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 1qyo_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLGGGVQCF SRYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH GMDELY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 2 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 3 K N 0.094 120.472 120.400 -0.036 0.000 2.167 3 K HA 0.114 4.437 4.320 0.005 0.000 0.203 3 K C 1.921 178.512 176.600 -0.015 0.000 1.052 3 K CA 1.381 57.651 56.287 -0.029 0.000 0.956 3 K CB -1.054 31.427 32.500 -0.032 0.000 0.735 3 K HN 0.738 nan 8.250 nan 0.000 0.451 4 G N 1.661 110.460 108.800 -0.001 0.000 2.443 4 G HA2 -0.271 3.692 3.960 0.005 0.000 0.219 4 G HA3 -0.271 3.692 3.960 0.005 0.000 0.219 4 G C 1.171 176.173 174.900 0.170 0.000 1.131 4 G CA 0.933 46.072 45.100 0.065 0.000 0.775 4 G HN 0.657 nan 8.290 nan 0.000 0.547 5 E N 0.708 120.962 120.200 0.089 0.000 2.268 5 E HA -0.084 4.269 4.350 0.005 0.000 0.195 5 E C 1.804 178.504 176.600 0.167 0.000 0.995 5 E CA 1.039 57.515 56.400 0.128 0.000 0.836 5 E CB -0.309 29.389 29.700 -0.002 0.000 0.763 5 E HN 0.531 nan 8.360 nan 0.000 0.491 6 E N 0.828 121.073 120.200 0.076 0.000 2.268 6 E HA -0.084 4.270 4.350 0.005 0.000 0.195 6 E C 1.770 178.361 176.600 -0.015 0.000 0.995 6 E CA 0.742 57.155 56.400 0.022 0.000 0.836 6 E CB -0.061 29.626 29.700 -0.022 0.000 0.763 6 E HN 0.397 nan 8.360 nan 0.000 0.491 7 L N -0.451 120.743 121.223 -0.048 0.000 2.599 7 L HA 0.037 4.380 4.340 0.005 0.000 0.230 7 L C 0.803 177.443 176.870 -0.384 0.000 1.141 7 L CA 0.320 54.975 54.840 -0.308 0.000 0.877 7 L CB 0.137 41.833 42.059 -0.606 0.000 1.009 7 L HN 0.090 nan 8.230 nan 0.000 0.447 8 F N -1.523 118.447 119.950 0.035 0.000 2.683 8 F HA 0.066 4.596 4.527 0.005 0.000 0.306 8 F C 2.178 178.015 175.800 0.062 0.000 1.102 8 F CA 0.065 58.111 58.000 0.076 0.000 1.244 8 F CB -0.136 38.867 39.000 0.006 0.000 1.029 8 F HN -0.016 nan 8.300 nan 0.000 0.545 9 T N -2.599 112.042 114.554 0.144 0.000 3.007 9 T HA 0.224 4.577 4.350 0.005 0.000 0.270 9 T C 1.194 175.941 174.700 0.078 0.000 1.107 9 T CA 0.896 63.047 62.100 0.085 0.000 1.118 9 T CB -0.181 68.713 68.868 0.042 0.000 0.889 9 T HN 0.223 nan 8.240 nan 0.000 0.506 10 G N 0.299 109.158 108.800 0.098 0.000 3.251 10 G HA2 0.556 4.519 3.960 0.005 0.000 0.248 10 G HA3 0.556 4.519 3.960 0.005 0.000 0.248 10 G C -1.217 173.771 174.900 0.147 0.000 1.320 10 G CA -0.751 44.411 45.100 0.103 0.000 0.982 10 G HN 0.187 nan 8.290 nan 0.000 0.575 11 V N 0.558 120.544 119.914 0.120 0.000 2.470 11 V HA 0.363 4.486 4.120 0.005 0.000 0.276 11 V C -0.111 176.043 176.094 0.100 0.000 1.040 11 V CA -0.229 62.136 62.300 0.108 0.000 1.008 11 V CB 0.850 32.713 31.823 0.067 0.000 0.990 11 V HN 0.373 nan 8.190 nan 0.000 0.477 12 V N 8.260 128.255 119.914 0.136 0.000 2.448 12 V HA 0.405 4.528 4.120 0.005 0.000 0.295 12 V C -2.119 174.002 176.094 0.046 0.000 1.025 12 V CA -1.858 60.536 62.300 0.156 0.000 0.859 12 V CB 2.098 34.133 31.823 0.353 0.000 0.988 12 V HN 0.725 nan 8.190 nan 0.000 0.431 13 P HA 0.371 nan 4.420 nan 0.000 0.271 13 P C -0.873 176.405 177.300 -0.037 0.000 1.216 13 P CA 0.051 63.135 63.100 -0.027 0.000 0.776 13 P CB 1.197 32.893 31.700 -0.008 0.000 0.881 14 I N 2.731 123.245 120.570 -0.092 0.000 2.569 14 I HA 0.426 4.599 4.170 0.005 0.000 0.296 14 I C -0.016 176.064 176.117 -0.062 0.000 1.028 14 I CA -0.995 60.258 61.300 -0.078 0.000 1.082 14 I CB 1.954 39.871 38.000 -0.139 0.000 1.264 14 I HN 0.088 nan 8.210 nan 0.000 0.429 15 L N 6.046 127.254 121.223 -0.026 0.000 2.381 15 L HA 0.637 4.980 4.340 0.005 0.000 0.274 15 L C -1.072 175.821 176.870 0.038 0.000 0.988 15 L CA -0.835 54.001 54.840 -0.005 0.000 0.824 15 L CB 2.209 44.267 42.059 -0.003 0.000 1.263 15 L HN 0.251 nan 8.230 nan 0.000 0.410 16 V N 2.384 122.350 119.914 0.086 0.000 2.540 16 V HA 0.525 4.648 4.120 0.005 0.000 0.302 16 V C -0.583 175.604 176.094 0.155 0.000 1.035 16 V CA -0.646 61.751 62.300 0.162 0.000 0.873 16 V CB 2.097 34.132 31.823 0.353 0.000 0.992 16 V HN 0.604 nan 8.190 nan 0.000 0.428 17 E N 4.271 124.537 120.200 0.109 0.000 2.244 17 E HA 0.510 4.863 4.350 0.005 0.000 0.260 17 E C -1.324 175.307 176.600 0.050 0.000 0.884 17 E CA -0.406 56.043 56.400 0.082 0.000 0.777 17 E CB 2.995 32.723 29.700 0.047 0.000 1.197 17 E HN 0.627 nan 8.360 nan 0.000 0.416 18 L N 2.336 123.582 121.223 0.040 0.000 2.346 18 L HA 0.508 4.851 4.340 0.005 0.000 0.276 18 L C -0.835 175.963 176.870 -0.121 0.000 1.006 18 L CA -0.462 54.356 54.840 -0.037 0.000 0.817 18 L CB 1.497 43.538 42.059 -0.030 0.000 1.272 18 L HN 0.264 nan 8.230 nan 0.000 0.421 19 D N 3.388 123.678 120.400 -0.183 0.000 2.425 19 D HA 0.570 5.213 4.640 0.005 0.000 0.240 19 D C -0.694 175.362 176.300 -0.407 0.000 1.080 19 D CA -0.057 53.795 54.000 -0.245 0.000 0.836 19 D CB 2.118 42.834 40.800 -0.140 0.000 1.125 19 D HN 0.751 nan 8.370 nan 0.000 0.525 20 G N 1.570 109.927 108.800 -0.738 0.000 2.574 20 G HA2 0.464 4.427 3.960 0.005 0.000 0.299 20 G HA3 0.464 4.427 3.960 0.005 0.000 0.299 20 G C -1.478 173.043 174.900 -0.632 0.000 1.298 20 G CA -0.436 44.098 45.100 -0.944 0.000 0.952 20 G HN 0.339 nan 8.290 nan 0.000 0.477 21 D N 0.127 120.379 120.400 -0.247 0.000 2.616 21 D HA 0.384 5.027 4.640 0.005 0.000 0.238 21 D C -1.378 175.011 176.300 0.149 0.000 1.354 21 D CA -0.218 53.796 54.000 0.023 0.000 0.970 21 D CB 2.044 42.844 40.800 -0.001 0.000 1.369 21 D HN 0.175 nan 8.370 nan 0.000 0.585 22 V N 4.709 124.784 119.914 0.268 0.000 2.409 22 V HA 0.295 4.418 4.120 0.005 0.000 0.290 22 V C 0.330 176.556 176.094 0.221 0.000 1.017 22 V CA -0.733 61.701 62.300 0.222 0.000 0.841 22 V CB 1.139 33.008 31.823 0.077 0.000 1.003 22 V HN 0.680 nan 8.190 nan 0.000 0.426 23 N N 4.013 122.841 118.700 0.213 0.000 2.714 23 N HA -0.215 4.528 4.740 0.005 0.000 0.250 23 N C 1.140 176.646 175.510 -0.006 0.000 1.117 23 N CA 1.995 55.133 53.050 0.147 0.000 0.719 23 N CB -1.051 37.557 38.487 0.201 0.000 1.081 23 N HN 1.440 nan 8.380 nan 0.000 0.557 24 G N -2.125 106.675 108.800 0.000 0.000 2.194 24 G HA2 -0.298 3.665 3.960 0.005 0.000 0.236 24 G HA3 -0.298 3.665 3.960 0.005 0.000 0.236 24 G C -0.311 174.525 174.900 -0.106 0.000 0.987 24 G CA 0.205 45.256 45.100 -0.081 0.000 0.635 24 G HN 0.612 nan 8.290 nan 0.000 0.520 25 H N 1.761 120.869 119.070 0.064 0.000 2.934 25 H HA 0.318 4.877 4.556 0.005 0.000 0.273 25 H C 0.400 175.835 175.328 0.177 0.000 1.121 25 H CA 0.218 56.312 56.048 0.077 0.000 1.451 25 H CB 0.519 30.292 29.762 0.019 0.000 1.469 25 H HN 0.320 nan 8.280 nan 0.000 0.476 26 K N 4.343 124.881 120.400 0.229 0.000 2.227 26 K HA 0.295 4.618 4.320 0.005 0.000 0.280 26 K C -0.381 176.374 176.600 0.258 0.000 1.041 26 K CA -0.359 56.031 56.287 0.171 0.000 0.905 26 K CB 0.862 33.398 32.500 0.061 0.000 1.068 26 K HN 0.361 nan 8.250 nan 0.000 0.470 27 F N -1.777 118.159 119.950 -0.024 0.000 2.662 27 F HA 0.628 5.158 4.527 0.006 0.000 0.312 27 F C -0.942 174.839 175.800 -0.032 0.000 1.113 27 F CA -1.032 56.945 58.000 -0.038 0.000 0.951 27 F CB 1.536 40.484 39.000 -0.087 0.000 1.344 27 F HN 0.183 nan 8.300 nan 0.000 0.462 28 S N 0.990 116.746 115.700 0.093 0.000 2.547 28 S HA 0.795 5.268 4.470 0.005 0.000 0.281 28 S C -1.431 173.263 174.600 0.156 0.000 1.118 28 S CA -0.728 57.482 58.200 0.017 0.000 0.947 28 S CB 2.023 65.235 63.200 0.021 0.000 1.053 28 S HN 0.632 nan 8.310 nan 0.000 0.482 29 V N 2.235 122.239 119.914 0.149 0.000 2.588 29 V HA 0.625 4.748 4.120 0.005 0.000 0.304 29 V C -0.437 175.801 176.094 0.241 0.000 1.042 29 V CA -0.555 61.909 62.300 0.273 0.000 0.877 29 V CB 2.081 34.107 31.823 0.339 0.000 0.996 29 V HN 0.860 nan 8.190 nan 0.000 0.425 30 S N 2.451 118.313 115.700 0.269 0.000 2.478 30 S HA 0.813 5.286 4.470 0.005 0.000 0.312 30 S C 0.146 174.890 174.600 0.239 0.000 1.094 30 S CA -0.518 57.805 58.200 0.205 0.000 1.081 30 S CB 1.752 65.028 63.200 0.126 0.000 1.007 30 S HN 1.100 nan 8.310 nan 0.000 0.475 31 G N 1.817 110.742 108.800 0.207 0.000 2.542 31 G HA2 0.696 4.659 3.960 0.005 0.000 0.311 31 G HA3 0.696 4.659 3.960 0.005 0.000 0.311 31 G C -1.364 173.463 174.900 -0.122 0.000 1.298 31 G CA -0.601 44.502 45.100 0.004 0.000 0.973 31 G HN 0.579 nan 8.290 nan 0.000 0.487 32 E N -0.218 119.828 120.200 -0.257 0.000 2.340 32 E HA 0.712 5.065 4.350 0.005 0.000 0.273 32 E C 0.007 176.451 176.600 -0.261 0.000 0.891 32 E CA -0.655 55.628 56.400 -0.194 0.000 0.757 32 E CB 2.750 32.373 29.700 -0.129 0.000 1.231 32 E HN 0.946 nan 8.360 nan 0.000 0.439 33 G N 1.436 110.112 108.800 -0.206 0.000 2.367 33 G HA2 0.249 4.212 3.960 0.005 0.000 0.272 33 G HA3 0.249 4.212 3.960 0.005 0.000 0.272 33 G C -1.661 173.121 174.900 -0.196 0.000 1.271 33 G CA -0.640 44.331 45.100 -0.214 0.000 0.893 33 G HN 0.565 nan 8.290 nan 0.000 0.485 34 E N -1.404 118.658 120.200 -0.231 0.000 2.433 34 E HA 0.666 5.019 4.350 0.005 0.000 0.278 34 E C -0.483 175.878 176.600 -0.398 0.000 0.976 34 E CA -0.964 55.283 56.400 -0.256 0.000 0.793 34 E CB 2.146 31.756 29.700 -0.150 0.000 1.311 34 E HN 1.337 nan 8.360 nan 0.000 0.460 35 G N 0.347 108.822 108.800 -0.542 0.000 2.638 35 G HA2 0.450 4.413 3.960 0.005 0.000 0.302 35 G HA3 0.450 4.413 3.960 0.005 0.000 0.302 35 G C -1.675 173.133 174.900 -0.154 0.000 1.365 35 G CA -0.473 44.178 45.100 -0.749 0.000 0.987 35 G HN 0.409 nan 8.290 nan 0.000 0.495 36 D N 1.563 122.006 120.400 0.072 0.000 2.375 36 D HA 0.452 5.095 4.640 0.005 0.000 0.259 36 D C 1.211 177.685 176.300 0.290 0.000 1.235 36 D CA -0.106 54.044 54.000 0.249 0.000 0.924 36 D CB 1.426 42.398 40.800 0.287 0.000 1.143 36 D HN 0.383 nan 8.370 nan 0.000 0.529 37 A N 2.121 125.182 122.820 0.401 0.000 2.024 37 A HA -0.149 4.175 4.320 0.005 0.000 0.220 37 A C 1.972 179.603 177.584 0.078 0.000 1.164 37 A CA 1.579 53.782 52.037 0.277 0.000 0.643 37 A CB -0.313 18.842 19.000 0.259 0.000 0.806 37 A HN 0.520 nan 8.150 nan 0.000 0.451 38 T N -1.344 113.167 114.554 -0.072 0.000 2.849 38 T HA -0.137 4.216 4.350 0.005 0.000 0.270 38 T C 0.880 175.257 174.700 -0.538 0.000 1.066 38 T CA 1.739 63.611 62.100 -0.381 0.000 1.130 38 T CB -0.366 68.112 68.868 -0.649 0.000 0.864 38 T HN 0.696 nan 8.240 nan 0.000 0.481 39 Y N -0.524 119.863 120.300 0.145 0.000 2.557 39 Y HA 0.472 5.026 4.550 0.005 0.000 0.247 39 Y C 1.667 177.700 175.900 0.223 0.000 1.164 39 Y CA -0.887 57.314 58.100 0.169 0.000 1.218 39 Y CB -0.077 38.496 38.460 0.189 0.000 1.210 39 Y HN 0.178 nan 8.280 nan 0.000 0.529 40 G N 1.479 110.422 108.800 0.238 0.000 2.258 40 G HA2 -0.364 3.599 3.960 0.005 0.000 0.274 40 G HA3 -0.364 3.599 3.960 0.005 0.000 0.274 40 G C 0.218 175.203 174.900 0.142 0.000 1.021 40 G CA 0.539 45.759 45.100 0.200 0.000 0.798 40 G HN 0.373 nan 8.290 nan 0.000 0.507 41 K N -0.216 120.238 120.400 0.090 0.000 2.183 41 K HA 0.691 5.014 4.320 0.005 0.000 0.274 41 K C -0.037 176.414 176.600 -0.247 0.000 1.009 41 K CA -0.798 55.344 56.287 -0.242 0.000 0.888 41 K CB 0.466 32.909 32.500 -0.095 0.000 1.078 41 K HN 0.168 nan 8.250 nan 0.000 0.459 42 L N 3.765 124.765 121.223 -0.372 0.000 2.356 42 L HA 0.382 4.725 4.340 0.005 0.000 0.277 42 L C -0.575 176.113 176.870 -0.303 0.000 0.996 42 L CA -0.748 53.906 54.840 -0.310 0.000 0.822 42 L CB 2.175 44.107 42.059 -0.212 0.000 1.256 42 L HN 0.746 nan 8.230 nan 0.000 0.413 43 T N 1.853 116.246 114.554 -0.269 0.000 2.934 43 T HA 0.737 5.090 4.350 0.005 0.000 0.328 43 T C -0.660 173.893 174.700 -0.245 0.000 1.068 43 T CA -0.556 61.409 62.100 -0.225 0.000 1.018 43 T CB 0.633 69.390 68.868 -0.184 0.000 1.009 43 T HN 0.282 nan 8.240 nan 0.000 0.471 44 L N 2.189 123.252 121.223 -0.267 0.000 2.401 44 L HA 0.656 4.999 4.340 0.005 0.000 0.266 44 L C -0.373 176.161 176.870 -0.559 0.000 0.991 44 L CA -0.993 53.572 54.840 -0.459 0.000 0.818 44 L CB 2.837 44.554 42.059 -0.571 0.000 1.321 44 L HN 0.547 nan 8.230 nan 0.000 0.413 45 K N 2.528 122.546 120.400 -0.635 0.000 2.450 45 K HA 0.588 4.911 4.320 0.005 0.000 0.257 45 K C -1.703 174.557 176.600 -0.566 0.000 0.953 45 K CA -0.402 55.614 56.287 -0.452 0.000 0.844 45 K CB 1.000 33.363 32.500 -0.228 0.000 1.103 45 K HN 0.316 nan 8.250 nan 0.000 0.429 46 F N 4.710 124.608 119.950 -0.086 0.000 2.443 46 F HA 0.515 5.045 4.527 0.005 0.000 0.335 46 F C 0.125 175.902 175.800 -0.037 0.000 1.104 46 F CA -0.892 57.086 58.000 -0.036 0.000 1.013 46 F CB 1.310 40.309 39.000 -0.001 0.000 1.136 46 F HN 0.228 nan 8.300 nan 0.000 0.470 47 I N 2.242 123.000 120.570 0.313 0.000 2.545 47 I HA 0.252 4.425 4.170 0.005 0.000 0.292 47 I C -0.968 175.417 176.117 0.446 0.000 1.040 47 I CA -0.706 60.781 61.300 0.312 0.000 1.068 47 I CB 1.974 40.073 38.000 0.165 0.000 1.251 47 I HN 0.597 nan 8.210 nan 0.000 0.424 48 C N 5.141 124.755 119.300 0.523 0.000 2.322 48 C HA 0.220 4.683 4.460 0.005 0.000 0.343 48 C C 1.827 176.960 174.990 0.238 0.000 1.190 48 C CA -0.099 59.150 59.018 0.385 0.000 1.704 48 C CB -0.899 27.025 27.740 0.306 0.000 2.293 48 C HN 0.982 nan 8.230 nan 0.000 0.523 49 T N 0.878 115.548 114.554 0.192 0.000 3.085 49 T HA -0.098 4.255 4.350 0.005 0.000 0.263 49 T C 1.286 176.048 174.700 0.103 0.000 1.127 49 T CA 1.497 63.675 62.100 0.129 0.000 1.103 49 T CB -0.406 68.525 68.868 0.106 0.000 0.921 49 T HN 0.826 nan 8.240 nan 0.000 0.510 50 T N -2.151 112.472 114.554 0.115 0.000 3.086 50 T HA 0.600 4.953 4.350 0.005 0.000 0.250 50 T C 1.315 176.062 174.700 0.078 0.000 1.074 50 T CA 0.158 62.314 62.100 0.093 0.000 0.988 50 T CB 0.126 69.062 68.868 0.112 0.000 0.988 50 T HN 0.825 nan 8.240 nan 0.000 0.530 51 G N 1.410 110.259 108.800 0.081 0.000 2.178 51 G HA2 0.037 4.000 3.960 0.005 0.000 0.147 51 G HA3 0.037 4.000 3.960 0.005 0.000 0.147 51 G C -1.577 173.353 174.900 0.050 0.000 1.245 51 G CA -0.967 44.168 45.100 0.058 0.000 1.275 51 G HN 0.296 nan 8.290 nan 0.000 0.491 52 K N 0.514 120.916 120.400 0.002 0.000 2.249 52 K HA 0.533 4.856 4.320 0.005 0.000 0.280 52 K C -0.181 176.340 176.600 -0.132 0.000 1.033 52 K CA -0.620 55.639 56.287 -0.046 0.000 0.946 52 K CB 1.786 34.236 32.500 -0.083 0.000 1.005 52 K HN 0.463 nan 8.250 nan 0.000 0.469 53 L N 6.285 127.372 121.223 -0.226 0.000 2.418 53 L HA 0.101 4.444 4.340 0.005 0.000 0.274 53 L C -1.292 175.303 176.870 -0.458 0.000 1.135 53 L CA -0.901 53.639 54.840 -0.501 0.000 0.870 53 L CB 0.676 42.203 42.059 -0.887 0.000 1.154 53 L HN 0.473 nan 8.230 nan 0.000 0.462 54 P HA -0.027 nan 4.420 nan 0.000 0.242 54 P C -0.316 176.642 177.300 -0.571 0.000 1.197 54 P CA 0.551 63.343 63.100 -0.513 0.000 0.765 54 P CB 0.041 31.365 31.700 -0.626 0.000 0.936 55 V N -5.033 114.478 119.914 -0.671 0.000 3.001 55 V HA 0.687 4.810 4.120 0.005 0.000 0.314 55 V C -3.201 172.592 176.094 -0.502 0.000 1.099 55 V CA -3.403 58.492 62.300 -0.675 0.000 0.989 55 V CB 1.484 32.947 31.823 -0.600 0.000 1.040 55 V HN -0.336 nan 8.190 nan 0.000 0.434 56 P HA 0.235 nan 4.420 nan 0.000 0.275 56 P C -0.145 177.107 177.300 -0.079 0.000 1.227 56 P CA 0.134 63.154 63.100 -0.134 0.000 0.781 56 P CB 0.474 32.114 31.700 -0.101 0.000 0.906 57 W N 3.899 125.251 121.300 0.087 0.000 2.321 57 W HA -0.143 4.520 4.660 0.005 0.000 0.306 57 W C -0.700 175.893 176.519 0.123 0.000 1.217 57 W CA 1.385 58.804 57.345 0.124 0.000 1.257 57 W CB -2.332 27.284 29.460 0.260 0.000 1.145 57 W HN 0.563 nan 8.180 nan 0.000 0.509 58 P HA -0.194 nan 4.420 nan 0.000 0.219 58 P C 1.647 179.187 177.300 0.400 0.000 1.146 58 P CA 2.753 66.074 63.100 0.368 0.000 0.808 58 P CB -0.474 31.407 31.700 0.301 0.000 0.779 59 T N -3.635 111.014 114.554 0.158 0.000 3.007 59 T HA -0.042 4.311 4.350 0.005 0.000 0.270 59 T C 1.447 176.464 174.700 0.528 0.000 1.107 59 T CA 0.903 63.198 62.100 0.324 0.000 1.118 59 T CB -0.929 68.051 68.868 0.187 0.000 0.889 59 T HN 0.082 nan 8.240 nan 0.000 0.506 60 L N 0.406 121.835 121.223 0.342 0.000 2.640 60 L HA 0.258 4.601 4.340 0.005 0.000 0.230 60 L C 2.392 179.370 176.870 0.179 0.000 1.123 60 L CA -0.137 54.850 54.840 0.246 0.000 0.900 60 L CB -0.047 42.080 42.059 0.114 0.000 1.146 60 L HN 0.121 nan 8.230 nan 0.000 0.484 61 V N 0.472 120.514 119.914 0.214 0.000 2.287 61 V HA -0.310 3.814 4.120 0.005 0.000 0.248 61 V C 2.768 178.924 176.094 0.103 0.000 1.053 61 V CA 2.718 65.051 62.300 0.054 0.000 1.027 61 V CB -1.015 30.709 31.823 -0.165 0.000 0.646 61 V HN 0.663 nan 8.190 nan 0.000 0.447 62 T N -3.207 111.509 114.554 0.269 0.000 2.915 62 T HA -0.171 4.183 4.350 0.005 0.000 0.269 62 T C 1.683 176.555 174.700 0.287 0.000 1.071 62 T CA 1.859 64.155 62.100 0.326 0.000 1.132 62 T CB -0.486 68.673 68.868 0.486 0.000 0.878 62 T HN 0.476 nan 8.240 nan 0.000 0.479 63 T N 1.669 116.366 114.554 0.238 0.000 2.894 63 T HA 0.307 4.660 4.350 0.005 0.000 0.258 63 T C 1.848 176.603 174.700 0.092 0.000 1.043 63 T CA 0.573 62.776 62.100 0.172 0.000 1.141 63 T CB -0.225 68.728 68.868 0.142 0.000 0.873 63 T HN 0.265 nan 8.240 nan 0.000 0.449 64 L N 0.261 121.478 121.223 -0.010 0.000 2.102 64 L HA 0.192 4.535 4.340 0.005 0.000 0.202 64 L C 2.873 179.774 176.870 0.052 0.000 1.076 64 L CA 1.310 56.057 54.840 -0.155 0.000 0.761 64 L CB -0.569 41.023 42.059 -0.779 0.000 0.921 64 L HN 0.343 nan 8.230 nan 0.000 0.444 65 G N -1.081 107.758 108.800 0.066 0.000 2.490 65 G HA2 -0.043 3.920 3.960 0.005 0.000 0.211 65 G HA3 -0.043 3.920 3.960 0.005 0.000 0.211 65 G C 1.432 176.404 174.900 0.120 0.000 1.159 65 G CA 0.540 45.732 45.100 0.154 0.000 0.819 65 G HN 0.421 nan 8.290 nan 0.000 0.539 66 G N 0.445 109.319 108.800 0.123 0.000 2.956 66 G HA2 0.311 4.274 3.960 0.005 0.000 0.207 66 G HA3 0.311 4.274 3.960 0.005 0.000 0.207 66 G C 1.299 176.297 174.900 0.162 0.000 1.162 66 G CA 0.862 46.043 45.100 0.134 0.000 0.796 66 G HN 0.500 nan 8.290 nan 0.000 0.527 67 G N -0.035 108.868 108.800 0.170 0.000 2.683 67 G HA2 0.167 4.130 3.960 0.005 0.000 0.213 67 G HA3 0.167 4.130 3.960 0.005 0.000 0.213 67 G C 0.906 175.929 174.900 0.206 0.000 1.142 67 G CA 0.958 46.176 45.100 0.197 0.000 0.793 67 G HN 0.713 nan 8.290 nan 0.000 0.534 68 V N -1.862 118.160 119.914 0.180 0.000 2.737 68 V HA 0.383 4.506 4.120 0.005 0.000 0.320 68 V C 0.834 177.008 176.094 0.133 0.000 1.174 68 V CA -0.482 61.949 62.300 0.220 0.000 1.355 68 V CB 0.260 32.285 31.823 0.337 0.000 1.558 68 V HN 0.213 nan 8.190 nan 0.000 0.618 69 Q N 0.456 120.194 119.800 -0.104 0.000 2.541 69 Q HA -0.063 4.280 4.340 0.005 0.000 0.215 69 Q C 1.941 177.559 176.000 -0.636 0.000 0.977 69 Q CA 1.382 56.876 55.803 -0.516 0.000 0.934 69 Q CB -0.145 27.965 28.738 -1.047 0.000 0.988 69 Q HN 1.085 nan 8.270 nan 0.000 0.521 70 C N -1.775 117.317 119.300 -0.346 0.000 2.491 70 C HA 0.065 4.528 4.460 0.005 0.000 0.277 70 C C 1.358 175.872 174.990 -0.793 0.000 1.455 70 C CA -0.412 58.303 59.018 -0.504 0.000 1.758 70 C CB -1.255 26.210 27.740 -0.459 0.000 1.745 70 C HN 0.248 nan 8.230 nan 0.000 0.558 71 F N 1.862 121.719 119.950 -0.156 0.000 2.660 71 F HA 0.265 4.795 4.527 0.005 0.000 0.302 71 F C 1.344 177.122 175.800 -0.037 0.000 1.103 71 F CA -0.158 57.814 58.000 -0.046 0.000 1.340 71 F CB -0.346 38.672 39.000 0.030 0.000 1.048 71 F HN 0.021 nan 8.300 nan 0.000 0.551 72 S N 0.885 116.611 115.700 0.045 0.000 2.564 72 S HA 0.186 4.659 4.470 0.005 0.000 0.278 72 S C 0.448 175.122 174.600 0.123 0.000 1.333 72 S CA -0.620 57.618 58.200 0.064 0.000 1.048 72 S CB 0.763 63.994 63.200 0.052 0.000 0.900 72 S HN 0.260 nan 8.310 nan 0.000 0.505 73 R N 2.120 122.653 120.500 0.056 0.000 2.210 73 R HA 0.181 4.524 4.340 0.005 0.000 0.338 73 R C -1.592 174.689 176.300 -0.032 0.000 1.062 73 R CA -0.169 55.960 56.100 0.049 0.000 0.902 73 R CB 0.114 30.436 30.300 0.036 0.000 1.050 73 R HN 0.581 nan 8.270 nan 0.000 0.461 74 Y N 6.258 126.520 120.300 -0.064 0.000 2.385 74 Y HA 0.299 4.852 4.550 0.005 0.000 0.341 74 Y C -1.770 174.052 175.900 -0.130 0.000 0.965 74 Y CA -2.285 55.756 58.100 -0.099 0.000 1.180 74 Y CB 1.407 39.811 38.460 -0.093 0.000 1.139 74 Y HN 0.594 nan 8.280 nan 0.000 0.502 75 P HA -0.060 nan 4.420 nan 0.000 0.268 75 P C 0.526 177.745 177.300 -0.136 0.000 1.208 75 P CA 0.248 63.267 63.100 -0.135 0.000 0.777 75 P CB 0.874 32.427 31.700 -0.245 0.000 0.875 76 D N 1.149 121.527 120.400 -0.037 0.000 2.149 76 D HA -0.279 4.364 4.640 0.005 0.000 0.194 76 D C 1.553 177.851 176.300 -0.003 0.000 1.001 76 D CA 1.513 55.510 54.000 -0.004 0.000 0.849 76 D CB -0.209 40.611 40.800 0.033 0.000 0.939 76 D HN 0.580 nan 8.370 nan 0.000 0.449 77 H N -0.810 118.252 119.070 -0.013 0.000 2.545 77 H HA -0.006 4.553 4.556 0.005 0.000 0.282 77 H C 1.368 176.735 175.328 0.065 0.000 1.020 77 H CA 0.710 56.761 56.048 0.006 0.000 1.243 77 H CB -0.322 29.419 29.762 -0.035 0.000 1.377 77 H HN 0.330 nan 8.280 nan 0.000 0.581 78 M N 0.303 119.714 119.600 -0.316 0.000 2.313 78 M HA 0.131 4.614 4.480 0.005 0.000 0.273 78 M C 1.527 177.871 176.300 0.073 0.000 1.049 78 M CA -0.081 55.182 55.300 -0.061 0.000 1.004 78 M CB 0.599 33.057 32.600 -0.236 0.000 1.461 78 M HN 0.032 nan 8.290 nan 0.000 0.514 79 K N 1.150 121.535 120.400 -0.024 0.000 2.281 79 K HA -0.161 4.162 4.320 0.005 0.000 0.203 79 K C 1.939 178.430 176.600 -0.182 0.000 1.046 79 K CA 1.043 57.283 56.287 -0.077 0.000 0.938 79 K CB 0.011 32.472 32.500 -0.065 0.000 0.737 79 K HN 0.460 nan 8.250 nan 0.000 0.458 80 Q N -0.031 119.620 119.800 -0.249 0.000 2.482 80 Q HA -0.120 4.223 4.340 0.005 0.000 0.209 80 Q C 0.417 176.111 176.000 -0.509 0.000 0.961 80 Q CA 1.216 56.799 55.803 -0.367 0.000 0.945 80 Q CB 0.081 28.590 28.738 -0.381 0.000 1.012 80 Q HN 0.500 nan 8.270 nan 0.000 0.515 81 H N 0.135 119.111 119.070 -0.156 0.000 2.594 81 H HA 0.202 4.761 4.556 0.005 0.000 0.279 81 H C -0.451 174.680 175.328 -0.329 0.000 1.042 81 H CA -0.252 55.688 56.048 -0.179 0.000 1.177 81 H CB 0.679 30.309 29.762 -0.219 0.000 1.524 81 H HN 0.214 nan 8.280 nan 0.000 0.537 82 D N 1.036 121.135 120.400 -0.502 0.000 2.453 82 D HA -0.048 4.595 4.640 0.005 0.000 0.223 82 D C 0.936 176.985 176.300 -0.419 0.000 1.183 82 D CA -0.414 53.081 54.000 -0.843 0.000 0.933 82 D CB -0.202 40.008 40.800 -0.983 0.000 1.038 82 D HN 0.074 nan 8.370 nan 0.000 0.513 83 F N 3.887 123.556 119.950 -0.468 0.000 2.084 83 F HA -0.137 4.393 4.527 0.005 0.000 0.296 83 F C 1.363 176.937 175.800 -0.376 0.000 1.111 83 F CA 1.254 58.991 58.000 -0.439 0.000 1.224 83 F CB -0.319 38.329 39.000 -0.586 0.000 0.991 83 F HN 0.203 nan 8.300 nan 0.000 0.471 84 F N 1.361 121.066 119.950 -0.408 0.000 2.063 84 F HA -0.280 4.250 4.527 0.005 0.000 0.298 84 F C 2.439 178.033 175.800 -0.344 0.000 1.105 84 F CA 2.241 59.982 58.000 -0.432 0.000 1.215 84 F CB -1.249 37.621 39.000 -0.216 0.000 0.972 84 F HN -0.063 nan 8.300 nan 0.000 0.483 85 K N 0.005 120.267 120.400 -0.230 0.000 2.155 85 K HA -0.088 4.235 4.320 0.005 0.000 0.203 85 K C 2.252 178.782 176.600 -0.116 0.000 1.052 85 K CA 1.350 57.472 56.287 -0.275 0.000 0.948 85 K CB -0.390 31.858 32.500 -0.419 0.000 0.728 85 K HN 0.349 nan 8.250 nan 0.000 0.448 86 S N 0.871 116.429 115.700 -0.237 0.000 2.447 86 S HA -0.070 4.403 4.470 0.005 0.000 0.233 86 S C 2.080 176.569 174.600 -0.185 0.000 1.006 86 S CA 0.900 58.981 58.200 -0.199 0.000 0.957 86 S CB -0.094 62.969 63.200 -0.228 0.000 0.773 86 S HN 0.261 nan 8.310 nan 0.000 0.507 87 A N 0.999 123.651 122.820 -0.280 0.000 2.208 87 A HA 0.404 4.727 4.320 0.005 0.000 0.209 87 A C 1.001 178.599 177.584 0.022 0.000 1.161 87 A CA 0.152 52.089 52.037 -0.167 0.000 0.782 87 A CB -0.328 18.510 19.000 -0.269 0.000 0.816 87 A HN 0.480 nan 8.150 nan 0.000 0.477 88 M N 0.193 119.850 119.600 0.094 0.000 2.255 88 M HA 0.210 4.694 4.480 0.005 0.000 0.336 88 M C -1.499 174.869 176.300 0.112 0.000 1.135 88 M CA -2.491 52.941 55.300 0.219 0.000 1.145 88 M CB 0.247 33.143 32.600 0.492 0.000 1.473 88 M HN -0.013 nan 8.290 nan 0.000 0.462 89 P HA -0.071 nan 4.420 nan 0.000 0.225 89 P C 0.496 177.895 177.300 0.165 0.000 1.156 89 P CA 1.167 64.362 63.100 0.158 0.000 0.787 89 P CB 0.278 31.960 31.700 -0.030 0.000 0.802 90 E N 0.377 120.631 120.200 0.090 0.000 2.160 90 E HA 0.083 4.437 4.350 0.005 0.000 0.195 90 E C 1.434 178.071 176.600 0.062 0.000 0.991 90 E CA 1.325 57.765 56.400 0.067 0.000 0.810 90 E CB -0.886 28.845 29.700 0.050 0.000 0.742 90 E HN 0.379 nan 8.360 nan 0.000 0.466 91 G N -0.629 108.212 108.800 0.069 0.000 2.698 91 G HA2 -0.126 3.837 3.960 0.005 0.000 0.225 91 G HA3 -0.126 3.837 3.960 0.005 0.000 0.225 91 G C -0.929 174.025 174.900 0.091 0.000 1.345 91 G CA -0.423 44.678 45.100 0.003 0.000 0.871 91 G HN 0.315 nan 8.290 nan 0.000 0.540 92 Y N -3.263 117.092 120.300 0.091 0.000 2.588 92 Y HA 0.750 5.302 4.550 0.004 0.000 0.343 92 Y C -0.209 175.779 175.900 0.146 0.000 1.065 92 Y CA -1.608 56.581 58.100 0.148 0.000 1.038 92 Y CB 1.245 39.853 38.460 0.246 0.000 1.297 92 Y HN 0.736 nan 8.280 nan 0.000 0.467 93 V N 2.946 123.077 119.914 0.362 0.000 2.383 93 V HA 0.352 4.476 4.120 0.005 0.000 0.275 93 V C -0.480 175.813 176.094 0.330 0.000 1.036 93 V CA -0.496 61.953 62.300 0.248 0.000 0.889 93 V CB 1.123 33.041 31.823 0.158 0.000 0.985 93 V HN 0.846 nan 8.190 nan 0.000 0.459 94 Q N 3.990 123.978 119.800 0.313 0.000 2.333 94 Q HA 0.486 4.829 4.340 0.005 0.000 0.265 94 Q C -0.868 175.234 176.000 0.170 0.000 0.989 94 Q CA -0.475 55.504 55.803 0.294 0.000 0.842 94 Q CB 1.556 30.539 28.738 0.408 0.000 1.262 94 Q HN 0.792 nan 8.270 nan 0.000 0.451 95 E N 3.436 123.699 120.200 0.105 0.000 2.199 95 E HA 0.531 4.885 4.350 0.005 0.000 0.269 95 E C -0.998 175.615 176.600 0.021 0.000 0.899 95 E CA -0.779 55.656 56.400 0.058 0.000 0.772 95 E CB 2.046 31.764 29.700 0.028 0.000 1.155 95 E HN 0.419 nan 8.360 nan 0.000 0.408 96 R N 1.031 121.555 120.500 0.040 0.000 2.771 96 R HA 0.504 4.847 4.340 0.005 0.000 0.274 96 R C -1.085 175.230 176.300 0.027 0.000 0.987 96 R CA -0.814 55.296 56.100 0.018 0.000 0.908 96 R CB 2.491 32.828 30.300 0.062 0.000 1.213 96 R HN 0.370 nan 8.270 nan 0.000 0.468 97 T N 2.820 117.377 114.554 0.006 0.000 2.864 97 T HA 0.445 4.799 4.350 0.005 0.000 0.299 97 T C -0.134 174.491 174.700 -0.126 0.000 1.011 97 T CA -0.447 61.662 62.100 0.016 0.000 0.975 97 T CB 0.510 69.431 68.868 0.090 0.000 0.962 97 T HN 0.316 nan 8.240 nan 0.000 0.448 98 I N 2.995 123.451 120.570 -0.190 0.000 2.330 98 I HA 0.294 4.467 4.170 0.005 0.000 0.286 98 I C 0.240 176.090 176.117 -0.446 0.000 1.025 98 I CA -0.449 60.537 61.300 -0.524 0.000 1.197 98 I CB 1.119 38.770 38.000 -0.581 0.000 1.358 98 I HN 0.457 nan 8.210 nan 0.000 0.467 99 S N 6.523 121.957 115.700 -0.443 0.000 2.420 99 S HA 0.478 4.951 4.470 0.005 0.000 0.313 99 S C -0.379 173.994 174.600 -0.379 0.000 1.079 99 S CA -0.484 57.533 58.200 -0.305 0.000 1.104 99 S CB 0.205 63.295 63.200 -0.184 0.000 0.969 99 S HN 0.247 nan 8.310 nan 0.000 0.471 100 F N 2.868 122.715 119.950 -0.171 0.000 2.424 100 F HA 0.285 4.815 4.527 0.005 0.000 0.356 100 F C 0.954 176.691 175.800 -0.105 0.000 1.110 100 F CA -0.688 57.248 58.000 -0.106 0.000 1.161 100 F CB 0.636 39.594 39.000 -0.069 0.000 1.115 100 F HN 0.378 nan 8.300 nan 0.000 0.507 101 K N 4.157 124.597 120.400 0.067 0.000 2.472 101 K HA -0.094 4.229 4.320 0.005 0.000 0.280 101 K C 0.052 176.671 176.600 0.033 0.000 1.028 101 K CA 0.400 56.700 56.287 0.022 0.000 1.045 101 K CB 0.137 32.644 32.500 0.011 0.000 0.902 101 K HN 0.736 nan 8.250 nan 0.000 0.478 102 D N 1.868 122.266 120.400 -0.004 0.000 3.012 102 D HA -0.206 4.437 4.640 0.005 0.000 0.222 102 D C -0.428 175.858 176.300 -0.024 0.000 1.167 102 D CA 1.354 55.346 54.000 -0.013 0.000 0.854 102 D CB -0.441 40.357 40.800 -0.002 0.000 1.107 102 D HN 0.704 nan 8.370 nan 0.000 0.421 103 D N -2.039 118.333 120.400 -0.046 0.000 3.009 103 D HA 0.558 5.202 4.640 0.005 0.000 0.318 103 D C 0.743 176.853 176.300 -0.316 0.000 1.273 103 D CA 0.241 54.169 54.000 -0.120 0.000 1.001 103 D CB 0.749 41.530 40.800 -0.032 0.000 1.411 103 D HN 0.005 nan 8.370 nan 0.000 0.577 104 G N -0.781 107.524 108.800 -0.826 0.000 2.508 104 G HA2 0.478 4.441 3.960 0.005 0.000 0.278 104 G HA3 0.478 4.441 3.960 0.005 0.000 0.278 104 G C -0.459 173.918 174.900 -0.872 0.000 1.389 104 G CA -0.232 44.126 45.100 -1.238 0.000 1.050 104 G HN 0.662 nan 8.290 nan 0.000 0.522 105 N N -3.095 115.252 118.700 -0.588 0.000 2.284 105 N HA 0.484 5.227 4.740 0.005 0.000 0.289 105 N C -1.914 173.818 175.510 0.370 0.000 1.179 105 N CA -0.835 52.201 53.050 -0.023 0.000 0.774 105 N CB 1.676 40.139 38.487 -0.040 0.000 1.548 105 N HN 0.320 nan 8.380 nan 0.000 0.473 106 Y N 0.013 120.511 120.300 0.330 0.000 2.360 106 Y HA 0.503 5.056 4.550 0.005 0.000 0.337 106 Y C -0.123 175.851 175.900 0.123 0.000 1.039 106 Y CA -1.056 57.212 58.100 0.280 0.000 1.109 106 Y CB 1.773 40.410 38.460 0.295 0.000 1.201 106 Y HN 0.428 nan 8.280 nan 0.000 0.458 107 K N 2.336 122.897 120.400 0.269 0.000 2.450 107 K HA 0.470 4.793 4.320 0.005 0.000 0.257 107 K C -0.686 175.981 176.600 0.111 0.000 0.953 107 K CA -0.549 55.827 56.287 0.148 0.000 0.844 107 K CB 1.535 34.102 32.500 0.112 0.000 1.103 107 K HN 0.776 nan 8.250 nan 0.000 0.429 108 T N 0.241 114.852 114.554 0.094 0.000 2.885 108 T HA 0.520 4.873 4.350 0.005 0.000 0.285 108 T C -0.440 174.298 174.700 0.065 0.000 1.019 108 T CA -0.992 61.150 62.100 0.069 0.000 1.010 108 T CB 1.994 70.913 68.868 0.085 0.000 1.022 108 T HN 0.532 nan 8.240 nan 0.000 0.466 109 R N 1.171 121.701 120.500 0.052 0.000 2.514 109 R HA 0.686 5.029 4.340 0.005 0.000 0.296 109 R C -1.657 174.678 176.300 0.057 0.000 1.012 109 R CA -0.638 55.496 56.100 0.058 0.000 0.897 109 R CB 1.537 31.864 30.300 0.045 0.000 1.184 109 R HN 0.994 nan 8.270 nan 0.000 0.440 110 A N 3.720 126.590 122.820 0.083 0.000 2.414 110 A HA 0.456 4.780 4.320 0.005 0.000 0.306 110 A C -1.226 176.401 177.584 0.072 0.000 1.054 110 A CA -0.715 51.367 52.037 0.076 0.000 0.724 110 A CB 1.731 20.791 19.000 0.100 0.000 1.267 110 A HN 0.781 nan 8.150 nan 0.000 0.418 111 E N 1.229 121.446 120.200 0.029 0.000 2.114 111 E HA 0.477 4.830 4.350 0.005 0.000 0.266 111 E C -1.272 175.285 176.600 -0.072 0.000 0.896 111 E CA -0.484 55.914 56.400 -0.003 0.000 0.750 111 E CB 1.900 31.604 29.700 0.005 0.000 1.121 111 E HN 0.386 nan 8.360 nan 0.000 0.413 112 V N 5.095 124.888 119.914 -0.202 0.000 2.357 112 V HA 0.406 4.529 4.120 0.005 0.000 0.284 112 V C -0.087 175.787 176.094 -0.367 0.000 1.018 112 V CA -0.503 61.591 62.300 -0.343 0.000 0.841 112 V CB 0.669 32.120 31.823 -0.619 0.000 0.991 112 V HN 0.651 nan 8.190 nan 0.000 0.437 113 K N 3.232 123.499 120.400 -0.222 0.000 2.571 113 K HA 0.626 4.949 4.320 0.005 0.000 0.289 113 K C -1.607 174.911 176.600 -0.138 0.000 1.028 113 K CA -0.954 55.256 56.287 -0.129 0.000 0.895 113 K CB 1.515 33.995 32.500 -0.034 0.000 1.534 113 K HN 0.173 nan 8.250 nan 0.000 0.421 114 F N 1.505 121.435 119.950 -0.034 0.000 2.410 114 F HA 0.257 4.787 4.527 0.005 0.000 0.348 114 F C 0.137 175.922 175.800 -0.026 0.000 1.106 114 F CA 0.005 57.985 58.000 -0.033 0.000 1.163 114 F CB 1.279 40.244 39.000 -0.058 0.000 1.129 114 F HN 0.342 nan 8.300 nan 0.000 0.516 115 E N 3.379 123.679 120.200 0.165 0.000 2.256 115 E HA 0.398 4.751 4.350 0.005 0.000 0.243 115 E C 0.680 177.352 176.600 0.120 0.000 0.925 115 E CA 0.010 56.471 56.400 0.101 0.000 0.748 115 E CB 0.994 30.722 29.700 0.046 0.000 1.206 115 E HN 0.847 nan 8.360 nan 0.000 0.428 116 G N 4.014 112.881 108.800 0.113 0.000 2.523 116 G HA2 -0.294 3.669 3.960 0.005 0.000 0.271 116 G HA3 -0.294 3.669 3.960 0.005 0.000 0.271 116 G C 0.261 175.232 174.900 0.118 0.000 1.146 116 G CA 0.124 45.268 45.100 0.074 0.000 0.961 116 G HN 0.478 nan 8.290 nan 0.000 0.549 117 D N 1.497 121.964 120.400 0.112 0.000 2.368 117 D HA 0.283 4.926 4.640 0.005 0.000 0.218 117 D C 0.576 177.058 176.300 0.303 0.000 1.112 117 D CA 0.874 54.958 54.000 0.139 0.000 0.834 117 D CB 0.405 41.224 40.800 0.031 0.000 0.953 117 D HN 0.331 nan 8.370 nan 0.000 0.505 118 T N 1.559 116.269 114.554 0.260 0.000 2.794 118 T HA 0.242 4.595 4.350 0.005 0.000 0.280 118 T C -0.039 174.625 174.700 -0.060 0.000 0.987 118 T CA -0.599 61.569 62.100 0.113 0.000 0.993 118 T CB 2.139 71.036 68.868 0.048 0.000 0.939 118 T HN -0.068 nan 8.240 nan 0.000 0.449 119 L N 5.213 126.284 121.223 -0.253 0.000 2.281 119 L HA 0.516 4.859 4.340 0.005 0.000 0.285 119 L C -0.777 175.991 176.870 -0.169 0.000 1.074 119 L CA -0.175 54.378 54.840 -0.479 0.000 0.817 119 L CB 0.638 42.485 42.059 -0.353 0.000 1.168 119 L HN 0.410 nan 8.230 nan 0.000 0.434 120 V N 5.862 125.679 119.914 -0.162 0.000 2.581 120 V HA 0.402 4.525 4.120 0.005 0.000 0.303 120 V C 0.099 176.159 176.094 -0.056 0.000 1.041 120 V CA -0.817 61.443 62.300 -0.067 0.000 0.907 120 V CB 2.029 33.827 31.823 -0.042 0.000 0.994 120 V HN 0.816 nan 8.190 nan 0.000 0.442 121 N N 3.608 122.307 118.700 -0.002 0.000 2.623 121 N HA 0.384 5.127 4.740 0.005 0.000 0.256 121 N C -0.715 174.815 175.510 0.034 0.000 1.045 121 N CA -0.662 52.399 53.050 0.019 0.000 0.863 121 N CB 0.845 39.375 38.487 0.072 0.000 1.182 121 N HN 0.582 nan 8.380 nan 0.000 0.523 122 R N 3.783 124.292 120.500 0.015 0.000 2.198 122 R HA 0.428 4.771 4.340 0.005 0.000 0.339 122 R C -0.532 175.779 176.300 0.018 0.000 1.020 122 R CA -0.267 55.843 56.100 0.017 0.000 0.864 122 R CB 0.948 31.252 30.300 0.007 0.000 1.105 122 R HN 0.476 nan 8.270 nan 0.000 0.463 123 I N 1.216 121.795 120.570 0.015 0.000 2.603 123 I HA 0.321 4.494 4.170 0.005 0.000 0.300 123 I C -0.028 176.068 176.117 -0.034 0.000 1.017 123 I CA -0.723 60.580 61.300 0.004 0.000 1.098 123 I CB 2.154 40.162 38.000 0.012 0.000 1.279 123 I HN 0.353 nan 8.210 nan 0.000 0.437 124 E N 5.409 125.589 120.200 -0.034 0.000 2.185 124 E HA 0.538 4.891 4.350 0.005 0.000 0.261 124 E C -1.399 175.161 176.600 -0.068 0.000 0.879 124 E CA -0.651 55.711 56.400 -0.063 0.000 0.756 124 E CB 2.833 32.512 29.700 -0.034 0.000 1.152 124 E HN 0.411 nan 8.360 nan 0.000 0.416 125 L N 3.365 124.506 121.223 -0.136 0.000 2.341 125 L HA 0.544 4.887 4.340 0.005 0.000 0.278 125 L C -1.199 175.607 176.870 -0.107 0.000 1.005 125 L CA -0.731 54.029 54.840 -0.134 0.000 0.818 125 L CB 1.011 42.928 42.059 -0.236 0.000 1.259 125 L HN 0.226 nan 8.230 nan 0.000 0.418 126 K N 3.405 123.803 120.400 -0.002 0.000 2.502 126 K HA 0.686 5.009 4.320 0.005 0.000 0.254 126 K C -0.778 175.944 176.600 0.203 0.000 0.947 126 K CA -0.336 55.991 56.287 0.067 0.000 0.834 126 K CB 1.875 34.414 32.500 0.066 0.000 1.112 126 K HN 0.629 nan 8.250 nan 0.000 0.427 127 G N 5.103 114.069 108.800 0.277 0.000 2.417 127 G HA2 0.635 4.598 3.960 0.005 0.000 0.320 127 G HA3 0.635 4.598 3.960 0.005 0.000 0.320 127 G C -0.644 174.552 174.900 0.493 0.000 1.204 127 G CA -0.759 44.690 45.100 0.581 0.000 0.923 127 G HN 0.711 nan 8.290 nan 0.000 0.466 128 I N -1.137 119.685 120.570 0.420 0.000 3.002 128 I HA 0.625 4.798 4.170 0.005 0.000 0.310 128 I C -0.304 175.826 176.117 0.022 0.000 1.087 128 I CA -1.058 60.372 61.300 0.218 0.000 1.017 128 I CB 2.470 40.535 38.000 0.108 0.000 1.226 128 I HN 0.422 nan 8.210 nan 0.000 0.443 129 D N 1.465 121.876 120.400 0.017 0.000 2.837 129 D HA -0.209 4.434 4.640 0.005 0.000 0.230 129 D C -0.709 175.480 176.300 -0.185 0.000 1.152 129 D CA 1.154 55.103 54.000 -0.084 0.000 0.736 129 D CB -0.990 39.736 40.800 -0.124 0.000 1.084 129 D HN 0.391 nan 8.370 nan 0.000 0.429 130 F N 0.818 120.772 119.950 0.006 0.000 2.396 130 F HA 0.210 4.740 4.527 0.005 0.000 0.343 130 F C 1.587 177.371 175.800 -0.028 0.000 1.104 130 F CA -0.268 57.714 58.000 -0.031 0.000 1.161 130 F CB 0.807 39.778 39.000 -0.049 0.000 1.146 130 F HN -0.404 nan 8.300 nan 0.000 0.522 131 K N 2.530 123.011 120.400 0.135 0.000 2.368 131 K HA -0.000 4.323 4.320 0.005 0.000 0.282 131 K C 1.141 177.784 176.600 0.071 0.000 1.035 131 K CA -0.132 56.197 56.287 0.070 0.000 0.973 131 K CB 0.860 33.379 32.500 0.031 0.000 0.957 131 K HN 0.724 nan 8.250 nan 0.000 0.474 132 E N 1.921 122.153 120.200 0.054 0.000 2.086 132 E HA -0.277 4.076 4.350 0.005 0.000 0.200 132 E C 0.147 176.759 176.600 0.020 0.000 1.012 132 E CA 1.757 58.184 56.400 0.045 0.000 0.812 132 E CB 0.164 29.887 29.700 0.039 0.000 0.743 132 E HN 0.532 nan 8.360 nan 0.000 0.453 133 D N -0.534 119.874 120.400 0.013 0.000 2.891 133 D HA 0.232 4.876 4.640 0.005 0.000 0.312 133 D C -0.239 176.058 176.300 -0.006 0.000 1.354 133 D CA 0.035 54.035 54.000 0.001 0.000 0.838 133 D CB 0.477 41.281 40.800 0.006 0.000 1.117 133 D HN 0.246 nan 8.370 nan 0.000 0.473 134 G N -0.403 108.392 108.800 -0.009 0.000 2.535 134 G HA2 -0.010 3.953 3.960 0.005 0.000 0.282 134 G HA3 -0.010 3.953 3.960 0.005 0.000 0.282 134 G C 1.084 175.957 174.900 -0.045 0.000 1.350 134 G CA -0.442 44.652 45.100 -0.010 0.000 1.039 134 G HN 0.153 nan 8.290 nan 0.000 0.509 135 N N -0.882 117.790 118.700 -0.046 0.000 2.309 135 N HA -0.085 4.658 4.740 0.005 0.000 0.182 135 N C 2.031 177.439 175.510 -0.171 0.000 1.018 135 N CA 0.729 53.736 53.050 -0.071 0.000 0.876 135 N CB -0.025 38.445 38.487 -0.028 0.000 0.972 135 N HN 0.353 nan 8.380 nan 0.000 0.434 136 I N 0.627 121.050 120.570 -0.245 0.000 2.368 136 I HA -0.061 4.112 4.170 0.005 0.000 0.238 136 I C 2.111 177.903 176.117 -0.541 0.000 1.076 136 I CA 0.613 61.642 61.300 -0.450 0.000 1.397 136 I CB -0.379 37.239 38.000 -0.637 0.000 1.141 136 I HN -0.043 nan 8.210 nan 0.000 0.430 137 L N 0.256 121.242 121.223 -0.396 0.000 2.376 137 L HA 0.003 4.346 4.340 0.005 0.000 0.219 137 L C 2.051 178.765 176.870 -0.260 0.000 1.133 137 L CA 0.953 55.566 54.840 -0.378 0.000 0.816 137 L CB -0.826 41.122 42.059 -0.184 0.000 0.933 137 L HN 0.402 nan 8.230 nan 0.000 0.449 138 G N -2.780 105.913 108.800 -0.179 0.000 3.042 138 G HA2 -0.033 3.930 3.960 0.005 0.000 0.212 138 G HA3 -0.033 3.930 3.960 0.005 0.000 0.212 138 G C 0.341 175.253 174.900 0.021 0.000 1.166 138 G CA -0.300 44.773 45.100 -0.046 0.000 0.767 138 G HN 0.523 nan 8.290 nan 0.000 0.546 139 H N -0.143 118.856 119.070 -0.119 0.000 2.592 139 H HA -0.119 4.440 4.556 0.005 0.000 0.323 139 H C 0.612 175.904 175.328 -0.059 0.000 1.117 139 H CA 1.229 57.214 56.048 -0.106 0.000 1.120 139 H CB -1.055 28.642 29.762 -0.109 0.000 1.561 139 H HN 0.482 nan 8.280 nan 0.000 0.409 140 K N 0.685 121.087 120.400 0.004 0.000 2.372 140 K HA 0.279 4.602 4.320 0.005 0.000 0.200 140 K C 0.705 177.320 176.600 0.026 0.000 1.022 140 K CA 0.005 56.303 56.287 0.019 0.000 1.125 140 K CB 1.017 33.519 32.500 0.004 0.000 0.855 140 K HN 0.180 nan 8.250 nan 0.000 0.524 141 L N 1.902 123.137 121.223 0.020 0.000 2.289 141 L HA 0.248 4.591 4.340 0.005 0.000 0.285 141 L C 0.321 177.251 176.870 0.099 0.000 1.049 141 L CA -0.623 54.241 54.840 0.041 0.000 0.804 141 L CB 1.155 43.199 42.059 -0.024 0.000 1.195 141 L HN 0.088 nan 8.230 nan 0.000 0.428 142 E N 1.043 121.312 120.200 0.114 0.000 2.404 142 E HA -0.046 4.307 4.350 0.005 0.000 0.261 142 E C -0.957 175.775 176.600 0.220 0.000 1.074 142 E CA -0.156 56.335 56.400 0.151 0.000 0.917 142 E CB 0.728 30.500 29.700 0.120 0.000 0.965 142 E HN 0.343 nan 8.360 nan 0.000 0.433 143 Y N 4.111 124.473 120.300 0.102 0.000 2.735 143 Y HA 0.085 4.638 4.550 0.005 0.000 0.354 143 Y C -0.783 175.198 175.900 0.136 0.000 1.288 143 Y CA -0.279 57.895 58.100 0.123 0.000 1.836 143 Y CB -0.928 37.586 38.460 0.089 0.000 1.920 143 Y HN 0.468 nan 8.280 nan 0.000 0.438 144 N N 0.208 118.922 118.700 0.024 0.000 3.344 144 N HA 0.437 5.181 4.740 0.005 0.000 0.296 144 N C -2.227 173.399 175.510 0.194 0.000 1.571 144 N CA -1.028 52.051 53.050 0.048 0.000 0.844 144 N CB 1.477 40.013 38.487 0.082 0.000 1.718 144 N HN 0.094 nan 8.380 nan 0.000 0.589 145 Y N -1.237 119.076 120.300 0.022 0.000 2.558 145 Y HA 0.459 5.012 4.550 0.005 0.000 0.333 145 Y C -1.585 174.354 175.900 0.065 0.000 1.125 145 Y CA -0.818 57.321 58.100 0.065 0.000 1.039 145 Y CB 1.986 40.483 38.460 0.063 0.000 1.331 145 Y HN 0.544 nan 8.280 nan 0.000 0.456 146 N N 1.867 120.524 118.700 -0.072 0.000 2.405 146 N HA 0.320 5.063 4.740 0.005 0.000 0.299 146 N C -0.973 174.634 175.510 0.161 0.000 1.075 146 N CA -0.444 52.618 53.050 0.019 0.000 0.884 146 N CB 1.927 40.370 38.487 -0.073 0.000 1.194 146 N HN 0.613 nan 8.380 nan 0.000 0.491 147 S N 1.193 116.987 115.700 0.158 0.000 2.572 147 S HA 0.204 4.678 4.470 0.005 0.000 0.279 147 S C -0.052 174.640 174.600 0.153 0.000 1.341 147 S CA -0.238 58.054 58.200 0.153 0.000 1.043 147 S CB 0.426 63.666 63.200 0.066 0.000 0.887 147 S HN 0.704 nan 8.310 nan 0.000 0.516 148 H N 0.014 119.093 119.070 0.016 0.000 2.966 148 H HA 0.538 5.097 4.556 0.005 0.000 0.330 148 H C -1.646 173.606 175.328 -0.126 0.000 1.292 148 H CA -1.184 54.841 56.048 -0.038 0.000 1.127 148 H CB 0.801 30.562 29.762 -0.002 0.000 1.863 148 H HN 0.592 nan 8.280 nan 0.000 0.543 149 N N 0.488 119.097 118.700 -0.151 0.000 2.372 149 N HA 0.264 5.007 4.740 0.005 0.000 0.285 149 N C -0.832 174.362 175.510 -0.527 0.000 1.008 149 N CA -0.612 52.165 53.050 -0.455 0.000 0.880 149 N CB 2.776 40.766 38.487 -0.828 0.000 1.239 149 N HN 0.328 nan 8.380 nan 0.000 0.484 150 V N 3.705 123.295 119.914 -0.541 0.000 2.320 150 V HA 0.197 4.320 4.120 0.005 0.000 0.265 150 V C -0.588 175.309 176.094 -0.328 0.000 1.048 150 V CA -0.538 61.436 62.300 -0.544 0.000 0.865 150 V CB -0.890 30.537 31.823 -0.660 0.000 1.043 150 V HN 0.451 nan 8.190 nan 0.000 0.474 151 Y N 5.275 125.619 120.300 0.073 0.000 2.486 151 Y HA 0.436 4.989 4.550 0.005 0.000 0.348 151 Y C 0.507 176.432 175.900 0.041 0.000 1.000 151 Y CA -0.265 57.878 58.100 0.071 0.000 1.253 151 Y CB 0.303 38.814 38.460 0.084 0.000 1.140 151 Y HN 0.450 nan 8.280 nan 0.000 0.526 152 I N 3.897 124.478 120.570 0.017 0.000 2.437 152 I HA 0.453 4.626 4.170 0.005 0.000 0.298 152 I C -0.040 176.071 176.117 -0.010 0.000 0.984 152 I CA -0.535 60.728 61.300 -0.061 0.000 1.214 152 I CB 1.715 39.543 38.000 -0.287 0.000 1.365 152 I HN 0.578 nan 8.210 nan 0.000 0.469 153 T N 1.928 116.491 114.554 0.016 0.000 2.903 153 T HA 0.774 5.127 4.350 0.005 0.000 0.299 153 T C -0.427 174.262 174.700 -0.018 0.000 1.093 153 T CA -0.923 61.196 62.100 0.032 0.000 1.002 153 T CB 1.826 70.726 68.868 0.053 0.000 1.127 153 T HN 0.634 nan 8.240 nan 0.000 0.488 154 A N 0.920 123.735 122.820 -0.007 0.000 2.322 154 A HA 0.610 4.933 4.320 0.005 0.000 0.269 154 A C -0.132 177.417 177.584 -0.059 0.000 1.094 154 A CA -0.403 51.601 52.037 -0.054 0.000 0.807 154 A CB 0.196 19.188 19.000 -0.013 0.000 1.047 154 A HN 0.875 nan 8.150 nan 0.000 0.487 155 D N 0.723 121.061 120.400 -0.104 0.000 2.400 155 D HA 0.248 4.892 4.640 0.005 0.000 0.272 155 D C 0.662 176.919 176.300 -0.071 0.000 1.220 155 D CA -0.293 53.661 54.000 -0.077 0.000 0.897 155 D CB 0.370 41.108 40.800 -0.103 0.000 1.134 155 D HN 0.503 nan 8.370 nan 0.000 0.507 156 K N 0.607 120.985 120.400 -0.037 0.000 2.147 156 K HA -0.147 4.176 4.320 0.005 0.000 0.205 156 K C 1.645 178.239 176.600 -0.011 0.000 1.049 156 K CA 1.105 57.380 56.287 -0.020 0.000 0.936 156 K CB 0.345 32.843 32.500 -0.004 0.000 0.722 156 K HN 0.461 nan 8.250 nan 0.000 0.446 157 Q N 0.601 120.395 119.800 -0.010 0.000 2.084 157 Q HA -0.122 4.221 4.340 0.005 0.000 0.202 157 Q C 1.233 177.232 176.000 -0.001 0.000 0.978 157 Q CA 1.331 57.133 55.803 -0.001 0.000 0.844 157 Q CB 0.064 28.803 28.738 0.003 0.000 0.898 157 Q HN 0.187 nan 8.270 nan 0.000 0.426 158 K N 0.416 120.808 120.400 -0.013 0.000 2.410 158 K HA 0.086 4.409 4.320 0.005 0.000 0.200 158 K C -0.097 176.497 176.600 -0.010 0.000 1.023 158 K CA -0.121 56.160 56.287 -0.009 0.000 1.149 158 K CB 0.079 32.568 32.500 -0.018 0.000 0.859 158 K HN 0.253 nan 8.250 nan 0.000 0.514 159 N N 0.241 118.934 118.700 -0.013 0.000 2.725 159 N HA -0.190 4.554 4.740 0.005 0.000 0.249 159 N C -0.142 175.357 175.510 -0.018 0.000 1.103 159 N CA 0.324 53.381 53.050 0.012 0.000 0.707 159 N CB -0.443 38.078 38.487 0.056 0.000 1.043 159 N HN 0.450 nan 8.380 nan 0.000 0.553 160 G N -0.276 108.408 108.800 -0.194 0.000 3.107 160 G HA2 0.723 4.686 3.960 0.005 0.000 0.233 160 G HA3 0.723 4.686 3.960 0.005 0.000 0.233 160 G C -0.540 173.940 174.900 -0.700 0.000 1.168 160 G CA -0.163 44.572 45.100 -0.609 0.000 0.801 160 G HN 0.353 nan 8.290 nan 0.000 0.605 161 I N -3.055 117.012 120.570 -0.838 0.000 3.145 161 I HA 0.854 5.028 4.170 0.005 0.000 0.313 161 I C -1.170 174.760 176.117 -0.312 0.000 1.122 161 I CA -1.203 59.773 61.300 -0.540 0.000 0.987 161 I CB 2.591 40.206 38.000 -0.642 0.000 1.236 161 I HN 0.281 nan 8.210 nan 0.000 0.453 162 K N 1.647 121.945 120.400 -0.170 0.000 2.426 162 K HA 0.883 5.206 4.320 0.005 0.000 0.251 162 K C -1.442 175.168 176.600 0.016 0.000 0.941 162 K CA -0.931 55.309 56.287 -0.079 0.000 0.808 162 K CB 2.469 34.981 32.500 0.021 0.000 1.265 162 K HN 0.873 nan 8.250 nan 0.000 0.432 163 A N 2.133 125.002 122.820 0.082 0.000 2.486 163 A HA 0.655 4.978 4.320 0.005 0.000 0.300 163 A C -1.573 176.231 177.584 0.367 0.000 1.048 163 A CA -0.846 51.334 52.037 0.239 0.000 0.696 163 A CB 1.131 20.308 19.000 0.296 0.000 1.278 163 A HN 0.802 nan 8.150 nan 0.000 0.405 164 N N 0.321 119.293 118.700 0.453 0.000 2.352 164 N HA 0.797 5.541 4.740 0.005 0.000 0.291 164 N C -1.073 174.795 175.510 0.597 0.000 1.040 164 N CA -0.311 52.997 53.050 0.431 0.000 0.864 164 N CB 1.878 40.540 38.487 0.291 0.000 1.440 164 N HN 0.685 nan 8.380 nan 0.000 0.483 165 F N -1.462 118.614 119.950 0.210 0.000 2.713 165 F HA 0.616 5.146 4.527 0.005 0.000 0.311 165 F C -1.450 174.387 175.800 0.062 0.000 1.141 165 F CA -1.208 56.890 58.000 0.164 0.000 0.939 165 F CB 1.573 40.643 39.000 0.116 0.000 1.325 165 F HN -0.054 nan 8.300 nan 0.000 0.453 166 K N 2.721 123.237 120.400 0.193 0.000 2.323 166 K HA 0.586 4.909 4.320 0.005 0.000 0.259 166 K C -1.379 175.169 176.600 -0.087 0.000 0.947 166 K CA -0.770 55.519 56.287 0.003 0.000 0.819 166 K CB 2.238 34.750 32.500 0.020 0.000 1.109 166 K HN 0.449 nan 8.250 nan 0.000 0.429 167 I N 3.255 123.678 120.570 -0.244 0.000 2.377 167 I HA 0.307 4.480 4.170 0.005 0.000 0.293 167 I C -0.016 175.857 176.117 -0.406 0.000 0.987 167 I CA -0.695 60.350 61.300 -0.424 0.000 1.185 167 I CB 1.457 39.113 38.000 -0.574 0.000 1.341 167 I HN 0.487 nan 8.210 nan 0.000 0.455 168 R N 5.477 125.733 120.500 -0.406 0.000 2.275 168 R HA 0.362 4.705 4.340 0.005 0.000 0.326 168 R C -0.708 175.397 176.300 -0.324 0.000 0.973 168 R CA -0.676 55.261 56.100 -0.271 0.000 0.854 168 R CB 0.939 31.153 30.300 -0.144 0.000 1.156 168 R HN 0.460 nan 8.270 nan 0.000 0.487 169 H N 2.070 121.088 119.070 -0.087 0.000 2.604 169 H HA 0.164 4.723 4.556 0.005 0.000 0.306 169 H C -0.078 175.239 175.328 -0.019 0.000 1.075 169 H CA -0.594 55.416 56.048 -0.063 0.000 1.357 169 H CB 0.902 30.688 29.762 0.041 0.000 1.426 169 H HN 0.320 nan 8.280 nan 0.000 0.470 170 N N 3.641 122.403 118.700 0.103 0.000 2.475 170 N HA 0.085 4.828 4.740 0.005 0.000 0.267 170 N C 0.385 175.946 175.510 0.085 0.000 1.169 170 N CA 0.047 53.141 53.050 0.074 0.000 0.947 170 N CB 0.870 39.393 38.487 0.059 0.000 1.061 170 N HN 0.464 nan 8.380 nan 0.000 0.466 171 I N 1.208 121.818 120.570 0.067 0.000 2.499 171 I HA 0.037 4.210 4.170 0.005 0.000 0.296 171 I C 1.873 178.020 176.117 0.049 0.000 0.992 171 I CA -0.565 60.768 61.300 0.056 0.000 1.297 171 I CB 1.106 39.133 38.000 0.045 0.000 1.410 171 I HN 0.589 nan 8.210 nan 0.000 0.507 172 E N 2.648 122.877 120.200 0.047 0.000 2.273 172 E HA -0.273 4.080 4.350 0.005 0.000 0.198 172 E C 0.534 177.155 176.600 0.035 0.000 1.002 172 E CA 1.536 57.963 56.400 0.044 0.000 0.828 172 E CB -0.275 29.450 29.700 0.041 0.000 0.747 172 E HN 0.784 nan 8.360 nan 0.000 0.491 173 D N -0.529 119.889 120.400 0.030 0.000 2.339 173 D HA 0.101 4.744 4.640 0.005 0.000 0.217 173 D C 1.346 177.661 176.300 0.024 0.000 1.050 173 D CA 0.539 54.554 54.000 0.024 0.000 0.856 173 D CB 0.541 41.353 40.800 0.020 0.000 0.922 173 D HN 0.355 nan 8.370 nan 0.000 0.518 174 G N -0.602 108.215 108.800 0.028 0.000 2.179 174 G HA2 -0.247 3.716 3.960 0.005 0.000 0.220 174 G HA3 -0.247 3.716 3.960 0.005 0.000 0.220 174 G C 0.377 175.291 174.900 0.024 0.000 0.990 174 G CA 0.253 45.369 45.100 0.026 0.000 0.646 174 G HN 0.576 nan 8.290 nan 0.000 0.517 175 S N -1.310 114.405 115.700 0.026 0.000 2.671 175 S HA 0.752 5.225 4.470 0.005 0.000 0.272 175 S C 0.231 174.850 174.600 0.031 0.000 1.174 175 S CA 0.228 58.443 58.200 0.025 0.000 1.004 175 S CB 1.475 64.689 63.200 0.024 0.000 1.077 175 S HN 0.900 nan 8.310 nan 0.000 0.553 176 V N 2.279 122.211 119.914 0.030 0.000 2.588 176 V HA 0.450 4.574 4.120 0.005 0.000 0.304 176 V C -0.856 175.269 176.094 0.053 0.000 1.042 176 V CA -0.669 61.653 62.300 0.036 0.000 0.877 176 V CB 1.706 33.536 31.823 0.013 0.000 0.996 176 V HN 0.839 nan 8.190 nan 0.000 0.425 177 Q N 3.811 123.667 119.800 0.093 0.000 2.372 177 Q HA 0.534 4.878 4.340 0.005 0.000 0.259 177 Q C -1.124 174.958 176.000 0.138 0.000 0.993 177 Q CA -0.301 55.586 55.803 0.141 0.000 0.854 177 Q CB 1.459 30.319 28.738 0.203 0.000 1.231 177 Q HN 0.672 nan 8.270 nan 0.000 0.462 178 L N 3.406 124.675 121.223 0.077 0.000 2.349 178 L HA 0.717 5.060 4.340 0.005 0.000 0.275 178 L C -0.949 175.911 176.870 -0.018 0.000 1.115 178 L CA 0.279 55.120 54.840 0.002 0.000 0.820 178 L CB 1.104 43.150 42.059 -0.021 0.000 1.135 178 L HN 0.746 nan 8.230 nan 0.000 0.445 179 A N 4.665 127.402 122.820 -0.139 0.000 2.545 179 A HA 0.392 4.715 4.320 0.005 0.000 0.300 179 A C -0.864 176.600 177.584 -0.200 0.000 1.252 179 A CA -0.719 51.105 52.037 -0.355 0.000 0.753 179 A CB -0.039 18.719 19.000 -0.404 0.000 1.144 179 A HN 0.716 nan 8.150 nan 0.000 0.457 180 D N 1.872 122.132 120.400 -0.233 0.000 2.348 180 D HA 0.248 4.891 4.640 0.005 0.000 0.253 180 D C -0.641 175.529 176.300 -0.217 0.000 1.161 180 D CA 0.870 54.780 54.000 -0.151 0.000 0.876 180 D CB 0.689 41.407 40.800 -0.137 0.000 1.160 180 D HN 0.560 nan 8.370 nan 0.000 0.459 181 H N 1.320 120.123 119.070 -0.444 0.000 2.481 181 H HA 0.253 4.812 4.556 0.005 0.000 0.333 181 H C -0.881 174.283 175.328 -0.274 0.000 1.066 181 H CA -0.530 55.184 56.048 -0.557 0.000 1.209 181 H CB 0.880 29.808 29.762 -1.389 0.000 1.445 181 H HN 0.302 nan 8.280 nan 0.000 0.488 182 Y N 2.480 122.681 120.300 -0.165 0.000 2.350 182 Y HA 0.389 4.941 4.550 0.004 0.000 0.338 182 Y C -0.913 174.995 175.900 0.014 0.000 0.961 182 Y CA -0.870 57.202 58.100 -0.047 0.000 1.100 182 Y CB 1.414 39.847 38.460 -0.045 0.000 1.179 182 Y HN 0.657 nan 8.280 nan 0.000 0.454 183 Q N 4.740 124.362 119.800 -0.297 0.000 2.375 183 Q HA 0.536 4.880 4.340 0.005 0.000 0.271 183 Q C -1.822 173.952 176.000 -0.377 0.000 1.074 183 Q CA -0.801 54.876 55.803 -0.210 0.000 0.808 183 Q CB 1.988 30.816 28.738 0.150 0.000 1.327 183 Q HN 0.832 nan 8.270 nan 0.000 0.441 184 Q N 2.241 121.889 119.800 -0.253 0.000 2.305 184 Q HA 0.469 4.812 4.340 0.005 0.000 0.271 184 Q C -1.632 174.324 176.000 -0.074 0.000 1.046 184 Q CA -0.766 54.913 55.803 -0.208 0.000 0.798 184 Q CB 2.199 30.807 28.738 -0.216 0.000 1.286 184 Q HN 0.558 nan 8.270 nan 0.000 0.435 185 N N 0.701 119.328 118.700 -0.121 0.000 2.296 185 N HA 0.532 5.275 4.740 0.005 0.000 0.294 185 N C -1.531 173.919 175.510 -0.100 0.000 1.033 185 N CA -0.428 52.593 53.050 -0.047 0.000 0.839 185 N CB 2.413 40.829 38.487 -0.118 0.000 1.395 185 N HN 0.358 nan 8.380 nan 0.000 0.479 186 T N 1.185 115.817 114.554 0.131 0.000 2.916 186 T HA 0.540 4.893 4.350 0.005 0.000 0.298 186 T C -2.967 171.935 174.700 0.337 0.000 1.031 186 T CA -2.107 60.089 62.100 0.160 0.000 0.993 186 T CB 1.210 70.128 68.868 0.083 0.000 1.045 186 T HN 0.207 nan 8.240 nan 0.000 0.454 187 P HA 0.292 nan 4.420 nan 0.000 0.271 187 P C 0.697 178.107 177.300 0.183 0.000 1.218 187 P CA -0.260 63.017 63.100 0.296 0.000 0.780 187 P CB 1.088 32.930 31.700 0.236 0.000 0.901 188 I N 0.659 121.319 120.570 0.149 0.000 2.480 188 I HA 0.028 4.201 4.170 0.005 0.000 0.251 188 I C 1.680 177.843 176.117 0.075 0.000 1.124 188 I CA 0.798 62.158 61.300 0.099 0.000 1.444 188 I CB -0.551 37.496 38.000 0.078 0.000 1.098 188 I HN 0.426 nan 8.210 nan 0.000 0.428 189 G N 0.838 109.681 108.800 0.071 0.000 2.562 189 G HA2 0.138 4.101 3.960 0.005 0.000 0.275 189 G HA3 0.138 4.101 3.960 0.005 0.000 0.275 189 G C -0.151 174.781 174.900 0.052 0.000 1.196 189 G CA -0.083 45.048 45.100 0.052 0.000 0.908 189 G HN 0.404 nan 8.290 nan 0.000 0.524 190 D N -1.425 118.998 120.400 0.038 0.000 2.349 190 D HA 0.219 4.863 4.640 0.005 0.000 0.214 190 D C 1.276 177.593 176.300 0.029 0.000 1.063 190 D CA 0.051 54.073 54.000 0.035 0.000 0.847 190 D CB 0.304 41.120 40.800 0.028 0.000 0.933 190 D HN 0.539 nan 8.370 nan 0.000 0.513 191 G N 1.377 110.191 108.800 0.024 0.000 2.606 191 G HA2 0.380 4.344 3.960 0.005 0.000 0.252 191 G HA3 0.380 4.344 3.960 0.005 0.000 0.252 191 G C -1.955 172.954 174.900 0.015 0.000 1.206 191 G CA -1.094 44.014 45.100 0.014 0.000 0.861 191 G HN 0.069 nan 8.290 nan 0.000 0.561 192 P HA 0.256 nan 4.420 nan 0.000 0.271 192 P C -0.088 177.210 177.300 -0.004 0.000 1.220 192 P CA -0.080 63.024 63.100 0.006 0.000 0.768 192 P CB 1.258 32.956 31.700 -0.003 0.000 0.848 193 V N 1.387 121.312 119.914 0.018 0.000 3.103 193 V HA 0.545 4.668 4.120 0.005 0.000 0.318 193 V C -0.173 175.938 176.094 0.028 0.000 1.114 193 V CA -1.342 60.961 62.300 0.006 0.000 1.020 193 V CB 1.601 33.471 31.823 0.078 0.000 1.085 193 V HN 0.280 nan 8.190 nan 0.000 0.446 194 L N 2.824 124.051 121.223 0.007 0.000 2.265 194 L HA 0.399 4.742 4.340 0.005 0.000 0.288 194 L C -0.730 176.193 176.870 0.088 0.000 1.058 194 L CA -0.522 54.317 54.840 -0.002 0.000 0.809 194 L CB 1.158 43.160 42.059 -0.093 0.000 1.179 194 L HN 0.416 nan 8.230 nan 0.000 0.429 195 L N 6.263 127.518 121.223 0.053 0.000 2.259 195 L HA 0.412 4.755 4.340 0.005 0.000 0.288 195 L C -1.702 175.214 176.870 0.077 0.000 1.051 195 L CA -1.507 53.361 54.840 0.047 0.000 0.824 195 L CB 0.399 42.472 42.059 0.024 0.000 1.206 195 L HN 0.380 nan 8.230 nan 0.000 0.429 196 P HA 0.222 nan 4.420 nan 0.000 0.276 196 P C -0.598 176.846 177.300 0.239 0.000 1.252 196 P CA -0.534 62.730 63.100 0.274 0.000 0.802 196 P CB 1.573 33.466 31.700 0.321 0.000 1.035 197 D N 0.356 120.908 120.400 0.253 0.000 2.387 197 D HA 0.166 4.809 4.640 0.005 0.000 0.251 197 D C 0.140 176.528 176.300 0.146 0.000 1.141 197 D CA -0.127 53.938 54.000 0.109 0.000 0.987 197 D CB 0.124 40.919 40.800 -0.008 0.000 1.116 197 D HN 0.240 nan 8.370 nan 0.000 0.491 198 N N 1.509 120.279 118.700 0.117 0.000 2.447 198 N HA 0.071 4.814 4.740 0.005 0.000 0.263 198 N C -0.006 175.625 175.510 0.202 0.000 1.226 198 N CA 0.456 53.593 53.050 0.146 0.000 0.906 198 N CB 0.092 38.646 38.487 0.112 0.000 1.060 198 N HN 0.431 nan 8.380 nan 0.000 0.468 199 H N -0.355 118.767 119.070 0.087 0.000 2.918 199 H HA 0.417 4.976 4.556 0.005 0.000 0.303 199 H C -1.323 174.096 175.328 0.151 0.000 1.380 199 H CA -0.859 55.222 56.048 0.055 0.000 1.134 199 H CB 0.695 30.402 29.762 -0.091 0.000 1.842 199 H HN 0.478 nan 8.280 nan 0.000 0.533 200 Y N -0.412 119.834 120.300 -0.091 0.000 2.609 200 Y HA 0.685 5.238 4.550 0.005 0.000 0.342 200 Y C -1.648 174.115 175.900 -0.228 0.000 1.058 200 Y CA -1.529 56.398 58.100 -0.288 0.000 1.055 200 Y CB 1.629 39.812 38.460 -0.461 0.000 1.292 200 Y HN 0.487 nan 8.280 nan 0.000 0.476 201 L N 2.866 124.026 121.223 -0.105 0.000 2.294 201 L HA 0.411 4.755 4.340 0.005 0.000 0.283 201 L C 0.024 176.816 176.870 -0.131 0.000 1.015 201 L CA -0.865 53.879 54.840 -0.160 0.000 0.831 201 L CB 1.801 43.755 42.059 -0.175 0.000 1.217 201 L HN 0.819 nan 8.230 nan 0.000 0.420 202 S N 2.250 117.914 115.700 -0.061 0.000 2.430 202 S HA 0.287 4.760 4.470 0.005 0.000 0.282 202 S C -0.001 174.508 174.600 -0.152 0.000 1.186 202 S CA -0.318 57.853 58.200 -0.048 0.000 1.060 202 S CB 0.007 63.234 63.200 0.047 0.000 0.966 202 S HN 0.564 nan 8.310 nan 0.000 0.501 203 T N 6.233 120.596 114.554 -0.317 0.000 2.779 203 T HA 0.410 4.763 4.350 0.005 0.000 0.280 203 T C -0.711 173.864 174.700 -0.208 0.000 0.987 203 T CA -0.612 61.284 62.100 -0.339 0.000 0.966 203 T CB 1.287 69.768 68.868 -0.646 0.000 0.933 203 T HN 0.646 nan 8.240 nan 0.000 0.442 204 Q N 1.844 121.632 119.800 -0.019 0.000 2.327 204 Q HA 0.565 4.908 4.340 0.005 0.000 0.270 204 Q C -0.879 175.183 176.000 0.104 0.000 1.022 204 Q CA -0.652 55.202 55.803 0.085 0.000 0.773 204 Q CB 1.871 30.682 28.738 0.122 0.000 1.251 204 Q HN 0.560 nan 8.270 nan 0.000 0.457 205 S N 1.272 117.035 115.700 0.106 0.000 2.472 205 S HA 0.807 5.280 4.470 0.005 0.000 0.303 205 S C -0.927 173.692 174.600 0.033 0.000 1.099 205 S CA -0.791 57.399 58.200 -0.017 0.000 1.077 205 S CB 1.666 64.674 63.200 -0.320 0.000 1.031 205 S HN 0.639 nan 8.310 nan 0.000 0.487 206 A N 3.396 126.215 122.820 -0.002 0.000 2.335 206 A HA 0.735 5.058 4.320 0.005 0.000 0.304 206 A C -0.812 176.741 177.584 -0.050 0.000 1.118 206 A CA -0.699 51.346 52.037 0.012 0.000 0.757 206 A CB 0.438 19.473 19.000 0.057 0.000 1.188 206 A HN 0.794 nan 8.150 nan 0.000 0.460 207 L N 2.438 123.596 121.223 -0.108 0.000 2.317 207 L HA 0.784 5.127 4.340 0.005 0.000 0.281 207 L C 0.434 177.255 176.870 -0.081 0.000 1.024 207 L CA -0.451 54.258 54.840 -0.218 0.000 0.810 207 L CB 1.787 43.471 42.059 -0.624 0.000 1.240 207 L HN 0.873 nan 8.230 nan 0.000 0.427 208 S N 1.296 117.048 115.700 0.088 0.000 2.688 208 S HA 0.698 5.171 4.470 0.005 0.000 0.275 208 S C -1.269 173.451 174.600 0.200 0.000 1.175 208 S CA -1.155 57.172 58.200 0.211 0.000 0.818 208 S CB 2.514 65.774 63.200 0.100 0.000 1.157 208 S HN 0.375 nan 8.310 nan 0.000 0.482 209 K N 0.858 121.331 120.400 0.121 0.000 2.328 209 K HA 0.522 4.845 4.320 0.005 0.000 0.246 209 K C -1.624 175.103 176.600 0.211 0.000 0.955 209 K CA -0.547 55.794 56.287 0.090 0.000 0.817 209 K CB 1.718 34.203 32.500 -0.026 0.000 1.208 209 K HN 0.794 nan 8.250 nan 0.000 0.432 210 D N 3.177 123.831 120.400 0.424 0.000 2.313 210 D HA 0.153 4.796 4.640 0.005 0.000 0.239 210 D C -1.399 174.929 176.300 0.046 0.000 1.142 210 D CA -2.122 51.934 54.000 0.093 0.000 0.847 210 D CB 1.203 41.938 40.800 -0.107 0.000 1.082 210 D HN 0.093 nan 8.370 nan 0.000 0.480 211 P HA -0.110 nan 4.420 nan 0.000 0.221 211 P C 0.357 177.646 177.300 -0.019 0.000 1.145 211 P CA 0.685 63.792 63.100 0.012 0.000 0.795 211 P CB 0.495 32.200 31.700 0.008 0.000 0.775 212 N N -0.269 118.401 118.700 -0.050 0.000 2.280 212 N HA 0.013 4.756 4.740 0.005 0.000 0.192 212 N C 0.300 175.746 175.510 -0.105 0.000 1.109 212 N CA 0.261 53.272 53.050 -0.064 0.000 0.855 212 N CB 0.271 38.723 38.487 -0.059 0.000 0.974 212 N HN 0.234 nan 8.380 nan 0.000 0.482 213 E N 0.982 121.074 120.200 -0.179 0.000 2.146 213 E HA 0.203 4.556 4.350 0.005 0.000 0.282 213 E C 0.278 176.781 176.600 -0.161 0.000 0.989 213 E CA -0.135 56.094 56.400 -0.286 0.000 0.799 213 E CB 1.022 30.288 29.700 -0.722 0.000 1.088 213 E HN -0.089 nan 8.360 nan 0.000 0.397 214 K N 2.837 123.186 120.400 -0.086 0.000 2.323 214 K HA 0.201 4.525 4.320 0.005 0.000 0.197 214 K C 0.288 176.907 176.600 0.031 0.000 1.043 214 K CA 0.132 56.411 56.287 -0.013 0.000 0.997 214 K CB 0.392 32.885 32.500 -0.012 0.000 0.807 214 K HN 0.302 nan 8.250 nan 0.000 0.497 215 R N 1.446 121.961 120.500 0.026 0.000 2.560 215 R HA 0.060 4.403 4.340 0.005 0.000 0.270 215 R C -0.300 176.134 176.300 0.224 0.000 1.074 215 R CA -0.571 55.586 56.100 0.095 0.000 1.140 215 R CB 0.386 30.732 30.300 0.077 0.000 1.073 215 R HN -0.054 nan 8.270 nan 0.000 0.527 216 D N 2.211 122.761 120.400 0.249 0.000 2.382 216 D HA -0.011 4.633 4.640 0.005 0.000 0.259 216 D C -0.427 176.161 176.300 0.480 0.000 1.224 216 D CA 0.609 54.823 54.000 0.356 0.000 0.894 216 D CB 0.248 41.245 40.800 0.328 0.000 1.127 216 D HN 0.511 nan 8.370 nan 0.000 0.487 217 H N 1.630 120.731 119.070 0.052 0.000 2.943 217 H HA 0.625 5.184 4.556 0.005 0.000 0.323 217 H C -1.428 173.323 175.328 -0.962 0.000 1.296 217 H CA -1.211 54.623 56.048 -0.358 0.000 1.155 217 H CB 1.229 30.885 29.762 -0.177 0.000 1.882 217 H HN 0.392 nan 8.280 nan 0.000 0.553 218 M N 1.949 121.010 119.600 -0.899 0.000 2.284 218 M HA 0.369 4.853 4.480 0.005 0.000 0.281 218 M C -2.181 174.043 176.300 -0.126 0.000 1.083 218 M CA -0.685 54.247 55.300 -0.613 0.000 0.965 218 M CB 1.937 34.085 32.600 -0.754 0.000 1.717 218 M HN 0.371 nan 8.290 nan 0.000 0.479 219 V N 5.374 125.273 119.914 -0.025 0.000 2.370 219 V HA 0.527 4.650 4.120 0.005 0.000 0.279 219 V C -0.826 175.270 176.094 0.003 0.000 1.029 219 V CA -0.661 61.637 62.300 -0.003 0.000 0.870 219 V CB 1.429 33.270 31.823 0.030 0.000 0.984 219 V HN 0.740 nan 8.190 nan 0.000 0.451 220 L N 6.619 127.839 121.223 -0.005 0.000 2.341 220 L HA 0.736 5.079 4.340 0.005 0.000 0.278 220 L C -1.052 175.778 176.870 -0.066 0.000 1.005 220 L CA -0.454 54.389 54.840 0.004 0.000 0.818 220 L CB 1.666 43.817 42.059 0.154 0.000 1.259 220 L HN 0.603 nan 8.230 nan 0.000 0.418 221 L N 4.629 125.804 121.223 -0.079 0.000 2.342 221 L HA 0.613 4.957 4.340 0.005 0.000 0.276 221 L C -0.939 175.833 176.870 -0.165 0.000 0.997 221 L CA 0.111 54.865 54.840 -0.142 0.000 0.838 221 L CB 1.361 43.381 42.059 -0.064 0.000 1.224 221 L HN 0.805 nan 8.230 nan 0.000 0.416 222 E N 4.064 124.089 120.200 -0.290 0.000 2.234 222 E HA 0.466 4.819 4.350 0.005 0.000 0.266 222 E C -1.776 174.574 176.600 -0.416 0.000 0.877 222 E CA -0.578 55.685 56.400 -0.229 0.000 0.758 222 E CB 1.298 30.921 29.700 -0.128 0.000 1.170 222 E HN 0.540 nan 8.360 nan 0.000 0.415 223 F N 3.290 123.228 119.950 -0.021 0.000 2.449 223 F HA 0.402 4.933 4.527 0.005 0.000 0.342 223 F C -0.611 175.162 175.800 -0.044 0.000 1.127 223 F CA -0.750 57.242 58.000 -0.013 0.000 0.975 223 F CB 1.688 40.684 39.000 -0.006 0.000 1.146 223 F HN 0.137 nan 8.300 nan 0.000 0.444 224 V N 2.505 122.485 119.914 0.111 0.000 2.483 224 V HA 0.583 4.707 4.120 0.005 0.000 0.297 224 V C -0.487 175.606 176.094 -0.002 0.000 1.027 224 V CA -0.614 61.689 62.300 0.005 0.000 0.855 224 V CB 1.796 33.587 31.823 -0.052 0.000 0.995 224 V HN 0.756 nan 8.190 nan 0.000 0.424 225 T N 3.544 118.061 114.554 -0.062 0.000 2.881 225 T HA 0.709 5.063 4.350 0.005 0.000 0.290 225 T C 0.061 174.613 174.700 -0.246 0.000 1.000 225 T CA -0.329 61.701 62.100 -0.117 0.000 0.978 225 T CB 1.806 70.638 68.868 -0.060 0.000 0.997 225 T HN 0.963 nan 8.240 nan 0.000 0.443 226 A N 2.337 124.905 122.820 -0.420 0.000 2.388 226 A HA 0.889 5.212 4.320 0.005 0.000 0.257 226 A C 0.300 177.606 177.584 -0.464 0.000 1.095 226 A CA -0.259 51.431 52.037 -0.579 0.000 0.791 226 A CB 0.107 18.370 19.000 -1.228 0.000 1.029 226 A HN 1.262 nan 8.150 nan 0.000 0.489 227 A N 0.207 122.685 122.820 -0.570 0.000 2.557 227 A HA 0.800 5.123 4.320 0.005 0.000 0.292 227 A C 0.594 177.733 177.584 -0.742 0.000 1.139 227 A CA -0.019 51.658 52.037 -0.600 0.000 0.665 227 A CB 0.069 18.689 19.000 -0.633 0.000 1.285 227 A HN 2.618 nan 8.150 nan 0.000 0.433 228 G N -1.362 107.189 108.800 -0.415 0.000 2.176 228 G HA2 -0.109 3.854 3.960 0.005 0.000 0.232 228 G HA3 -0.109 3.854 3.960 0.005 0.000 0.232 228 G C -0.072 174.854 174.900 0.043 0.000 0.986 228 G CA 0.266 45.318 45.100 -0.080 0.000 0.643 228 G HN 0.993 nan 8.290 nan 0.000 0.522 229 I N 2.460 123.048 120.570 0.029 0.000 2.378 229 I HA 0.385 4.558 4.170 0.005 0.000 0.291 229 I C 1.084 177.306 176.117 0.174 0.000 0.992 229 I CA -0.464 60.871 61.300 0.059 0.000 1.154 229 I CB 1.818 39.777 38.000 -0.069 0.000 1.315 229 I HN 0.251 nan 8.210 nan 0.000 0.448 230 T N 2.604 117.220 114.554 0.103 0.000 2.930 230 T HA 0.283 4.636 4.350 0.005 0.000 0.306 230 T C -0.390 174.370 174.700 0.101 0.000 1.045 230 T CA -0.154 61.969 62.100 0.038 0.000 1.134 230 T CB 0.356 69.222 68.868 -0.004 0.000 0.961 230 T HN 0.746 nan 8.240 nan 0.000 0.545 231 H N -0.976 118.079 119.070 -0.024 0.000 2.985 231 H HA 0.679 5.238 4.556 0.005 0.000 0.360 231 H C 0.389 175.677 175.328 -0.066 0.000 1.221 231 H CA -1.213 54.786 56.048 -0.081 0.000 1.121 231 H CB 1.251 30.803 29.762 -0.349 0.000 1.854 231 H HN 0.718 nan 8.280 nan 0.000 0.551 232 G N 0.663 109.500 108.800 0.063 0.000 3.805 232 G HA2 0.096 4.059 3.960 0.005 0.000 0.290 232 G HA3 0.096 4.059 3.960 0.005 0.000 0.290 232 G C 0.460 175.397 174.900 0.062 0.000 1.077 232 G CA -0.387 44.724 45.100 0.019 0.000 0.852 232 G HN 0.485 nan 8.290 nan 0.000 0.531 233 M N 0.161 119.883 119.600 0.202 0.000 2.394 233 M HA 0.020 4.503 4.480 0.005 0.000 0.264 233 M C 1.337 177.751 176.300 0.190 0.000 1.073 233 M CA 0.953 56.354 55.300 0.169 0.000 1.111 233 M CB -0.384 32.307 32.600 0.152 0.000 1.401 233 M HN 0.110 nan 8.290 nan 0.000 0.448 234 D N 0.291 120.808 120.400 0.195 0.000 2.312 234 D HA -0.117 4.526 4.640 0.005 0.000 0.211 234 D C 1.884 178.262 176.300 0.130 0.000 0.964 234 D CA 0.655 54.784 54.000 0.216 0.000 0.877 234 D CB 0.027 40.895 40.800 0.114 0.000 0.924 234 D HN 0.420 nan 8.370 nan 0.000 0.515 235 E N -0.006 120.211 120.200 0.029 0.000 2.274 235 E HA -0.057 4.296 4.350 0.005 0.000 0.194 235 E C 1.535 178.080 176.600 -0.091 0.000 0.996 235 E CA 0.293 56.682 56.400 -0.018 0.000 0.840 235 E CB 0.120 29.805 29.700 -0.026 0.000 0.772 235 E HN 0.327 nan 8.360 nan 0.000 0.491 236 L N 0.261 121.344 121.223 -0.232 0.000 2.465 236 L HA -0.025 4.318 4.340 0.005 0.000 0.224 236 L C 0.358 176.873 176.870 -0.592 0.000 1.145 236 L CA 0.450 55.007 54.840 -0.473 0.000 0.834 236 L CB -0.202 41.426 42.059 -0.718 0.000 0.944 236 L HN 0.090 nan 8.230 nan 0.000 0.451 237 Y N 0.000 120.305 120.300 0.009 0.000 2.660 237 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 237 Y CA 0.000 58.105 58.100 0.007 0.000 1.940 237 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 237 Y HN 0.000 nan 8.280 nan 0.000 0.758