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 2pf6_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVRLSVPPLV EVMRGKSVIL DcTPTGTHDH YMLEWFLTDR SGARPRLASA DATA SEQUENCE EMQGSELQVT MHDTRGRSPP YQLDSQGRLV LAEAQVGDER DYVcVVRAGA DATA SEQUENCE AGTAEATARL NVFAKPEATE VSPNKGTLSV MEDSAQEIAT cNSRNGNPAP DATA SEQUENCE KITWYRNGQR LEVPVEMNPE GYMTSRTVRE ASGLLSLTST LYLRLRKDDR DATA SEQUENCE DASFHcAAHY SLPEGRHGRL DSPTFHLTLH Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.544 176.600 -0.093 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 2 V N 4.344 124.187 119.914 -0.119 0.000 2.585 2 V HA 0.352 4.481 4.120 0.015 0.000 0.296 2 V C -0.455 175.577 176.094 -0.103 0.000 1.035 2 V CA 0.743 62.961 62.300 -0.137 0.000 1.084 2 V CB 0.354 32.083 31.823 -0.157 0.000 0.953 2 V HN 0.634 nan 8.190 nan 0.000 0.483 3 R N 5.315 125.754 120.500 -0.103 0.000 2.795 3 R HA 0.724 5.073 4.340 0.015 0.000 0.275 3 R C -1.438 174.812 176.300 -0.083 0.000 0.981 3 R CA -0.800 55.252 56.100 -0.079 0.000 0.917 3 R CB 2.150 32.415 30.300 -0.059 0.000 1.202 3 R HN 0.668 nan 8.270 nan 0.000 0.469 4 L N 0.380 121.563 121.223 -0.067 0.000 2.381 4 L HA 0.498 4.847 4.340 0.015 0.000 0.268 4 L C -0.147 176.702 176.870 -0.035 0.000 0.997 4 L CA -0.480 54.324 54.840 -0.061 0.000 0.818 4 L CB 2.325 44.338 42.059 -0.076 0.000 1.310 4 L HN 0.636 nan 8.230 nan 0.000 0.416 5 S N 2.041 117.729 115.700 -0.020 0.000 2.701 5 S HA 0.167 4.646 4.470 0.015 0.000 0.228 5 S C -0.344 174.267 174.600 0.019 0.000 0.948 5 S CA -0.525 57.675 58.200 -0.001 0.000 1.129 5 S CB 0.175 63.374 63.200 -0.002 0.000 1.352 5 S HN 0.421 nan 8.310 nan 0.000 0.446 6 V N 1.327 121.257 119.914 0.028 0.000 3.061 6 V HA 0.406 4.535 4.120 0.015 0.000 0.306 6 V C -2.237 173.901 176.094 0.074 0.000 1.118 6 V CA -1.159 61.182 62.300 0.068 0.000 1.231 6 V CB -0.537 31.349 31.823 0.104 0.000 0.956 6 V HN 0.513 nan 8.190 nan 0.000 0.499 7 P HA 0.131 nan 4.420 nan 0.000 0.260 7 P C -2.027 175.328 177.300 0.091 0.000 1.185 7 P CA -0.984 62.162 63.100 0.077 0.000 0.763 7 P CB 0.186 31.931 31.700 0.076 0.000 0.776 8 P HA -0.083 nan 4.420 nan 0.000 0.218 8 P C 0.358 177.715 177.300 0.094 0.000 1.148 8 P CA 1.205 64.352 63.100 0.079 0.000 0.822 8 P CB 0.344 32.079 31.700 0.059 0.000 0.784 9 L N -0.657 120.621 121.223 0.092 0.000 2.436 9 L HA 0.480 4.829 4.340 0.015 0.000 0.268 9 L C -1.300 175.632 176.870 0.104 0.000 0.974 9 L CA -0.930 53.972 54.840 0.104 0.000 0.826 9 L CB 2.569 44.686 42.059 0.098 0.000 1.291 9 L HN -0.382 nan 8.230 nan 0.000 0.406 10 V N 3.729 123.714 119.914 0.119 0.000 2.709 10 V HA 0.597 4.727 4.120 0.015 0.000 0.308 10 V C -0.774 175.405 176.094 0.141 0.000 1.062 10 V CA -0.648 61.715 62.300 0.105 0.000 0.901 10 V CB 2.034 33.902 31.823 0.075 0.000 1.003 10 V HN 0.778 nan 8.190 nan 0.000 0.425 11 E N 2.307 122.593 120.200 0.144 0.000 2.222 11 E HA 0.771 5.130 4.350 0.015 0.000 0.267 11 E C -1.476 175.224 176.600 0.166 0.000 0.884 11 E CA -0.596 55.944 56.400 0.234 0.000 0.764 11 E CB 3.039 32.874 29.700 0.225 0.000 1.169 11 E HN 0.398 nan 8.360 nan 0.000 0.413 12 V N 3.183 123.232 119.914 0.227 0.000 3.087 12 V HA 0.401 4.530 4.120 0.015 0.000 0.306 12 V C -1.370 174.844 176.094 0.201 0.000 1.187 12 V CA -0.863 61.524 62.300 0.146 0.000 0.999 12 V CB 2.258 34.129 31.823 0.080 0.000 1.049 12 V HN 0.644 nan 8.190 nan 0.000 0.431 13 M N 4.328 124.005 119.600 0.127 0.000 2.249 13 M HA 0.459 4.948 4.480 0.015 0.000 0.351 13 M C 0.159 176.509 176.300 0.083 0.000 1.180 13 M CA -0.127 55.250 55.300 0.128 0.000 1.127 13 M CB 0.581 33.228 32.600 0.079 0.000 1.546 13 M HN 0.735 nan 8.290 nan 0.000 0.461 14 R N 0.640 121.186 120.500 0.076 0.000 2.585 14 R HA 0.223 4.572 4.340 0.015 0.000 0.275 14 R C 0.955 177.264 176.300 0.016 0.000 1.018 14 R CA 1.499 57.621 56.100 0.035 0.000 1.072 14 R CB 0.134 30.446 30.300 0.019 0.000 0.953 14 R HN 0.958 nan 8.270 nan 0.000 0.419 15 G N 2.838 111.639 108.800 0.003 0.000 2.284 15 G HA2 -0.300 3.669 3.960 0.015 0.000 0.247 15 G HA3 -0.300 3.669 3.960 0.015 0.000 0.247 15 G C 0.029 174.925 174.900 -0.007 0.000 1.012 15 G CA 0.463 45.558 45.100 -0.007 0.000 0.618 15 G HN 0.588 nan 8.290 nan 0.000 0.521 16 K N 0.518 120.920 120.400 0.003 0.000 2.179 16 K HA 0.658 4.987 4.320 0.015 0.000 0.238 16 K C 0.035 176.629 176.600 -0.010 0.000 1.033 16 K CA -0.038 56.249 56.287 -0.001 0.000 0.926 16 K CB 0.849 33.355 32.500 0.010 0.000 1.151 16 K HN 0.182 nan 8.250 nan 0.000 0.492 17 S N 0.068 115.759 115.700 -0.016 0.000 2.568 17 S HA 0.543 5.022 4.470 0.015 0.000 0.302 17 S C -1.293 173.290 174.600 -0.029 0.000 1.082 17 S CA -0.855 57.327 58.200 -0.030 0.000 1.009 17 S CB 2.007 65.186 63.200 -0.035 0.000 1.069 17 S HN 0.335 nan 8.310 nan 0.000 0.500 18 V N 2.829 122.715 119.914 -0.047 0.000 3.012 18 V HA 0.594 4.723 4.120 0.015 0.000 0.307 18 V C -1.832 174.209 176.094 -0.088 0.000 1.166 18 V CA -0.728 61.541 62.300 -0.052 0.000 0.974 18 V CB 1.816 33.617 31.823 -0.036 0.000 1.040 18 V HN 0.880 nan 8.190 nan 0.000 0.428 19 I N 5.925 126.448 120.570 -0.079 0.000 2.404 19 I HA 0.464 4.644 4.170 0.015 0.000 0.293 19 I C -0.740 175.316 176.117 -0.103 0.000 0.992 19 I CA -0.632 60.606 61.300 -0.104 0.000 1.149 19 I CB 1.819 39.784 38.000 -0.059 0.000 1.315 19 I HN 0.378 nan 8.210 nan 0.000 0.446 20 L N 5.171 126.282 121.223 -0.187 0.000 2.272 20 L HA 0.362 4.711 4.340 0.015 0.000 0.289 20 L C -0.243 176.664 176.870 0.062 0.000 1.032 20 L CA -0.522 54.249 54.840 -0.115 0.000 0.810 20 L CB 1.115 42.991 42.059 -0.304 0.000 1.205 20 L HN 0.528 nan 8.230 nan 0.000 0.422 21 D N 2.104 122.606 120.400 0.169 0.000 2.339 21 D HA 0.256 4.906 4.640 0.015 0.000 0.245 21 D C -0.909 175.600 176.300 0.348 0.000 1.115 21 D CA -0.016 54.119 54.000 0.225 0.000 0.917 21 D CB 1.418 42.296 40.800 0.129 0.000 1.192 21 D HN 0.523 nan 8.370 nan 0.000 0.428 22 c N 3.166 121.931 118.600 0.276 0.000 3.309 22 c HA 0.366 4.945 4.570 0.015 0.000 0.335 22 c C -1.012 173.124 174.090 0.077 0.000 1.018 22 c CA -0.382 56.024 56.329 0.129 0.000 1.326 22 c CB -0.667 41.841 42.510 -0.002 0.000 1.752 22 c HN 0.579 nan 8.230 nan 0.000 0.567 23 T N 7.026 121.605 114.554 0.042 0.000 2.853 23 T HA 0.410 4.769 4.350 0.015 0.000 0.317 23 T C -2.416 172.256 174.700 -0.048 0.000 1.059 23 T CA -0.543 61.566 62.100 0.016 0.000 0.954 23 T CB 1.062 69.947 68.868 0.028 0.000 0.994 23 T HN 0.629 nan 8.240 nan 0.000 0.479 24 P HA 0.202 nan 4.420 nan 0.000 0.276 24 P C -0.140 177.051 177.300 -0.182 0.000 1.235 24 P CA -0.318 62.667 63.100 -0.191 0.000 0.772 24 P CB 0.469 31.951 31.700 -0.363 0.000 0.871 25 T N -1.033 113.439 114.554 -0.137 0.000 2.795 25 T HA 0.575 4.934 4.350 0.015 0.000 0.282 25 T C 0.914 175.535 174.700 -0.132 0.000 0.980 25 T CA 0.058 62.092 62.100 -0.111 0.000 1.012 25 T CB 1.057 69.885 68.868 -0.067 0.000 0.936 25 T HN 0.725 nan 8.240 nan 0.000 0.457 26 G N 2.347 111.070 108.800 -0.129 0.000 2.179 26 G HA2 -0.180 3.789 3.960 0.015 0.000 0.220 26 G HA3 -0.180 3.789 3.960 0.015 0.000 0.220 26 G C 0.230 174.993 174.900 -0.229 0.000 0.990 26 G CA 0.012 45.030 45.100 -0.136 0.000 0.646 26 G HN 1.446 nan 8.290 nan 0.000 0.517 27 T N -1.407 112.983 114.554 -0.274 0.000 2.882 27 T HA 0.665 5.024 4.350 0.015 0.000 0.287 27 T C 0.750 175.335 174.700 -0.193 0.000 1.014 27 T CA 0.290 62.182 62.100 -0.347 0.000 1.049 27 T CB 1.552 70.093 68.868 -0.544 0.000 1.001 27 T HN 0.448 nan 8.240 nan 0.000 0.525 28 H N 0.451 119.531 119.070 0.017 0.000 3.109 28 H HA 0.279 4.846 4.556 0.018 0.000 0.190 28 H C 0.896 176.311 175.328 0.144 0.000 1.535 28 H CA -0.730 55.359 56.048 0.067 0.000 1.670 28 H CB 0.174 29.978 29.762 0.070 0.000 1.373 28 H HN 0.621 nan 8.280 nan 0.000 0.920 29 D N -1.236 119.358 120.400 0.324 0.000 2.264 29 D HA -0.037 4.612 4.640 0.015 0.000 0.208 29 D C -0.045 176.435 176.300 0.301 0.000 0.966 29 D CA 1.303 55.454 54.000 0.252 0.000 0.864 29 D CB 0.151 41.056 40.800 0.174 0.000 0.933 29 D HN 0.320 nan 8.370 nan 0.000 0.499 30 H N -0.931 118.272 119.070 0.221 0.000 2.679 30 H HA 0.448 5.014 4.556 0.016 0.000 0.360 30 H C -1.403 174.078 175.328 0.254 0.000 1.105 30 H CA -1.033 55.104 56.048 0.149 0.000 1.196 30 H CB 0.752 30.567 29.762 0.088 0.000 1.636 30 H HN -0.067 nan 8.280 nan 0.000 0.531 31 Y N 2.523 122.598 120.300 -0.376 0.000 2.662 31 Y HA 0.402 4.960 4.550 0.014 0.000 0.334 31 Y C -1.901 173.833 175.900 -0.277 0.000 1.185 31 Y CA -1.467 56.495 58.100 -0.231 0.000 1.074 31 Y CB 0.599 38.995 38.460 -0.108 0.000 1.330 31 Y HN 0.665 nan 8.280 nan 0.000 0.458 32 M N 3.562 123.121 119.600 -0.069 0.000 2.423 32 M HA 0.700 5.189 4.480 0.015 0.000 0.335 32 M C -2.060 174.253 176.300 0.022 0.000 1.177 32 M CA -0.921 54.326 55.300 -0.088 0.000 1.038 32 M CB 1.542 34.131 32.600 -0.018 0.000 1.641 32 M HN 0.805 nan 8.290 nan 0.000 0.455 33 L N 3.723 124.930 121.223 -0.027 0.000 2.406 33 L HA 0.566 4.915 4.340 0.015 0.000 0.272 33 L C -1.389 175.453 176.870 -0.047 0.000 0.980 33 L CA -0.156 54.676 54.840 -0.014 0.000 0.831 33 L CB 1.535 43.605 42.059 0.018 0.000 1.253 33 L HN 0.772 nan 8.230 nan 0.000 0.406 34 E N 3.542 123.687 120.200 -0.091 0.000 2.222 34 E HA 0.317 4.676 4.350 0.015 0.000 0.267 34 E C -1.850 174.600 176.600 -0.250 0.000 0.884 34 E CA -0.517 55.808 56.400 -0.124 0.000 0.764 34 E CB 1.919 31.595 29.700 -0.039 0.000 1.169 34 E HN 0.412 nan 8.360 nan 0.000 0.413 35 W N 2.555 123.698 121.300 -0.261 0.000 2.551 35 W HA 0.501 5.163 4.660 0.003 0.000 0.330 35 W C -0.683 175.565 176.519 -0.452 0.000 1.063 35 W CA -0.356 56.883 57.345 -0.176 0.000 1.222 35 W CB 0.938 30.331 29.460 -0.112 0.000 1.349 35 W HN 0.406 nan 8.180 nan 0.000 0.536 36 F N 2.653 122.776 119.950 0.288 0.000 2.578 36 F HA 0.526 5.063 4.527 0.017 0.000 0.311 36 F C -0.227 175.644 175.800 0.118 0.000 1.094 36 F CA -1.001 57.079 58.000 0.134 0.000 0.923 36 F CB 1.162 40.194 39.000 0.054 0.000 1.230 36 F HN -0.123 nan 8.300 nan 0.000 0.450 37 L N 1.516 122.839 121.223 0.165 0.000 2.379 37 L HA 0.599 4.948 4.340 0.015 0.000 0.269 37 L C -0.080 176.797 176.870 0.011 0.000 1.084 37 L CA -0.643 54.180 54.840 -0.028 0.000 0.802 37 L CB 1.901 43.917 42.059 -0.070 0.000 1.175 37 L HN 0.691 nan 8.230 nan 0.000 0.448 38 T N -2.216 112.293 114.554 -0.074 0.000 2.794 38 T HA 0.296 4.655 4.350 0.015 0.000 0.280 38 T C -0.552 174.119 174.700 -0.048 0.000 0.987 38 T CA -0.880 61.194 62.100 -0.042 0.000 0.993 38 T CB 1.906 70.745 68.868 -0.049 0.000 0.939 38 T HN 0.485 nan 8.240 nan 0.000 0.449 39 D N 1.115 121.502 120.400 -0.021 0.000 2.277 39 D HA 0.199 4.848 4.640 0.015 0.000 0.250 39 D C 1.120 177.410 176.300 -0.016 0.000 1.032 39 D CA -0.897 53.094 54.000 -0.015 0.000 0.947 39 D CB 1.577 42.377 40.800 -0.000 0.000 1.159 39 D HN 0.625 nan 8.370 nan 0.000 0.460 40 R N 0.736 121.228 120.500 -0.013 0.000 2.170 40 R HA -0.154 4.195 4.340 0.015 0.000 0.242 40 R C 1.798 178.092 176.300 -0.009 0.000 1.145 40 R CA 1.901 57.995 56.100 -0.011 0.000 0.984 40 R CB -0.087 30.208 30.300 -0.008 0.000 0.869 40 R HN 0.450 nan 8.270 nan 0.000 0.455 41 S N -1.796 113.899 115.700 -0.007 0.000 2.522 41 S HA 0.110 4.589 4.470 0.015 0.000 0.227 41 S C 1.414 176.007 174.600 -0.011 0.000 0.986 41 S CA 0.559 58.755 58.200 -0.007 0.000 0.929 41 S CB 0.538 63.736 63.200 -0.003 0.000 0.769 41 S HN 0.592 nan 8.310 nan 0.000 0.529 42 G N 0.946 109.738 108.800 -0.014 0.000 2.234 42 G HA2 -0.125 3.844 3.960 0.015 0.000 0.235 42 G HA3 -0.125 3.844 3.960 0.015 0.000 0.235 42 G C 0.354 175.241 174.900 -0.023 0.000 0.997 42 G CA -0.095 44.992 45.100 -0.021 0.000 0.623 42 G HN 1.303 nan 8.290 nan 0.000 0.514 43 A N 0.326 123.138 122.820 -0.013 0.000 2.520 43 A HA 0.588 4.918 4.320 0.015 0.000 0.235 43 A C 0.768 178.354 177.584 0.004 0.000 1.065 43 A CA 0.726 52.759 52.037 -0.006 0.000 0.764 43 A CB 0.130 19.134 19.000 0.007 0.000 1.002 43 A HN 0.543 nan 8.150 nan 0.000 0.502 44 R N 2.333 122.843 120.500 0.017 0.000 2.402 44 R HA 0.279 4.629 4.340 0.015 0.000 0.290 44 R C -2.694 173.727 176.300 0.201 0.000 1.321 44 R CA -1.569 54.576 56.100 0.075 0.000 1.283 44 R CB 0.989 31.272 30.300 -0.029 0.000 1.111 44 R HN 0.583 nan 8.270 nan 0.000 0.578 45 P HA -0.015 nan 4.420 nan 0.000 0.268 45 P C -0.563 176.844 177.300 0.179 0.000 1.205 45 P CA -0.106 63.081 63.100 0.144 0.000 0.771 45 P CB 0.924 32.671 31.700 0.078 0.000 0.858 46 R N 2.879 123.428 120.500 0.082 0.000 2.410 46 R HA 0.292 4.642 4.340 0.015 0.000 0.288 46 R C 0.721 176.929 176.300 -0.155 0.000 1.051 46 R CA -0.470 55.492 56.100 -0.230 0.000 1.021 46 R CB 0.425 30.575 30.300 -0.250 0.000 1.032 46 R HN 0.494 nan 8.270 nan 0.000 0.481 47 L N 2.125 123.209 121.223 -0.233 0.000 2.467 47 L HA 0.405 4.754 4.340 0.015 0.000 0.213 47 L C 0.355 177.191 176.870 -0.055 0.000 1.053 47 L CA 0.258 54.997 54.840 -0.168 0.000 0.847 47 L CB 0.499 42.357 42.059 -0.335 0.000 1.075 47 L HN 0.706 nan 8.230 nan 0.000 0.479 48 A N -0.401 122.406 122.820 -0.022 0.000 2.605 48 A HA 0.616 4.946 4.320 0.015 0.000 0.294 48 A C -1.030 176.605 177.584 0.086 0.000 1.062 48 A CA -0.285 51.793 52.037 0.069 0.000 0.682 48 A CB 1.397 20.437 19.000 0.067 0.000 1.278 48 A HN 0.016 nan 8.150 nan 0.000 0.410 49 S N 0.232 116.015 115.700 0.139 0.000 2.538 49 S HA 0.903 5.382 4.470 0.015 0.000 0.288 49 S C -0.504 174.130 174.600 0.058 0.000 1.108 49 S CA -0.053 58.197 58.200 0.084 0.000 0.971 49 S CB 1.784 65.051 63.200 0.112 0.000 1.041 49 S HN 2.346 nan 8.310 nan 0.000 0.483 50 A N 2.131 124.963 122.820 0.020 0.000 2.381 50 A HA 0.686 5.015 4.320 0.015 0.000 0.299 50 A C -0.655 176.863 177.584 -0.111 0.000 1.049 50 A CA -0.717 51.306 52.037 -0.022 0.000 0.715 50 A CB 1.042 20.044 19.000 0.003 0.000 1.222 50 A HN 0.856 nan 8.150 nan 0.000 0.428 51 E N 1.627 121.748 120.200 -0.131 0.000 2.130 51 E HA 0.312 4.671 4.350 0.015 0.000 0.284 51 E C -0.731 175.676 176.600 -0.322 0.000 1.018 51 E CA -0.377 55.876 56.400 -0.245 0.000 0.817 51 E CB 1.199 30.818 29.700 -0.135 0.000 1.078 51 E HN 0.597 nan 8.360 nan 0.000 0.396 52 M N 3.860 123.105 119.600 -0.592 0.000 2.063 52 M HA 0.072 4.561 4.480 0.015 0.000 0.348 52 M C -0.870 175.168 176.300 -0.437 0.000 1.180 52 M CA 0.117 55.077 55.300 -0.566 0.000 1.059 52 M CB 0.831 32.849 32.600 -0.971 0.000 1.544 52 M HN 0.290 nan 8.290 nan 0.000 0.447 53 Q N 4.874 124.585 119.800 -0.148 0.000 2.560 53 Q HA 0.519 4.869 4.340 0.015 0.000 0.238 53 Q C 0.483 176.518 176.000 0.058 0.000 1.079 53 Q CA 0.442 56.278 55.803 0.056 0.000 0.866 53 Q CB 0.282 29.125 28.738 0.175 0.000 1.153 53 Q HN 1.097 nan 8.270 nan 0.000 0.530 54 G N 1.976 110.823 108.800 0.079 0.000 2.652 54 G HA2 -0.352 3.617 3.960 0.015 0.000 0.278 54 G HA3 -0.352 3.617 3.960 0.015 0.000 0.278 54 G C 0.310 175.250 174.900 0.067 0.000 1.263 54 G CA 0.263 45.413 45.100 0.083 0.000 0.966 54 G HN 0.915 nan 8.290 nan 0.000 0.544 55 S N 0.416 116.143 115.700 0.045 0.000 2.601 55 S HA 0.589 5.068 4.470 0.015 0.000 0.244 55 S C 0.075 174.686 174.600 0.018 0.000 1.001 55 S CA 0.908 59.131 58.200 0.039 0.000 0.984 55 S CB 1.052 64.275 63.200 0.038 0.000 0.842 55 S HN 0.775 nan 8.310 nan 0.000 0.474 56 E N 0.909 121.109 120.200 -0.000 0.000 2.224 56 E HA 0.560 4.920 4.350 0.015 0.000 0.265 56 E C -1.841 174.733 176.600 -0.043 0.000 0.878 56 E CA -0.800 55.594 56.400 -0.011 0.000 0.759 56 E CB 1.341 31.042 29.700 0.001 0.000 1.164 56 E HN 0.246 nan 8.360 nan 0.000 0.414 57 L N 4.090 125.290 121.223 -0.038 0.000 2.305 57 L HA 0.312 4.661 4.340 0.015 0.000 0.284 57 L C -1.053 175.793 176.870 -0.040 0.000 1.013 57 L CA -0.315 54.489 54.840 -0.059 0.000 0.819 57 L CB 1.473 43.510 42.059 -0.038 0.000 1.227 57 L HN 0.502 nan 8.230 nan 0.000 0.417 58 Q N 4.849 124.620 119.800 -0.049 0.000 2.368 58 Q HA 0.404 4.753 4.340 0.015 0.000 0.256 58 Q C -0.913 175.073 176.000 -0.024 0.000 0.980 58 Q CA -0.470 55.316 55.803 -0.027 0.000 0.887 58 Q CB 2.024 30.752 28.738 -0.016 0.000 1.221 58 Q HN 0.406 nan 8.270 nan 0.000 0.458 59 V N 2.611 122.515 119.914 -0.018 0.000 2.539 59 V HA 0.502 4.632 4.120 0.015 0.000 0.292 59 V C 0.126 176.200 176.094 -0.033 0.000 1.045 59 V CA -0.294 61.998 62.300 -0.013 0.000 0.945 59 V CB 1.822 33.641 31.823 -0.006 0.000 0.993 59 V HN 0.717 nan 8.190 nan 0.000 0.464 60 T N 5.464 119.990 114.554 -0.047 0.000 2.879 60 T HA 0.538 4.897 4.350 0.015 0.000 0.290 60 T C -0.548 173.992 174.700 -0.266 0.000 0.993 60 T CA -0.645 61.362 62.100 -0.153 0.000 0.975 60 T CB 1.396 70.199 68.868 -0.109 0.000 0.981 60 T HN 0.343 nan 8.240 nan 0.000 0.439 61 M N 3.300 122.703 119.600 -0.329 0.000 2.209 61 M HA 0.368 4.857 4.480 0.015 0.000 0.355 61 M C 0.497 176.524 176.300 -0.455 0.000 1.171 61 M CA -0.473 54.669 55.300 -0.264 0.000 1.069 61 M CB 0.562 33.100 32.600 -0.103 0.000 1.622 61 M HN 0.676 nan 8.290 nan 0.000 0.459 62 H N -0.652 118.411 119.070 -0.011 0.000 3.233 62 H HA 0.123 4.688 4.556 0.015 0.000 0.263 62 H C -0.514 174.815 175.328 0.002 0.000 1.168 62 H CA -0.305 55.736 56.048 -0.012 0.000 1.159 62 H CB 0.635 30.374 29.762 -0.039 0.000 1.593 62 H HN 0.644 nan 8.280 nan 0.000 0.580 63 D N 2.120 122.580 120.400 0.100 0.000 2.502 63 D HA -0.062 4.587 4.640 0.015 0.000 0.249 63 D C 1.401 177.766 176.300 0.108 0.000 1.188 63 D CA 0.596 54.661 54.000 0.109 0.000 0.890 63 D CB 0.977 41.901 40.800 0.207 0.000 1.140 63 D HN 0.288 nan 8.370 nan 0.000 0.505 64 T N 1.173 115.784 114.554 0.095 0.000 3.069 64 T HA 0.135 4.494 4.350 0.015 0.000 0.252 64 T C 1.534 176.281 174.700 0.078 0.000 1.053 64 T CA -0.258 61.889 62.100 0.079 0.000 0.964 64 T CB 0.181 69.088 68.868 0.066 0.000 1.005 64 T HN 0.243 nan 8.240 nan 0.000 0.532 65 R N 1.536 122.098 120.500 0.102 0.000 2.112 65 R HA 0.357 4.706 4.340 0.015 0.000 0.216 65 R C 1.351 177.707 176.300 0.093 0.000 1.080 65 R CA 0.894 57.053 56.100 0.099 0.000 0.996 65 R CB -0.656 29.719 30.300 0.124 0.000 0.902 65 R HN 0.602 nan 8.270 nan 0.000 0.449 66 G N 1.480 110.352 108.800 0.119 0.000 2.895 66 G HA2 -0.209 3.760 3.960 0.015 0.000 0.686 66 G HA3 -0.209 3.760 3.960 0.015 0.000 0.686 66 G C -0.896 174.016 174.900 0.019 0.000 1.108 66 G CA -0.361 44.778 45.100 0.065 0.000 0.761 66 G HN 0.300 nan 8.290 nan 0.000 0.611 67 R N 0.484 120.938 120.500 -0.076 0.000 2.643 67 R HA 0.668 5.017 4.340 0.015 0.000 0.269 67 R C -0.987 175.207 176.300 -0.176 0.000 1.037 67 R CA -0.575 55.406 56.100 -0.199 0.000 0.894 67 R CB 1.613 31.584 30.300 -0.549 0.000 1.238 67 R HN 0.781 nan 8.270 nan 0.000 0.459 68 S N 4.218 119.831 115.700 -0.146 0.000 2.605 68 S HA 0.474 4.953 4.470 0.015 0.000 0.308 68 S C -2.423 172.105 174.600 -0.120 0.000 1.113 68 S CA -1.108 57.022 58.200 -0.116 0.000 1.049 68 S CB 1.903 65.060 63.200 -0.073 0.000 1.001 68 S HN 0.483 nan 8.310 nan 0.000 0.480 69 P HA 0.361 nan 4.420 nan 0.000 0.274 69 P C -2.868 174.318 177.300 -0.189 0.000 1.256 69 P CA -1.512 61.515 63.100 -0.122 0.000 0.795 69 P CB -0.715 30.927 31.700 -0.097 0.000 1.038 70 P HA 0.043 nan 4.420 nan 0.000 0.270 70 P C -0.512 176.669 177.300 -0.199 0.000 1.227 70 P CA 0.307 63.305 63.100 -0.171 0.000 0.788 70 P CB -0.063 31.599 31.700 -0.063 0.000 0.926 71 Y N 0.227 120.496 120.300 -0.052 0.000 2.511 71 Y HA 0.169 4.730 4.550 0.018 0.000 0.332 71 Y C 1.247 177.092 175.900 -0.093 0.000 1.177 71 Y CA 0.916 58.966 58.100 -0.083 0.000 1.422 71 Y CB 0.112 38.526 38.460 -0.077 0.000 1.271 71 Y HN 0.283 nan 8.280 nan 0.000 0.550 72 Q N 2.531 122.354 119.800 0.037 0.000 2.377 72 Q HA 0.602 4.951 4.340 0.015 0.000 0.271 72 Q C -1.361 174.605 176.000 -0.058 0.000 1.077 72 Q CA -0.882 54.912 55.803 -0.016 0.000 0.820 72 Q CB 2.344 31.061 28.738 -0.036 0.000 1.347 72 Q HN 0.556 nan 8.270 nan 0.000 0.444 73 L N 2.714 123.914 121.223 -0.038 0.000 2.296 73 L HA 0.354 4.703 4.340 0.015 0.000 0.286 73 L C -0.206 176.658 176.870 -0.010 0.000 1.023 73 L CA -0.852 53.969 54.840 -0.031 0.000 0.812 73 L CB 1.213 43.286 42.059 0.024 0.000 1.223 73 L HN 0.771 nan 8.230 nan 0.000 0.421 74 D N 0.647 121.043 120.400 -0.006 0.000 2.414 74 D HA 0.014 4.663 4.640 0.015 0.000 0.259 74 D C 1.135 177.450 176.300 0.025 0.000 1.269 74 D CA -0.246 53.757 54.000 0.006 0.000 1.028 74 D CB 0.540 41.342 40.800 0.002 0.000 1.093 74 D HN 0.467 nan 8.370 nan 0.000 0.545 75 S N -1.567 114.146 115.700 0.022 0.000 2.474 75 S HA -0.176 4.303 4.470 0.015 0.000 0.235 75 S C 1.304 175.927 174.600 0.038 0.000 0.997 75 S CA 0.545 58.759 58.200 0.024 0.000 0.949 75 S CB -0.365 62.846 63.200 0.018 0.000 0.766 75 S HN 0.459 nan 8.310 nan 0.000 0.517 76 Q N 0.480 120.315 119.800 0.057 0.000 2.356 76 Q HA 0.305 4.654 4.340 0.015 0.000 0.205 76 Q C 1.418 177.490 176.000 0.120 0.000 0.901 76 Q CA 0.681 56.534 55.803 0.084 0.000 0.938 76 Q CB 0.253 29.043 28.738 0.087 0.000 1.081 76 Q HN 0.772 nan 8.270 nan 0.000 0.517 77 G N 1.550 110.423 108.800 0.121 0.000 2.141 77 G HA2 -0.262 3.707 3.960 0.015 0.000 0.231 77 G HA3 -0.262 3.707 3.960 0.015 0.000 0.231 77 G C -0.040 175.054 174.900 0.325 0.000 0.984 77 G CA -0.281 44.935 45.100 0.194 0.000 0.660 77 G HN 0.234 nan 8.290 nan 0.000 0.525 78 R N -0.435 120.190 120.500 0.208 0.000 2.438 78 R HA 0.464 4.813 4.340 0.015 0.000 0.287 78 R C 0.280 176.530 176.300 -0.084 0.000 1.077 78 R CA -0.670 55.542 56.100 0.187 0.000 1.034 78 R CB 0.945 31.307 30.300 0.104 0.000 0.993 78 R HN 0.200 nan 8.270 nan 0.000 0.459 79 L N 3.764 124.690 121.223 -0.495 0.000 2.361 79 L HA 0.116 4.465 4.340 0.015 0.000 0.278 79 L C -0.710 175.898 176.870 -0.436 0.000 1.113 79 L CA 0.187 54.555 54.840 -0.786 0.000 0.849 79 L CB 1.131 42.202 42.059 -1.646 0.000 1.155 79 L HN 0.282 nan 8.230 nan 0.000 0.452 80 V N 7.225 126.983 119.914 -0.259 0.000 2.394 80 V HA 0.324 4.453 4.120 0.015 0.000 0.282 80 V C 0.140 176.153 176.094 -0.134 0.000 1.031 80 V CA -0.461 61.741 62.300 -0.163 0.000 0.881 80 V CB 1.425 33.188 31.823 -0.099 0.000 0.982 80 V HN 0.560 nan 8.190 nan 0.000 0.451 81 L N 5.254 126.395 121.223 -0.137 0.000 2.435 81 L HA 0.580 4.929 4.340 0.015 0.000 0.253 81 L C 0.596 177.409 176.870 -0.094 0.000 1.087 81 L CA -0.368 54.402 54.840 -0.116 0.000 0.950 81 L CB 1.046 43.024 42.059 -0.135 0.000 1.304 81 L HN 0.704 nan 8.230 nan 0.000 0.453 82 A N 1.936 124.700 122.820 -0.093 0.000 2.450 82 A HA 0.244 4.573 4.320 0.015 0.000 0.255 82 A C 0.821 178.361 177.584 -0.073 0.000 1.096 82 A CA 0.147 52.139 52.037 -0.074 0.000 0.778 82 A CB 0.125 19.083 19.000 -0.070 0.000 1.031 82 A HN 0.830 nan 8.150 nan 0.000 0.494 83 E N 0.209 120.378 120.200 -0.052 0.000 2.260 83 E HA -0.149 4.210 4.350 0.015 0.000 0.204 83 E C 0.277 176.852 176.600 -0.042 0.000 1.319 83 E CA 0.082 56.455 56.400 -0.044 0.000 0.679 83 E CB -1.410 28.260 29.700 -0.050 0.000 1.158 83 E HN 1.479 nan 8.360 nan 0.000 0.376 84 A N 2.268 125.071 122.820 -0.029 0.000 2.561 84 A HA 0.165 4.494 4.320 0.015 0.000 0.234 84 A C 0.366 177.947 177.584 -0.005 0.000 1.055 84 A CA 0.751 52.780 52.037 -0.013 0.000 0.756 84 A CB 0.397 19.402 19.000 0.008 0.000 0.986 84 A HN 0.484 nan 8.150 nan 0.000 0.505 85 Q N 0.727 120.529 119.800 0.002 0.000 2.484 85 Q HA 0.387 4.736 4.340 0.015 0.000 0.285 85 Q C 0.719 176.729 176.000 0.017 0.000 1.097 85 Q CA -0.843 54.961 55.803 0.002 0.000 0.802 85 Q CB 1.851 30.583 28.738 -0.010 0.000 1.444 85 Q HN 0.542 nan 8.270 nan 0.000 0.429 86 V N 1.420 121.338 119.914 0.006 0.000 2.720 86 V HA -0.144 3.985 4.120 0.015 0.000 0.256 86 V C 1.502 177.605 176.094 0.016 0.000 1.082 86 V CA 2.710 65.011 62.300 0.002 0.000 1.101 86 V CB -0.536 31.279 31.823 -0.012 0.000 0.693 86 V HN 0.991 nan 8.190 nan 0.000 0.479 87 G N -0.992 107.822 108.800 0.023 0.000 2.509 87 G HA2 -0.175 3.795 3.960 0.015 0.000 0.218 87 G HA3 -0.175 3.795 3.960 0.015 0.000 0.218 87 G C 1.120 176.065 174.900 0.074 0.000 1.124 87 G CA 0.760 45.881 45.100 0.036 0.000 0.776 87 G HN 0.587 nan 8.290 nan 0.000 0.547 88 D N 0.121 120.583 120.400 0.104 0.000 2.355 88 D HA -0.015 4.634 4.640 0.015 0.000 0.218 88 D C 0.882 177.321 176.300 0.231 0.000 1.004 88 D CA 0.138 54.267 54.000 0.216 0.000 0.880 88 D CB 0.220 41.140 40.800 0.199 0.000 0.911 88 D HN 0.454 nan 8.370 nan 0.000 0.528 89 E N 1.670 121.937 120.200 0.113 0.000 1.881 89 E HA 0.118 4.477 4.350 0.015 0.000 0.264 89 E C -0.218 176.404 176.600 0.037 0.000 1.243 89 E CA 0.096 56.544 56.400 0.081 0.000 0.965 89 E CB 0.102 29.808 29.700 0.010 0.000 1.055 89 E HN 0.081 nan 8.360 nan 0.000 0.412 90 R N 2.445 122.963 120.500 0.030 0.000 2.829 90 R HA 0.317 4.666 4.340 0.015 0.000 0.267 90 R C -1.161 175.055 176.300 -0.141 0.000 1.051 90 R CA -1.010 55.020 56.100 -0.116 0.000 0.927 90 R CB 0.760 30.899 30.300 -0.267 0.000 1.292 90 R HN 0.291 nan 8.270 nan 0.000 0.445 91 D N 0.483 120.775 120.400 -0.180 0.000 2.264 91 D HA 0.288 4.938 4.640 0.015 0.000 0.249 91 D C -0.871 175.271 176.300 -0.263 0.000 1.070 91 D CA 0.369 54.321 54.000 -0.081 0.000 0.912 91 D CB 1.045 41.840 40.800 -0.009 0.000 1.193 91 D HN 0.251 nan 8.370 nan 0.000 0.427 92 Y N -0.211 120.184 120.300 0.158 0.000 2.391 92 Y HA 0.352 4.910 4.550 0.014 0.000 0.341 92 Y C -0.084 175.991 175.900 0.292 0.000 0.965 92 Y CA -0.933 57.316 58.100 0.247 0.000 1.067 92 Y CB 1.955 40.579 38.460 0.274 0.000 1.199 92 Y HN -0.019 nan 8.280 nan 0.000 0.450 93 V N 2.974 123.140 119.914 0.420 0.000 2.417 93 V HA 0.338 4.467 4.120 0.015 0.000 0.291 93 V C -0.529 175.658 176.094 0.154 0.000 1.024 93 V CA -0.895 61.548 62.300 0.239 0.000 0.861 93 V CB 1.594 33.495 31.823 0.130 0.000 0.985 93 V HN 0.946 nan 8.190 nan 0.000 0.436 94 c N 6.243 124.722 118.600 -0.201 0.000 2.319 94 c HA 0.813 5.392 4.570 0.015 0.000 0.335 94 c C -0.160 173.772 174.090 -0.264 0.000 1.274 94 c CA -0.149 55.797 56.329 -0.637 0.000 1.806 94 c CB 0.455 42.322 42.510 -1.071 0.000 2.329 94 c HN 0.720 nan 8.230 nan 0.000 0.524 95 V N 6.738 126.554 119.914 -0.162 0.000 2.540 95 V HA 0.526 4.655 4.120 0.015 0.000 0.302 95 V C -0.347 175.706 176.094 -0.068 0.000 1.035 95 V CA -0.464 61.801 62.300 -0.058 0.000 0.873 95 V CB 1.716 33.581 31.823 0.070 0.000 0.992 95 V HN 0.705 nan 8.190 nan 0.000 0.428 96 V N 5.665 125.543 119.914 -0.060 0.000 2.417 96 V HA 0.528 4.657 4.120 0.015 0.000 0.291 96 V C -0.054 176.043 176.094 0.004 0.000 1.024 96 V CA -0.753 61.538 62.300 -0.013 0.000 0.861 96 V CB 1.782 33.569 31.823 -0.060 0.000 0.985 96 V HN 0.838 nan 8.190 nan 0.000 0.436 97 R N 3.665 124.195 120.500 0.051 0.000 2.275 97 R HA 0.648 4.997 4.340 0.015 0.000 0.326 97 R C 0.235 176.583 176.300 0.079 0.000 0.973 97 R CA -0.354 55.773 56.100 0.045 0.000 0.854 97 R CB 1.517 31.846 30.300 0.048 0.000 1.156 97 R HN 0.781 nan 8.270 nan 0.000 0.487 98 A N 2.617 125.460 122.820 0.038 0.000 2.630 98 A HA 0.443 4.772 4.320 0.015 0.000 0.290 98 A C 1.055 178.668 177.584 0.048 0.000 1.267 98 A CA 0.119 52.182 52.037 0.044 0.000 0.950 98 A CB -0.061 18.889 19.000 -0.084 0.000 1.144 98 A HN 0.961 nan 8.150 nan 0.000 0.527 99 G N 0.129 108.969 108.800 0.067 0.000 2.574 99 G HA2 -0.079 3.890 3.960 0.015 0.000 0.286 99 G HA3 -0.079 3.890 3.960 0.015 0.000 0.286 99 G C 1.442 176.364 174.900 0.037 0.000 1.212 99 G CA 0.865 46.006 45.100 0.068 0.000 0.979 99 G HN 1.573 nan 8.290 nan 0.000 0.557 100 A N -0.437 122.415 122.820 0.052 0.000 2.093 100 A HA 0.185 4.514 4.320 0.015 0.000 0.222 100 A C 2.851 180.442 177.584 0.012 0.000 1.162 100 A CA 3.371 55.434 52.037 0.043 0.000 0.655 100 A CB -0.844 18.200 19.000 0.073 0.000 0.805 100 A HN 2.300 nan 8.150 nan 0.000 0.461 101 A N -1.838 120.962 122.820 -0.034 0.000 2.167 101 A HA 0.456 4.785 4.320 0.015 0.000 0.214 101 A C 1.502 179.033 177.584 -0.088 0.000 1.151 101 A CA 1.480 53.445 52.037 -0.120 0.000 0.735 101 A CB -0.795 18.012 19.000 -0.321 0.000 0.802 101 A HN 2.133 nan 8.150 nan 0.000 0.467 102 G N -2.657 106.112 108.800 -0.051 0.000 2.409 102 G HA2 0.206 4.175 3.960 0.015 0.000 0.421 102 G HA3 0.206 4.175 3.960 0.015 0.000 0.421 102 G C -0.508 174.368 174.900 -0.041 0.000 1.259 102 G CA -0.340 44.736 45.100 -0.041 0.000 1.011 102 G HN 0.718 nan 8.290 nan 0.000 0.497 103 T N 0.458 114.988 114.554 -0.041 0.000 3.011 103 T HA 0.788 5.147 4.350 0.015 0.000 0.303 103 T C -0.042 174.628 174.700 -0.050 0.000 0.997 103 T CA 0.592 62.669 62.100 -0.038 0.000 1.007 103 T CB 1.315 70.168 68.868 -0.025 0.000 1.017 103 T HN 1.952 nan 8.240 nan 0.000 0.443 104 A N 3.287 126.071 122.820 -0.060 0.000 2.365 104 A HA 0.845 5.174 4.320 0.015 0.000 0.318 104 A C -0.514 177.025 177.584 -0.074 0.000 1.091 104 A CA -0.771 51.226 52.037 -0.067 0.000 0.763 104 A CB 1.258 20.213 19.000 -0.076 0.000 1.248 104 A HN 0.749 nan 8.150 nan 0.000 0.442 105 E N -0.035 120.122 120.200 -0.072 0.000 2.244 105 E HA 0.713 5.072 4.350 0.015 0.000 0.266 105 E C -0.710 175.852 176.600 -0.063 0.000 0.914 105 E CA -0.853 55.501 56.400 -0.078 0.000 0.794 105 E CB 2.375 32.025 29.700 -0.082 0.000 1.210 105 E HN 0.897 nan 8.360 nan 0.000 0.414 106 A N 1.447 124.231 122.820 -0.060 0.000 2.517 106 A HA 0.542 4.871 4.320 0.015 0.000 0.297 106 A C -0.893 176.701 177.584 0.017 0.000 1.050 106 A CA -0.654 51.368 52.037 -0.025 0.000 0.694 106 A CB 1.810 20.792 19.000 -0.029 0.000 1.277 106 A HN 0.431 nan 8.150 nan 0.000 0.400 107 T N 1.425 116.008 114.554 0.049 0.000 2.855 107 T HA 0.735 5.094 4.350 0.015 0.000 0.281 107 T C -0.106 174.674 174.700 0.134 0.000 1.007 107 T CA 0.134 62.292 62.100 0.097 0.000 1.009 107 T CB 1.644 70.551 68.868 0.065 0.000 0.983 107 T HN 1.511 nan 8.240 nan 0.000 0.455 108 A N 2.891 125.837 122.820 0.211 0.000 2.335 108 A HA 0.689 5.018 4.320 0.015 0.000 0.304 108 A C -0.208 177.527 177.584 0.252 0.000 1.118 108 A CA -0.806 51.366 52.037 0.225 0.000 0.757 108 A CB 0.918 20.080 19.000 0.270 0.000 1.188 108 A HN 0.783 nan 8.150 nan 0.000 0.460 109 R N 2.242 122.851 120.500 0.181 0.000 2.265 109 R HA 0.512 4.862 4.340 0.015 0.000 0.314 109 R C -1.322 175.095 176.300 0.195 0.000 1.053 109 R CA -0.507 55.694 56.100 0.168 0.000 0.931 109 R CB 0.670 31.035 30.300 0.108 0.000 1.024 109 R HN 0.634 nan 8.270 nan 0.000 0.457 110 L N 4.555 125.926 121.223 0.247 0.000 2.287 110 L HA 0.403 4.752 4.340 0.015 0.000 0.287 110 L C -1.234 175.727 176.870 0.152 0.000 1.022 110 L CA -0.095 54.878 54.840 0.221 0.000 0.814 110 L CB 1.511 43.745 42.059 0.293 0.000 1.217 110 L HN 0.655 nan 8.230 nan 0.000 0.420 111 N N 3.651 122.427 118.700 0.127 0.000 2.408 111 N HA 0.541 5.290 4.740 0.015 0.000 0.280 111 N C -1.366 174.164 175.510 0.032 0.000 1.002 111 N CA -0.744 52.318 53.050 0.020 0.000 0.907 111 N CB 2.109 40.594 38.487 -0.002 0.000 1.161 111 N HN 0.341 nan 8.380 nan 0.000 0.488 112 V N 3.509 123.367 119.914 -0.095 0.000 2.311 112 V HA 0.321 4.450 4.120 0.015 0.000 0.275 112 V C -0.653 175.375 176.094 -0.111 0.000 1.022 112 V CA -0.595 61.701 62.300 -0.006 0.000 0.830 112 V CB -0.386 31.447 31.823 0.015 0.000 1.012 112 V HN 0.562 nan 8.190 nan 0.000 0.452 113 F N 3.280 123.258 119.950 0.047 0.000 2.424 113 F HA 0.647 5.182 4.527 0.014 0.000 0.356 113 F C 0.774 176.592 175.800 0.029 0.000 1.110 113 F CA -0.242 57.791 58.000 0.054 0.000 1.161 113 F CB 1.205 40.252 39.000 0.078 0.000 1.115 113 F HN 0.521 nan 8.300 nan 0.000 0.507 114 A N 4.604 127.493 122.820 0.114 0.000 2.288 114 A HA 0.418 4.748 4.320 0.015 0.000 0.320 114 A C -0.307 177.260 177.584 -0.028 0.000 1.217 114 A CA -0.909 51.152 52.037 0.039 0.000 0.840 114 A CB 0.683 19.680 19.000 -0.005 0.000 1.179 114 A HN 0.755 nan 8.150 nan 0.000 0.504 115 K N 3.932 124.274 120.400 -0.096 0.000 2.349 115 K HA 0.361 4.690 4.320 0.015 0.000 0.288 115 K C -2.462 173.950 176.600 -0.313 0.000 1.058 115 K CA -1.315 54.768 56.287 -0.339 0.000 0.953 115 K CB 0.354 32.706 32.500 -0.247 0.000 0.997 115 K HN 0.377 nan 8.250 nan 0.000 0.477 116 P HA -0.004 nan 4.420 nan 0.000 0.271 116 P C -0.863 176.330 177.300 -0.179 0.000 1.233 116 P CA -0.188 62.774 63.100 -0.230 0.000 0.789 116 P CB 0.504 32.080 31.700 -0.207 0.000 0.951 117 E N 0.109 120.245 120.200 -0.106 0.000 2.408 117 E HA 0.279 4.638 4.350 0.015 0.000 0.259 117 E C 0.171 176.729 176.600 -0.070 0.000 1.110 117 E CA -0.523 55.831 56.400 -0.076 0.000 0.929 117 E CB 0.210 29.879 29.700 -0.051 0.000 0.971 117 E HN 0.475 nan 8.360 nan 0.000 0.438 118 A N 2.283 125.072 122.820 -0.052 0.000 2.608 118 A HA -0.059 4.270 4.320 0.015 0.000 0.239 118 A C 0.132 177.696 177.584 -0.035 0.000 1.018 118 A CA 0.333 52.347 52.037 -0.038 0.000 0.766 118 A CB -0.264 18.719 19.000 -0.029 0.000 0.928 118 A HN 0.507 nan 8.150 nan 0.000 0.512 119 T N 3.750 118.285 114.554 -0.032 0.000 2.853 119 T HA 0.249 4.608 4.350 0.015 0.000 0.298 119 T C 0.165 174.850 174.700 -0.024 0.000 0.978 119 T CA 0.381 62.461 62.100 -0.034 0.000 1.152 119 T CB 0.129 68.972 68.868 -0.041 0.000 0.914 119 T HN 0.669 nan 8.240 nan 0.000 0.539 120 E N 1.440 121.625 120.200 -0.024 0.000 2.204 120 E HA 0.559 4.919 4.350 0.015 0.000 0.276 120 E C -0.946 175.646 176.600 -0.014 0.000 0.974 120 E CA -0.772 55.619 56.400 -0.014 0.000 0.815 120 E CB 2.231 31.922 29.700 -0.015 0.000 1.119 120 E HN 0.280 nan 8.360 nan 0.000 0.393 121 V N 2.119 122.030 119.914 -0.004 0.000 2.588 121 V HA 0.313 4.442 4.120 0.015 0.000 0.304 121 V C -1.165 174.878 176.094 -0.084 0.000 1.042 121 V CA -0.366 61.922 62.300 -0.020 0.000 0.877 121 V CB 1.979 33.836 31.823 0.055 0.000 0.996 121 V HN 0.647 nan 8.190 nan 0.000 0.425 122 S N 8.599 124.229 115.700 -0.116 0.000 2.528 122 S HA 0.487 4.966 4.470 0.015 0.000 0.303 122 S C -2.698 171.740 174.600 -0.270 0.000 1.123 122 S CA -0.963 57.148 58.200 -0.149 0.000 1.138 122 S CB 1.143 64.291 63.200 -0.086 0.000 0.984 122 S HN 0.700 nan 8.310 nan 0.000 0.474 123 P HA 0.086 nan 4.420 nan 0.000 0.269 123 P C -0.183 176.975 177.300 -0.236 0.000 1.209 123 P CA -0.425 62.380 63.100 -0.491 0.000 0.776 123 P CB 0.373 31.811 31.700 -0.437 0.000 0.876 124 N N 2.545 121.118 118.700 -0.211 0.000 2.406 124 N HA -0.010 4.739 4.740 0.015 0.000 0.265 124 N C 0.216 175.710 175.510 -0.028 0.000 1.203 124 N CA 0.405 53.388 53.050 -0.112 0.000 0.945 124 N CB -0.087 38.325 38.487 -0.124 0.000 1.165 124 N HN 0.228 nan 8.380 nan 0.000 0.485 125 K N 1.783 122.191 120.400 0.013 0.000 2.372 125 K HA 0.184 4.513 4.320 0.015 0.000 0.200 125 K C 1.178 177.901 176.600 0.205 0.000 1.022 125 K CA -0.026 56.320 56.287 0.099 0.000 1.125 125 K CB 0.721 33.260 32.500 0.066 0.000 0.855 125 K HN 0.592 nan 8.250 nan 0.000 0.524 126 G N 0.290 109.160 108.800 0.118 0.000 2.747 126 G HA2 -0.100 3.869 3.960 0.015 0.000 0.202 126 G HA3 -0.100 3.869 3.960 0.015 0.000 0.202 126 G C 1.182 176.039 174.900 -0.072 0.000 1.090 126 G CA 0.483 45.587 45.100 0.007 0.000 0.779 126 G HN 0.318 nan 8.290 nan 0.000 0.535 127 T N -1.581 113.019 114.554 0.077 0.000 3.130 127 T HA 0.403 4.762 4.350 0.015 0.000 0.288 127 T C 0.534 175.313 174.700 0.130 0.000 0.936 127 T CA -0.401 61.733 62.100 0.057 0.000 0.897 127 T CB -0.164 68.707 68.868 0.006 0.000 1.178 127 T HN 0.001 nan 8.240 nan 0.000 0.543 128 L N 3.553 124.889 121.223 0.187 0.000 2.416 128 L HA 0.613 4.962 4.340 0.015 0.000 0.272 128 L C 0.388 177.286 176.870 0.047 0.000 1.161 128 L CA -0.250 54.630 54.840 0.067 0.000 0.845 128 L CB 0.793 42.852 42.059 0.000 0.000 1.119 128 L HN 0.494 nan 8.230 nan 0.000 0.464 129 S N 1.219 116.905 115.700 -0.023 0.000 2.579 129 S HA 0.304 4.783 4.470 0.015 0.000 0.272 129 S C -0.065 174.466 174.600 -0.116 0.000 1.141 129 S CA -0.770 57.369 58.200 -0.101 0.000 0.843 129 S CB 1.910 65.064 63.200 -0.076 0.000 1.122 129 S HN 0.273 nan 8.310 nan 0.000 0.468 130 V N 1.521 121.325 119.914 -0.183 0.000 2.878 130 V HA 0.026 4.155 4.120 0.015 0.000 0.250 130 V C 2.044 178.086 176.094 -0.086 0.000 1.075 130 V CA 1.694 63.920 62.300 -0.123 0.000 1.096 130 V CB -0.303 31.439 31.823 -0.135 0.000 0.724 130 V HN 0.927 nan 8.190 nan 0.000 0.467 131 M N 0.824 120.363 119.600 -0.102 0.000 2.108 131 M HA -0.017 4.472 4.480 0.015 0.000 0.261 131 M C 1.020 177.301 176.300 -0.031 0.000 1.066 131 M CA 1.369 56.636 55.300 -0.055 0.000 1.107 131 M CB -0.653 31.918 32.600 -0.049 0.000 1.356 131 M HN 0.346 nan 8.290 nan 0.000 0.406 132 E N 0.807 120.989 120.200 -0.030 0.000 2.373 132 E HA 0.021 4.380 4.350 0.015 0.000 0.267 132 E C 0.034 176.629 176.600 -0.008 0.000 1.032 132 E CA 0.337 56.729 56.400 -0.014 0.000 0.889 132 E CB 0.584 30.279 29.700 -0.009 0.000 0.984 132 E HN 0.282 nan 8.360 nan 0.000 0.425 133 D N 0.983 121.382 120.400 -0.001 0.000 2.354 133 D HA 0.005 4.655 4.640 0.015 0.000 0.209 133 D C 0.092 176.398 176.300 0.010 0.000 1.015 133 D CA 0.358 54.360 54.000 0.004 0.000 0.867 133 D CB -0.066 40.736 40.800 0.004 0.000 0.933 133 D HN 0.424 nan 8.370 nan 0.000 0.520 134 S N 0.217 115.924 115.700 0.012 0.000 2.580 134 S HA 0.292 4.771 4.470 0.015 0.000 0.261 134 S C 0.534 175.156 174.600 0.036 0.000 1.366 134 S CA -0.664 57.549 58.200 0.021 0.000 0.996 134 S CB 0.999 64.210 63.200 0.019 0.000 0.902 134 S HN 0.128 nan 8.310 nan 0.000 0.566 135 A N 1.697 124.553 122.820 0.060 0.000 2.437 135 A HA 0.322 4.651 4.320 0.015 0.000 0.303 135 A C 0.471 178.133 177.584 0.131 0.000 1.324 135 A CA -0.646 51.446 52.037 0.093 0.000 0.983 135 A CB -0.506 18.586 19.000 0.153 0.000 1.142 135 A HN 0.790 nan 8.150 nan 0.000 0.541 136 Q N 1.149 120.993 119.800 0.073 0.000 2.306 136 Q HA 0.177 4.526 4.340 0.015 0.000 0.241 136 Q C -0.047 175.958 176.000 0.008 0.000 0.948 136 Q CA -0.349 55.489 55.803 0.058 0.000 0.886 136 Q CB 1.328 30.061 28.738 -0.008 0.000 1.227 136 Q HN 0.806 nan 8.270 nan 0.000 0.457 137 E N 2.156 122.328 120.200 -0.046 0.000 2.220 137 E HA -0.042 4.317 4.350 0.015 0.000 0.272 137 E C 0.314 176.692 176.600 -0.370 0.000 1.099 137 E CA -0.254 55.906 56.400 -0.400 0.000 0.907 137 E CB 0.435 29.980 29.700 -0.257 0.000 1.022 137 E HN 0.496 nan 8.360 nan 0.000 0.428 138 I N 3.156 123.420 120.570 -0.510 0.000 2.429 138 I HA 0.154 4.333 4.170 0.015 0.000 0.247 138 I C 0.932 176.805 176.117 -0.408 0.000 1.099 138 I CA 0.872 61.918 61.300 -0.424 0.000 1.422 138 I CB -1.074 36.607 38.000 -0.532 0.000 1.112 138 I HN 0.527 nan 8.210 nan 0.000 0.430 139 A N -0.454 122.070 122.820 -0.494 0.000 2.567 139 A HA 0.619 4.949 4.320 0.015 0.000 0.291 139 A C -0.842 176.611 177.584 -0.218 0.000 1.048 139 A CA -0.439 51.366 52.037 -0.387 0.000 0.661 139 A CB 0.594 19.299 19.000 -0.491 0.000 1.288 139 A HN 0.032 nan 8.150 nan 0.000 0.424 140 T N 0.599 115.132 114.554 -0.034 0.000 2.812 140 T HA 0.524 4.883 4.350 0.015 0.000 0.282 140 T C -0.740 174.071 174.700 0.184 0.000 0.990 140 T CA -0.266 61.891 62.100 0.096 0.000 0.960 140 T CB 1.066 69.931 68.868 -0.004 0.000 0.948 140 T HN 1.087 nan 8.240 nan 0.000 0.438 141 c N 4.288 123.048 118.600 0.265 0.000 2.341 141 c HA 0.571 5.151 4.570 0.015 0.000 0.338 141 c C -0.149 173.959 174.090 0.029 0.000 1.257 141 c CA -0.653 55.704 56.329 0.047 0.000 1.883 141 c CB -0.356 42.027 42.510 -0.211 0.000 2.334 141 c HN 0.824 nan 8.230 nan 0.000 0.524 142 N N 2.919 121.615 118.700 -0.007 0.000 2.399 142 N HA 0.286 5.036 4.740 0.015 0.000 0.280 142 N C -1.382 174.117 175.510 -0.017 0.000 1.008 142 N CA 0.044 53.092 53.050 -0.003 0.000 0.894 142 N CB 1.958 40.443 38.487 -0.004 0.000 1.273 142 N HN 0.674 nan 8.380 nan 0.000 0.486 143 S N 2.464 118.158 115.700 -0.009 0.000 2.667 143 S HA 0.328 4.807 4.470 0.015 0.000 0.304 143 S C -0.324 174.267 174.600 -0.015 0.000 1.135 143 S CA -0.696 57.495 58.200 -0.016 0.000 1.125 143 S CB 0.325 63.524 63.200 -0.001 0.000 0.996 143 S HN 0.494 nan 8.310 nan 0.000 0.474 144 R N 3.551 124.035 120.500 -0.027 0.000 2.368 144 R HA 0.381 4.730 4.340 0.015 0.000 0.302 144 R C -0.252 176.025 176.300 -0.037 0.000 1.002 144 R CA -0.201 55.884 56.100 -0.025 0.000 0.929 144 R CB 0.282 30.569 30.300 -0.023 0.000 1.073 144 R HN 0.735 nan 8.270 nan 0.000 0.464 145 N N 1.270 119.953 118.700 -0.028 0.000 2.681 145 N HA -0.149 4.600 4.740 0.015 0.000 0.259 145 N C -0.779 174.704 175.510 -0.045 0.000 1.066 145 N CA 1.284 54.315 53.050 -0.032 0.000 0.717 145 N CB -0.920 37.548 38.487 -0.033 0.000 0.885 145 N HN 0.837 nan 8.380 nan 0.000 0.547 146 G N -0.185 108.593 108.800 -0.036 0.000 2.667 146 G HA2 0.690 4.659 3.960 0.015 0.000 0.310 146 G HA3 0.690 4.659 3.960 0.015 0.000 0.310 146 G C -0.430 174.463 174.900 -0.013 0.000 1.259 146 G CA -0.421 44.656 45.100 -0.038 0.000 1.019 146 G HN 0.344 nan 8.290 nan 0.000 0.496 147 N N -0.400 118.302 118.700 0.003 0.000 2.929 147 N HA 0.368 5.117 4.740 0.015 0.000 0.245 147 N C -2.977 172.522 175.510 -0.018 0.000 1.081 147 N CA -0.719 52.321 53.050 -0.018 0.000 1.048 147 N CB 2.509 40.965 38.487 -0.053 0.000 1.629 147 N HN 0.199 nan 8.380 nan 0.000 0.598 148 P HA 0.231 nan 4.420 nan 0.000 0.282 148 P C -0.811 176.524 177.300 0.060 0.000 1.286 148 P CA -0.462 62.641 63.100 0.006 0.000 0.777 148 P CB 0.381 32.095 31.700 0.023 0.000 1.184 149 A N 1.101 123.953 122.820 0.053 0.000 2.520 149 A HA 0.313 4.643 4.320 0.015 0.000 0.245 149 A C -1.777 175.870 177.584 0.105 0.000 1.072 149 A CA -0.599 51.478 52.037 0.066 0.000 0.761 149 A CB -1.417 17.615 19.000 0.054 0.000 1.004 149 A HN 0.394 nan 8.150 nan 0.000 0.499 150 P HA 0.366 nan 4.420 nan 0.000 0.277 150 P C -0.797 176.588 177.300 0.141 0.000 1.271 150 P CA -0.336 62.865 63.100 0.168 0.000 0.795 150 P CB 0.770 32.573 31.700 0.171 0.000 1.101 151 K N 0.317 120.821 120.400 0.174 0.000 2.259 151 K HA 0.546 4.875 4.320 0.015 0.000 0.252 151 K C -0.391 176.329 176.600 0.200 0.000 0.936 151 K CA -0.815 55.567 56.287 0.159 0.000 0.810 151 K CB 1.315 33.893 32.500 0.130 0.000 1.143 151 K HN 0.315 nan 8.250 nan 0.000 0.427 152 I N 2.401 123.056 120.570 0.141 0.000 2.392 152 I HA 0.293 4.473 4.170 0.015 0.000 0.295 152 I C 0.439 176.600 176.117 0.074 0.000 0.985 152 I CA -0.386 60.954 61.300 0.066 0.000 1.221 152 I CB 1.296 39.293 38.000 -0.004 0.000 1.366 152 I HN 0.744 nan 8.210 nan 0.000 0.467 153 T N 1.059 115.615 114.554 0.004 0.000 2.916 153 T HA 0.651 5.010 4.350 0.015 0.000 0.292 153 T C -1.238 173.265 174.700 -0.329 0.000 1.055 153 T CA -0.779 61.294 62.100 -0.044 0.000 1.009 153 T CB 1.691 70.600 68.868 0.069 0.000 1.118 153 T HN 0.394 nan 8.240 nan 0.000 0.497 154 W N 0.371 121.556 121.300 -0.191 0.000 2.666 154 W HA 0.683 5.353 4.660 0.015 0.000 0.334 154 W C -1.234 174.988 176.519 -0.496 0.000 1.051 154 W CA -0.852 56.408 57.345 -0.143 0.000 1.224 154 W CB 1.480 30.926 29.460 -0.023 0.000 1.405 154 W HN 0.660 nan 8.180 nan 0.000 0.513 155 Y N 1.391 121.696 120.300 0.008 0.000 2.485 155 Y HA 0.588 5.147 4.550 0.015 0.000 0.345 155 Y C 0.024 175.871 175.900 -0.089 0.000 0.998 155 Y CA -1.463 56.544 58.100 -0.155 0.000 1.059 155 Y CB 2.132 40.253 38.460 -0.565 0.000 1.234 155 Y HN 0.236 nan 8.280 nan 0.000 0.461 156 R N 2.533 123.009 120.500 -0.040 0.000 2.476 156 R HA 0.323 4.672 4.340 0.015 0.000 0.305 156 R C -0.758 175.411 176.300 -0.218 0.000 0.965 156 R CA -0.417 55.475 56.100 -0.346 0.000 0.867 156 R CB 0.472 30.553 30.300 -0.364 0.000 1.176 156 R HN 0.918 nan 8.270 nan 0.000 0.447 157 N N 2.949 121.493 118.700 -0.260 0.000 2.735 157 N HA -0.203 4.546 4.740 0.015 0.000 0.248 157 N C 0.452 175.950 175.510 -0.019 0.000 1.083 157 N CA 1.655 54.629 53.050 -0.128 0.000 0.703 157 N CB -0.993 37.419 38.487 -0.124 0.000 1.005 157 N HN 1.106 nan 8.380 nan 0.000 0.550 158 G N -1.141 107.692 108.800 0.056 0.000 2.159 158 G HA2 -0.326 3.643 3.960 0.015 0.000 0.256 158 G HA3 -0.326 3.643 3.960 0.015 0.000 0.256 158 G C -0.138 174.861 174.900 0.166 0.000 0.977 158 G CA 0.736 45.905 45.100 0.116 0.000 0.652 158 G HN 0.555 nan 8.290 nan 0.000 0.531 159 Q N -0.960 118.941 119.800 0.169 0.000 2.394 159 Q HA 0.549 4.898 4.340 0.015 0.000 0.273 159 Q C 0.228 176.296 176.000 0.114 0.000 1.089 159 Q CA -1.012 54.891 55.803 0.168 0.000 0.812 159 Q CB 1.759 30.532 28.738 0.059 0.000 1.353 159 Q HN 0.331 nan 8.270 nan 0.000 0.438 160 R N 2.003 122.509 120.500 0.009 0.000 2.522 160 R HA 0.119 4.469 4.340 0.015 0.000 0.284 160 R C -0.877 175.308 176.300 -0.192 0.000 1.032 160 R CA 0.081 55.960 56.100 -0.368 0.000 1.049 160 R CB 0.305 30.422 30.300 -0.304 0.000 0.956 160 R HN 0.581 nan 8.270 nan 0.000 0.422 161 L N 5.406 126.513 121.223 -0.194 0.000 2.261 161 L HA 0.160 4.509 4.340 0.015 0.000 0.289 161 L C -0.030 176.824 176.870 -0.027 0.000 1.059 161 L CA -0.047 54.768 54.840 -0.041 0.000 0.816 161 L CB 0.991 43.086 42.059 0.061 0.000 1.191 161 L HN 0.701 nan 8.230 nan 0.000 0.431 162 E N 5.001 125.191 120.200 -0.018 0.000 1.892 162 E HA 0.111 4.470 4.350 0.015 0.000 0.271 162 E C -0.379 176.237 176.600 0.026 0.000 1.146 162 E CA -0.281 56.117 56.400 -0.005 0.000 1.096 162 E CB 0.513 30.206 29.700 -0.012 0.000 1.155 162 E HN 0.397 nan 8.360 nan 0.000 0.458 163 V N 0.271 120.215 119.914 0.049 0.000 2.539 163 V HA 0.515 4.644 4.120 0.015 0.000 0.292 163 V C -1.884 174.266 176.094 0.092 0.000 1.045 163 V CA -1.943 60.399 62.300 0.069 0.000 0.945 163 V CB 0.981 32.836 31.823 0.054 0.000 0.993 163 V HN 0.244 nan 8.190 nan 0.000 0.464 164 P HA 0.364 nan 4.420 nan 0.000 0.282 164 P C 0.713 178.108 177.300 0.158 0.000 1.287 164 P CA -0.094 63.067 63.100 0.102 0.000 0.792 164 P CB 1.712 33.454 31.700 0.070 0.000 1.163 165 V N -3.516 116.475 119.914 0.127 0.000 3.125 165 V HA 0.076 4.205 4.120 0.015 0.000 0.249 165 V C 0.805 176.953 176.094 0.090 0.000 1.113 165 V CA 0.362 62.754 62.300 0.154 0.000 1.106 165 V CB -1.185 30.705 31.823 0.112 0.000 0.768 165 V HN 0.375 nan 8.190 nan 0.000 0.468 166 E N 3.488 123.702 120.200 0.023 0.000 2.414 166 E HA 0.167 4.526 4.350 0.015 0.000 0.263 166 E C 0.249 176.738 176.600 -0.185 0.000 1.000 166 E CA -0.117 56.245 56.400 -0.063 0.000 0.914 166 E CB 0.621 30.295 29.700 -0.042 0.000 0.948 166 E HN 0.726 nan 8.360 nan 0.000 0.444 167 M N 1.745 121.120 119.600 -0.375 0.000 2.243 167 M HA 0.245 4.734 4.480 0.015 0.000 0.341 167 M C -0.475 175.584 176.300 -0.401 0.000 1.130 167 M CA -0.002 54.849 55.300 -0.748 0.000 1.162 167 M CB 0.049 32.231 32.600 -0.696 0.000 1.497 167 M HN 0.555 nan 8.290 nan 0.000 0.456 168 N N 1.737 120.217 118.700 -0.367 0.000 3.043 168 N HA 0.485 5.234 4.740 0.015 0.000 0.243 168 N C -2.824 172.678 175.510 -0.013 0.000 1.347 168 N CA -1.258 51.721 53.050 -0.120 0.000 0.896 168 N CB 0.875 39.339 38.487 -0.039 0.000 1.501 168 N HN 0.400 nan 8.380 nan 0.000 0.504 169 P HA -0.043 nan 4.420 nan 0.000 0.230 169 P C -0.008 177.329 177.300 0.061 0.000 1.158 169 P CA 1.092 64.210 63.100 0.029 0.000 0.769 169 P CB 0.387 32.089 31.700 0.004 0.000 0.807 170 E N -0.201 120.041 120.200 0.070 0.000 2.201 170 E HA 0.257 4.616 4.350 0.015 0.000 0.193 170 E C 1.183 177.834 176.600 0.085 0.000 0.957 170 E CA 0.671 57.110 56.400 0.064 0.000 0.858 170 E CB 0.440 30.167 29.700 0.045 0.000 0.816 170 E HN 0.246 nan 8.360 nan 0.000 0.475 171 G N 0.559 109.443 108.800 0.141 0.000 2.433 171 G HA2 0.403 4.372 3.960 0.015 0.000 0.306 171 G HA3 0.403 4.372 3.960 0.015 0.000 0.306 171 G C -1.643 173.398 174.900 0.234 0.000 1.627 171 G CA -0.585 44.593 45.100 0.129 0.000 0.893 171 G HN 0.066 nan 8.290 nan 0.000 0.648 172 Y N -0.884 119.429 120.300 0.022 0.000 2.713 172 Y HA 0.823 5.382 4.550 0.015 0.000 0.335 172 Y C -0.761 175.174 175.900 0.059 0.000 1.222 172 Y CA -1.733 56.385 58.100 0.031 0.000 1.061 172 Y CB 1.119 39.589 38.460 0.017 0.000 1.314 172 Y HN 0.977 nan 8.280 nan 0.000 0.453 173 M N 1.253 120.916 119.600 0.105 0.000 2.591 173 M HA 0.883 5.373 4.480 0.015 0.000 0.306 173 M C -1.109 175.331 176.300 0.233 0.000 1.190 173 M CA -0.637 54.688 55.300 0.041 0.000 0.889 173 M CB 2.633 35.304 32.600 0.119 0.000 1.728 173 M HN 0.865 nan 8.290 nan 0.000 0.458 174 T N -0.913 113.768 114.554 0.212 0.000 2.948 174 T HA 0.745 5.104 4.350 0.015 0.000 0.285 174 T C -0.330 174.487 174.700 0.194 0.000 1.019 174 T CA -0.734 61.508 62.100 0.237 0.000 1.013 174 T CB 1.654 70.676 68.868 0.257 0.000 1.117 174 T HN 0.862 nan 8.240 nan 0.000 0.533 175 S N 0.344 116.140 115.700 0.159 0.000 2.668 175 S HA 0.570 5.049 4.470 0.015 0.000 0.277 175 S C -1.141 173.521 174.600 0.104 0.000 1.170 175 S CA -0.942 57.339 58.200 0.134 0.000 0.994 175 S CB 1.125 64.400 63.200 0.126 0.000 1.051 175 S HN 0.964 nan 8.310 nan 0.000 0.484 176 R N 2.991 123.546 120.500 0.092 0.000 2.502 176 R HA 0.538 4.887 4.340 0.015 0.000 0.300 176 R C -1.346 174.989 176.300 0.058 0.000 0.984 176 R CA -0.334 55.808 56.100 0.070 0.000 0.882 176 R CB 1.714 32.054 30.300 0.068 0.000 1.180 176 R HN 0.687 nan 8.270 nan 0.000 0.444 177 T N 3.403 117.986 114.554 0.048 0.000 2.771 177 T HA 0.343 4.702 4.350 0.015 0.000 0.281 177 T C -0.546 174.172 174.700 0.030 0.000 0.982 177 T CA -0.502 61.622 62.100 0.039 0.000 0.978 177 T CB 1.649 70.539 68.868 0.038 0.000 0.930 177 T HN 0.201 nan 8.240 nan 0.000 0.447 178 V N 3.951 123.880 119.914 0.025 0.000 2.417 178 V HA 0.458 4.587 4.120 0.015 0.000 0.291 178 V C 0.334 176.436 176.094 0.012 0.000 1.024 178 V CA -0.960 61.351 62.300 0.018 0.000 0.861 178 V CB 1.572 33.405 31.823 0.017 0.000 0.985 178 V HN 0.717 nan 8.190 nan 0.000 0.436 179 R N 3.902 124.408 120.500 0.010 0.000 2.202 179 R HA 0.297 4.647 4.340 0.015 0.000 0.334 179 R C -0.067 176.235 176.300 0.003 0.000 1.036 179 R CA -0.490 55.613 56.100 0.005 0.000 0.878 179 R CB 0.626 30.929 30.300 0.005 0.000 1.067 179 R HN 0.688 nan 8.270 nan 0.000 0.457 180 E N 2.428 122.629 120.200 0.000 0.000 2.371 180 E HA 0.041 4.400 4.350 0.015 0.000 0.257 180 E C 0.768 177.368 176.600 -0.001 0.000 1.134 180 E CA 0.175 56.574 56.400 -0.001 0.000 0.919 180 E CB 0.908 30.606 29.700 -0.004 0.000 1.025 180 E HN 0.748 nan 8.360 nan 0.000 0.438 181 A N 1.440 124.259 122.820 -0.001 0.000 2.076 181 A HA -0.186 4.143 4.320 0.015 0.000 0.220 181 A C 2.011 179.593 177.584 -0.002 0.000 1.160 181 A CA 1.938 53.974 52.037 -0.001 0.000 0.653 181 A CB -0.524 18.476 19.000 -0.001 0.000 0.801 181 A HN 0.536 nan 8.150 nan 0.000 0.455 182 S N -2.297 113.400 115.700 -0.004 0.000 2.522 182 S HA 0.337 4.816 4.470 0.015 0.000 0.227 182 S C 1.544 176.140 174.600 -0.005 0.000 0.986 182 S CA 1.164 59.361 58.200 -0.006 0.000 0.929 182 S CB -0.208 62.986 63.200 -0.009 0.000 0.769 182 S HN 1.851 nan 8.310 nan 0.000 0.529 183 G N 0.588 109.385 108.800 -0.005 0.000 2.213 183 G HA2 -0.203 3.766 3.960 0.015 0.000 0.236 183 G HA3 -0.203 3.766 3.960 0.015 0.000 0.236 183 G C -0.005 174.889 174.900 -0.009 0.000 0.991 183 G CA 0.065 45.162 45.100 -0.005 0.000 0.629 183 G HN 0.506 nan 8.290 nan 0.000 0.517 184 L N 0.699 121.916 121.223 -0.010 0.000 2.464 184 L HA 0.594 4.943 4.340 0.015 0.000 0.264 184 L C 0.790 177.656 176.870 -0.007 0.000 1.199 184 L CA -0.467 54.365 54.840 -0.012 0.000 0.818 184 L CB 0.740 42.790 42.059 -0.015 0.000 1.102 184 L HN 0.085 nan 8.230 nan 0.000 0.473 185 L N 1.247 122.467 121.223 -0.006 0.000 2.313 185 L HA 0.397 4.746 4.340 0.015 0.000 0.283 185 L C -0.420 176.452 176.870 0.004 0.000 1.013 185 L CA -0.158 54.684 54.840 0.003 0.000 0.816 185 L CB 1.720 43.785 42.059 0.009 0.000 1.236 185 L HN 0.517 nan 8.230 nan 0.000 0.419 186 S N 3.690 119.395 115.700 0.008 0.000 2.449 186 S HA 0.564 5.043 4.470 0.015 0.000 0.310 186 S C -0.669 173.944 174.600 0.022 0.000 1.096 186 S CA -0.469 57.736 58.200 0.009 0.000 1.095 186 S CB 1.731 64.934 63.200 0.004 0.000 1.007 186 S HN 0.341 nan 8.310 nan 0.000 0.474 187 L N 3.643 124.882 121.223 0.027 0.000 2.309 187 L HA 0.658 5.007 4.340 0.015 0.000 0.282 187 L C -0.200 176.696 176.870 0.045 0.000 1.036 187 L CA 0.442 55.308 54.840 0.043 0.000 0.806 187 L CB 1.540 43.631 42.059 0.054 0.000 1.220 187 L HN 0.560 nan 8.230 nan 0.000 0.429 188 T N 3.056 117.646 114.554 0.061 0.000 2.861 188 T HA 0.588 4.948 4.350 0.015 0.000 0.287 188 T C -1.142 173.626 174.700 0.114 0.000 1.003 188 T CA -0.515 61.629 62.100 0.072 0.000 0.977 188 T CB 1.390 70.294 68.868 0.059 0.000 0.996 188 T HN 0.624 nan 8.240 nan 0.000 0.448 189 S N 2.194 117.992 115.700 0.164 0.000 2.614 189 S HA 0.644 5.123 4.470 0.015 0.000 0.288 189 S C -0.789 173.994 174.600 0.306 0.000 1.137 189 S CA -0.543 57.812 58.200 0.258 0.000 0.992 189 S CB 1.204 64.612 63.200 0.346 0.000 1.026 189 S HN 0.597 nan 8.310 nan 0.000 0.486 190 T N 4.782 119.418 114.554 0.137 0.000 2.824 190 T HA 0.509 4.869 4.350 0.015 0.000 0.280 190 T C -0.740 173.703 174.700 -0.428 0.000 0.995 190 T CA -0.420 61.597 62.100 -0.138 0.000 1.009 190 T CB 1.116 69.858 68.868 -0.210 0.000 0.955 190 T HN 0.592 nan 8.240 nan 0.000 0.452 191 L N 4.113 124.803 121.223 -0.888 0.000 2.289 191 L HA 0.564 4.913 4.340 0.015 0.000 0.285 191 L C -1.645 174.607 176.870 -1.029 0.000 1.049 191 L CA -0.432 53.724 54.840 -1.140 0.000 0.804 191 L CB 0.242 41.199 42.059 -1.837 0.000 1.195 191 L HN 0.590 nan 8.230 nan 0.000 0.428 192 Y N 5.522 125.424 120.300 -0.663 0.000 2.376 192 Y HA 0.720 5.279 4.550 0.015 0.000 0.340 192 Y C -0.638 175.036 175.900 -0.377 0.000 0.965 192 Y CA -0.583 57.196 58.100 -0.536 0.000 1.078 192 Y CB 1.722 39.722 38.460 -0.767 0.000 1.193 192 Y HN 0.420 nan 8.280 nan 0.000 0.452 193 L N 3.054 124.209 121.223 -0.114 0.000 2.434 193 L HA 0.545 4.894 4.340 0.015 0.000 0.260 193 L C -0.552 176.311 176.870 -0.012 0.000 0.983 193 L CA -1.076 53.728 54.840 -0.059 0.000 0.820 193 L CB 2.583 44.584 42.059 -0.097 0.000 1.361 193 L HN 0.515 nan 8.230 nan 0.000 0.410 194 R N 2.597 123.108 120.500 0.018 0.000 2.316 194 R HA 0.445 4.794 4.340 0.015 0.000 0.314 194 R C -1.203 175.106 176.300 0.014 0.000 1.069 194 R CA -0.409 55.702 56.100 0.019 0.000 0.959 194 R CB 0.395 30.712 30.300 0.028 0.000 0.987 194 R HN 0.550 nan 8.270 nan 0.000 0.446 195 L N 6.120 127.346 121.223 0.005 0.000 2.281 195 L HA 0.384 4.733 4.340 0.015 0.000 0.285 195 L C 0.660 177.540 176.870 0.016 0.000 1.074 195 L CA -0.340 54.508 54.840 0.013 0.000 0.817 195 L CB 1.146 43.203 42.059 -0.003 0.000 1.168 195 L HN 0.614 nan 8.230 nan 0.000 0.434 196 R N 2.105 122.624 120.500 0.031 0.000 2.719 196 R HA 0.374 4.723 4.340 0.015 0.000 0.233 196 R C 0.650 176.968 176.300 0.029 0.000 1.257 196 R CA -0.878 55.238 56.100 0.026 0.000 1.109 196 R CB 1.094 31.411 30.300 0.028 0.000 1.447 196 R HN 0.429 nan 8.270 nan 0.000 0.537 197 K N 0.598 121.013 120.400 0.024 0.000 2.167 197 K HA -0.057 4.272 4.320 0.015 0.000 0.203 197 K C 0.879 177.498 176.600 0.032 0.000 1.052 197 K CA 0.925 57.228 56.287 0.026 0.000 0.956 197 K CB 0.103 32.616 32.500 0.022 0.000 0.735 197 K HN 0.453 nan 8.250 nan 0.000 0.451 198 D N 1.497 121.915 120.400 0.029 0.000 2.311 198 D HA -0.140 4.510 4.640 0.015 0.000 0.212 198 D C 1.023 177.343 176.300 0.035 0.000 0.972 198 D CA 1.086 55.100 54.000 0.024 0.000 0.887 198 D CB 0.017 40.828 40.800 0.017 0.000 0.915 198 D HN 0.236 nan 8.370 nan 0.000 0.497 199 D N 0.146 120.585 120.400 0.065 0.000 2.301 199 D HA 0.015 4.664 4.640 0.015 0.000 0.206 199 D C 1.973 178.362 176.300 0.147 0.000 0.979 199 D CA 0.024 54.100 54.000 0.127 0.000 0.874 199 D CB -0.006 40.899 40.800 0.176 0.000 0.968 199 D HN 0.229 nan 8.370 nan 0.000 0.510 200 R N 1.266 121.823 120.500 0.095 0.000 2.154 200 R HA -0.144 4.205 4.340 0.015 0.000 0.248 200 R C 0.832 177.194 176.300 0.105 0.000 1.155 200 R CA 1.556 57.708 56.100 0.088 0.000 0.979 200 R CB -0.207 30.126 30.300 0.055 0.000 0.869 200 R HN 0.269 nan 8.270 nan 0.000 0.452 201 D N -1.031 119.422 120.400 0.089 0.000 2.501 201 D HA 0.164 4.813 4.640 0.015 0.000 0.224 201 D C -0.165 176.191 176.300 0.092 0.000 1.202 201 D CA -0.309 53.737 54.000 0.076 0.000 0.829 201 D CB 0.200 41.020 40.800 0.033 0.000 1.023 201 D HN 0.101 nan 8.370 nan 0.000 0.499 202 A N 0.500 123.371 122.820 0.084 0.000 2.302 202 A HA 0.612 4.941 4.320 0.015 0.000 0.285 202 A C 0.419 177.939 177.584 -0.106 0.000 1.105 202 A CA -0.377 51.603 52.037 -0.095 0.000 0.816 202 A CB 0.725 19.539 19.000 -0.310 0.000 1.067 202 A HN 0.287 nan 8.150 nan 0.000 0.489 203 S N 0.300 115.801 115.700 -0.331 0.000 2.549 203 S HA 0.862 5.341 4.470 0.015 0.000 0.297 203 S C -0.773 173.435 174.600 -0.654 0.000 1.115 203 S CA -0.433 57.497 58.200 -0.451 0.000 1.059 203 S CB 0.586 63.611 63.200 -0.291 0.000 1.046 203 S HN 0.478 nan 8.310 nan 0.000 0.506 204 F N 1.393 120.970 119.950 -0.622 0.000 2.629 204 F HA 0.685 5.221 4.527 0.015 0.000 0.316 204 F C 0.390 175.944 175.800 -0.411 0.000 1.081 204 F CA -0.583 57.086 58.000 -0.553 0.000 0.954 204 F CB 2.209 40.656 39.000 -0.921 0.000 1.337 204 F HN 0.974 nan 8.300 nan 0.000 0.474 205 H N -0.889 118.292 119.070 0.185 0.000 2.950 205 H HA 0.586 5.151 4.556 0.015 0.000 0.307 205 H C -1.870 173.649 175.328 0.318 0.000 1.403 205 H CA -1.313 54.904 56.048 0.281 0.000 1.145 205 H CB 1.123 30.935 29.762 0.083 0.000 1.844 205 H HN 0.947 nan 8.280 nan 0.000 0.515 206 c N 1.410 120.068 118.600 0.096 0.000 2.779 206 c HA 1.020 5.599 4.570 0.015 0.000 0.314 206 c C -0.288 173.769 174.090 -0.056 0.000 1.231 206 c CA 0.007 56.140 56.329 -0.327 0.000 1.652 206 c CB 0.806 42.608 42.510 -1.180 0.000 2.198 206 c HN 1.071 nan 8.230 nan 0.000 0.483 207 A N 1.067 123.841 122.820 -0.075 0.000 2.422 207 A HA 0.909 5.238 4.320 0.015 0.000 0.302 207 A C -0.345 177.104 177.584 -0.225 0.000 1.041 207 A CA 0.044 52.021 52.037 -0.101 0.000 0.708 207 A CB 1.144 20.103 19.000 -0.068 0.000 1.257 207 A HN 2.323 nan 8.150 nan 0.000 0.414 208 A N 2.313 125.013 122.820 -0.201 0.000 2.290 208 A HA 0.668 4.997 4.320 0.015 0.000 0.310 208 A C -0.414 177.058 177.584 -0.187 0.000 1.202 208 A CA -0.456 51.517 52.037 -0.108 0.000 0.837 208 A CB 0.173 19.185 19.000 0.019 0.000 1.139 208 A HN 0.828 nan 8.150 nan 0.000 0.509 209 H N 2.039 121.185 119.070 0.128 0.000 2.476 209 H HA 0.468 5.033 4.556 0.015 0.000 0.328 209 H C -1.348 174.060 175.328 0.135 0.000 1.073 209 H CA 0.132 56.213 56.048 0.054 0.000 1.229 209 H CB 1.196 30.954 29.762 -0.006 0.000 1.432 209 H HN 0.737 nan 8.280 nan 0.000 0.477 210 Y N -0.698 119.708 120.300 0.177 0.000 2.512 210 Y HA 0.498 5.056 4.550 0.014 0.000 0.348 210 Y C -0.161 175.860 175.900 0.200 0.000 0.990 210 Y CA -1.222 56.974 58.100 0.159 0.000 1.033 210 Y CB 0.807 39.338 38.460 0.118 0.000 1.259 210 Y HN 0.318 nan 8.280 nan 0.000 0.461 211 S N 2.656 118.568 115.700 0.352 0.000 2.585 211 S HA 0.617 5.096 4.470 0.015 0.000 0.273 211 S C -0.454 174.369 174.600 0.371 0.000 1.339 211 S CA -0.424 57.976 58.200 0.333 0.000 1.028 211 S CB 0.363 63.807 63.200 0.406 0.000 0.906 211 S HN 0.603 nan 8.310 nan 0.000 0.528 212 L N 1.435 122.679 121.223 0.034 0.000 2.403 212 L HA 0.497 4.846 4.340 0.015 0.000 0.253 212 L C -2.595 173.696 176.870 -0.965 0.000 1.045 212 L CA -2.693 51.945 54.840 -0.336 0.000 0.845 212 L CB 2.090 44.080 42.059 -0.115 0.000 1.447 212 L HN 0.357 nan 8.230 nan 0.000 0.411 213 P HA 0.008 nan 4.420 nan 0.000 0.269 213 P C -0.270 176.805 177.300 -0.374 0.000 1.217 213 P CA 0.326 62.919 63.100 -0.845 0.000 0.783 213 P CB 0.386 31.815 31.700 -0.451 0.000 0.898 214 E N 1.239 121.311 120.200 -0.214 0.000 2.791 214 E HA -0.221 4.139 4.350 0.015 0.000 0.271 214 E C 0.846 177.396 176.600 -0.083 0.000 1.044 214 E CA 1.554 57.892 56.400 -0.104 0.000 0.814 214 E CB -1.961 27.685 29.700 -0.091 0.000 1.400 214 E HN 0.812 nan 8.360 nan 0.000 0.423 215 G N -1.047 107.707 108.800 -0.077 0.000 2.159 215 G HA2 -0.394 3.575 3.960 0.015 0.000 0.256 215 G HA3 -0.394 3.575 3.960 0.015 0.000 0.256 215 G C 0.397 175.284 174.900 -0.021 0.000 0.977 215 G CA 0.413 45.506 45.100 -0.010 0.000 0.652 215 G HN 0.430 nan 8.290 nan 0.000 0.531 216 R N 0.517 120.951 120.500 -0.111 0.000 2.546 216 R HA 0.679 5.028 4.340 0.015 0.000 0.266 216 R C 0.437 176.664 176.300 -0.121 0.000 1.086 216 R CA -0.140 55.846 56.100 -0.190 0.000 1.160 216 R CB 0.552 30.729 30.300 -0.205 0.000 1.138 216 R HN 0.671 nan 8.270 nan 0.000 0.567 217 H N -1.512 117.494 119.070 -0.106 0.000 2.894 217 H HA 0.493 5.058 4.556 0.014 0.000 0.367 217 H C -0.759 174.398 175.328 -0.285 0.000 1.144 217 H CA -1.103 54.849 56.048 -0.160 0.000 1.180 217 H CB 1.648 31.353 29.762 -0.095 0.000 1.758 217 H HN 0.766 nan 8.280 nan 0.000 0.541 218 G N 0.627 109.084 108.800 -0.571 0.000 2.820 218 G HA2 0.580 4.549 3.960 0.015 0.000 0.291 218 G HA3 0.580 4.549 3.960 0.015 0.000 0.291 218 G C -0.944 173.416 174.900 -0.900 0.000 1.323 218 G CA -1.202 43.396 45.100 -0.837 0.000 1.055 218 G HN 0.731 nan 8.290 nan 0.000 0.520 219 R N -0.504 119.726 120.500 -0.450 0.000 2.560 219 R HA 0.361 4.710 4.340 0.015 0.000 0.267 219 R C -2.017 174.333 176.300 0.083 0.000 1.150 219 R CA -0.579 55.438 56.100 -0.139 0.000 0.997 219 R CB 1.194 31.436 30.300 -0.096 0.000 1.250 219 R HN 0.401 nan 8.270 nan 0.000 0.433 220 L N 4.162 125.458 121.223 0.122 0.000 2.342 220 L HA 0.429 4.778 4.340 0.015 0.000 0.276 220 L C -0.970 175.883 176.870 -0.028 0.000 0.997 220 L CA -0.872 54.009 54.840 0.069 0.000 0.838 220 L CB 1.980 44.092 42.059 0.088 0.000 1.224 220 L HN 0.655 nan 8.230 nan 0.000 0.416 221 D N 1.033 121.402 120.400 -0.052 0.000 2.225 221 D HA 0.381 5.030 4.640 0.015 0.000 0.249 221 D C 0.149 176.422 176.300 -0.045 0.000 1.052 221 D CA -0.093 53.872 54.000 -0.058 0.000 0.909 221 D CB 1.520 42.243 40.800 -0.129 0.000 1.186 221 D HN 0.472 nan 8.370 nan 0.000 0.431 222 S N 0.699 116.404 115.700 0.009 0.000 2.707 222 S HA 0.674 5.153 4.470 0.015 0.000 0.276 222 S C -2.468 172.132 174.600 -0.001 0.000 1.179 222 S CA -1.266 56.944 58.200 0.016 0.000 0.992 222 S CB 0.819 64.052 63.200 0.055 0.000 1.030 222 S HN 0.119 nan 8.310 nan 0.000 0.554 223 P HA 0.284 nan 4.420 nan 0.000 0.272 223 P C -0.436 176.936 177.300 0.120 0.000 1.240 223 P CA -0.323 62.796 63.100 0.032 0.000 0.791 223 P CB 0.077 31.808 31.700 0.053 0.000 0.978 224 T N 1.639 116.228 114.554 0.058 0.000 2.913 224 T HA 0.467 4.827 4.350 0.015 0.000 0.297 224 T C -0.095 174.708 174.700 0.170 0.000 1.029 224 T CA 0.323 62.454 62.100 0.052 0.000 1.104 224 T CB -0.336 68.494 68.868 -0.063 0.000 0.964 224 T HN 0.341 nan 8.240 nan 0.000 0.532 225 F N -0.225 119.723 119.950 -0.004 0.000 2.626 225 F HA 0.763 5.299 4.527 0.015 0.000 0.311 225 F C -0.644 175.084 175.800 -0.119 0.000 1.088 225 F CA -1.347 56.656 58.000 0.005 0.000 0.949 225 F CB 1.090 40.142 39.000 0.086 0.000 1.322 225 F HN 0.532 nan 8.300 nan 0.000 0.461 226 H N 0.613 119.864 119.070 0.302 0.000 2.771 226 H HA 0.715 5.281 4.556 0.016 0.000 0.344 226 H C -0.858 174.666 175.328 0.328 0.000 1.260 226 H CA -0.939 55.245 56.048 0.228 0.000 1.276 226 H CB 1.672 31.520 29.762 0.142 0.000 1.881 226 H HN 0.617 nan 8.280 nan 0.000 0.615 227 L N 0.803 122.246 121.223 0.367 0.000 2.312 227 L HA 0.322 4.671 4.340 0.015 0.000 0.281 227 L C -0.195 176.748 176.870 0.122 0.000 1.070 227 L CA -0.427 54.544 54.840 0.217 0.000 0.805 227 L CB 1.246 43.394 42.059 0.148 0.000 1.174 227 L HN 0.599 nan 8.230 nan 0.000 0.434 228 T N 4.594 119.176 114.554 0.045 0.000 2.910 228 T HA 0.438 4.798 4.350 0.015 0.000 0.323 228 T C 0.041 174.591 174.700 -0.251 0.000 1.091 228 T CA -0.374 61.683 62.100 -0.073 0.000 0.960 228 T CB 0.032 68.876 68.868 -0.041 0.000 1.024 228 T HN 0.265 nan 8.240 nan 0.000 0.509 229 L N 4.698 125.784 121.223 -0.228 0.000 2.326 229 L HA 0.463 4.812 4.340 0.015 0.000 0.278 229 L C 0.675 177.308 176.870 -0.396 0.000 1.092 229 L CA -0.846 53.834 54.840 -0.267 0.000 0.810 229 L CB 0.630 42.608 42.059 -0.134 0.000 1.153 229 L HN 0.559 nan 8.230 nan 0.000 0.439 230 H N 1.779 120.833 119.070 -0.028 0.000 2.693 230 H HA 0.519 5.085 4.556 0.015 0.000 0.348 230 H C -1.121 174.140 175.328 -0.112 0.000 1.222 230 H CA -0.412 55.670 56.048 0.057 0.000 1.270 230 H CB 1.909 31.701 29.762 0.050 0.000 1.798 230 H HN 0.337 nan 8.280 nan 0.000 0.592 231 Y N 0.000 120.395 120.300 0.159 0.000 2.660 231 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 231 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 231 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 231 Y HN 0.000 nan 8.280 nan 0.000 0.758