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 1kzj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIGD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.637 176.600 0.061 0.000 0.988 2 K CA 0.000 56.324 56.287 0.062 0.000 0.838 2 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3 Q N 0.092 119.927 119.800 0.059 0.000 2.124 3 Q HA -0.105 4.245 4.340 0.016 0.000 0.202 3 Q C 1.642 177.699 176.000 0.094 0.000 0.977 3 Q CA 2.153 57.968 55.803 0.020 0.000 0.850 3 Q CB -0.359 28.285 28.738 -0.157 0.000 0.901 3 Q HN 0.436 nan 8.270 nan 0.000 0.429 4 Y N 0.646 120.975 120.300 0.048 0.000 2.163 4 Y HA -0.163 4.397 4.550 0.017 0.000 0.288 4 Y C 1.641 177.518 175.900 -0.039 0.000 1.136 4 Y CA 1.382 59.477 58.100 -0.008 0.000 1.147 4 Y CB -0.096 38.356 38.460 -0.014 0.000 0.987 4 Y HN 0.025 nan 8.280 nan 0.000 0.509 5 L N 0.011 121.283 121.223 0.082 0.000 2.083 5 L HA -0.208 4.142 4.340 0.016 0.000 0.209 5 L C 2.266 179.084 176.870 -0.088 0.000 1.083 5 L CA 1.719 56.552 54.840 -0.012 0.000 0.752 5 L CB -0.572 41.526 42.059 0.066 0.000 0.899 5 L HN 0.302 nan 8.230 nan 0.000 0.433 6 E N -0.009 120.160 120.200 -0.052 0.000 2.150 6 E HA -0.228 4.132 4.350 0.016 0.000 0.193 6 E C 2.084 178.619 176.600 -0.108 0.000 0.985 6 E CA 0.852 57.220 56.400 -0.052 0.000 0.814 6 E CB -0.089 29.604 29.700 -0.011 0.000 0.752 6 E HN 0.283 nan 8.360 nan 0.000 0.466 7 L N 0.545 121.655 121.223 -0.188 0.000 2.109 7 L HA -0.103 4.247 4.340 0.016 0.000 0.207 7 L C 2.046 178.715 176.870 -0.336 0.000 1.086 7 L CA 1.544 56.181 54.840 -0.338 0.000 0.760 7 L CB -0.235 41.554 42.059 -0.449 0.000 0.910 7 L HN 0.092 nan 8.230 nan 0.000 0.437 8 M N -1.051 118.335 119.600 -0.357 0.000 2.067 8 M HA -0.240 4.250 4.480 0.016 0.000 0.260 8 M C 2.367 178.556 176.300 -0.185 0.000 1.069 8 M CA 2.090 57.217 55.300 -0.288 0.000 1.117 8 M CB -0.486 31.945 32.600 -0.281 0.000 1.334 8 M HN 0.318 nan 8.290 nan 0.000 0.407 9 Q N 0.825 120.538 119.800 -0.145 0.000 2.124 9 Q HA -0.150 4.200 4.340 0.016 0.000 0.202 9 Q C 1.855 177.809 176.000 -0.077 0.000 0.977 9 Q CA 1.695 57.443 55.803 -0.093 0.000 0.850 9 Q CB -0.153 28.551 28.738 -0.056 0.000 0.901 9 Q HN 0.324 nan 8.270 nan 0.000 0.429 10 K N -0.854 119.490 120.400 -0.094 0.000 2.026 10 K HA -0.131 4.199 4.320 0.016 0.000 0.208 10 K C 1.792 178.351 176.600 -0.069 0.000 1.048 10 K CA 1.567 57.812 56.287 -0.070 0.000 0.929 10 K CB -0.050 32.401 32.500 -0.082 0.000 0.713 10 K HN 0.163 nan 8.250 nan 0.000 0.439 11 V N 1.901 121.752 119.914 -0.105 0.000 2.295 11 V HA -0.262 3.868 4.120 0.016 0.000 0.246 11 V C 2.378 178.447 176.094 -0.041 0.000 1.049 11 V CA 1.574 63.830 62.300 -0.073 0.000 1.024 11 V CB -0.434 31.332 31.823 -0.094 0.000 0.648 11 V HN 0.328 nan 8.190 nan 0.000 0.447 12 L N -0.016 121.175 121.223 -0.053 0.000 2.042 12 L HA -0.218 4.132 4.340 0.016 0.000 0.210 12 L C 2.428 179.299 176.870 0.002 0.000 1.076 12 L CA 1.727 56.552 54.840 -0.025 0.000 0.749 12 L CB -0.737 41.292 42.059 -0.050 0.000 0.893 12 L HN 0.399 nan 8.230 nan 0.000 0.432 13 D N 0.012 120.409 120.400 -0.006 0.000 2.091 13 D HA -0.141 4.509 4.640 0.016 0.000 0.199 13 D C 1.306 177.612 176.300 0.010 0.000 0.980 13 D CA 1.400 55.404 54.000 0.007 0.000 0.831 13 D CB -0.019 40.783 40.800 0.003 0.000 0.987 13 D HN 0.575 nan 8.370 nan 0.000 0.460 14 E N 0.428 120.632 120.200 0.007 0.000 2.869 14 E HA 0.419 4.779 4.350 0.016 0.000 0.207 14 E C 0.545 177.157 176.600 0.019 0.000 0.986 14 E CA -0.497 55.912 56.400 0.015 0.000 1.131 14 E CB 0.565 30.276 29.700 0.018 0.000 1.098 14 E HN -0.044 nan 8.360 nan 0.000 0.459 15 G N 0.438 109.246 108.800 0.015 0.000 2.476 15 G HA2 0.385 4.355 3.960 0.016 0.000 0.286 15 G HA3 0.385 4.355 3.960 0.016 0.000 0.286 15 G C -0.591 174.322 174.900 0.023 0.000 1.177 15 G CA -0.209 44.903 45.100 0.020 0.000 0.870 15 G HN 0.052 nan 8.290 nan 0.000 0.528 16 T N 1.199 115.769 114.554 0.026 0.000 2.829 16 T HA 0.312 4.672 4.350 0.016 0.000 0.280 16 T C 0.003 174.711 174.700 0.014 0.000 0.999 16 T CA -0.345 61.767 62.100 0.020 0.000 0.983 16 T CB 1.438 70.318 68.868 0.019 0.000 0.968 16 T HN 0.487 nan 8.240 nan 0.000 0.446 17 Q N 2.478 122.285 119.800 0.012 0.000 2.289 17 Q HA 0.275 4.625 4.340 0.016 0.000 0.273 17 Q C -0.379 175.622 176.000 0.001 0.000 1.029 17 Q CA 0.480 56.288 55.803 0.009 0.000 0.896 17 Q CB 0.763 29.508 28.738 0.012 0.000 1.182 17 Q HN 0.355 nan 8.270 nan 0.000 0.385 18 K N 2.293 122.689 120.400 -0.007 0.000 2.501 18 K HA 0.286 4.616 4.320 0.016 0.000 0.252 18 K C -0.876 175.712 176.600 -0.019 0.000 0.934 18 K CA -0.706 55.571 56.287 -0.016 0.000 0.797 18 K CB 1.445 33.929 32.500 -0.026 0.000 1.270 18 K HN 0.496 nan 8.250 nan 0.000 0.431 19 N N 2.012 120.706 118.700 -0.009 0.000 2.354 19 N HA 0.129 4.879 4.740 0.016 0.000 0.246 19 N C -0.860 174.647 175.510 -0.006 0.000 1.285 19 N CA 0.306 53.357 53.050 0.002 0.000 0.925 19 N CB 0.654 39.145 38.487 0.007 0.000 1.174 19 N HN 0.724 nan 8.380 nan 0.000 0.478 20 D N -1.961 118.449 120.400 0.016 0.000 2.643 20 D HA 0.126 4.776 4.640 0.016 0.000 0.283 20 D C 0.582 176.911 176.300 0.049 0.000 1.242 20 D CA -0.600 53.410 54.000 0.017 0.000 0.863 20 D CB 1.423 42.222 40.800 -0.002 0.000 1.382 20 D HN 0.397 nan 8.370 nan 0.000 0.444 21 R N -0.319 120.216 120.500 0.058 0.000 2.133 21 R HA -0.224 4.126 4.340 0.016 0.000 0.245 21 R C 1.973 178.325 176.300 0.087 0.000 1.137 21 R CA 3.254 59.400 56.100 0.076 0.000 0.947 21 R CB -0.919 29.438 30.300 0.095 0.000 0.865 21 R HN 0.701 nan 8.270 nan 0.000 0.437 22 T N -3.317 111.303 114.554 0.111 0.000 2.881 22 T HA 0.024 4.384 4.350 0.016 0.000 0.270 22 T C 1.458 176.194 174.700 0.060 0.000 1.068 22 T CA 1.252 63.408 62.100 0.092 0.000 1.131 22 T CB -0.243 68.670 68.868 0.076 0.000 0.871 22 T HN 0.590 nan 8.240 nan 0.000 0.479 23 G N -0.103 108.737 108.800 0.066 0.000 2.132 23 G HA2 -0.261 3.708 3.960 0.016 0.000 0.234 23 G HA3 -0.261 3.708 3.960 0.016 0.000 0.234 23 G C 0.744 175.671 174.900 0.045 0.000 0.989 23 G CA 0.570 45.698 45.100 0.047 0.000 0.676 23 G HN 0.569 nan 8.290 nan 0.000 0.522 24 T N -0.075 114.520 114.554 0.069 0.000 3.035 24 T HA 0.460 4.820 4.350 0.016 0.000 0.259 24 T C 1.525 176.290 174.700 0.108 0.000 1.078 24 T CA 1.628 63.765 62.100 0.062 0.000 1.132 24 T CB 0.104 68.966 68.868 -0.010 0.000 0.900 24 T HN 2.177 nan 8.240 nan 0.000 0.480 25 G N 1.744 110.622 108.800 0.131 0.000 2.895 25 G HA2 0.098 4.068 3.960 0.016 0.000 0.686 25 G HA3 0.098 4.068 3.960 0.016 0.000 0.686 25 G C -0.205 174.748 174.900 0.088 0.000 1.108 25 G CA -0.511 44.639 45.100 0.082 0.000 0.761 25 G HN 0.730 nan 8.290 nan 0.000 0.611 26 T N -1.508 113.038 114.554 -0.013 0.000 2.838 26 T HA 0.806 5.166 4.350 0.016 0.000 0.292 26 T C -1.038 173.644 174.700 -0.031 0.000 1.113 26 T CA -0.805 61.242 62.100 -0.088 0.000 1.008 26 T CB 2.259 70.968 68.868 -0.265 0.000 1.259 26 T HN 1.850 nan 8.240 nan 0.000 0.520 27 L N 2.464 123.678 121.223 -0.015 0.000 2.372 27 L HA 0.764 5.114 4.340 0.016 0.000 0.274 27 L C -0.406 176.477 176.870 0.023 0.000 0.988 27 L CA 0.003 54.849 54.840 0.009 0.000 0.833 27 L CB 1.399 43.468 42.059 0.018 0.000 1.236 27 L HN 1.149 nan 8.230 nan 0.000 0.410 28 S N 5.373 121.094 115.700 0.035 0.000 2.595 28 S HA 0.875 5.355 4.470 0.016 0.000 0.281 28 S C -0.514 174.130 174.600 0.072 0.000 1.117 28 S CA -0.806 57.435 58.200 0.069 0.000 0.873 28 S CB 1.675 64.945 63.200 0.116 0.000 1.108 28 S HN 0.708 nan 8.310 nan 0.000 0.477 29 I N -0.992 119.631 120.570 0.089 0.000 2.846 29 I HA 0.808 4.988 4.170 0.016 0.000 0.307 29 I C -1.523 174.713 176.117 0.198 0.000 1.053 29 I CA -1.153 60.212 61.300 0.109 0.000 1.050 29 I CB 1.824 39.859 38.000 0.057 0.000 1.239 29 I HN 0.636 nan 8.210 nan 0.000 0.439 30 F N 3.501 123.469 119.950 0.029 0.000 2.444 30 F HA 0.771 5.307 4.527 0.016 0.000 0.342 30 F C 0.366 176.183 175.800 0.028 0.000 1.121 30 F CA -0.270 57.746 58.000 0.028 0.000 0.997 30 F CB 1.170 40.183 39.000 0.021 0.000 1.130 30 F HN 0.957 nan 8.300 nan 0.000 0.454 31 G N 4.114 112.575 108.800 -0.565 0.000 3.399 31 G HA2 0.095 4.065 3.960 0.016 0.000 0.685 31 G HA3 0.095 4.065 3.960 0.016 0.000 0.685 31 G C -1.571 173.248 174.900 -0.134 0.000 0.952 31 G CA -0.109 44.688 45.100 -0.505 0.000 0.793 31 G HN 1.411 nan 8.290 nan 0.000 0.492 32 H N 0.744 119.673 119.070 -0.235 0.000 3.037 32 H HA 0.777 5.343 4.556 0.016 0.000 0.336 32 H C -0.840 174.429 175.328 -0.098 0.000 1.323 32 H CA -0.283 55.711 56.048 -0.090 0.000 1.159 32 H CB 1.926 31.721 29.762 0.055 0.000 1.882 32 H HN 0.799 nan 8.280 nan 0.000 0.535 33 Q N 3.467 122.836 119.800 -0.718 0.000 2.320 33 Q HA 0.532 4.882 4.340 0.016 0.000 0.272 33 Q C -1.714 174.064 176.000 -0.370 0.000 1.023 33 Q CA -0.916 54.661 55.803 -0.376 0.000 0.855 33 Q CB 2.034 30.585 28.738 -0.311 0.000 1.367 33 Q HN 0.738 nan 8.270 nan 0.000 0.406 34 M N 0.960 120.510 119.600 -0.084 0.000 2.569 34 M HA 0.677 5.167 4.480 0.016 0.000 0.279 34 M C -1.674 174.471 176.300 -0.258 0.000 1.253 34 M CA -1.036 54.162 55.300 -0.170 0.000 0.867 34 M CB 2.748 35.298 32.600 -0.083 0.000 1.727 34 M HN 0.555 nan 8.290 nan 0.000 0.467 35 R N 1.062 121.280 120.500 -0.470 0.000 2.750 35 R HA 0.810 5.160 4.340 0.016 0.000 0.281 35 R C -2.255 173.649 176.300 -0.659 0.000 0.972 35 R CA -0.447 55.416 56.100 -0.395 0.000 0.912 35 R CB 1.937 32.101 30.300 -0.227 0.000 1.187 35 R HN 0.755 nan 8.270 nan 0.000 0.464 36 F N 2.290 122.242 119.950 0.005 0.000 2.539 36 F HA 0.293 4.831 4.527 0.017 0.000 0.328 36 F C 0.133 175.962 175.800 0.047 0.000 1.148 36 F CA -1.023 57.002 58.000 0.042 0.000 0.940 36 F CB 1.609 40.663 39.000 0.090 0.000 1.194 36 F HN 0.349 nan 8.300 nan 0.000 0.438 37 N N 4.575 123.363 118.700 0.148 0.000 2.415 37 N HA 0.127 4.877 4.740 0.016 0.000 0.250 37 N C 0.964 176.554 175.510 0.133 0.000 1.127 37 N CA 0.135 53.252 53.050 0.112 0.000 0.945 37 N CB 0.660 39.185 38.487 0.064 0.000 1.196 37 N HN 0.792 nan 8.380 nan 0.000 0.499 38 L N 2.256 123.557 121.223 0.131 0.000 2.351 38 L HA -0.195 4.155 4.340 0.016 0.000 0.220 38 L C 2.011 178.958 176.870 0.129 0.000 1.127 38 L CA 1.009 55.916 54.840 0.111 0.000 0.786 38 L CB -0.199 41.869 42.059 0.016 0.000 0.914 38 L HN 0.610 nan 8.230 nan 0.000 0.443 39 Q N -0.298 119.564 119.800 0.103 0.000 2.472 39 Q HA -0.126 4.223 4.340 0.016 0.000 0.208 39 Q C 0.887 176.948 176.000 0.102 0.000 0.958 39 Q CA 0.604 56.468 55.803 0.103 0.000 0.932 39 Q CB 0.296 29.081 28.738 0.078 0.000 1.007 39 Q HN 0.459 nan 8.270 nan 0.000 0.508 40 D N -0.548 119.913 120.400 0.103 0.000 2.339 40 D HA 0.180 4.830 4.640 0.016 0.000 0.217 40 D C 0.315 176.678 176.300 0.106 0.000 1.050 40 D CA 0.814 54.869 54.000 0.093 0.000 0.856 40 D CB 0.925 41.775 40.800 0.082 0.000 0.922 40 D HN 0.301 nan 8.370 nan 0.000 0.518 41 G N 0.715 109.594 108.800 0.132 0.000 2.348 41 G HA2 -0.066 3.904 3.960 0.016 0.000 0.606 41 G HA3 -0.066 3.904 3.960 0.016 0.000 0.606 41 G C -1.252 173.743 174.900 0.158 0.000 1.466 41 G CA -1.187 44.000 45.100 0.145 0.000 0.950 41 G HN 0.021 nan 8.290 nan 0.000 0.657 42 F N 3.733 123.702 119.950 0.031 0.000 2.541 42 F HA 0.470 5.007 4.527 0.017 0.000 0.378 42 F C -1.023 174.742 175.800 -0.059 0.000 1.068 42 F CA -1.568 56.420 58.000 -0.019 0.000 1.199 42 F CB 1.050 39.967 39.000 -0.138 0.000 1.091 42 F HN 0.228 nan 8.300 nan 0.000 0.555 43 P HA 0.017 nan 4.420 nan 0.000 0.244 43 P C -0.889 176.116 177.300 -0.492 0.000 1.723 43 P CA 0.068 62.881 63.100 -0.479 0.000 1.110 43 P CB 0.181 31.501 31.700 -0.634 0.000 1.972 44 L N 4.522 125.614 121.223 -0.219 0.000 2.295 44 L HA 0.225 4.574 4.340 0.016 0.000 0.281 44 L C -0.095 176.717 176.870 -0.097 0.000 1.018 44 L CA -0.842 53.889 54.840 -0.182 0.000 0.841 44 L CB 1.483 43.429 42.059 -0.189 0.000 1.218 44 L HN -0.107 nan 8.230 nan 0.000 0.424 45 V N 4.227 124.029 119.914 -0.187 0.000 2.780 45 V HA -0.109 4.021 4.120 0.016 0.000 0.301 45 V C 1.601 177.715 176.094 0.032 0.000 1.168 45 V CA 1.591 63.783 62.300 -0.180 0.000 1.305 45 V CB 0.402 31.973 31.823 -0.421 0.000 0.858 45 V HN 0.998 nan 8.190 nan 0.000 0.502 46 T N -0.844 113.710 114.554 0.001 0.000 2.971 46 T HA -0.041 4.319 4.350 0.016 0.000 0.252 46 T C 1.352 175.954 174.700 -0.162 0.000 1.022 46 T CA 0.480 62.575 62.100 -0.009 0.000 0.980 46 T CB -0.088 68.769 68.868 -0.019 0.000 1.044 46 T HN 0.782 nan 8.240 nan 0.000 0.501 47 T N 0.917 115.356 114.554 -0.191 0.000 3.308 47 T HA 0.182 4.542 4.350 0.016 0.000 0.255 47 T C 0.298 174.965 174.700 -0.055 0.000 1.162 47 T CA -0.090 61.861 62.100 -0.248 0.000 1.031 47 T CB -0.868 67.928 68.868 -0.121 0.000 0.973 47 T HN 0.844 nan 8.240 nan 0.000 0.544 48 K N -0.292 120.093 120.400 -0.024 0.000 2.622 48 K HA 0.249 4.578 4.320 0.016 0.000 0.263 48 K C -1.172 175.450 176.600 0.037 0.000 0.947 48 K CA -0.961 55.349 56.287 0.038 0.000 0.885 48 K CB 1.171 33.691 32.500 0.032 0.000 1.362 48 K HN 0.051 nan 8.250 nan 0.000 0.413 49 R N 2.416 122.949 120.500 0.055 0.000 2.570 49 R HA 0.222 4.572 4.340 0.016 0.000 0.277 49 R C -1.136 175.249 176.300 0.143 0.000 1.039 49 R CA 0.132 56.289 56.100 0.094 0.000 1.065 49 R CB 0.336 30.678 30.300 0.070 0.000 0.964 49 R HN 0.677 nan 8.270 nan 0.000 0.428 50 C N 3.168 122.615 119.300 0.244 0.000 2.563 50 C HA 0.275 4.745 4.460 0.016 0.000 0.314 50 C C -0.595 174.475 174.990 0.133 0.000 1.199 50 C CA -0.792 58.304 59.018 0.130 0.000 1.564 50 C CB 1.143 28.888 27.740 0.009 0.000 2.173 50 C HN 0.861 nan 8.230 nan 0.000 0.485 51 H N 2.500 121.568 119.070 -0.003 0.000 2.908 51 H HA 0.231 4.797 4.556 0.016 0.000 0.269 51 H C 0.991 176.232 175.328 -0.144 0.000 1.303 51 H CA -0.277 55.752 56.048 -0.031 0.000 1.341 51 H CB 0.226 29.997 29.762 0.015 0.000 1.519 51 H HN 0.666 nan 8.280 nan 0.000 0.505 52 L N 3.216 124.212 121.223 -0.377 0.000 2.261 52 L HA -0.163 4.186 4.340 0.016 0.000 0.216 52 L C 2.112 178.710 176.870 -0.453 0.000 1.114 52 L CA 1.375 55.952 54.840 -0.438 0.000 0.777 52 L CB -0.283 41.505 42.059 -0.452 0.000 0.910 52 L HN 0.537 nan 8.230 nan 0.000 0.440 53 R N -0.026 120.120 120.500 -0.590 0.000 2.070 53 R HA -0.124 4.226 4.340 0.016 0.000 0.233 53 R C 2.289 178.494 176.300 -0.158 0.000 1.137 53 R CA 2.253 58.084 56.100 -0.448 0.000 0.945 53 R CB -0.768 29.139 30.300 -0.655 0.000 0.845 53 R HN 0.222 nan 8.270 nan 0.000 0.430 54 S N 0.085 115.805 115.700 0.034 0.000 2.399 54 S HA -0.029 4.451 4.470 0.016 0.000 0.231 54 S C 1.841 176.461 174.600 0.033 0.000 1.022 54 S CA 1.331 59.645 58.200 0.190 0.000 0.983 54 S CB -0.266 63.174 63.200 0.399 0.000 0.803 54 S HN 0.315 nan 8.310 nan 0.000 0.480 55 I N 1.069 121.414 120.570 -0.376 0.000 2.252 55 I HA -0.156 4.024 4.170 0.016 0.000 0.245 55 I C 1.974 177.902 176.117 -0.315 0.000 1.102 55 I CA 1.094 62.032 61.300 -0.604 0.000 1.385 55 I CB -0.371 37.149 38.000 -0.800 0.000 1.064 55 I HN 0.251 nan 8.210 nan 0.000 0.414 56 I N 0.092 120.476 120.570 -0.311 0.000 2.179 56 I HA -0.327 3.853 4.170 0.016 0.000 0.242 56 I C 2.658 178.705 176.117 -0.117 0.000 1.088 56 I CA 1.368 62.507 61.300 -0.268 0.000 1.357 56 I CB -0.721 37.127 38.000 -0.252 0.000 1.051 56 I HN 0.308 nan 8.210 nan 0.000 0.409 57 H N 0.345 119.423 119.070 0.015 0.000 2.387 57 H HA -0.203 4.363 4.556 0.016 0.000 0.299 57 H C 2.111 177.517 175.328 0.130 0.000 1.099 57 H CA 1.696 57.817 56.048 0.122 0.000 1.315 57 H CB -0.234 29.516 29.762 -0.019 0.000 1.380 57 H HN 0.473 nan 8.280 nan 0.000 0.513 58 E N 0.418 120.667 120.200 0.082 0.000 2.106 58 E HA -0.138 4.222 4.350 0.016 0.000 0.192 58 E C 2.203 178.425 176.600 -0.629 0.000 0.984 58 E CA 0.535 56.846 56.400 -0.149 0.000 0.806 58 E CB 0.030 29.698 29.700 -0.053 0.000 0.750 58 E HN 0.167 nan 8.360 nan 0.000 0.458 59 L N 0.534 121.558 121.223 -0.332 0.000 2.044 59 L HA -0.111 4.239 4.340 0.016 0.000 0.205 59 L C 2.124 178.994 176.870 -0.001 0.000 1.075 59 L CA 1.324 56.052 54.840 -0.188 0.000 0.747 59 L CB -0.533 41.476 42.059 -0.084 0.000 0.903 59 L HN 0.181 nan 8.230 nan 0.000 0.435 60 L N -1.320 119.957 121.223 0.091 0.000 2.127 60 L HA -0.214 4.136 4.340 0.016 0.000 0.211 60 L C 2.175 179.111 176.870 0.109 0.000 1.089 60 L CA 1.660 56.609 54.840 0.182 0.000 0.757 60 L CB -1.241 40.980 42.059 0.271 0.000 0.899 60 L HN 0.578 nan 8.230 nan 0.000 0.434 61 W N -0.521 120.678 121.300 -0.169 0.000 2.363 61 W HA -0.217 4.449 4.660 0.009 0.000 0.296 61 W C 2.160 178.615 176.519 -0.107 0.000 1.212 61 W CA 1.161 58.339 57.345 -0.279 0.000 1.260 61 W CB -0.341 29.037 29.460 -0.138 0.000 1.131 61 W HN 0.093 nan 8.180 nan 0.000 0.530 62 F N 0.326 120.183 119.950 -0.154 0.000 2.128 62 F HA -0.085 4.451 4.527 0.015 0.000 0.295 62 F C 2.255 177.991 175.800 -0.106 0.000 1.100 62 F CA 1.131 58.869 58.000 -0.437 0.000 1.260 62 F CB -1.546 36.971 39.000 -0.804 0.000 1.009 62 F HN -0.243 nan 8.300 nan 0.000 0.476 63 L N -0.232 121.204 121.223 0.354 0.000 2.447 63 L HA -0.175 4.175 4.340 0.016 0.000 0.225 63 L C 1.716 178.784 176.870 0.330 0.000 1.148 63 L CA 0.784 55.932 54.840 0.515 0.000 0.808 63 L CB -0.546 41.836 42.059 0.539 0.000 0.928 63 L HN 0.210 nan 8.230 nan 0.000 0.448 64 Q N -0.322 119.541 119.800 0.105 0.000 2.282 64 Q HA 0.173 4.523 4.340 0.016 0.000 0.206 64 Q C 1.481 177.427 176.000 -0.091 0.000 0.878 64 Q CA 0.704 56.486 55.803 -0.035 0.000 0.944 64 Q CB 0.899 29.597 28.738 -0.066 0.000 1.100 64 Q HN 0.471 nan 8.270 nan 0.000 0.509 65 G N 2.055 110.814 108.800 -0.067 0.000 2.179 65 G HA2 -0.243 3.727 3.960 0.016 0.000 0.257 65 G HA3 -0.243 3.727 3.960 0.016 0.000 0.257 65 G C -0.217 174.570 174.900 -0.188 0.000 1.010 65 G CA 0.512 45.554 45.100 -0.096 0.000 0.736 65 G HN 0.312 nan 8.290 nan 0.000 0.513 66 D N -0.054 120.160 120.400 -0.310 0.000 2.264 66 D HA 0.597 5.246 4.640 0.016 0.000 0.249 66 D C 1.464 177.419 176.300 -0.575 0.000 1.070 66 D CA 0.599 54.428 54.000 -0.285 0.000 0.912 66 D CB 1.094 41.845 40.800 -0.082 0.000 1.193 66 D HN 0.360 nan 8.370 nan 0.000 0.427 67 T N -0.106 114.368 114.554 -0.134 0.000 3.399 67 T HA 0.178 4.538 4.350 0.016 0.000 0.305 67 T C 0.035 174.988 174.700 0.421 0.000 0.983 67 T CA -0.746 61.341 62.100 -0.022 0.000 0.967 67 T CB -0.258 68.565 68.868 -0.076 0.000 1.186 67 T HN 0.252 nan 8.240 nan 0.000 0.504 68 N N 2.013 121.035 118.700 0.538 0.000 2.417 68 N HA 0.282 5.032 4.740 0.016 0.000 0.274 68 N C 1.245 176.952 175.510 0.327 0.000 0.987 68 N CA -0.603 52.662 53.050 0.358 0.000 0.912 68 N CB 1.793 40.407 38.487 0.211 0.000 1.177 68 N HN 0.484 nan 8.380 nan 0.000 0.490 69 I N 1.521 122.122 120.570 0.051 0.000 3.010 69 I HA -0.094 4.086 4.170 0.016 0.000 0.271 69 I C 1.662 177.516 176.117 -0.439 0.000 1.293 69 I CA 0.719 61.799 61.300 -0.367 0.000 1.452 69 I CB -0.200 37.521 38.000 -0.466 0.000 1.082 69 I HN 0.381 nan 8.210 nan 0.000 0.484 70 A N 2.197 124.914 122.820 -0.171 0.000 1.884 70 A HA -0.330 4.000 4.320 0.016 0.000 0.219 70 A C 2.336 179.879 177.584 -0.067 0.000 1.197 70 A CA 2.330 54.314 52.037 -0.087 0.000 0.637 70 A CB -1.430 17.594 19.000 0.040 0.000 0.827 70 A HN 0.751 nan 8.150 nan 0.000 0.450 71 Y N 0.460 120.699 120.300 -0.101 0.000 2.207 71 Y HA -0.165 4.392 4.550 0.012 0.000 0.287 71 Y C 1.877 177.642 175.900 -0.226 0.000 1.156 71 Y CA 1.827 59.876 58.100 -0.085 0.000 1.182 71 Y CB -0.296 38.192 38.460 0.047 0.000 0.979 71 Y HN 0.230 nan 8.280 nan 0.000 0.521 72 L N -0.617 120.274 121.223 -0.554 0.000 2.027 72 L HA -0.252 4.098 4.340 0.016 0.000 0.206 72 L C 2.424 179.031 176.870 -0.438 0.000 1.074 72 L CA 1.849 56.285 54.840 -0.673 0.000 0.745 72 L CB -0.827 40.820 42.059 -0.686 0.000 0.898 72 L HN 0.359 nan 8.230 nan 0.000 0.433 73 H N -0.531 118.332 119.070 -0.345 0.000 2.421 73 H HA -0.161 4.405 4.556 0.016 0.000 0.298 73 H C 2.034 177.198 175.328 -0.273 0.000 1.087 73 H CA 0.735 56.630 56.048 -0.255 0.000 1.330 73 H CB 0.225 29.892 29.762 -0.160 0.000 1.388 73 H HN 0.393 nan 8.280 nan 0.000 0.526 74 E N 0.534 120.619 120.200 -0.190 0.000 2.267 74 E HA -0.146 4.214 4.350 0.016 0.000 0.197 74 E C 0.404 176.817 176.600 -0.312 0.000 0.998 74 E CA 0.976 57.250 56.400 -0.210 0.000 0.830 74 E CB 0.088 29.669 29.700 -0.198 0.000 0.751 74 E HN 0.558 nan 8.360 nan 0.000 0.491 75 N N 0.218 118.615 118.700 -0.505 0.000 2.351 75 N HA 0.097 4.847 4.740 0.016 0.000 0.254 75 N C -0.703 174.527 175.510 -0.466 0.000 1.241 75 N CA -0.129 52.542 53.050 -0.631 0.000 0.883 75 N CB 0.811 38.489 38.487 -1.348 0.000 1.202 75 N HN -0.058 nan 8.380 nan 0.000 0.512 76 N N 0.018 118.546 118.700 -0.286 0.000 2.725 76 N HA -0.150 4.600 4.740 0.016 0.000 0.249 76 N C -1.178 174.239 175.510 -0.156 0.000 1.103 76 N CA 0.494 53.427 53.050 -0.194 0.000 0.707 76 N CB -0.934 37.453 38.487 -0.167 0.000 1.043 76 N HN 0.059 nan 8.380 nan 0.000 0.553 77 V N 1.230 121.042 119.914 -0.170 0.000 2.350 77 V HA 0.260 4.389 4.120 0.016 0.000 0.276 77 V C 1.463 177.547 176.094 -0.016 0.000 1.028 77 V CA 0.231 62.470 62.300 -0.101 0.000 0.860 77 V CB 1.462 33.193 31.823 -0.154 0.000 0.990 77 V HN 0.376 nan 8.190 nan 0.000 0.453 78 T N 1.035 115.595 114.554 0.010 0.000 3.145 78 T HA 0.126 4.486 4.350 0.016 0.000 0.255 78 T C 1.417 176.159 174.700 0.071 0.000 1.039 78 T CA 0.220 62.356 62.100 0.061 0.000 0.928 78 T CB -0.375 68.497 68.868 0.006 0.000 1.029 78 T HN 0.642 nan 8.240 nan 0.000 0.554 79 I N -1.337 119.250 120.570 0.029 0.000 2.700 79 I HA 0.210 4.390 4.170 0.016 0.000 0.261 79 I C 1.940 178.181 176.117 0.208 0.000 1.219 79 I CA 1.099 62.431 61.300 0.055 0.000 1.463 79 I CB -0.512 37.421 38.000 -0.112 0.000 1.092 79 I HN 0.265 nan 8.210 nan 0.000 0.452 80 G N 0.278 109.169 108.800 0.152 0.000 3.159 80 G HA2 0.027 3.997 3.960 0.016 0.000 0.232 80 G HA3 0.027 3.997 3.960 0.016 0.000 0.232 80 G C 0.689 175.770 174.900 0.303 0.000 1.116 80 G CA 0.083 45.348 45.100 0.274 0.000 0.767 80 G HN 0.266 nan 8.290 nan 0.000 0.547 81 D N 1.379 121.896 120.400 0.195 0.000 2.133 81 D HA -0.100 4.550 4.640 0.016 0.000 0.195 81 D C 1.905 178.159 176.300 -0.076 0.000 0.997 81 D CA 0.862 54.921 54.000 0.098 0.000 0.840 81 D CB 0.171 41.019 40.800 0.081 0.000 0.947 81 D HN 0.164 nan 8.370 nan 0.000 0.452 82 E N -1.137 118.848 120.200 -0.359 0.000 2.512 82 E HA -0.033 4.327 4.350 0.016 0.000 0.195 82 E C 1.034 177.005 176.600 -1.048 0.000 1.083 82 E CA 0.189 56.033 56.400 -0.926 0.000 0.873 82 E CB -0.066 28.658 29.700 -1.627 0.000 0.897 82 E HN 0.607 nan 8.360 nan 0.000 0.514 83 W N -0.617 120.713 121.300 0.050 0.000 2.340 83 W HA 0.393 5.062 4.660 0.014 0.000 0.250 83 W C 0.677 177.230 176.519 0.058 0.000 0.952 83 W CA -0.508 56.872 57.345 0.058 0.000 1.219 83 W CB 0.036 29.544 29.460 0.080 0.000 0.921 83 W HN -0.121 nan 8.180 nan 0.000 0.603 84 A N 2.435 125.397 122.820 0.236 0.000 2.406 84 A HA 0.281 4.611 4.320 0.016 0.000 0.243 84 A C 0.230 177.873 177.584 0.098 0.000 1.082 84 A CA 0.402 52.536 52.037 0.161 0.000 0.786 84 A CB 0.085 19.153 19.000 0.114 0.000 1.029 84 A HN 0.173 nan 8.150 nan 0.000 0.495 85 D N -0.050 120.400 120.400 0.083 0.000 2.466 85 D HA 0.305 4.955 4.640 0.016 0.000 0.262 85 D C 0.533 176.860 176.300 0.044 0.000 1.177 85 D CA -0.343 53.690 54.000 0.055 0.000 1.035 85 D CB 0.035 40.866 40.800 0.051 0.000 1.105 85 D HN 0.433 nan 8.370 nan 0.000 0.551 86 E N -0.561 119.659 120.200 0.033 0.000 2.233 86 E HA -0.221 4.139 4.350 0.016 0.000 0.199 86 E C 0.661 177.282 176.600 0.035 0.000 1.004 86 E CA 1.562 57.979 56.400 0.029 0.000 0.819 86 E CB -0.647 29.065 29.700 0.021 0.000 0.738 86 E HN 0.544 nan 8.360 nan 0.000 0.478 87 N N -0.433 118.290 118.700 0.038 0.000 2.268 87 N HA 0.166 4.916 4.740 0.016 0.000 0.204 87 N C 0.424 175.962 175.510 0.046 0.000 1.124 87 N CA 0.189 53.263 53.050 0.040 0.000 0.838 87 N CB 0.820 39.330 38.487 0.038 0.000 0.994 87 N HN 0.244 nan 8.380 nan 0.000 0.489 88 G N 1.437 110.264 108.800 0.046 0.000 2.179 88 G HA2 -0.235 3.735 3.960 0.016 0.000 0.257 88 G HA3 -0.235 3.735 3.960 0.016 0.000 0.257 88 G C -0.666 174.280 174.900 0.076 0.000 1.010 88 G CA 0.013 45.133 45.100 0.034 0.000 0.736 88 G HN 0.347 nan 8.290 nan 0.000 0.513 89 D N -0.387 120.065 120.400 0.087 0.000 2.232 89 D HA 0.462 5.111 4.640 0.016 0.000 0.242 89 D C 1.479 177.853 176.300 0.123 0.000 1.093 89 D CA -0.437 53.627 54.000 0.106 0.000 0.845 89 D CB 1.499 42.343 40.800 0.073 0.000 1.124 89 D HN 0.134 nan 8.370 nan 0.000 0.467 90 L N 1.391 122.709 121.223 0.158 0.000 2.515 90 L HA 0.247 4.597 4.340 0.016 0.000 0.223 90 L C 1.287 178.206 176.870 0.081 0.000 1.079 90 L CA 0.252 55.188 54.840 0.160 0.000 0.857 90 L CB 0.150 42.358 42.059 0.248 0.000 1.050 90 L HN 0.642 nan 8.230 nan 0.000 0.476 91 G N 0.428 109.258 108.800 0.050 0.000 2.422 91 G HA2 -0.117 3.852 3.960 0.016 0.000 0.607 91 G HA3 -0.117 3.852 3.960 0.016 0.000 0.607 91 G C -2.755 172.112 174.900 -0.054 0.000 1.270 91 G CA -0.664 44.430 45.100 -0.011 0.000 0.992 91 G HN -0.133 nan 8.290 nan 0.000 0.499 92 P HA 0.373 nan 4.420 nan 0.000 0.230 92 P C 0.804 177.985 177.300 -0.199 0.000 1.791 92 P CA 0.461 63.479 63.100 -0.137 0.000 1.020 92 P CB -0.043 31.568 31.700 -0.148 0.000 1.977 93 V N -0.512 119.280 119.914 -0.202 0.000 3.613 93 V HA 0.229 4.359 4.120 0.016 0.000 0.283 93 V C 1.526 177.420 176.094 -0.333 0.000 1.052 93 V CA -0.471 61.631 62.300 -0.329 0.000 0.937 93 V CB -0.879 30.773 31.823 -0.285 0.000 1.241 93 V HN 0.110 nan 8.190 nan 0.000 0.429 94 Y N 1.378 121.492 120.300 -0.310 0.000 2.044 94 Y HA -0.351 4.208 4.550 0.015 0.000 0.212 94 Y C 2.743 178.253 175.900 -0.649 0.000 1.239 94 Y CA 3.077 60.813 58.100 -0.607 0.000 0.969 94 Y CB -1.934 35.850 38.460 -1.126 0.000 0.768 94 Y HN 0.791 nan 8.280 nan 0.000 0.544 95 G N -0.870 107.661 108.800 -0.448 0.000 2.529 95 G HA2 -0.405 3.565 3.960 0.016 0.000 0.219 95 G HA3 -0.405 3.565 3.960 0.016 0.000 0.219 95 G C 1.622 176.471 174.900 -0.085 0.000 1.177 95 G CA 1.716 46.630 45.100 -0.310 0.000 0.773 95 G HN 0.381 nan 8.290 nan 0.000 0.573 96 K N 0.204 120.541 120.400 -0.106 0.000 2.063 96 K HA -0.107 4.223 4.320 0.016 0.000 0.208 96 K C 2.628 179.277 176.600 0.082 0.000 1.048 96 K CA 1.564 57.834 56.287 -0.030 0.000 0.928 96 K CB -0.236 32.219 32.500 -0.075 0.000 0.713 96 K HN 0.286 nan 8.250 nan 0.000 0.442 97 Q N -1.123 118.742 119.800 0.109 0.000 2.172 97 Q HA -0.118 4.231 4.340 0.016 0.000 0.200 97 Q C 1.975 178.272 176.000 0.495 0.000 0.964 97 Q CA 1.116 57.088 55.803 0.282 0.000 0.855 97 Q CB -0.352 28.534 28.738 0.247 0.000 0.918 97 Q HN 0.410 nan 8.270 nan 0.000 0.444 98 W N 1.275 122.675 121.300 0.166 0.000 2.381 98 W HA -0.053 4.616 4.660 0.016 0.000 0.301 98 W C 2.036 178.665 176.519 0.184 0.000 1.205 98 W CA 0.773 58.239 57.345 0.201 0.000 1.285 98 W CB 0.065 29.646 29.460 0.203 0.000 1.133 98 W HN 0.090 nan 8.180 nan 0.000 0.521 99 R N -1.367 119.357 120.500 0.373 0.000 2.279 99 R HA 0.358 4.708 4.340 0.016 0.000 0.195 99 R C 0.259 176.657 176.300 0.164 0.000 0.905 99 R CA 0.812 57.045 56.100 0.221 0.000 1.044 99 R CB -0.177 30.182 30.300 0.099 0.000 1.056 99 R HN -0.026 nan 8.270 nan 0.000 0.535 100 A N 0.699 123.633 122.820 0.191 0.000 3.409 100 A HA 0.157 4.487 4.320 0.016 0.000 0.282 100 A C -1.225 176.554 177.584 0.325 0.000 1.064 100 A CA -0.659 51.504 52.037 0.210 0.000 0.889 100 A CB -0.055 18.972 19.000 0.044 0.000 1.251 100 A HN 0.296 nan 8.150 nan 0.000 0.538 101 W N 4.342 125.725 121.300 0.138 0.000 2.381 101 W HA 0.288 4.958 4.660 0.015 0.000 0.321 101 W C -2.864 173.707 176.519 0.087 0.000 1.407 101 W CA -1.762 55.641 57.345 0.097 0.000 1.274 101 W CB 0.877 30.374 29.460 0.062 0.000 1.310 101 W HN 0.352 nan 8.180 nan 0.000 0.551 102 P HA 0.048 nan 4.420 nan 0.000 0.287 102 P C 0.019 177.356 177.300 0.062 0.000 1.307 102 P CA 0.146 63.243 63.100 -0.005 0.000 0.777 102 P CB 0.985 32.663 31.700 -0.038 0.000 0.883 103 T N 1.253 115.832 114.554 0.043 0.000 2.913 103 T HA 0.308 4.668 4.350 0.016 0.000 0.287 103 T C -1.082 173.620 174.700 0.004 0.000 1.008 103 T CA -1.805 60.353 62.100 0.096 0.000 1.067 103 T CB 0.393 69.293 68.868 0.053 0.000 0.996 103 T HN 0.240 nan 8.240 nan 0.000 0.513 104 P HA -0.078 nan 4.420 nan 0.000 0.222 104 P C 0.773 178.066 177.300 -0.011 0.000 1.147 104 P CA 1.051 64.153 63.100 0.003 0.000 0.790 104 P CB 0.049 31.761 31.700 0.020 0.000 0.780 105 D N -1.678 118.715 120.400 -0.012 0.000 2.342 105 D HA 0.099 4.749 4.640 0.016 0.000 0.221 105 D C 1.184 177.465 176.300 -0.030 0.000 1.101 105 D CA 0.492 54.483 54.000 -0.015 0.000 0.837 105 D CB -0.061 40.735 40.800 -0.006 0.000 0.938 105 D HN 0.235 nan 8.370 nan 0.000 0.508 106 G N 0.989 109.750 108.800 -0.065 0.000 2.238 106 G HA2 -0.245 3.725 3.960 0.016 0.000 0.217 106 G HA3 -0.245 3.725 3.960 0.016 0.000 0.217 106 G C 0.444 175.260 174.900 -0.140 0.000 0.996 106 G CA -0.358 44.691 45.100 -0.084 0.000 0.632 106 G HN 0.369 nan 8.290 nan 0.000 0.503 107 R N 0.183 120.606 120.500 -0.129 0.000 2.583 107 R HA 0.662 5.012 4.340 0.016 0.000 0.268 107 R C -0.456 175.686 176.300 -0.264 0.000 1.101 107 R CA -0.407 55.632 56.100 -0.100 0.000 1.180 107 R CB 0.453 30.740 30.300 -0.022 0.000 1.128 107 R HN 0.326 nan 8.270 nan 0.000 0.568 108 H N 1.192 120.307 119.070 0.075 0.000 3.013 108 H HA 0.225 4.793 4.556 0.021 0.000 0.326 108 H C -0.612 174.776 175.328 0.100 0.000 0.973 108 H CA -0.621 55.487 56.048 0.100 0.000 1.369 108 H CB 1.171 30.974 29.762 0.069 0.000 1.598 108 H HN 0.234 nan 8.280 nan 0.000 0.518 109 I N 2.889 123.596 120.570 0.229 0.000 2.379 109 I HA -0.019 4.161 4.170 0.016 0.000 0.290 109 I C 0.887 177.103 176.117 0.164 0.000 1.063 109 I CA -0.289 61.094 61.300 0.138 0.000 1.351 109 I CB 0.257 38.271 38.000 0.023 0.000 1.410 109 I HN 0.486 nan 8.210 nan 0.000 0.505 110 D N 6.800 127.274 120.400 0.125 0.000 2.468 110 D HA 0.130 4.779 4.640 0.016 0.000 0.218 110 D C 0.970 177.337 176.300 0.112 0.000 1.155 110 D CA -0.148 53.935 54.000 0.139 0.000 0.924 110 D CB 0.821 41.696 40.800 0.125 0.000 1.029 110 D HN 0.471 nan 8.370 nan 0.000 0.515 111 Q N 2.666 122.528 119.800 0.103 0.000 2.167 111 Q HA -0.097 4.253 4.340 0.016 0.000 0.202 111 Q C 1.683 177.689 176.000 0.011 0.000 0.970 111 Q CA 0.646 56.453 55.803 0.008 0.000 0.855 111 Q CB 0.476 29.181 28.738 -0.055 0.000 0.911 111 Q HN 0.575 nan 8.270 nan 0.000 0.438 112 I N 0.752 121.392 120.570 0.117 0.000 2.226 112 I HA -0.200 3.980 4.170 0.016 0.000 0.245 112 I C 2.117 178.280 176.117 0.077 0.000 1.100 112 I CA 1.484 62.854 61.300 0.116 0.000 1.374 112 I CB -1.455 36.736 38.000 0.318 0.000 1.057 112 I HN 0.172 nan 8.210 nan 0.000 0.413 113 T N 0.572 115.232 114.554 0.176 0.000 2.821 113 T HA -0.121 4.238 4.350 0.016 0.000 0.267 113 T C 1.925 176.644 174.700 0.031 0.000 1.046 113 T CA 1.838 64.013 62.100 0.125 0.000 1.139 113 T CB -0.304 68.681 68.868 0.196 0.000 0.871 113 T HN 0.346 nan 8.240 nan 0.000 0.454 114 T N 1.941 116.505 114.554 0.016 0.000 2.674 114 T HA -0.092 4.268 4.350 0.016 0.000 0.265 114 T C 2.187 176.852 174.700 -0.058 0.000 1.039 114 T CA 1.063 63.147 62.100 -0.026 0.000 1.150 114 T CB -0.636 68.204 68.868 -0.047 0.000 0.864 114 T HN 0.132 nan 8.240 nan 0.000 0.427 115 V N 1.442 121.308 119.914 -0.081 0.000 2.287 115 V HA -0.153 3.977 4.120 0.016 0.000 0.248 115 V C 2.523 178.521 176.094 -0.161 0.000 1.053 115 V CA 1.487 63.714 62.300 -0.120 0.000 1.027 115 V CB -0.709 31.031 31.823 -0.139 0.000 0.646 115 V HN 0.411 nan 8.190 nan 0.000 0.447 116 L N -0.069 121.061 121.223 -0.154 0.000 1.990 116 L HA -0.287 4.063 4.340 0.016 0.000 0.213 116 L C 2.336 179.143 176.870 -0.105 0.000 1.072 116 L CA 2.439 57.188 54.840 -0.153 0.000 0.755 116 L CB -0.743 41.241 42.059 -0.125 0.000 0.889 116 L HN 0.480 nan 8.230 nan 0.000 0.432 117 N N -1.076 117.583 118.700 -0.068 0.000 2.069 117 N HA -0.252 4.498 4.740 0.016 0.000 0.191 117 N C 1.807 177.283 175.510 -0.056 0.000 1.031 117 N CA 1.254 54.275 53.050 -0.049 0.000 0.852 117 N CB -0.096 38.373 38.487 -0.029 0.000 1.018 117 N HN 0.430 nan 8.380 nan 0.000 0.423 118 Q N 0.765 120.526 119.800 -0.065 0.000 2.050 118 Q HA -0.087 4.263 4.340 0.016 0.000 0.202 118 Q C 2.190 178.148 176.000 -0.070 0.000 0.980 118 Q CA 0.967 56.733 55.803 -0.061 0.000 0.840 118 Q CB -0.137 28.566 28.738 -0.059 0.000 0.898 118 Q HN 0.425 nan 8.270 nan 0.000 0.424 119 L N 0.471 121.635 121.223 -0.098 0.000 2.127 119 L HA -0.218 4.132 4.340 0.016 0.000 0.211 119 L C 2.100 178.923 176.870 -0.080 0.000 1.089 119 L CA 1.328 56.105 54.840 -0.104 0.000 0.757 119 L CB -0.203 41.756 42.059 -0.168 0.000 0.899 119 L HN 0.207 nan 8.230 nan 0.000 0.434 120 K N -0.380 119.977 120.400 -0.071 0.000 2.166 120 K HA 0.013 4.343 4.320 0.016 0.000 0.201 120 K C 1.263 177.837 176.600 -0.042 0.000 1.052 120 K CA 1.046 57.301 56.287 -0.053 0.000 0.969 120 K CB 0.111 32.583 32.500 -0.047 0.000 0.761 120 K HN 0.416 nan 8.250 nan 0.000 0.459 121 N N -0.031 118.644 118.700 -0.042 0.000 2.184 121 N HA -0.022 4.728 4.740 0.016 0.000 0.206 121 N C -0.391 175.097 175.510 -0.036 0.000 1.151 121 N CA 0.146 53.176 53.050 -0.034 0.000 0.878 121 N CB 0.778 39.247 38.487 -0.029 0.000 1.014 121 N HN -0.040 nan 8.380 nan 0.000 0.512 122 D N -0.128 120.246 120.400 -0.044 0.000 3.404 122 D HA 0.066 4.716 4.640 0.016 0.000 0.329 122 D C -1.991 174.276 176.300 -0.055 0.000 1.421 122 D CA -1.317 52.656 54.000 -0.045 0.000 0.742 122 D CB 0.486 41.262 40.800 -0.039 0.000 1.290 122 D HN -0.077 nan 8.370 nan 0.000 0.600 123 P HA -0.134 nan 4.420 nan 0.000 0.222 123 P C 0.674 177.907 177.300 -0.112 0.000 1.142 123 P CA 0.858 63.908 63.100 -0.083 0.000 0.788 123 P CB 0.497 32.148 31.700 -0.082 0.000 0.767 124 D N -0.413 119.931 120.400 -0.095 0.000 2.317 124 D HA -0.022 4.627 4.640 0.016 0.000 0.211 124 D C 0.931 177.184 176.300 -0.078 0.000 0.966 124 D CA 0.459 54.396 54.000 -0.106 0.000 0.876 124 D CB -0.283 40.473 40.800 -0.074 0.000 0.927 124 D HN 0.134 nan 8.370 nan 0.000 0.519 125 S N 0.150 115.818 115.700 -0.054 0.000 2.561 125 S HA -0.048 4.432 4.470 0.016 0.000 0.294 125 S C 1.074 175.668 174.600 -0.010 0.000 1.294 125 S CA 0.030 58.212 58.200 -0.030 0.000 1.055 125 S CB 0.552 63.735 63.200 -0.028 0.000 0.819 125 S HN 0.091 nan 8.310 nan 0.000 0.503 126 R N 2.432 122.937 120.500 0.008 0.000 2.393 126 R HA 0.234 4.584 4.340 0.016 0.000 0.244 126 R C 0.860 177.181 176.300 0.035 0.000 0.920 126 R CA 0.113 56.238 56.100 0.040 0.000 1.076 126 R CB 0.249 30.573 30.300 0.040 0.000 1.119 126 R HN 0.521 nan 8.270 nan 0.000 0.524 127 R N 0.567 121.073 120.500 0.011 0.000 2.652 127 R HA 0.281 4.630 4.340 0.016 0.000 0.372 127 R C -0.345 175.938 176.300 -0.029 0.000 1.104 127 R CA -0.131 55.965 56.100 -0.007 0.000 1.072 127 R CB 0.550 30.837 30.300 -0.023 0.000 1.367 127 R HN 0.073 nan 8.270 nan 0.000 0.577 128 I N 2.289 122.860 120.570 0.001 0.000 2.270 128 I HA 0.182 4.362 4.170 0.016 0.000 0.300 128 I C -0.155 175.946 176.117 -0.026 0.000 1.186 128 I CA 0.363 61.669 61.300 0.010 0.000 1.431 128 I CB -0.104 37.949 38.000 0.087 0.000 1.485 128 I HN 0.039 nan 8.210 nan 0.000 0.650 129 I N 4.903 125.374 120.570 -0.164 0.000 2.785 129 I HA 0.514 4.694 4.170 0.016 0.000 0.302 129 I C -0.652 175.135 176.117 -0.550 0.000 1.069 129 I CA -1.021 60.041 61.300 -0.396 0.000 1.045 129 I CB 2.827 40.571 38.000 -0.427 0.000 1.236 129 I HN -0.043 nan 8.210 nan 0.000 0.429 130 V N 3.084 122.448 119.914 -0.917 0.000 2.525 130 V HA 0.413 4.543 4.120 0.016 0.000 0.299 130 V C -0.474 175.165 176.094 -0.758 0.000 1.034 130 V CA -0.448 61.321 62.300 -0.886 0.000 0.863 130 V CB 1.752 32.765 31.823 -1.349 0.000 0.999 130 V HN 0.746 nan 8.190 nan 0.000 0.423 131 S N 3.012 118.502 115.700 -0.350 0.000 2.502 131 S HA 0.737 5.217 4.470 0.016 0.000 0.304 131 S C 0.670 175.507 174.600 0.394 0.000 1.097 131 S CA 0.257 58.439 58.200 -0.030 0.000 1.045 131 S CB 1.885 65.076 63.200 -0.015 0.000 1.019 131 S HN 0.985 nan 8.310 nan 0.000 0.481 132 A N 4.386 127.516 122.820 0.516 0.000 2.303 132 A HA 0.243 4.573 4.320 0.016 0.000 0.217 132 A C 0.544 178.345 177.584 0.362 0.000 1.205 132 A CA -0.397 51.931 52.037 0.486 0.000 0.875 132 A CB 0.010 19.309 19.000 0.497 0.000 0.910 132 A HN 0.855 nan 8.150 nan 0.000 0.501 133 W N 2.292 123.776 121.300 0.307 0.000 1.864 133 W HA 0.228 4.899 4.660 0.018 0.000 0.425 133 W C -0.340 176.333 176.519 0.257 0.000 0.791 133 W CA -0.553 56.926 57.345 0.223 0.000 1.650 133 W CB -0.407 29.201 29.460 0.246 0.000 1.791 133 W HN 0.421 nan 8.180 nan 0.000 0.266 134 N N 2.705 121.289 118.700 -0.193 0.000 2.521 134 N HA 0.079 4.829 4.740 0.016 0.000 0.236 134 N C 0.996 176.227 175.510 -0.465 0.000 1.067 134 N CA -0.271 52.463 53.050 -0.527 0.000 0.939 134 N CB 0.945 38.634 38.487 -1.329 0.000 1.201 134 N HN 0.036 nan 8.380 nan 0.000 0.511 135 V N 3.305 123.083 119.914 -0.227 0.000 2.380 135 V HA -0.219 3.911 4.120 0.016 0.000 0.251 135 V C 2.379 178.354 176.094 -0.199 0.000 1.063 135 V CA 2.206 64.385 62.300 -0.202 0.000 1.055 135 V CB -0.829 31.018 31.823 0.039 0.000 0.657 135 V HN 0.835 nan 8.190 nan 0.000 0.455 136 G N -0.741 107.949 108.800 -0.184 0.000 2.498 136 G HA2 -0.161 3.809 3.960 0.016 0.000 0.219 136 G HA3 -0.161 3.809 3.960 0.016 0.000 0.219 136 G C 1.233 176.004 174.900 -0.214 0.000 1.119 136 G CA 0.692 45.692 45.100 -0.167 0.000 0.766 136 G HN 0.639 nan 8.290 nan 0.000 0.552 137 E N -0.733 119.285 120.200 -0.304 0.000 2.601 137 E HA 0.179 4.539 4.350 0.016 0.000 0.219 137 E C 1.526 177.958 176.600 -0.280 0.000 0.964 137 E CA -0.602 55.633 56.400 -0.276 0.000 1.050 137 E CB 0.353 29.863 29.700 -0.317 0.000 1.068 137 E HN 0.105 nan 8.360 nan 0.000 0.496 138 L N 2.977 124.001 121.223 -0.332 0.000 1.978 138 L HA -0.267 4.083 4.340 0.016 0.000 0.218 138 L C 2.075 178.816 176.870 -0.214 0.000 1.075 138 L CA 2.260 56.888 54.840 -0.353 0.000 0.767 138 L CB -0.803 41.025 42.059 -0.386 0.000 0.890 138 L HN 0.309 nan 8.230 nan 0.000 0.434 139 D N -1.242 119.067 120.400 -0.151 0.000 2.311 139 D HA -0.246 4.404 4.640 0.016 0.000 0.212 139 D C 1.735 177.987 176.300 -0.080 0.000 0.972 139 D CA 1.142 55.087 54.000 -0.091 0.000 0.887 139 D CB -0.208 40.551 40.800 -0.067 0.000 0.915 139 D HN 0.395 nan 8.370 nan 0.000 0.497 140 K N -0.681 119.655 120.400 -0.106 0.000 2.314 140 K HA 0.161 4.490 4.320 0.016 0.000 0.198 140 K C 1.004 177.557 176.600 -0.079 0.000 1.045 140 K CA -0.059 56.178 56.287 -0.084 0.000 0.988 140 K CB 0.238 32.683 32.500 -0.092 0.000 0.783 140 K HN 0.129 nan 8.250 nan 0.000 0.484 141 M N 0.311 119.841 119.600 -0.115 0.000 2.238 141 M HA 0.059 4.549 4.480 0.016 0.000 0.347 141 M C 1.100 177.375 176.300 -0.042 0.000 1.173 141 M CA -0.156 55.082 55.300 -0.105 0.000 1.147 141 M CB 1.202 33.690 32.600 -0.186 0.000 1.547 141 M HN 0.077 nan 8.290 nan 0.000 0.455 142 A N 3.474 126.300 122.820 0.010 0.000 2.119 142 A HA 0.212 4.542 4.320 0.016 0.000 0.217 142 A C 0.118 177.748 177.584 0.077 0.000 1.153 142 A CA 0.825 52.906 52.037 0.074 0.000 0.692 142 A CB -0.417 18.668 19.000 0.141 0.000 0.799 142 A HN 0.631 nan 8.150 nan 0.000 0.458 143 L N -5.023 116.206 121.223 0.009 0.000 2.592 143 L HA 0.737 5.087 4.340 0.016 0.000 0.258 143 L C -0.310 176.520 176.870 -0.067 0.000 0.926 143 L CA -1.405 53.426 54.840 -0.014 0.000 0.885 143 L CB 0.466 42.483 42.059 -0.069 0.000 1.380 143 L HN 0.078 nan 8.230 nan 0.000 0.415 144 A N 1.918 124.727 122.820 -0.019 0.000 2.477 144 A HA 0.690 5.020 4.320 0.016 0.000 0.246 144 A C -2.164 175.457 177.584 0.062 0.000 1.078 144 A CA -0.920 51.110 52.037 -0.011 0.000 0.770 144 A CB -0.701 18.399 19.000 0.167 0.000 1.011 144 A HN 0.685 nan 8.150 nan 0.000 0.494 145 P HA 0.072 nan 4.420 nan 0.000 0.260 145 P C 0.307 177.819 177.300 0.353 0.000 1.185 145 P CA -0.170 62.911 63.100 -0.032 0.000 0.763 145 P CB 0.363 32.036 31.700 -0.044 0.000 0.776 146 C N 2.175 121.719 119.300 0.407 0.000 2.543 146 C HA -0.039 4.431 4.460 0.016 0.000 0.281 146 C C 1.296 176.547 174.990 0.434 0.000 1.276 146 C CA 0.467 59.727 59.018 0.403 0.000 1.700 146 C CB -1.253 26.744 27.740 0.428 0.000 2.093 146 C HN 0.598 nan 8.230 nan 0.000 0.488 147 H N 0.361 119.726 119.070 0.492 0.000 2.911 147 H HA 0.534 5.099 4.556 0.016 0.000 0.273 147 H C 0.369 176.059 175.328 0.604 0.000 1.157 147 H CA 0.243 56.552 56.048 0.435 0.000 1.402 147 H CB 0.393 30.410 29.762 0.425 0.000 1.463 147 H HN 0.338 nan 8.280 nan 0.000 0.475 148 A N 3.761 126.906 122.820 0.541 0.000 2.229 148 A HA 0.199 4.529 4.320 0.016 0.000 0.211 148 A C -0.145 177.832 177.584 0.655 0.000 1.193 148 A CA -0.099 52.296 52.037 0.596 0.000 0.879 148 A CB 0.461 19.796 19.000 0.559 0.000 0.911 148 A HN 0.520 nan 8.150 nan 0.000 0.492 149 F N 0.935 121.140 119.950 0.425 0.000 2.653 149 F HA 0.556 5.094 4.527 0.018 0.000 0.327 149 F C -1.552 174.443 175.800 0.324 0.000 1.195 149 F CA -2.077 56.113 58.000 0.316 0.000 0.993 149 F CB 1.328 40.404 39.000 0.127 0.000 1.259 149 F HN 0.151 nan 8.300 nan 0.000 0.478 150 F N 3.248 123.163 119.950 -0.059 0.000 2.588 150 F HA 0.772 5.308 4.527 0.015 0.000 0.314 150 F C -1.326 174.327 175.800 -0.245 0.000 1.069 150 F CA -1.120 56.821 58.000 -0.098 0.000 0.931 150 F CB 1.627 40.530 39.000 -0.161 0.000 1.260 150 F HN 0.540 nan 8.300 nan 0.000 0.465 151 Q N 1.654 121.378 119.800 -0.125 0.000 2.397 151 Q HA 0.595 4.945 4.340 0.016 0.000 0.275 151 Q C -2.174 173.663 176.000 -0.272 0.000 1.090 151 Q CA -0.703 54.990 55.803 -0.184 0.000 0.809 151 Q CB 2.374 31.132 28.738 0.033 0.000 1.362 151 Q HN 0.721 nan 8.270 nan 0.000 0.431 152 F N 1.704 121.699 119.950 0.075 0.000 2.483 152 F HA 0.584 5.121 4.527 0.016 0.000 0.329 152 F C -0.731 175.177 175.800 0.180 0.000 1.064 152 F CA -0.441 57.636 58.000 0.129 0.000 0.986 152 F CB 1.476 40.515 39.000 0.065 0.000 1.218 152 F HN 0.511 nan 8.300 nan 0.000 0.484 153 Y N 0.679 121.131 120.300 0.252 0.000 2.552 153 Y HA 0.703 5.262 4.550 0.016 0.000 0.337 153 Y C -2.025 173.948 175.900 0.121 0.000 1.094 153 Y CA -1.121 57.059 58.100 0.135 0.000 1.028 153 Y CB 1.596 40.106 38.460 0.083 0.000 1.321 153 Y HN 0.349 nan 8.280 nan 0.000 0.456 154 V N 4.043 123.729 119.914 -0.379 0.000 2.709 154 V HA 0.989 5.119 4.120 0.016 0.000 0.308 154 V C -0.919 174.952 176.094 -0.371 0.000 1.062 154 V CA -0.234 61.942 62.300 -0.207 0.000 0.901 154 V CB 1.399 33.147 31.823 -0.125 0.000 1.003 154 V HN 1.058 nan 8.190 nan 0.000 0.425 155 A N 2.322 125.090 122.820 -0.086 0.000 2.577 155 A HA 0.677 5.007 4.320 0.016 0.000 0.297 155 A C -0.511 177.095 177.584 0.035 0.000 1.060 155 A CA -0.487 51.535 52.037 -0.025 0.000 0.697 155 A CB 1.170 20.258 19.000 0.147 0.000 1.281 155 A HN 0.891 nan 8.150 nan 0.000 0.402 156 D N 1.273 121.684 120.400 0.018 0.000 2.702 156 D HA -0.212 4.438 4.640 0.016 0.000 0.233 156 D C 1.173 177.488 176.300 0.025 0.000 1.164 156 D CA 2.656 56.671 54.000 0.024 0.000 0.638 156 D CB -1.291 39.532 40.800 0.039 0.000 1.041 156 D HN 2.240 nan 8.370 nan 0.000 0.422 157 G N -0.467 108.341 108.800 0.012 0.000 2.166 157 G HA2 -0.380 3.590 3.960 0.016 0.000 0.260 157 G HA3 -0.380 3.590 3.960 0.016 0.000 0.260 157 G C 0.251 175.168 174.900 0.029 0.000 0.986 157 G CA 0.959 46.068 45.100 0.014 0.000 0.683 157 G HN 0.508 nan 8.290 nan 0.000 0.527 158 K N -0.594 119.834 120.400 0.046 0.000 2.221 158 K HA 0.676 5.006 4.320 0.016 0.000 0.258 158 K C -0.516 176.142 176.600 0.096 0.000 0.944 158 K CA -1.038 55.291 56.287 0.069 0.000 0.823 158 K CB 2.013 34.563 32.500 0.083 0.000 1.113 158 K HN 0.103 nan 8.250 nan 0.000 0.431 159 L N 1.648 122.931 121.223 0.100 0.000 2.289 159 L HA 0.429 4.779 4.340 0.016 0.000 0.285 159 L C -0.850 176.149 176.870 0.215 0.000 1.049 159 L CA 0.443 55.374 54.840 0.152 0.000 0.804 159 L CB 1.524 43.651 42.059 0.113 0.000 1.195 159 L HN 0.512 nan 8.230 nan 0.000 0.428 160 S N 3.235 119.119 115.700 0.307 0.000 2.634 160 S HA 0.791 5.271 4.470 0.016 0.000 0.296 160 S C -1.499 173.292 174.600 0.319 0.000 1.104 160 S CA -0.573 57.797 58.200 0.283 0.000 0.920 160 S CB 1.708 65.041 63.200 0.221 0.000 1.111 160 S HN 0.889 nan 8.310 nan 0.000 0.493 161 C N 1.828 121.264 119.300 0.227 0.000 2.985 161 C HA 0.704 5.174 4.460 0.016 0.000 0.332 161 C C -1.694 173.352 174.990 0.093 0.000 1.164 161 C CA -0.293 58.778 59.018 0.089 0.000 1.347 161 C CB 1.176 28.919 27.740 0.005 0.000 1.764 161 C HN 0.972 nan 8.230 nan 0.000 0.489 162 Q N 3.441 123.231 119.800 -0.017 0.000 2.337 162 Q HA 0.720 5.070 4.340 0.016 0.000 0.270 162 Q C -1.757 174.220 176.000 -0.039 0.000 1.043 162 Q CA -0.642 55.094 55.803 -0.111 0.000 0.794 162 Q CB 1.936 30.602 28.738 -0.120 0.000 1.281 162 Q HN 0.819 nan 8.270 nan 0.000 0.446 163 L N 3.865 125.004 121.223 -0.140 0.000 2.325 163 L HA 0.503 4.853 4.340 0.016 0.000 0.278 163 L C -1.953 174.793 176.870 -0.207 0.000 1.023 163 L CA -0.472 54.292 54.840 -0.127 0.000 0.811 163 L CB 1.527 43.417 42.059 -0.282 0.000 1.249 163 L HN 0.708 nan 8.230 nan 0.000 0.431 164 Y N 3.725 123.955 120.300 -0.116 0.000 2.356 164 Y HA 0.438 4.998 4.550 0.016 0.000 0.334 164 Y C -0.480 175.354 175.900 -0.110 0.000 0.958 164 Y CA -0.243 57.738 58.100 -0.199 0.000 1.196 164 Y CB 0.985 39.381 38.460 -0.106 0.000 1.137 164 Y HN 0.731 nan 8.280 nan 0.000 0.485 165 Q N 6.122 125.536 119.800 -0.644 0.000 2.431 165 Q HA 0.224 4.574 4.340 0.016 0.000 0.249 165 Q C 0.861 176.663 176.000 -0.330 0.000 1.025 165 Q CA -0.679 54.996 55.803 -0.213 0.000 0.835 165 Q CB 0.718 29.483 28.738 0.044 0.000 1.207 165 Q HN 0.943 nan 8.270 nan 0.000 0.490 166 R N 1.103 121.566 120.500 -0.062 0.000 2.127 166 R HA -0.006 4.344 4.340 0.016 0.000 0.238 166 R C 0.429 176.798 176.300 0.114 0.000 1.134 166 R CA 1.063 57.194 56.100 0.051 0.000 0.975 166 R CB 0.065 30.433 30.300 0.113 0.000 0.865 166 R HN 0.248 nan 8.270 nan 0.000 0.447 167 S N -1.193 114.612 115.700 0.175 0.000 2.547 167 S HA 0.580 5.060 4.470 0.016 0.000 0.281 167 S C -1.689 173.063 174.600 0.254 0.000 1.118 167 S CA -0.650 57.708 58.200 0.264 0.000 0.947 167 S CB 1.667 65.052 63.200 0.307 0.000 1.053 167 S HN 0.403 nan 8.310 nan 0.000 0.482 168 C N 4.528 123.903 119.300 0.126 0.000 2.607 168 C HA 0.576 5.046 4.460 0.016 0.000 0.350 168 C C -1.160 173.539 174.990 -0.484 0.000 1.101 168 C CA -0.654 58.365 59.018 0.001 0.000 1.282 168 C CB 0.739 28.609 27.740 0.217 0.000 1.825 168 C HN 0.955 nan 8.230 nan 0.000 0.460 169 D N 4.587 124.934 120.400 -0.088 0.000 2.453 169 D HA 0.200 4.850 4.640 0.016 0.000 0.223 169 D C 1.253 177.613 176.300 0.100 0.000 1.183 169 D CA -0.022 54.024 54.000 0.077 0.000 0.933 169 D CB 0.993 42.084 40.800 0.486 0.000 1.038 169 D HN 0.469 nan 8.370 nan 0.000 0.513 170 V N 3.998 123.897 119.914 -0.025 0.000 2.278 170 V HA -0.284 3.846 4.120 0.016 0.000 0.251 170 V C 2.057 178.241 176.094 0.149 0.000 1.062 170 V CA 1.836 64.127 62.300 -0.015 0.000 1.038 170 V CB -0.871 30.876 31.823 -0.128 0.000 0.646 170 V HN 0.556 nan 8.190 nan 0.000 0.447 171 F N -0.578 119.473 119.950 0.168 0.000 2.098 171 F HA -0.072 4.465 4.527 0.017 0.000 0.294 171 F C 1.985 177.874 175.800 0.148 0.000 1.107 171 F CA 1.656 59.767 58.000 0.184 0.000 1.234 171 F CB -0.082 38.983 39.000 0.110 0.000 1.002 171 F HN 0.027 nan 8.300 nan 0.000 0.472 172 L N -0.297 121.045 121.223 0.198 0.000 2.221 172 L HA 0.257 4.607 4.340 0.016 0.000 0.202 172 L C 2.517 179.434 176.870 0.078 0.000 1.074 172 L CA 1.767 56.662 54.840 0.092 0.000 0.795 172 L CB -1.363 40.869 42.059 0.288 0.000 0.960 172 L HN 0.239 nan 8.230 nan 0.000 0.458 173 G N -1.335 107.555 108.800 0.150 0.000 2.437 173 G HA2 -0.140 3.830 3.960 0.016 0.000 0.212 173 G HA3 -0.140 3.830 3.960 0.016 0.000 0.212 173 G C 1.533 176.510 174.900 0.129 0.000 1.174 173 G CA 0.504 45.684 45.100 0.135 0.000 0.811 173 G HN 0.240 nan 8.290 nan 0.000 0.537 174 L N 1.949 123.224 121.223 0.087 0.000 2.010 174 L HA -0.068 4.282 4.340 0.016 0.000 0.219 174 L C 0.037 176.875 176.870 -0.053 0.000 1.077 174 L CA 2.317 57.154 54.840 -0.006 0.000 0.773 174 L CB -1.067 40.961 42.059 -0.052 0.000 0.892 174 L HN 0.125 nan 8.230 nan 0.000 0.436 175 P HA -0.193 nan 4.420 nan 0.000 0.216 175 P C 1.643 178.876 177.300 -0.112 0.000 1.150 175 P CA 1.482 64.445 63.100 -0.229 0.000 0.837 175 P CB -0.167 31.336 31.700 -0.329 0.000 0.786 176 F N 0.523 120.391 119.950 -0.137 0.000 2.051 176 F HA -0.201 4.335 4.527 0.015 0.000 0.296 176 F C 2.005 177.741 175.800 -0.107 0.000 1.122 176 F CA 1.861 59.801 58.000 -0.100 0.000 1.201 176 F CB -1.123 37.853 39.000 -0.041 0.000 0.978 176 F HN -0.120 nan 8.300 nan 0.000 0.472 177 N N 0.402 119.203 118.700 0.168 0.000 2.036 177 N HA -0.259 4.491 4.740 0.016 0.000 0.195 177 N C 1.919 177.445 175.510 0.027 0.000 1.037 177 N CA 2.040 55.162 53.050 0.119 0.000 0.855 177 N CB -0.422 38.200 38.487 0.224 0.000 1.033 177 N HN 0.236 nan 8.380 nan 0.000 0.423 178 I N 0.942 121.457 120.570 -0.093 0.000 2.151 178 I HA -0.307 3.873 4.170 0.016 0.000 0.243 178 I C 2.456 178.291 176.117 -0.470 0.000 1.080 178 I CA 1.166 62.307 61.300 -0.265 0.000 1.339 178 I CB -0.453 37.289 38.000 -0.429 0.000 1.039 178 I HN 0.228 nan 8.210 nan 0.000 0.409 179 A N -0.475 122.112 122.820 -0.388 0.000 1.930 179 A HA -0.201 4.129 4.320 0.016 0.000 0.217 179 A C 2.455 179.894 177.584 -0.241 0.000 1.175 179 A CA 2.005 53.832 52.037 -0.351 0.000 0.627 179 A CB -0.693 18.168 19.000 -0.232 0.000 0.815 179 A HN 0.383 nan 8.150 nan 0.000 0.443 180 S N -1.362 114.175 115.700 -0.272 0.000 2.363 180 S HA -0.200 4.280 4.470 0.016 0.000 0.218 180 S C 1.892 176.279 174.600 -0.356 0.000 1.035 180 S CA 1.853 59.879 58.200 -0.290 0.000 1.043 180 S CB -0.556 62.482 63.200 -0.270 0.000 0.986 180 S HN 0.620 nan 8.310 nan 0.000 0.423 181 Y N 1.679 121.734 120.300 -0.409 0.000 2.274 181 Y HA -0.029 4.532 4.550 0.018 0.000 0.290 181 Y C 2.626 178.197 175.900 -0.549 0.000 1.145 181 Y CA 0.828 58.624 58.100 -0.508 0.000 1.203 181 Y CB -0.770 37.248 38.460 -0.738 0.000 0.984 181 Y HN 0.362 nan 8.280 nan 0.000 0.533 182 A N -0.043 122.422 122.820 -0.591 0.000 1.908 182 A HA -0.224 4.106 4.320 0.016 0.000 0.218 182 A C 2.223 179.822 177.584 0.025 0.000 1.181 182 A CA 1.816 53.590 52.037 -0.438 0.000 0.627 182 A CB -1.126 17.393 19.000 -0.802 0.000 0.818 182 A HN 0.469 nan 8.150 nan 0.000 0.445 183 L N -1.048 120.236 121.223 0.102 0.000 2.046 183 L HA -0.135 4.215 4.340 0.016 0.000 0.208 183 L C 2.305 179.167 176.870 -0.013 0.000 1.077 183 L CA 1.818 56.726 54.840 0.113 0.000 0.747 183 L CB -0.342 41.619 42.059 -0.163 0.000 0.896 183 L HN 0.376 nan 8.230 nan 0.000 0.432 184 L N -1.326 119.860 121.223 -0.061 0.000 2.131 184 L HA -0.148 4.202 4.340 0.016 0.000 0.210 184 L C 2.280 179.209 176.870 0.099 0.000 1.092 184 L CA 1.608 56.447 54.840 -0.002 0.000 0.759 184 L CB -0.463 41.602 42.059 0.009 0.000 0.903 184 L HN 0.112 nan 8.230 nan 0.000 0.435 185 V N -0.797 119.195 119.914 0.130 0.000 2.427 185 V HA -0.295 3.835 4.120 0.016 0.000 0.248 185 V C 2.531 178.660 176.094 0.059 0.000 1.051 185 V CA 1.774 64.170 62.300 0.159 0.000 1.048 185 V CB -0.961 30.932 31.823 0.117 0.000 0.666 185 V HN 0.543 nan 8.190 nan 0.000 0.456 186 H N -0.449 118.666 119.070 0.074 0.000 2.321 186 H HA -0.115 4.451 4.556 0.016 0.000 0.300 186 H C 2.410 177.763 175.328 0.042 0.000 1.087 186 H CA 2.143 58.235 56.048 0.074 0.000 1.319 186 H CB -0.170 29.643 29.762 0.085 0.000 1.379 186 H HN 0.376 nan 8.280 nan 0.000 0.501 187 M N -0.323 119.330 119.600 0.088 0.000 2.065 187 M HA -0.215 4.275 4.480 0.016 0.000 0.259 187 M C 2.652 178.942 176.300 -0.017 0.000 1.069 187 M CA 1.657 56.908 55.300 -0.082 0.000 1.110 187 M CB -0.305 32.055 32.600 -0.400 0.000 1.328 187 M HN 0.111 nan 8.290 nan 0.000 0.405 188 M N 0.080 119.657 119.600 -0.039 0.000 2.108 188 M HA -0.173 4.316 4.480 0.016 0.000 0.261 188 M C 2.289 178.560 176.300 -0.047 0.000 1.066 188 M CA 2.041 57.286 55.300 -0.090 0.000 1.107 188 M CB -0.343 32.138 32.600 -0.199 0.000 1.356 188 M HN 0.364 nan 8.290 nan 0.000 0.406 189 A N -0.770 122.050 122.820 0.001 0.000 1.972 189 A HA -0.264 4.066 4.320 0.016 0.000 0.219 189 A C 1.984 179.596 177.584 0.046 0.000 1.169 189 A CA 1.997 54.045 52.037 0.018 0.000 0.635 189 A CB -0.850 18.164 19.000 0.023 0.000 0.810 189 A HN 0.683 nan 8.150 nan 0.000 0.446 190 Q N -1.086 118.768 119.800 0.090 0.000 2.083 190 Q HA -0.175 4.175 4.340 0.016 0.000 0.198 190 Q C 1.999 178.050 176.000 0.085 0.000 0.969 190 Q CA 1.323 57.196 55.803 0.116 0.000 0.838 190 Q CB -0.156 28.703 28.738 0.202 0.000 0.900 190 Q HN 0.612 nan 8.270 nan 0.000 0.436 191 Q N -0.491 119.358 119.800 0.082 0.000 2.224 191 Q HA -0.072 4.278 4.340 0.016 0.000 0.203 191 Q C 1.578 177.577 176.000 -0.002 0.000 0.970 191 Q CA 0.960 56.789 55.803 0.042 0.000 0.865 191 Q CB 0.069 28.826 28.738 0.031 0.000 0.922 191 Q HN 0.435 nan 8.270 nan 0.000 0.445 192 C N 1.342 120.633 119.300 -0.016 0.000 2.614 192 C HA 0.119 4.589 4.460 0.016 0.000 0.299 192 C C 0.246 175.228 174.990 -0.013 0.000 1.293 192 C CA -0.778 58.221 59.018 -0.032 0.000 1.713 192 C CB -0.957 26.745 27.740 -0.064 0.000 1.890 192 C HN 0.455 nan 8.230 nan 0.000 0.602 193 D N 1.155 121.557 120.400 0.005 0.000 2.733 193 D HA -0.167 4.483 4.640 0.016 0.000 0.232 193 D C -0.148 176.160 176.300 0.012 0.000 1.161 193 D CA 0.938 54.945 54.000 0.011 0.000 0.653 193 D CB -0.615 40.187 40.800 0.004 0.000 1.052 193 D HN 0.505 nan 8.370 nan 0.000 0.424 194 L N -0.084 121.148 121.223 0.014 0.000 2.303 194 L HA 0.374 4.724 4.340 0.016 0.000 0.266 194 L C 1.021 177.909 176.870 0.031 0.000 1.011 194 L CA -0.965 53.885 54.840 0.017 0.000 0.818 194 L CB 1.467 43.531 42.059 0.008 0.000 1.326 194 L HN -0.223 nan 8.230 nan 0.000 0.435 195 E N 0.643 120.863 120.200 0.034 0.000 2.312 195 E HA 0.328 4.688 4.350 0.016 0.000 0.259 195 E C -0.795 175.822 176.600 0.029 0.000 1.122 195 E CA -0.537 55.887 56.400 0.040 0.000 0.922 195 E CB 2.053 31.779 29.700 0.043 0.000 1.109 195 E HN 0.328 nan 8.360 nan 0.000 0.442 196 V N -1.184 118.733 119.914 0.006 0.000 2.546 196 V HA 0.674 4.804 4.120 0.016 0.000 0.284 196 V C 0.574 176.680 176.094 0.019 0.000 1.050 196 V CA -0.128 62.148 62.300 -0.041 0.000 0.981 196 V CB 0.955 32.634 31.823 -0.241 0.000 0.990 196 V HN 0.692 nan 8.190 nan 0.000 0.474 197 G N 3.180 112.015 108.800 0.059 0.000 3.227 197 G HA2 0.436 4.406 3.960 0.016 0.000 0.171 197 G HA3 0.436 4.406 3.960 0.016 0.000 0.171 197 G C -0.873 174.088 174.900 0.101 0.000 1.463 197 G CA -0.399 44.756 45.100 0.091 0.000 1.016 197 G HN 0.710 nan 8.290 nan 0.000 0.594 198 D N -0.724 119.747 120.400 0.118 0.000 2.181 198 D HA 0.487 5.137 4.640 0.016 0.000 0.248 198 D C -1.308 175.117 176.300 0.209 0.000 1.020 198 D CA -0.263 53.817 54.000 0.133 0.000 0.891 198 D CB 2.033 42.866 40.800 0.055 0.000 1.187 198 D HN 0.078 nan 8.370 nan 0.000 0.443 199 F N 2.504 122.530 119.950 0.127 0.000 2.325 199 F HA 0.388 4.925 4.527 0.017 0.000 0.369 199 F C -1.179 174.756 175.800 0.225 0.000 1.095 199 F CA -0.923 57.162 58.000 0.141 0.000 1.082 199 F CB 0.558 39.624 39.000 0.110 0.000 1.289 199 F HN 0.006 nan 8.300 nan 0.000 0.462 200 V N 6.595 126.246 119.914 -0.438 0.000 2.432 200 V HA 0.055 4.185 4.120 0.016 0.000 0.271 200 V C -0.671 174.997 176.094 -0.710 0.000 1.046 200 V CA -0.464 61.578 62.300 -0.430 0.000 0.945 200 V CB 0.615 32.279 31.823 -0.264 0.000 0.992 200 V HN 0.825 nan 8.190 nan 0.000 0.471 201 W N 4.655 125.573 121.300 -0.637 0.000 2.478 201 W HA 0.630 5.299 4.660 0.016 0.000 0.318 201 W C -0.115 176.257 176.519 -0.244 0.000 1.062 201 W CA -0.106 56.960 57.345 -0.464 0.000 1.210 201 W CB 1.621 30.990 29.460 -0.151 0.000 1.325 201 W HN 0.529 nan 8.180 nan 0.000 0.496 202 T N 4.550 118.444 114.554 -1.100 0.000 2.861 202 T HA 0.665 5.025 4.350 0.016 0.000 0.287 202 T C -0.274 173.420 174.700 -1.676 0.000 1.003 202 T CA -0.513 60.982 62.100 -1.008 0.000 0.977 202 T CB 1.415 69.951 68.868 -0.554 0.000 0.996 202 T HN 0.590 nan 8.240 nan 0.000 0.448 203 G N 0.597 108.617 108.800 -1.300 0.000 2.533 203 G HA2 0.655 4.625 3.960 0.016 0.000 0.304 203 G HA3 0.655 4.625 3.960 0.016 0.000 0.304 203 G C 0.336 174.846 174.900 -0.650 0.000 1.263 203 G CA -0.446 44.029 45.100 -1.042 0.000 0.964 203 G HN 0.833 nan 8.290 nan 0.000 0.479 204 G N -0.732 107.788 108.800 -0.466 0.000 2.992 204 G HA2 0.187 4.157 3.960 0.016 0.000 0.195 204 G HA3 0.187 4.157 3.960 0.016 0.000 0.195 204 G C -0.015 174.996 174.900 0.185 0.000 2.032 204 G CA 0.028 45.022 45.100 -0.176 0.000 0.831 204 G HN 0.553 nan 8.290 nan 0.000 0.647 205 D N 1.910 122.540 120.400 0.384 0.000 2.489 205 D HA 0.140 4.790 4.640 0.016 0.000 0.237 205 D C -0.237 176.228 176.300 0.275 0.000 1.212 205 D CA 0.146 54.377 54.000 0.384 0.000 1.058 205 D CB -0.462 40.528 40.800 0.317 0.000 1.098 205 D HN -0.035 nan 8.370 nan 0.000 0.509 206 T N 5.213 119.866 114.554 0.165 0.000 2.739 206 T HA 0.152 4.512 4.350 0.016 0.000 0.298 206 T C 0.237 174.920 174.700 -0.028 0.000 0.929 206 T CA -0.474 61.637 62.100 0.018 0.000 1.014 206 T CB 0.285 69.190 68.868 0.062 0.000 0.914 206 T HN 0.382 nan 8.240 nan 0.000 0.509 207 H N 1.826 120.886 119.070 -0.017 0.000 2.771 207 H HA 0.729 5.295 4.556 0.016 0.000 0.367 207 H C -1.502 173.754 175.328 -0.121 0.000 1.172 207 H CA -1.511 54.474 56.048 -0.105 0.000 1.186 207 H CB 1.401 31.037 29.762 -0.210 0.000 1.790 207 H HN 0.256 nan 8.280 nan 0.000 0.556 208 L N 2.178 123.405 121.223 0.007 0.000 2.376 208 L HA 0.276 4.625 4.340 0.016 0.000 0.275 208 L C -1.226 175.644 176.870 0.000 0.000 0.987 208 L CA -0.815 54.053 54.840 0.048 0.000 0.828 208 L CB 0.867 42.950 42.059 0.041 0.000 1.249 208 L HN 0.541 nan 8.230 nan 0.000 0.409 209 Y N 2.038 122.383 120.300 0.075 0.000 2.425 209 Y HA 0.042 4.602 4.550 0.016 0.000 0.331 209 Y C 1.908 177.746 175.900 -0.103 0.000 1.157 209 Y CA 0.878 58.893 58.100 -0.141 0.000 1.372 209 Y CB 1.123 39.214 38.460 -0.614 0.000 1.253 209 Y HN 0.815 nan 8.280 nan 0.000 0.536 210 S N 0.999 116.772 115.700 0.121 0.000 2.392 210 S HA -0.299 4.181 4.470 0.016 0.000 0.232 210 S C 0.986 175.627 174.600 0.068 0.000 1.041 210 S CA 1.760 60.007 58.200 0.079 0.000 1.026 210 S CB -0.540 62.701 63.200 0.069 0.000 0.845 210 S HN 0.825 nan 8.310 nan 0.000 0.465 211 N N 0.206 118.930 118.700 0.040 0.000 2.327 211 N HA 0.131 4.881 4.740 0.016 0.000 0.231 211 N C 0.332 175.956 175.510 0.189 0.000 1.130 211 N CA -0.133 52.955 53.050 0.063 0.000 0.845 211 N CB -0.820 37.686 38.487 0.031 0.000 1.073 211 N HN 0.708 nan 8.380 nan 0.000 0.496 212 H N -1.350 117.720 119.070 0.001 0.000 3.233 212 H HA 0.258 4.824 4.556 0.016 0.000 0.263 212 H C 0.938 176.172 175.328 -0.156 0.000 1.168 212 H CA -0.463 55.486 56.048 -0.166 0.000 1.159 212 H CB 0.592 30.323 29.762 -0.051 0.000 1.593 212 H HN 0.015 nan 8.280 nan 0.000 0.580 213 M N 0.980 120.640 119.600 0.100 0.000 2.065 213 M HA -0.151 4.339 4.480 0.016 0.000 0.259 213 M C 1.279 177.696 176.300 0.194 0.000 1.069 213 M CA 1.600 56.980 55.300 0.133 0.000 1.110 213 M CB -0.711 31.988 32.600 0.166 0.000 1.328 213 M HN 0.225 nan 8.290 nan 0.000 0.405 214 D N -0.248 120.221 120.400 0.115 0.000 2.123 214 D HA -0.175 4.475 4.640 0.016 0.000 0.196 214 D C 2.142 178.479 176.300 0.061 0.000 0.992 214 D CA 1.170 55.229 54.000 0.099 0.000 0.833 214 D CB -0.178 40.643 40.800 0.035 0.000 0.954 214 D HN 0.382 nan 8.370 nan 0.000 0.455 215 Q N -0.445 119.309 119.800 -0.077 0.000 2.119 215 Q HA -0.033 4.317 4.340 0.016 0.000 0.201 215 Q C 2.193 178.183 176.000 -0.017 0.000 0.972 215 Q CA 1.344 57.061 55.803 -0.142 0.000 0.847 215 Q CB -0.406 27.997 28.738 -0.558 0.000 0.903 215 Q HN 0.195 nan 8.270 nan 0.000 0.433 216 T N 0.067 114.588 114.554 -0.055 0.000 2.708 216 T HA -0.163 4.196 4.350 0.016 0.000 0.266 216 T C 1.403 176.105 174.700 0.002 0.000 1.037 216 T CA 1.354 63.484 62.100 0.050 0.000 1.146 216 T CB -0.311 68.530 68.868 -0.043 0.000 0.865 216 T HN 0.385 nan 8.240 nan 0.000 0.435 217 H N 0.301 119.404 119.070 0.054 0.000 2.421 217 H HA 0.003 4.568 4.556 0.017 0.000 0.298 217 H C 2.304 177.670 175.328 0.064 0.000 1.087 217 H CA 1.146 57.224 56.048 0.050 0.000 1.330 217 H CB -0.381 29.400 29.762 0.031 0.000 1.388 217 H HN 0.200 nan 8.280 nan 0.000 0.526 218 L N 1.062 122.392 121.223 0.178 0.000 2.056 218 L HA -0.137 4.213 4.340 0.016 0.000 0.207 218 L C 2.528 179.488 176.870 0.151 0.000 1.078 218 L CA 1.573 56.499 54.840 0.144 0.000 0.749 218 L CB -0.527 41.605 42.059 0.122 0.000 0.901 218 L HN 0.104 nan 8.230 nan 0.000 0.433 219 Q N -1.144 118.759 119.800 0.172 0.000 2.079 219 Q HA -0.175 4.175 4.340 0.016 0.000 0.200 219 Q C 2.073 178.149 176.000 0.127 0.000 0.974 219 Q CA 1.346 57.253 55.803 0.174 0.000 0.840 219 Q CB -0.130 28.756 28.738 0.246 0.000 0.898 219 Q HN 0.423 nan 8.270 nan 0.000 0.430 220 L N 0.583 121.869 121.223 0.105 0.000 2.549 220 L HA -0.106 4.244 4.340 0.016 0.000 0.230 220 L C 2.003 178.921 176.870 0.080 0.000 1.162 220 L CA 1.591 56.471 54.840 0.068 0.000 0.834 220 L CB -0.320 41.749 42.059 0.016 0.000 0.947 220 L HN 0.237 nan 8.230 nan 0.000 0.452 221 S N -2.325 113.436 115.700 0.103 0.000 2.556 221 S HA 0.176 4.656 4.470 0.016 0.000 0.216 221 S C 0.940 175.607 174.600 0.112 0.000 0.970 221 S CA -0.493 57.767 58.200 0.100 0.000 0.912 221 S CB 0.077 63.339 63.200 0.103 0.000 0.790 221 S HN 0.281 nan 8.310 nan 0.000 0.504 222 R N 1.261 121.837 120.500 0.127 0.000 2.486 222 R HA 0.511 4.861 4.340 0.016 0.000 0.286 222 R C -0.723 175.632 176.300 0.091 0.000 0.999 222 R CA -0.576 55.634 56.100 0.184 0.000 0.993 222 R CB 0.700 31.131 30.300 0.218 0.000 1.084 222 R HN 0.199 nan 8.270 nan 0.000 0.487 223 E N 2.883 123.176 120.200 0.155 0.000 2.229 223 E HA 0.199 4.559 4.350 0.016 0.000 0.283 223 E C -2.338 174.230 176.600 -0.054 0.000 1.030 223 E CA -2.115 54.326 56.400 0.069 0.000 0.836 223 E CB 0.907 30.672 29.700 0.109 0.000 1.068 223 E HN 0.176 nan 8.360 nan 0.000 0.401 224 P HA 0.104 nan 4.420 nan 0.000 0.269 224 P C -0.856 176.424 177.300 -0.033 0.000 1.209 224 P CA 0.133 63.182 63.100 -0.084 0.000 0.776 224 P CB 0.660 32.351 31.700 -0.015 0.000 0.876 225 R N 2.414 122.894 120.500 -0.033 0.000 2.873 225 R HA 0.522 4.872 4.340 0.016 0.000 0.264 225 R C -2.261 174.065 176.300 0.043 0.000 1.026 225 R CA -2.106 54.008 56.100 0.023 0.000 1.002 225 R CB 0.040 30.362 30.300 0.036 0.000 1.174 225 R HN 0.325 nan 8.270 nan 0.000 0.488 226 P HA -0.112 nan 4.420 nan 0.000 0.264 226 P C -0.872 176.483 177.300 0.090 0.000 1.173 226 P CA 0.079 63.218 63.100 0.065 0.000 0.761 226 P CB 0.357 32.093 31.700 0.060 0.000 0.794 227 L N 6.205 127.484 121.223 0.094 0.000 2.416 227 L HA 0.265 4.615 4.340 0.016 0.000 0.272 227 L C -1.365 175.582 176.870 0.128 0.000 1.161 227 L CA -1.414 53.495 54.840 0.114 0.000 0.845 227 L CB -0.618 41.501 42.059 0.100 0.000 1.119 227 L HN 0.389 nan 8.230 nan 0.000 0.464 228 P HA 0.115 nan 4.420 nan 0.000 0.282 228 P C -1.189 176.177 177.300 0.110 0.000 1.286 228 P CA -0.601 62.580 63.100 0.136 0.000 0.777 228 P CB 0.789 32.566 31.700 0.129 0.000 1.184 229 K N 0.442 120.877 120.400 0.057 0.000 2.463 229 K HA 0.309 4.639 4.320 0.016 0.000 0.255 229 K C -0.637 175.919 176.600 -0.073 0.000 0.942 229 K CA -0.803 55.505 56.287 0.035 0.000 0.814 229 K CB 0.992 33.517 32.500 0.041 0.000 1.122 229 K HN 0.311 nan 8.250 nan 0.000 0.425 230 L N 5.889 127.025 121.223 -0.146 0.000 2.410 230 L HA 0.248 4.597 4.340 0.016 0.000 0.273 230 L C -0.672 176.069 176.870 -0.216 0.000 1.152 230 L CA 0.175 54.789 54.840 -0.376 0.000 0.855 230 L CB 0.552 42.185 42.059 -0.710 0.000 1.129 230 L HN 0.664 nan 8.230 nan 0.000 0.463 231 I N 6.838 127.315 120.570 -0.155 0.000 2.439 231 I HA 0.344 4.524 4.170 0.016 0.000 0.285 231 I C 0.036 176.151 176.117 -0.003 0.000 1.021 231 I CA -0.477 60.787 61.300 -0.059 0.000 1.091 231 I CB 1.818 39.791 38.000 -0.045 0.000 1.242 231 I HN 0.416 nan 8.210 nan 0.000 0.439 232 I N 6.430 127.016 120.570 0.027 0.000 2.330 232 I HA 0.261 4.440 4.170 0.016 0.000 0.286 232 I C 1.188 177.284 176.117 -0.035 0.000 1.025 232 I CA -0.480 60.840 61.300 0.035 0.000 1.197 232 I CB 1.041 39.132 38.000 0.151 0.000 1.358 232 I HN 0.471 nan 8.210 nan 0.000 0.467 233 K N 5.106 125.450 120.400 -0.093 0.000 2.515 233 K HA 0.003 4.333 4.320 0.016 0.000 0.196 233 K C 0.669 177.203 176.600 -0.109 0.000 1.038 233 K CA 0.608 56.838 56.287 -0.095 0.000 0.967 233 K CB 0.070 32.502 32.500 -0.113 0.000 0.780 233 K HN 0.522 nan 8.250 nan 0.000 0.483 234 R N 0.683 121.102 120.500 -0.136 0.000 2.634 234 R HA 0.157 4.507 4.340 0.016 0.000 0.263 234 R C -1.927 174.264 176.300 -0.181 0.000 1.060 234 R CA -0.741 55.267 56.100 -0.153 0.000 0.898 234 R CB 1.264 31.449 30.300 -0.191 0.000 1.253 234 R HN -0.173 nan 8.270 nan 0.000 0.461 235 K N 4.398 124.706 120.400 -0.154 0.000 2.299 235 K HA 0.371 4.701 4.320 0.016 0.000 0.268 235 K C -2.297 174.161 176.600 -0.236 0.000 1.075 235 K CA -1.764 54.429 56.287 -0.156 0.000 0.936 235 K CB 1.140 33.602 32.500 -0.064 0.000 1.228 235 K HN 0.350 nan 8.250 nan 0.000 0.454 236 P HA 0.023 nan 4.420 nan 0.000 0.272 236 P C 0.313 177.492 177.300 -0.202 0.000 1.240 236 P CA -0.328 62.541 63.100 -0.385 0.000 0.791 236 P CB 0.702 31.994 31.700 -0.680 0.000 0.978 237 E N -0.375 119.749 120.200 -0.126 0.000 2.150 237 E HA -0.055 4.305 4.350 0.016 0.000 0.193 237 E C 0.802 177.384 176.600 -0.030 0.000 0.985 237 E CA 1.244 57.609 56.400 -0.058 0.000 0.814 237 E CB -0.300 29.382 29.700 -0.030 0.000 0.752 237 E HN 0.557 nan 8.360 nan 0.000 0.466 238 S N -1.202 114.486 115.700 -0.020 0.000 2.651 238 S HA 0.363 4.843 4.470 0.016 0.000 0.279 238 S C 0.528 175.150 174.600 0.037 0.000 1.148 238 S CA -0.823 57.381 58.200 0.006 0.000 0.837 238 S CB 1.114 64.357 63.200 0.071 0.000 1.138 238 S HN 0.058 nan 8.310 nan 0.000 0.478 239 I N 0.120 120.640 120.570 -0.084 0.000 3.083 239 I HA 0.091 4.271 4.170 0.016 0.000 0.273 239 I C -0.058 176.034 176.117 -0.042 0.000 1.297 239 I CA 0.841 62.122 61.300 -0.031 0.000 1.452 239 I CB -0.236 37.571 38.000 -0.322 0.000 1.078 239 I HN 0.633 nan 8.210 nan 0.000 0.484 240 F N -0.174 119.910 119.950 0.223 0.000 2.664 240 F HA 0.183 4.723 4.527 0.021 0.000 0.303 240 F C 0.910 176.802 175.800 0.155 0.000 1.092 240 F CA -0.145 57.964 58.000 0.182 0.000 1.305 240 F CB -0.128 38.945 39.000 0.121 0.000 1.054 240 F HN 0.054 nan 8.300 nan 0.000 0.565 241 D N -1.901 118.655 120.400 0.260 0.000 2.440 241 D HA 0.063 4.713 4.640 0.016 0.000 0.216 241 D C -0.299 176.012 176.300 0.017 0.000 1.150 241 D CA 0.105 54.166 54.000 0.102 0.000 0.832 241 D CB 0.188 40.980 40.800 -0.013 0.000 0.992 241 D HN 0.031 nan 8.370 nan 0.000 0.502 242 Y N 1.774 122.109 120.300 0.057 0.000 2.336 242 Y HA 0.307 4.866 4.550 0.015 0.000 0.331 242 Y C 1.137 177.047 175.900 0.016 0.000 1.211 242 Y CA -0.422 57.670 58.100 -0.013 0.000 1.346 242 Y CB 0.640 39.148 38.460 0.080 0.000 1.271 242 Y HN -0.138 nan 8.280 nan 0.000 0.538 243 R N 2.942 123.458 120.500 0.027 0.000 2.854 243 R HA 0.327 4.677 4.340 0.016 0.000 0.271 243 R C 0.392 176.694 176.300 0.002 0.000 0.994 243 R CA -0.731 55.401 56.100 0.053 0.000 0.945 243 R CB 0.444 30.721 30.300 -0.039 0.000 1.194 243 R HN 0.750 nan 8.270 nan 0.000 0.476 244 F N 1.249 121.221 119.950 0.037 0.000 2.236 244 F HA -0.154 4.381 4.527 0.013 0.000 0.302 244 F C 0.747 176.524 175.800 -0.039 0.000 1.073 244 F CA 1.411 59.401 58.000 -0.017 0.000 1.336 244 F CB -0.036 38.845 39.000 -0.198 0.000 1.040 244 F HN 0.593 nan 8.300 nan 0.000 0.507 245 E N 0.396 120.164 120.200 -0.721 0.000 2.427 245 E HA -0.110 4.250 4.350 0.016 0.000 0.196 245 E C 1.352 177.736 176.600 -0.360 0.000 1.028 245 E CA 0.973 57.006 56.400 -0.611 0.000 0.864 245 E CB -0.507 28.819 29.700 -0.623 0.000 0.813 245 E HN 0.512 nan 8.360 nan 0.000 0.514 246 D N -0.157 119.978 120.400 -0.442 0.000 2.317 246 D HA -0.031 4.619 4.640 0.016 0.000 0.211 246 D C -0.233 175.753 176.300 -0.524 0.000 0.966 246 D CA 0.535 54.223 54.000 -0.519 0.000 0.876 246 D CB 0.075 40.471 40.800 -0.672 0.000 0.927 246 D HN 0.132 nan 8.370 nan 0.000 0.519 247 F N 0.764 120.674 119.950 -0.066 0.000 2.399 247 F HA 0.464 5.000 4.527 0.015 0.000 0.334 247 F C 0.641 176.362 175.800 -0.132 0.000 1.097 247 F CA -0.987 56.944 58.000 -0.115 0.000 1.076 247 F CB 1.278 40.183 39.000 -0.159 0.000 1.162 247 F HN -0.372 nan 8.300 nan 0.000 0.495 248 E N 1.821 122.041 120.200 0.033 0.000 2.314 248 E HA 0.568 4.927 4.350 0.016 0.000 0.272 248 E C -1.879 174.654 176.600 -0.111 0.000 0.884 248 E CA -0.499 55.878 56.400 -0.039 0.000 0.753 248 E CB 1.590 31.267 29.700 -0.038 0.000 1.213 248 E HN 0.412 nan 8.360 nan 0.000 0.432 249 I N 3.397 123.898 120.570 -0.114 0.000 2.406 249 I HA 0.360 4.540 4.170 0.016 0.000 0.290 249 I C -0.729 175.360 176.117 -0.048 0.000 0.999 249 I CA -0.531 60.681 61.300 -0.147 0.000 1.124 249 I CB 1.490 39.359 38.000 -0.218 0.000 1.289 249 I HN 0.670 nan 8.210 nan 0.000 0.441 250 E N 3.790 123.975 120.200 -0.025 0.000 2.256 250 E HA 0.506 4.866 4.350 0.016 0.000 0.267 250 E C 0.345 176.982 176.600 0.061 0.000 0.892 250 E CA -0.606 55.806 56.400 0.021 0.000 0.775 250 E CB 2.028 31.734 29.700 0.010 0.000 1.207 250 E HN 0.807 nan 8.360 nan 0.000 0.420 251 G N 1.976 110.821 108.800 0.075 0.000 2.160 251 G HA2 -0.319 3.651 3.960 0.016 0.000 0.251 251 G HA3 -0.319 3.651 3.960 0.016 0.000 0.251 251 G C -0.451 174.538 174.900 0.148 0.000 1.008 251 G CA 0.456 45.609 45.100 0.089 0.000 0.724 251 G HN 0.486 nan 8.290 nan 0.000 0.514 252 Y N 1.168 121.471 120.300 0.005 0.000 2.477 252 Y HA 0.531 5.091 4.550 0.017 0.000 0.349 252 Y C 0.100 176.010 175.900 0.016 0.000 0.977 252 Y CA -1.560 56.545 58.100 0.007 0.000 1.214 252 Y CB 1.191 39.645 38.460 -0.011 0.000 1.124 252 Y HN 0.126 nan 8.280 nan 0.000 0.521 253 D N 8.693 128.964 120.400 -0.214 0.000 2.795 253 D HA 0.281 4.931 4.640 0.016 0.000 0.335 253 D C -2.803 173.330 176.300 -0.278 0.000 1.262 253 D CA -1.945 51.927 54.000 -0.214 0.000 0.885 253 D CB 0.470 41.233 40.800 -0.062 0.000 1.047 253 D HN 0.272 nan 8.370 nan 0.000 0.500 254 P HA 0.060 nan 4.420 nan 0.000 0.272 254 P C -0.003 177.267 177.300 -0.051 0.000 1.230 254 P CA -0.106 62.762 63.100 -0.386 0.000 0.788 254 P CB 1.052 32.334 31.700 -0.696 0.000 0.949 255 H N 0.534 119.529 119.070 -0.124 0.000 2.660 255 H HA 0.163 4.729 4.556 0.016 0.000 0.374 255 H C -1.707 173.594 175.328 -0.046 0.000 1.291 255 H CA -1.543 54.470 56.048 -0.060 0.000 1.437 255 H CB -0.365 29.387 29.762 -0.017 0.000 1.509 255 H HN 0.317 nan 8.280 nan 0.000 0.614 256 P HA -0.062 nan 4.420 nan 0.000 0.266 256 P C 0.018 177.365 177.300 0.078 0.000 1.193 256 P CA 0.154 63.284 63.100 0.050 0.000 0.770 256 P CB 0.362 32.080 31.700 0.031 0.000 0.836 257 G N 1.894 110.734 108.800 0.065 0.000 2.636 257 G HA2 0.433 4.403 3.960 0.016 0.000 0.246 257 G HA3 0.433 4.403 3.960 0.016 0.000 0.246 257 G C -0.660 174.303 174.900 0.105 0.000 1.216 257 G CA -0.412 44.736 45.100 0.081 0.000 0.854 257 G HN 0.430 nan 8.290 nan 0.000 0.572 258 I N 1.140 121.797 120.570 0.146 0.000 2.468 258 I HA 0.240 4.420 4.170 0.016 0.000 0.285 258 I C -0.256 176.011 176.117 0.250 0.000 1.039 258 I CA -0.919 60.505 61.300 0.206 0.000 1.074 258 I CB 2.033 40.220 38.000 0.311 0.000 1.228 258 I HN 0.179 nan 8.210 nan 0.000 0.436 259 K N 4.604 125.097 120.400 0.154 0.000 2.185 259 K HA 0.832 5.162 4.320 0.016 0.000 0.271 259 K C -0.431 176.228 176.600 0.100 0.000 1.013 259 K CA -0.390 55.977 56.287 0.133 0.000 0.943 259 K CB 2.117 34.662 32.500 0.075 0.000 0.998 259 K HN 0.737 nan 8.250 nan 0.000 0.468 260 A N 3.029 125.912 122.820 0.105 0.000 2.589 260 A HA 0.494 4.824 4.320 0.016 0.000 0.296 260 A C -2.701 174.945 177.584 0.102 0.000 1.062 260 A CA -1.244 50.801 52.037 0.012 0.000 0.686 260 A CB 1.305 20.129 19.000 -0.294 0.000 1.282 260 A HN 0.498 nan 8.150 nan 0.000 0.404 261 P HA 0.337 nan 4.420 nan 0.000 0.276 261 P C -0.336 177.097 177.300 0.223 0.000 1.230 261 P CA -0.032 63.149 63.100 0.136 0.000 0.776 261 P CB 1.445 33.191 31.700 0.078 0.000 0.888 262 V N 3.037 123.046 119.914 0.158 0.000 2.567 262 V HA 0.501 4.631 4.120 0.016 0.000 0.289 262 V C 0.115 176.234 176.094 0.042 0.000 1.049 262 V CA -0.611 61.791 62.300 0.170 0.000 0.969 262 V CB 0.924 32.905 31.823 0.264 0.000 0.995 262 V HN 0.790 nan 8.190 nan 0.000 0.471 263 A N 7.743 130.490 122.820 -0.122 0.000 2.354 263 A HA 0.597 4.927 4.320 0.016 0.000 0.281 263 A C -0.023 177.649 177.584 0.147 0.000 1.174 263 A CA -0.364 51.568 52.037 -0.175 0.000 0.828 263 A CB -0.147 18.476 19.000 -0.628 0.000 1.099 263 A HN 0.813 nan 8.150 nan 0.000 0.516 264 I N 0.000 120.662 120.570 0.154 0.000 2.984 264 I HA 0.000 4.180 4.170 0.016 0.000 0.288 264 I CA 0.000 61.478 61.300 0.297 0.000 1.566 264 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494