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 2b2k_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE FRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.569 176.600 -0.052 0.000 1.382 4 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 4 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 5 H N 0.280 119.325 119.070 -0.043 0.000 2.960 5 H HA 0.773 5.310 4.556 -0.032 0.000 0.338 5 H C -0.810 174.456 175.328 -0.102 0.000 1.261 5 H CA -0.568 55.435 56.048 -0.075 0.000 1.136 5 H CB 1.416 31.144 29.762 -0.057 0.000 1.875 5 H HN 0.356 nan 8.280 nan 0.000 0.550 6 V N -0.739 119.191 119.914 0.027 0.000 2.919 6 V HA 0.578 4.661 4.120 -0.061 0.000 0.316 6 V C -0.255 175.898 176.094 0.098 0.000 1.077 6 V CA -1.120 61.172 62.300 -0.013 0.000 0.977 6 V CB 1.640 33.208 31.823 -0.425 0.000 1.039 6 V HN 0.669 nan 8.190 nan 0.000 0.441 7 I N 3.723 124.390 120.570 0.161 0.000 2.307 7 I HA 0.350 4.484 4.170 -0.061 0.000 0.289 7 I C -0.019 176.160 176.117 0.103 0.000 1.021 7 I CA -0.369 61.000 61.300 0.115 0.000 1.224 7 I CB 1.207 39.291 38.000 0.141 0.000 1.376 7 I HN 0.515 nan 8.210 nan 0.000 0.470 8 L N 7.132 128.377 121.223 0.037 0.000 2.456 8 L HA 0.251 4.554 4.340 -0.061 0.000 0.272 8 L C -0.294 176.595 176.870 0.032 0.000 1.189 8 L CA 0.123 54.984 54.840 0.035 0.000 0.846 8 L CB 0.340 42.392 42.059 -0.012 0.000 1.111 8 L HN 0.452 nan 8.230 nan 0.000 0.475 9 L N 3.356 124.595 121.223 0.026 0.000 2.365 9 L HA 0.402 4.705 4.340 -0.061 0.000 0.273 9 L C 0.231 177.097 176.870 -0.005 0.000 1.000 9 L CA -0.648 54.198 54.840 0.009 0.000 0.819 9 L CB 1.822 43.883 42.059 0.004 0.000 1.284 9 L HN 0.723 nan 8.230 nan 0.000 0.418 10 N N 1.602 120.298 118.700 -0.006 0.000 2.332 10 N HA 0.214 4.917 4.740 -0.061 0.000 0.282 10 N C 1.112 176.613 175.510 -0.014 0.000 1.288 10 N CA -0.101 52.943 53.050 -0.010 0.000 0.949 10 N CB 0.724 39.206 38.487 -0.008 0.000 1.108 10 N HN 0.636 nan 8.380 nan 0.000 0.542 11 A N -0.576 122.235 122.820 -0.014 0.000 1.873 11 A HA -0.187 4.096 4.320 -0.061 0.000 0.218 11 A C 1.501 179.076 177.584 -0.015 0.000 1.193 11 A CA 1.393 53.420 52.037 -0.016 0.000 0.629 11 A CB -0.649 18.344 19.000 -0.012 0.000 0.826 11 A HN 0.706 nan 8.150 nan 0.000 0.447 12 Q N -1.186 118.609 119.800 -0.009 0.000 2.500 12 Q HA 0.344 4.647 4.340 -0.061 0.000 0.215 12 Q C 0.980 176.977 176.000 -0.005 0.000 1.062 12 Q CA 0.629 56.428 55.803 -0.005 0.000 0.996 12 Q CB 0.515 29.253 28.738 -0.000 0.000 1.239 12 Q HN 0.272 nan 8.270 nan 0.000 0.578 13 G N 0.193 108.993 108.800 -0.001 0.000 3.332 13 G HA2 0.207 4.131 3.960 -0.061 0.000 0.242 13 G HA3 0.207 4.131 3.960 -0.061 0.000 0.242 13 G C -0.155 174.751 174.900 0.010 0.000 1.276 13 G CA -0.205 44.896 45.100 0.002 0.000 0.988 13 G HN 0.256 nan 8.290 nan 0.000 0.517 14 V N 1.564 121.482 119.914 0.007 0.000 2.479 14 V HA 0.128 4.211 4.120 -0.061 0.000 0.281 14 V C -1.816 174.284 176.094 0.010 0.000 1.031 14 V CA -1.684 60.622 62.300 0.009 0.000 1.038 14 V CB 1.067 32.894 31.823 0.005 0.000 0.981 14 V HN 0.085 nan 8.190 nan 0.000 0.478 15 P HA 0.014 nan 4.420 nan 0.000 0.261 15 P C 0.780 178.080 177.300 0.001 0.000 1.173 15 P CA 0.629 63.738 63.100 0.014 0.000 0.760 15 P CB 0.410 32.121 31.700 0.019 0.000 0.783 16 T N 0.143 114.693 114.554 -0.006 0.000 3.058 16 T HA 0.539 4.852 4.350 -0.061 0.000 0.278 16 T C 0.514 175.197 174.700 -0.028 0.000 0.974 16 T CA 0.195 62.286 62.100 -0.015 0.000 0.893 16 T CB -0.045 68.815 68.868 -0.014 0.000 1.138 16 T HN 0.588 nan 8.240 nan 0.000 0.529 17 G N 0.814 109.592 108.800 -0.037 0.000 2.341 17 G HA2 0.433 4.356 3.960 -0.061 0.000 0.293 17 G HA3 0.433 4.356 3.960 -0.061 0.000 0.293 17 G C -0.988 173.864 174.900 -0.080 0.000 1.298 17 G CA -0.164 44.899 45.100 -0.061 0.000 0.868 17 G HN 0.861 nan 8.290 nan 0.000 0.540 18 T N -2.097 112.387 114.554 -0.117 0.000 2.887 18 T HA 0.864 5.177 4.350 -0.061 0.000 0.292 18 T C -0.694 173.937 174.700 -0.114 0.000 1.087 18 T CA -0.873 61.140 62.100 -0.145 0.000 1.009 18 T CB 2.113 70.781 68.868 -0.333 0.000 1.203 18 T HN 0.993 nan 8.240 nan 0.000 0.518 19 L N 0.261 121.426 121.223 -0.097 0.000 2.466 19 L HA 0.517 4.820 4.340 -0.061 0.000 0.258 19 L C -0.206 176.632 176.870 -0.053 0.000 0.973 19 L CA -1.196 53.588 54.840 -0.092 0.000 0.826 19 L CB 2.251 44.225 42.059 -0.142 0.000 1.372 19 L HN 0.756 nan 8.230 nan 0.000 0.409 20 E N 2.113 122.293 120.200 -0.032 0.000 2.481 20 E HA -0.088 4.225 4.350 -0.061 0.000 0.263 20 E C 0.360 176.937 176.600 -0.038 0.000 0.992 20 E CA 0.392 56.793 56.400 0.002 0.000 0.938 20 E CB 1.124 30.837 29.700 0.020 0.000 0.933 20 E HN 0.581 nan 8.360 nan 0.000 0.453 21 K N 3.834 124.224 120.400 -0.017 0.000 2.025 21 K HA -0.210 4.073 4.320 -0.061 0.000 0.207 21 K C 1.896 178.531 176.600 0.058 0.000 1.049 21 K CA 1.059 57.311 56.287 -0.058 0.000 0.933 21 K CB -0.254 32.219 32.500 -0.045 0.000 0.714 21 K HN 0.539 nan 8.250 nan 0.000 0.438 22 Y N 0.758 121.052 120.300 -0.011 0.000 2.145 22 Y HA -0.144 4.362 4.550 -0.073 0.000 0.286 22 Y C 1.995 177.901 175.900 0.010 0.000 1.145 22 Y CA 1.602 59.718 58.100 0.025 0.000 1.148 22 Y CB -0.388 38.077 38.460 0.008 0.000 0.981 22 Y HN 0.171 nan 8.280 nan 0.000 0.507 23 A N -0.389 122.463 122.820 0.053 0.000 2.172 23 A HA 0.028 4.311 4.320 -0.061 0.000 0.216 23 A C 2.242 179.744 177.584 -0.137 0.000 1.154 23 A CA 1.310 53.324 52.037 -0.038 0.000 0.701 23 A CB -1.121 17.878 19.000 -0.001 0.000 0.789 23 A HN 0.504 nan 8.150 nan 0.000 0.465 24 A N -1.005 121.684 122.820 -0.219 0.000 2.021 24 A HA 0.099 4.383 4.320 -0.061 0.000 0.216 24 A C 0.642 177.928 177.584 -0.498 0.000 1.163 24 A CA 0.426 52.217 52.037 -0.409 0.000 0.676 24 A CB -0.353 18.255 19.000 -0.653 0.000 0.818 24 A HN 0.605 nan 8.150 nan 0.000 0.453 25 H N 0.208 119.155 119.070 -0.205 0.000 2.641 25 H HA 0.478 4.998 4.556 -0.059 0.000 0.295 25 H C 0.497 175.732 175.328 -0.154 0.000 1.070 25 H CA 0.471 56.437 56.048 -0.136 0.000 1.257 25 H CB 0.968 30.666 29.762 -0.107 0.000 1.393 25 H HN 0.393 nan 8.280 nan 0.000 0.464 26 T N -1.162 113.378 114.554 -0.024 0.000 2.626 26 T HA 0.568 4.882 4.350 -0.061 0.000 0.279 26 T C 1.278 175.963 174.700 -0.026 0.000 0.983 26 T CA -0.377 61.693 62.100 -0.050 0.000 1.059 26 T CB 0.795 69.626 68.868 -0.063 0.000 1.396 26 T HN 0.350 nan 8.240 nan 0.000 0.519 27 A N -0.381 122.419 122.820 -0.033 0.000 2.206 27 A HA 0.211 4.494 4.320 -0.061 0.000 0.211 27 A C 0.930 178.508 177.584 -0.010 0.000 1.158 27 A CA 0.796 52.819 52.037 -0.023 0.000 0.761 27 A CB -0.581 18.403 19.000 -0.026 0.000 0.801 27 A HN 0.728 nan 8.150 nan 0.000 0.473 28 D N -0.103 120.287 120.400 -0.016 0.000 2.804 28 D HA 0.127 4.730 4.640 -0.061 0.000 0.308 28 D C -0.469 175.819 176.300 -0.020 0.000 1.371 28 D CA 0.076 54.067 54.000 -0.015 0.000 0.823 28 D CB 0.191 40.978 40.800 -0.022 0.000 1.126 28 D HN 0.074 nan 8.370 nan 0.000 0.467 29 T N 1.246 115.795 114.554 -0.007 0.000 2.905 29 T HA 0.041 4.354 4.350 -0.061 0.000 0.299 29 T C 0.932 175.629 174.700 -0.006 0.000 1.024 29 T CA 0.337 62.428 62.100 -0.015 0.000 1.151 29 T CB 0.984 69.884 68.868 0.053 0.000 0.987 29 T HN -0.026 nan 8.240 nan 0.000 0.535 30 R N 1.400 121.890 120.500 -0.017 0.000 2.532 30 R HA 0.424 4.727 4.340 -0.061 0.000 0.272 30 R C -0.037 176.303 176.300 0.066 0.000 1.032 30 R CA -1.041 55.059 56.100 -0.000 0.000 1.089 30 R CB 0.512 30.796 30.300 -0.027 0.000 1.098 30 R HN 0.435 nan 8.270 nan 0.000 0.526 31 L N 4.342 125.568 121.223 0.005 0.000 2.559 31 L HA 0.003 4.306 4.340 -0.061 0.000 0.274 31 L C -0.190 176.706 176.870 0.043 0.000 1.205 31 L CA 1.083 55.899 54.840 -0.040 0.000 0.907 31 L CB -0.128 41.890 42.059 -0.069 0.000 1.153 31 L HN 0.656 nan 8.230 nan 0.000 0.490 32 H N 3.231 122.254 119.070 -0.080 0.000 2.942 32 H HA 0.413 4.941 4.556 -0.048 0.000 0.316 32 H C -1.424 173.907 175.328 0.005 0.000 1.323 32 H CA -1.347 54.682 56.048 -0.032 0.000 1.144 32 H CB 0.896 30.638 29.762 -0.034 0.000 1.866 32 H HN 0.535 nan 8.280 nan 0.000 0.545 33 L N 0.979 122.297 121.223 0.159 0.000 2.326 33 L HA 0.646 4.949 4.340 -0.061 0.000 0.278 33 L C -0.222 176.764 176.870 0.193 0.000 1.092 33 L CA 0.329 55.243 54.840 0.123 0.000 0.810 33 L CB 0.401 42.553 42.059 0.155 0.000 1.153 33 L HN 0.967 nan 8.230 nan 0.000 0.439 34 A N 3.750 126.620 122.820 0.084 0.000 2.529 34 A HA 0.847 5.130 4.320 -0.061 0.000 0.296 34 A C -1.498 176.174 177.584 0.147 0.000 1.205 34 A CA -0.344 51.692 52.037 -0.001 0.000 0.671 34 A CB 1.043 19.895 19.000 -0.248 0.000 1.301 34 A HN 0.786 nan 8.150 nan 0.000 0.450 35 F N -1.398 118.539 119.950 -0.022 0.000 2.626 35 F HA 0.870 5.357 4.527 -0.067 0.000 0.311 35 F C -0.444 175.391 175.800 0.058 0.000 1.088 35 F CA -0.610 57.458 58.000 0.113 0.000 0.949 35 F CB 1.586 40.704 39.000 0.198 0.000 1.322 35 F HN 0.727 nan 8.300 nan 0.000 0.461 36 S N 1.299 117.196 115.700 0.328 0.000 2.538 36 S HA 0.757 5.190 4.470 -0.061 0.000 0.288 36 S C -1.480 173.395 174.600 0.459 0.000 1.108 36 S CA -0.312 58.011 58.200 0.206 0.000 0.971 36 S CB 1.614 64.904 63.200 0.151 0.000 1.041 36 S HN 0.986 nan 8.310 nan 0.000 0.483 37 S N 2.977 118.881 115.700 0.340 0.000 2.547 37 S HA 0.716 5.149 4.470 -0.061 0.000 0.281 37 S C -2.106 172.605 174.600 0.185 0.000 1.118 37 S CA -0.558 57.876 58.200 0.388 0.000 0.947 37 S CB 0.536 63.962 63.200 0.377 0.000 1.053 37 S HN 0.683 nan 8.310 nan 0.000 0.482 38 W N 4.562 125.873 121.300 0.018 0.000 2.417 38 W HA 0.634 5.257 4.660 -0.062 0.000 0.315 38 W C -0.794 175.629 176.519 -0.159 0.000 1.045 38 W CA -0.622 56.650 57.345 -0.122 0.000 1.221 38 W CB 0.755 30.145 29.460 -0.117 0.000 1.309 38 W HN 0.365 nan 8.180 nan 0.000 0.453 39 L N 3.931 125.096 121.223 -0.097 0.000 2.329 39 L HA 0.646 4.949 4.340 -0.061 0.000 0.279 39 L C -0.829 175.987 176.870 -0.091 0.000 1.014 39 L CA -0.923 53.922 54.840 0.008 0.000 0.814 39 L CB 1.013 43.094 42.059 0.037 0.000 1.257 39 L HN 0.159 nan 8.230 nan 0.000 0.424 40 F N 0.954 121.057 119.950 0.255 0.000 2.532 40 F HA 0.426 4.916 4.527 -0.062 0.000 0.321 40 F C 0.387 176.414 175.800 0.378 0.000 1.089 40 F CA -0.993 57.230 58.000 0.372 0.000 0.926 40 F CB 1.476 40.675 39.000 0.332 0.000 1.168 40 F HN 0.513 nan 8.300 nan 0.000 0.459 41 N N 1.091 120.079 118.700 0.479 0.000 2.431 41 N HA 0.409 5.112 4.740 -0.061 0.000 0.289 41 N C 0.786 176.371 175.510 0.124 0.000 1.277 41 N CA -0.169 52.956 53.050 0.124 0.000 0.972 41 N CB -0.030 38.208 38.487 -0.415 0.000 1.143 41 N HN 0.603 nan 8.380 nan 0.000 0.578 42 A N -0.632 122.204 122.820 0.027 0.000 2.019 42 A HA -0.147 4.136 4.320 -0.061 0.000 0.219 42 A C 1.444 179.044 177.584 0.027 0.000 1.164 42 A CA 1.394 53.450 52.037 0.032 0.000 0.644 42 A CB -0.609 18.389 19.000 -0.003 0.000 0.805 42 A HN 0.689 nan 8.150 nan 0.000 0.449 43 K N -1.258 119.145 120.400 0.005 0.000 2.487 43 K HA 0.306 4.589 4.320 -0.061 0.000 0.192 43 K C 1.114 177.764 176.600 0.083 0.000 1.027 43 K CA 0.710 57.010 56.287 0.021 0.000 1.054 43 K CB -0.077 32.416 32.500 -0.012 0.000 0.824 43 K HN 0.695 nan 8.250 nan 0.000 0.510 44 G N 0.675 109.571 108.800 0.160 0.000 2.157 44 G HA2 -0.298 3.625 3.960 -0.061 0.000 0.239 44 G HA3 -0.298 3.625 3.960 -0.061 0.000 0.239 44 G C -0.348 174.792 174.900 0.400 0.000 0.982 44 G CA -0.281 44.969 45.100 0.250 0.000 0.650 44 G HN 0.344 nan 8.290 nan 0.000 0.527 45 Q N -0.453 119.559 119.800 0.354 0.000 2.327 45 Q HA 0.562 4.865 4.340 -0.061 0.000 0.254 45 Q C 0.250 176.556 176.000 0.511 0.000 0.952 45 Q CA -0.591 55.460 55.803 0.414 0.000 0.884 45 Q CB 1.618 30.585 28.738 0.383 0.000 1.224 45 Q HN 0.369 nan 8.270 nan 0.000 0.422 46 L N 3.339 124.713 121.223 0.251 0.000 2.331 46 L HA 0.220 4.523 4.340 -0.061 0.000 0.278 46 L C -1.122 175.660 176.870 -0.147 0.000 1.106 46 L CA -0.315 54.400 54.840 -0.210 0.000 0.824 46 L CB 0.625 42.534 42.059 -0.250 0.000 1.142 46 L HN 0.492 nan 8.230 nan 0.000 0.443 47 L N 6.858 127.818 121.223 -0.438 0.000 2.278 47 L HA 0.480 4.783 4.340 -0.061 0.000 0.287 47 L C -0.775 175.833 176.870 -0.437 0.000 1.072 47 L CA 0.136 54.523 54.840 -0.755 0.000 0.819 47 L CB 0.876 42.294 42.059 -1.069 0.000 1.176 47 L HN 0.427 nan 8.230 nan 0.000 0.435 48 V N 3.942 123.696 119.914 -0.267 0.000 2.581 48 V HA 0.737 4.820 4.120 -0.061 0.000 0.303 48 V C 0.314 176.460 176.094 0.087 0.000 1.041 48 V CA -0.356 61.886 62.300 -0.097 0.000 0.907 48 V CB 1.732 33.553 31.823 -0.002 0.000 0.994 48 V HN 0.900 nan 8.190 nan 0.000 0.442 49 T N 1.513 116.104 114.554 0.062 0.000 2.930 49 T HA 0.727 5.041 4.350 -0.061 0.000 0.290 49 T C -0.612 173.981 174.700 -0.179 0.000 1.052 49 T CA -0.941 61.158 62.100 -0.000 0.000 1.017 49 T CB 2.235 71.039 68.868 -0.108 0.000 1.137 49 T HN 0.684 nan 8.240 nan 0.000 0.511 50 R N 0.560 120.750 120.500 -0.516 0.000 2.437 50 R HA 0.490 4.793 4.340 -0.061 0.000 0.310 50 R C -0.408 175.655 176.300 -0.396 0.000 0.955 50 R CA -0.780 54.823 56.100 -0.827 0.000 0.851 50 R CB 1.070 30.381 30.300 -1.649 0.000 1.161 50 R HN 0.659 nan 8.270 nan 0.000 0.446 51 R N 2.216 122.564 120.500 -0.254 0.000 2.590 51 R HA 0.185 4.488 4.340 -0.061 0.000 0.274 51 R C 0.125 176.367 176.300 -0.097 0.000 1.061 51 R CA 0.115 56.153 56.100 -0.103 0.000 1.081 51 R CB 0.903 31.209 30.300 0.010 0.000 0.984 51 R HN 0.683 nan 8.270 nan 0.000 0.448 52 A N 3.043 125.830 122.820 -0.054 0.000 2.492 52 A HA -0.017 4.267 4.320 -0.061 0.000 0.236 52 A C 1.261 178.833 177.584 -0.021 0.000 1.078 52 A CA -0.126 51.886 52.037 -0.042 0.000 0.773 52 A CB 0.129 19.119 19.000 -0.016 0.000 1.023 52 A HN 0.866 nan 8.150 nan 0.000 0.504 53 L N 1.398 122.607 121.223 -0.023 0.000 2.362 53 L HA -0.124 4.179 4.340 -0.061 0.000 0.219 53 L C 2.399 179.277 176.870 0.014 0.000 1.134 53 L CA 1.456 56.291 54.840 -0.009 0.000 0.807 53 L CB -0.313 41.738 42.059 -0.014 0.000 0.927 53 L HN 0.921 nan 8.230 nan 0.000 0.447 54 S N -2.189 113.524 115.700 0.022 0.000 2.558 54 S HA 0.063 4.496 4.470 -0.061 0.000 0.217 54 S C 0.872 175.518 174.600 0.078 0.000 0.975 54 S CA -0.333 57.894 58.200 0.044 0.000 0.912 54 S CB -0.044 63.176 63.200 0.033 0.000 0.776 54 S HN 0.077 nan 8.310 nan 0.000 0.526 55 K N 2.140 122.583 120.400 0.072 0.000 2.436 55 K HA 0.144 4.427 4.320 -0.061 0.000 0.275 55 K C 0.935 177.595 176.600 0.100 0.000 0.999 55 K CA 0.014 56.359 56.287 0.097 0.000 0.980 55 K CB 0.783 33.339 32.500 0.095 0.000 0.919 55 K HN 0.263 nan 8.250 nan 0.000 0.484 56 K N 1.360 121.821 120.400 0.101 0.000 2.062 56 K HA -0.040 4.243 4.320 -0.061 0.000 0.205 56 K C 0.260 176.857 176.600 -0.004 0.000 1.051 56 K CA 1.067 57.371 56.287 0.028 0.000 0.941 56 K CB 0.182 32.611 32.500 -0.118 0.000 0.719 56 K HN 0.629 nan 8.250 nan 0.000 0.440 57 A N 0.009 122.857 122.820 0.047 0.000 2.305 57 A HA 0.341 4.624 4.320 -0.061 0.000 0.322 57 A C -0.791 177.031 177.584 0.396 0.000 1.187 57 A CA -0.509 51.627 52.037 0.164 0.000 0.825 57 A CB 0.018 19.212 19.000 0.323 0.000 1.164 57 A HN 0.472 nan 8.150 nan 0.000 0.498 58 W N 0.909 122.289 121.300 0.134 0.000 6.840 58 W HA -0.125 4.496 4.660 -0.066 0.000 0.413 58 W C -2.242 174.315 176.519 0.064 0.000 1.605 58 W CA 0.280 57.702 57.345 0.128 0.000 1.122 58 W CB -1.921 27.678 29.460 0.233 0.000 2.811 58 W HN 0.520 nan 8.180 nan 0.000 1.578 59 P HA 0.241 nan 4.420 nan 0.000 0.271 59 P C 0.985 178.309 177.300 0.041 0.000 1.218 59 P CA 1.576 64.722 63.100 0.077 0.000 0.780 59 P CB 0.846 32.567 31.700 0.036 0.000 0.901 60 G N 0.589 109.377 108.800 -0.019 0.000 2.155 60 G HA2 -0.193 3.730 3.960 -0.061 0.000 0.257 60 G HA3 -0.193 3.730 3.960 -0.061 0.000 0.257 60 G C -0.053 174.778 174.900 -0.116 0.000 0.983 60 G CA 0.030 45.080 45.100 -0.083 0.000 0.676 60 G HN 0.534 nan 8.290 nan 0.000 0.528 61 V N -0.172 119.708 119.914 -0.056 0.000 2.532 61 V HA 0.642 4.725 4.120 -0.061 0.000 0.295 61 V C 0.440 176.452 176.094 -0.135 0.000 1.041 61 V CA -0.914 61.373 62.300 -0.022 0.000 0.926 61 V CB 1.273 33.187 31.823 0.151 0.000 0.992 61 V HN 0.289 nan 8.190 nan 0.000 0.457 62 W N 2.629 123.876 121.300 -0.087 0.000 2.238 62 W HA 0.552 5.176 4.660 -0.060 0.000 0.321 62 W C 0.671 177.140 176.519 -0.084 0.000 1.293 62 W CA 0.537 57.834 57.345 -0.079 0.000 1.204 62 W CB 1.176 30.566 29.460 -0.118 0.000 1.167 62 W HN 0.627 nan 8.180 nan 0.000 0.553 63 T N 1.823 116.451 114.554 0.124 0.000 2.731 63 T HA 0.290 4.604 4.350 -0.061 0.000 0.300 63 T C -0.368 174.186 174.700 -0.245 0.000 1.283 63 T CA -0.932 61.096 62.100 -0.119 0.000 1.005 63 T CB 0.446 69.240 68.868 -0.123 0.000 1.420 63 T HN 0.470 nan 8.240 nan 0.000 0.503 64 N N 0.520 118.919 118.700 -0.502 0.000 2.288 64 N HA 0.233 4.936 4.740 -0.061 0.000 0.237 64 N C 1.246 176.457 175.510 -0.499 0.000 1.311 64 N CA 0.142 52.675 53.050 -0.861 0.000 0.909 64 N CB 0.250 37.682 38.487 -1.759 0.000 1.167 64 N HN 0.368 nan 8.380 nan 0.000 0.476 65 S N -1.183 114.222 115.700 -0.492 0.000 2.359 65 S HA -0.087 4.346 4.470 -0.061 0.000 0.224 65 S C 0.665 175.158 174.600 -0.178 0.000 1.035 65 S CA 0.968 58.990 58.200 -0.297 0.000 1.018 65 S CB -0.237 62.807 63.200 -0.259 0.000 0.876 65 S HN 0.534 nan 8.310 nan 0.000 0.448 66 V N 0.450 120.294 119.914 -0.117 0.000 2.817 66 V HA 0.515 4.598 4.120 -0.061 0.000 0.303 66 V C -1.769 174.292 176.094 -0.055 0.000 1.151 66 V CA -0.917 61.364 62.300 -0.032 0.000 0.929 66 V CB 1.288 33.151 31.823 0.067 0.000 1.030 66 V HN 0.434 nan 8.190 nan 0.000 0.427 67 C N 4.549 123.719 119.300 -0.217 0.000 2.802 67 C HA 1.087 5.510 4.460 -0.061 0.000 0.307 67 C C 0.608 175.096 174.990 -0.836 0.000 1.222 67 C CA 0.055 58.724 59.018 -0.581 0.000 1.580 67 C CB 0.944 28.419 27.740 -0.440 0.000 2.119 67 C HN 1.440 nan 8.230 nan 0.000 0.479 68 G N -0.102 107.787 108.800 -1.519 0.000 2.554 68 G HA2 0.604 4.527 3.960 -0.061 0.000 0.306 68 G HA3 0.604 4.527 3.960 -0.061 0.000 0.306 68 G C -2.254 172.169 174.900 -0.795 0.000 1.320 68 G CA -0.512 43.996 45.100 -0.987 0.000 0.800 68 G HN 0.758 nan 8.290 nan 0.000 0.481 69 H N 0.864 119.931 119.070 -0.006 0.000 2.887 69 H HA 0.468 4.995 4.556 -0.048 0.000 0.300 69 H C -2.400 173.040 175.328 0.186 0.000 1.038 69 H CA -1.257 54.866 56.048 0.126 0.000 1.352 69 H CB 1.841 31.660 29.762 0.096 0.000 1.473 69 H HN 0.221 nan 8.280 nan 0.000 0.503 70 P HA -0.031 nan 4.420 nan 0.000 0.269 70 P C -0.223 177.160 177.300 0.138 0.000 1.209 70 P CA -0.219 63.001 63.100 0.200 0.000 0.776 70 P CB 0.877 32.679 31.700 0.169 0.000 0.876 71 Q N 1.211 121.042 119.800 0.052 0.000 2.212 71 Q HA 0.298 4.601 4.340 -0.061 0.000 0.238 71 Q C -0.096 176.028 176.000 0.207 0.000 0.955 71 Q CA -1.068 54.759 55.803 0.040 0.000 0.906 71 Q CB 0.285 28.927 28.738 -0.160 0.000 1.215 71 Q HN 0.284 nan 8.270 nan 0.000 0.478 72 L N 1.120 122.589 121.223 0.411 0.000 2.578 72 L HA 0.043 4.346 4.340 -0.061 0.000 0.279 72 L C 1.475 178.413 176.870 0.114 0.000 1.227 72 L CA 2.240 57.195 54.840 0.192 0.000 0.900 72 L CB -0.768 41.354 42.059 0.106 0.000 1.144 72 L HN 0.993 nan 8.230 nan 0.000 0.496 73 G N 2.383 111.226 108.800 0.072 0.000 2.179 73 G HA2 -0.281 3.642 3.960 -0.061 0.000 0.260 73 G HA3 -0.281 3.642 3.960 -0.061 0.000 0.260 73 G C 0.418 175.340 174.900 0.036 0.000 0.977 73 G CA 0.342 45.470 45.100 0.046 0.000 0.641 73 G HN 0.597 nan 8.290 nan 0.000 0.533 74 E N 1.247 121.472 120.200 0.041 0.000 2.197 74 E HA 0.547 4.860 4.350 -0.061 0.000 0.281 74 E C 0.882 177.482 176.600 0.001 0.000 0.995 74 E CA 0.066 56.473 56.400 0.012 0.000 0.808 74 E CB 0.813 30.516 29.700 0.006 0.000 1.093 74 E HN 0.446 nan 8.360 nan 0.000 0.394 75 S N 2.904 118.587 115.700 -0.027 0.000 2.585 75 S HA 0.063 4.496 4.470 -0.061 0.000 0.273 75 S C 0.863 175.396 174.600 -0.112 0.000 1.339 75 S CA -0.166 58.008 58.200 -0.043 0.000 1.028 75 S CB 0.958 64.127 63.200 -0.052 0.000 0.906 75 S HN 0.703 nan 8.310 nan 0.000 0.528 76 N N 1.400 120.035 118.700 -0.108 0.000 2.060 76 N HA -0.209 4.494 4.740 -0.061 0.000 0.195 76 N C 1.440 176.586 175.510 -0.607 0.000 1.028 76 N CA 1.980 54.882 53.050 -0.247 0.000 0.861 76 N CB -0.269 38.208 38.487 -0.016 0.000 1.029 76 N HN 0.721 nan 8.380 nan 0.000 0.428 77 E N 0.604 120.498 120.200 -0.511 0.000 2.110 77 E HA -0.126 4.187 4.350 -0.061 0.000 0.193 77 E C 1.237 177.611 176.600 -0.376 0.000 0.988 77 E CA 0.900 56.991 56.400 -0.515 0.000 0.804 77 E CB -0.042 29.487 29.700 -0.285 0.000 0.745 77 E HN 0.327 nan 8.360 nan 0.000 0.458 78 D N -0.129 120.112 120.400 -0.265 0.000 2.149 78 D HA -0.024 4.579 4.640 -0.061 0.000 0.201 78 D C 1.828 177.987 176.300 -0.235 0.000 0.972 78 D CA 1.232 55.117 54.000 -0.192 0.000 0.835 78 D CB -0.244 40.488 40.800 -0.113 0.000 0.966 78 D HN 0.184 nan 8.370 nan 0.000 0.476 79 A N 0.728 123.356 122.820 -0.321 0.000 1.883 79 A HA -0.161 4.122 4.320 -0.061 0.000 0.217 79 A C 2.520 179.761 177.584 -0.570 0.000 1.186 79 A CA 1.413 53.248 52.037 -0.337 0.000 0.624 79 A CB -0.831 17.991 19.000 -0.296 0.000 0.822 79 A HN 0.134 nan 8.150 nan 0.000 0.444 80 V N 0.177 119.471 119.914 -1.033 0.000 2.255 80 V HA -0.322 3.761 4.120 -0.061 0.000 0.247 80 V C 2.434 178.379 176.094 -0.248 0.000 1.051 80 V CA 2.268 64.077 62.300 -0.818 0.000 1.018 80 V CB -0.812 30.594 31.823 -0.696 0.000 0.641 80 V HN 0.581 nan 8.190 nan 0.000 0.445 81 I N -0.396 120.042 120.570 -0.220 0.000 2.151 81 I HA -0.316 3.817 4.170 -0.061 0.000 0.243 81 I C 2.758 178.857 176.117 -0.030 0.000 1.080 81 I CA 2.142 63.387 61.300 -0.091 0.000 1.339 81 I CB -0.427 37.519 38.000 -0.090 0.000 1.039 81 I HN 0.240 nan 8.210 nan 0.000 0.409 82 R N 0.700 121.176 120.500 -0.041 0.000 2.082 82 R HA -0.190 4.113 4.340 -0.061 0.000 0.234 82 R C 2.427 178.788 176.300 0.101 0.000 1.136 82 R CA 1.582 57.695 56.100 0.021 0.000 0.935 82 R CB -0.089 30.210 30.300 -0.001 0.000 0.842 82 R HN 0.136 nan 8.270 nan 0.000 0.430 83 R N 0.040 120.628 120.500 0.147 0.000 2.189 83 R HA -0.040 4.263 4.340 -0.061 0.000 0.218 83 R C 2.262 178.675 176.300 0.190 0.000 1.074 83 R CA 0.856 57.100 56.100 0.239 0.000 0.991 83 R CB -1.053 29.477 30.300 0.383 0.000 0.883 83 R HN 0.398 nan 8.270 nan 0.000 0.457 84 C N 0.010 119.386 119.300 0.126 0.000 2.453 84 C HA -0.022 4.401 4.460 -0.061 0.000 0.277 84 C C 2.724 177.753 174.990 0.065 0.000 1.262 84 C CA 0.483 59.548 59.018 0.080 0.000 1.718 84 C CB -0.654 27.119 27.740 0.056 0.000 2.031 84 C HN 0.461 nan 8.230 nan 0.000 0.480 85 R N -0.889 119.657 120.500 0.076 0.000 2.081 85 R HA -0.153 4.151 4.340 -0.061 0.000 0.235 85 R C 2.188 178.534 176.300 0.077 0.000 1.131 85 R CA 1.847 57.987 56.100 0.066 0.000 0.960 85 R CB -0.497 29.845 30.300 0.070 0.000 0.856 85 R HN 0.692 nan 8.270 nan 0.000 0.436 86 Y N 1.432 121.741 120.300 0.015 0.000 2.184 86 Y HA -0.134 4.385 4.550 -0.051 0.000 0.290 86 Y C 1.745 177.648 175.900 0.006 0.000 1.129 86 Y CA 1.591 59.699 58.100 0.014 0.000 1.144 86 Y CB 0.215 38.690 38.460 0.024 0.000 0.995 86 Y HN 0.049 nan 8.280 nan 0.000 0.513 87 E N -0.544 119.690 120.200 0.057 0.000 2.140 87 E HA 0.017 4.330 4.350 -0.061 0.000 0.191 87 E C 1.314 177.857 176.600 -0.095 0.000 0.973 87 E CA 1.066 57.450 56.400 -0.027 0.000 0.829 87 E CB 0.157 29.895 29.700 0.063 0.000 0.781 87 E HN 0.440 nan 8.360 nan 0.000 0.466 88 L N -0.629 120.553 121.223 -0.067 0.000 3.016 88 L HA 0.325 4.629 4.340 -0.061 0.000 0.267 88 L C 0.989 177.820 176.870 -0.065 0.000 1.182 88 L CA -0.082 54.701 54.840 -0.094 0.000 0.997 88 L CB 0.858 42.857 42.059 -0.100 0.000 1.354 88 L HN 0.153 nan 8.230 nan 0.000 0.569 89 G N 1.670 110.440 108.800 -0.050 0.000 2.361 89 G HA2 -0.281 3.643 3.960 -0.061 0.000 0.294 89 G HA3 -0.281 3.643 3.960 -0.061 0.000 0.294 89 G C -0.011 174.890 174.900 0.001 0.000 1.004 89 G CA 0.822 45.906 45.100 -0.026 0.000 0.870 89 G HN 0.223 nan 8.290 nan 0.000 0.510 90 V N -0.327 119.595 119.914 0.014 0.000 2.513 90 V HA 0.628 4.711 4.120 -0.061 0.000 0.299 90 V C -0.075 176.045 176.094 0.044 0.000 1.035 90 V CA -1.122 61.200 62.300 0.037 0.000 0.889 90 V CB 1.778 33.634 31.823 0.055 0.000 0.988 90 V HN 0.287 nan 8.190 nan 0.000 0.440 91 E N 5.554 125.783 120.200 0.048 0.000 2.313 91 E HA 0.514 4.827 4.350 -0.061 0.000 0.272 91 E C -0.430 176.208 176.600 0.063 0.000 1.038 91 E CA -0.083 56.344 56.400 0.046 0.000 0.863 91 E CB 1.969 31.692 29.700 0.038 0.000 1.060 91 E HN 0.743 nan 8.360 nan 0.000 0.402 92 I N -2.622 117.983 120.570 0.059 0.000 3.074 92 I HA 0.492 4.625 4.170 -0.061 0.000 0.310 92 I C 0.226 176.388 176.117 0.075 0.000 1.153 92 I CA -1.054 60.295 61.300 0.082 0.000 0.993 92 I CB 2.069 40.119 38.000 0.082 0.000 1.237 92 I HN 0.343 nan 8.210 nan 0.000 0.443 93 T N -0.017 114.599 114.554 0.104 0.000 2.788 93 T HA 0.438 4.751 4.350 -0.061 0.000 0.287 93 T C -2.540 172.211 174.700 0.085 0.000 1.007 93 T CA -1.409 60.748 62.100 0.094 0.000 1.005 93 T CB 0.121 69.063 68.868 0.123 0.000 1.012 93 T HN 0.509 nan 8.240 nan 0.000 0.530 94 P HA 0.210 nan 4.420 nan 0.000 0.258 94 P C -2.347 175.006 177.300 0.088 0.000 1.187 94 P CA -0.758 62.372 63.100 0.051 0.000 0.767 94 P CB -0.701 31.028 31.700 0.047 0.000 0.770 95 P HA -0.018 nan 4.420 nan 0.000 0.262 95 P C -0.262 177.171 177.300 0.221 0.000 1.182 95 P CA 0.400 63.553 63.100 0.090 0.000 0.761 95 P CB 0.378 31.985 31.700 -0.155 0.000 0.795 96 E N 2.061 122.462 120.200 0.335 0.000 2.183 96 E HA 0.326 4.639 4.350 -0.061 0.000 0.271 96 E C -0.680 176.131 176.600 0.350 0.000 0.919 96 E CA -0.846 55.756 56.400 0.337 0.000 0.781 96 E CB 1.058 30.953 29.700 0.324 0.000 1.140 96 E HN 0.203 nan 8.360 nan 0.000 0.402 97 S N 3.430 119.276 115.700 0.244 0.000 2.525 97 S HA 0.085 4.518 4.470 -0.061 0.000 0.285 97 S C 0.733 175.323 174.600 -0.017 0.000 1.283 97 S CA 0.029 58.227 58.200 -0.004 0.000 1.072 97 S CB 0.033 63.232 63.200 -0.002 0.000 0.867 97 S HN 0.597 nan 8.310 nan 0.000 0.492 98 I N 3.114 123.625 120.570 -0.099 0.000 4.607 98 I HA 0.516 4.649 4.170 -0.061 0.000 0.324 98 I C -0.559 175.547 176.117 -0.018 0.000 1.279 98 I CA -0.172 61.096 61.300 -0.053 0.000 1.286 98 I CB 0.689 38.642 38.000 -0.078 0.000 1.265 98 I HN 0.585 nan 8.210 nan 0.000 0.446 99 Y N 3.680 123.870 120.300 -0.184 0.000 2.517 99 Y HA 0.509 5.023 4.550 -0.059 0.000 0.328 99 Y C -2.587 173.262 175.900 -0.085 0.000 1.130 99 Y CA -3.117 54.915 58.100 -0.113 0.000 1.280 99 Y CB 0.631 39.019 38.460 -0.119 0.000 1.101 99 Y HN -0.002 nan 8.280 nan 0.000 0.610 100 P HA -0.056 nan 4.420 nan 0.000 0.222 100 P C 0.486 177.804 177.300 0.030 0.000 1.153 100 P CA 1.379 64.474 63.100 -0.009 0.000 0.798 100 P CB 0.445 32.152 31.700 0.013 0.000 0.796 101 D N -1.683 118.781 120.400 0.106 0.000 2.388 101 D HA -0.001 4.603 4.640 -0.061 0.000 0.221 101 D C 0.204 176.469 176.300 -0.059 0.000 1.133 101 D CA -0.842 53.194 54.000 0.059 0.000 0.831 101 D CB -0.859 40.018 40.800 0.128 0.000 0.962 101 D HN 0.023 nan 8.370 nan 0.000 0.502 102 F N 2.679 122.307 119.950 -0.535 0.000 2.578 102 F HA 0.269 4.759 4.527 -0.061 0.000 0.376 102 F C 0.496 176.142 175.800 -0.256 0.000 1.085 102 F CA -0.279 57.255 58.000 -0.776 0.000 1.260 102 F CB 0.522 38.849 39.000 -1.122 0.000 1.095 102 F HN -0.163 nan 8.300 nan 0.000 0.573 103 R N 7.160 127.149 120.500 -0.853 0.000 2.668 103 R HA 0.530 4.833 4.340 -0.061 0.000 0.272 103 R C -1.967 173.941 176.300 -0.652 0.000 1.019 103 R CA -0.531 55.178 56.100 -0.652 0.000 0.894 103 R CB 1.861 31.980 30.300 -0.303 0.000 1.228 103 R HN 0.776 nan 8.270 nan 0.000 0.460 104 F N 0.125 119.683 119.950 -0.653 0.000 2.741 104 F HA 0.617 5.108 4.527 -0.059 0.000 0.311 104 F C -1.786 173.910 175.800 -0.173 0.000 1.149 104 F CA -1.142 56.641 58.000 -0.362 0.000 0.930 104 F CB 1.443 40.274 39.000 -0.281 0.000 1.312 104 F HN 0.514 nan 8.300 nan 0.000 0.450 105 R N 2.299 122.693 120.500 -0.177 0.000 2.574 105 R HA 0.902 5.205 4.340 -0.061 0.000 0.288 105 R C -1.913 174.499 176.300 0.188 0.000 1.004 105 R CA -0.569 55.421 56.100 -0.182 0.000 0.895 105 R CB 2.028 32.273 30.300 -0.092 0.000 1.191 105 R HN 1.377 nan 8.270 nan 0.000 0.444 106 A N 1.884 124.888 122.820 0.306 0.000 2.602 106 A HA 0.692 4.975 4.320 -0.061 0.000 0.290 106 A C -1.388 176.548 177.584 0.587 0.000 1.114 106 A CA -0.702 51.653 52.037 0.531 0.000 0.683 106 A CB 2.230 21.678 19.000 0.747 0.000 1.281 106 A HN 0.585 nan 8.150 nan 0.000 0.416 107 T N 1.752 116.602 114.554 0.493 0.000 2.848 107 T HA 0.537 4.850 4.350 -0.061 0.000 0.285 107 T C -0.849 173.844 174.700 -0.012 0.000 0.995 107 T CA -0.459 61.758 62.100 0.195 0.000 0.970 107 T CB 1.316 70.246 68.868 0.103 0.000 0.976 107 T HN 0.835 nan 8.240 nan 0.000 0.441 108 D N 2.595 122.621 120.400 -0.624 0.000 2.387 108 D HA 0.262 4.865 4.640 -0.061 0.000 0.251 108 D C -1.790 174.259 176.300 -0.418 0.000 1.141 108 D CA -2.185 51.206 54.000 -1.014 0.000 0.987 108 D CB 0.672 40.356 40.800 -1.860 0.000 1.116 108 D HN 0.095 nan 8.370 nan 0.000 0.491 109 P HA -0.106 nan 4.420 nan 0.000 0.219 109 P C 1.101 178.320 177.300 -0.135 0.000 1.146 109 P CA 1.734 64.746 63.100 -0.147 0.000 0.808 109 P CB 0.027 31.666 31.700 -0.102 0.000 0.779 110 S N -2.052 113.543 115.700 -0.176 0.000 2.575 110 S HA 0.312 4.745 4.470 -0.061 0.000 0.215 110 S C 1.528 176.059 174.600 -0.115 0.000 0.966 110 S CA 0.436 58.563 58.200 -0.121 0.000 0.911 110 S CB -0.971 62.163 63.200 -0.109 0.000 0.780 110 S HN 0.272 nan 8.310 nan 0.000 0.514 111 G N 0.967 109.682 108.800 -0.142 0.000 2.175 111 G HA2 -0.180 3.743 3.960 -0.061 0.000 0.244 111 G HA3 -0.180 3.743 3.960 -0.061 0.000 0.244 111 G C -0.070 174.761 174.900 -0.116 0.000 0.982 111 G CA -0.009 45.029 45.100 -0.103 0.000 0.641 111 G HN 0.481 nan 8.290 nan 0.000 0.527 112 I N 1.424 121.884 120.570 -0.182 0.000 2.496 112 I HA 0.356 4.489 4.170 -0.061 0.000 0.285 112 I C 0.949 176.988 176.117 -0.129 0.000 1.080 112 I CA -0.661 60.553 61.300 -0.143 0.000 1.404 112 I CB 1.083 38.990 38.000 -0.154 0.000 1.403 112 I HN -0.092 nan 8.210 nan 0.000 0.539 113 V N 6.571 126.504 119.914 0.033 0.000 2.472 113 V HA 0.343 4.426 4.120 -0.061 0.000 0.290 113 V C 0.304 176.588 176.094 0.317 0.000 1.037 113 V CA -0.758 61.638 62.300 0.161 0.000 0.908 113 V CB 1.986 33.870 31.823 0.102 0.000 0.985 113 V HN 0.615 nan 8.190 nan 0.000 0.454 114 E N 3.234 123.712 120.200 0.463 0.000 2.191 114 E HA 0.429 4.742 4.350 -0.061 0.000 0.274 114 E C -1.024 175.480 176.600 -0.160 0.000 0.948 114 E CA -0.509 56.044 56.400 0.256 0.000 0.802 114 E CB 2.023 31.852 29.700 0.216 0.000 1.137 114 E HN 0.593 nan 8.360 nan 0.000 0.397 115 N N 2.651 121.171 118.700 -0.299 0.000 2.607 115 N HA 0.144 4.847 4.740 -0.061 0.000 0.271 115 N C -1.685 173.460 175.510 -0.608 0.000 1.142 115 N CA -0.104 52.688 53.050 -0.431 0.000 0.810 115 N CB 0.713 39.095 38.487 -0.174 0.000 1.306 115 N HN 0.351 nan 8.380 nan 0.000 0.536 116 E N 0.888 120.619 120.200 -0.783 0.000 2.331 116 E HA 0.345 4.658 4.350 -0.061 0.000 0.275 116 E C -0.831 175.506 176.600 -0.438 0.000 0.895 116 E CA -1.036 54.970 56.400 -0.657 0.000 0.753 116 E CB 2.573 31.904 29.700 -0.615 0.000 1.216 116 E HN 0.055 nan 8.360 nan 0.000 0.434 117 V N 1.778 121.522 119.914 -0.283 0.000 2.427 117 V HA 0.093 4.176 4.120 -0.061 0.000 0.268 117 V C -0.278 175.753 176.094 -0.105 0.000 1.046 117 V CA -0.224 61.971 62.300 -0.175 0.000 0.970 117 V CB 0.744 32.509 31.823 -0.097 0.000 1.001 117 V HN 0.841 nan 8.190 nan 0.000 0.476 118 C N 9.102 128.356 119.300 -0.076 0.000 3.418 118 C HA 0.448 4.871 4.460 -0.061 0.000 0.238 118 C C -2.456 172.628 174.990 0.156 0.000 1.205 118 C CA -2.027 57.032 59.018 0.067 0.000 1.376 118 C CB 0.361 28.180 27.740 0.131 0.000 1.826 118 C HN 0.722 nan 8.230 nan 0.000 0.513 119 P HA 0.114 nan 4.420 nan 0.000 0.265 119 P C -0.383 176.923 177.300 0.011 0.000 1.187 119 P CA 0.717 63.827 63.100 0.017 0.000 0.766 119 P CB 0.762 32.483 31.700 0.034 0.000 0.820 120 V N 4.142 123.948 119.914 -0.180 0.000 2.483 120 V HA 0.475 4.559 4.120 -0.061 0.000 0.295 120 V C 0.166 176.060 176.094 -0.334 0.000 1.035 120 V CA -0.202 62.078 62.300 -0.034 0.000 0.896 120 V CB 0.704 32.576 31.823 0.082 0.000 0.986 120 V HN 0.383 nan 8.190 nan 0.000 0.447 121 F N 1.324 121.404 119.950 0.218 0.000 2.654 121 F HA 0.925 5.415 4.527 -0.062 0.000 0.334 121 F C 0.314 176.196 175.800 0.137 0.000 1.078 121 F CA -0.747 57.343 58.000 0.150 0.000 0.986 121 F CB 1.979 41.049 39.000 0.116 0.000 1.362 121 F HN 0.620 nan 8.300 nan 0.000 0.498 122 A N 0.354 123.324 122.820 0.250 0.000 2.539 122 A HA 0.990 5.273 4.320 -0.061 0.000 0.296 122 A C -1.597 176.007 177.584 0.034 0.000 1.073 122 A CA -0.250 51.768 52.037 -0.031 0.000 0.700 122 A CB 1.604 20.261 19.000 -0.572 0.000 1.296 122 A HN 1.433 nan 8.150 nan 0.000 0.405 123 A N 0.717 123.558 122.820 0.035 0.000 2.599 123 A HA 0.840 5.123 4.320 -0.061 0.000 0.290 123 A C -0.881 176.926 177.584 0.372 0.000 1.101 123 A CA -0.636 51.558 52.037 0.261 0.000 0.674 123 A CB 1.077 20.191 19.000 0.189 0.000 1.277 123 A HN 0.855 nan 8.150 nan 0.000 0.419 124 R N 0.248 120.983 120.500 0.391 0.000 2.532 124 R HA 0.606 4.909 4.340 -0.061 0.000 0.295 124 R C 0.005 176.451 176.300 0.244 0.000 0.968 124 R CA 0.048 56.363 56.100 0.359 0.000 0.916 124 R CB 1.614 32.097 30.300 0.306 0.000 1.124 124 R HN 0.933 nan 8.270 nan 0.000 0.463 125 T N -0.998 113.704 114.554 0.247 0.000 2.913 125 T HA 0.104 4.417 4.350 -0.061 0.000 0.297 125 T C 1.016 175.791 174.700 0.125 0.000 1.029 125 T CA -0.334 61.879 62.100 0.189 0.000 1.104 125 T CB 1.366 70.382 68.868 0.246 0.000 0.964 125 T HN 0.739 nan 8.240 nan 0.000 0.532 126 T N -2.090 112.519 114.554 0.092 0.000 3.043 126 T HA 0.385 4.698 4.350 -0.061 0.000 0.272 126 T C 0.551 175.278 174.700 0.045 0.000 0.990 126 T CA 0.007 62.143 62.100 0.061 0.000 0.897 126 T CB -0.208 68.692 68.868 0.053 0.000 1.111 126 T HN 0.945 nan 8.240 nan 0.000 0.529 127 S N 0.364 116.096 115.700 0.053 0.000 2.685 127 S HA 0.866 5.299 4.470 -0.061 0.000 0.282 127 S C -0.260 174.371 174.600 0.052 0.000 1.159 127 S CA -0.770 57.455 58.200 0.042 0.000 0.833 127 S CB 1.258 64.480 63.200 0.038 0.000 1.151 127 S HN 0.587 nan 8.310 nan 0.000 0.485 128 A N 0.696 123.542 122.820 0.043 0.000 2.366 128 A HA 0.617 4.900 4.320 -0.061 0.000 0.249 128 A C 0.176 177.805 177.584 0.075 0.000 1.084 128 A CA -0.681 51.392 52.037 0.059 0.000 0.794 128 A CB -0.415 18.613 19.000 0.047 0.000 1.034 128 A HN 0.802 nan 8.150 nan 0.000 0.491 129 L N 0.300 121.584 121.223 0.102 0.000 2.436 129 L HA 0.385 4.688 4.340 -0.061 0.000 0.265 129 L C 0.588 177.467 176.870 0.016 0.000 1.168 129 L CA -0.006 54.853 54.840 0.032 0.000 0.815 129 L CB 0.370 42.388 42.059 -0.068 0.000 1.109 129 L HN 0.816 nan 8.230 nan 0.000 0.462 130 Q N 2.715 122.504 119.800 -0.018 0.000 2.397 130 Q HA 0.365 4.668 4.340 -0.061 0.000 0.260 130 Q C -1.134 174.836 176.000 -0.050 0.000 1.002 130 Q CA -0.596 55.198 55.803 -0.016 0.000 0.716 130 Q CB 1.284 30.015 28.738 -0.011 0.000 1.258 130 Q HN 0.443 nan 8.270 nan 0.000 0.477 131 I N 2.992 123.539 120.570 -0.039 0.000 2.529 131 I HA 0.093 4.226 4.170 -0.061 0.000 0.284 131 I C 0.363 176.438 176.117 -0.070 0.000 1.082 131 I CA -0.100 61.164 61.300 -0.060 0.000 1.406 131 I CB 0.638 38.642 38.000 0.007 0.000 1.405 131 I HN 0.616 nan 8.210 nan 0.000 0.548 132 N N 5.670 124.304 118.700 -0.111 0.000 2.500 132 N HA 0.036 4.739 4.740 -0.061 0.000 0.236 132 N C 0.515 175.970 175.510 -0.091 0.000 1.022 132 N CA -0.419 52.543 53.050 -0.146 0.000 0.935 132 N CB 0.597 38.916 38.487 -0.280 0.000 1.147 132 N HN 0.438 nan 8.380 nan 0.000 0.512 133 D N 1.748 122.113 120.400 -0.059 0.000 2.363 133 D HA -0.083 4.520 4.640 -0.061 0.000 0.226 133 D C 0.161 176.443 176.300 -0.030 0.000 1.020 133 D CA 0.454 54.434 54.000 -0.034 0.000 0.892 133 D CB 0.159 40.948 40.800 -0.019 0.000 0.900 133 D HN 0.386 nan 8.370 nan 0.000 0.531 134 D N 0.379 120.758 120.400 -0.035 0.000 2.348 134 D HA -0.066 4.537 4.640 -0.061 0.000 0.216 134 D C 1.367 177.676 176.300 0.015 0.000 0.970 134 D CA 0.666 54.663 54.000 -0.004 0.000 0.889 134 D CB 0.423 41.230 40.800 0.012 0.000 0.912 134 D HN 0.391 nan 8.370 nan 0.000 0.524 135 E N -0.256 119.941 120.200 -0.004 0.000 2.354 135 E HA 0.113 4.427 4.350 -0.061 0.000 0.203 135 E C 0.361 176.950 176.600 -0.019 0.000 0.841 135 E CA 0.253 56.662 56.400 0.016 0.000 1.046 135 E CB 1.410 31.133 29.700 0.038 0.000 1.040 135 E HN -0.027 nan 8.360 nan 0.000 0.504 136 V N 3.667 123.556 119.914 -0.042 0.000 2.448 136 V HA 0.212 4.295 4.120 -0.061 0.000 0.295 136 V C 0.898 176.961 176.094 -0.052 0.000 1.025 136 V CA -0.214 62.050 62.300 -0.061 0.000 0.859 136 V CB 1.539 33.324 31.823 -0.063 0.000 0.988 136 V HN 0.223 nan 8.190 nan 0.000 0.431 137 M N 0.699 120.243 119.600 -0.093 0.000 2.414 137 M HA 0.524 4.967 4.480 -0.061 0.000 0.251 137 M C -0.042 176.203 176.300 -0.091 0.000 1.116 137 M CA 0.746 55.995 55.300 -0.085 0.000 1.056 137 M CB 0.695 33.229 32.600 -0.110 0.000 1.388 137 M HN 0.560 nan 8.290 nan 0.000 0.487 138 D N -0.070 120.251 120.400 -0.132 0.000 2.710 138 D HA 0.444 5.047 4.640 -0.061 0.000 0.276 138 D C -1.909 174.378 176.300 -0.022 0.000 1.267 138 D CA -0.231 53.702 54.000 -0.113 0.000 0.772 138 D CB 1.698 42.371 40.800 -0.212 0.000 1.299 138 D HN 0.290 nan 8.370 nan 0.000 0.421 139 Y N -0.702 119.611 120.300 0.021 0.000 2.741 139 Y HA 0.669 5.183 4.550 -0.061 0.000 0.339 139 Y C -2.020 173.986 175.900 0.176 0.000 1.226 139 Y CA -0.880 57.274 58.100 0.091 0.000 1.072 139 Y CB 1.036 39.437 38.460 -0.098 0.000 1.331 139 Y HN 0.258 nan 8.280 nan 0.000 0.453 140 Q N 1.042 120.981 119.800 0.231 0.000 2.281 140 Q HA 0.386 4.689 4.340 -0.061 0.000 0.263 140 Q C -2.548 173.461 176.000 0.015 0.000 0.989 140 Q CA -0.611 55.237 55.803 0.076 0.000 0.852 140 Q CB 1.334 30.084 28.738 0.021 0.000 1.337 140 Q HN 0.726 nan 8.270 nan 0.000 0.418 141 W N 4.625 126.024 121.300 0.164 0.000 2.345 141 W HA 0.556 5.180 4.660 -0.061 0.000 0.308 141 W C -0.056 176.498 176.519 0.059 0.000 1.273 141 W CA -0.099 57.315 57.345 0.114 0.000 1.243 141 W CB 0.698 30.233 29.460 0.125 0.000 1.260 141 W HN 0.750 nan 8.180 nan 0.000 0.509 142 C N 0.267 119.721 119.300 0.256 0.000 3.323 142 C HA 0.481 4.905 4.460 -0.061 0.000 0.324 142 C C -0.732 174.349 174.990 0.151 0.000 1.428 142 C CA -1.238 57.870 59.018 0.149 0.000 1.368 142 C CB 1.245 29.017 27.740 0.054 0.000 1.731 142 C HN 0.428 nan 8.230 nan 0.000 0.455 143 D N 1.140 121.605 120.400 0.107 0.000 2.312 143 D HA 0.307 4.911 4.640 -0.061 0.000 0.252 143 D C 0.938 177.282 176.300 0.074 0.000 1.150 143 D CA -0.300 53.764 54.000 0.106 0.000 0.870 143 D CB 1.235 42.080 40.800 0.075 0.000 1.153 143 D HN 0.599 nan 8.370 nan 0.000 0.457 144 L N 4.097 125.398 121.223 0.130 0.000 2.021 144 L HA -0.291 4.012 4.340 -0.061 0.000 0.215 144 L C 1.985 178.834 176.870 -0.035 0.000 1.074 144 L CA 2.397 57.301 54.840 0.107 0.000 0.760 144 L CB -0.729 41.470 42.059 0.233 0.000 0.889 144 L HN 0.489 nan 8.230 nan 0.000 0.433 145 A N -0.798 121.980 122.820 -0.070 0.000 1.917 145 A HA -0.276 4.007 4.320 -0.061 0.000 0.219 145 A C 2.017 179.363 177.584 -0.397 0.000 1.182 145 A CA 2.155 54.045 52.037 -0.245 0.000 0.633 145 A CB -0.975 17.931 19.000 -0.156 0.000 0.819 145 A HN 0.637 nan 8.150 nan 0.000 0.448 146 D N -0.318 119.997 120.400 -0.143 0.000 2.117 146 D HA -0.090 4.513 4.640 -0.061 0.000 0.198 146 D C 2.106 178.352 176.300 -0.090 0.000 0.982 146 D CA 1.477 55.456 54.000 -0.036 0.000 0.828 146 D CB -0.542 40.277 40.800 0.032 0.000 0.967 146 D HN 0.247 nan 8.370 nan 0.000 0.464 147 V N 1.431 121.274 119.914 -0.118 0.000 2.332 147 V HA -0.223 3.860 4.120 -0.061 0.000 0.248 147 V C 2.671 178.609 176.094 -0.260 0.000 1.055 147 V CA 1.162 63.348 62.300 -0.190 0.000 1.038 147 V CB -0.493 31.243 31.823 -0.145 0.000 0.651 147 V HN 0.185 nan 8.190 nan 0.000 0.450 148 L N -0.919 120.167 121.223 -0.229 0.000 2.093 148 L HA -0.180 4.123 4.340 -0.061 0.000 0.208 148 L C 2.490 179.259 176.870 -0.168 0.000 1.085 148 L CA 1.746 56.450 54.840 -0.227 0.000 0.755 148 L CB -0.744 41.174 42.059 -0.235 0.000 0.904 148 L HN 0.439 nan 8.230 nan 0.000 0.435 149 H N -0.921 118.094 119.070 -0.093 0.000 2.353 149 H HA -0.122 4.397 4.556 -0.061 0.000 0.300 149 H C 2.304 177.580 175.328 -0.087 0.000 1.090 149 H CA 0.825 56.829 56.048 -0.073 0.000 1.327 149 H CB -0.221 29.512 29.762 -0.049 0.000 1.383 149 H HN 0.373 nan 8.280 nan 0.000 0.508 150 G N 0.900 109.710 108.800 0.017 0.000 2.459 150 G HA2 -0.254 3.669 3.960 -0.061 0.000 0.217 150 G HA3 -0.254 3.669 3.960 -0.061 0.000 0.217 150 G C 1.658 176.536 174.900 -0.037 0.000 1.183 150 G CA 1.173 46.283 45.100 0.016 0.000 0.776 150 G HN 0.305 nan 8.290 nan 0.000 0.552 151 I N 1.029 121.435 120.570 -0.274 0.000 2.286 151 I HA -0.141 3.992 4.170 -0.061 0.000 0.248 151 I C 2.134 178.183 176.117 -0.114 0.000 1.115 151 I CA 1.216 62.349 61.300 -0.278 0.000 1.392 151 I CB -0.151 37.628 38.000 -0.369 0.000 1.065 151 I HN 0.062 nan 8.210 nan 0.000 0.418 152 D N 0.765 121.121 120.400 -0.074 0.000 2.183 152 D HA -0.078 4.525 4.640 -0.061 0.000 0.203 152 D C 2.158 178.448 176.300 -0.017 0.000 0.969 152 D CA 1.382 55.365 54.000 -0.027 0.000 0.842 152 D CB -0.025 40.781 40.800 0.009 0.000 0.957 152 D HN 0.367 nan 8.370 nan 0.000 0.484 153 A N 0.108 122.912 122.820 -0.027 0.000 1.887 153 A HA 0.044 4.327 4.320 -0.061 0.000 0.212 153 A C 1.337 178.867 177.584 -0.090 0.000 1.198 153 A CA 1.303 53.324 52.037 -0.028 0.000 0.628 153 A CB -0.040 18.948 19.000 -0.020 0.000 0.847 153 A HN 0.248 nan 8.150 nan 0.000 0.449 154 T N -3.219 111.185 114.554 -0.250 0.000 3.410 154 T HA 0.415 4.728 4.350 -0.061 0.000 0.328 154 T C -2.121 172.119 174.700 -0.767 0.000 1.567 154 T CA -1.230 60.409 62.100 -0.770 0.000 1.626 154 T CB 1.388 69.553 68.868 -1.173 0.000 0.939 154 T HN 0.126 nan 8.240 nan 0.000 0.656 155 P HA -0.105 nan 4.420 nan 0.000 0.218 155 P C 1.763 179.020 177.300 -0.072 0.000 1.148 155 P CA 1.023 64.064 63.100 -0.099 0.000 0.822 155 P CB -0.233 31.469 31.700 0.003 0.000 0.784 156 W N 0.131 121.480 121.300 0.082 0.000 2.468 156 W HA 0.140 4.762 4.660 -0.062 0.000 0.262 156 W C 1.437 177.944 176.519 -0.020 0.000 1.241 156 W CA 0.544 57.914 57.345 0.042 0.000 1.232 156 W CB -1.798 27.680 29.460 0.031 0.000 1.124 156 W HN -0.054 nan 8.180 nan 0.000 0.597 157 A N -0.077 122.525 122.820 -0.362 0.000 2.208 157 A HA 0.236 4.519 4.320 -0.061 0.000 0.209 157 A C 0.092 177.255 177.584 -0.701 0.000 1.161 157 A CA 0.361 52.081 52.037 -0.528 0.000 0.782 157 A CB -0.594 17.792 19.000 -1.024 0.000 0.816 157 A HN 0.142 nan 8.150 nan 0.000 0.477 158 F N -0.823 119.065 119.950 -0.103 0.000 2.598 158 F HA 0.454 4.944 4.527 -0.063 0.000 0.327 158 F C 0.971 176.620 175.800 -0.252 0.000 1.057 158 F CA -0.715 57.197 58.000 -0.146 0.000 0.957 158 F CB 1.271 40.145 39.000 -0.210 0.000 1.278 158 F HN 0.007 nan 8.300 nan 0.000 0.484 159 S N 1.846 117.363 115.700 -0.305 0.000 2.573 159 S HA 0.112 4.545 4.470 -0.061 0.000 0.277 159 S C -1.835 172.286 174.600 -0.799 0.000 1.346 159 S CA -0.816 56.858 58.200 -0.877 0.000 1.034 159 S CB 0.740 62.814 63.200 -1.876 0.000 0.879 159 S HN 0.474 nan 8.310 nan 0.000 0.528 160 P HA -0.065 nan 4.420 nan 0.000 0.217 160 P C 1.261 178.369 177.300 -0.320 0.000 1.150 160 P CA 1.391 64.314 63.100 -0.295 0.000 0.832 160 P CB -0.275 31.411 31.700 -0.022 0.000 0.787 161 W N -1.023 120.009 121.300 -0.447 0.000 2.518 161 W HA 0.211 4.839 4.660 -0.054 0.000 0.273 161 W C 2.324 178.642 176.519 -0.335 0.000 1.247 161 W CA 0.185 57.209 57.345 -0.536 0.000 1.288 161 W CB -1.564 27.285 29.460 -1.018 0.000 1.107 161 W HN -0.215 nan 8.180 nan 0.000 0.586 162 M N 1.118 120.317 119.600 -0.669 0.000 2.080 162 M HA -0.211 4.232 4.480 -0.061 0.000 0.260 162 M C 1.842 178.069 176.300 -0.121 0.000 1.068 162 M CA 2.234 57.339 55.300 -0.326 0.000 1.109 162 M CB -0.482 31.827 32.600 -0.484 0.000 1.342 162 M HN 0.020 nan 8.290 nan 0.000 0.405 163 V N 1.181 120.988 119.914 -0.178 0.000 2.255 163 V HA -0.354 3.730 4.120 -0.061 0.000 0.247 163 V C 2.412 178.477 176.094 -0.048 0.000 1.051 163 V CA 2.381 64.626 62.300 -0.092 0.000 1.018 163 V CB -0.723 31.065 31.823 -0.058 0.000 0.641 163 V HN 0.578 nan 8.190 nan 0.000 0.445 164 M N -0.766 118.818 119.600 -0.028 0.000 2.106 164 M HA -0.304 4.139 4.480 -0.061 0.000 0.259 164 M C 2.328 178.590 176.300 -0.062 0.000 1.068 164 M CA 2.079 57.401 55.300 0.036 0.000 1.100 164 M CB -0.580 32.148 32.600 0.213 0.000 1.351 164 M HN 0.374 nan 8.290 nan 0.000 0.404 165 Q N 0.052 119.730 119.800 -0.204 0.000 2.046 165 Q HA -0.078 4.225 4.340 -0.061 0.000 0.200 165 Q C 2.278 178.193 176.000 -0.142 0.000 0.975 165 Q CA 1.604 57.303 55.803 -0.173 0.000 0.836 165 Q CB -0.317 28.375 28.738 -0.076 0.000 0.896 165 Q HN 0.607 nan 8.270 nan 0.000 0.428 166 A N 0.846 123.615 122.820 -0.085 0.000 2.067 166 A HA -0.119 4.165 4.320 -0.061 0.000 0.219 166 A C 2.029 179.512 177.584 -0.167 0.000 1.158 166 A CA 1.614 53.536 52.037 -0.192 0.000 0.661 166 A CB -0.520 18.437 19.000 -0.073 0.000 0.801 166 A HN 0.484 nan 8.150 nan 0.000 0.452 167 T N -2.566 111.922 114.554 -0.110 0.000 3.105 167 T HA 0.099 4.412 4.350 -0.061 0.000 0.253 167 T C 0.409 175.047 174.700 -0.104 0.000 1.047 167 T CA -0.167 61.879 62.100 -0.091 0.000 0.944 167 T CB -0.587 68.255 68.868 -0.044 0.000 1.016 167 T HN 0.407 nan 8.240 nan 0.000 0.544 168 N N 1.926 120.528 118.700 -0.163 0.000 2.420 168 N HA 0.076 4.779 4.740 -0.061 0.000 0.262 168 N C 1.336 176.688 175.510 -0.264 0.000 1.144 168 N CA -0.262 52.636 53.050 -0.252 0.000 0.952 168 N CB 0.877 39.027 38.487 -0.561 0.000 1.081 168 N HN 0.335 nan 8.380 nan 0.000 0.480 169 R N 3.815 124.200 120.500 -0.192 0.000 2.136 169 R HA -0.256 4.047 4.340 -0.061 0.000 0.242 169 R C 0.930 177.117 176.300 -0.188 0.000 1.131 169 R CA 2.452 58.458 56.100 -0.157 0.000 0.937 169 R CB 0.006 30.239 30.300 -0.112 0.000 0.863 169 R HN 0.656 nan 8.270 nan 0.000 0.435 170 E N 0.285 120.351 120.200 -0.223 0.000 2.031 170 E HA -0.151 4.162 4.350 -0.061 0.000 0.193 170 E C 1.993 178.441 176.600 -0.253 0.000 0.994 170 E CA 1.549 57.820 56.400 -0.215 0.000 0.800 170 E CB -0.353 29.218 29.700 -0.216 0.000 0.752 170 E HN 0.527 nan 8.360 nan 0.000 0.447 171 A N 1.147 123.743 122.820 -0.374 0.000 1.972 171 A HA -0.213 4.071 4.320 -0.061 0.000 0.219 171 A C 2.167 179.557 177.584 -0.324 0.000 1.169 171 A CA 1.735 53.558 52.037 -0.356 0.000 0.635 171 A CB -0.508 18.226 19.000 -0.443 0.000 0.810 171 A HN 0.137 nan 8.150 nan 0.000 0.446 172 R N -0.657 119.666 120.500 -0.295 0.000 2.075 172 R HA -0.130 4.173 4.340 -0.061 0.000 0.232 172 R C 2.164 178.350 176.300 -0.190 0.000 1.126 172 R CA 1.507 57.453 56.100 -0.258 0.000 0.963 172 R CB -0.159 30.017 30.300 -0.207 0.000 0.858 172 R HN 0.243 nan 8.270 nan 0.000 0.435 173 K N 0.950 121.254 120.400 -0.160 0.000 2.097 173 K HA -0.122 4.161 4.320 -0.061 0.000 0.206 173 K C 2.010 178.547 176.600 -0.104 0.000 1.049 173 K CA 1.465 57.681 56.287 -0.118 0.000 0.933 173 K CB -0.045 32.394 32.500 -0.102 0.000 0.717 173 K HN 0.256 nan 8.250 nan 0.000 0.442 174 R N -0.108 120.322 120.500 -0.116 0.000 2.093 174 R HA 0.054 4.357 4.340 -0.061 0.000 0.224 174 R C 2.499 178.791 176.300 -0.013 0.000 1.101 174 R CA 0.687 56.752 56.100 -0.058 0.000 0.979 174 R CB -0.190 30.078 30.300 -0.054 0.000 0.877 174 R HN 0.102 nan 8.270 nan 0.000 0.441 175 L N 0.168 121.321 121.223 -0.117 0.000 2.046 175 L HA -0.145 4.158 4.340 -0.061 0.000 0.208 175 L C 2.158 178.991 176.870 -0.062 0.000 1.077 175 L CA 1.135 55.913 54.840 -0.104 0.000 0.747 175 L CB -0.316 41.584 42.059 -0.264 0.000 0.896 175 L HN 0.103 nan 8.230 nan 0.000 0.432 176 S N -0.274 115.379 115.700 -0.078 0.000 2.493 176 S HA -0.112 4.321 4.470 -0.061 0.000 0.243 176 S C 1.887 176.441 174.600 -0.077 0.000 0.991 176 S CA 0.982 59.143 58.200 -0.065 0.000 0.957 176 S CB -0.170 62.985 63.200 -0.076 0.000 0.756 176 S HN 0.494 nan 8.310 nan 0.000 0.521 177 A N -0.418 122.352 122.820 -0.082 0.000 2.178 177 A HA 0.300 4.583 4.320 -0.061 0.000 0.211 177 A C 1.303 178.744 177.584 -0.238 0.000 1.157 177 A CA 0.148 52.105 52.037 -0.135 0.000 0.780 177 A CB -0.417 18.501 19.000 -0.137 0.000 0.828 177 A HN 0.459 nan 8.150 nan 0.000 0.476 178 F N 0.906 120.582 119.950 -0.457 0.000 2.802 178 F HA 0.048 4.539 4.527 -0.061 0.000 0.300 178 F C 1.760 177.268 175.800 -0.487 0.000 1.168 178 F CA 1.103 58.714 58.000 -0.649 0.000 1.433 178 F CB 0.015 38.128 39.000 -1.479 0.000 1.115 178 F HN 0.250 nan 8.300 nan 0.000 0.582 179 T N 0.000 114.451 114.554 -0.171 0.000 3.816 179 T HA 0.000 4.313 4.350 -0.061 0.000 0.228 179 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 179 T CB 0.000 68.902 68.868 0.056 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658