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 1x83_1_B 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 RLSAFTQLKL 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 0.000 176.590 176.600 -0.017 0.000 1.382 4 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 4 E CB 0.000 29.653 29.700 -0.079 0.000 0.812 5 H N -0.231 118.813 119.070 -0.044 0.000 2.959 5 H HA 0.760 5.316 4.556 0.000 0.000 0.296 5 H C -0.699 174.569 175.328 -0.101 0.000 1.421 5 H CA -0.729 55.274 56.048 -0.075 0.000 1.206 5 H CB 1.405 31.136 29.762 -0.052 0.000 1.891 5 H HN 0.246 nan 8.280 nan 0.000 0.573 6 V N -0.882 119.044 119.914 0.020 0.000 2.769 6 V HA 0.567 4.687 4.120 0.000 0.000 0.312 6 V C -0.194 175.977 176.094 0.128 0.000 1.061 6 V CA -1.087 61.197 62.300 -0.026 0.000 0.931 6 V CB 1.673 33.264 31.823 -0.387 0.000 1.010 6 V HN 0.643 nan 8.190 nan 0.000 0.433 7 I N 4.186 124.867 120.570 0.186 0.000 2.304 7 I HA 0.354 4.524 4.170 0.000 0.000 0.291 7 I C -0.117 176.090 176.117 0.150 0.000 1.018 7 I CA -0.311 61.085 61.300 0.160 0.000 1.260 7 I CB 1.193 39.290 38.000 0.162 0.000 1.390 7 I HN 0.507 nan 8.210 nan 0.000 0.475 8 L N 7.359 128.638 121.223 0.094 0.000 2.380 8 L HA 0.371 4.711 4.340 0.000 0.000 0.273 8 L C -0.301 176.611 176.870 0.071 0.000 1.138 8 L CA -0.137 54.755 54.840 0.087 0.000 0.832 8 L CB 0.395 42.477 42.059 0.039 0.000 1.124 8 L HN 0.430 nan 8.230 nan 0.000 0.454 9 L N 3.047 124.310 121.223 0.066 0.000 2.354 9 L HA 0.472 4.812 4.340 0.000 0.000 0.269 9 L C 0.086 176.970 176.870 0.023 0.000 1.005 9 L CA -0.654 54.210 54.840 0.041 0.000 0.819 9 L CB 1.748 43.828 42.059 0.035 0.000 1.311 9 L HN 0.722 nan 8.230 nan 0.000 0.423 10 N N 1.191 119.900 118.700 0.016 0.000 2.431 10 N HA 0.322 5.062 4.740 0.000 0.000 0.289 10 N C 1.063 176.574 175.510 0.002 0.000 1.277 10 N CA -0.204 52.851 53.050 0.008 0.000 0.972 10 N CB 0.984 39.475 38.487 0.007 0.000 1.143 10 N HN 0.640 nan 8.380 nan 0.000 0.578 11 A N -0.255 122.565 122.820 -0.001 0.000 1.940 11 A HA -0.281 4.039 4.320 0.000 0.000 0.221 11 A C 2.278 179.859 177.584 -0.004 0.000 1.190 11 A CA 1.645 53.679 52.037 -0.004 0.000 0.647 11 A CB -0.734 18.265 19.000 -0.003 0.000 0.821 11 A HN 0.722 nan 8.150 nan 0.000 0.457 12 Q N -2.176 117.625 119.800 0.001 0.000 1.916 12 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 12 Q C 1.576 177.577 176.000 0.002 0.000 0.983 12 Q CA 1.848 57.653 55.803 0.003 0.000 0.846 12 Q CB -0.560 28.182 28.738 0.007 0.000 0.909 12 Q HN 1.037 nan 8.270 nan 0.000 0.427 13 G N -1.056 107.748 108.800 0.007 0.000 3.698 13 G HA2 0.030 3.990 3.960 0.000 0.000 0.222 13 G HA3 0.030 3.990 3.960 0.000 0.000 0.222 13 G C -0.632 174.280 174.900 0.020 0.000 0.908 13 G CA -0.148 44.958 45.100 0.010 0.000 1.077 13 G HN 0.114 nan 8.290 nan 0.000 0.709 14 V N 1.224 121.150 119.914 0.020 0.000 2.435 14 V HA 0.509 4.629 4.120 0.000 0.000 0.290 14 V C -2.003 174.107 176.094 0.027 0.000 1.030 14 V CA -2.116 60.199 62.300 0.024 0.000 0.881 14 V CB 1.798 33.632 31.823 0.019 0.000 0.983 14 V HN 0.057 nan 8.190 nan 0.000 0.445 15 P HA 0.113 nan 4.420 nan 0.000 0.265 15 P C 0.629 177.944 177.300 0.025 0.000 1.193 15 P CA 0.311 63.433 63.100 0.037 0.000 0.765 15 P CB 0.449 32.173 31.700 0.041 0.000 0.823 16 T N -0.443 114.124 114.554 0.022 0.000 3.043 16 T HA 0.554 4.904 4.350 0.000 0.000 0.272 16 T C 0.592 175.293 174.700 0.002 0.000 0.990 16 T CA 0.164 62.270 62.100 0.011 0.000 0.897 16 T CB 0.023 68.896 68.868 0.009 0.000 1.111 16 T HN 0.617 nan 8.240 nan 0.000 0.529 17 G N 1.084 109.886 108.800 0.004 0.000 2.352 17 G HA2 0.415 4.375 3.960 0.000 0.000 0.283 17 G HA3 0.415 4.375 3.960 0.000 0.000 0.283 17 G C -1.072 173.818 174.900 -0.018 0.000 1.308 17 G CA -0.196 44.894 45.100 -0.017 0.000 0.892 17 G HN 0.876 nan 8.290 nan 0.000 0.504 18 T N -2.030 112.491 114.554 -0.055 0.000 2.901 18 T HA 0.825 5.175 4.350 0.000 0.000 0.293 18 T C -0.862 173.799 174.700 -0.065 0.000 1.084 18 T CA -0.814 61.246 62.100 -0.067 0.000 1.008 18 T CB 2.239 70.966 68.868 -0.235 0.000 1.170 18 T HN 1.030 nan 8.240 nan 0.000 0.509 19 L N 1.043 122.242 121.223 -0.041 0.000 2.464 19 L HA 0.458 4.798 4.340 0.000 0.000 0.266 19 L C -0.085 176.771 176.870 -0.022 0.000 0.965 19 L CA -0.898 53.911 54.840 -0.053 0.000 0.833 19 L CB 2.187 44.189 42.059 -0.095 0.000 1.296 19 L HN 0.866 nan 8.230 nan 0.000 0.405 20 E N 3.468 123.665 120.200 -0.005 0.000 2.481 20 E HA -0.126 4.224 4.350 0.000 0.000 0.263 20 E C 0.373 176.961 176.600 -0.021 0.000 0.992 20 E CA 0.433 56.847 56.400 0.023 0.000 0.938 20 E CB 1.164 30.882 29.700 0.029 0.000 0.933 20 E HN 0.582 nan 8.360 nan 0.000 0.453 21 K N 4.102 124.493 120.400 -0.014 0.000 2.002 21 K HA -0.234 4.086 4.320 0.000 0.000 0.209 21 K C 1.994 178.623 176.600 0.049 0.000 1.048 21 K CA 1.406 57.653 56.287 -0.066 0.000 0.930 21 K CB -0.352 32.109 32.500 -0.065 0.000 0.714 21 K HN 0.595 nan 8.250 nan 0.000 0.438 22 Y N 0.754 121.055 120.300 0.001 0.000 2.053 22 Y HA -0.291 4.259 4.550 -0.000 0.000 0.277 22 Y C 1.999 177.908 175.900 0.015 0.000 1.159 22 Y CA 2.182 60.302 58.100 0.034 0.000 1.125 22 Y CB -0.478 37.989 38.460 0.011 0.000 0.969 22 Y HN 0.205 nan 8.280 nan 0.000 0.492 23 A N -0.015 122.922 122.820 0.194 0.000 2.178 23 A HA -0.033 4.287 4.320 0.000 0.000 0.218 23 A C 2.232 179.774 177.584 -0.071 0.000 1.157 23 A CA 1.363 53.448 52.037 0.080 0.000 0.689 23 A CB -1.283 17.765 19.000 0.081 0.000 0.787 23 A HN 0.621 nan 8.150 nan 0.000 0.465 24 A N -0.764 121.951 122.820 -0.176 0.000 1.968 24 A HA 0.022 4.342 4.320 0.000 0.000 0.217 24 A C 0.766 178.066 177.584 -0.474 0.000 1.169 24 A CA 0.781 52.585 52.037 -0.390 0.000 0.638 24 A CB -0.414 18.192 19.000 -0.657 0.000 0.812 24 A HN 0.630 nan 8.150 nan 0.000 0.446 25 H N -0.169 118.796 119.070 -0.176 0.000 2.581 25 H HA 0.501 5.057 4.556 0.000 0.000 0.308 25 H C 0.450 175.677 175.328 -0.168 0.000 1.040 25 H CA 0.385 56.357 56.048 -0.127 0.000 1.231 25 H CB 1.026 30.718 29.762 -0.116 0.000 1.396 25 H HN 0.423 nan 8.280 nan 0.000 0.467 26 T N -1.240 113.304 114.554 -0.017 0.000 2.598 26 T HA 0.542 4.892 4.350 0.000 0.000 0.289 26 T C 1.368 176.052 174.700 -0.027 0.000 1.056 26 T CA -0.294 61.777 62.100 -0.048 0.000 1.088 26 T CB 0.524 69.364 68.868 -0.046 0.000 1.519 26 T HN 0.338 nan 8.240 nan 0.000 0.488 27 A N 0.645 123.447 122.820 -0.030 0.000 2.067 27 A HA 0.109 4.429 4.320 0.000 0.000 0.219 27 A C 1.315 178.890 177.584 -0.014 0.000 1.158 27 A CA 1.549 53.571 52.037 -0.025 0.000 0.661 27 A CB -0.853 18.133 19.000 -0.024 0.000 0.801 27 A HN 0.856 nan 8.150 nan 0.000 0.452 28 D N -0.951 119.441 120.400 -0.013 0.000 2.593 28 D HA 0.064 4.705 4.640 0.000 0.000 0.241 28 D C -0.573 175.723 176.300 -0.006 0.000 1.257 28 D CA -0.143 53.851 54.000 -0.010 0.000 0.828 28 D CB -0.802 39.990 40.800 -0.013 0.000 1.049 28 D HN 0.047 nan 8.370 nan 0.000 0.490 29 T N 2.215 116.773 114.554 0.007 0.000 2.765 29 T HA -0.043 4.307 4.350 0.000 0.000 0.275 29 T C 0.913 175.635 174.700 0.037 0.000 1.007 29 T CA 0.200 62.314 62.100 0.024 0.000 1.175 29 T CB 0.604 69.535 68.868 0.105 0.000 0.993 29 T HN 0.121 nan 8.240 nan 0.000 0.510 30 R N 1.842 122.365 120.500 0.038 0.000 2.637 30 R HA 0.365 4.705 4.340 0.000 0.000 0.269 30 R C 0.147 176.521 176.300 0.122 0.000 1.089 30 R CA -1.091 55.040 56.100 0.052 0.000 1.177 30 R CB 0.377 30.694 30.300 0.028 0.000 1.091 30 R HN 0.397 nan 8.270 nan 0.000 0.540 31 L N 3.237 124.488 121.223 0.046 0.000 2.499 31 L HA 0.020 4.360 4.340 0.000 0.000 0.273 31 L C 0.040 176.955 176.870 0.075 0.000 1.195 31 L CA 0.961 55.797 54.840 -0.007 0.000 0.882 31 L CB -0.057 41.985 42.059 -0.029 0.000 1.133 31 L HN 0.678 nan 8.230 nan 0.000 0.483 32 H N 3.126 122.210 119.070 0.024 0.000 2.990 32 H HA 0.347 4.903 4.556 0.000 0.000 0.336 32 H C -1.514 173.868 175.328 0.091 0.000 1.306 32 H CA -1.314 54.767 56.048 0.056 0.000 1.118 32 H CB 0.919 30.715 29.762 0.056 0.000 1.856 32 H HN 0.555 nan 8.280 nan 0.000 0.538 33 L N 1.401 122.778 121.223 0.257 0.000 2.349 33 L HA 0.637 4.978 4.340 0.000 0.000 0.275 33 L C -0.226 176.800 176.870 0.260 0.000 1.115 33 L CA 0.326 55.281 54.840 0.193 0.000 0.820 33 L CB 0.400 42.571 42.059 0.186 0.000 1.135 33 L HN 0.914 nan 8.230 nan 0.000 0.445 34 A N 4.116 127.008 122.820 0.120 0.000 2.564 34 A HA 0.867 5.187 4.320 0.000 0.000 0.288 34 A C -1.369 176.294 177.584 0.132 0.000 1.164 34 A CA -0.448 51.583 52.037 -0.010 0.000 0.712 34 A CB 1.175 20.036 19.000 -0.231 0.000 1.303 34 A HN 0.759 nan 8.150 nan 0.000 0.418 35 F N -1.132 118.788 119.950 -0.050 0.000 2.626 35 F HA 0.870 5.397 4.527 0.001 0.000 0.311 35 F C -0.369 175.433 175.800 0.004 0.000 1.088 35 F CA -0.595 57.455 58.000 0.083 0.000 0.949 35 F CB 1.638 40.741 39.000 0.173 0.000 1.322 35 F HN 0.726 nan 8.300 nan 0.000 0.461 36 S N 1.295 117.114 115.700 0.200 0.000 2.536 36 S HA 0.768 5.238 4.470 0.000 0.000 0.287 36 S C -1.471 173.357 174.600 0.381 0.000 1.101 36 S CA -0.310 57.923 58.200 0.055 0.000 0.950 36 S CB 1.772 64.956 63.200 -0.027 0.000 1.056 36 S HN 1.025 nan 8.310 nan 0.000 0.481 37 S N 2.112 117.971 115.700 0.266 0.000 2.570 37 S HA 0.790 5.260 4.470 0.000 0.000 0.286 37 S C -2.199 172.473 174.600 0.119 0.000 1.099 37 S CA -0.585 57.830 58.200 0.359 0.000 0.913 37 S CB 0.669 64.079 63.200 0.351 0.000 1.085 37 S HN 0.689 nan 8.310 nan 0.000 0.480 38 W N 3.734 125.057 121.300 0.037 0.000 2.475 38 W HA 0.605 5.266 4.660 0.001 0.000 0.320 38 W C -0.912 175.558 176.519 -0.082 0.000 1.022 38 W CA -0.568 56.736 57.345 -0.070 0.000 1.240 38 W CB 0.743 30.185 29.460 -0.029 0.000 1.328 38 W HN 0.332 nan 8.180 nan 0.000 0.439 39 L N 3.834 125.028 121.223 -0.049 0.000 2.329 39 L HA 0.658 4.998 4.340 0.000 0.000 0.279 39 L C -0.878 175.946 176.870 -0.078 0.000 1.014 39 L CA -0.930 53.938 54.840 0.047 0.000 0.814 39 L CB 1.070 43.159 42.059 0.050 0.000 1.257 39 L HN 0.170 nan 8.230 nan 0.000 0.424 40 F N 0.995 121.136 119.950 0.318 0.000 2.551 40 F HA 0.366 4.893 4.527 0.001 0.000 0.316 40 F C 0.346 176.345 175.800 0.333 0.000 1.089 40 F CA -1.054 57.184 58.000 0.396 0.000 0.915 40 F CB 1.562 40.772 39.000 0.350 0.000 1.186 40 F HN 0.503 nan 8.300 nan 0.000 0.456 41 N N 1.241 120.135 118.700 0.323 0.000 2.366 41 N HA 0.411 5.151 4.740 0.000 0.000 0.277 41 N C 0.885 176.417 175.510 0.037 0.000 1.275 41 N CA -0.087 52.926 53.050 -0.061 0.000 0.964 41 N CB 0.069 38.104 38.487 -0.754 0.000 1.167 41 N HN 0.620 nan 8.380 nan 0.000 0.568 42 A N -0.073 122.726 122.820 -0.035 0.000 1.948 42 A HA -0.210 4.110 4.320 0.000 0.000 0.220 42 A C 1.851 179.431 177.584 -0.007 0.000 1.177 42 A CA 1.729 53.761 52.037 -0.007 0.000 0.636 42 A CB -0.835 18.144 19.000 -0.035 0.000 0.815 42 A HN 0.746 nan 8.150 nan 0.000 0.449 43 K N -1.744 118.629 120.400 -0.046 0.000 2.362 43 K HA 0.125 4.445 4.320 0.000 0.000 0.200 43 K C 1.220 177.845 176.600 0.043 0.000 1.046 43 K CA 0.755 57.027 56.287 -0.025 0.000 0.952 43 K CB -0.188 32.270 32.500 -0.071 0.000 0.753 43 K HN 0.785 nan 8.250 nan 0.000 0.466 44 G N 0.483 109.353 108.800 0.116 0.000 2.175 44 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 44 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 44 G C -0.271 174.850 174.900 0.367 0.000 0.982 44 G CA -0.109 45.125 45.100 0.222 0.000 0.641 44 G HN 0.338 nan 8.290 nan 0.000 0.527 45 Q N -0.519 119.452 119.800 0.285 0.000 2.354 45 Q HA 0.605 4.945 4.340 0.000 0.000 0.244 45 Q C 0.153 176.446 176.000 0.488 0.000 0.969 45 Q CA -0.607 55.411 55.803 0.359 0.000 0.885 45 Q CB 1.563 30.487 28.738 0.310 0.000 1.241 45 Q HN 0.369 nan 8.270 nan 0.000 0.461 46 L N 2.778 124.171 121.223 0.283 0.000 2.305 46 L HA 0.273 4.614 4.340 0.000 0.000 0.281 46 L C -1.217 175.633 176.870 -0.032 0.000 1.085 46 L CA -0.401 54.365 54.840 -0.124 0.000 0.813 46 L CB 0.763 42.716 42.059 -0.178 0.000 1.157 46 L HN 0.505 nan 8.230 nan 0.000 0.436 47 L N 6.677 127.715 121.223 -0.308 0.000 2.283 47 L HA 0.430 4.770 4.340 0.000 0.000 0.287 47 L C -0.652 175.983 176.870 -0.391 0.000 1.073 47 L CA 0.292 54.731 54.840 -0.668 0.000 0.822 47 L CB 0.775 42.253 42.059 -0.967 0.000 1.186 47 L HN 0.450 nan 8.230 nan 0.000 0.436 48 V N 4.169 123.937 119.914 -0.242 0.000 2.612 48 V HA 0.716 4.836 4.120 0.000 0.000 0.301 48 V C 0.362 176.509 176.094 0.087 0.000 1.046 48 V CA -0.200 62.049 62.300 -0.085 0.000 0.946 48 V CB 1.864 33.685 31.823 -0.003 0.000 1.003 48 V HN 0.924 nan 8.190 nan 0.000 0.459 49 T N 1.731 116.343 114.554 0.097 0.000 2.906 49 T HA 0.672 5.022 4.350 0.000 0.000 0.295 49 T C -0.718 173.874 174.700 -0.179 0.000 1.075 49 T CA -0.948 61.160 62.100 0.012 0.000 1.005 49 T CB 1.996 70.795 68.868 -0.115 0.000 1.136 49 T HN 0.610 nan 8.240 nan 0.000 0.498 50 R N 0.873 121.018 120.500 -0.592 0.000 2.343 50 R HA 0.467 4.807 4.340 0.000 0.000 0.320 50 R C -0.143 175.894 176.300 -0.438 0.000 0.956 50 R CA -0.745 54.801 56.100 -0.922 0.000 0.836 50 R CB 0.791 30.075 30.300 -1.694 0.000 1.151 50 R HN 0.637 nan 8.270 nan 0.000 0.450 51 R N 2.337 122.675 120.500 -0.270 0.000 2.585 51 R HA 0.087 4.427 4.340 0.000 0.000 0.275 51 R C 0.157 176.382 176.300 -0.126 0.000 1.018 51 R CA 0.277 56.306 56.100 -0.118 0.000 1.072 51 R CB 0.610 30.919 30.300 0.015 0.000 0.953 51 R HN 0.645 nan 8.270 nan 0.000 0.419 52 A N 3.094 125.864 122.820 -0.083 0.000 2.448 52 A HA 0.042 4.362 4.320 0.000 0.000 0.239 52 A C 1.254 178.814 177.584 -0.040 0.000 1.080 52 A CA -0.279 51.716 52.037 -0.071 0.000 0.779 52 A CB 0.170 19.142 19.000 -0.048 0.000 1.026 52 A HN 0.851 nan 8.150 nan 0.000 0.499 53 L N 1.123 122.323 121.223 -0.039 0.000 2.456 53 L HA -0.108 4.232 4.340 0.000 0.000 0.224 53 L C 2.068 178.938 176.870 0.000 0.000 1.148 53 L CA 1.358 56.185 54.840 -0.020 0.000 0.825 53 L CB -0.332 41.714 42.059 -0.022 0.000 0.937 53 L HN 0.860 nan 8.230 nan 0.000 0.450 54 S N -2.727 112.977 115.700 0.007 0.000 2.556 54 S HA 0.122 4.593 4.470 0.000 0.000 0.216 54 S C 0.754 175.380 174.600 0.043 0.000 0.970 54 S CA -0.470 57.745 58.200 0.026 0.000 0.912 54 S CB 0.011 63.226 63.200 0.025 0.000 0.790 54 S HN 0.051 nan 8.310 nan 0.000 0.504 55 K N 2.508 122.931 120.400 0.039 0.000 2.448 55 K HA 0.137 4.457 4.320 0.000 0.000 0.278 55 K C 0.942 177.570 176.600 0.046 0.000 1.009 55 K CA 0.037 56.356 56.287 0.054 0.000 0.995 55 K CB 0.773 33.314 32.500 0.069 0.000 0.917 55 K HN 0.300 nan 8.250 nan 0.000 0.481 56 K N 1.078 121.496 120.400 0.029 0.000 2.211 56 K HA -0.050 4.270 4.320 0.000 0.000 0.203 56 K C 0.150 176.723 176.600 -0.044 0.000 1.050 56 K CA 0.941 57.215 56.287 -0.021 0.000 0.945 56 K CB 0.289 32.719 32.500 -0.117 0.000 0.732 56 K HN 0.605 nan 8.250 nan 0.000 0.451 57 A N 0.053 122.886 122.820 0.021 0.000 2.355 57 A HA 0.359 4.679 4.320 0.000 0.000 0.317 57 A C -0.973 176.810 177.584 0.331 0.000 1.094 57 A CA -0.614 51.464 52.037 0.069 0.000 0.764 57 A CB 0.311 19.427 19.000 0.194 0.000 1.230 57 A HN 0.432 nan 8.150 nan 0.000 0.448 58 W N 0.928 122.307 121.300 0.132 0.000 6.905 58 W HA -0.123 4.537 4.660 0.000 0.000 0.419 58 W C -2.276 174.283 176.519 0.068 0.000 1.653 58 W CA 0.395 57.823 57.345 0.138 0.000 1.131 58 W CB -1.954 27.663 29.460 0.262 0.000 2.876 58 W HN 0.523 nan 8.180 nan 0.000 1.563 59 P HA 0.257 nan 4.420 nan 0.000 0.275 59 P C 0.966 178.289 177.300 0.039 0.000 1.228 59 P CA 1.441 64.584 63.100 0.072 0.000 0.786 59 P CB 0.972 32.688 31.700 0.026 0.000 0.927 60 G N 0.827 109.611 108.800 -0.027 0.000 2.153 60 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 60 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 60 G C -0.111 174.711 174.900 -0.130 0.000 0.994 60 G CA -0.041 45.002 45.100 -0.096 0.000 0.698 60 G HN 0.530 nan 8.290 nan 0.000 0.521 61 V N -0.251 119.609 119.914 -0.089 0.000 2.483 61 V HA 0.654 4.774 4.120 0.000 0.000 0.295 61 V C 0.350 176.341 176.094 -0.173 0.000 1.035 61 V CA -0.963 61.305 62.300 -0.053 0.000 0.896 61 V CB 1.337 33.226 31.823 0.109 0.000 0.986 61 V HN 0.302 nan 8.190 nan 0.000 0.447 62 W N 2.869 124.111 121.300 -0.098 0.000 2.272 62 W HA 0.573 5.232 4.660 -0.001 0.000 0.318 62 W C 0.684 177.134 176.519 -0.116 0.000 1.255 62 W CA 0.518 57.808 57.345 -0.092 0.000 1.200 62 W CB 1.314 30.717 29.460 -0.094 0.000 1.170 62 W HN 0.655 nan 8.180 nan 0.000 0.549 63 T N 1.499 116.113 114.554 0.100 0.000 2.645 63 T HA 0.281 4.631 4.350 0.000 0.000 0.300 63 T C -0.396 174.141 174.700 -0.272 0.000 1.210 63 T CA -0.874 61.111 62.100 -0.191 0.000 1.034 63 T CB 0.300 68.998 68.868 -0.284 0.000 1.537 63 T HN 0.496 nan 8.240 nan 0.000 0.492 64 N N 0.323 118.704 118.700 -0.532 0.000 2.322 64 N HA 0.315 5.055 4.740 0.000 0.000 0.270 64 N C 1.250 176.449 175.510 -0.518 0.000 1.286 64 N CA 0.035 52.574 53.050 -0.852 0.000 0.948 64 N CB 0.252 37.636 38.487 -1.838 0.000 1.164 64 N HN 0.362 nan 8.380 nan 0.000 0.551 65 S N -1.257 114.120 115.700 -0.538 0.000 2.353 65 S HA -0.077 4.393 4.470 0.000 0.000 0.222 65 S C 0.647 175.123 174.600 -0.206 0.000 1.035 65 S CA 0.909 58.919 58.200 -0.317 0.000 1.025 65 S CB -0.241 62.803 63.200 -0.260 0.000 0.902 65 S HN 0.497 nan 8.310 nan 0.000 0.440 66 V N 0.099 119.911 119.914 -0.171 0.000 2.891 66 V HA 0.518 4.638 4.120 0.000 0.000 0.304 66 V C -1.689 174.298 176.094 -0.178 0.000 1.171 66 V CA -0.900 61.341 62.300 -0.098 0.000 0.943 66 V CB 1.498 33.336 31.823 0.025 0.000 1.037 66 V HN 0.442 nan 8.190 nan 0.000 0.427 67 C N 4.333 123.441 119.300 -0.319 0.000 2.779 67 C HA 1.086 5.547 4.460 0.000 0.000 0.314 67 C C 0.632 175.088 174.990 -0.890 0.000 1.231 67 C CA 0.226 58.837 59.018 -0.679 0.000 1.652 67 C CB 1.097 28.459 27.740 -0.629 0.000 2.198 67 C HN 1.411 nan 8.230 nan 0.000 0.483 68 G N 0.080 107.981 108.800 -1.499 0.000 2.489 68 G HA2 0.582 4.542 3.960 0.000 0.000 0.305 68 G HA3 0.582 4.542 3.960 0.000 0.000 0.305 68 G C -2.283 172.228 174.900 -0.648 0.000 1.311 68 G CA -0.482 44.086 45.100 -0.887 0.000 0.813 68 G HN 0.728 nan 8.290 nan 0.000 0.480 69 H N 0.651 119.758 119.070 0.063 0.000 2.800 69 H HA 0.512 5.068 4.556 0.000 0.000 0.322 69 H C -2.403 173.039 175.328 0.191 0.000 0.979 69 H CA -1.161 54.977 56.048 0.151 0.000 1.277 69 H CB 1.959 31.777 29.762 0.093 0.000 1.484 69 H HN 0.247 nan 8.280 nan 0.000 0.512 70 P HA 0.012 nan 4.420 nan 0.000 0.269 70 P C -0.327 177.029 177.300 0.093 0.000 1.215 70 P CA -0.340 62.859 63.100 0.164 0.000 0.780 70 P CB 0.899 32.680 31.700 0.135 0.000 0.898 71 Q N 0.832 120.640 119.800 0.014 0.000 2.240 71 Q HA 0.359 4.699 4.340 0.000 0.000 0.260 71 Q C -0.288 175.790 176.000 0.129 0.000 1.018 71 Q CA -1.234 54.547 55.803 -0.038 0.000 0.898 71 Q CB 0.380 29.007 28.738 -0.185 0.000 1.301 71 Q HN 0.253 nan 8.270 nan 0.000 0.469 72 L N 1.297 122.718 121.223 0.330 0.000 2.615 72 L HA 0.018 4.358 4.340 0.000 0.000 0.284 72 L C 1.434 178.368 176.870 0.107 0.000 1.237 72 L CA 2.424 57.387 54.840 0.205 0.000 0.905 72 L CB -0.834 41.337 42.059 0.187 0.000 1.149 72 L HN 0.993 nan 8.230 nan 0.000 0.499 73 G N 2.622 111.462 108.800 0.067 0.000 2.184 73 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 73 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 73 G C 0.461 175.376 174.900 0.025 0.000 0.975 73 G CA 0.468 45.592 45.100 0.040 0.000 0.642 73 G HN 0.629 nan 8.290 nan 0.000 0.536 74 E N 1.190 121.405 120.200 0.026 0.000 2.249 74 E HA 0.545 4.895 4.350 0.000 0.000 0.280 74 E C 1.000 177.593 176.600 -0.012 0.000 1.016 74 E CA 0.070 56.467 56.400 -0.004 0.000 0.830 74 E CB 0.676 30.367 29.700 -0.015 0.000 1.081 74 E HN 0.458 nan 8.360 nan 0.000 0.395 75 S N 2.741 118.418 115.700 -0.038 0.000 2.593 75 S HA 0.074 4.544 4.470 0.000 0.000 0.269 75 S C 0.717 175.251 174.600 -0.110 0.000 1.334 75 S CA -0.183 57.988 58.200 -0.049 0.000 1.015 75 S CB 0.951 64.119 63.200 -0.053 0.000 0.912 75 S HN 0.683 nan 8.310 nan 0.000 0.541 76 N N 0.968 119.608 118.700 -0.101 0.000 2.223 76 N HA -0.117 4.623 4.740 0.000 0.000 0.185 76 N C 1.366 176.553 175.510 -0.538 0.000 1.016 76 N CA 1.428 54.354 53.050 -0.206 0.000 0.863 76 N CB -0.174 38.318 38.487 0.008 0.000 0.983 76 N HN 0.678 nan 8.380 nan 0.000 0.429 77 E N 0.779 120.709 120.200 -0.450 0.000 2.072 77 E HA -0.115 4.235 4.350 0.000 0.000 0.191 77 E C 1.211 177.566 176.600 -0.408 0.000 0.985 77 E CA 0.865 56.946 56.400 -0.531 0.000 0.801 77 E CB -0.075 29.443 29.700 -0.304 0.000 0.750 77 E HN 0.278 nan 8.360 nan 0.000 0.452 78 D N 0.154 120.390 120.400 -0.273 0.000 2.178 78 D HA -0.088 4.553 4.640 0.000 0.000 0.201 78 D C 1.778 177.920 176.300 -0.262 0.000 0.980 78 D CA 1.290 55.166 54.000 -0.206 0.000 0.842 78 D CB -0.218 40.508 40.800 -0.123 0.000 0.948 78 D HN 0.198 nan 8.370 nan 0.000 0.472 79 A N 0.580 123.182 122.820 -0.363 0.000 1.902 79 A HA -0.133 4.187 4.320 0.000 0.000 0.217 79 A C 2.536 179.679 177.584 -0.736 0.000 1.181 79 A CA 1.132 52.915 52.037 -0.423 0.000 0.623 79 A CB -0.752 18.015 19.000 -0.387 0.000 0.818 79 A HN 0.132 nan 8.150 nan 0.000 0.443 80 V N 0.278 119.515 119.914 -1.129 0.000 2.255 80 V HA -0.316 3.804 4.120 0.000 0.000 0.247 80 V C 2.441 178.350 176.094 -0.308 0.000 1.051 80 V CA 2.260 64.018 62.300 -0.904 0.000 1.018 80 V CB -0.724 30.653 31.823 -0.744 0.000 0.641 80 V HN 0.584 nan 8.190 nan 0.000 0.445 81 I N -0.387 120.028 120.570 -0.258 0.000 2.179 81 I HA -0.278 3.892 4.170 0.000 0.000 0.242 81 I C 2.754 178.838 176.117 -0.054 0.000 1.088 81 I CA 2.021 63.252 61.300 -0.115 0.000 1.357 81 I CB -0.428 37.509 38.000 -0.105 0.000 1.051 81 I HN 0.248 nan 8.210 nan 0.000 0.409 82 R N 0.756 121.214 120.500 -0.070 0.000 2.073 82 R HA -0.154 4.186 4.340 0.000 0.000 0.234 82 R C 2.414 178.762 176.300 0.079 0.000 1.134 82 R CA 1.321 57.419 56.100 -0.003 0.000 0.952 82 R CB -0.046 30.238 30.300 -0.026 0.000 0.850 82 R HN 0.134 nan 8.270 nan 0.000 0.433 83 R N 0.150 120.727 120.500 0.127 0.000 2.148 83 R HA -0.028 4.312 4.340 0.000 0.000 0.223 83 R C 2.258 178.666 176.300 0.180 0.000 1.088 83 R CA 0.883 57.128 56.100 0.242 0.000 0.985 83 R CB -1.084 29.456 30.300 0.400 0.000 0.880 83 R HN 0.362 nan 8.270 nan 0.000 0.451 84 C N 0.180 119.551 119.300 0.117 0.000 2.429 84 C HA -0.058 4.402 4.460 0.000 0.000 0.277 84 C C 2.700 177.719 174.990 0.048 0.000 1.262 84 C CA 0.632 59.689 59.018 0.066 0.000 1.733 84 C CB -0.683 27.084 27.740 0.046 0.000 2.010 84 C HN 0.466 nan 8.230 nan 0.000 0.483 85 R N -0.976 119.563 120.500 0.064 0.000 2.075 85 R HA -0.137 4.203 4.340 0.000 0.000 0.232 85 R C 2.218 178.569 176.300 0.086 0.000 1.126 85 R CA 1.732 57.869 56.100 0.061 0.000 0.963 85 R CB -0.499 29.839 30.300 0.064 0.000 0.858 85 R HN 0.670 nan 8.270 nan 0.000 0.435 86 Y N 1.648 121.950 120.300 0.004 0.000 2.220 86 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 86 Y C 1.638 177.534 175.900 -0.007 0.000 1.129 86 Y CA 1.471 59.573 58.100 0.003 0.000 1.161 86 Y CB 0.149 38.617 38.460 0.014 0.000 0.997 86 Y HN 0.017 nan 8.280 nan 0.000 0.522 87 E N -0.629 119.513 120.200 -0.097 0.000 2.190 87 E HA 0.032 4.382 4.350 0.000 0.000 0.191 87 E C 1.563 178.052 176.600 -0.186 0.000 0.978 87 E CA 1.035 57.309 56.400 -0.211 0.000 0.839 87 E CB 0.196 29.859 29.700 -0.062 0.000 0.787 87 E HN 0.446 nan 8.360 nan 0.000 0.473 88 L N -1.388 119.761 121.223 -0.123 0.000 2.878 88 L HA 0.320 4.660 4.340 0.000 0.000 0.253 88 L C 1.186 177.996 176.870 -0.101 0.000 1.135 88 L CA 0.234 54.990 54.840 -0.139 0.000 0.943 88 L CB 0.872 42.854 42.059 -0.127 0.000 1.307 88 L HN 0.230 nan 8.230 nan 0.000 0.545 89 G N 1.408 110.170 108.800 -0.063 0.000 2.153 89 G HA2 -0.261 3.700 3.960 0.000 0.000 0.252 89 G HA3 -0.261 3.700 3.960 0.000 0.000 0.252 89 G C -0.034 174.863 174.900 -0.004 0.000 0.994 89 G CA 0.448 45.529 45.100 -0.032 0.000 0.698 89 G HN 0.161 nan 8.290 nan 0.000 0.521 90 V N 0.421 120.338 119.914 0.004 0.000 2.483 90 V HA 0.657 4.777 4.120 0.000 0.000 0.295 90 V C -0.022 176.095 176.094 0.040 0.000 1.035 90 V CA -1.035 61.283 62.300 0.030 0.000 0.896 90 V CB 1.708 33.557 31.823 0.044 0.000 0.986 90 V HN 0.266 nan 8.190 nan 0.000 0.447 91 E N 5.626 125.853 120.200 0.046 0.000 2.343 91 E HA 0.479 4.829 4.350 0.000 0.000 0.269 91 E C -0.305 176.334 176.600 0.064 0.000 1.047 91 E CA -0.044 56.383 56.400 0.045 0.000 0.874 91 E CB 1.829 31.552 29.700 0.039 0.000 1.033 91 E HN 0.734 nan 8.360 nan 0.000 0.409 92 I N -2.627 117.979 120.570 0.059 0.000 3.145 92 I HA 0.527 4.697 4.170 0.000 0.000 0.313 92 I C 0.240 176.404 176.117 0.078 0.000 1.122 92 I CA -1.068 60.283 61.300 0.084 0.000 0.987 92 I CB 2.022 40.073 38.000 0.084 0.000 1.236 92 I HN 0.335 nan 8.210 nan 0.000 0.453 93 T N -0.422 114.200 114.554 0.113 0.000 2.816 93 T HA 0.450 4.800 4.350 0.000 0.000 0.282 93 T C -2.580 172.179 174.700 0.098 0.000 0.993 93 T CA -1.500 60.665 62.100 0.108 0.000 0.994 93 T CB 0.197 69.153 68.868 0.146 0.000 1.025 93 T HN 0.484 nan 8.240 nan 0.000 0.529 94 P HA 0.187 nan 4.420 nan 0.000 0.262 94 P C -2.289 175.076 177.300 0.109 0.000 1.199 94 P CA -0.809 62.331 63.100 0.067 0.000 0.763 94 P CB -0.511 31.226 31.700 0.062 0.000 0.790 95 P HA 0.078 nan 4.420 nan 0.000 0.271 95 P C -0.282 177.170 177.300 0.254 0.000 1.220 95 P CA 0.159 63.334 63.100 0.126 0.000 0.768 95 P CB 0.744 32.410 31.700 -0.058 0.000 0.848 96 E N 1.837 122.225 120.200 0.313 0.000 2.249 96 E HA 0.198 4.548 4.350 0.000 0.000 0.280 96 E C -0.443 176.341 176.600 0.306 0.000 1.016 96 E CA -0.646 55.935 56.400 0.302 0.000 0.830 96 E CB 0.784 30.681 29.700 0.328 0.000 1.081 96 E HN 0.277 nan 8.360 nan 0.000 0.395 97 S N 4.600 120.421 115.700 0.202 0.000 2.465 97 S HA 0.105 4.575 4.470 0.000 0.000 0.280 97 S C 0.996 175.549 174.600 -0.079 0.000 1.232 97 S CA -0.384 57.765 58.200 -0.086 0.000 1.066 97 S CB -0.049 63.129 63.200 -0.037 0.000 0.929 97 S HN 0.569 nan 8.310 nan 0.000 0.494 98 I N 2.629 123.105 120.570 -0.156 0.000 4.187 98 I HA 0.448 4.618 4.170 0.000 0.000 0.326 98 I C -0.464 175.643 176.117 -0.017 0.000 1.302 98 I CA -0.222 61.033 61.300 -0.076 0.000 1.196 98 I CB 0.464 38.404 38.000 -0.100 0.000 1.095 98 I HN 0.588 nan 8.210 nan 0.000 0.411 99 Y N 4.048 124.222 120.300 -0.211 0.000 2.532 99 Y HA 0.449 4.999 4.550 0.000 0.000 0.318 99 Y C -2.699 173.144 175.900 -0.094 0.000 1.138 99 Y CA -3.057 54.967 58.100 -0.126 0.000 1.306 99 Y CB 0.652 39.033 38.460 -0.132 0.000 1.106 99 Y HN -0.052 nan 8.280 nan 0.000 0.588 100 P HA -0.005 nan 4.420 nan 0.000 0.231 100 P C 0.506 177.821 177.300 0.025 0.000 1.168 100 P CA 1.198 64.292 63.100 -0.009 0.000 0.779 100 P CB 0.436 32.144 31.700 0.013 0.000 0.844 101 D N -1.539 118.918 120.400 0.094 0.000 2.368 101 D HA -0.010 4.630 4.640 0.000 0.000 0.218 101 D C 0.218 176.494 176.300 -0.041 0.000 1.112 101 D CA -0.708 53.330 54.000 0.063 0.000 0.834 101 D CB -0.745 40.140 40.800 0.141 0.000 0.953 101 D HN 0.061 nan 8.370 nan 0.000 0.505 102 F N 2.812 122.469 119.950 -0.488 0.000 2.538 102 F HA 0.220 4.747 4.527 0.000 0.000 0.371 102 F C 0.438 176.082 175.800 -0.260 0.000 1.087 102 F CA -0.353 57.239 58.000 -0.680 0.000 1.250 102 F CB 0.552 38.882 39.000 -1.118 0.000 1.110 102 F HN -0.216 nan 8.300 nan 0.000 0.570 103 R N 6.944 126.937 120.500 -0.845 0.000 2.686 103 R HA 0.463 4.803 4.340 0.000 0.000 0.283 103 R C -2.341 173.496 176.300 -0.771 0.000 0.978 103 R CA -0.714 54.993 56.100 -0.654 0.000 0.897 103 R CB 1.674 31.799 30.300 -0.292 0.000 1.192 103 R HN 0.689 nan 8.270 nan 0.000 0.457 104 F N 3.644 123.178 119.950 -0.692 0.000 2.557 104 F HA 0.516 5.043 4.527 -0.000 0.000 0.316 104 F C -1.394 174.295 175.800 -0.185 0.000 1.141 104 F CA -0.731 57.011 58.000 -0.430 0.000 0.922 104 F CB 1.468 40.239 39.000 -0.382 0.000 1.194 104 F HN 0.550 nan 8.300 nan 0.000 0.443 105 R N 4.863 125.002 120.500 -0.602 0.000 2.513 105 R HA 0.911 5.251 4.340 0.000 0.000 0.301 105 R C -1.971 173.935 176.300 -0.657 0.000 0.968 105 R CA -0.586 55.167 56.100 -0.578 0.000 0.872 105 R CB 1.654 31.802 30.300 -0.253 0.000 1.177 105 R HN 0.960 nan 8.270 nan 0.000 0.444 106 A N 2.240 124.722 122.820 -0.564 0.000 2.605 106 A HA 0.511 4.831 4.320 0.000 0.000 0.294 106 A C -1.321 176.373 177.584 0.182 0.000 1.062 106 A CA -0.751 51.193 52.037 -0.155 0.000 0.682 106 A CB 2.021 20.961 19.000 -0.100 0.000 1.278 106 A HN 0.583 nan 8.150 nan 0.000 0.410 107 T N 2.215 116.884 114.554 0.191 0.000 2.795 107 T HA 0.511 4.861 4.350 0.000 0.000 0.282 107 T C -0.177 174.532 174.700 0.015 0.000 0.980 107 T CA -0.322 61.821 62.100 0.072 0.000 1.012 107 T CB 1.033 69.913 68.868 0.020 0.000 0.936 107 T HN 0.794 nan 8.240 nan 0.000 0.457 108 D N 2.973 123.107 120.400 -0.444 0.000 2.423 108 D HA 0.205 4.845 4.640 0.000 0.000 0.255 108 D C -1.825 174.208 176.300 -0.446 0.000 1.174 108 D CA -2.077 51.317 54.000 -1.011 0.000 1.008 108 D CB 0.710 40.389 40.800 -1.869 0.000 1.101 108 D HN 0.099 nan 8.370 nan 0.000 0.516 109 P HA -0.068 nan 4.420 nan 0.000 0.221 109 P C 0.969 178.187 177.300 -0.138 0.000 1.145 109 P CA 1.579 64.585 63.100 -0.157 0.000 0.795 109 P CB 0.094 31.733 31.700 -0.103 0.000 0.775 110 S N -2.761 112.831 115.700 -0.181 0.000 2.557 110 S HA 0.410 4.880 4.470 0.000 0.000 0.223 110 S C 1.443 175.972 174.600 -0.119 0.000 0.969 110 S CA 0.318 58.444 58.200 -0.123 0.000 0.927 110 S CB -0.485 62.650 63.200 -0.109 0.000 0.806 110 S HN 0.244 nan 8.310 nan 0.000 0.489 111 G N 1.088 109.799 108.800 -0.149 0.000 2.179 111 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 111 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 111 G C -0.080 174.749 174.900 -0.120 0.000 0.990 111 G CA -0.111 44.923 45.100 -0.110 0.000 0.646 111 G HN 0.455 nan 8.290 nan 0.000 0.517 112 I N 1.466 121.926 120.570 -0.182 0.000 2.529 112 I HA 0.411 4.582 4.170 0.000 0.000 0.284 112 I C 0.782 176.823 176.117 -0.126 0.000 1.082 112 I CA -0.441 60.770 61.300 -0.148 0.000 1.406 112 I CB 1.285 39.183 38.000 -0.169 0.000 1.405 112 I HN -0.107 nan 8.210 nan 0.000 0.548 113 V N 6.310 126.225 119.914 0.002 0.000 2.513 113 V HA 0.333 4.453 4.120 0.000 0.000 0.299 113 V C 0.221 176.452 176.094 0.228 0.000 1.035 113 V CA -0.763 61.584 62.300 0.079 0.000 0.889 113 V CB 2.088 33.934 31.823 0.039 0.000 0.988 113 V HN 0.620 nan 8.190 nan 0.000 0.440 114 E N 3.315 123.709 120.200 0.322 0.000 2.204 114 E HA 0.439 4.789 4.350 0.000 0.000 0.276 114 E C -0.909 175.717 176.600 0.044 0.000 0.974 114 E CA -0.462 56.150 56.400 0.353 0.000 0.815 114 E CB 1.932 31.960 29.700 0.548 0.000 1.119 114 E HN 0.585 nan 8.360 nan 0.000 0.393 115 N N 2.515 121.214 118.700 -0.001 0.000 2.701 115 N HA 0.129 4.869 4.740 0.000 0.000 0.258 115 N C -1.642 173.673 175.510 -0.326 0.000 1.262 115 N CA -0.049 52.913 53.050 -0.147 0.000 0.780 115 N CB 0.621 39.069 38.487 -0.065 0.000 1.380 115 N HN 0.354 nan 8.380 nan 0.000 0.548 116 E N 0.416 120.456 120.200 -0.266 0.000 2.367 116 E HA 0.427 4.777 4.350 0.000 0.000 0.273 116 E C -0.837 175.638 176.600 -0.208 0.000 0.903 116 E CA -1.080 55.134 56.400 -0.308 0.000 0.764 116 E CB 2.651 32.222 29.700 -0.215 0.000 1.252 116 E HN 0.033 nan 8.360 nan 0.000 0.446 117 V N 1.604 121.422 119.914 -0.160 0.000 2.368 117 V HA 0.120 4.240 4.120 0.000 0.000 0.266 117 V C -0.468 175.591 176.094 -0.058 0.000 1.045 117 V CA -0.380 61.855 62.300 -0.108 0.000 0.899 117 V CB 0.809 32.606 31.823 -0.044 0.000 1.006 117 V HN 0.791 nan 8.190 nan 0.000 0.470 118 C N 9.090 128.353 119.300 -0.062 0.000 3.169 118 C HA 0.438 4.898 4.460 0.000 0.000 0.232 118 C C -2.244 172.833 174.990 0.146 0.000 1.316 118 C CA -2.127 56.926 59.018 0.058 0.000 1.545 118 C CB 0.046 27.832 27.740 0.077 0.000 1.785 118 C HN 0.700 nan 8.230 nan 0.000 0.454 119 P HA 0.068 nan 4.420 nan 0.000 0.264 119 P C -0.428 176.843 177.300 -0.050 0.000 1.183 119 P CA 0.780 63.886 63.100 0.010 0.000 0.763 119 P CB 0.723 32.475 31.700 0.088 0.000 0.807 120 V N 4.296 124.038 119.914 -0.286 0.000 2.483 120 V HA 0.445 4.565 4.120 0.000 0.000 0.295 120 V C 0.175 175.966 176.094 -0.504 0.000 1.035 120 V CA -0.244 61.963 62.300 -0.155 0.000 0.896 120 V CB 0.651 32.453 31.823 -0.035 0.000 0.986 120 V HN 0.358 nan 8.190 nan 0.000 0.447 121 F N 1.592 121.662 119.950 0.200 0.000 2.598 121 F HA 0.886 5.413 4.527 0.000 0.000 0.327 121 F C 0.349 176.221 175.800 0.119 0.000 1.057 121 F CA -0.723 57.357 58.000 0.133 0.000 0.957 121 F CB 2.037 41.102 39.000 0.109 0.000 1.278 121 F HN 0.596 nan 8.300 nan 0.000 0.484 122 A N 0.772 123.684 122.820 0.154 0.000 2.435 122 A HA 0.989 5.310 4.320 0.000 0.000 0.304 122 A C -1.396 176.064 177.584 -0.206 0.000 1.064 122 A CA -0.348 51.602 52.037 -0.146 0.000 0.727 122 A CB 1.498 20.056 19.000 -0.737 0.000 1.284 122 A HN 1.250 nan 8.150 nan 0.000 0.415 123 A N 1.304 124.050 122.820 -0.123 0.000 2.602 123 A HA 0.835 5.155 4.320 0.000 0.000 0.290 123 A C -1.016 176.771 177.584 0.338 0.000 1.114 123 A CA -0.807 51.317 52.037 0.146 0.000 0.683 123 A CB 1.103 20.198 19.000 0.159 0.000 1.281 123 A HN 0.721 nan 8.150 nan 0.000 0.416 124 R N 0.861 121.606 120.500 0.408 0.000 2.428 124 R HA 0.541 4.881 4.340 0.000 0.000 0.294 124 R C -0.164 176.286 176.300 0.250 0.000 1.000 124 R CA -0.055 56.267 56.100 0.369 0.000 0.960 124 R CB 1.363 31.843 30.300 0.299 0.000 1.076 124 R HN 0.932 nan 8.270 nan 0.000 0.475 125 T N -1.844 112.859 114.554 0.248 0.000 2.897 125 T HA 0.175 4.525 4.350 0.000 0.000 0.294 125 T C 1.074 175.848 174.700 0.124 0.000 1.004 125 T CA -0.505 61.707 62.100 0.187 0.000 1.106 125 T CB 1.163 70.177 68.868 0.244 0.000 0.949 125 T HN 0.686 nan 8.240 nan 0.000 0.520 126 T N -1.718 112.892 114.554 0.093 0.000 3.091 126 T HA 0.379 4.729 4.350 0.000 0.000 0.277 126 T C 0.561 175.290 174.700 0.047 0.000 0.996 126 T CA 0.009 62.146 62.100 0.062 0.000 0.897 126 T CB -0.246 68.655 68.868 0.055 0.000 1.109 126 T HN 0.931 nan 8.240 nan 0.000 0.534 127 S N 0.380 116.115 115.700 0.058 0.000 2.661 127 S HA 0.863 5.333 4.470 0.000 0.000 0.285 127 S C -0.016 174.619 174.600 0.059 0.000 1.138 127 S CA -0.642 57.586 58.200 0.047 0.000 0.855 127 S CB 1.304 64.528 63.200 0.041 0.000 1.136 127 S HN 0.611 nan 8.310 nan 0.000 0.484 128 A N 0.804 123.654 122.820 0.050 0.000 2.429 128 A HA 0.552 4.872 4.320 0.000 0.000 0.242 128 A C 0.179 177.804 177.584 0.069 0.000 1.088 128 A CA -0.502 51.575 52.037 0.067 0.000 0.784 128 A CB -0.452 18.580 19.000 0.053 0.000 1.038 128 A HN 0.823 nan 8.150 nan 0.000 0.501 129 L N 0.614 121.883 121.223 0.077 0.000 2.395 129 L HA 0.308 4.648 4.340 0.000 0.000 0.269 129 L C 0.028 176.885 176.870 -0.021 0.000 1.133 129 L CA -0.291 54.548 54.840 -0.003 0.000 0.812 129 L CB 0.658 42.649 42.059 -0.114 0.000 1.125 129 L HN 0.612 nan 8.230 nan 0.000 0.452 130 Q N 3.591 123.360 119.800 -0.051 0.000 2.798 130 Q HA 0.365 4.706 4.340 0.000 0.000 0.250 130 Q C -0.506 175.438 176.000 -0.094 0.000 1.006 130 Q CA -0.620 55.153 55.803 -0.049 0.000 0.759 130 Q CB 1.546 30.267 28.738 -0.029 0.000 1.201 130 Q HN 0.441 nan 8.270 nan 0.000 0.486 131 I N 1.834 122.332 120.570 -0.120 0.000 2.845 131 I HA -0.106 4.064 4.170 0.000 0.000 0.296 131 I C 0.929 176.970 176.117 -0.126 0.000 1.216 131 I CA 0.418 61.629 61.300 -0.149 0.000 1.438 131 I CB 0.067 37.995 38.000 -0.119 0.000 1.342 131 I HN 0.330 nan 8.210 nan 0.000 0.577 132 N N 5.644 124.240 118.700 -0.173 0.000 2.462 132 N HA 0.091 4.831 4.740 0.000 0.000 0.242 132 N C 0.422 175.838 175.510 -0.157 0.000 1.010 132 N CA -0.288 52.639 53.050 -0.206 0.000 0.939 132 N CB 0.679 38.934 38.487 -0.387 0.000 1.127 132 N HN 0.299 nan 8.380 nan 0.000 0.509 133 D N 1.484 121.823 120.400 -0.102 0.000 2.309 133 D HA -0.114 4.526 4.640 0.000 0.000 0.212 133 D C 0.516 176.776 176.300 -0.067 0.000 0.968 133 D CA 0.912 54.870 54.000 -0.070 0.000 0.882 133 D CB 0.305 41.080 40.800 -0.042 0.000 0.918 133 D HN 0.573 nan 8.370 nan 0.000 0.503 134 D N 0.282 120.635 120.400 -0.078 0.000 2.310 134 D HA -0.084 4.556 4.640 0.000 0.000 0.212 134 D C 1.599 177.876 176.300 -0.039 0.000 0.965 134 D CA 0.744 54.718 54.000 -0.043 0.000 0.879 134 D CB 0.311 41.099 40.800 -0.020 0.000 0.921 134 D HN 0.304 nan 8.370 nan 0.000 0.510 135 E N -0.451 119.698 120.200 -0.085 0.000 2.391 135 E HA 0.129 4.479 4.350 0.000 0.000 0.206 135 E C 0.092 176.645 176.600 -0.078 0.000 0.851 135 E CA 0.232 56.593 56.400 -0.064 0.000 1.059 135 E CB 1.805 31.442 29.700 -0.105 0.000 1.065 135 E HN -0.027 nan 8.360 nan 0.000 0.512 136 V N 3.398 123.249 119.914 -0.104 0.000 2.525 136 V HA 0.203 4.323 4.120 0.000 0.000 0.299 136 V C 0.741 176.772 176.094 -0.106 0.000 1.034 136 V CA -0.243 61.986 62.300 -0.118 0.000 0.863 136 V CB 1.573 33.321 31.823 -0.125 0.000 0.999 136 V HN 0.194 nan 8.190 nan 0.000 0.423 137 M N 0.662 120.175 119.600 -0.146 0.000 2.382 137 M HA 0.528 5.008 4.480 0.000 0.000 0.247 137 M C -0.099 176.130 176.300 -0.119 0.000 1.104 137 M CA 0.773 56.000 55.300 -0.122 0.000 1.030 137 M CB 0.609 33.125 32.600 -0.140 0.000 1.424 137 M HN 0.555 nan 8.290 nan 0.000 0.486 138 D N 0.089 120.392 120.400 -0.161 0.000 2.694 138 D HA 0.407 5.048 4.640 0.000 0.000 0.260 138 D C -1.921 174.393 176.300 0.023 0.000 1.250 138 D CA -0.275 53.675 54.000 -0.083 0.000 0.763 138 D CB 1.554 42.265 40.800 -0.149 0.000 1.311 138 D HN 0.296 nan 8.370 nan 0.000 0.420 139 Y N -0.437 119.905 120.300 0.071 0.000 2.725 139 Y HA 0.754 5.304 4.550 0.000 0.000 0.333 139 Y C -1.762 174.218 175.900 0.134 0.000 1.242 139 Y CA -0.821 57.343 58.100 0.107 0.000 1.059 139 Y CB 1.220 39.604 38.460 -0.127 0.000 1.306 139 Y HN 0.324 nan 8.280 nan 0.000 0.454 140 Q N 0.506 120.347 119.800 0.070 0.000 2.386 140 Q HA 0.395 4.735 4.340 0.000 0.000 0.274 140 Q C -2.516 173.426 176.000 -0.096 0.000 1.011 140 Q CA -0.473 55.275 55.803 -0.091 0.000 0.867 140 Q CB 1.878 30.549 28.738 -0.112 0.000 1.409 140 Q HN 0.750 nan 8.270 nan 0.000 0.395 141 W N 2.993 124.358 121.300 0.109 0.000 2.331 141 W HA 0.595 5.256 4.660 0.000 0.000 0.306 141 W C -0.568 175.968 176.519 0.029 0.000 1.162 141 W CA -0.270 57.126 57.345 0.085 0.000 1.232 141 W CB 0.949 30.472 29.460 0.104 0.000 1.235 141 W HN 0.495 nan 8.180 nan 0.000 0.479 142 C N 2.132 121.580 119.300 0.246 0.000 2.971 142 C HA 0.351 4.811 4.460 0.000 0.000 0.310 142 C C -0.336 174.744 174.990 0.150 0.000 1.285 142 C CA -1.048 58.050 59.018 0.132 0.000 1.593 142 C CB 1.676 29.437 27.740 0.035 0.000 2.076 142 C HN 0.434 nan 8.230 nan 0.000 0.472 143 D N 1.385 121.848 120.400 0.105 0.000 2.383 143 D HA 0.171 4.811 4.640 0.000 0.000 0.252 143 D C 0.904 177.250 176.300 0.077 0.000 1.166 143 D CA -0.208 53.853 54.000 0.102 0.000 0.879 143 D CB 0.817 41.659 40.800 0.070 0.000 1.164 143 D HN 0.466 nan 8.370 nan 0.000 0.462 144 L N 3.978 125.275 121.223 0.124 0.000 2.051 144 L HA -0.274 4.066 4.340 0.000 0.000 0.214 144 L C 2.006 178.852 176.870 -0.039 0.000 1.076 144 L CA 2.217 57.115 54.840 0.097 0.000 0.758 144 L CB -0.625 41.552 42.059 0.198 0.000 0.890 144 L HN 0.508 nan 8.230 nan 0.000 0.433 145 A N -0.816 121.959 122.820 -0.074 0.000 1.892 145 A HA -0.271 4.050 4.320 0.000 0.000 0.218 145 A C 2.032 179.403 177.584 -0.354 0.000 1.188 145 A CA 2.066 53.957 52.037 -0.244 0.000 0.631 145 A CB -0.965 17.957 19.000 -0.130 0.000 0.822 145 A HN 0.563 nan 8.150 nan 0.000 0.447 146 D N -0.276 120.064 120.400 -0.101 0.000 2.104 146 D HA -0.124 4.517 4.640 0.000 0.000 0.194 146 D C 2.127 178.389 176.300 -0.063 0.000 0.994 146 D CA 1.598 55.592 54.000 -0.011 0.000 0.830 146 D CB -0.622 40.191 40.800 0.021 0.000 0.959 146 D HN 0.222 nan 8.370 nan 0.000 0.452 147 V N 1.358 121.216 119.914 -0.095 0.000 2.255 147 V HA -0.238 3.882 4.120 0.000 0.000 0.247 147 V C 2.728 178.690 176.094 -0.219 0.000 1.051 147 V CA 1.245 63.459 62.300 -0.144 0.000 1.018 147 V CB -0.566 31.201 31.823 -0.094 0.000 0.641 147 V HN 0.222 nan 8.190 nan 0.000 0.445 148 L N -0.731 120.363 121.223 -0.216 0.000 2.042 148 L HA -0.245 4.095 4.340 0.000 0.000 0.210 148 L C 2.512 179.278 176.870 -0.175 0.000 1.076 148 L CA 2.126 56.827 54.840 -0.233 0.000 0.749 148 L CB -0.914 40.989 42.059 -0.261 0.000 0.893 148 L HN 0.477 nan 8.230 nan 0.000 0.432 149 H N -1.005 118.015 119.070 -0.083 0.000 2.387 149 H HA -0.110 4.446 4.556 0.000 0.000 0.299 149 H C 2.296 177.580 175.328 -0.073 0.000 1.090 149 H CA 0.704 56.713 56.048 -0.064 0.000 1.332 149 H CB -0.103 29.635 29.762 -0.041 0.000 1.386 149 H HN 0.388 nan 8.280 nan 0.000 0.516 150 G N 0.596 109.411 108.800 0.023 0.000 2.402 150 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 150 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 150 G C 1.631 176.527 174.900 -0.006 0.000 1.162 150 G CA 0.635 45.758 45.100 0.039 0.000 0.777 150 G HN 0.296 nan 8.290 nan 0.000 0.539 151 I N 0.738 121.121 120.570 -0.313 0.000 2.361 151 I HA -0.154 4.017 4.170 0.000 0.000 0.251 151 I C 2.363 178.407 176.117 -0.122 0.000 1.133 151 I CA 1.553 62.627 61.300 -0.376 0.000 1.413 151 I CB -0.112 37.598 38.000 -0.484 0.000 1.073 151 I HN 0.183 nan 8.210 nan 0.000 0.424 152 D N 0.551 120.910 120.400 -0.068 0.000 2.123 152 D HA -0.118 4.522 4.640 0.000 0.000 0.200 152 D C 2.162 178.463 176.300 0.002 0.000 0.976 152 D CA 1.335 55.328 54.000 -0.012 0.000 0.831 152 D CB 0.153 40.969 40.800 0.028 0.000 0.974 152 D HN 0.284 nan 8.370 nan 0.000 0.469 153 A N -0.642 122.177 122.820 -0.002 0.000 1.874 153 A HA 0.063 4.383 4.320 0.000 0.000 0.214 153 A C 1.477 179.029 177.584 -0.055 0.000 1.189 153 A CA 1.623 53.659 52.037 -0.001 0.000 0.615 153 A CB -0.323 18.677 19.000 0.001 0.000 0.830 153 A HN 0.354 nan 8.150 nan 0.000 0.443 154 T N -3.429 111.005 114.554 -0.200 0.000 3.504 154 T HA 0.423 4.774 4.350 0.000 0.000 0.286 154 T C -2.138 172.092 174.700 -0.783 0.000 1.530 154 T CA -1.180 60.483 62.100 -0.729 0.000 1.652 154 T CB 1.247 69.496 68.868 -1.032 0.000 0.895 154 T HN 0.172 nan 8.240 nan 0.000 0.674 155 P HA -0.072 nan 4.420 nan 0.000 0.222 155 P C 1.530 178.822 177.300 -0.013 0.000 1.147 155 P CA 0.768 63.843 63.100 -0.042 0.000 0.790 155 P CB -0.232 31.490 31.700 0.037 0.000 0.780 156 W N -0.497 120.878 121.300 0.126 0.000 2.699 156 W HA 0.328 4.988 4.660 -0.000 0.000 0.249 156 W C 1.188 177.708 176.519 0.001 0.000 1.280 156 W CA 0.400 57.789 57.345 0.075 0.000 1.345 156 W CB -1.520 27.974 29.460 0.056 0.000 1.128 156 W HN -0.054 nan 8.180 nan 0.000 0.642 157 A N -0.047 122.549 122.820 -0.372 0.000 2.251 157 A HA 0.309 4.629 4.320 0.000 0.000 0.209 157 A C -0.141 177.030 177.584 -0.687 0.000 1.187 157 A CA 0.271 51.984 52.037 -0.540 0.000 0.823 157 A CB -0.611 17.758 19.000 -1.051 0.000 0.846 157 A HN 0.138 nan 8.150 nan 0.000 0.486 158 F N -1.092 118.804 119.950 -0.089 0.000 2.620 158 F HA 0.454 4.982 4.527 0.001 0.000 0.320 158 F C 0.857 176.503 175.800 -0.257 0.000 1.069 158 F CA -0.790 57.123 58.000 -0.145 0.000 0.953 158 F CB 1.223 40.101 39.000 -0.204 0.000 1.322 158 F HN -0.013 nan 8.300 nan 0.000 0.479 159 S N 1.797 117.294 115.700 -0.338 0.000 2.560 159 S HA 0.142 4.612 4.470 0.000 0.000 0.284 159 S C -1.851 172.317 174.600 -0.720 0.000 1.327 159 S CA -0.835 56.820 58.200 -0.907 0.000 1.055 159 S CB 0.844 62.735 63.200 -2.181 0.000 0.868 159 S HN 0.471 nan 8.310 nan 0.000 0.506 160 P HA -0.051 nan 4.420 nan 0.000 0.220 160 P C 1.216 178.432 177.300 -0.139 0.000 1.148 160 P CA 1.168 64.205 63.100 -0.104 0.000 0.803 160 P CB -0.256 31.572 31.700 0.214 0.000 0.782 161 W N -0.597 120.460 121.300 -0.404 0.000 2.436 161 W HA 0.136 4.796 4.660 0.000 0.000 0.284 161 W C 2.298 178.656 176.519 -0.268 0.000 1.225 161 W CA 0.352 57.416 57.345 -0.467 0.000 1.271 161 W CB -1.580 27.326 29.460 -0.924 0.000 1.114 161 W HN -0.211 nan 8.180 nan 0.000 0.559 162 M N 1.183 120.351 119.600 -0.720 0.000 2.117 162 M HA -0.173 4.307 4.480 0.000 0.000 0.262 162 M C 1.636 177.891 176.300 -0.075 0.000 1.065 162 M CA 2.019 57.118 55.300 -0.336 0.000 1.114 162 M CB -0.363 31.912 32.600 -0.542 0.000 1.361 162 M HN 0.020 nan 8.290 nan 0.000 0.408 163 V N 1.094 120.920 119.914 -0.147 0.000 2.343 163 V HA -0.297 3.823 4.120 0.000 0.000 0.247 163 V C 2.371 178.466 176.094 0.002 0.000 1.051 163 V CA 2.090 64.350 62.300 -0.067 0.000 1.036 163 V CB -0.679 31.125 31.823 -0.032 0.000 0.654 163 V HN 0.559 nan 8.190 nan 0.000 0.451 164 M N -0.753 118.878 119.600 0.053 0.000 2.175 164 M HA -0.194 4.286 4.480 0.000 0.000 0.264 164 M C 2.289 178.616 176.300 0.044 0.000 1.063 164 M CA 1.739 57.118 55.300 0.133 0.000 1.119 164 M CB -0.417 32.392 32.600 0.348 0.000 1.377 164 M HN 0.334 nan 8.290 nan 0.000 0.415 165 Q N 0.087 119.831 119.800 -0.092 0.000 2.083 165 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 165 Q C 2.250 178.166 176.000 -0.139 0.000 0.969 165 Q CA 1.480 57.215 55.803 -0.113 0.000 0.838 165 Q CB -0.277 28.418 28.738 -0.071 0.000 0.900 165 Q HN 0.588 nan 8.270 nan 0.000 0.436 166 A N 0.948 123.704 122.820 -0.107 0.000 2.067 166 A HA -0.114 4.206 4.320 0.000 0.000 0.219 166 A C 2.088 179.567 177.584 -0.175 0.000 1.158 166 A CA 1.574 53.469 52.037 -0.236 0.000 0.661 166 A CB -0.510 18.419 19.000 -0.119 0.000 0.801 166 A HN 0.475 nan 8.150 nan 0.000 0.452 167 T N -2.354 112.141 114.554 -0.099 0.000 3.086 167 T HA 0.067 4.417 4.350 0.000 0.000 0.250 167 T C 0.609 175.250 174.700 -0.098 0.000 1.074 167 T CA -0.039 62.013 62.100 -0.080 0.000 0.988 167 T CB -0.465 68.388 68.868 -0.025 0.000 0.988 167 T HN 0.403 nan 8.240 nan 0.000 0.530 168 N N 1.722 120.332 118.700 -0.150 0.000 2.470 168 N HA 0.097 4.837 4.740 0.000 0.000 0.268 168 N C 1.172 176.518 175.510 -0.273 0.000 1.136 168 N CA -0.214 52.682 53.050 -0.256 0.000 0.961 168 N CB 0.956 39.114 38.487 -0.548 0.000 1.067 168 N HN 0.255 nan 8.380 nan 0.000 0.468 169 R N 3.106 123.479 120.500 -0.211 0.000 2.096 169 R HA -0.201 4.139 4.340 0.000 0.000 0.240 169 R C 0.999 177.181 176.300 -0.197 0.000 1.139 169 R CA 2.107 58.104 56.100 -0.171 0.000 0.952 169 R CB 0.151 30.377 30.300 -0.123 0.000 0.854 169 R HN 0.652 nan 8.270 nan 0.000 0.436 170 E N -0.007 120.050 120.200 -0.238 0.000 2.072 170 E HA -0.108 4.242 4.350 0.000 0.000 0.191 170 E C 1.861 178.323 176.600 -0.231 0.000 0.985 170 E CA 1.291 57.567 56.400 -0.207 0.000 0.801 170 E CB -0.249 29.332 29.700 -0.198 0.000 0.750 170 E HN 0.438 nan 8.360 nan 0.000 0.452 171 A N 1.187 123.805 122.820 -0.335 0.000 1.883 171 A HA -0.238 4.082 4.320 0.000 0.000 0.217 171 A C 2.175 179.580 177.584 -0.299 0.000 1.186 171 A CA 1.852 53.701 52.037 -0.313 0.000 0.624 171 A CB -0.510 18.275 19.000 -0.359 0.000 0.822 171 A HN 0.120 nan 8.150 nan 0.000 0.444 172 R N -0.083 120.244 120.500 -0.288 0.000 2.096 172 R HA -0.153 4.187 4.340 0.000 0.000 0.235 172 R C 2.058 178.250 176.300 -0.179 0.000 1.127 172 R CA 1.805 57.752 56.100 -0.255 0.000 0.968 172 R CB -0.207 29.967 30.300 -0.210 0.000 0.861 172 R HN 0.576 nan 8.270 nan 0.000 0.440 173 K N -0.400 119.912 120.400 -0.148 0.000 2.103 173 K HA -0.161 4.159 4.320 0.000 0.000 0.207 173 K C 2.160 178.709 176.600 -0.086 0.000 1.048 173 K CA 1.573 57.796 56.287 -0.106 0.000 0.930 173 K CB -0.073 32.371 32.500 -0.093 0.000 0.716 173 K HN 0.023 nan 8.250 nan 0.000 0.444 174 R N 0.886 121.333 120.500 -0.089 0.000 2.075 174 R HA -0.001 4.339 4.340 0.000 0.000 0.232 174 R C 2.162 178.472 176.300 0.017 0.000 1.126 174 R CA 1.048 57.140 56.100 -0.014 0.000 0.963 174 R CB -0.560 29.729 30.300 -0.017 0.000 0.858 174 R HN 0.113 nan 8.270 nan 0.000 0.435 175 L N -0.128 121.033 121.223 -0.103 0.000 2.079 175 L HA -0.197 4.143 4.340 0.000 0.000 0.210 175 L C 2.138 178.959 176.870 -0.082 0.000 1.081 175 L CA 1.363 56.160 54.840 -0.071 0.000 0.752 175 L CB -0.485 41.501 42.059 -0.122 0.000 0.896 175 L HN 0.165 nan 8.230 nan 0.000 0.433 176 S N 0.027 115.684 115.700 -0.071 0.000 2.382 176 S HA -0.166 4.304 4.470 0.000 0.000 0.228 176 S C 2.227 176.768 174.600 -0.099 0.000 1.027 176 S CA 1.158 59.318 58.200 -0.066 0.000 0.991 176 S CB -0.323 62.837 63.200 -0.068 0.000 0.823 176 S HN 0.507 nan 8.310 nan 0.000 0.469 177 A N 0.564 123.327 122.820 -0.095 0.000 1.972 177 A HA -0.014 4.307 4.320 0.000 0.000 0.219 177 A C 1.606 179.013 177.584 -0.294 0.000 1.169 177 A CA 1.160 53.099 52.037 -0.164 0.000 0.635 177 A CB -0.728 18.178 19.000 -0.157 0.000 0.810 177 A HN 0.489 nan 8.150 nan 0.000 0.446 178 F N 0.603 120.260 119.950 -0.487 0.000 2.811 178 F HA -0.009 4.518 4.527 0.000 0.000 0.301 178 F C 2.441 177.900 175.800 -0.568 0.000 1.151 178 F CA 1.340 58.920 58.000 -0.699 0.000 1.412 178 F CB -0.169 37.958 39.000 -1.455 0.000 1.113 178 F HN 0.344 nan 8.300 nan 0.000 0.579 179 T N -2.985 111.444 114.554 -0.208 0.000 3.088 179 T HA -0.067 4.283 4.350 0.000 0.000 0.259 179 T C 0.965 175.657 174.700 -0.012 0.000 1.122 179 T CA -0.144 61.956 62.100 0.000 0.000 1.095 179 T CB -0.265 68.634 68.868 0.052 0.000 0.930 179 T HN 0.272 nan 8.240 nan 0.000 0.508 180 Q N 1.135 120.884 119.800 -0.084 0.000 2.330 180 Q HA 0.220 4.560 4.340 0.000 0.000 0.279 180 Q C -0.410 175.563 176.000 -0.046 0.000 1.024 180 Q CA -0.420 55.340 55.803 -0.071 0.000 0.900 180 Q CB 0.460 29.131 28.738 -0.113 0.000 1.221 180 Q HN 0.535 nan 8.270 nan 0.000 0.396 181 L N 4.405 125.611 121.223 -0.028 0.000 2.462 181 L HA 0.116 4.456 4.340 0.000 0.000 0.272 181 L C -0.710 176.140 176.870 -0.033 0.000 1.166 181 L CA 0.925 55.753 54.840 -0.020 0.000 0.880 181 L CB 0.248 42.297 42.059 -0.017 0.000 1.142 181 L HN 0.600 nan 8.230 nan 0.000 0.473 182 K N 4.827 125.211 120.400 -0.028 0.000 2.615 182 K HA 0.428 4.748 4.320 0.000 0.000 0.249 182 K C -0.971 175.617 176.600 -0.021 0.000 0.977 182 K CA -0.553 55.714 56.287 -0.034 0.000 0.833 182 K CB 1.163 33.632 32.500 -0.052 0.000 1.208 182 K HN 0.501 nan 8.250 nan 0.000 0.443 183 L N 0.000 121.210 121.223 -0.021 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 183 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502