850 174.900 -0.049 0.000 0.994 150 G CA 0.735 45.802 45.100 -0.054 0.000 0.698 150 G HN 0.854 nan 8.290 nan 0.000 0.521 151 M N -1.641 117.926 119.600 -0.055 0.000 2.817 151 M HA 0.813 5.294 4.480 0.002 0.000 0.288 151 M C -0.311 175.962 176.300 -0.046 0.000 1.202 151 M CA -1.088 54.186 55.300 -0.043 0.000 0.871 151 M CB 0.854 33.431 32.600 -0.038 0.000 1.611 151 M HN -0.120 nan 8.290 nan 0.000 0.517 152 D N 1.296 121.678 120.400 -0.030 0.000 2.398 152 D HA 0.083 4.724 4.640 0.002 0.000 0.247 152 D C -0.632 175.658 176.300 -0.016 0.000 1.227 152 D CA -0.106 53.883 54.000 -0.019 0.000 0.980 152 D CB 0.540 41.336 40.800 -0.007 0.000 1.106 152 D HN 0.668 nan 8.370 nan 0.000 0.493 153 E N 0.550 120.751 120.200 0.003 0.000 2.652 153 E HA -0.050 4.302 4.350 0.002 0.000 0.255 153 E C -0.368 176.240 176.600 0.014 0.000 0.952 153 E CA -0.049 56.364 56.400 0.021 0.000 0.947 153 E CB 0.270 29.996 29.700 0.044 0.000 0.912 153 E HN 0.230 nan 8.360 nan 0.000 0.489 154 L N 5.613 126.844 121.223 0.014 0.000 2.367 154 L HA 0.123 4.464 4.340 0.002 0.000 0.275 154 L C 1.155 178.036 176.870 0.019 0.000 1.129 154 L CA 0.190 55.035 54.840 0.009 0.000 0.839 154 L CB 0.611 42.671 42.059 0.002 0.000 1.133 154 L HN 0.632 nan 8.230 nan 0.000 0.453 155 K N 0.558 120.968 120.400 0.017 0.000 2.474 155 K HA 0.131 4.452 4.320 0.002 0.000 0.204 155 K C 0.322 176.939 176.600 0.029 0.000 1.220 155 K CA 0.164 56.465 56.287 0.023 0.000 0.966 155 K CB 1.171 33.684 32.500 0.020 0.000 1.049 155 K HN 0.804 nan 8.250 nan 0.000 0.554 156 T N -2.986 111.583 114.554 0.024 0.000 2.916 156 T HA 0.250 4.601 4.350 0.002 0.000 0.292 156 T C 1.205 175.922 174.700 0.028 0.000 1.064 156 T CA -0.857 61.264 62.100 0.036 0.000 1.011 156 T CB 1.851 70.736 68.868 0.027 0.000 1.152 156 T HN -0.244 nan 8.240 nan 0.000 0.510 157 V N 1.093 121.035 119.914 0.046 0.000 2.469 157 V HA -0.144 3.977 4.120 0.002 0.000 0.251 157 V C 2.347 178.444 176.094 0.004 0.000 1.064 157 V CA 2.041 64.354 62.300 0.022 0.000 1.066 157 V CB -0.812 31.038 31.823 0.045 0.000 0.667 157 V HN 0.877 nan 8.190 nan 0.000 0.461 158 D N 0.005 120.410 120.400 0.008 0.000 2.117 158 D HA -0.151 4.490 4.640 0.002 0.000 0.197 158 D C 1.945 178.231 176.300 -0.024 0.000 0.987 158 D CA 1.318 55.312 54.000 -0.009 0.000 0.829 158 D CB -0.286 40.512 40.800 -0.004 0.000 0.961 158 D HN 0.425 nan 8.370 nan 0.000 0.460 159 D N 0.125 120.516 120.400 -0.016 0.000 2.104 159 D HA -0.135 4.506 4.640 0.002 0.000 0.194 159 D C 2.240 178.519 176.300 -0.034 0.000 0.994 159 D CA 0.736 54.722 54.000 -0.022 0.000 0.830 159 D CB -0.259 40.535 40.800 -0.011 0.000 0.959 159 D HN 0.277 nan 8.370 nan 0.000 0.452 160 M N 0.163 119.746 119.600 -0.029 0.000 2.080 160 M HA -0.148 4.333 4.480 0.002 0.000 0.260 160 M C 2.386 178.648 176.300 -0.063 0.000 1.068 160 M CA 1.239 56.518 55.300 -0.034 0.000 1.109 160 M CB -0.306 32.279 32.600 -0.025 0.000 1.342 160 M HN -0.004 nan 8.290 nan 0.000 0.405 161 I N 0.406 120.931 120.570 -0.075 0.000 2.208 161 I HA -0.306 3.865 4.170 0.002 0.000 0.245 161 I C 2.480 178.473 176.117 -0.206 0.000 1.097 161 I CA 1.882 63.100 61.300 -0.136 0.000 1.363 161 I CB -0.724 37.216 38.000 -0.100 0.000 1.051 161 I HN 0.435 nan 8.210 nan 0.000 0.413 162 E N 1.800 121.918 120.200 -0.136 0.000 2.158 162 E HA -0.100 4.252 4.350 0.002 0.000 0.191 162 E C 2.205 178.733 176.600 -0.120 0.000 0.982 162 E CA 0.965 57.283 56.400 -0.135 0.000 0.823 162 E CB -0.257 29.392 29.700 -0.084 0.000 0.766 162 E HN 0.394 nan 8.360 nan 0.000 0.468 163 A N 2.061 124.826 122.820 -0.091 0.000 1.877 163 A HA -0.074 4.247 4.320 0.002 0.000 0.216 163 A C 2.596 180.142 177.584 -0.064 0.000 1.186 163 A CA 2.025 54.023 52.037 -0.065 0.000 0.620 163 A CB -1.069 17.904 19.000 -0.046 0.000 0.822 163 A HN 0.423 nan 8.150 nan 0.000 0.443 164 A N -0.235 122.528 122.820 -0.095 0.000 1.892 164 A HA -0.241 4.080 4.320 0.002 0.000 0.218 164 A C 2.133 179.651 177.584 -0.110 0.000 1.188 164 A CA 2.084 54.077 52.037 -0.073 0.000 0.631 164 A CB -0.533 18.399 19.000 -0.113 0.000 0.822 164 A HN 0.566 nan 8.150 nan 0.000 0.447 165 K N -0.393 119.800 120.400 -0.344 0.000 2.057 165 K HA -0.140 4.181 4.320 0.002 0.000 0.207 165 K C 2.145 178.745 176.600 0.000 0.000 1.049 165 K CA 1.629 57.751 56.287 -0.275 0.000 0.931 165 K CB -0.175 32.128 32.500 -0.327 0.000 0.714 165 K HN 0.419 nan 8.250 nan 0.000 0.440 166 K N 0.587 120.968 120.400 -0.032 0.000 2.057 166 K HA -0.141 4.180 4.320 0.002 0.000 0.206 166 K C 2.250 178.867 176.600 0.029 0.000 1.050 166 K CA 1.378 57.665 56.287 0.001 0.000 0.935 166 K CB -0.186 32.299 32.500 -0.024 0.000 0.715 166 K HN 0.219 nan 8.250 nan 0.000 0.439 167 I N -1.220 119.374 120.570 0.040 0.000 2.716 167 I HA -0.137 4.034 4.170 0.002 0.000 0.259 167 I C 2.245 178.413 176.117 0.084 0.000 1.172 167 I CA 1.284 62.612 61.300 0.046 0.000 1.478 167 I CB -0.378 37.641 38.000 0.031 0.000 1.104 167 I HN 0.144 nan 8.210 nan 0.000 0.439 168 H N 1.834 120.948 119.070 0.073 0.000 2.456 168 H HA -0.018 4.539 4.556 0.002 0.000 0.296 168 H C 1.943 177.304 175.328 0.054 0.000 1.079 168 H CA 1.422 57.529 56.048 0.099 0.000 1.322 168 H CB 0.187 30.092 29.762 0.238 0.000 1.388 168 H HN 0.500 nan 8.280 nan 0.000 0.538 169 A N 0.666 123.549 122.820 0.105 0.000 2.172 169 A HA -0.057 4.265 4.320 0.002 0.000 0.216 169 A C 2.150 179.709 177.584 -0.043 0.000 1.154 169 A CA 0.555 52.615 52.037 0.039 0.000 0.701 169 A CB -0.355 18.683 19.000 0.063 0.000 0.789 169 A HN 0.307 nan 8.150 nan 0.000 0.465 170 L N -1.747 119.441 121.223 -0.059 0.000 2.418 170 L HA 0.209 4.550 4.340 0.002 0.000 0.218 170 L C 1.795 178.606 176.870 -0.097 0.000 1.125 170 L CA 1.374 56.176 54.840 -0.063 0.000 0.835 170 L CB -0.720 41.312 42.059 -0.045 0.000 0.953 170 L HN 0.629 nan 8.230 nan 0.000 0.454 171 G N -1.886 106.810 108.800 -0.174 0.000 2.183 171 G HA2 -0.099 3.862 3.960 0.002 0.000 0.168 171 G HA3 -0.099 3.862 3.960 0.002 0.000 0.168 171 G C 0.473 175.261 174.900 -0.187 0.000 1.008 171 G CA -0.118 44.867 45.100 -0.191 0.000 0.677 171 G HN 0.569 nan 8.290 nan 0.000 0.498 172 A N 0.389 123.101 122.820 -0.179 0.000 2.425 172 A HA 0.616 4.937 4.320 0.002 0.000 0.249 172 A C 1.432 178.917 177.584 -0.166 0.000 1.084 172 A CA 0.734 52.711 52.037 -0.100 0.000 0.781 172 A CB 0.400 19.393 19.000 -0.011 0.000 1.019 172 A HN 0.302 nan 8.150 nan 0.000 0.490 173 Q N 0.213 119.984 119.800 -0.048 0.000 2.083 173 Q HA -0.064 4.278 4.340 0.002 0.000 0.198 173 Q C -0.635 175.238 176.000 -0.212 0.000 0.969 173 Q CA 1.500 57.237 55.803 -0.110 0.000 0.838 173 Q CB -0.046 28.717 28.738 0.041 0.000 0.900 173 Q HN 0.780 nan 8.270 nan 0.000 0.436 174 Y N -1.015 119.345 120.300 0.100 0.000 2.442 174 Y HA 0.397 4.948 4.550 0.002 0.000 0.344 174 Y C -0.496 175.484 175.900 0.134 0.000 0.976 174 Y CA -0.962 57.205 58.100 0.111 0.000 1.040 174 Y CB 1.914 40.396 38.460 0.037 0.000 1.228 174 Y HN -0.345 nan 8.280 nan 0.000 0.451 175 V N 3.863 123.970 119.914 0.321 0.000 2.459 175 V HA 0.542 4.663 4.120 0.002 0.000 0.295 175 V C -0.770 175.467 176.094 0.239 0.000 1.029 175 V CA -0.914 61.540 62.300 0.256 0.000 0.874 175 V CB 1.787 33.765 31.823 0.258 0.000 0.985 175 V HN 0.526 nan 8.190 nan 0.000 0.438 176 V N 5.808 125.846 119.914 0.207 0.000 2.350 176 V HA 0.425 4.546 4.120 0.002 0.000 0.285 176 V C -0.118 176.056 176.094 0.132 0.000 1.014 176 V CA -0.474 61.942 62.300 0.194 0.000 0.831 176 V CB 1.514 33.513 31.823 0.295 0.000 1.000 176 V HN 0.604 nan 8.190 nan 0.000 0.433 177 I N 4.771 125.390 120.570 0.083 0.000 2.352 177 I HA 0.243 4.414 4.170 0.002 0.000 0.290 177 I C 0.888 176.997 176.117 -0.014 0.000 1.036 177 I CA 0.244 61.566 61.300 0.036 0.000 1.336 177 I CB 1.424 39.435 38.000 0.018 0.000 1.407 177 I HN 0.673 nan 8.210 nan 0.000 0.497 178 T N 2.011 116.542 114.554 -0.040 0.000 2.806 178 T HA 0.606 4.957 4.350 0.002 0.000 0.290 178 T C 0.747 175.404 174.700 -0.073 0.000 0.966 178 T CA -0.377 61.651 62.100 -0.120 0.000 1.060 178 T CB 2.119 70.870 68.868 -0.194 0.000 0.927 178 T HN 0.751 nan 8.240 nan 0.000 0.485 179 G N 1.623 110.368 108.800 -0.091 0.000 2.868 179 G HA2 0.531 4.492 3.960 0.002 0.000 0.201 179 G HA3 0.531 4.492 3.960 0.002 0.000 0.201 179 G C 1.042 175.906 174.900 -0.061 0.000 1.130 179 G CA 0.450 45.513 45.100 -0.061 0.000 0.777 179 G HN 1.370 nan 8.290 nan 0.000 0.680 180 G N 0.407 109.155 108.800 -0.087 0.000 2.661 180 G HA2 -0.123 3.838 3.960 0.002 0.000 0.327 180 G HA3 -0.123 3.838 3.960 0.002 0.000 0.327 180 G C 1.555 176.434 174.900 -0.034 0.000 1.320 180 G CA 1.227 46.286 45.100 -0.068 0.000 0.997 180 G HN 1.382 nan 8.290 nan 0.000 0.543 181 G N -0.478 108.307 108.800 -0.025 0.000 2.479 181 G HA2 -0.062 3.899 3.960 0.002 0.000 0.220 181 G HA3 -0.062 3.899 3.960 0.002 0.000 0.220 181 G C 1.539 176.436 174.900 -0.004 0.000 1.115 181 G CA 1.596 46.688 45.100 -0.014 0.000 0.757 181 G HN 0.717 nan 8.290 nan 0.000 0.560 182 K N -0.656 119.743 120.400 -0.001 0.000 2.444 182 K HA 0.262 4.584 4.320 0.002 0.000 0.193 182 K C 0.266 176.877 176.600 0.017 0.000 1.024 182 K CA -0.254 56.039 56.287 0.010 0.000 1.077 182 K CB 0.281 32.792 32.500 0.018 0.000 0.833 182 K HN 0.171 nan 8.250 nan 0.000 0.517 183 L N 2.165 123.397 121.223 0.015 0.000 2.295 183 L HA 0.212 4.554 4.340 0.002 0.000 0.285 183 L C -0.369 176.536 176.870 0.058 0.000 1.035 183 L CA -0.422 54.437 54.840 0.031 0.000 0.806 183 L CB 1.351 43.416 42.059 0.010 0.000 1.214 183 L HN -0.000 nan 8.230 nan 0.000 0.426 184 K N 4.923 125.360 120.400 0.061 0.000 2.336 184 K HA 0.187 4.508 4.320 0.002 0.000 0.290 184 K C -1.217 175.453 176.600 0.118 0.000 1.067 184 K CA 0.271 56.595 56.287 0.062 0.000 0.962 184 K CB 0.144 32.663 32.500 0.033 0.000 1.008 184 K HN 0.746 nan 8.250 nan 0.000 0.467 185 H N 0.845 119.910 119.070 -0.008 0.000 3.043 185 H HA 0.006 4.563 4.556 0.002 0.000 0.317 185 H C -0.160 175.163 175.328 -0.009 0.000 1.321 185 H CA -0.516 55.528 56.048 -0.008 0.000 1.243 185 H CB 1.484 31.242 29.762 -0.007 0.000 1.924 185 H HN 0.694 nan 8.280 nan 0.000 0.527 186 E N 1.674 121.822 120.200 -0.087 0.000 2.204 186 E HA -0.018 4.333 4.350 0.002 0.000 0.194 186 E C -0.306 176.396 176.600 0.170 0.000 0.989 186 E CA 0.890 57.302 56.400 0.020 0.000 0.824 186 E CB 0.360 30.009 29.700 -0.084 0.000 0.756 186 E HN 0.373 nan 8.360 nan 0.000 0.477 187 K N -0.682 119.983 120.400 0.441 0.000 2.352 187 K HA 0.534 4.855 4.320 0.002 0.000 0.240 187 K C -1.220 175.409 176.600 0.049 0.000 1.017 187 K CA -0.625 55.778 56.287 0.193 0.000 0.851 187 K CB 1.916 34.507 32.500 0.151 0.000 1.261 187 K HN -0.061 nan 8.250 nan 0.000 0.451 188 A N 1.626 124.439 122.820 -0.013 0.000 2.415 188 A HA 0.356 4.677 4.320 0.002 0.000 0.309 188 A C -0.137 177.380 177.584 -0.112 0.000 1.356 188 A CA -0.492 51.509 52.037 -0.060 0.000 0.998 188 A CB -0.673 18.304 19.000 -0.039 0.000 1.145 188 A HN 0.415 nan 8.150 nan 0.000 0.545 189 V N 0.331 120.135 119.914 -0.185 0.000 2.555 189 V HA 0.781 4.903 4.120 0.002 0.000 0.302 189 V C -0.956 175.047 176.094 -0.153 0.000 1.038 189 V CA -0.960 61.214 62.300 -0.209 0.000 0.887 189 V CB 1.889 33.472 31.823 -0.400 0.000 0.991 189 V HN 0.650 nan 8.190 nan 0.000 0.434 190 D N 2.431 122.766 120.400 -0.108 0.000 2.601 190 D HA 0.603 5.244 4.640 0.002 0.000 0.230 190 D C -1.082 175.208 176.300 -0.017 0.000 1.106 190 D CA -0.344 53.606 54.000 -0.084 0.000 0.873 190 D CB 2.683 43.403 40.800 -0.134 0.000 1.515 190 D HN 0.505 nan 8.370 nan 0.000 0.468 191 V N 1.888 121.808 119.914 0.010 0.000 2.357 191 V HA 0.268 4.389 4.120 0.002 0.000 0.284 191 V C -0.401 175.762 176.094 0.115 0.000 1.018 191 V CA -0.786 61.546 62.300 0.054 0.000 0.841 191 V CB 1.393 33.231 31.823 0.027 0.000 0.991 191 V HN 0.337 nan 8.190 nan 0.000 0.437 192 L N 6.326 127.645 121.223 0.159 0.000 2.282 192 L HA 0.641 4.982 4.340 0.002 0.000 0.288 192 L C -1.300 175.727 176.870 0.261 0.000 1.033 192 L CA -0.231 54.733 54.840 0.206 0.000 0.807 192 L CB 1.115 43.291 42.059 0.194 0.000 1.209 192 L HN 0.617 nan 8.230 nan 0.000 0.423 193 Y N 4.142 124.504 120.300 0.102 0.000 2.329 193 Y HA 0.483 5.034 4.550 0.002 0.000 0.328 193 Y C -0.557 175.345 175.900 0.004 0.000 0.992 193 Y CA -1.022 57.098 58.100 0.033 0.000 1.151 193 Y CB 0.964 39.420 38.460 -0.007 0.000 1.150 193 Y HN 0.887 nan 8.280 nan 0.000 0.450 194 D N 2.024 122.152 120.400 -0.454 0.000 2.403 194 D HA 0.266 4.907 4.640 0.002 0.000 0.278 194 D C 1.604 177.208 176.300 -1.159 0.000 1.230 194 D CA 0.046 53.660 54.000 -0.644 0.000 1.062 194 D CB 0.024 40.584 40.800 -0.400 0.000 1.119 194 D HN 0.587 nan 8.370 nan 0.000 0.557 195 G N -1.380 106.914 108.800 -0.843 0.000 2.448 195 G HA2 -0.209 3.752 3.960 0.002 0.000 0.219 195 G HA3 -0.209 3.752 3.960 0.002 0.000 0.219 195 G C 1.026 175.462 174.900 -0.773 0.000 1.127 195 G CA 0.848 45.430 45.100 -0.864 0.000 0.766 195 G HN 0.558 nan 8.290 nan 0.000 0.552 196 E N -0.959 118.847 120.200 -0.657 0.000 2.182 196 E HA 0.159 4.510 4.350 0.002 0.000 0.195 196 E C 0.823 177.302 176.600 -0.201 0.000 0.933 196 E CA 0.802 57.013 56.400 -0.315 0.000 0.940 196 E CB 0.401 29.991 29.700 -0.183 0.000 0.945 196 E HN 0.349 nan 8.360 nan 0.000 0.477 197 T N -1.058 113.369 114.554 -0.211 0.000 2.893 197 T HA 0.741 5.092 4.350 0.002 0.000 0.291 197 T C -0.637 174.169 174.700 0.178 0.000 1.028 197 T CA -1.016 61.113 62.100 0.049 0.000 0.995 197 T CB 1.983 70.872 68.868 0.034 0.000 1.051 197 T HN 0.159 nan 8.240 nan 0.000 0.470 198 A N 1.797 124.813 122.820 0.327 0.000 2.289 198 A HA 0.630 4.951 4.320 0.002 0.000 0.298 198 A C 0.098 177.782 177.584 0.166 0.000 1.208 198 A CA -0.666 51.556 52.037 0.309 0.000 0.845 198 A CB 0.285 19.394 19.000 0.182 0.000 1.125 198 A HN 0.940 nan 8.150 nan 0.000 0.517 199 E N 2.161 122.460 120.200 0.164 0.000 2.183 199 E HA 0.528 4.879 4.350 0.002 0.000 0.271 199 E C -1.442 175.225 176.600 0.111 0.000 0.919 199 E CA -0.604 55.875 56.400 0.131 0.000 0.781 199 E CB 1.632 31.432 29.700 0.167 0.000 1.140 199 E HN 0.385 nan 8.360 nan 0.000 0.402 200 V N 6.010 125.969 119.914 0.075 0.000 2.333 200 V HA 0.232 4.353 4.120 0.002 0.000 0.274 200 V C 0.070 176.190 176.094 0.043 0.000 1.028 200 V CA -0.540 61.787 62.300 0.044 0.000 0.851 200 V CB 0.548 32.383 31.823 0.020 0.000 1.000 200 V HN 0.594 nan 8.190 nan 0.000 0.456 201 L N 5.873 127.128 121.223 0.053 0.000 2.349 201 L HA 0.574 4.915 4.340 0.002 0.000 0.275 201 L C 0.398 177.270 176.870 0.003 0.000 1.115 201 L CA -0.097 54.779 54.840 0.060 0.000 0.820 201 L CB 0.710 42.841 42.059 0.120 0.000 1.135 201 L HN 0.789 nan 8.230 nan 0.000 0.445 202 E N 2.025 122.227 120.200 0.003 0.000 2.293 202 E HA 0.750 5.101 4.350 0.002 0.000 0.270 202 E C -1.410 175.192 176.600 0.002 0.000 0.879 202 E CA -0.797 55.595 56.400 -0.014 0.000 0.756 202 E CB 2.256 31.954 29.700 -0.003 0.000 1.208 202 E HN 0.439 nan 8.360 nan 0.000 0.428 203 S N 0.832 116.530 115.700 -0.002 0.000 2.685 203 S HA 0.205 4.676 4.470 0.002 0.000 0.282 203 S C -1.097 173.509 174.600 0.009 0.000 1.159 203 S CA -0.910 57.295 58.200 0.009 0.000 0.833 203 S CB 1.591 64.800 63.200 0.015 0.000 1.151 203 S HN 0.699 nan 8.310 nan 0.000 0.485 204 E N 1.405 121.612 120.200 0.012 0.000 2.452 204 E HA -0.003 4.348 4.350 0.002 0.000 0.261 204 E C -0.624 175.980 176.600 0.007 0.000 0.987 204 E CA 0.167 56.574 56.400 0.012 0.000 0.926 204 E CB 0.362 30.067 29.700 0.009 0.000 0.934 204 E HN 0.350 nan 8.360 nan 0.000 0.452 205 M N 4.648 124.255 119.600 0.012 0.000 2.184 205 M HA 0.164 4.645 4.480 0.002 0.000 0.351 205 M C -0.568 175.730 176.300 -0.003 0.000 1.395 205 M CA -0.282 55.021 55.300 0.005 0.000 1.117 205 M CB 0.333 32.943 32.600 0.016 0.000 1.708 205 M HN 0.450 nan 8.290 nan 0.000 0.468 206 I N 3.395 123.958 120.570 -0.011 0.000 2.315 206 I HA 0.081 4.252 4.170 0.002 0.000 0.291 206 I C 0.239 176.338 176.117 -0.030 0.000 1.006 206 I CA -0.212 61.078 61.300 -0.016 0.000 1.265 206 I CB 0.967 38.960 38.000 -0.012 0.000 1.387 206 I HN 0.458 nan 8.210 nan 0.000 0.475 207 D N 4.789 125.167 120.400 -0.035 0.000 2.402 207 D HA 0.278 4.919 4.640 0.002 0.000 0.235 207 D C -0.508 175.736 176.300 -0.094 0.000 1.226 207 D CA 0.470 54.437 54.000 -0.055 0.000 0.918 207 D CB 0.273 41.047 40.800 -0.045 0.000 1.043 207 D HN 0.488 nan 8.370 nan 0.000 0.506 208 T N 2.921 117.397 114.554 -0.129 0.000 3.047 208 T HA 0.353 4.704 4.350 0.002 0.000 0.340 208 T C -2.411 172.129 174.700 -0.266 0.000 1.421 208 T CA -1.047 60.908 62.100 -0.242 0.000 1.090 208 T CB 1.546 70.313 68.868 -0.169 0.000 1.292 208 T HN 0.100 nan 8.240 nan 0.000 0.480 209 P HA 0.251 nan 4.420 nan 0.000 0.262 209 P C -0.475 176.747 177.300 -0.130 0.000 1.304 209 P CA -0.034 62.894 63.100 -0.286 0.000 0.859 209 P CB -0.090 31.432 31.700 -0.295 0.000 1.310 210 Y N 1.521 121.801 120.300 -0.033 0.000 2.767 210 Y HA 0.254 4.805 4.550 0.002 0.000 0.354 210 Y C 1.262 177.133 175.900 -0.047 0.000 1.292 210 Y CA -0.786 57.280 58.100 -0.056 0.000 1.749 210 Y CB -0.779 37.624 38.460 -0.095 0.000 1.841 210 Y HN -0.024 nan 8.280 nan 0.000 0.454 211 T N -4.378 110.250 114.554 0.124 0.000 3.252 211 T HA 0.107 4.458 4.350 0.002 0.000 0.286 211 T C -0.024 174.733 174.700 0.095 0.000 1.013 211 T CA -0.468 61.675 62.100 0.071 0.000 0.914 211 T CB -0.785 68.103 68.868 0.034 0.000 1.131 211 T HN 0.389 nan 8.240 nan 0.000 0.529 212 H N 1.381 120.475 119.070 0.039 0.000 3.004 212 H HA 0.443 5.000 4.556 0.002 0.000 0.316 212 H C 1.558 176.919 175.328 0.055 0.000 1.014 212 H CA 1.573 57.655 56.048 0.058 0.000 1.454 212 H CB -0.125 29.679 29.762 0.070 0.000 1.472 212 H HN 0.443 nan 8.280 nan 0.000 0.571 213 G N 2.635 111.184 108.800 -0.418 0.000 2.176 213 G HA2 -0.348 3.614 3.960 0.002 0.000 0.253 213 G HA3 -0.348 3.614 3.960 0.002 0.000 0.253 213 G C 1.318 176.198 174.900 -0.034 0.000 0.979 213 G CA 0.475 45.427 45.100 -0.247 0.000 0.641 213 G HN 1.001 nan 8.290 nan 0.000 0.530 214 A N 0.384 123.198 122.820 -0.010 0.000 1.865 214 A HA 0.228 4.549 4.320 0.002 0.000 0.217 214 A C 2.871 180.519 177.584 0.107 0.000 1.191 214 A CA 2.599 54.664 52.037 0.047 0.000 0.623 214 A CB -1.179 17.837 19.000 0.027 0.000 0.826 214 A HN 1.668 nan 8.150 nan 0.000 0.444 215 G N -1.286 107.562 108.800 0.080 0.000 2.422 215 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 215 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 215 G C 1.557 176.547 174.900 0.151 0.000 1.146 215 G CA 1.308 46.485 45.100 0.128 0.000 0.769 215 G HN 0.540 nan 8.290 nan 0.000 0.547 216 C N 0.384 119.733 119.300 0.081 0.000 2.440 216 C HA 0.034 4.496 4.460 0.002 0.000 0.278 216 C C 3.227 178.259 174.990 0.069 0.000 1.295 216 C CA 1.467 60.515 59.018 0.050 0.000 1.738 216 C CB -0.845 26.893 27.740 -0.003 0.000 1.987 216 C HN 0.436 nan 8.230 nan 0.000 0.492 217 T N 0.832 115.472 114.554 0.142 0.000 2.812 217 T HA -0.108 4.244 4.350 0.002 0.000 0.264 217 T C 1.472 176.305 174.700 0.222 0.000 1.042 217 T CA 1.298 63.528 62.100 0.217 0.000 1.140 217 T CB -0.417 68.643 68.868 0.320 0.000 0.870 217 T HN 0.483 nan 8.240 nan 0.000 0.445 218 F N 3.209 123.225 119.950 0.110 0.000 2.025 218 F HA -0.243 4.285 4.527 0.002 0.000 0.297 218 F C 2.696 178.530 175.800 0.057 0.000 1.132 218 F CA 1.993 60.052 58.000 0.098 0.000 1.191 218 F CB -0.983 38.064 39.000 0.077 0.000 0.963 218 F HN 0.227 nan 8.300 nan 0.000 0.481 219 S N 0.708 116.396 115.700 -0.020 0.000 2.387 219 S HA -0.237 4.235 4.470 0.002 0.000 0.230 219 S C 2.216 176.748 174.600 -0.113 0.000 1.035 219 S CA 1.191 59.312 58.200 -0.132 0.000 1.014 219 S CB -1.477 61.742 63.200 0.032 0.000 0.836 219 S HN 0.560 nan 8.310 nan 0.000 0.466 220 A N 2.111 124.887 122.820 -0.073 0.000 1.898 220 A HA 0.337 4.658 4.320 0.002 0.000 0.216 220 A C 2.566 180.149 177.584 -0.002 0.000 1.181 220 A CA 1.702 53.706 52.037 -0.054 0.000 0.620 220 A CB -1.463 17.357 19.000 -0.301 0.000 0.819 220 A HN 0.879 nan 8.150 nan 0.000 0.442 221 A N -0.407 122.311 122.820 -0.170 0.000 1.877 221 A HA -0.000 4.321 4.320 0.002 0.000 0.216 221 A C 2.223 179.661 177.584 -0.243 0.000 1.186 221 A CA 1.783 53.649 52.037 -0.284 0.000 0.620 221 A CB -1.014 17.783 19.000 -0.338 0.000 0.822 221 A HN 0.400 nan 8.150 nan 0.000 0.443 222 V N 0.030 119.744 119.914 -0.333 0.000 2.287 222 V HA -0.283 3.838 4.120 0.002 0.000 0.248 222 V C 2.751 178.735 176.094 -0.184 0.000 1.053 222 V CA 2.601 64.713 62.300 -0.312 0.000 1.027 222 V CB -1.544 30.034 31.823 -0.409 0.000 0.646 222 V HN 0.623 nan 8.190 nan 0.000 0.447 223 T N 0.539 115.033 114.554 -0.100 0.000 2.652 223 T HA -0.226 4.125 4.350 0.002 0.000 0.267 223 T C 2.084 176.712 174.700 -0.120 0.000 1.039 223 T CA 1.857 63.927 62.100 -0.050 0.000 1.153 223 T CB -0.575 68.360 68.868 0.113 0.000 0.863 223 T HN 0.594 nan 8.240 nan 0.000 0.428 224 A N 1.324 124.102 122.820 -0.069 0.000 1.883 224 A HA -0.159 4.162 4.320 0.002 0.000 0.217 224 A C 2.257 179.741 177.584 -0.167 0.000 1.186 224 A CA 2.008 53.950 52.037 -0.158 0.000 0.624 224 A CB -0.689 18.297 19.000 -0.022 0.000 0.822 224 A HN 0.433 nan 8.150 nan 0.000 0.444 225 E N -0.035 120.073 120.200 -0.154 0.000 2.077 225 E HA -0.107 4.244 4.350 0.002 0.000 0.193 225 E C 1.915 178.411 176.600 -0.174 0.000 0.989 225 E CA 1.004 57.312 56.400 -0.153 0.000 0.800 225 E CB -0.357 29.257 29.700 -0.143 0.000 0.746 225 E HN 0.600 nan 8.360 nan 0.000 0.452 226 L N -0.327 120.791 121.223 -0.175 0.000 2.042 226 L HA -0.212 4.129 4.340 0.002 0.000 0.210 226 L C 2.357 179.114 176.870 -0.189 0.000 1.076 226 L CA 1.224 55.961 54.840 -0.172 0.000 0.749 226 L CB -0.525 41.442 42.059 -0.154 0.000 0.893 226 L HN 0.194 nan 8.230 nan 0.000 0.432 227 A N -0.228 122.468 122.820 -0.206 0.000 2.015 227 A HA -0.184 4.137 4.320 0.002 0.000 0.219 227 A C 2.134 179.493 177.584 -0.374 0.000 1.163 227 A CA 1.348 53.255 52.037 -0.216 0.000 0.646 227 A CB -0.260 18.614 19.000 -0.210 0.000 0.806 227 A HN 0.315 nan 8.150 nan 0.000 0.448 228 K N -1.461 118.686 120.400 -0.423 0.000 2.487 228 K HA 0.234 4.555 4.320 0.002 0.000 0.192 228 K C 1.058 177.358 176.600 -0.501 0.000 1.027 228 K CA 0.499 56.382 56.287 -0.673 0.000 1.054 228 K CB 0.017 32.325 32.500 -0.321 0.000 0.824 228 K HN 0.623 nan 8.250 nan 0.000 0.510 229 G N 0.473 109.076 108.800 -0.329 0.000 2.195 229 G HA2 -0.272 3.689 3.960 0.002 0.000 0.224 229 G HA3 -0.272 3.689 3.960 0.002 0.000 0.224 229 G C 0.318 175.135 174.900 -0.138 0.000 0.990 229 G CA -0.158 44.823 45.100 -0.199 0.000 0.639 229 G HN 0.448 nan 8.290 nan 0.000 0.514 230 A N 0.485 123.219 122.820 -0.143 0.000 2.536 230 A HA 0.474 4.795 4.320 0.002 0.000 0.234 230 A C 0.815 178.326 177.584 -0.120 0.000 1.076 230 A CA 0.554 52.523 52.037 -0.114 0.000 0.769 230 A CB 0.233 19.163 19.000 -0.117 0.000 1.020 230 A HN 0.427 nan 8.150 nan 0.000 0.508 231 E N 0.496 120.631 120.200 -0.108 0.000 2.409 231 E HA 0.114 4.465 4.350 0.002 0.000 0.257 231 E C 1.568 178.042 176.600 -0.210 0.000 1.150 231 E CA -0.192 56.130 56.400 -0.129 0.000 0.942 231 E CB 0.403 30.046 29.700 -0.094 0.000 0.979 231 E HN 0.367 nan 8.360 nan 0.000 0.447 232 V N 2.392 122.128 119.914 -0.296 0.000 2.223 232 V HA -0.301 3.820 4.120 0.002 0.000 0.244 232 V C 2.214 178.005 176.094 -0.504 0.000 1.045 232 V CA 2.053 64.067 62.300 -0.477 0.000 1.000 232 V CB -0.482 30.807 31.823 -0.891 0.000 0.635 232 V HN 0.619 nan 8.190 nan 0.000 0.445 233 K N -0.205 119.887 120.400 -0.513 0.000 2.032 233 K HA -0.253 4.068 4.320 0.002 0.000 0.209 233 K C 2.254 178.398 176.600 -0.760 0.000 1.048 233 K CA 1.818 57.737 56.287 -0.612 0.000 0.927 233 K CB -0.310 31.952 32.500 -0.396 0.000 0.712 233 K HN 0.552 nan 8.250 nan 0.000 0.441 234 E N 0.703 120.691 120.200 -0.354 0.000 2.108 234 E HA -0.294 4.057 4.350 0.002 0.000 0.203 234 E C 1.924 178.426 176.600 -0.163 0.000 1.022 234 E CA 1.566 57.884 56.400 -0.137 0.000 0.823 234 E CB -0.087 29.579 29.700 -0.056 0.000 0.744 234 E HN 0.366 nan 8.360 nan 0.000 0.456 235 A N 0.775 123.460 122.820 -0.225 0.000 1.873 235 A HA -0.136 4.185 4.320 0.002 0.000 0.215 235 A C 2.190 179.655 177.584 -0.198 0.000 1.186 235 A CA 1.345 53.268 52.037 -0.190 0.000 0.616 235 A CB -0.602 18.268 19.000 -0.217 0.000 0.823 235 A HN 0.334 nan 8.150 nan 0.000 0.442 236 I N -1.384 119.015 120.570 -0.285 0.000 2.151 236 I HA -0.354 3.817 4.170 0.002 0.000 0.243 236 I C 2.458 178.580 176.117 0.009 0.000 1.080 236 I CA 1.781 62.966 61.300 -0.191 0.000 1.339 236 I CB -0.599 37.281 38.000 -0.201 0.000 1.039 236 I HN 0.488 nan 8.210 nan 0.000 0.409 237 Y N 0.596 120.931 120.300 0.059 0.000 2.145 237 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 237 Y C 2.754 178.709 175.900 0.091 0.000 1.145 237 Y CA 0.618 58.767 58.100 0.082 0.000 1.148 237 Y CB -0.624 37.867 38.460 0.051 0.000 0.981 237 Y HN 0.141 nan 8.280 nan 0.000 0.507 238 A N 0.602 123.535 122.820 0.188 0.000 1.908 238 A HA -0.227 4.094 4.320 0.002 0.000 0.218 238 A C 2.401 180.082 177.584 0.162 0.000 1.181 238 A CA 1.954 54.075 52.037 0.140 0.000 0.627 238 A CB -1.184 17.853 19.000 0.061 0.000 0.818 238 A HN 0.467 nan 8.150 nan 0.000 0.445 239 A N -0.434 122.445 122.820 0.099 0.000 1.930 239 A HA -0.103 4.218 4.320 0.002 0.000 0.217 239 A C 2.047 179.869 177.584 0.396 0.000 1.175 239 A CA 2.216 54.310 52.037 0.095 0.000 0.627 239 A CB -0.365 18.457 19.000 -0.297 0.000 0.815 239 A HN 0.457 nan 8.150 nan 0.000 0.443 240 K N 0.399 121.070 120.400 0.453 0.000 2.097 240 K HA -0.140 4.181 4.320 0.002 0.000 0.206 240 K C 1.899 178.662 176.600 0.271 0.000 1.049 240 K CA 1.941 58.471 56.287 0.405 0.000 0.933 240 K CB -0.264 32.432 32.500 0.327 0.000 0.717 240 K HN 0.583 nan 8.250 nan 0.000 0.442 241 E N -1.213 119.136 120.200 0.247 0.000 2.152 241 E HA -0.155 4.196 4.350 0.002 0.000 0.192 241 E C 1.720 178.438 176.600 0.197 0.000 0.983 241 E CA 0.742 57.252 56.400 0.184 0.000 0.818 241 E CB -0.139 29.661 29.700 0.167 0.000 0.758 241 E HN 0.359 nan 8.360 nan 0.000 0.467 242 F N 1.312 121.331 119.950 0.114 0.000 2.084 242 F HA -0.184 4.344 4.527 0.002 0.000 0.296 242 F C 1.932 177.789 175.800 0.095 0.000 1.111 242 F CA 1.651 59.712 58.000 0.101 0.000 1.224 242 F CB -0.133 38.928 39.000 0.102 0.000 0.991 242 F HN 0.032 nan 8.300 nan 0.000 0.471 243 I N -1.043 119.691 120.570 0.272 0.000 2.394 243 I HA -0.147 4.025 4.170 0.002 0.000 0.251 243 I C 2.111 178.233 176.117 0.008 0.000 1.136 243 I CA 1.423 62.791 61.300 0.114 0.000 1.425 243 I CB -1.942 36.182 38.000 0.207 0.000 1.079 243 I HN 0.007 nan 8.210 nan 0.000 0.425 244 T N 1.560 116.141 114.554 0.044 0.000 2.607 244 T HA -0.261 4.090 4.350 0.002 0.000 0.267 244 T C 2.176 176.856 174.700 -0.032 0.000 1.049 244 T CA 2.303 64.409 62.100 0.011 0.000 1.162 244 T CB -0.788 68.100 68.868 0.034 0.000 0.863 244 T HN 0.544 nan 8.240 nan 0.000 0.424 245 A N 1.491 124.275 122.820 -0.061 0.000 1.892 245 A HA 0.013 4.334 4.320 0.002 0.000 0.218 245 A C 2.647 180.145 177.584 -0.143 0.000 1.188 245 A CA 2.247 54.224 52.037 -0.101 0.000 0.631 245 A CB -1.201 17.720 19.000 -0.132 0.000 0.822 245 A HN 0.564 nan 8.150 nan 0.000 0.447 246 A N -0.510 122.168 122.820 -0.237 0.000 1.930 246 A HA 0.010 4.331 4.320 0.002 0.000 0.217 246 A C 2.113 179.619 177.584 -0.131 0.000 1.175 246 A CA 1.398 53.283 52.037 -0.253 0.000 0.627 246 A CB -0.541 18.209 19.000 -0.416 0.000 0.815 246 A HN 0.491 nan 8.150 nan 0.000 0.443 247 I N -0.525 119.995 120.570 -0.085 0.000 2.252 247 I HA -0.245 3.926 4.170 0.002 0.000 0.245 247 I C 2.461 178.577 176.117 -0.003 0.000 1.102 247 I CA 1.668 62.949 61.300 -0.032 0.000 1.385 247 I CB -0.200 37.788 38.000 -0.020 0.000 1.064 247 I HN 0.303 nan 8.210 nan 0.000 0.414 248 K N 0.761 121.153 120.400 -0.013 0.000 2.160 248 K HA -0.195 4.126 4.320 0.002 0.000 0.206 248 K C 1.072 177.690 176.600 0.029 0.000 1.047 248 K CA 1.379 57.668 56.287 0.004 0.000 0.930 248 K CB 0.140 32.635 32.500 -0.007 0.000 0.720 248 K HN 0.268 nan 8.250 nan 0.000 0.450 249 E N 0.827 121.046 120.200 0.032 0.000 2.499 249 E HA 0.015 4.367 4.350 0.002 0.000 0.199 249 E C -0.047 176.659 176.600 0.177 0.000 1.016 249 E CA -0.032 56.415 56.400 0.077 0.000 0.933 249 E CB 0.837 30.562 29.700 0.042 0.000 1.050 249 E HN 0.268 nan 8.360 nan 0.000 0.462 250 S N 0.955 116.745 115.700 0.149 0.000 2.584 250 S HA 0.446 4.917 4.470 0.002 0.000 0.270 250 S C 0.119 174.883 174.600 0.274 0.000 1.346 250 S CA -0.529 57.758 58.200 0.145 0.000 1.018 250 S CB 0.262 63.517 63.200 0.092 0.000 0.899 250 S HN 0.206 nan 8.310 nan 0.000 0.542 251 F N -2.578 117.352 119.950 -0.033 0.000 2.711 251 F HA 0.841 5.369 4.527 0.002 0.000 0.313 251 F C -3.315 172.024 175.800 -0.769 0.000 1.141 251 F CA -2.762 55.081 58.000 -0.262 0.000 0.941 251 F CB 0.692 39.608 39.000 -0.141 0.000 1.349 251 F HN 0.368 nan 8.300 nan 0.000 0.464 252 P HA 0.387 nan 4.420 nan 0.000 0.286 252 P C -0.173 176.996 177.300 -0.219 0.000 1.261 252 P CA -0.371 62.277 63.100 -0.752 0.000 0.821 252 P CB 2.312 33.669 31.700 -0.573 0.000 1.013 253 L N 0.959 122.039 121.223 -0.238 0.000 2.286 253 L HA 0.117 4.458 4.340 0.002 0.000 0.203 253 L C 0.978 177.771 176.870 -0.129 0.000 1.068 253 L CA 1.049 55.837 54.840 -0.086 0.000 0.811 253 L CB -0.210 41.809 42.059 -0.068 0.000 0.989 253 L HN 0.559 nan 8.230 nan 0.000 0.467 254 N N -2.478 116.080 118.700 -0.237 0.000 3.588 254 N HA -0.041 4.700 4.740 0.002 0.000 0.340 254 N C -0.085 175.222 175.510 -0.339 0.000 1.609 254 N CA -0.578 52.307 53.050 -0.276 0.000 0.811 254 N CB -0.141 38.143 38.487 -0.340 0.000 2.184 254 N HN -0.101 nan 8.380 nan 0.000 0.577 255 Q N -0.720 118.797 119.800 -0.471 0.000 2.444 255 Q HA 0.058 4.400 4.340 0.002 0.000 0.206 255 Q C -0.162 175.497 176.000 -0.567 0.000 0.948 255 Q CA 0.945 56.447 55.803 -0.501 0.000 0.946 255 Q CB -0.284 28.126 28.738 -0.546 0.000 1.027 255 Q HN 0.774 nan 8.270 nan 0.000 0.513 256 Y N -0.675 119.385 120.300 -0.400 0.000 2.483 256 Y HA 0.391 4.943 4.550 0.003 0.000 0.258 256 Y C 0.569 176.276 175.900 -0.322 0.000 1.083 256 Y CA -0.334 57.520 58.100 -0.409 0.000 1.283 256 Y CB 1.723 39.717 38.460 -0.777 0.000 1.178 256 Y HN -0.020 nan 8.280 nan 0.000 0.515 257 V N -0.018 119.761 119.914 -0.225 0.000 2.851 257 V HA 0.807 4.929 4.120 0.002 0.000 0.307 257 V C -0.963 175.010 176.094 -0.202 0.000 1.129 257 V CA -0.576 61.619 62.300 -0.174 0.000 0.932 257 V CB 1.857 33.548 31.823 -0.220 0.000 1.024 257 V HN 0.101 nan 8.190 nan 0.000 0.426 258 G N 6.745 115.474 108.800 -0.118 0.000 2.737 258 G HA2 0.739 4.700 3.960 0.002 0.000 0.290 258 G HA3 0.739 4.700 3.960 0.002 0.000 0.290 258 G C -3.320 171.475 174.900 -0.176 0.000 1.482 258 G CA -1.239 43.659 45.100 -0.337 0.000 1.017 258 G HN 0.564 nan 8.290 nan 0.000 0.529 259 P HA 0.364 nan 4.420 nan 0.000 0.280 259 P C 0.532 177.635 177.300 -0.328 0.000 1.272 259 P CA -0.267 62.719 63.100 -0.191 0.000 0.819 259 P CB 1.417 33.035 31.700 -0.136 0.000 1.122 260 T N -2.463 111.974 114.554 -0.195 0.000 2.849 260 T HA 0.247 4.598 4.350 0.002 0.000 0.284 260 T C 0.089 174.636 174.700 -0.254 0.000 1.004 260 T CA -0.625 61.337 62.100 -0.230 0.000 1.021 260 T CB 0.376 69.094 68.868 -0.250 0.000 1.013 260 T HN 0.356 nan 8.240 nan 0.000 0.527 261 K N 0.805 121.121 120.400 -0.139 0.000 2.300 261 K HA 0.226 4.547 4.320 0.002 0.000 0.264 261 K C 0.391 176.907 176.600 -0.140 0.000 1.083 261 K CA -0.566 55.731 56.287 0.016 0.000 0.958 261 K CB -0.067 32.528 32.500 0.159 0.000 1.318 261 K HN 0.761 nan 8.250 nan 0.000 0.448 262 H N 0.102 119.202 119.070 0.050 0.000 2.387 262 H HA -0.167 4.390 4.556 0.002 0.000 0.299 262 H C 1.902 177.232 175.328 0.004 0.000 1.099 262 H CA 2.216 58.290 56.048 0.043 0.000 1.315 262 H CB 0.282 30.165 29.762 0.201 0.000 1.380 262 H HN 0.633 nan 8.280 nan 0.000 0.513 263 S N 0.228 116.016 115.700 0.146 0.000 2.515 263 S HA 0.000 4.472 4.470 0.002 0.000 0.231 263 S C 2.339 176.946 174.600 0.011 0.000 0.987 263 S CA 0.356 58.615 58.200 0.098 0.000 0.936 263 S CB -0.273 62.984 63.200 0.094 0.000 0.766 263 S HN 0.509 nan 8.310 nan 0.000 0.528 264 A N 2.561 125.341 122.820 -0.067 0.000 1.869 264 A HA -0.107 4.214 4.320 0.002 0.000 0.218 264 A C 2.180 179.720 177.584 -0.074 0.000 1.203 264 A CA 1.910 53.899 52.037 -0.081 0.000 0.638 264 A CB -1.136 17.790 19.000 -0.124 0.000 0.831 264 A HN 0.565 nan 8.150 nan 0.000 0.450 265 L N -0.409 120.733 121.223 -0.135 0.000 2.127 265 L HA -0.128 4.213 4.340 0.002 0.000 0.211 265 L C 2.420 179.310 176.870 0.034 0.000 1.089 265 L CA 2.334 57.147 54.840 -0.045 0.000 0.757 265 L CB -0.613 41.434 42.059 -0.019 0.000 0.899 265 L HN 0.479 nan 8.230 nan 0.000 0.434 266 R N -1.061 119.473 120.500 0.057 0.000 2.066 266 R HA -0.007 4.334 4.340 0.002 0.000 0.232 266 R C 0.702 177.028 176.300 0.043 0.000 1.131 266 R CA 0.899 57.043 56.100 0.073 0.000 0.955 266 R CB -0.038 30.319 30.300 0.096 0.000 0.851 266 R HN 0.325 nan 8.270 nan 0.000 0.432 267 L N 0.000 121.239 121.223 0.027 0.000 2.949 267 L HA 0.000 4.341 4.340 0.002 0.000 0.249 267 L CA 0.000 54.850 54.840 0.017 0.000 0.813 267 L CB 0.000 42.067 42.059 0.013 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502