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 1rii_1_D DATA FIRST_RESID 3 DATA SEQUENCE NTGSLVLLRH GESDWNALNL FTGWVDVGLT DKGQAEAVRS GELIAEHDLL DATA SEQUENCE PDVLYTSLLR RAITTAHLAL DSADRLWIPV RRSWRLNERH YGALQGLDKA DATA SEQUENCE ETKARYGEEQ FMAWRRSYDT PPPPIERGSQ FSQDADPRYA DIGGGPLTEC DATA SEQUENCE LADVVARFLP YFTDVIVGDL RVGKTVLIVA HGNSLRALVK HLDQMSDDEI DATA SEQUENCE VGLNIPTGIP LRYDLDSAMR PLVRGGTYLD P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.520 175.510 0.017 0.000 1.280 3 N CA 0.000 53.059 53.050 0.015 0.000 0.885 3 N CB 0.000 38.497 38.487 0.017 0.000 1.341 4 T N 0.491 115.057 114.554 0.020 0.000 2.910 4 T HA 0.484 4.829 4.350 -0.010 0.000 0.293 4 T C 0.818 175.537 174.700 0.032 0.000 1.015 4 T CA -0.242 61.871 62.100 0.023 0.000 1.094 4 T CB 0.648 69.531 68.868 0.026 0.000 0.968 4 T HN 0.518 nan 8.240 nan 0.000 0.521 5 G N 1.531 110.351 108.800 0.034 0.000 2.606 5 G HA2 0.383 4.338 3.960 -0.010 0.000 0.252 5 G HA3 0.383 4.338 3.960 -0.010 0.000 0.252 5 G C -0.152 174.783 174.900 0.058 0.000 1.206 5 G CA -0.668 44.457 45.100 0.043 0.000 0.861 5 G HN 0.677 nan 8.290 nan 0.000 0.561 6 S N -0.698 115.037 115.700 0.059 0.000 2.565 6 S HA 0.295 4.759 4.470 -0.010 0.000 0.276 6 S C -0.261 174.395 174.600 0.093 0.000 1.326 6 S CA -0.385 57.859 58.200 0.072 0.000 1.045 6 S CB 1.437 64.670 63.200 0.055 0.000 0.918 6 S HN 0.494 nan 8.310 nan 0.000 0.505 7 L N 4.330 125.629 121.223 0.126 0.000 2.287 7 L HA 0.582 4.916 4.340 -0.010 0.000 0.287 7 L C -1.088 175.866 176.870 0.140 0.000 1.022 7 L CA -0.281 54.650 54.840 0.152 0.000 0.814 7 L CB 1.114 43.285 42.059 0.186 0.000 1.217 7 L HN 0.442 nan 8.230 nan 0.000 0.420 8 V N 6.514 126.494 119.914 0.111 0.000 2.409 8 V HA 0.472 4.586 4.120 -0.010 0.000 0.291 8 V C -0.086 176.058 176.094 0.084 0.000 1.020 8 V CA -0.624 61.722 62.300 0.075 0.000 0.848 8 V CB 1.514 33.361 31.823 0.041 0.000 0.990 8 V HN 0.581 nan 8.190 nan 0.000 0.430 9 L N 5.592 126.859 121.223 0.073 0.000 2.317 9 L HA 0.692 5.027 4.340 -0.010 0.000 0.281 9 L C -0.882 176.015 176.870 0.046 0.000 1.024 9 L CA -0.731 54.146 54.840 0.062 0.000 0.810 9 L CB 1.819 43.915 42.059 0.062 0.000 1.240 9 L HN 0.437 nan 8.230 nan 0.000 0.427 10 L N 3.935 125.178 121.223 0.034 0.000 2.482 10 L HA 0.447 4.781 4.340 -0.010 0.000 0.269 10 L C -0.538 176.325 176.870 -0.011 0.000 0.967 10 L CA -0.268 54.587 54.840 0.024 0.000 0.851 10 L CB 1.762 43.834 42.059 0.022 0.000 1.242 10 L HN 0.578 nan 8.230 nan 0.000 0.404 11 R N 2.918 123.403 120.500 -0.025 0.000 2.254 11 R HA 0.398 4.732 4.340 -0.010 0.000 0.318 11 R C -0.587 175.628 176.300 -0.141 0.000 1.031 11 R CA -0.522 55.510 56.100 -0.113 0.000 0.905 11 R CB 0.505 30.741 30.300 -0.108 0.000 1.050 11 R HN 0.876 nan 8.270 nan 0.000 0.456 12 H N 1.674 120.698 119.070 -0.077 0.000 2.822 12 H HA 0.332 4.882 4.556 -0.010 0.000 0.373 12 H C 0.556 175.877 175.328 -0.012 0.000 1.223 12 H CA -0.060 55.958 56.048 -0.050 0.000 1.436 12 H CB 0.504 30.224 29.762 -0.070 0.000 1.439 12 H HN 0.706 nan 8.280 nan 0.000 0.618 13 G N -0.129 108.770 108.800 0.164 0.000 2.509 13 G HA2 0.115 4.069 3.960 -0.010 0.000 0.269 13 G HA3 0.115 4.069 3.960 -0.010 0.000 0.269 13 G C -0.590 174.430 174.900 0.200 0.000 1.416 13 G CA -0.781 44.384 45.100 0.108 0.000 1.052 13 G HN 0.863 nan 8.290 nan 0.000 0.542 14 E N -0.299 119.968 120.200 0.112 0.000 2.415 14 E HA 0.240 4.584 4.350 -0.010 0.000 0.263 14 E C 0.510 177.176 176.600 0.111 0.000 0.995 14 E CA -0.082 56.381 56.400 0.105 0.000 0.915 14 E CB 0.351 30.088 29.700 0.061 0.000 0.951 14 E HN 0.445 nan 8.360 nan 0.000 0.449 15 S N 3.192 118.963 115.700 0.118 0.000 2.722 15 S HA 0.178 4.643 4.470 -0.010 0.000 0.292 15 S C 0.602 175.256 174.600 0.089 0.000 1.135 15 S CA -0.755 57.488 58.200 0.072 0.000 1.003 15 S CB 1.450 64.679 63.200 0.048 0.000 1.067 15 S HN 0.519 nan 8.310 nan 0.000 0.546 16 D N 0.150 120.600 120.400 0.082 0.000 2.149 16 D HA -0.050 4.585 4.640 -0.010 0.000 0.198 16 D C 1.026 177.494 176.300 0.279 0.000 0.990 16 D CA 1.252 55.340 54.000 0.146 0.000 0.839 16 D CB -0.169 40.715 40.800 0.139 0.000 0.948 16 D HN 0.682 nan 8.370 nan 0.000 0.460 17 W N 1.254 122.529 121.300 -0.043 0.000 2.576 17 W HA 0.101 4.756 4.660 -0.009 0.000 0.270 17 W C 1.940 178.414 176.519 -0.075 0.000 1.255 17 W CA 0.033 57.334 57.345 -0.073 0.000 1.314 17 W CB -1.084 28.312 29.460 -0.106 0.000 1.101 17 W HN 0.079 nan 8.180 nan 0.000 0.595 18 N N 0.331 119.131 118.700 0.166 0.000 2.149 18 N HA -0.168 4.566 4.740 -0.010 0.000 0.188 18 N C 1.872 177.402 175.510 0.034 0.000 1.019 18 N CA 1.614 54.708 53.050 0.072 0.000 0.857 18 N CB -0.506 38.027 38.487 0.077 0.000 0.997 18 N HN 0.005 nan 8.380 nan 0.000 0.426 19 A N 0.811 123.662 122.820 0.053 0.000 2.019 19 A HA -0.051 4.263 4.320 -0.010 0.000 0.219 19 A C 1.817 179.396 177.584 -0.008 0.000 1.164 19 A CA 1.034 53.087 52.037 0.026 0.000 0.644 19 A CB -0.302 18.723 19.000 0.042 0.000 0.805 19 A HN 0.241 nan 8.150 nan 0.000 0.449 20 L N -0.972 120.233 121.223 -0.030 0.000 2.667 20 L HA 0.119 4.454 4.340 -0.010 0.000 0.232 20 L C -0.134 176.648 176.870 -0.147 0.000 1.138 20 L CA -0.167 54.614 54.840 -0.099 0.000 0.921 20 L CB -0.272 41.690 42.059 -0.162 0.000 1.180 20 L HN 0.408 nan 8.230 nan 0.000 0.487 21 N N 1.204 119.829 118.700 -0.124 0.000 2.740 21 N HA -0.170 4.564 4.740 -0.010 0.000 0.248 21 N C -0.370 174.953 175.510 -0.312 0.000 1.062 21 N CA 0.730 53.672 53.050 -0.180 0.000 0.704 21 N CB -1.240 37.154 38.487 -0.156 0.000 0.968 21 N HN 0.335 nan 8.380 nan 0.000 0.547 22 L N 0.431 121.469 121.223 -0.307 0.000 2.322 22 L HA 0.454 4.788 4.340 -0.010 0.000 0.279 22 L C 0.621 177.331 176.870 -0.266 0.000 1.036 22 L CA -0.791 53.800 54.840 -0.415 0.000 0.807 22 L CB 0.484 42.098 42.059 -0.741 0.000 1.226 22 L HN -0.110 nan 8.230 nan 0.000 0.433 23 F N 1.297 121.208 119.950 -0.065 0.000 2.543 23 F HA 0.065 4.586 4.527 -0.010 0.000 0.375 23 F C 1.410 177.204 175.800 -0.010 0.000 1.075 23 F CA 0.163 58.108 58.000 -0.092 0.000 1.225 23 F CB 0.484 39.482 39.000 -0.004 0.000 1.099 23 F HN 0.501 nan 8.300 nan 0.000 0.561 24 T N 1.123 115.695 114.554 0.030 0.000 3.087 24 T HA 0.331 4.676 4.350 -0.010 0.000 0.237 24 T C 1.583 176.244 174.700 -0.064 0.000 0.990 24 T CA 0.545 62.705 62.100 0.099 0.000 1.160 24 T CB -0.517 68.367 68.868 0.027 0.000 0.923 24 T HN 0.930 nan 8.240 nan 0.000 0.442 25 G N 1.167 109.839 108.800 -0.214 0.000 2.622 25 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.307 25 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.307 25 G C 0.404 175.377 174.900 0.122 0.000 1.226 25 G CA 0.583 45.687 45.100 0.007 0.000 0.997 25 G HN 0.445 nan 8.290 nan 0.000 0.551 26 W N 1.094 122.236 121.300 -0.263 0.000 3.180 26 W HA 0.486 5.141 4.660 -0.009 0.000 0.254 26 W C 1.342 177.779 176.519 -0.136 0.000 1.318 26 W CA -0.166 57.075 57.345 -0.174 0.000 1.608 26 W CB -0.868 28.499 29.460 -0.154 0.000 1.124 26 W HN 0.331 nan 8.180 nan 0.000 0.694 27 V N 2.214 122.130 119.914 0.003 0.000 2.557 27 V HA -0.164 3.950 4.120 -0.010 0.000 0.301 27 V C 0.630 176.587 176.094 -0.228 0.000 1.026 27 V CA 0.489 62.706 62.300 -0.139 0.000 1.137 27 V CB 0.400 31.965 31.823 -0.430 0.000 0.917 27 V HN -0.143 nan 8.190 nan 0.000 0.484 28 D N 4.366 124.667 120.400 -0.166 0.000 2.994 28 D HA 0.142 4.777 4.640 -0.010 0.000 0.240 28 D C -0.036 176.121 176.300 -0.239 0.000 1.195 28 D CA 0.152 54.055 54.000 -0.162 0.000 0.957 28 D CB 0.366 41.118 40.800 -0.080 0.000 1.105 28 D HN 0.324 nan 8.370 nan 0.000 0.477 29 V N 0.607 120.295 119.914 -0.376 0.000 2.953 29 V HA 0.658 4.772 4.120 -0.010 0.000 0.304 29 V C 1.022 176.972 176.094 -0.240 0.000 1.073 29 V CA -0.154 61.903 62.300 -0.406 0.000 1.064 29 V CB 1.520 32.909 31.823 -0.722 0.000 1.047 29 V HN 0.369 nan 8.190 nan 0.000 0.478 30 G N 3.600 112.298 108.800 -0.171 0.000 2.502 30 G HA2 0.509 4.464 3.960 -0.010 0.000 0.305 30 G HA3 0.509 4.464 3.960 -0.010 0.000 0.305 30 G C -0.812 174.039 174.900 -0.081 0.000 1.190 30 G CA -0.853 44.180 45.100 -0.112 0.000 0.933 30 G HN 0.579 nan 8.290 nan 0.000 0.503 31 L N 0.999 122.185 121.223 -0.062 0.000 2.456 31 L HA 0.244 4.578 4.340 -0.010 0.000 0.272 31 L C 1.727 178.599 176.870 0.004 0.000 1.189 31 L CA -0.186 54.641 54.840 -0.022 0.000 0.846 31 L CB 0.640 42.692 42.059 -0.012 0.000 1.111 31 L HN 0.776 nan 8.230 nan 0.000 0.475 32 T N -1.062 113.507 114.554 0.025 0.000 2.701 32 T HA 0.081 4.425 4.350 -0.010 0.000 0.303 32 T C 0.866 175.580 174.700 0.024 0.000 1.030 32 T CA -0.552 61.565 62.100 0.029 0.000 1.010 32 T CB 0.481 69.371 68.868 0.037 0.000 1.007 32 T HN 0.530 nan 8.240 nan 0.000 0.532 33 D N -0.269 120.144 120.400 0.022 0.000 2.178 33 D HA -0.068 4.566 4.640 -0.010 0.000 0.202 33 D C 1.930 178.244 176.300 0.023 0.000 0.974 33 D CA 1.119 55.131 54.000 0.020 0.000 0.841 33 D CB -0.225 40.586 40.800 0.018 0.000 0.953 33 D HN 0.725 nan 8.370 nan 0.000 0.478 34 K N 0.582 120.997 120.400 0.024 0.000 2.097 34 K HA -0.104 4.210 4.320 -0.010 0.000 0.206 34 K C 2.083 178.701 176.600 0.030 0.000 1.049 34 K CA 1.478 57.780 56.287 0.024 0.000 0.933 34 K CB -0.279 32.235 32.500 0.023 0.000 0.717 34 K HN 0.121 nan 8.250 nan 0.000 0.442 35 G N 0.581 109.403 108.800 0.037 0.000 2.418 35 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.217 35 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.217 35 G C 1.297 176.223 174.900 0.042 0.000 1.158 35 G CA 0.637 45.766 45.100 0.049 0.000 0.771 35 G HN 0.399 nan 8.290 nan 0.000 0.545 36 Q N 0.112 119.932 119.800 0.032 0.000 2.050 36 Q HA 0.035 4.369 4.340 -0.010 0.000 0.202 36 Q C 3.002 179.020 176.000 0.030 0.000 0.980 36 Q CA 1.327 57.148 55.803 0.031 0.000 0.840 36 Q CB -0.265 28.489 28.738 0.026 0.000 0.898 36 Q HN 0.467 nan 8.270 nan 0.000 0.424 37 A N 0.868 123.704 122.820 0.026 0.000 1.972 37 A HA -0.236 4.078 4.320 -0.010 0.000 0.219 37 A C 1.862 179.460 177.584 0.022 0.000 1.169 37 A CA 1.520 53.571 52.037 0.023 0.000 0.635 37 A CB -0.418 18.594 19.000 0.020 0.000 0.810 37 A HN 0.425 nan 8.150 nan 0.000 0.446 38 E N -0.154 120.061 120.200 0.025 0.000 2.106 38 E HA -0.060 4.284 4.350 -0.010 0.000 0.192 38 E C 2.076 178.691 176.600 0.026 0.000 0.984 38 E CA 0.855 57.269 56.400 0.024 0.000 0.806 38 E CB -0.217 29.498 29.700 0.026 0.000 0.750 38 E HN 0.552 nan 8.360 nan 0.000 0.458 39 A N 0.401 123.240 122.820 0.031 0.000 1.898 39 A HA -0.121 4.193 4.320 -0.010 0.000 0.216 39 A C 2.377 179.973 177.584 0.019 0.000 1.181 39 A CA 1.296 53.351 52.037 0.029 0.000 0.620 39 A CB -0.663 18.358 19.000 0.036 0.000 0.819 39 A HN 0.210 nan 8.150 nan 0.000 0.442 40 V N 0.275 120.201 119.914 0.020 0.000 2.287 40 V HA -0.284 3.831 4.120 -0.010 0.000 0.248 40 V C 2.702 178.804 176.094 0.013 0.000 1.053 40 V CA 2.477 64.785 62.300 0.013 0.000 1.027 40 V CB -0.820 31.012 31.823 0.016 0.000 0.646 40 V HN 0.639 nan 8.190 nan 0.000 0.447 41 R N 0.819 121.329 120.500 0.017 0.000 2.120 41 R HA -0.116 4.218 4.340 -0.010 0.000 0.234 41 R C 2.359 178.673 176.300 0.023 0.000 1.123 41 R CA 1.936 58.048 56.100 0.020 0.000 0.975 41 R CB -0.947 29.365 30.300 0.019 0.000 0.866 41 R HN 0.540 nan 8.270 nan 0.000 0.446 42 S N -0.600 115.112 115.700 0.020 0.000 2.370 42 S HA -0.093 4.371 4.470 -0.010 0.000 0.226 42 S C 1.914 176.525 174.600 0.019 0.000 1.033 42 S CA 1.286 59.498 58.200 0.021 0.000 1.011 42 S CB -0.718 62.493 63.200 0.018 0.000 0.852 42 S HN 0.666 nan 8.310 nan 0.000 0.457 43 G N 1.315 110.122 108.800 0.011 0.000 2.418 43 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.217 43 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.217 43 G C 1.254 176.165 174.900 0.019 0.000 1.158 43 G CA 0.719 45.821 45.100 0.003 0.000 0.771 43 G HN 0.532 nan 8.290 nan 0.000 0.545 44 E N 0.011 120.226 120.200 0.025 0.000 2.077 44 E HA -0.052 4.292 4.350 -0.010 0.000 0.193 44 E C 2.558 179.196 176.600 0.063 0.000 0.989 44 E CA 0.554 56.975 56.400 0.035 0.000 0.800 44 E CB -0.184 29.534 29.700 0.030 0.000 0.746 44 E HN 0.394 nan 8.360 nan 0.000 0.452 45 L N 0.641 121.910 121.223 0.077 0.000 2.083 45 L HA -0.179 4.155 4.340 -0.010 0.000 0.209 45 L C 2.424 179.403 176.870 0.182 0.000 1.083 45 L CA 0.870 55.795 54.840 0.142 0.000 0.752 45 L CB -0.326 41.786 42.059 0.089 0.000 0.899 45 L HN 0.182 nan 8.230 nan 0.000 0.433 46 I N -0.133 120.489 120.570 0.087 0.000 2.226 46 I HA -0.284 3.880 4.170 -0.010 0.000 0.245 46 I C 2.785 178.958 176.117 0.092 0.000 1.100 46 I CA 1.241 62.583 61.300 0.071 0.000 1.374 46 I CB -0.446 37.570 38.000 0.026 0.000 1.057 46 I HN 0.213 nan 8.210 nan 0.000 0.413 47 A N 0.403 123.265 122.820 0.069 0.000 1.898 47 A HA -0.195 4.119 4.320 -0.010 0.000 0.216 47 A C 2.147 179.765 177.584 0.057 0.000 1.181 47 A CA 1.393 53.462 52.037 0.053 0.000 0.620 47 A CB -0.555 18.466 19.000 0.035 0.000 0.819 47 A HN 0.423 nan 8.150 nan 0.000 0.442 48 E N -1.182 119.059 120.200 0.068 0.000 2.265 48 E HA -0.194 4.150 4.350 -0.010 0.000 0.196 48 E C 0.858 177.407 176.600 -0.084 0.000 0.996 48 E CA 1.148 57.551 56.400 0.005 0.000 0.832 48 E CB -0.156 29.552 29.700 0.013 0.000 0.756 48 E HN 0.826 nan 8.360 nan 0.000 0.491 49 H N 0.005 119.082 119.070 0.011 0.000 2.542 49 H HA 0.068 4.618 4.556 -0.010 0.000 0.283 49 H C -0.594 174.741 175.328 0.012 0.000 1.059 49 H CA -0.048 56.007 56.048 0.011 0.000 1.162 49 H CB 0.382 30.151 29.762 0.011 0.000 1.539 49 H HN 0.060 nan 8.280 nan 0.000 0.543 50 D N 0.575 121.026 120.400 0.086 0.000 2.708 50 D HA -0.212 4.423 4.640 -0.010 0.000 0.236 50 D C -0.375 175.965 176.300 0.067 0.000 1.146 50 D CA 0.465 54.501 54.000 0.060 0.000 0.662 50 D CB -1.297 39.527 40.800 0.041 0.000 1.059 50 D HN 0.446 nan 8.370 nan 0.000 0.428 51 L N 0.954 122.221 121.223 0.074 0.000 2.719 51 L HA 0.285 4.619 4.340 -0.010 0.000 0.236 51 L C 0.343 177.232 176.870 0.032 0.000 1.221 51 L CA -0.379 54.494 54.840 0.054 0.000 1.048 51 L CB 0.442 42.532 42.059 0.051 0.000 1.364 51 L HN -0.040 nan 8.230 nan 0.000 0.447 52 L N 3.627 124.867 121.223 0.028 0.000 2.278 52 L HA 0.340 4.674 4.340 -0.010 0.000 0.287 52 L C -1.877 174.981 176.870 -0.020 0.000 1.072 52 L CA -1.902 52.941 54.840 0.004 0.000 0.819 52 L CB 0.344 42.420 42.059 0.027 0.000 1.176 52 L HN 0.172 nan 8.230 nan 0.000 0.435 53 P HA 0.040 nan 4.420 nan 0.000 0.269 53 P C -0.443 176.778 177.300 -0.131 0.000 1.215 53 P CA -0.159 62.899 63.100 -0.071 0.000 0.780 53 P CB 1.100 32.748 31.700 -0.086 0.000 0.898 54 D N -0.225 120.119 120.400 -0.093 0.000 2.388 54 D HA 0.106 4.740 4.640 -0.010 0.000 0.208 54 D C 0.278 176.489 176.300 -0.149 0.000 1.035 54 D CA 0.620 54.555 54.000 -0.109 0.000 0.875 54 D CB 0.809 41.600 40.800 -0.015 0.000 0.984 54 D HN 0.116 nan 8.370 nan 0.000 0.508 55 V N 0.814 120.650 119.914 -0.130 0.000 3.120 55 V HA 0.461 4.575 4.120 -0.010 0.000 0.303 55 V C -2.099 173.877 176.094 -0.196 0.000 1.238 55 V CA -0.974 61.212 62.300 -0.191 0.000 1.008 55 V CB 2.838 34.555 31.823 -0.176 0.000 1.064 55 V HN -0.065 nan 8.190 nan 0.000 0.434 56 L N 5.708 126.746 121.223 -0.308 0.000 2.362 56 L HA 0.746 5.080 4.340 -0.010 0.000 0.275 56 L C -1.807 174.842 176.870 -0.367 0.000 0.998 56 L CA -0.011 54.699 54.840 -0.216 0.000 0.820 56 L CB 1.733 43.701 42.059 -0.152 0.000 1.270 56 L HN 0.660 nan 8.230 nan 0.000 0.415 57 Y N 2.697 123.031 120.300 0.056 0.000 2.364 57 Y HA 0.741 5.286 4.550 -0.009 0.000 0.340 57 Y C 0.540 176.472 175.900 0.054 0.000 0.975 57 Y CA -0.292 57.862 58.100 0.090 0.000 1.089 57 Y CB 2.238 40.806 38.460 0.181 0.000 1.192 57 Y HN 0.747 nan 8.280 nan 0.000 0.454 58 T N -1.778 112.867 114.554 0.152 0.000 2.864 58 T HA 0.656 5.000 4.350 -0.010 0.000 0.289 58 T C 0.013 174.743 174.700 0.050 0.000 1.082 58 T CA -0.852 61.296 62.100 0.079 0.000 1.009 58 T CB 1.240 70.126 68.868 0.031 0.000 1.234 58 T HN 0.616 nan 8.240 nan 0.000 0.526 59 S N 0.248 115.981 115.700 0.056 0.000 2.640 59 S HA 0.382 4.846 4.470 -0.010 0.000 0.262 59 S C 0.998 175.612 174.600 0.023 0.000 1.232 59 S CA -0.982 57.254 58.200 0.059 0.000 0.988 59 S CB -0.271 63.063 63.200 0.224 0.000 1.034 59 S HN 0.684 nan 8.310 nan 0.000 0.569 60 L N -0.176 121.042 121.223 -0.008 0.000 2.611 60 L HA 0.324 4.658 4.340 -0.010 0.000 0.229 60 L C -0.436 176.406 176.870 -0.047 0.000 1.137 60 L CA 0.050 54.865 54.840 -0.042 0.000 0.901 60 L CB -0.668 41.344 42.059 -0.079 0.000 1.098 60 L HN 0.427 nan 8.230 nan 0.000 0.456 61 L N 0.269 121.493 121.223 0.002 0.000 2.275 61 L HA 0.274 4.608 4.340 -0.010 0.000 0.288 61 L C 1.545 178.403 176.870 -0.020 0.000 1.046 61 L CA -0.519 54.311 54.840 -0.017 0.000 0.805 61 L CB 1.529 43.575 42.059 -0.022 0.000 1.193 61 L HN 0.185 nan 8.230 nan 0.000 0.426 62 R N 3.024 123.484 120.500 -0.065 0.000 2.139 62 R HA -0.216 4.118 4.340 -0.010 0.000 0.243 62 R C 1.841 178.081 176.300 -0.099 0.000 1.145 62 R CA 1.858 57.912 56.100 -0.077 0.000 0.976 62 R CB -0.517 29.731 30.300 -0.086 0.000 0.866 62 R HN 0.669 nan 8.270 nan 0.000 0.449 63 R N 0.638 121.047 120.500 -0.151 0.000 2.148 63 R HA 0.064 4.398 4.340 -0.010 0.000 0.227 63 R C 2.012 178.155 176.300 -0.262 0.000 1.103 63 R CA 1.283 57.224 56.100 -0.265 0.000 0.983 63 R CB -0.304 29.699 30.300 -0.494 0.000 0.874 63 R HN 0.317 nan 8.270 nan 0.000 0.451 64 A N 1.614 124.331 122.820 -0.173 0.000 1.943 64 A HA 0.129 4.443 4.320 -0.010 0.000 0.213 64 A C 2.174 179.730 177.584 -0.047 0.000 1.181 64 A CA 0.399 52.362 52.037 -0.123 0.000 0.653 64 A CB -0.186 18.701 19.000 -0.188 0.000 0.833 64 A HN 0.219 nan 8.150 nan 0.000 0.451 65 I N -0.300 120.249 120.570 -0.034 0.000 2.179 65 I HA -0.229 3.935 4.170 -0.010 0.000 0.242 65 I C 2.561 178.683 176.117 0.008 0.000 1.088 65 I CA 1.801 63.094 61.300 -0.013 0.000 1.357 65 I CB -0.570 37.416 38.000 -0.024 0.000 1.051 65 I HN 0.215 nan 8.210 nan 0.000 0.409 66 T N -0.110 114.437 114.554 -0.012 0.000 2.788 66 T HA -0.164 4.180 4.350 -0.010 0.000 0.268 66 T C 1.908 176.639 174.700 0.052 0.000 1.044 66 T CA 1.936 64.046 62.100 0.016 0.000 1.139 66 T CB -0.307 68.549 68.868 -0.021 0.000 0.867 66 T HN 0.364 nan 8.240 nan 0.000 0.454 67 T N 1.968 116.534 114.554 0.021 0.000 2.684 67 T HA -0.115 4.229 4.350 -0.010 0.000 0.267 67 T C 2.345 177.066 174.700 0.033 0.000 1.036 67 T CA 1.342 63.463 62.100 0.034 0.000 1.148 67 T CB -0.573 68.321 68.868 0.044 0.000 0.863 67 T HN 0.445 nan 8.240 nan 0.000 0.436 68 A N 0.828 123.664 122.820 0.027 0.000 1.877 68 A HA -0.182 4.132 4.320 -0.010 0.000 0.216 68 A C 1.986 179.580 177.584 0.017 0.000 1.186 68 A CA 2.389 54.434 52.037 0.013 0.000 0.620 68 A CB -1.035 17.971 19.000 0.009 0.000 0.822 68 A HN 0.716 nan 8.150 nan 0.000 0.443 69 H N -0.119 118.934 119.070 -0.029 0.000 2.290 69 H HA -0.069 4.481 4.556 -0.010 0.000 0.298 69 H C 1.768 177.085 175.328 -0.019 0.000 1.087 69 H CA 2.148 58.180 56.048 -0.027 0.000 1.291 69 H CB -0.277 29.471 29.762 -0.023 0.000 1.369 69 H HN 0.359 nan 8.280 nan 0.000 0.492 70 L N -0.270 120.978 121.223 0.042 0.000 2.046 70 L HA -0.139 4.195 4.340 -0.010 0.000 0.208 70 L C 2.899 179.733 176.870 -0.061 0.000 1.077 70 L CA 0.949 55.783 54.840 -0.010 0.000 0.747 70 L CB -0.671 41.423 42.059 0.059 0.000 0.896 70 L HN 0.464 nan 8.230 nan 0.000 0.432 71 A N 0.196 122.991 122.820 -0.041 0.000 1.877 71 A HA -0.165 4.149 4.320 -0.010 0.000 0.216 71 A C 2.236 179.776 177.584 -0.072 0.000 1.186 71 A CA 1.492 53.506 52.037 -0.039 0.000 0.620 71 A CB -0.712 18.276 19.000 -0.020 0.000 0.822 71 A HN 0.367 nan 8.150 nan 0.000 0.443 72 L N -0.767 120.387 121.223 -0.114 0.000 2.156 72 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 72 L C 2.315 179.092 176.870 -0.155 0.000 1.095 72 L CA 1.250 56.004 54.840 -0.144 0.000 0.770 72 L CB -0.519 41.433 42.059 -0.179 0.000 0.914 72 L HN 0.368 nan 8.230 nan 0.000 0.439 73 D N -0.158 120.116 120.400 -0.210 0.000 2.084 73 D HA -0.183 4.451 4.640 -0.010 0.000 0.194 73 D C 2.307 178.560 176.300 -0.079 0.000 0.990 73 D CA 1.411 55.305 54.000 -0.177 0.000 0.826 73 D CB 0.156 40.815 40.800 -0.234 0.000 0.971 73 D HN -0.002 nan 8.370 nan 0.000 0.453 74 S N -1.053 114.610 115.700 -0.062 0.000 2.447 74 S HA 0.010 4.474 4.470 -0.010 0.000 0.233 74 S C 1.664 176.255 174.600 -0.015 0.000 1.006 74 S CA 0.892 59.077 58.200 -0.025 0.000 0.957 74 S CB -0.083 63.109 63.200 -0.014 0.000 0.773 74 S HN 0.405 nan 8.310 nan 0.000 0.507 75 A N 0.321 123.124 122.820 -0.028 0.000 2.275 75 A HA 0.235 4.549 4.320 -0.010 0.000 0.212 75 A C 0.641 178.224 177.584 -0.002 0.000 1.201 75 A CA 0.394 52.423 52.037 -0.014 0.000 0.843 75 A CB -0.113 18.870 19.000 -0.029 0.000 0.873 75 A HN 0.361 nan 8.150 nan 0.000 0.492 76 D N -0.845 119.554 120.400 -0.002 0.000 2.708 76 D HA -0.139 4.495 4.640 -0.010 0.000 0.236 76 D C 0.189 176.534 176.300 0.074 0.000 1.146 76 D CA 0.657 54.685 54.000 0.047 0.000 0.662 76 D CB -0.576 40.268 40.800 0.074 0.000 1.059 76 D HN 0.386 nan 8.370 nan 0.000 0.428 77 R N 0.223 120.680 120.500 -0.073 0.000 2.698 77 R HA 0.138 4.473 4.340 -0.010 0.000 0.422 77 R C 1.318 177.334 176.300 -0.472 0.000 1.073 77 R CA -0.613 55.288 56.100 -0.332 0.000 1.054 77 R CB -0.017 30.092 30.300 -0.319 0.000 1.373 77 R HN 0.141 nan 8.270 nan 0.000 0.593 78 L N 1.037 122.128 121.223 -0.220 0.000 2.191 78 L HA -0.092 4.242 4.340 -0.010 0.000 0.212 78 L C 1.882 178.684 176.870 -0.114 0.000 1.103 78 L CA 1.584 56.333 54.840 -0.152 0.000 0.769 78 L CB -0.474 41.555 42.059 -0.050 0.000 0.908 78 L HN 0.451 nan 8.230 nan 0.000 0.438 79 W N 0.569 121.855 121.300 -0.023 0.000 2.937 79 W HA 0.146 4.806 4.660 -0.001 0.000 0.245 79 W C 0.890 177.398 176.519 -0.017 0.000 1.306 79 W CA -0.612 56.725 57.345 -0.014 0.000 1.470 79 W CB -1.389 28.064 29.460 -0.011 0.000 1.132 79 W HN 0.104 nan 8.180 nan 0.000 0.675 80 I N 0.943 121.165 120.570 -0.580 0.000 2.823 80 I HA 0.381 4.545 4.170 -0.010 0.000 0.290 80 I C -2.069 173.928 176.117 -0.199 0.000 1.091 80 I CA -2.261 58.717 61.300 -0.537 0.000 1.365 80 I CB -0.303 37.261 38.000 -0.727 0.000 1.427 80 I HN -0.400 nan 8.210 nan 0.000 0.583 81 P HA 0.145 nan 4.420 nan 0.000 0.269 81 P C -0.813 176.378 177.300 -0.182 0.000 1.209 81 P CA -0.150 62.888 63.100 -0.104 0.000 0.776 81 P CB 0.957 32.605 31.700 -0.086 0.000 0.876 82 V N 3.890 123.713 119.914 -0.151 0.000 2.709 82 V HA 0.657 4.771 4.120 -0.010 0.000 0.308 82 V C -1.181 174.826 176.094 -0.144 0.000 1.062 82 V CA -0.679 61.514 62.300 -0.179 0.000 0.901 82 V CB 1.884 33.646 31.823 -0.102 0.000 1.003 82 V HN 0.348 nan 8.190 nan 0.000 0.425 83 R N 4.879 125.264 120.500 -0.190 0.000 2.686 83 R HA 0.663 4.997 4.340 -0.010 0.000 0.283 83 R C -1.020 175.335 176.300 0.092 0.000 0.978 83 R CA -0.644 55.454 56.100 -0.003 0.000 0.897 83 R CB 2.497 32.864 30.300 0.112 0.000 1.192 83 R HN 0.839 nan 8.270 nan 0.000 0.457 84 R N 0.114 120.666 120.500 0.086 0.000 2.740 84 R HA 0.623 4.957 4.340 -0.010 0.000 0.282 84 R C -0.631 175.654 176.300 -0.026 0.000 0.969 84 R CA -0.807 55.314 56.100 0.035 0.000 0.918 84 R CB 2.399 32.704 30.300 0.008 0.000 1.175 84 R HN 0.515 nan 8.270 nan 0.000 0.464 85 S N 1.320 116.932 115.700 -0.147 0.000 2.543 85 S HA 0.174 4.638 4.470 -0.010 0.000 0.271 85 S C 0.348 174.842 174.600 -0.177 0.000 1.148 85 S CA -0.946 57.087 58.200 -0.278 0.000 0.914 85 S CB 0.720 63.357 63.200 -0.937 0.000 1.096 85 S HN 0.859 nan 8.310 nan 0.000 0.471 86 W N 5.431 126.657 121.300 -0.122 0.000 2.387 86 W HA -0.085 4.569 4.660 -0.010 0.000 0.272 86 W C 0.788 177.246 176.519 -0.101 0.000 1.224 86 W CA 0.684 57.962 57.345 -0.113 0.000 1.210 86 W CB -0.608 28.867 29.460 0.025 0.000 1.125 86 W HN 0.706 nan 8.180 nan 0.000 0.572 87 R N 0.358 120.306 120.500 -0.921 0.000 2.285 87 R HA -0.033 4.302 4.340 -0.010 0.000 0.213 87 R C 1.953 178.116 176.300 -0.229 0.000 1.068 87 R CA 0.472 56.046 56.100 -0.877 0.000 1.004 87 R CB -0.153 29.608 30.300 -0.898 0.000 0.873 87 R HN 0.166 nan 8.270 nan 0.000 0.467 88 L N 0.642 121.772 121.223 -0.154 0.000 2.607 88 L HA 0.124 4.458 4.340 -0.010 0.000 0.228 88 L C -0.047 176.901 176.870 0.129 0.000 1.123 88 L CA 0.299 55.184 54.840 0.074 0.000 0.890 88 L CB -0.660 41.427 42.059 0.048 0.000 1.103 88 L HN 0.063 nan 8.230 nan 0.000 0.468 89 N N 1.337 120.047 118.700 0.016 0.000 2.374 89 N HA -0.072 4.662 4.740 -0.010 0.000 0.241 89 N C 0.452 175.973 175.510 0.018 0.000 1.262 89 N CA 0.189 53.186 53.050 -0.089 0.000 0.880 89 N CB 0.315 38.517 38.487 -0.475 0.000 1.105 89 N HN 0.054 nan 8.380 nan 0.000 0.438 90 E N 0.665 120.713 120.200 -0.254 0.000 2.458 90 E HA -0.106 4.238 4.350 -0.010 0.000 0.264 90 E C -0.092 176.703 176.600 0.324 0.000 1.097 90 E CA -0.034 56.361 56.400 -0.008 0.000 0.973 90 E CB 0.466 30.062 29.700 -0.174 0.000 0.963 90 E HN 0.350 nan 8.360 nan 0.000 0.451 91 R N 2.346 123.050 120.500 0.340 0.000 2.640 91 R HA -0.054 4.280 4.340 -0.010 0.000 0.270 91 R C -0.135 176.422 176.300 0.429 0.000 1.024 91 R CA -0.195 56.114 56.100 0.348 0.000 1.085 91 R CB 0.266 30.680 30.300 0.190 0.000 0.963 91 R HN 0.600 nan 8.270 nan 0.000 0.426 92 H N 3.785 122.887 119.070 0.054 0.000 2.767 92 H HA -0.031 4.519 4.556 -0.010 0.000 0.316 92 H C -0.426 174.831 175.328 -0.119 0.000 1.059 92 H CA 0.465 56.341 56.048 -0.287 0.000 1.461 92 H CB 0.622 29.818 29.762 -0.943 0.000 1.475 92 H HN 0.638 nan 8.280 nan 0.000 0.531 93 Y N 3.668 123.835 120.300 -0.221 0.000 2.468 93 Y HA 0.104 4.649 4.550 -0.010 0.000 0.268 93 Y C 1.825 177.623 175.900 -0.171 0.000 1.177 93 Y CA 0.611 58.607 58.100 -0.172 0.000 1.265 93 Y CB 0.027 38.405 38.460 -0.137 0.000 1.103 93 Y HN 1.068 nan 8.280 nan 0.000 0.522 94 G N 1.150 110.055 108.800 0.176 0.000 2.596 94 G HA2 -0.399 3.555 3.960 -0.010 0.000 0.295 94 G HA3 -0.399 3.555 3.960 -0.010 0.000 0.295 94 G C 1.445 176.346 174.900 0.001 0.000 1.240 94 G CA 0.552 45.672 45.100 0.034 0.000 0.985 94 G HN 0.568 nan 8.290 nan 0.000 0.555 95 A N -1.315 121.430 122.820 -0.125 0.000 2.172 95 A HA 0.345 4.659 4.320 -0.010 0.000 0.216 95 A C 2.378 179.990 177.584 0.046 0.000 1.154 95 A CA 2.124 54.154 52.037 -0.011 0.000 0.701 95 A CB -0.230 18.764 19.000 -0.010 0.000 0.789 95 A HN 0.897 nan 8.150 nan 0.000 0.465 96 L N -0.072 121.112 121.223 -0.065 0.000 2.465 96 L HA -0.030 4.304 4.340 -0.010 0.000 0.224 96 L C 1.145 178.135 176.870 0.199 0.000 1.145 96 L CA 0.862 55.725 54.840 0.038 0.000 0.834 96 L CB -0.617 41.282 42.059 -0.267 0.000 0.944 96 L HN 0.437 nan 8.230 nan 0.000 0.451 97 Q N -0.370 119.535 119.800 0.176 0.000 2.255 97 Q HA 0.308 4.642 4.340 -0.010 0.000 0.280 97 Q C 1.233 177.335 176.000 0.169 0.000 1.068 97 Q CA 0.772 56.697 55.803 0.204 0.000 0.911 97 Q CB 0.201 29.027 28.738 0.147 0.000 1.157 97 Q HN 0.426 nan 8.270 nan 0.000 0.380 98 G N 1.910 110.710 108.800 -0.000 0.000 2.195 98 G HA2 -0.230 3.724 3.960 -0.010 0.000 0.246 98 G HA3 -0.230 3.724 3.960 -0.010 0.000 0.246 98 G C -0.358 174.355 174.900 -0.312 0.000 0.984 98 G CA -0.408 44.338 45.100 -0.590 0.000 0.633 98 G HN 0.402 nan 8.290 nan 0.000 0.525 99 L N 1.910 123.145 121.223 0.021 0.000 2.360 99 L HA 0.654 4.988 4.340 -0.010 0.000 0.271 99 L C 0.429 177.355 176.870 0.094 0.000 1.057 99 L CA -0.758 54.159 54.840 0.128 0.000 0.803 99 L CB 1.408 43.662 42.059 0.325 0.000 1.207 99 L HN 0.418 nan 8.230 nan 0.000 0.445 100 D N 0.330 120.748 120.400 0.030 0.000 2.388 100 D HA 0.192 4.826 4.640 -0.010 0.000 0.254 100 D C 0.791 177.211 176.300 0.199 0.000 1.111 100 D CA -0.643 53.331 54.000 -0.044 0.000 0.993 100 D CB 0.817 41.564 40.800 -0.089 0.000 1.118 100 D HN 0.453 nan 8.370 nan 0.000 0.502 101 K N 0.465 120.970 120.400 0.175 0.000 2.001 101 K HA -0.299 4.015 4.320 -0.010 0.000 0.214 101 K C 1.881 178.618 176.600 0.227 0.000 1.050 101 K CA 1.609 58.157 56.287 0.434 0.000 0.934 101 K CB -0.744 31.881 32.500 0.207 0.000 0.718 101 K HN 0.526 nan 8.250 nan 0.000 0.443 102 A N 2.487 125.347 122.820 0.067 0.000 1.873 102 A HA -0.310 4.004 4.320 -0.010 0.000 0.219 102 A C 2.032 179.659 177.584 0.072 0.000 1.269 102 A CA 2.791 54.840 52.037 0.021 0.000 0.671 102 A CB -1.154 17.846 19.000 -0.000 0.000 0.842 102 A HN 0.770 nan 8.150 nan 0.000 0.460 103 E N -1.365 118.896 120.200 0.101 0.000 2.130 103 E HA -0.207 4.137 4.350 -0.010 0.000 0.196 103 E C 1.854 178.575 176.600 0.202 0.000 0.998 103 E CA 1.725 58.195 56.400 0.117 0.000 0.806 103 E CB -0.871 28.896 29.700 0.112 0.000 0.738 103 E HN 0.544 nan 8.360 nan 0.000 0.459 104 T N 1.138 115.908 114.554 0.360 0.000 2.770 104 T HA -0.054 4.290 4.350 -0.010 0.000 0.263 104 T C 1.738 176.753 174.700 0.525 0.000 1.039 104 T CA 1.140 63.586 62.100 0.577 0.000 1.142 104 T CB -0.056 69.308 68.868 0.826 0.000 0.868 104 T HN 0.156 nan 8.240 nan 0.000 0.435 105 K N 1.077 121.676 120.400 0.333 0.000 2.147 105 K HA 0.020 4.335 4.320 -0.010 0.000 0.205 105 K C 2.548 179.198 176.600 0.085 0.000 1.049 105 K CA 1.029 57.395 56.287 0.132 0.000 0.936 105 K CB -0.211 32.198 32.500 -0.152 0.000 0.722 105 K HN 0.274 nan 8.250 nan 0.000 0.446 106 A N 1.395 124.254 122.820 0.066 0.000 1.898 106 A HA -0.136 4.178 4.320 -0.010 0.000 0.216 106 A C 2.083 179.641 177.584 -0.044 0.000 1.181 106 A CA 1.122 53.163 52.037 0.007 0.000 0.620 106 A CB -0.261 18.742 19.000 0.006 0.000 0.819 106 A HN 0.147 nan 8.150 nan 0.000 0.442 107 R N -2.492 117.948 120.500 -0.100 0.000 2.119 107 R HA -0.028 4.306 4.340 -0.010 0.000 0.222 107 R C 0.744 176.720 176.300 -0.540 0.000 1.088 107 R CA 1.337 57.177 56.100 -0.434 0.000 0.984 107 R CB -0.055 29.785 30.300 -0.766 0.000 0.884 107 R HN 0.682 nan 8.270 nan 0.000 0.447 108 Y N -1.476 118.918 120.300 0.156 0.000 2.499 108 Y HA 0.325 4.869 4.550 -0.010 0.000 0.253 108 Y C 0.658 176.551 175.900 -0.011 0.000 1.105 108 Y CA 0.265 58.447 58.100 0.137 0.000 1.240 108 Y CB 1.140 39.800 38.460 0.332 0.000 1.289 108 Y HN 0.165 nan 8.280 nan 0.000 0.534 109 G N 1.126 109.988 108.800 0.103 0.000 2.733 109 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.686 109 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.686 109 G C 0.469 175.368 174.900 -0.001 0.000 1.373 109 G CA -0.149 44.964 45.100 0.020 0.000 0.838 109 G HN 0.243 nan 8.290 nan 0.000 0.588 110 E N 0.324 120.508 120.200 -0.028 0.000 2.152 110 E HA -0.066 4.278 4.350 -0.010 0.000 0.192 110 E C 2.056 178.634 176.600 -0.037 0.000 0.983 110 E CA 1.266 57.648 56.400 -0.030 0.000 0.818 110 E CB 0.256 29.924 29.700 -0.054 0.000 0.758 110 E HN 0.763 nan 8.360 nan 0.000 0.467 111 E N 1.220 121.371 120.200 -0.082 0.000 2.051 111 E HA -0.176 4.168 4.350 -0.010 0.000 0.192 111 E C 2.214 178.670 176.600 -0.240 0.000 0.991 111 E CA 0.939 57.271 56.400 -0.115 0.000 0.799 111 E CB 0.046 29.687 29.700 -0.098 0.000 0.748 111 E HN 0.286 nan 8.360 nan 0.000 0.449 112 Q N -0.326 119.222 119.800 -0.419 0.000 2.123 112 Q HA -0.127 4.207 4.340 -0.010 0.000 0.199 112 Q C 2.024 177.309 176.000 -1.191 0.000 0.966 112 Q CA 0.703 55.895 55.803 -1.018 0.000 0.845 112 Q CB -0.153 27.776 28.738 -1.348 0.000 0.907 112 Q HN 0.236 nan 8.270 nan 0.000 0.439 113 F N 1.692 121.225 119.950 -0.695 0.000 2.154 113 F HA -0.300 4.222 4.527 -0.010 0.000 0.301 113 F C 2.302 178.010 175.800 -0.153 0.000 1.087 113 F CA 1.855 59.696 58.000 -0.266 0.000 1.274 113 F CB -0.097 38.871 39.000 -0.053 0.000 1.009 113 F HN 0.051 nan 8.300 nan 0.000 0.485 114 M N -0.306 119.324 119.600 0.051 0.000 2.123 114 M HA -0.025 4.449 4.480 -0.010 0.000 0.263 114 M C 2.253 178.532 176.300 -0.036 0.000 1.069 114 M CA 1.886 57.224 55.300 0.062 0.000 1.133 114 M CB -0.439 32.187 32.600 0.043 0.000 1.356 114 M HN 0.081 nan 8.290 nan 0.000 0.415 115 A N 0.251 122.981 122.820 -0.150 0.000 1.933 115 A HA -0.166 4.148 4.320 -0.010 0.000 0.218 115 A C 1.699 179.298 177.584 0.025 0.000 1.175 115 A CA 1.508 53.492 52.037 -0.088 0.000 0.628 115 A CB -1.292 17.626 19.000 -0.136 0.000 0.814 115 A HN 0.847 nan 8.150 nan 0.000 0.444 116 W N -0.404 120.807 121.300 -0.149 0.000 2.467 116 W HA 0.062 4.716 4.660 -0.009 0.000 0.275 116 W C 2.355 178.710 176.519 -0.273 0.000 1.239 116 W CA 0.827 58.018 57.345 -0.256 0.000 1.266 116 W CB -0.663 28.573 29.460 -0.372 0.000 1.112 116 W HN 0.353 nan 8.180 nan 0.000 0.576 117 R N 0.487 120.979 120.500 -0.013 0.000 2.062 117 R HA -0.025 4.309 4.340 -0.010 0.000 0.226 117 R C 2.583 178.904 176.300 0.035 0.000 1.125 117 R CA 2.454 58.545 56.100 -0.016 0.000 0.966 117 R CB -0.360 29.949 30.300 0.016 0.000 0.861 117 R HN -0.044 nan 8.270 nan 0.000 0.433 118 R N -0.098 120.429 120.500 0.046 0.000 2.472 118 R HA 0.270 4.604 4.340 -0.010 0.000 0.279 118 R C 0.516 176.855 176.300 0.065 0.000 0.953 118 R CA 0.348 56.483 56.100 0.058 0.000 1.088 118 R CB -0.205 30.130 30.300 0.058 0.000 1.197 118 R HN 0.174 nan 8.270 nan 0.000 0.536 119 S N -1.258 114.480 115.700 0.063 0.000 2.603 119 S HA 0.305 4.770 4.470 -0.010 0.000 0.268 119 S C 0.578 175.246 174.600 0.114 0.000 1.317 119 S CA -0.404 57.845 58.200 0.082 0.000 1.012 119 S CB 0.614 63.858 63.200 0.072 0.000 0.926 119 S HN 0.491 nan 8.310 nan 0.000 0.539 120 Y N 2.166 122.466 120.300 -0.000 0.000 2.436 120 Y HA 0.256 4.800 4.550 -0.010 0.000 0.288 120 Y C 0.902 176.794 175.900 -0.014 0.000 1.112 120 Y CA 1.210 59.307 58.100 -0.006 0.000 1.220 120 Y CB 0.208 38.668 38.460 0.001 0.000 1.073 120 Y HN 0.717 nan 8.280 nan 0.000 0.552 121 D N -1.205 119.188 120.400 -0.011 0.000 2.479 121 D HA 0.159 4.793 4.640 -0.010 0.000 0.218 121 D C -0.507 175.757 176.300 -0.060 0.000 1.177 121 D CA 0.175 54.121 54.000 -0.089 0.000 0.830 121 D CB 0.713 41.528 40.800 0.025 0.000 1.014 121 D HN -0.038 nan 8.370 nan 0.000 0.503 122 T N 3.197 117.732 114.554 -0.032 0.000 2.821 122 T HA 0.336 4.680 4.350 -0.010 0.000 0.307 122 T C -2.548 172.103 174.700 -0.082 0.000 1.034 122 T CA -1.524 60.574 62.100 -0.004 0.000 0.953 122 T CB 1.720 70.653 68.868 0.109 0.000 0.968 122 T HN -0.057 nan 8.240 nan 0.000 0.462 123 P HA 0.381 nan 4.420 nan 0.000 0.276 123 P C -2.762 174.163 177.300 -0.625 0.000 1.244 123 P CA -1.836 61.055 63.100 -0.349 0.000 0.801 123 P CB 0.025 31.537 31.700 -0.312 0.000 1.006 124 P HA 0.264 nan 4.420 nan 0.000 0.274 124 P C -2.417 174.250 177.300 -1.055 0.000 1.260 124 P CA -1.473 60.700 63.100 -1.545 0.000 0.793 124 P CB -1.430 29.567 31.700 -1.171 0.000 1.048 125 P HA 0.186 nan 4.420 nan 0.000 0.269 125 P C -2.373 174.690 177.300 -0.395 0.000 1.215 125 P CA -0.991 61.765 63.100 -0.573 0.000 0.780 125 P CB -1.079 30.326 31.700 -0.491 0.000 0.898 126 P HA 0.149 nan 4.420 nan 0.000 0.271 126 P C 0.075 177.291 177.300 -0.141 0.000 1.216 126 P CA 0.040 63.008 63.100 -0.220 0.000 0.776 126 P CB 0.341 31.934 31.700 -0.178 0.000 0.881 127 I N 1.305 121.808 120.570 -0.111 0.000 2.779 127 I HA 0.053 4.218 4.170 -0.010 0.000 0.285 127 I C 0.864 176.969 176.117 -0.020 0.000 1.134 127 I CA -0.376 60.917 61.300 -0.011 0.000 1.398 127 I CB 0.489 38.538 38.000 0.083 0.000 1.404 127 I HN 0.380 nan 8.210 nan 0.000 0.587 128 E N 6.866 127.077 120.200 0.018 0.000 2.316 128 E HA 0.122 4.466 4.350 -0.010 0.000 0.275 128 E C -0.494 176.108 176.600 0.003 0.000 1.029 128 E CA -0.582 55.822 56.400 0.007 0.000 0.871 128 E CB 0.712 30.425 29.700 0.022 0.000 1.022 128 E HN 0.497 nan 8.360 nan 0.000 0.418 129 R N 2.488 122.979 120.500 -0.015 0.000 2.522 129 R HA 0.076 4.411 4.340 -0.010 0.000 0.284 129 R C 0.880 177.178 176.300 -0.002 0.000 1.032 129 R CA 1.242 57.333 56.100 -0.015 0.000 1.049 129 R CB 0.302 30.586 30.300 -0.027 0.000 0.956 129 R HN 0.950 nan 8.270 nan 0.000 0.422 130 G N 1.918 110.721 108.800 0.006 0.000 2.162 130 G HA2 -0.335 3.619 3.960 -0.010 0.000 0.260 130 G HA3 -0.335 3.619 3.960 -0.010 0.000 0.260 130 G C 0.204 175.103 174.900 -0.002 0.000 0.976 130 G CA 0.533 45.636 45.100 0.005 0.000 0.655 130 G HN 0.708 nan 8.290 nan 0.000 0.533 131 S N -1.151 114.553 115.700 0.006 0.000 2.641 131 S HA 0.475 4.940 4.470 -0.010 0.000 0.261 131 S C 1.310 175.877 174.600 -0.054 0.000 1.257 131 S CA 0.559 58.751 58.200 -0.012 0.000 0.983 131 S CB 1.232 64.445 63.200 0.021 0.000 0.990 131 S HN 0.500 nan 8.310 nan 0.000 0.572 132 Q N -0.733 118.968 119.800 -0.166 0.000 2.167 132 Q HA -0.039 4.296 4.340 -0.010 0.000 0.202 132 Q C 0.008 175.745 176.000 -0.438 0.000 0.970 132 Q CA 1.356 56.925 55.803 -0.389 0.000 0.855 132 Q CB -0.146 28.189 28.738 -0.672 0.000 0.911 132 Q HN 0.776 nan 8.270 nan 0.000 0.438 133 F N -0.051 119.975 119.950 0.126 0.000 2.772 133 F HA 0.366 4.887 4.527 -0.010 0.000 0.302 133 F C 0.135 176.004 175.800 0.115 0.000 1.136 133 F CA -0.461 57.629 58.000 0.150 0.000 1.322 133 F CB 0.711 39.850 39.000 0.231 0.000 0.967 133 F HN -0.144 nan 8.300 nan 0.000 0.513 134 S N -0.130 115.692 115.700 0.202 0.000 2.617 134 S HA 0.370 4.834 4.470 -0.010 0.000 0.283 134 S C 0.788 175.493 174.600 0.176 0.000 1.189 134 S CA -0.194 58.109 58.200 0.172 0.000 1.036 134 S CB 1.370 64.632 63.200 0.103 0.000 1.014 134 S HN 0.284 nan 8.310 nan 0.000 0.522 135 Q N 0.977 120.902 119.800 0.209 0.000 2.217 135 Q HA 0.145 4.479 4.340 -0.010 0.000 0.217 135 Q C 1.250 177.399 176.000 0.249 0.000 0.844 135 Q CA 0.073 56.046 55.803 0.284 0.000 0.957 135 Q CB 0.359 29.372 28.738 0.457 0.000 1.127 135 Q HN 0.842 nan 8.270 nan 0.000 0.503 136 D N -0.267 120.208 120.400 0.124 0.000 2.265 136 D HA -0.172 4.463 4.640 -0.010 0.000 0.208 136 D C 0.975 177.327 176.300 0.088 0.000 0.977 136 D CA 1.277 55.317 54.000 0.066 0.000 0.871 136 D CB 0.246 41.043 40.800 -0.005 0.000 0.925 136 D HN 0.223 nan 8.370 nan 0.000 0.485 137 A N 0.303 123.180 122.820 0.096 0.000 2.308 137 A HA 0.017 4.331 4.320 -0.010 0.000 0.217 137 A C 0.812 178.444 177.584 0.080 0.000 1.216 137 A CA -0.272 51.806 52.037 0.068 0.000 0.864 137 A CB 0.073 19.099 19.000 0.043 0.000 0.902 137 A HN 0.078 nan 8.150 nan 0.000 0.499 138 D N 1.103 121.585 120.400 0.137 0.000 2.425 138 D HA 0.093 4.727 4.640 -0.010 0.000 0.247 138 D C -1.396 174.916 176.300 0.021 0.000 1.147 138 D CA -1.375 52.675 54.000 0.084 0.000 0.879 138 D CB 1.352 42.226 40.800 0.123 0.000 1.179 138 D HN 0.098 nan 8.370 nan 0.000 0.456 139 P HA -0.138 nan 4.420 nan 0.000 0.225 139 P C 1.110 178.344 177.300 -0.111 0.000 1.148 139 P CA 0.706 63.778 63.100 -0.047 0.000 0.779 139 P CB 0.030 31.703 31.700 -0.045 0.000 0.780 140 R N -1.020 119.331 120.500 -0.249 0.000 2.280 140 R HA -0.066 4.269 4.340 -0.010 0.000 0.207 140 R C 0.778 176.810 176.300 -0.446 0.000 1.043 140 R CA 0.986 56.849 56.100 -0.395 0.000 1.006 140 R CB -0.794 29.157 30.300 -0.581 0.000 0.885 140 R HN 0.156 nan 8.270 nan 0.000 0.467 141 Y N -0.100 120.186 120.300 -0.023 0.000 2.531 141 Y HA 0.460 5.004 4.550 -0.009 0.000 0.249 141 Y C 2.054 177.907 175.900 -0.078 0.000 1.168 141 Y CA -0.563 57.495 58.100 -0.068 0.000 1.226 141 Y CB 0.471 38.930 38.460 -0.002 0.000 1.177 141 Y HN 0.149 nan 8.280 nan 0.000 0.527 142 A N 0.057 122.902 122.820 0.043 0.000 1.978 142 A HA -0.195 4.119 4.320 -0.010 0.000 0.220 142 A C 1.672 179.261 177.584 0.008 0.000 1.170 142 A CA 2.191 54.241 52.037 0.022 0.000 0.636 142 A CB -0.370 18.633 19.000 0.005 0.000 0.810 142 A HN 0.260 nan 8.150 nan 0.000 0.448 143 D N -0.393 120.012 120.400 0.008 0.000 2.363 143 D HA -0.005 4.629 4.640 -0.010 0.000 0.220 143 D C 1.279 177.574 176.300 -0.008 0.000 0.994 143 D CA 0.957 54.965 54.000 0.014 0.000 0.890 143 D CB -0.122 40.703 40.800 0.042 0.000 0.906 143 D HN 0.770 nan 8.370 nan 0.000 0.530 144 I N -4.340 116.191 120.570 -0.065 0.000 3.816 144 I HA 0.430 4.594 4.170 -0.010 0.000 0.334 144 I C 0.893 176.940 176.117 -0.117 0.000 1.551 144 I CA -0.332 60.888 61.300 -0.133 0.000 1.153 144 I CB 0.203 37.973 38.000 -0.384 0.000 1.197 144 I HN -0.111 nan 8.210 nan 0.000 0.439 145 G N 1.557 110.322 108.800 -0.058 0.000 2.198 145 G HA2 -0.134 3.820 3.960 -0.010 0.000 0.260 145 G HA3 -0.134 3.820 3.960 -0.010 0.000 0.260 145 G C 1.029 175.897 174.900 -0.053 0.000 1.025 145 G CA 0.159 45.229 45.100 -0.050 0.000 0.769 145 G HN 1.507 nan 8.290 nan 0.000 0.507 146 G N -2.077 106.712 108.800 -0.018 0.000 2.241 146 G HA2 0.416 4.370 3.960 -0.010 0.000 0.244 146 G HA3 0.416 4.370 3.960 -0.010 0.000 0.244 146 G C 1.524 176.375 174.900 -0.081 0.000 0.998 146 G CA 0.757 45.865 45.100 0.013 0.000 0.621 146 G HN 2.988 nan 8.290 nan 0.000 0.519 147 G N -0.395 108.279 108.800 -0.209 0.000 2.710 147 G HA2 0.340 4.295 3.960 -0.010 0.000 0.668 147 G HA3 0.340 4.295 3.960 -0.010 0.000 0.668 147 G C -1.741 172.896 174.900 -0.439 0.000 1.320 147 G CA 0.240 45.108 45.100 -0.387 0.000 0.860 147 G HN 1.122 nan 8.290 nan 0.000 0.538 148 P HA 0.428 nan 4.420 nan 0.000 0.274 148 P C 0.788 177.577 177.300 -0.850 0.000 1.237 148 P CA -0.444 62.314 63.100 -0.570 0.000 0.793 148 P CB 0.736 32.133 31.700 -0.505 0.000 0.977 149 L N -0.501 120.310 121.223 -0.688 0.000 2.640 149 L HA 0.239 4.573 4.340 -0.010 0.000 0.230 149 L C 1.098 177.477 176.870 -0.819 0.000 1.123 149 L CA 0.425 54.826 54.840 -0.731 0.000 0.900 149 L CB 0.214 42.052 42.059 -0.369 0.000 1.146 149 L HN 0.528 nan 8.230 nan 0.000 0.484 150 T N -0.523 113.551 114.554 -0.801 0.000 2.831 150 T HA 0.359 4.703 4.350 -0.010 0.000 0.333 150 T C -1.876 172.575 174.700 -0.415 0.000 1.684 150 T CA -0.511 61.283 62.100 -0.511 0.000 1.049 150 T CB 1.772 70.401 68.868 -0.397 0.000 1.518 150 T HN 0.122 nan 8.240 nan 0.000 0.491 151 E N 0.905 120.923 120.200 -0.303 0.000 2.343 151 E HA 0.528 4.873 4.350 -0.010 0.000 0.278 151 E C -0.716 175.728 176.600 -0.261 0.000 0.910 151 E CA -1.009 55.253 56.400 -0.230 0.000 0.757 151 E CB 1.769 31.400 29.700 -0.114 0.000 1.218 151 E HN 0.950 nan 8.360 nan 0.000 0.435 152 C N 0.502 119.661 119.300 -0.235 0.000 2.354 152 C HA 0.468 4.922 4.460 -0.010 0.000 0.381 152 C C 1.705 176.555 174.990 -0.233 0.000 1.240 152 C CA -0.819 58.050 59.018 -0.248 0.000 2.089 152 C CB 0.154 27.749 27.740 -0.240 0.000 2.234 152 C HN 0.921 nan 8.230 nan 0.000 0.544 153 L N 2.092 123.168 121.223 -0.245 0.000 2.079 153 L HA 0.030 4.364 4.340 -0.010 0.000 0.210 153 L C 2.560 179.203 176.870 -0.377 0.000 1.081 153 L CA 2.604 57.321 54.840 -0.205 0.000 0.752 153 L CB -1.429 40.602 42.059 -0.047 0.000 0.896 153 L HN 0.908 nan 8.230 nan 0.000 0.433 154 A N -0.981 121.364 122.820 -0.792 0.000 1.978 154 A HA -0.217 4.097 4.320 -0.010 0.000 0.220 154 A C 1.962 179.388 177.584 -0.263 0.000 1.170 154 A CA 1.904 53.489 52.037 -0.755 0.000 0.636 154 A CB -0.672 17.867 19.000 -0.768 0.000 0.810 154 A HN 0.552 nan 8.150 nan 0.000 0.448 155 D N -0.446 119.833 120.400 -0.202 0.000 2.194 155 D HA -0.047 4.588 4.640 -0.010 0.000 0.204 155 D C 2.061 178.360 176.300 -0.001 0.000 0.964 155 D CA 1.190 55.142 54.000 -0.080 0.000 0.846 155 D CB -0.232 40.521 40.800 -0.079 0.000 0.962 155 D HN 0.259 nan 8.370 nan 0.000 0.490 156 V N 0.895 120.802 119.914 -0.011 0.000 2.358 156 V HA -0.184 3.930 4.120 -0.010 0.000 0.246 156 V C 2.714 178.859 176.094 0.086 0.000 1.047 156 V CA 0.885 63.223 62.300 0.063 0.000 1.035 156 V CB -0.448 31.408 31.823 0.055 0.000 0.658 156 V HN 0.035 nan 8.190 nan 0.000 0.452 157 V N 0.485 120.434 119.914 0.059 0.000 2.282 157 V HA -0.319 3.796 4.120 -0.010 0.000 0.249 157 V C 2.729 178.891 176.094 0.113 0.000 1.057 157 V CA 2.283 64.654 62.300 0.118 0.000 1.032 157 V CB -1.108 30.799 31.823 0.140 0.000 0.645 157 V HN 0.575 nan 8.190 nan 0.000 0.447 158 A N 1.195 124.054 122.820 0.064 0.000 1.933 158 A HA -0.215 4.099 4.320 -0.010 0.000 0.218 158 A C 2.208 179.817 177.584 0.042 0.000 1.175 158 A CA 2.102 54.168 52.037 0.048 0.000 0.628 158 A CB -0.362 18.659 19.000 0.034 0.000 0.814 158 A HN 0.706 nan 8.150 nan 0.000 0.444 159 R N -1.816 118.714 120.500 0.051 0.000 2.254 159 R HA 0.240 4.574 4.340 -0.010 0.000 0.195 159 R C 1.558 177.787 176.300 -0.119 0.000 0.957 159 R CA 0.974 57.060 56.100 -0.023 0.000 1.024 159 R CB -1.048 29.260 30.300 0.012 0.000 0.952 159 R HN 0.393 nan 8.270 nan 0.000 0.484 160 F N 0.928 120.797 119.950 -0.135 0.000 2.098 160 F HA 0.079 4.600 4.527 -0.010 0.000 0.294 160 F C 1.638 177.403 175.800 -0.058 0.000 1.107 160 F CA 0.896 58.821 58.000 -0.126 0.000 1.234 160 F CB -0.340 38.607 39.000 -0.088 0.000 1.002 160 F HN 0.064 nan 8.300 nan 0.000 0.472 161 L N 1.402 122.522 121.223 -0.172 0.000 2.079 161 L HA -0.060 4.274 4.340 -0.010 0.000 0.210 161 L C -0.911 175.795 176.870 -0.274 0.000 1.081 161 L CA 1.990 56.660 54.840 -0.283 0.000 0.752 161 L CB -1.851 40.125 42.059 -0.139 0.000 0.896 161 L HN 0.015 nan 8.230 nan 0.000 0.433 162 P HA -0.232 nan 4.420 nan 0.000 0.216 162 P C 1.223 178.405 177.300 -0.196 0.000 1.150 162 P CA 1.452 64.461 63.100 -0.151 0.000 0.837 162 P CB -0.184 31.467 31.700 -0.082 0.000 0.786 163 Y N -1.365 118.710 120.300 -0.376 0.000 2.200 163 Y HA -0.165 4.379 4.550 -0.010 0.000 0.290 163 Y C 2.226 177.862 175.900 -0.440 0.000 1.137 163 Y CA 1.289 59.154 58.100 -0.392 0.000 1.163 163 Y CB -0.883 37.309 38.460 -0.446 0.000 0.988 163 Y HN -0.163 nan 8.280 nan 0.000 0.518 164 F N 0.626 120.199 119.950 -0.628 0.000 2.102 164 F HA -0.235 4.286 4.527 -0.009 0.000 0.298 164 F C 2.643 178.198 175.800 -0.407 0.000 1.105 164 F CA 2.400 60.060 58.000 -0.566 0.000 1.239 164 F CB -0.939 37.686 39.000 -0.625 0.000 0.991 164 F HN 0.152 nan 8.300 nan 0.000 0.474 165 T N -2.795 111.527 114.554 -0.387 0.000 2.812 165 T HA -0.118 4.226 4.350 -0.010 0.000 0.264 165 T C 1.540 176.015 174.700 -0.375 0.000 1.042 165 T CA 1.545 63.426 62.100 -0.365 0.000 1.140 165 T CB -0.610 68.148 68.868 -0.182 0.000 0.870 165 T HN 0.152 nan 8.240 nan 0.000 0.445 166 D N 0.280 120.466 120.400 -0.356 0.000 2.289 166 D HA 0.157 4.791 4.640 -0.010 0.000 0.207 166 D C 1.940 178.014 176.300 -0.377 0.000 0.966 166 D CA 0.318 54.137 54.000 -0.302 0.000 0.868 166 D CB 0.277 40.938 40.800 -0.232 0.000 0.943 166 D HN 0.367 nan 8.370 nan 0.000 0.514 167 V N -0.353 119.218 119.914 -0.573 0.000 2.950 167 V HA 0.110 4.224 4.120 -0.010 0.000 0.231 167 V C 2.072 177.827 176.094 -0.566 0.000 1.205 167 V CA 0.045 61.990 62.300 -0.593 0.000 1.239 167 V CB 0.154 31.393 31.823 -0.973 0.000 1.050 167 V HN 0.041 nan 8.190 nan 0.000 0.498 168 I N 0.320 120.422 120.570 -0.780 0.000 2.353 168 I HA -0.134 4.030 4.170 -0.010 0.000 0.248 168 I C 2.378 178.155 176.117 -0.567 0.000 1.119 168 I CA 1.051 61.929 61.300 -0.705 0.000 1.417 168 I CB -0.318 37.247 38.000 -0.725 0.000 1.078 168 I HN 0.139 nan 8.210 nan 0.000 0.421 169 V N 1.500 120.955 119.914 -0.765 0.000 2.407 169 V HA -0.221 3.893 4.120 -0.010 0.000 0.248 169 V C 2.652 178.574 176.094 -0.287 0.000 1.055 169 V CA 2.155 64.123 62.300 -0.554 0.000 1.049 169 V CB -1.356 30.141 31.823 -0.544 0.000 0.662 169 V HN 0.578 nan 8.190 nan 0.000 0.455 170 G N -0.358 108.286 108.800 -0.260 0.000 2.440 170 G HA2 -0.280 3.675 3.960 -0.010 0.000 0.218 170 G HA3 -0.280 3.675 3.960 -0.010 0.000 0.218 170 G C 1.244 176.085 174.900 -0.098 0.000 1.154 170 G CA 1.122 46.129 45.100 -0.154 0.000 0.767 170 G HN 0.502 nan 8.290 nan 0.000 0.552 171 D N 0.007 120.355 120.400 -0.086 0.000 2.117 171 D HA -0.049 4.585 4.640 -0.010 0.000 0.198 171 D C 2.457 178.749 176.300 -0.013 0.000 0.982 171 D CA 0.306 54.296 54.000 -0.015 0.000 0.828 171 D CB -0.209 40.627 40.800 0.060 0.000 0.967 171 D HN 0.115 nan 8.370 nan 0.000 0.464 172 L N 0.671 121.868 121.223 -0.043 0.000 2.093 172 L HA -0.045 4.289 4.340 -0.010 0.000 0.208 172 L C 2.307 179.167 176.870 -0.017 0.000 1.085 172 L CA 1.280 56.111 54.840 -0.015 0.000 0.755 172 L CB -0.696 41.348 42.059 -0.024 0.000 0.904 172 L HN -0.041 nan 8.230 nan 0.000 0.435 173 R N -0.369 120.106 120.500 -0.042 0.000 2.120 173 R HA -0.093 4.242 4.340 -0.010 0.000 0.234 173 R C 1.599 177.890 176.300 -0.016 0.000 1.123 173 R CA 1.442 57.523 56.100 -0.031 0.000 0.975 173 R CB 0.042 30.313 30.300 -0.048 0.000 0.866 173 R HN 0.358 nan 8.270 nan 0.000 0.446 174 V N -2.674 117.231 119.914 -0.014 0.000 3.499 174 V HA 0.416 4.530 4.120 -0.010 0.000 0.308 174 V C 0.754 176.853 176.094 0.008 0.000 1.319 174 V CA 0.461 62.759 62.300 -0.003 0.000 1.194 174 V CB 0.037 31.857 31.823 -0.004 0.000 1.072 174 V HN 0.434 nan 8.190 nan 0.000 0.426 175 G N 0.203 109.009 108.800 0.011 0.000 2.175 175 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.244 175 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.244 175 G C 0.208 175.125 174.900 0.027 0.000 0.982 175 G CA 0.178 45.290 45.100 0.020 0.000 0.641 175 G HN 0.624 nan 8.290 nan 0.000 0.527 176 K N 1.127 121.544 120.400 0.028 0.000 2.382 176 K HA 0.400 4.714 4.320 -0.010 0.000 0.275 176 K C 0.221 176.847 176.600 0.043 0.000 1.009 176 K CA 0.292 56.600 56.287 0.035 0.000 0.970 176 K CB 0.529 33.052 32.500 0.038 0.000 0.934 176 K HN 0.094 nan 8.250 nan 0.000 0.479 177 T N 2.442 117.019 114.554 0.039 0.000 2.761 177 T HA 0.175 4.519 4.350 -0.010 0.000 0.296 177 T C -0.265 174.465 174.700 0.050 0.000 0.934 177 T CA -0.478 61.648 62.100 0.043 0.000 1.091 177 T CB 0.458 69.345 68.868 0.031 0.000 0.896 177 T HN 0.144 nan 8.240 nan 0.000 0.515 178 V N 5.336 125.301 119.914 0.085 0.000 2.417 178 V HA 0.447 4.561 4.120 -0.010 0.000 0.291 178 V C -0.300 175.872 176.094 0.130 0.000 1.024 178 V CA -0.940 61.441 62.300 0.135 0.000 0.861 178 V CB 1.607 33.551 31.823 0.201 0.000 0.985 178 V HN 0.636 nan 8.190 nan 0.000 0.436 179 L N 7.206 128.496 121.223 0.112 0.000 2.272 179 L HA 0.641 4.975 4.340 -0.010 0.000 0.289 179 L C -0.564 176.402 176.870 0.159 0.000 1.032 179 L CA 0.223 55.120 54.840 0.094 0.000 0.810 179 L CB 0.990 43.062 42.059 0.022 0.000 1.205 179 L HN 0.535 nan 8.230 nan 0.000 0.422 180 I N 6.046 126.711 120.570 0.157 0.000 2.362 180 I HA 0.389 4.553 4.170 -0.010 0.000 0.289 180 I C -0.855 175.317 176.117 0.092 0.000 0.994 180 I CA -0.816 60.591 61.300 0.178 0.000 1.158 180 I CB 1.798 39.919 38.000 0.201 0.000 1.315 180 I HN 0.254 nan 8.210 nan 0.000 0.451 181 V N 6.232 126.187 119.914 0.069 0.000 2.357 181 V HA 0.828 4.942 4.120 -0.010 0.000 0.284 181 V C 0.274 176.343 176.094 -0.043 0.000 1.018 181 V CA -0.068 62.238 62.300 0.009 0.000 0.841 181 V CB 0.836 32.661 31.823 0.004 0.000 0.991 181 V HN 0.964 nan 8.190 nan 0.000 0.437 182 A N 4.126 126.878 122.820 -0.114 0.000 4.729 182 A HA 0.810 5.124 4.320 -0.010 0.000 0.170 182 A C -0.832 176.488 177.584 -0.439 0.000 0.741 182 A CA -0.420 51.465 52.037 -0.253 0.000 0.936 182 A CB 1.223 20.207 19.000 -0.027 0.000 1.982 182 A HN 0.695 nan 8.150 nan 0.000 0.938 183 H N -1.533 117.566 119.070 0.049 0.000 2.894 183 H HA 0.445 4.995 4.556 -0.010 0.000 0.368 183 H C 1.332 176.645 175.328 -0.025 0.000 1.181 183 H CA -0.148 55.920 56.048 0.035 0.000 1.146 183 H CB 1.528 31.357 29.762 0.112 0.000 1.839 183 H HN 0.846 nan 8.280 nan 0.000 0.557 184 G N 0.722 109.580 108.800 0.097 0.000 2.553 184 G HA2 -0.323 3.632 3.960 -0.010 0.000 0.218 184 G HA3 -0.323 3.632 3.960 -0.010 0.000 0.218 184 G C 1.153 176.087 174.900 0.058 0.000 1.195 184 G CA 0.853 45.985 45.100 0.054 0.000 0.779 184 G HN 0.549 nan 8.290 nan 0.000 0.577 185 N N 0.567 119.327 118.700 0.101 0.000 2.376 185 N HA -0.067 4.667 4.740 -0.010 0.000 0.177 185 N C 2.645 178.144 175.510 -0.019 0.000 1.024 185 N CA 1.323 54.412 53.050 0.066 0.000 0.893 185 N CB -0.089 38.468 38.487 0.117 0.000 0.980 185 N HN 0.468 nan 8.380 nan 0.000 0.439 186 S N 1.117 116.804 115.700 -0.022 0.000 2.387 186 S HA 0.033 4.497 4.470 -0.010 0.000 0.226 186 S C 2.158 176.486 174.600 -0.453 0.000 1.026 186 S CA 0.479 58.548 58.200 -0.218 0.000 0.972 186 S CB -0.567 62.581 63.200 -0.086 0.000 0.814 186 S HN 0.173 nan 8.310 nan 0.000 0.477 187 L N 0.883 121.962 121.223 -0.241 0.000 2.109 187 L HA 0.060 4.395 4.340 -0.010 0.000 0.207 187 L C 3.053 179.798 176.870 -0.209 0.000 1.086 187 L CA 1.120 55.812 54.840 -0.246 0.000 0.760 187 L CB -0.442 41.553 42.059 -0.106 0.000 0.910 187 L HN 0.282 nan 8.230 nan 0.000 0.437 188 R N 0.355 120.783 120.500 -0.121 0.000 2.091 188 R HA -0.203 4.131 4.340 -0.010 0.000 0.238 188 R C 2.373 178.613 176.300 -0.100 0.000 1.136 188 R CA 1.541 57.601 56.100 -0.066 0.000 0.959 188 R CB -0.247 30.052 30.300 -0.002 0.000 0.856 188 R HN 0.361 nan 8.270 nan 0.000 0.437 189 A N 0.834 123.550 122.820 -0.174 0.000 1.908 189 A HA -0.184 4.130 4.320 -0.010 0.000 0.218 189 A C 2.004 179.468 177.584 -0.201 0.000 1.181 189 A CA 1.381 53.326 52.037 -0.155 0.000 0.627 189 A CB -0.614 18.262 19.000 -0.206 0.000 0.818 189 A HN 0.384 nan 8.150 nan 0.000 0.445 190 L N -0.138 120.805 121.223 -0.468 0.000 2.056 190 L HA -0.072 4.262 4.340 -0.010 0.000 0.207 190 L C 2.322 179.042 176.870 -0.250 0.000 1.078 190 L CA 1.887 56.502 54.840 -0.375 0.000 0.749 190 L CB -0.631 41.094 42.059 -0.558 0.000 0.901 190 L HN 0.126 nan 8.230 nan 0.000 0.433 191 V N 0.037 119.823 119.914 -0.214 0.000 2.407 191 V HA -0.302 3.812 4.120 -0.010 0.000 0.248 191 V C 2.694 178.738 176.094 -0.083 0.000 1.055 191 V CA 1.999 64.212 62.300 -0.146 0.000 1.049 191 V CB -0.720 31.083 31.823 -0.033 0.000 0.662 191 V HN 0.537 nan 8.190 nan 0.000 0.455 192 K N -0.392 119.981 120.400 -0.044 0.000 2.044 192 K HA -0.305 4.009 4.320 -0.010 0.000 0.210 192 K C 2.229 178.835 176.600 0.010 0.000 1.049 192 K CA 2.372 58.656 56.287 -0.005 0.000 0.927 192 K CB -0.272 32.248 32.500 0.032 0.000 0.713 192 K HN 0.662 nan 8.250 nan 0.000 0.443 193 H N 0.419 119.445 119.070 -0.074 0.000 2.299 193 H HA -0.037 4.513 4.556 -0.010 0.000 0.302 193 H C 1.965 177.237 175.328 -0.093 0.000 1.078 193 H CA 1.984 57.995 56.048 -0.061 0.000 1.323 193 H CB -0.273 29.459 29.762 -0.050 0.000 1.381 193 H HN 0.121 nan 8.280 nan 0.000 0.498 194 L N -0.028 121.037 121.223 -0.263 0.000 2.042 194 L HA -0.170 4.164 4.340 -0.010 0.000 0.210 194 L C 1.356 178.108 176.870 -0.197 0.000 1.076 194 L CA 1.648 56.290 54.840 -0.331 0.000 0.749 194 L CB -0.239 41.509 42.059 -0.519 0.000 0.893 194 L HN 0.395 nan 8.230 nan 0.000 0.432 195 D N -1.110 119.221 120.400 -0.114 0.000 2.349 195 D HA -0.014 4.620 4.640 -0.010 0.000 0.214 195 D C 0.262 176.532 176.300 -0.049 0.000 1.063 195 D CA 0.128 54.109 54.000 -0.032 0.000 0.847 195 D CB 0.387 41.205 40.800 0.030 0.000 0.933 195 D HN 0.108 nan 8.370 nan 0.000 0.513 196 Q N 0.160 119.910 119.800 -0.083 0.000 2.451 196 Q HA -0.192 4.142 4.340 -0.010 0.000 0.305 196 Q C -0.041 175.935 176.000 -0.041 0.000 1.345 196 Q CA 0.657 56.423 55.803 -0.063 0.000 0.854 196 Q CB -1.997 26.704 28.738 -0.061 0.000 1.162 196 Q HN 0.484 nan 8.270 nan 0.000 0.440 197 M N -0.149 119.427 119.600 -0.039 0.000 2.247 197 M HA 0.229 4.704 4.480 -0.010 0.000 0.326 197 M C 1.145 177.402 176.300 -0.072 0.000 1.134 197 M CA -0.082 55.191 55.300 -0.044 0.000 1.136 197 M CB 0.933 33.511 32.600 -0.036 0.000 1.454 197 M HN 0.280 nan 8.290 nan 0.000 0.467 198 S N -0.069 115.580 115.700 -0.084 0.000 2.614 198 S HA 0.117 4.582 4.470 -0.010 0.000 0.265 198 S C 0.329 174.793 174.600 -0.228 0.000 1.303 198 S CA -0.733 57.393 58.200 -0.123 0.000 1.000 198 S CB 0.767 63.913 63.200 -0.091 0.000 0.935 198 S HN 0.646 nan 8.310 nan 0.000 0.551 199 D N 0.899 121.101 120.400 -0.330 0.000 2.149 199 D HA -0.089 4.545 4.640 -0.010 0.000 0.198 199 D C 1.200 177.266 176.300 -0.390 0.000 0.990 199 D CA 1.349 54.955 54.000 -0.657 0.000 0.839 199 D CB -0.367 40.071 40.800 -0.604 0.000 0.948 199 D HN 0.603 nan 8.370 nan 0.000 0.460 200 D N 0.136 120.421 120.400 -0.192 0.000 2.144 200 D HA -0.125 4.509 4.640 -0.010 0.000 0.200 200 D C 1.910 178.168 176.300 -0.071 0.000 0.978 200 D CA 0.753 54.695 54.000 -0.097 0.000 0.833 200 D CB -0.146 40.620 40.800 -0.056 0.000 0.961 200 D HN 0.397 nan 8.370 nan 0.000 0.470 201 E N -0.208 119.945 120.200 -0.078 0.000 2.299 201 E HA -0.077 4.268 4.350 -0.010 0.000 0.193 201 E C 1.910 178.489 176.600 -0.035 0.000 0.998 201 E CA 0.151 56.525 56.400 -0.044 0.000 0.851 201 E CB 0.035 29.711 29.700 -0.040 0.000 0.795 201 E HN 0.090 nan 8.360 nan 0.000 0.492 202 I N -0.057 120.473 120.570 -0.066 0.000 2.500 202 I HA -0.133 4.031 4.170 -0.010 0.000 0.252 202 I C 1.757 177.891 176.117 0.028 0.000 1.142 202 I CA 0.695 61.980 61.300 -0.025 0.000 1.451 202 I CB 0.139 38.113 38.000 -0.044 0.000 1.093 202 I HN 0.012 nan 8.210 nan 0.000 0.430 203 V N 0.852 120.790 119.914 0.039 0.000 2.407 203 V HA -0.150 3.964 4.120 -0.010 0.000 0.248 203 V C 2.238 178.371 176.094 0.065 0.000 1.055 203 V CA 1.847 64.197 62.300 0.083 0.000 1.049 203 V CB -1.484 30.398 31.823 0.098 0.000 0.662 203 V HN 0.595 nan 8.190 nan 0.000 0.455 204 G N -0.294 108.534 108.800 0.047 0.000 3.233 204 G HA2 0.165 4.119 3.960 -0.010 0.000 0.227 204 G HA3 0.165 4.119 3.960 -0.010 0.000 0.227 204 G C 0.365 175.291 174.900 0.043 0.000 1.175 204 G CA -0.293 44.836 45.100 0.047 0.000 0.781 204 G HN 0.400 nan 8.290 nan 0.000 0.542 205 L N 1.072 122.320 121.223 0.042 0.000 2.513 205 L HA 0.300 4.634 4.340 -0.010 0.000 0.272 205 L C -0.731 176.169 176.870 0.051 0.000 1.187 205 L CA -0.657 54.209 54.840 0.043 0.000 0.895 205 L CB 0.236 42.319 42.059 0.041 0.000 1.147 205 L HN -0.120 nan 8.230 nan 0.000 0.483 206 N N 5.970 124.701 118.700 0.050 0.000 2.455 206 N HA 0.478 5.212 4.740 -0.010 0.000 0.280 206 N C -0.915 174.632 175.510 0.062 0.000 1.055 206 N CA -0.003 53.073 53.050 0.044 0.000 0.961 206 N CB 1.214 39.716 38.487 0.025 0.000 1.121 206 N HN 0.588 nan 8.380 nan 0.000 0.476 207 I N 3.541 124.141 120.570 0.050 0.000 2.439 207 I HA 0.290 4.454 4.170 -0.010 0.000 0.283 207 I C -2.087 174.035 176.117 0.008 0.000 1.023 207 I CA -1.857 59.491 61.300 0.080 0.000 1.100 207 I CB 2.278 40.331 38.000 0.087 0.000 1.238 207 I HN 0.257 nan 8.210 nan 0.000 0.445 208 P HA 0.144 nan 4.420 nan 0.000 0.274 208 P C -0.198 177.058 177.300 -0.074 0.000 1.231 208 P CA -0.193 62.837 63.100 -0.116 0.000 0.790 208 P CB 0.695 32.242 31.700 -0.256 0.000 0.951 209 T N -2.667 111.844 114.554 -0.072 0.000 2.899 209 T HA 0.403 4.748 4.350 -0.010 0.000 0.295 209 T C 1.258 175.933 174.700 -0.042 0.000 1.033 209 T CA 0.282 62.343 62.100 -0.066 0.000 1.084 209 T CB 0.144 68.971 68.868 -0.068 0.000 0.979 209 T HN 0.827 nan 8.240 nan 0.000 0.532 210 G N 1.511 110.299 108.800 -0.021 0.000 2.175 210 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.265 210 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.265 210 G C 0.031 174.936 174.900 0.008 0.000 0.979 210 G CA 0.370 45.470 45.100 0.000 0.000 0.663 210 G HN 0.914 nan 8.290 nan 0.000 0.533 211 I N 1.974 122.553 120.570 0.014 0.000 2.354 211 I HA 0.359 4.523 4.170 -0.010 0.000 0.286 211 I C -2.085 174.114 176.117 0.138 0.000 1.007 211 I CA -2.496 58.831 61.300 0.045 0.000 1.167 211 I CB 1.940 39.924 38.000 -0.027 0.000 1.320 211 I HN -0.177 nan 8.210 nan 0.000 0.458 212 P HA 0.119 nan 4.420 nan 0.000 0.269 212 P C -0.905 176.428 177.300 0.055 0.000 1.209 212 P CA -0.197 62.937 63.100 0.057 0.000 0.776 212 P CB 0.738 32.436 31.700 -0.003 0.000 0.876 213 L N 3.111 124.312 121.223 -0.038 0.000 2.372 213 L HA 0.444 4.779 4.340 -0.010 0.000 0.274 213 L C -0.133 176.636 176.870 -0.168 0.000 0.988 213 L CA -0.786 53.892 54.840 -0.271 0.000 0.833 213 L CB 1.191 43.023 42.059 -0.378 0.000 1.236 213 L HN 0.333 nan 8.230 nan 0.000 0.410 214 R N 3.934 124.293 120.500 -0.236 0.000 2.294 214 R HA 0.344 4.678 4.340 -0.010 0.000 0.319 214 R C -1.829 174.347 176.300 -0.207 0.000 0.984 214 R CA -0.408 55.613 56.100 -0.132 0.000 0.861 214 R CB 1.027 31.260 30.300 -0.113 0.000 1.104 214 R HN 0.491 nan 8.270 nan 0.000 0.451 215 Y N 3.097 123.359 120.300 -0.064 0.000 2.356 215 Y HA 0.198 4.742 4.550 -0.010 0.000 0.334 215 Y C -0.302 175.592 175.900 -0.011 0.000 0.958 215 Y CA -0.563 57.510 58.100 -0.044 0.000 1.196 215 Y CB 1.452 39.895 38.460 -0.029 0.000 1.137 215 Y HN 0.485 nan 8.280 nan 0.000 0.485 216 D N 5.944 126.398 120.400 0.090 0.000 2.277 216 D HA 0.371 5.005 4.640 -0.010 0.000 0.249 216 D C -0.449 175.912 176.300 0.101 0.000 1.134 216 D CA 0.018 54.063 54.000 0.075 0.000 0.863 216 D CB 1.789 42.606 40.800 0.028 0.000 1.143 216 D HN 0.422 nan 8.370 nan 0.000 0.458 217 L N 1.409 122.688 121.223 0.092 0.000 2.323 217 L HA 0.338 4.672 4.340 -0.010 0.000 0.265 217 L C 0.361 177.263 176.870 0.053 0.000 1.012 217 L CA -1.144 53.746 54.840 0.083 0.000 0.820 217 L CB 1.568 43.682 42.059 0.093 0.000 1.334 217 L HN 0.302 nan 8.230 nan 0.000 0.427 218 D N -0.972 119.453 120.400 0.041 0.000 2.511 218 D HA 0.199 4.834 4.640 -0.010 0.000 0.276 218 D C 0.898 177.212 176.300 0.023 0.000 1.220 218 D CA -0.453 53.564 54.000 0.028 0.000 1.077 218 D CB 0.408 41.220 40.800 0.021 0.000 1.126 218 D HN 0.454 nan 8.370 nan 0.000 0.583 219 S N -0.777 114.932 115.700 0.015 0.000 2.387 219 S HA -0.161 4.303 4.470 -0.010 0.000 0.230 219 S C 1.843 176.449 174.600 0.009 0.000 1.035 219 S CA 1.012 59.218 58.200 0.010 0.000 1.014 219 S CB -0.776 62.428 63.200 0.006 0.000 0.836 219 S HN 0.687 nan 8.310 nan 0.000 0.466 220 A N 0.970 123.797 122.820 0.012 0.000 2.259 220 A HA 0.419 4.733 4.320 -0.010 0.000 0.208 220 A C 0.845 178.441 177.584 0.020 0.000 1.201 220 A CA 0.098 52.141 52.037 0.011 0.000 0.824 220 A CB -0.586 18.419 19.000 0.008 0.000 0.838 220 A HN 0.296 nan 8.150 nan 0.000 0.485 221 M N -1.100 118.517 119.600 0.028 0.000 2.653 221 M HA -0.156 4.318 4.480 -0.010 0.000 0.203 221 M C -0.297 176.027 176.300 0.041 0.000 0.502 221 M CA 0.975 56.306 55.300 0.051 0.000 0.601 221 M CB -2.222 30.423 32.600 0.076 0.000 2.228 221 M HN 0.555 nan 8.290 nan 0.000 0.711 222 R N 0.134 120.650 120.500 0.027 0.000 2.346 222 R HA 0.513 4.848 4.340 -0.010 0.000 0.311 222 R C -2.171 174.157 176.300 0.047 0.000 0.983 222 R CA -1.721 54.388 56.100 0.015 0.000 0.880 222 R CB 1.044 31.346 30.300 0.003 0.000 1.100 222 R HN -0.068 nan 8.270 nan 0.000 0.453 223 P HA -0.043 nan 4.420 nan 0.000 0.262 223 P C 0.458 177.802 177.300 0.073 0.000 1.182 223 P CA 0.345 63.529 63.100 0.140 0.000 0.761 223 P CB 0.566 32.404 31.700 0.230 0.000 0.795 224 L N 2.295 123.553 121.223 0.059 0.000 2.156 224 L HA 0.003 4.337 4.340 -0.010 0.000 0.208 224 L C 0.682 177.556 176.870 0.007 0.000 1.095 224 L CA 0.945 55.801 54.840 0.026 0.000 0.770 224 L CB -0.075 41.995 42.059 0.019 0.000 0.914 224 L HN 0.158 nan 8.230 nan 0.000 0.439 225 V N 0.689 120.598 119.914 -0.007 0.000 2.376 225 V HA 0.241 4.355 4.120 -0.010 0.000 0.287 225 V C 0.236 176.299 176.094 -0.051 0.000 1.015 225 V CA -0.797 61.475 62.300 -0.046 0.000 0.834 225 V CB 1.484 33.249 31.823 -0.096 0.000 1.001 225 V HN 0.210 nan 8.190 nan 0.000 0.428 226 R N 3.692 124.181 120.500 -0.018 0.000 2.480 226 R HA 0.321 4.655 4.340 -0.010 0.000 0.303 226 R C 1.265 177.540 176.300 -0.042 0.000 0.985 226 R CA 1.437 57.541 56.100 0.006 0.000 1.051 226 R CB -0.044 30.260 30.300 0.006 0.000 0.935 226 R HN 1.159 nan 8.270 nan 0.000 0.410 227 G N 2.320 111.115 108.800 -0.008 0.000 2.179 227 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.260 227 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.260 227 G C 0.653 175.283 174.900 -0.449 0.000 0.977 227 G CA -0.003 45.048 45.100 -0.082 0.000 0.641 227 G HN 1.515 nan 8.290 nan 0.000 0.533 228 G N -1.908 106.442 108.800 -0.750 0.000 2.698 228 G HA2 0.277 4.231 3.960 -0.010 0.000 0.233 228 G HA3 0.277 4.231 3.960 -0.010 0.000 0.233 228 G C -0.231 174.330 174.900 -0.565 0.000 1.352 228 G CA 0.294 44.750 45.100 -1.073 0.000 0.879 228 G HN 1.703 nan 8.290 nan 0.000 0.567 229 T N 0.585 114.829 114.554 -0.516 0.000 2.890 229 T HA 0.527 4.871 4.350 -0.010 0.000 0.295 229 T C -0.797 173.716 174.700 -0.311 0.000 0.993 229 T CA -0.321 61.598 62.100 -0.302 0.000 0.979 229 T CB 1.181 69.940 68.868 -0.181 0.000 0.967 229 T HN 0.540 nan 8.240 nan 0.000 0.441 230 Y N 2.593 122.812 120.300 -0.135 0.000 2.442 230 Y HA 0.255 4.799 4.550 -0.010 0.000 0.330 230 Y C 0.855 176.661 175.900 -0.157 0.000 1.129 230 Y CA -0.846 57.180 58.100 -0.124 0.000 1.365 230 Y CB 0.323 38.733 38.460 -0.084 0.000 1.233 230 Y HN 0.469 nan 8.280 nan 0.000 0.529 231 L N 6.114 127.291 121.223 -0.076 0.000 2.401 231 L HA 0.250 4.584 4.340 -0.010 0.000 0.283 231 L C -0.803 176.003 176.870 -0.108 0.000 1.151 231 L CA -0.232 54.395 54.840 -0.355 0.000 0.942 231 L CB -0.714 40.978 42.059 -0.610 0.000 1.283 231 L HN 0.673 nan 8.230 nan 0.000 0.442 232 D N 2.221 122.638 120.400 0.028 0.000 2.653 232 D HA 0.597 5.231 4.640 -0.010 0.000 0.258 232 D C -2.505 173.852 176.300 0.094 0.000 1.252 232 D CA -1.256 52.788 54.000 0.072 0.000 0.777 232 D CB 0.514 41.327 40.800 0.022 0.000 1.339 232 D HN 0.016 nan 8.370 nan 0.000 0.422 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P CA 0.000 63.131 63.100 0.051 0.000 0.800 233 P CB 0.000 31.721 31.700 0.036 0.000 0.726