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 3gq3_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAXXXXXXX XXXXXXXXXX XXXXXXHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.253 177.300 -0.078 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 3 E N 0.405 120.543 120.200 -0.104 0.000 2.342 3 E HA 0.143 4.483 4.350 -0.016 0.000 0.257 3 E C 1.124 177.692 176.600 -0.053 0.000 1.150 3 E CA -0.598 55.723 56.400 -0.131 0.000 0.926 3 E CB 1.402 30.978 29.700 -0.206 0.000 1.074 3 E HN 0.586 nan 8.360 nan 0.000 0.449 4 L N 1.845 123.053 121.223 -0.025 0.000 1.997 4 L HA -0.200 4.130 4.340 -0.016 0.000 0.216 4 L C -0.870 175.996 176.870 -0.008 0.000 1.074 4 L CA 1.962 56.788 54.840 -0.023 0.000 0.763 4 L CB -1.038 41.005 42.059 -0.028 0.000 0.890 4 L HN 0.387 nan 8.230 nan 0.000 0.434 5 P HA -0.178 nan 4.420 nan 0.000 0.216 5 P C 1.064 178.365 177.300 0.003 0.000 1.150 5 P CA 1.627 64.731 63.100 0.007 0.000 0.837 5 P CB -0.018 31.696 31.700 0.022 0.000 0.786 6 E N -0.804 119.399 120.200 0.005 0.000 2.107 6 E HA -0.075 4.265 4.350 -0.016 0.000 0.191 6 E C 1.948 178.548 176.600 -0.000 0.000 0.982 6 E CA 0.724 57.125 56.400 0.002 0.000 0.809 6 E CB -0.537 29.162 29.700 -0.000 0.000 0.756 6 E HN 0.031 nan 8.360 nan 0.000 0.459 7 V N 1.577 121.481 119.914 -0.016 0.000 2.343 7 V HA -0.261 3.849 4.120 -0.016 0.000 0.247 7 V C 2.360 178.440 176.094 -0.024 0.000 1.051 7 V CA 2.023 64.309 62.300 -0.023 0.000 1.036 7 V CB -0.441 31.342 31.823 -0.066 0.000 0.654 7 V HN 0.205 nan 8.190 nan 0.000 0.451 8 E N 0.671 120.856 120.200 -0.024 0.000 2.077 8 E HA -0.187 4.153 4.350 -0.016 0.000 0.193 8 E C 2.199 178.786 176.600 -0.022 0.000 0.989 8 E CA 2.143 58.528 56.400 -0.026 0.000 0.800 8 E CB -0.599 29.089 29.700 -0.020 0.000 0.746 8 E HN 0.583 nan 8.360 nan 0.000 0.452 9 T N 0.863 115.411 114.554 -0.010 0.000 2.652 9 T HA -0.141 4.199 4.350 -0.016 0.000 0.267 9 T C 1.934 176.635 174.700 0.001 0.000 1.039 9 T CA 1.683 63.782 62.100 -0.003 0.000 1.153 9 T CB -0.366 68.505 68.868 0.005 0.000 0.863 9 T HN 0.170 nan 8.240 nan 0.000 0.428 10 I N 0.718 121.296 120.570 0.013 0.000 2.151 10 I HA -0.250 3.910 4.170 -0.016 0.000 0.243 10 I C 2.858 178.964 176.117 -0.019 0.000 1.080 10 I CA 1.480 62.797 61.300 0.029 0.000 1.339 10 I CB -0.442 37.603 38.000 0.075 0.000 1.039 10 I HN 0.154 nan 8.210 nan 0.000 0.409 11 R N 1.220 121.686 120.500 -0.056 0.000 2.094 11 R HA -0.208 4.123 4.340 -0.016 0.000 0.239 11 R C 2.488 178.734 176.300 -0.091 0.000 1.137 11 R CA 1.835 57.865 56.100 -0.116 0.000 0.943 11 R CB -0.180 30.052 30.300 -0.112 0.000 0.850 11 R HN 0.333 nan 8.270 nan 0.000 0.433 12 R N -0.946 119.521 120.500 -0.055 0.000 2.092 12 R HA -0.046 4.284 4.340 -0.016 0.000 0.231 12 R C 2.236 178.517 176.300 -0.032 0.000 1.119 12 R CA 1.795 57.870 56.100 -0.042 0.000 0.970 12 R CB -0.212 30.072 30.300 -0.027 0.000 0.864 12 R HN 0.287 nan 8.270 nan 0.000 0.440 13 T N 1.286 115.829 114.554 -0.018 0.000 2.851 13 T HA -0.053 4.287 4.350 -0.016 0.000 0.262 13 T C 1.655 176.354 174.700 -0.002 0.000 1.043 13 T CA 0.649 62.748 62.100 -0.002 0.000 1.140 13 T CB -0.064 68.815 68.868 0.018 0.000 0.872 13 T HN 0.018 nan 8.240 nan 0.000 0.446 14 L N 1.163 122.380 121.223 -0.011 0.000 2.109 14 L HA 0.168 4.498 4.340 -0.016 0.000 0.207 14 L C 2.070 178.919 176.870 -0.035 0.000 1.086 14 L CA 1.039 55.876 54.840 -0.006 0.000 0.760 14 L CB -0.835 41.211 42.059 -0.021 0.000 0.910 14 L HN 0.147 nan 8.230 nan 0.000 0.437 15 L N 1.197 122.376 121.223 -0.073 0.000 1.978 15 L HA -0.149 4.181 4.340 -0.016 0.000 0.218 15 L C -0.626 176.207 176.870 -0.062 0.000 1.075 15 L CA 2.403 57.193 54.840 -0.083 0.000 0.767 15 L CB -2.003 40.001 42.059 -0.091 0.000 0.890 15 L HN 0.226 nan 8.230 nan 0.000 0.434 16 P HA -0.144 nan 4.420 nan 0.000 0.225 16 P C 1.924 179.197 177.300 -0.046 0.000 1.148 16 P CA 1.393 64.467 63.100 -0.043 0.000 0.779 16 P CB -0.085 31.597 31.700 -0.029 0.000 0.780 17 L N -0.779 120.423 121.223 -0.035 0.000 2.418 17 L HA 0.094 4.424 4.340 -0.016 0.000 0.218 17 L C 2.315 179.137 176.870 -0.080 0.000 1.125 17 L CA 0.828 55.651 54.840 -0.027 0.000 0.835 17 L CB -0.431 41.641 42.059 0.021 0.000 0.953 17 L HN -0.001 nan 8.230 nan 0.000 0.454 18 I N -5.834 114.668 120.570 -0.114 0.000 4.592 18 I HA 0.191 4.351 4.170 -0.016 0.000 0.329 18 I C 0.844 176.808 176.117 -0.255 0.000 1.309 18 I CA -0.280 60.866 61.300 -0.255 0.000 1.243 18 I CB 0.627 38.561 38.000 -0.110 0.000 1.241 18 I HN -0.194 nan 8.210 nan 0.000 0.434 19 V N 4.056 123.883 119.914 -0.145 0.000 2.694 19 V HA 0.312 4.422 4.120 -0.016 0.000 0.306 19 V C 1.517 177.533 176.094 -0.131 0.000 1.054 19 V CA 1.816 64.048 62.300 -0.115 0.000 1.161 19 V CB 0.246 32.023 31.823 -0.077 0.000 0.916 19 V HN 0.840 nan 8.190 nan 0.000 0.490 20 G N 4.483 113.218 108.800 -0.108 0.000 2.179 20 G HA2 -0.252 3.698 3.960 -0.016 0.000 0.260 20 G HA3 -0.252 3.698 3.960 -0.016 0.000 0.260 20 G C 0.296 175.125 174.900 -0.119 0.000 0.977 20 G CA 0.541 45.586 45.100 -0.091 0.000 0.641 20 G HN 0.736 nan 8.290 nan 0.000 0.533 21 K N 0.799 121.061 120.400 -0.229 0.000 2.185 21 K HA 0.520 4.830 4.320 -0.016 0.000 0.271 21 K C -0.170 176.376 176.600 -0.090 0.000 1.013 21 K CA 0.067 56.176 56.287 -0.297 0.000 0.943 21 K CB 0.900 32.867 32.500 -0.889 0.000 0.998 21 K HN 0.097 nan 8.250 nan 0.000 0.468 22 T N 2.538 117.141 114.554 0.081 0.000 2.797 22 T HA 0.352 4.692 4.350 -0.016 0.000 0.279 22 T C 0.313 175.214 174.700 0.335 0.000 0.991 22 T CA -0.663 61.539 62.100 0.170 0.000 0.979 22 T CB 0.588 69.515 68.868 0.098 0.000 0.943 22 T HN 0.336 nan 8.240 nan 0.000 0.444 23 I N 2.885 123.627 120.570 0.286 0.000 2.533 23 I HA 0.105 4.265 4.170 -0.016 0.000 0.284 23 I C 1.503 177.684 176.117 0.108 0.000 1.109 23 I CA 0.243 61.666 61.300 0.205 0.000 1.412 23 I CB 0.816 38.894 38.000 0.130 0.000 1.396 23 I HN 0.804 nan 8.210 nan 0.000 0.543 24 E N 3.284 123.527 120.200 0.071 0.000 2.372 24 E HA 0.026 4.366 4.350 -0.016 0.000 0.201 24 E C -0.240 176.366 176.600 0.010 0.000 0.938 24 E CA 0.237 56.664 56.400 0.044 0.000 0.944 24 E CB 0.683 30.416 29.700 0.055 0.000 0.937 24 E HN 0.660 nan 8.360 nan 0.000 0.495 25 D N -1.114 119.275 120.400 -0.019 0.000 2.609 25 D HA 0.292 4.922 4.640 -0.016 0.000 0.239 25 D C -1.764 174.492 176.300 -0.073 0.000 1.229 25 D CA -0.569 53.407 54.000 -0.039 0.000 0.808 25 D CB 2.435 43.213 40.800 -0.037 0.000 1.448 25 D HN -0.151 nan 8.370 nan 0.000 0.433 26 V N 2.540 122.397 119.914 -0.094 0.000 2.569 26 V HA 0.544 4.654 4.120 -0.016 0.000 0.301 26 V C -0.350 175.608 176.094 -0.228 0.000 1.044 26 V CA -0.714 61.479 62.300 -0.179 0.000 0.874 26 V CB 1.777 33.546 31.823 -0.089 0.000 1.002 26 V HN 0.407 nan 8.190 nan 0.000 0.424 27 R N 4.934 125.223 120.500 -0.352 0.000 2.445 27 R HA 0.765 5.095 4.340 -0.016 0.000 0.308 27 R C -1.265 174.535 176.300 -0.834 0.000 0.961 27 R CA -0.599 55.199 56.100 -0.504 0.000 0.862 27 R CB 2.316 32.396 30.300 -0.367 0.000 1.144 27 R HN 0.597 nan 8.270 nan 0.000 0.447 28 I N 3.303 123.367 120.570 -0.843 0.000 2.439 28 I HA 0.225 4.385 4.170 -0.016 0.000 0.285 28 I C -0.198 175.526 176.117 -0.655 0.000 1.021 28 I CA -0.393 60.513 61.300 -0.655 0.000 1.091 28 I CB 1.394 39.176 38.000 -0.363 0.000 1.242 28 I HN 0.600 nan 8.210 nan 0.000 0.439 29 F N 4.125 124.117 119.950 0.070 0.000 2.731 29 F HA 0.167 4.684 4.527 -0.016 0.000 0.298 29 F C 0.571 176.541 175.800 0.285 0.000 1.106 29 F CA -0.281 57.803 58.000 0.141 0.000 1.329 29 F CB 0.303 39.385 39.000 0.137 0.000 1.100 29 F HN 0.424 nan 8.300 nan 0.000 0.592 30 W N 2.958 124.311 121.300 0.089 0.000 2.533 30 W HA 0.261 4.911 4.660 -0.017 0.000 0.291 30 W C -2.495 173.976 176.519 -0.079 0.000 1.013 30 W CA -1.850 55.498 57.345 0.004 0.000 1.436 30 W CB 1.692 31.115 29.460 -0.062 0.000 1.291 30 W HN -0.139 nan 8.180 nan 0.000 0.396 31 P HA -0.199 nan 4.420 nan 0.000 0.218 31 P C 1.324 178.356 177.300 -0.445 0.000 1.148 31 P CA 1.734 64.574 63.100 -0.434 0.000 0.822 31 P CB 0.264 31.713 31.700 -0.419 0.000 0.784 32 N N -0.739 117.584 118.700 -0.628 0.000 2.519 32 N HA -0.103 4.627 4.740 -0.016 0.000 0.186 32 N C 1.434 176.868 175.510 -0.126 0.000 1.062 32 N CA 0.560 53.413 53.050 -0.329 0.000 0.910 32 N CB -0.637 37.709 38.487 -0.234 0.000 0.958 32 N HN -0.055 nan 8.380 nan 0.000 0.445 33 I N 0.529 121.075 120.570 -0.041 0.000 2.264 33 I HA -0.173 3.987 4.170 -0.016 0.000 0.248 33 I C 0.269 176.254 176.117 -0.219 0.000 1.111 33 I CA 0.561 61.843 61.300 -0.029 0.000 1.382 33 I CB -0.970 37.074 38.000 0.073 0.000 1.060 33 I HN 0.032 nan 8.210 nan 0.000 0.418 34 I N 2.077 122.429 120.570 -0.364 0.000 2.436 34 I HA 0.058 4.219 4.170 -0.016 0.000 0.289 34 I C 1.503 177.398 176.117 -0.370 0.000 1.083 34 I CA 0.334 61.317 61.300 -0.528 0.000 1.372 34 I CB 0.398 37.971 38.000 -0.712 0.000 1.408 34 I HN 0.124 nan 8.210 nan 0.000 0.516 35 R N 3.623 123.872 120.500 -0.418 0.000 2.250 35 R HA 0.196 4.526 4.340 -0.016 0.000 0.194 35 R C 0.308 176.469 176.300 -0.231 0.000 0.927 35 R CA 0.365 56.223 56.100 -0.404 0.000 1.052 35 R CB 0.237 30.121 30.300 -0.694 0.000 1.055 35 R HN 0.620 nan 8.270 nan 0.000 0.537 36 H N 0.188 119.074 119.070 -0.306 0.000 3.029 36 H HA 0.319 4.868 4.556 -0.012 0.000 0.358 36 H C -2.775 172.522 175.328 -0.052 0.000 1.129 36 H CA -1.898 54.057 56.048 -0.154 0.000 1.230 36 H CB 3.008 32.656 29.762 -0.189 0.000 1.827 36 H HN -0.234 nan 8.280 nan 0.000 0.530 37 P HA 0.066 nan 4.420 nan 0.000 0.270 37 P C 0.693 177.790 177.300 -0.338 0.000 1.221 37 P CA 0.112 62.756 63.100 -0.760 0.000 0.788 37 P CB 1.049 32.521 31.700 -0.379 0.000 0.904 38 R N 0.065 120.402 120.500 -0.271 0.000 2.148 38 R HA -0.070 4.260 4.340 -0.016 0.000 0.227 38 R C 0.622 176.835 176.300 -0.146 0.000 1.103 38 R CA 0.967 56.975 56.100 -0.153 0.000 0.983 38 R CB -0.264 29.981 30.300 -0.091 0.000 0.874 38 R HN 0.543 nan 8.270 nan 0.000 0.451 39 D N -0.044 120.276 120.400 -0.134 0.000 2.316 39 D HA 0.005 4.635 4.640 -0.016 0.000 0.245 39 D C 0.768 177.007 176.300 -0.102 0.000 1.171 39 D CA -0.073 53.860 54.000 -0.112 0.000 0.856 39 D CB 1.325 42.073 40.800 -0.086 0.000 1.090 39 D HN 0.051 nan 8.370 nan 0.000 0.476 40 S N 3.039 118.656 115.700 -0.139 0.000 2.419 40 S HA -0.185 4.276 4.470 -0.016 0.000 0.233 40 S C 1.374 175.953 174.600 -0.036 0.000 1.016 40 S CA 0.798 58.912 58.200 -0.143 0.000 0.974 40 S CB -0.207 62.850 63.200 -0.239 0.000 0.786 40 S HN 0.621 nan 8.310 nan 0.000 0.492 41 E N 1.607 121.775 120.200 -0.052 0.000 2.150 41 E HA -0.004 4.337 4.350 -0.016 0.000 0.193 41 E C 2.371 178.969 176.600 -0.003 0.000 0.985 41 E CA 0.939 57.320 56.400 -0.031 0.000 0.814 41 E CB -0.345 29.327 29.700 -0.047 0.000 0.752 41 E HN 0.738 nan 8.360 nan 0.000 0.466 42 A N 1.008 123.824 122.820 -0.007 0.000 1.897 42 A HA -0.137 4.173 4.320 -0.016 0.000 0.215 42 A C 1.930 179.525 177.584 0.019 0.000 1.181 42 A CA 0.685 52.715 52.037 -0.013 0.000 0.620 42 A CB -0.673 18.300 19.000 -0.046 0.000 0.821 42 A HN 0.326 nan 8.150 nan 0.000 0.443 43 F N 1.206 121.086 119.950 -0.116 0.000 2.065 43 F HA -0.192 4.325 4.527 -0.017 0.000 0.298 43 F C 2.511 178.277 175.800 -0.056 0.000 1.112 43 F CA 1.737 59.681 58.000 -0.093 0.000 1.212 43 F CB -0.353 38.580 39.000 -0.110 0.000 0.975 43 F HN 0.258 nan 8.300 nan 0.000 0.476 44 A N 0.481 123.432 122.820 0.219 0.000 1.877 44 A HA -0.096 4.214 4.320 -0.016 0.000 0.216 44 A C 2.393 179.963 177.584 -0.023 0.000 1.186 44 A CA 1.957 54.041 52.037 0.078 0.000 0.620 44 A CB -1.668 17.357 19.000 0.041 0.000 0.822 44 A HN 0.566 nan 8.150 nan 0.000 0.443 45 A N 0.651 123.459 122.820 -0.019 0.000 1.933 45 A HA -0.195 4.115 4.320 -0.016 0.000 0.218 45 A C 2.238 179.796 177.584 -0.044 0.000 1.175 45 A CA 1.842 53.861 52.037 -0.029 0.000 0.628 45 A CB -0.556 18.430 19.000 -0.024 0.000 0.814 45 A HN 0.729 nan 8.150 nan 0.000 0.444 46 R N -0.945 119.513 120.500 -0.070 0.000 2.148 46 R HA 0.083 4.414 4.340 -0.016 0.000 0.223 46 R C 1.781 178.028 176.300 -0.087 0.000 1.088 46 R CA 1.552 57.606 56.100 -0.076 0.000 0.985 46 R CB -0.418 29.830 30.300 -0.087 0.000 0.880 46 R HN 0.471 nan 8.270 nan 0.000 0.451 47 M N 1.081 120.607 119.600 -0.123 0.000 2.349 47 M HA 0.133 4.604 4.480 -0.016 0.000 0.266 47 M C 0.572 176.854 176.300 -0.030 0.000 1.076 47 M CA 0.573 55.812 55.300 -0.101 0.000 1.126 47 M CB 0.083 32.598 32.600 -0.143 0.000 1.392 47 M HN 0.035 nan 8.290 nan 0.000 0.440 48 I N 1.015 121.572 120.570 -0.021 0.000 2.752 48 I HA -0.077 4.083 4.170 -0.016 0.000 0.289 48 I C 1.357 177.480 176.117 0.011 0.000 1.197 48 I CA 0.789 62.091 61.300 0.003 0.000 1.432 48 I CB 0.160 38.158 38.000 -0.003 0.000 1.359 48 I HN 0.596 nan 8.210 nan 0.000 0.571 49 G N 4.026 112.844 108.800 0.030 0.000 2.217 49 G HA2 -0.225 3.725 3.960 -0.016 0.000 0.246 49 G HA3 -0.225 3.725 3.960 -0.016 0.000 0.246 49 G C 0.218 175.139 174.900 0.034 0.000 0.990 49 G CA -0.434 44.685 45.100 0.031 0.000 0.627 49 G HN 0.607 nan 8.290 nan 0.000 0.522 50 Q N 0.925 120.745 119.800 0.034 0.000 2.259 50 Q HA 0.538 4.868 4.340 -0.016 0.000 0.249 50 Q C -0.308 175.727 176.000 0.058 0.000 0.914 50 Q CA 0.174 55.996 55.803 0.032 0.000 0.904 50 Q CB 1.152 29.897 28.738 0.013 0.000 1.213 50 Q HN 0.227 nan 8.270 nan 0.000 0.428 51 T N 1.255 115.834 114.554 0.041 0.000 2.867 51 T HA 0.277 4.617 4.350 -0.016 0.000 0.282 51 T C -0.143 174.573 174.700 0.026 0.000 1.000 51 T CA -0.636 61.486 62.100 0.037 0.000 1.042 51 T CB 1.103 69.979 68.868 0.014 0.000 0.973 51 T HN 0.260 nan 8.240 nan 0.000 0.465 52 V N 5.047 124.971 119.914 0.017 0.000 2.470 52 V HA 0.179 4.289 4.120 -0.016 0.000 0.276 52 V C 1.236 177.320 176.094 -0.017 0.000 1.040 52 V CA -0.034 62.273 62.300 0.011 0.000 1.008 52 V CB 0.596 32.418 31.823 -0.002 0.000 0.990 52 V HN 0.760 nan 8.190 nan 0.000 0.477 53 R N 3.095 123.592 120.500 -0.005 0.000 2.287 53 R HA 0.371 4.702 4.340 -0.016 0.000 0.197 53 R C 0.663 176.947 176.300 -0.026 0.000 0.900 53 R CA 0.688 56.778 56.100 -0.017 0.000 1.052 53 R CB 1.080 31.375 30.300 -0.008 0.000 1.117 53 R HN 0.789 nan 8.270 nan 0.000 0.568 54 G N 0.544 109.328 108.800 -0.027 0.000 2.623 54 G HA2 0.496 4.447 3.960 -0.016 0.000 0.290 54 G HA3 0.496 4.447 3.960 -0.016 0.000 0.290 54 G C -2.218 172.627 174.900 -0.091 0.000 1.437 54 G CA -0.462 44.606 45.100 -0.052 0.000 0.798 54 G HN -0.020 nan 8.290 nan 0.000 0.488 55 L N 0.167 121.305 121.223 -0.142 0.000 2.528 55 L HA 0.660 4.990 4.340 -0.016 0.000 0.267 55 L C -0.601 176.149 176.870 -0.200 0.000 0.961 55 L CA -0.503 54.178 54.840 -0.266 0.000 0.866 55 L CB 1.699 43.526 42.059 -0.387 0.000 1.248 55 L HN 0.700 nan 8.230 nan 0.000 0.404 56 E N 3.355 123.448 120.200 -0.178 0.000 2.281 56 E HA 0.621 4.961 4.350 -0.016 0.000 0.262 56 E C -1.204 175.338 176.600 -0.096 0.000 0.933 56 E CA -1.091 55.245 56.400 -0.105 0.000 0.809 56 E CB 2.657 32.322 29.700 -0.058 0.000 1.242 56 E HN 0.451 nan 8.360 nan 0.000 0.418 57 R N 1.434 121.905 120.500 -0.049 0.000 2.599 57 R HA 0.392 4.722 4.340 -0.016 0.000 0.295 57 R C -1.063 175.256 176.300 0.032 0.000 0.963 57 R CA -0.693 55.400 56.100 -0.012 0.000 0.883 57 R CB 1.032 31.317 30.300 -0.026 0.000 1.171 57 R HN 0.317 nan 8.270 nan 0.000 0.450 58 R N 2.643 123.200 120.500 0.094 0.000 2.473 58 R HA 0.301 4.631 4.340 -0.016 0.000 0.303 58 R C 0.131 176.560 176.300 0.215 0.000 1.002 58 R CA 0.365 56.541 56.100 0.126 0.000 0.884 58 R CB 1.494 31.857 30.300 0.105 0.000 1.173 58 R HN 1.028 nan 8.270 nan 0.000 0.464 59 G N 3.448 112.330 108.800 0.137 0.000 2.591 59 G HA2 -0.400 3.550 3.960 -0.016 0.000 0.298 59 G HA3 -0.400 3.550 3.960 -0.016 0.000 0.298 59 G C 0.453 175.362 174.900 0.015 0.000 1.195 59 G CA 0.489 45.655 45.100 0.110 0.000 0.989 59 G HN 0.562 nan 8.290 nan 0.000 0.551 60 K N 0.165 120.503 120.400 -0.103 0.000 2.387 60 K HA 0.341 4.651 4.320 -0.016 0.000 0.198 60 K C 0.128 176.404 176.600 -0.540 0.000 1.022 60 K CA -0.277 55.812 56.287 -0.329 0.000 1.128 60 K CB 0.129 32.384 32.500 -0.408 0.000 0.853 60 K HN 0.251 nan 8.250 nan 0.000 0.523 61 F N 1.201 121.092 119.950 -0.098 0.000 2.399 61 F HA 0.233 4.754 4.527 -0.010 0.000 0.342 61 F C 0.493 176.279 175.800 -0.023 0.000 1.106 61 F CA -0.733 57.252 58.000 -0.025 0.000 1.196 61 F CB 0.609 39.658 39.000 0.081 0.000 1.163 61 F HN -0.235 nan 8.300 nan 0.000 0.547 62 L N 3.463 124.810 121.223 0.208 0.000 2.295 62 L HA 0.407 4.737 4.340 -0.016 0.000 0.285 62 L C -0.141 176.809 176.870 0.133 0.000 1.035 62 L CA -0.728 54.148 54.840 0.060 0.000 0.806 62 L CB 1.592 43.627 42.059 -0.040 0.000 1.214 62 L HN 0.545 nan 8.230 nan 0.000 0.426 63 K N 4.186 124.583 120.400 -0.005 0.000 2.404 63 K HA 0.376 4.686 4.320 -0.016 0.000 0.257 63 K C -1.177 175.396 176.600 -0.045 0.000 1.026 63 K CA -0.513 55.811 56.287 0.062 0.000 0.951 63 K CB 0.548 33.069 32.500 0.037 0.000 1.203 63 K HN 0.286 nan 8.250 nan 0.000 0.446 64 F N 5.050 124.988 119.950 -0.022 0.000 2.471 64 F HA 0.193 4.709 4.527 -0.017 0.000 0.365 64 F C 0.301 176.072 175.800 -0.049 0.000 1.095 64 F CA -0.593 57.366 58.000 -0.068 0.000 1.174 64 F CB 0.562 39.480 39.000 -0.136 0.000 1.105 64 F HN 0.211 nan 8.300 nan 0.000 0.535 65 L N 5.719 126.991 121.223 0.083 0.000 2.264 65 L HA 0.433 4.763 4.340 -0.016 0.000 0.289 65 L C -0.009 176.888 176.870 0.045 0.000 1.044 65 L CA -0.264 54.606 54.840 0.049 0.000 0.807 65 L CB 0.624 42.690 42.059 0.012 0.000 1.192 65 L HN 0.607 nan 8.230 nan 0.000 0.425 66 L N 1.236 122.481 121.223 0.037 0.000 2.693 66 L HA 0.431 4.761 4.340 -0.016 0.000 0.253 66 L C 0.869 177.748 176.870 0.015 0.000 1.155 66 L CA -0.914 53.940 54.840 0.023 0.000 1.026 66 L CB 0.435 42.499 42.059 0.010 0.000 1.817 66 L HN 0.473 nan 8.230 nan 0.000 0.556 67 D N -0.248 120.159 120.400 0.012 0.000 2.077 67 D HA -0.139 4.491 4.640 -0.016 0.000 0.196 67 D C 1.923 178.229 176.300 0.010 0.000 0.986 67 D CA 1.677 55.683 54.000 0.009 0.000 0.829 67 D CB 0.126 40.932 40.800 0.009 0.000 0.983 67 D HN 0.401 nan 8.370 nan 0.000 0.453 68 R N -0.129 120.377 120.500 0.010 0.000 2.191 68 R HA 0.035 4.365 4.340 -0.016 0.000 0.196 68 R C -0.206 176.107 176.300 0.022 0.000 0.991 68 R CA 0.234 56.342 56.100 0.014 0.000 1.075 68 R CB 0.626 30.933 30.300 0.011 0.000 1.040 68 R HN -0.067 nan 8.270 nan 0.000 0.526 69 D N 0.142 120.552 120.400 0.017 0.000 2.326 69 D HA 0.458 5.088 4.640 -0.016 0.000 0.248 69 D C -1.207 175.117 176.300 0.040 0.000 1.001 69 D CA -0.289 53.728 54.000 0.028 0.000 0.961 69 D CB 1.981 42.776 40.800 -0.009 0.000 1.183 69 D HN 0.319 nan 8.370 nan 0.000 0.502 70 A N 0.923 123.787 122.820 0.074 0.000 2.342 70 A HA 0.536 4.846 4.320 -0.016 0.000 0.323 70 A C -1.053 176.600 177.584 0.115 0.000 1.125 70 A CA -0.634 51.461 52.037 0.097 0.000 0.785 70 A CB 0.913 19.977 19.000 0.107 0.000 1.221 70 A HN 0.398 nan 8.150 nan 0.000 0.463 71 L N 4.166 125.465 121.223 0.128 0.000 2.264 71 L HA 0.565 4.895 4.340 -0.016 0.000 0.289 71 L C -1.054 175.997 176.870 0.301 0.000 1.044 71 L CA -0.289 54.642 54.840 0.151 0.000 0.807 71 L CB 0.661 42.698 42.059 -0.036 0.000 1.192 71 L HN 0.500 nan 8.230 nan 0.000 0.425 72 I N 4.394 125.156 120.570 0.319 0.000 2.321 72 I HA 0.416 4.576 4.170 -0.016 0.000 0.291 72 I C 0.177 176.561 176.117 0.444 0.000 0.998 72 I CA -0.141 61.366 61.300 0.345 0.000 1.227 72 I CB 0.772 38.902 38.000 0.216 0.000 1.368 72 I HN 0.695 nan 8.210 nan 0.000 0.466 73 S N 6.399 122.401 115.700 0.503 0.000 2.521 73 S HA 0.524 4.984 4.470 -0.016 0.000 0.295 73 S C -1.149 173.724 174.600 0.455 0.000 1.098 73 S CA -0.430 58.052 58.200 0.470 0.000 0.999 73 S CB 1.361 64.889 63.200 0.547 0.000 1.034 73 S HN 0.646 nan 8.310 nan 0.000 0.483 74 H N 4.861 124.075 119.070 0.240 0.000 2.609 74 H HA 0.443 4.988 4.556 -0.018 0.000 0.344 74 H C 0.213 175.552 175.328 0.018 0.000 1.040 74 H CA -0.471 55.620 56.048 0.071 0.000 1.216 74 H CB 1.547 31.281 29.762 -0.047 0.000 1.529 74 H HN 0.671 nan 8.280 nan 0.000 0.519 75 L N 3.848 125.152 121.223 0.135 0.000 2.509 75 L HA 0.096 4.426 4.340 -0.016 0.000 0.222 75 L C 1.627 178.667 176.870 0.283 0.000 1.123 75 L CA 0.163 55.121 54.840 0.197 0.000 0.856 75 L CB -0.024 42.122 42.059 0.145 0.000 0.985 75 L HN 0.644 nan 8.230 nan 0.000 0.456 76 R N -1.026 119.738 120.500 0.440 0.000 3.657 76 R HA -0.307 4.024 4.340 -0.016 0.000 0.533 76 R C 1.411 177.823 176.300 0.187 0.000 0.241 76 R CA 1.937 58.237 56.100 0.334 0.000 1.659 76 R CB -1.080 29.387 30.300 0.280 0.000 0.920 76 R HN 0.077 nan 8.270 nan 0.000 0.599 77 M N 0.480 120.177 119.600 0.161 0.000 2.334 77 M HA 0.017 4.487 4.480 -0.016 0.000 0.266 77 M C 1.218 177.552 176.300 0.056 0.000 1.082 77 M CA 1.750 57.093 55.300 0.072 0.000 1.141 77 M CB -0.503 32.120 32.600 0.039 0.000 1.380 77 M HN 0.445 nan 8.290 nan 0.000 0.440 78 E N -0.637 119.613 120.200 0.085 0.000 2.601 78 E HA 0.240 4.580 4.350 -0.016 0.000 0.219 78 E C 0.824 177.462 176.600 0.064 0.000 0.964 78 E CA -0.298 56.129 56.400 0.045 0.000 1.050 78 E CB 0.721 30.420 29.700 -0.001 0.000 1.068 78 E HN 0.341 nan 8.360 nan 0.000 0.496 79 G N 1.341 110.229 108.800 0.147 0.000 2.544 79 G HA2 0.332 4.282 3.960 -0.016 0.000 0.242 79 G HA3 0.332 4.282 3.960 -0.016 0.000 0.242 79 G C -0.221 174.752 174.900 0.121 0.000 1.247 79 G CA -0.158 45.068 45.100 0.210 0.000 0.840 79 G HN -0.023 nan 8.290 nan 0.000 0.578 80 R N -0.140 120.390 120.500 0.051 0.000 2.668 80 R HA 0.336 4.666 4.340 -0.016 0.000 0.272 80 R C -1.671 174.650 176.300 0.036 0.000 1.019 80 R CA -0.749 55.388 56.100 0.062 0.000 0.894 80 R CB 2.120 32.443 30.300 0.037 0.000 1.228 80 R HN 0.605 nan 8.270 nan 0.000 0.460 81 Y N 0.127 120.563 120.300 0.226 0.000 2.446 81 Y HA 0.721 5.261 4.550 -0.017 0.000 0.338 81 Y C -0.024 175.984 175.900 0.180 0.000 1.055 81 Y CA -0.581 57.669 58.100 0.251 0.000 1.101 81 Y CB 2.447 41.086 38.460 0.298 0.000 1.221 81 Y HN 0.672 nan 8.280 nan 0.000 0.460 82 A N 1.902 124.949 122.820 0.378 0.000 2.515 82 A HA 0.782 5.092 4.320 -0.016 0.000 0.298 82 A C -1.898 175.844 177.584 0.264 0.000 1.059 82 A CA -0.681 51.507 52.037 0.252 0.000 0.698 82 A CB 1.285 20.382 19.000 0.161 0.000 1.289 82 A HN 0.443 nan 8.150 nan 0.000 0.404 83 V N 1.045 121.087 119.914 0.212 0.000 2.417 83 V HA 0.816 4.927 4.120 -0.016 0.000 0.291 83 V C 0.394 176.585 176.094 0.161 0.000 1.024 83 V CA 0.476 62.906 62.300 0.216 0.000 0.861 83 V CB 0.870 32.811 31.823 0.196 0.000 0.985 83 V HN 1.649 nan 8.190 nan 0.000 0.436 84 A N 3.322 126.239 122.820 0.161 0.000 2.581 84 A HA 0.792 5.102 4.320 -0.016 0.000 0.290 84 A C -0.458 177.195 177.584 0.115 0.000 1.119 84 A CA -0.466 51.641 52.037 0.116 0.000 0.670 84 A CB 1.595 20.650 19.000 0.092 0.000 1.280 84 A HN 0.717 nan 8.150 nan 0.000 0.425 85 S N -0.170 115.580 115.700 0.085 0.000 2.565 85 S HA 0.439 4.899 4.470 -0.016 0.000 0.276 85 S C 1.359 175.999 174.600 0.068 0.000 1.326 85 S CA 0.234 58.480 58.200 0.077 0.000 1.045 85 S CB 0.912 64.146 63.200 0.056 0.000 0.918 85 S HN 1.948 nan 8.310 nan 0.000 0.505 86 A N 4.848 127.710 122.820 0.070 0.000 2.125 86 A HA 0.047 4.357 4.320 -0.016 0.000 0.219 86 A C 1.756 179.362 177.584 0.038 0.000 1.156 86 A CA 1.022 53.091 52.037 0.054 0.000 0.671 86 A CB -0.577 18.456 19.000 0.055 0.000 0.794 86 A HN 0.872 nan 8.150 nan 0.000 0.459 87 L N -0.757 120.487 121.223 0.035 0.000 2.492 87 L HA 0.067 4.397 4.340 -0.016 0.000 0.223 87 L C 0.308 177.187 176.870 0.015 0.000 1.132 87 L CA 0.164 55.018 54.840 0.024 0.000 0.850 87 L CB -0.205 41.869 42.059 0.024 0.000 0.966 87 L HN 0.229 nan 8.230 nan 0.000 0.454 88 E N 0.277 120.487 120.200 0.017 0.000 2.222 88 E HA 0.378 4.718 4.350 -0.016 0.000 0.272 88 E C -2.156 174.442 176.600 -0.004 0.000 0.982 88 E CA -2.288 54.116 56.400 0.008 0.000 0.842 88 E CB 0.821 30.529 29.700 0.014 0.000 1.144 88 E HN -0.143 nan 8.360 nan 0.000 0.397 89 P HA 0.083 nan 4.420 nan 0.000 0.268 89 P C -0.135 177.139 177.300 -0.044 0.000 1.205 89 P CA -0.002 63.074 63.100 -0.039 0.000 0.771 89 P CB 0.409 32.082 31.700 -0.046 0.000 0.858 90 L N 1.972 123.155 121.223 -0.068 0.000 2.483 90 L HA 0.056 4.386 4.340 -0.016 0.000 0.275 90 L C 1.051 177.863 176.870 -0.096 0.000 1.220 90 L CA -0.138 54.655 54.840 -0.078 0.000 0.833 90 L CB -0.052 41.934 42.059 -0.122 0.000 1.102 90 L HN 0.390 nan 8.230 nan 0.000 0.490 91 E N 2.486 122.636 120.200 -0.084 0.000 2.404 91 E HA 0.129 4.469 4.350 -0.016 0.000 0.261 91 E C -2.195 174.306 176.600 -0.164 0.000 1.074 91 E CA -1.148 55.194 56.400 -0.097 0.000 0.917 91 E CB 0.030 29.690 29.700 -0.067 0.000 0.965 91 E HN 0.303 nan 8.360 nan 0.000 0.433 92 P HA -0.060 nan 4.420 nan 0.000 0.268 92 P C -0.800 176.282 177.300 -0.364 0.000 1.208 92 P CA 0.452 63.333 63.100 -0.366 0.000 0.777 92 P CB 0.360 31.825 31.700 -0.393 0.000 0.875 93 H N -2.211 116.720 119.070 -0.232 0.000 2.903 93 H HA -0.119 4.428 4.556 -0.016 0.000 0.285 93 H C -0.460 174.415 175.328 -0.754 0.000 1.231 93 H CA 0.792 56.618 56.048 -0.370 0.000 1.135 93 H CB -2.644 26.965 29.762 -0.254 0.000 1.328 93 H HN 0.337 nan 8.280 nan 0.000 0.388 94 T N 1.593 115.870 114.554 -0.461 0.000 2.761 94 T HA 0.184 4.524 4.350 -0.016 0.000 0.296 94 T C 1.220 175.773 174.700 -0.245 0.000 0.934 94 T CA -0.341 61.523 62.100 -0.394 0.000 1.091 94 T CB 0.904 69.676 68.868 -0.161 0.000 0.896 94 T HN 0.377 nan 8.240 nan 0.000 0.515 95 H N 1.345 120.475 119.070 0.099 0.000 2.681 95 H HA 0.361 4.907 4.556 -0.017 0.000 0.268 95 H C 0.245 175.713 175.328 0.233 0.000 0.967 95 H CA 0.251 56.456 56.048 0.261 0.000 1.233 95 H CB 0.753 30.650 29.762 0.225 0.000 1.445 95 H HN 0.275 nan 8.280 nan 0.000 0.494 96 V N 1.495 121.565 119.914 0.259 0.000 2.777 96 V HA 0.337 4.447 4.120 -0.016 0.000 0.306 96 V C -0.663 175.378 176.094 -0.089 0.000 1.112 96 V CA -0.838 61.440 62.300 -0.037 0.000 0.917 96 V CB 3.043 34.845 31.823 -0.035 0.000 1.018 96 V HN -0.153 nan 8.190 nan 0.000 0.426 97 V N 4.390 124.126 119.914 -0.298 0.000 2.531 97 V HA 0.561 4.672 4.120 -0.016 0.000 0.301 97 V C -1.068 174.742 176.094 -0.473 0.000 1.034 97 V CA -0.510 61.673 62.300 -0.195 0.000 0.865 97 V CB 1.887 33.728 31.823 0.030 0.000 0.995 97 V HN 0.698 nan 8.190 nan 0.000 0.424 98 F N 2.929 122.798 119.950 -0.136 0.000 2.385 98 F HA 0.456 4.974 4.527 -0.015 0.000 0.360 98 F C 0.550 175.991 175.800 -0.598 0.000 1.122 98 F CA -0.473 57.318 58.000 -0.348 0.000 1.090 98 F CB 0.870 39.622 39.000 -0.413 0.000 1.150 98 F HN 0.349 nan 8.300 nan 0.000 0.472 99 C N 4.568 123.683 119.300 -0.309 0.000 2.369 99 C HA 0.540 4.990 4.460 -0.016 0.000 0.358 99 C C 0.061 174.868 174.990 -0.306 0.000 1.274 99 C CA -0.917 57.941 59.018 -0.267 0.000 1.935 99 C CB -0.809 26.878 27.740 -0.089 0.000 2.431 99 C HN 0.535 nan 8.230 nan 0.000 0.545 100 F N 1.025 121.031 119.950 0.093 0.000 2.440 100 F HA 0.383 4.899 4.527 -0.017 0.000 0.328 100 F C 1.911 177.742 175.800 0.052 0.000 1.070 100 F CA -0.807 57.234 58.000 0.069 0.000 1.011 100 F CB 0.694 39.733 39.000 0.065 0.000 1.226 100 F HN 0.672 nan 8.300 nan 0.000 0.491 101 T N -3.325 111.381 114.554 0.254 0.000 3.051 101 T HA -0.153 4.187 4.350 -0.016 0.000 0.269 101 T C 0.857 175.629 174.700 0.121 0.000 1.127 101 T CA 1.204 63.389 62.100 0.142 0.000 1.107 101 T CB -0.527 68.403 68.868 0.103 0.000 0.898 101 T HN 0.606 nan 8.240 nan 0.000 0.517 102 D N 0.740 121.228 120.400 0.146 0.000 2.325 102 D HA 0.224 4.854 4.640 -0.016 0.000 0.225 102 D C 1.582 177.948 176.300 0.110 0.000 1.096 102 D CA 0.346 54.407 54.000 0.102 0.000 0.844 102 D CB -0.719 40.124 40.800 0.071 0.000 0.925 102 D HN 0.541 nan 8.370 nan 0.000 0.513 103 G N 0.235 109.113 108.800 0.130 0.000 2.179 103 G HA2 -0.293 3.658 3.960 -0.016 0.000 0.260 103 G HA3 -0.293 3.658 3.960 -0.016 0.000 0.260 103 G C 0.413 175.393 174.900 0.134 0.000 0.977 103 G CA 0.582 45.747 45.100 0.109 0.000 0.641 103 G HN 0.837 nan 8.290 nan 0.000 0.533 104 S N -0.850 114.973 115.700 0.204 0.000 2.693 104 S HA 0.812 5.272 4.470 -0.016 0.000 0.276 104 S C -0.303 174.495 174.600 0.330 0.000 1.192 104 S CA -0.236 58.116 58.200 0.254 0.000 0.994 104 S CB 2.512 65.866 63.200 0.256 0.000 1.012 104 S HN 0.434 nan 8.310 nan 0.000 0.550 105 E N -0.387 119.989 120.200 0.293 0.000 2.331 105 E HA 0.451 4.792 4.350 -0.016 0.000 0.275 105 E C -1.814 174.951 176.600 0.276 0.000 0.895 105 E CA -0.796 55.693 56.400 0.147 0.000 0.753 105 E CB 2.079 31.836 29.700 0.094 0.000 1.216 105 E HN 0.504 nan 8.360 nan 0.000 0.434 106 L N 2.723 124.079 121.223 0.221 0.000 2.272 106 L HA 0.448 4.778 4.340 -0.016 0.000 0.289 106 L C -1.046 176.081 176.870 0.428 0.000 1.032 106 L CA -0.017 55.063 54.840 0.401 0.000 0.810 106 L CB 0.574 42.888 42.059 0.425 0.000 1.205 106 L HN 0.438 nan 8.230 nan 0.000 0.422 107 R N 4.590 125.345 120.500 0.425 0.000 2.562 107 R HA 0.368 4.698 4.340 -0.016 0.000 0.298 107 R C -1.587 174.952 176.300 0.399 0.000 0.961 107 R CA -0.656 55.645 56.100 0.336 0.000 0.881 107 R CB 1.781 32.191 30.300 0.184 0.000 1.159 107 R HN 0.658 nan 8.270 nan 0.000 0.450 108 Y N 3.843 124.233 120.300 0.150 0.000 2.331 108 Y HA 0.406 4.948 4.550 -0.014 0.000 0.338 108 Y C -0.537 175.318 175.900 -0.076 0.000 0.976 108 Y CA -0.768 57.266 58.100 -0.111 0.000 1.137 108 Y CB 0.825 39.198 38.460 -0.145 0.000 1.172 108 Y HN 0.589 nan 8.280 nan 0.000 0.478 109 R N 3.963 124.052 120.500 -0.685 0.000 2.807 109 R HA 0.667 4.997 4.340 -0.016 0.000 0.276 109 R C -2.125 173.767 176.300 -0.681 0.000 0.979 109 R CA -0.945 54.731 56.100 -0.707 0.000 0.928 109 R CB 2.166 32.268 30.300 -0.330 0.000 1.191 109 R HN 0.627 nan 8.270 nan 0.000 0.471 110 D N 2.179 122.295 120.400 -0.473 0.000 2.484 110 D HA -0.026 4.604 4.640 -0.016 0.000 0.206 110 D C 0.125 176.387 176.300 -0.063 0.000 1.322 110 D CA -0.529 53.368 54.000 -0.171 0.000 0.913 110 D CB 2.291 43.062 40.800 -0.048 0.000 1.559 110 D HN 0.314 nan 8.370 nan 0.000 0.565 111 V N 4.443 124.229 119.914 -0.214 0.000 2.453 111 V HA -0.191 3.919 4.120 -0.016 0.000 0.252 111 V C 1.975 177.889 176.094 -0.300 0.000 1.068 111 V CA 2.229 64.228 62.300 -0.501 0.000 1.070 111 V CB -0.107 31.435 31.823 -0.468 0.000 0.664 111 V HN 0.441 nan 8.190 nan 0.000 0.461 112 R N 0.302 120.718 120.500 -0.140 0.000 2.276 112 R HA 0.136 4.466 4.340 -0.016 0.000 0.196 112 R C 1.353 177.635 176.300 -0.030 0.000 0.961 112 R CA 0.608 56.637 56.100 -0.119 0.000 1.024 112 R CB -0.356 29.872 30.300 -0.120 0.000 0.940 112 R HN 0.539 nan 8.270 nan 0.000 0.480 113 K N -1.079 119.338 120.400 0.028 0.000 3.077 113 K HA -0.222 4.089 4.320 -0.016 0.000 0.264 113 K C -0.524 176.174 176.600 0.163 0.000 1.008 113 K CA 0.591 56.826 56.287 -0.086 0.000 0.740 113 K CB -1.226 30.985 32.500 -0.482 0.000 1.273 113 K HN 0.247 nan 8.250 nan 0.000 0.477 114 F N -1.080 118.914 119.950 0.073 0.000 2.706 114 F HA 0.336 4.854 4.527 -0.014 0.000 0.313 114 F C 1.242 177.113 175.800 0.117 0.000 1.096 114 F CA 0.210 58.251 58.000 0.069 0.000 1.219 114 F CB 0.706 39.730 39.000 0.039 0.000 1.051 114 F HN 0.159 nan 8.300 nan 0.000 0.568 115 G N 0.114 109.076 108.800 0.269 0.000 2.547 115 G HA2 0.475 4.425 3.960 -0.016 0.000 0.291 115 G HA3 0.475 4.425 3.960 -0.016 0.000 0.291 115 G C -0.664 174.236 174.900 0.001 0.000 1.211 115 G CA 0.140 45.315 45.100 0.124 0.000 0.950 115 G HN 0.210 nan 8.290 nan 0.000 0.504 116 T N -2.538 112.013 114.554 -0.004 0.000 2.903 116 T HA 0.715 5.055 4.350 -0.016 0.000 0.299 116 T C -0.525 174.222 174.700 0.079 0.000 1.093 116 T CA -0.815 61.293 62.100 0.013 0.000 1.002 116 T CB 1.867 70.791 68.868 0.093 0.000 1.127 116 T HN 0.424 nan 8.240 nan 0.000 0.488 117 M N 1.871 121.472 119.600 0.000 0.000 2.386 117 M HA 0.482 4.952 4.480 -0.016 0.000 0.293 117 M C -1.570 174.783 176.300 0.088 0.000 1.120 117 M CA -0.588 54.799 55.300 0.145 0.000 0.909 117 M CB 2.407 35.080 32.600 0.120 0.000 1.661 117 M HN 0.806 nan 8.290 nan 0.000 0.452 118 H N 0.399 119.624 119.070 0.257 0.000 2.679 118 H HA 0.724 5.273 4.556 -0.012 0.000 0.360 118 H C -1.272 174.147 175.328 0.152 0.000 1.105 118 H CA -0.623 55.532 56.048 0.178 0.000 1.196 118 H CB 2.155 32.008 29.762 0.152 0.000 1.636 118 H HN 0.344 nan 8.280 nan 0.000 0.531 119 V N 3.841 123.824 119.914 0.114 0.000 2.588 119 V HA 0.435 4.545 4.120 -0.016 0.000 0.304 119 V C -1.145 174.832 176.094 -0.195 0.000 1.042 119 V CA -0.672 61.620 62.300 -0.013 0.000 0.877 119 V CB 0.870 32.592 31.823 -0.168 0.000 0.996 119 V HN 0.683 nan 8.190 nan 0.000 0.425 120 Y N 1.266 121.643 120.300 0.129 0.000 2.615 120 Y HA 0.727 5.275 4.550 -0.004 0.000 0.341 120 Y C 0.528 176.453 175.900 0.041 0.000 1.089 120 Y CA -0.936 57.215 58.100 0.085 0.000 1.049 120 Y CB 1.602 40.059 38.460 -0.006 0.000 1.296 120 Y HN 0.726 nan 8.280 nan 0.000 0.470 121 A N 1.493 124.443 122.820 0.216 0.000 2.565 121 A HA 0.049 4.359 4.320 -0.016 0.000 0.237 121 A C 1.209 178.852 177.584 0.097 0.000 1.053 121 A CA 0.022 52.128 52.037 0.115 0.000 0.755 121 A CB 0.145 19.196 19.000 0.085 0.000 0.980 121 A HN 0.961 nan 8.150 nan 0.000 0.506 122 K N 0.879 121.316 120.400 0.061 0.000 2.074 122 K HA -0.197 4.114 4.320 -0.016 0.000 0.209 122 K C 1.865 178.474 176.600 0.014 0.000 1.048 122 K CA 1.832 58.144 56.287 0.042 0.000 0.926 122 K CB -0.029 32.487 32.500 0.026 0.000 0.713 122 K HN 0.939 nan 8.250 nan 0.000 0.444 123 E N 0.840 121.044 120.200 0.006 0.000 2.333 123 E HA -0.212 4.128 4.350 -0.016 0.000 0.198 123 E C 1.231 177.806 176.600 -0.043 0.000 1.007 123 E CA 1.260 57.651 56.400 -0.015 0.000 0.845 123 E CB -0.028 29.666 29.700 -0.009 0.000 0.766 123 E HN 0.414 nan 8.360 nan 0.000 0.507 124 E N 0.311 120.481 120.200 -0.050 0.000 2.276 124 E HA 0.110 4.451 4.350 -0.016 0.000 0.193 124 E C 2.006 178.456 176.600 -0.250 0.000 0.983 124 E CA 0.519 56.839 56.400 -0.134 0.000 0.861 124 E CB 0.132 29.764 29.700 -0.115 0.000 0.817 124 E HN 0.355 nan 8.360 nan 0.000 0.485 125 A N 1.878 124.600 122.820 -0.163 0.000 1.917 125 A HA -0.235 4.075 4.320 -0.016 0.000 0.219 125 A C 1.639 179.080 177.584 -0.239 0.000 1.182 125 A CA 1.879 53.802 52.037 -0.189 0.000 0.633 125 A CB -0.390 18.606 19.000 -0.007 0.000 0.819 125 A HN 0.106 nan 8.150 nan 0.000 0.448 126 D N -0.690 119.610 120.400 -0.166 0.000 2.312 126 D HA -0.079 4.551 4.640 -0.016 0.000 0.211 126 D C 1.736 177.932 176.300 -0.173 0.000 0.964 126 D CA 1.142 55.053 54.000 -0.149 0.000 0.877 126 D CB -0.164 40.579 40.800 -0.094 0.000 0.924 126 D HN 0.757 nan 8.370 nan 0.000 0.515 127 R N -0.196 120.179 120.500 -0.209 0.000 2.468 127 R HA 0.280 4.610 4.340 -0.016 0.000 0.280 127 R C 0.405 176.548 176.300 -0.262 0.000 0.963 127 R CA -0.373 55.610 56.100 -0.194 0.000 1.083 127 R CB 0.774 30.987 30.300 -0.146 0.000 1.200 127 R HN -0.150 nan 8.270 nan 0.000 0.541 128 R N 1.201 121.465 120.500 -0.393 0.000 2.892 128 R HA 0.491 4.821 4.340 -0.016 0.000 0.265 128 R C -2.836 173.236 176.300 -0.379 0.000 1.025 128 R CA -2.642 53.169 56.100 -0.480 0.000 0.982 128 R CB 1.041 30.702 30.300 -1.065 0.000 1.185 128 R HN -0.094 nan 8.270 nan 0.000 0.484 129 P HA 0.105 nan 4.420 nan 0.000 0.269 129 P C -1.935 175.108 177.300 -0.429 0.000 1.209 129 P CA -0.974 61.975 63.100 -0.251 0.000 0.776 129 P CB 0.395 32.035 31.700 -0.099 0.000 0.876 130 P HA 0.144 nan 4.420 nan 0.000 0.261 130 P C 0.868 177.833 177.300 -0.559 0.000 1.268 130 P CA 0.470 63.270 63.100 -0.501 0.000 0.833 130 P CB 0.281 31.691 31.700 -0.484 0.000 1.231 131 L N -0.768 120.138 121.223 -0.528 0.000 2.270 131 L HA 0.078 4.409 4.340 -0.016 0.000 0.210 131 L C 2.616 179.353 176.870 -0.223 0.000 1.104 131 L CA 0.841 55.437 54.840 -0.406 0.000 0.804 131 L CB -1.053 40.808 42.059 -0.330 0.000 0.937 131 L HN -0.084 nan 8.230 nan 0.000 0.450 132 A N 0.444 123.138 122.820 -0.210 0.000 1.896 132 A HA -0.240 4.070 4.320 -0.016 0.000 0.220 132 A C 2.031 179.563 177.584 -0.086 0.000 1.206 132 A CA 1.927 53.877 52.037 -0.144 0.000 0.647 132 A CB -0.318 18.595 19.000 -0.146 0.000 0.828 132 A HN 0.392 nan 8.150 nan 0.000 0.455 133 E N -1.067 119.094 120.200 -0.065 0.000 2.463 133 E HA 0.163 4.503 4.350 -0.016 0.000 0.193 133 E C -0.306 176.296 176.600 0.003 0.000 1.041 133 E CA -0.441 55.945 56.400 -0.024 0.000 0.879 133 E CB -0.019 29.674 29.700 -0.011 0.000 0.997 133 E HN 0.433 nan 8.360 nan 0.000 0.478 134 L N 1.604 122.827 121.223 0.000 0.000 2.499 134 L HA 0.134 4.464 4.340 -0.016 0.000 0.273 134 L C 0.856 177.751 176.870 0.042 0.000 1.195 134 L CA 0.379 55.247 54.840 0.046 0.000 0.882 134 L CB 0.592 42.685 42.059 0.057 0.000 1.133 134 L HN -0.001 nan 8.230 nan 0.000 0.483 135 G N 5.307 114.138 108.800 0.052 0.000 2.588 135 G HA2 0.386 4.336 3.960 -0.016 0.000 0.278 135 G HA3 0.386 4.336 3.960 -0.016 0.000 0.278 135 G C -2.554 172.373 174.900 0.046 0.000 1.307 135 G CA -0.853 44.275 45.100 0.045 0.000 1.016 135 G HN 0.655 nan 8.290 nan 0.000 0.503 136 P HA 0.127 nan 4.420 nan 0.000 0.272 136 P C -0.346 176.983 177.300 0.048 0.000 1.223 136 P CA -0.304 62.844 63.100 0.081 0.000 0.784 136 P CB 0.811 32.607 31.700 0.160 0.000 0.923 137 E N 3.091 123.333 120.200 0.070 0.000 2.465 137 E HA -0.010 4.330 4.350 -0.016 0.000 0.260 137 E C -1.282 175.369 176.600 0.084 0.000 0.980 137 E CA -1.296 55.142 56.400 0.063 0.000 0.927 137 E CB 0.011 29.752 29.700 0.068 0.000 0.934 137 E HN 0.368 nan 8.360 nan 0.000 0.459 138 P HA -0.110 nan 4.420 nan 0.000 0.220 138 P C 0.967 178.416 177.300 0.248 0.000 1.148 138 P CA 0.991 64.133 63.100 0.070 0.000 0.803 138 P CB 0.310 32.107 31.700 0.162 0.000 0.782 139 L N -0.483 120.831 121.223 0.151 0.000 2.629 139 L HA 0.127 4.457 4.340 -0.016 0.000 0.230 139 L C 1.232 178.180 176.870 0.131 0.000 1.151 139 L CA -0.140 54.777 54.840 0.128 0.000 0.924 139 L CB -0.334 41.766 42.059 0.068 0.000 1.137 139 L HN 0.001 nan 8.230 nan 0.000 0.457 140 S N -1.640 114.159 115.700 0.165 0.000 2.608 140 S HA 0.439 4.899 4.470 -0.016 0.000 0.291 140 S C -1.888 172.811 174.600 0.165 0.000 1.146 140 S CA -1.298 56.984 58.200 0.137 0.000 1.043 140 S CB 1.608 64.877 63.200 0.115 0.000 1.037 140 S HN -0.167 nan 8.310 nan 0.000 0.520 141 P HA 0.087 nan 4.420 nan 0.000 0.225 141 P C 1.271 178.626 177.300 0.091 0.000 1.148 141 P CA 1.108 64.261 63.100 0.089 0.000 0.779 141 P CB -0.227 31.503 31.700 0.051 0.000 0.780 142 A N -1.020 121.869 122.820 0.114 0.000 2.070 142 A HA -0.104 4.206 4.320 -0.016 0.000 0.220 142 A C 0.940 178.647 177.584 0.204 0.000 1.159 142 A CA 0.415 52.524 52.037 0.120 0.000 0.656 142 A CB -1.391 17.673 19.000 0.106 0.000 0.800 142 A HN 0.281 nan 8.150 nan 0.000 0.453 143 F N 1.852 121.854 119.950 0.087 0.000 2.350 143 F HA 0.455 4.970 4.527 -0.021 0.000 0.365 143 F C 0.403 176.311 175.800 0.179 0.000 1.122 143 F CA -0.305 57.771 58.000 0.126 0.000 1.139 143 F CB 0.625 39.713 39.000 0.146 0.000 1.220 143 F HN 0.145 nan 8.300 nan 0.000 0.499 144 S N 4.990 120.475 115.700 -0.358 0.000 2.671 144 S HA 0.574 5.034 4.470 -0.016 0.000 0.299 144 S C -2.417 171.716 174.600 -0.777 0.000 1.116 144 S CA -1.551 56.284 58.200 -0.608 0.000 0.912 144 S CB 2.004 65.026 63.200 -0.298 0.000 1.130 144 S HN 0.318 nan 8.310 nan 0.000 0.501 145 P HA -0.021 nan 4.420 nan 0.000 0.216 145 P C 1.570 178.709 177.300 -0.270 0.000 1.150 145 P CA 2.035 64.843 63.100 -0.486 0.000 0.837 145 P CB -0.242 31.230 31.700 -0.380 0.000 0.786 146 A N -0.657 122.026 122.820 -0.229 0.000 1.902 146 A HA -0.165 4.145 4.320 -0.016 0.000 0.217 146 A C 2.353 179.881 177.584 -0.093 0.000 1.181 146 A CA 1.807 53.766 52.037 -0.131 0.000 0.623 146 A CB -1.695 17.242 19.000 -0.106 0.000 0.818 146 A HN 0.038 nan 8.150 nan 0.000 0.443 147 V N -0.492 119.362 119.914 -0.100 0.000 2.295 147 V HA -0.220 3.890 4.120 -0.016 0.000 0.246 147 V C 2.480 178.582 176.094 0.014 0.000 1.049 147 V CA 1.940 64.230 62.300 -0.016 0.000 1.024 147 V CB -0.713 31.137 31.823 0.046 0.000 0.648 147 V HN 0.550 nan 8.190 nan 0.000 0.447 148 L N 0.615 121.822 121.223 -0.027 0.000 2.017 148 L HA -0.103 4.227 4.340 -0.016 0.000 0.208 148 L C 2.510 179.381 176.870 0.003 0.000 1.073 148 L CA 2.369 57.225 54.840 0.026 0.000 0.745 148 L CB -1.078 40.966 42.059 -0.026 0.000 0.894 148 L HN 0.258 nan 8.230 nan 0.000 0.432 149 A N -0.235 122.563 122.820 -0.037 0.000 1.908 149 A HA -0.274 4.037 4.320 -0.016 0.000 0.218 149 A C 2.152 179.728 177.584 -0.014 0.000 1.181 149 A CA 1.910 53.929 52.037 -0.030 0.000 0.627 149 A CB -0.755 18.215 19.000 -0.049 0.000 0.818 149 A HN 0.654 nan 8.150 nan 0.000 0.445 150 E N -0.495 119.697 120.200 -0.012 0.000 2.150 150 E HA -0.163 4.177 4.350 -0.016 0.000 0.193 150 E C 1.938 178.543 176.600 0.009 0.000 0.985 150 E CA 1.191 57.589 56.400 -0.003 0.000 0.814 150 E CB -0.198 29.500 29.700 -0.004 0.000 0.752 150 E HN 0.386 nan 8.360 nan 0.000 0.466 151 R N 0.441 120.953 120.500 0.020 0.000 2.090 151 R HA 0.167 4.498 4.340 -0.016 0.000 0.228 151 R C 2.332 178.646 176.300 0.022 0.000 1.110 151 R CA 1.297 57.414 56.100 0.029 0.000 0.973 151 R CB -1.000 29.329 30.300 0.048 0.000 0.869 151 R HN 0.390 nan 8.270 nan 0.000 0.440 152 A N 0.647 123.478 122.820 0.019 0.000 1.930 152 A HA -0.080 4.230 4.320 -0.016 0.000 0.217 152 A C 2.422 180.010 177.584 0.007 0.000 1.175 152 A CA 1.278 53.323 52.037 0.014 0.000 0.627 152 A CB -0.502 18.504 19.000 0.010 0.000 0.815 152 A HN 0.081 nan 8.150 nan 0.000 0.443 153 V N 1.143 121.059 119.914 0.003 0.000 2.407 153 V HA -0.250 3.861 4.120 -0.016 0.000 0.248 153 V C 2.319 178.415 176.094 0.002 0.000 1.055 153 V CA 2.298 64.597 62.300 -0.000 0.000 1.049 153 V CB -0.653 31.167 31.823 -0.004 0.000 0.662 153 V HN 0.839 nan 8.190 nan 0.000 0.455 154 K N -0.574 119.829 120.400 0.005 0.000 2.404 154 K HA 0.099 4.410 4.320 -0.016 0.000 0.194 154 K C 0.694 177.299 176.600 0.008 0.000 1.023 154 K CA 0.294 56.585 56.287 0.006 0.000 1.094 154 K CB 0.343 32.847 32.500 0.007 0.000 0.841 154 K HN 0.363 nan 8.250 nan 0.000 0.523 155 T N -0.319 114.241 114.554 0.009 0.000 2.912 155 T HA 0.436 4.776 4.350 -0.016 0.000 0.288 155 T C 0.473 175.178 174.700 0.008 0.000 1.030 155 T CA -0.332 61.774 62.100 0.011 0.000 1.020 155 T CB 1.806 70.683 68.868 0.015 0.000 1.056 155 T HN 0.180 nan 8.240 nan 0.000 0.480 156 K N 2.772 123.177 120.400 0.009 0.000 2.404 156 K HA 0.301 4.611 4.320 -0.016 0.000 0.194 156 K C 1.000 177.604 176.600 0.007 0.000 1.023 156 K CA 0.278 56.569 56.287 0.007 0.000 1.094 156 K CB -0.175 32.329 32.500 0.006 0.000 0.841 156 K HN 0.654 nan 8.250 nan 0.000 0.523 157 R N 1.380 121.887 120.500 0.011 0.000 2.679 157 R HA 0.218 4.548 4.340 -0.016 0.000 0.269 157 R C 0.652 176.959 176.300 0.011 0.000 1.076 157 R CA 0.336 56.444 56.100 0.013 0.000 1.160 157 R CB 0.929 31.241 30.300 0.019 0.000 1.054 157 R HN 0.499 nan 8.270 nan 0.000 0.507 158 S N 0.016 115.722 115.700 0.011 0.000 2.589 158 S HA -0.031 4.429 4.470 -0.016 0.000 0.265 158 S C 1.227 175.836 174.600 0.015 0.000 1.342 158 S CA -0.733 57.472 58.200 0.007 0.000 1.005 158 S CB 1.284 64.486 63.200 0.004 0.000 0.909 158 S HN 0.477 nan 8.310 nan 0.000 0.555 159 V N 1.791 121.713 119.914 0.013 0.000 2.407 159 V HA -0.148 3.962 4.120 -0.016 0.000 0.248 159 V C 2.594 178.709 176.094 0.036 0.000 1.055 159 V CA 2.499 64.812 62.300 0.022 0.000 1.049 159 V CB -0.992 30.841 31.823 0.017 0.000 0.662 159 V HN 1.064 nan 8.190 nan 0.000 0.455 160 K N 0.147 120.573 120.400 0.042 0.000 2.032 160 K HA -0.137 4.173 4.320 -0.016 0.000 0.209 160 K C 2.136 178.775 176.600 0.065 0.000 1.048 160 K CA 1.833 58.160 56.287 0.067 0.000 0.927 160 K CB -0.571 31.973 32.500 0.073 0.000 0.712 160 K HN 0.520 nan 8.250 nan 0.000 0.441 161 A N 1.079 123.929 122.820 0.050 0.000 1.933 161 A HA -0.148 4.162 4.320 -0.016 0.000 0.218 161 A C 2.081 179.694 177.584 0.048 0.000 1.175 161 A CA 1.480 53.546 52.037 0.049 0.000 0.628 161 A CB -0.663 18.360 19.000 0.037 0.000 0.814 161 A HN 0.416 nan 8.150 nan 0.000 0.444 162 L N -0.163 121.084 121.223 0.041 0.000 2.017 162 L HA -0.116 4.214 4.340 -0.016 0.000 0.208 162 L C 2.259 179.151 176.870 0.038 0.000 1.073 162 L CA 1.797 56.660 54.840 0.038 0.000 0.745 162 L CB -0.371 41.708 42.059 0.034 0.000 0.894 162 L HN 0.416 nan 8.230 nan 0.000 0.432 163 L N -1.261 119.982 121.223 0.034 0.000 2.291 163 L HA -0.157 4.174 4.340 -0.016 0.000 0.214 163 L C 2.263 179.171 176.870 0.063 0.000 1.120 163 L CA 0.640 55.483 54.840 0.006 0.000 0.799 163 L CB -0.479 41.570 42.059 -0.018 0.000 0.925 163 L HN 0.300 nan 8.230 nan 0.000 0.446 164 L N -0.654 120.622 121.223 0.089 0.000 2.478 164 L HA -0.031 4.299 4.340 -0.016 0.000 0.223 164 L C 0.710 177.633 176.870 0.087 0.000 1.140 164 L CA 0.103 55.007 54.840 0.107 0.000 0.842 164 L CB -0.282 41.838 42.059 0.101 0.000 0.953 164 L HN 0.161 nan 8.230 nan 0.000 0.452 165 D N -0.009 120.431 120.400 0.068 0.000 2.336 165 D HA 0.007 4.637 4.640 -0.016 0.000 0.249 165 D C 1.253 177.591 176.300 0.063 0.000 1.213 165 D CA -0.307 53.729 54.000 0.060 0.000 0.870 165 D CB 1.280 42.109 40.800 0.048 0.000 1.076 165 D HN 0.267 nan 8.370 nan 0.000 0.483 166 C N 1.713 121.058 119.300 0.075 0.000 2.422 166 C HA -0.078 4.373 4.460 -0.016 0.000 0.286 166 C C 2.166 177.199 174.990 0.072 0.000 1.412 166 C CA 0.817 59.888 59.018 0.089 0.000 1.786 166 C CB -1.831 25.983 27.740 0.122 0.000 1.835 166 C HN 0.708 nan 8.230 nan 0.000 0.533 167 T N -1.564 113.023 114.554 0.056 0.000 3.067 167 T HA 0.049 4.390 4.350 -0.016 0.000 0.261 167 T C 1.485 176.212 174.700 0.046 0.000 1.110 167 T CA 1.230 63.358 62.100 0.046 0.000 1.113 167 T CB -0.404 68.487 68.868 0.038 0.000 0.917 167 T HN 0.414 nan 8.240 nan 0.000 0.499 168 V N 0.431 120.371 119.914 0.043 0.000 2.379 168 V HA 0.306 4.416 4.120 -0.016 0.000 0.243 168 V C 1.054 177.157 176.094 0.016 0.000 1.035 168 V CA 0.746 63.077 62.300 0.052 0.000 1.035 168 V CB 0.353 32.206 31.823 0.050 0.000 0.673 168 V HN 0.499 nan 8.190 nan 0.000 0.457 169 V N -1.017 118.860 119.914 -0.062 0.000 3.000 169 V HA 0.781 4.891 4.120 -0.016 0.000 0.300 169 V C -1.010 175.056 176.094 -0.047 0.000 1.251 169 V CA -0.462 61.711 62.300 -0.212 0.000 0.972 169 V CB 1.798 33.182 31.823 -0.731 0.000 1.065 169 V HN 0.303 nan 8.190 nan 0.000 0.431 170 A N 3.892 126.706 122.820 -0.010 0.000 2.401 170 A HA 0.656 4.966 4.320 -0.016 0.000 0.259 170 A C 1.388 179.038 177.584 0.111 0.000 1.103 170 A CA 0.605 52.688 52.037 0.078 0.000 0.789 170 A CB 0.403 19.453 19.000 0.085 0.000 1.035 170 A HN 2.684 nan 8.150 nan 0.000 0.491 171 G N 0.676 109.544 108.800 0.114 0.000 2.179 171 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.260 171 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.260 171 G C -0.058 174.858 174.900 0.026 0.000 0.977 171 G CA 0.296 45.429 45.100 0.055 0.000 0.641 171 G HN 0.654 nan 8.290 nan 0.000 0.533 172 F N 2.300 122.267 119.950 0.029 0.000 2.404 172 F HA 0.553 5.068 4.527 -0.019 0.000 0.359 172 F C 1.286 177.114 175.800 0.046 0.000 1.134 172 F CA 0.597 58.639 58.000 0.069 0.000 1.160 172 F CB 1.062 40.086 39.000 0.041 0.000 1.186 172 F HN 0.233 nan 8.300 nan 0.000 0.526 173 G N 2.450 111.292 108.800 0.071 0.000 2.642 173 G HA2 0.065 4.015 3.960 -0.016 0.000 0.291 173 G HA3 0.065 4.015 3.960 -0.016 0.000 0.291 173 G C 0.710 175.639 174.900 0.048 0.000 1.345 173 G CA -0.560 44.560 45.100 0.032 0.000 1.043 173 G HN 0.459 nan 8.290 nan 0.000 0.528 174 N N -0.880 117.842 118.700 0.037 0.000 2.094 174 N HA -0.126 4.604 4.740 -0.016 0.000 0.191 174 N C 2.228 177.783 175.510 0.075 0.000 1.023 174 N CA 1.313 54.445 53.050 0.136 0.000 0.857 174 N CB -0.203 38.418 38.487 0.223 0.000 1.013 174 N HN 0.492 nan 8.380 nan 0.000 0.426 175 I N -0.862 119.511 120.570 -0.328 0.000 2.163 175 I HA -0.277 3.883 4.170 -0.016 0.000 0.240 175 I C 1.485 177.570 176.117 -0.053 0.000 1.081 175 I CA 0.988 61.936 61.300 -0.588 0.000 1.353 175 I CB -0.426 37.015 38.000 -0.932 0.000 1.054 175 I HN 0.153 nan 8.210 nan 0.000 0.407 176 Y N 0.503 120.764 120.300 -0.066 0.000 2.352 176 Y HA -0.113 4.427 4.550 -0.018 0.000 0.292 176 Y C 2.531 178.617 175.900 0.311 0.000 1.136 176 Y CA 0.321 58.442 58.100 0.036 0.000 1.227 176 Y CB -1.301 36.980 38.460 -0.300 0.000 0.991 176 Y HN -0.049 nan 8.280 nan 0.000 0.545 177 V N 0.231 120.436 119.914 0.486 0.000 2.261 177 V HA -0.282 3.829 4.120 -0.016 0.000 0.246 177 V C 1.981 178.282 176.094 0.345 0.000 1.047 177 V CA 2.224 64.772 62.300 0.414 0.000 1.015 177 V CB -0.582 31.425 31.823 0.307 0.000 0.642 177 V HN 0.226 nan 8.190 nan 0.000 0.446 178 D N -0.409 120.208 120.400 0.361 0.000 2.123 178 D HA -0.143 4.487 4.640 -0.016 0.000 0.196 178 D C 2.310 178.843 176.300 0.389 0.000 0.992 178 D CA 1.071 55.304 54.000 0.389 0.000 0.833 178 D CB -0.220 40.889 40.800 0.516 0.000 0.954 178 D HN 0.407 nan 8.370 nan 0.000 0.455 179 E N 0.286 120.717 120.200 0.386 0.000 2.072 179 E HA -0.054 4.286 4.350 -0.016 0.000 0.191 179 E C 2.232 179.068 176.600 0.393 0.000 0.985 179 E CA 0.535 57.174 56.400 0.399 0.000 0.801 179 E CB -0.253 29.670 29.700 0.372 0.000 0.750 179 E HN 0.132 nan 8.360 nan 0.000 0.452 180 S N 1.117 117.028 115.700 0.351 0.000 2.368 180 S HA -0.063 4.397 4.470 -0.016 0.000 0.224 180 S C 2.176 176.897 174.600 0.202 0.000 1.029 180 S CA 0.664 59.028 58.200 0.272 0.000 0.988 180 S CB -0.202 63.180 63.200 0.303 0.000 0.838 180 S HN 0.160 nan 8.310 nan 0.000 0.462 181 L N 0.083 121.438 121.223 0.220 0.000 2.083 181 L HA -0.100 4.230 4.340 -0.016 0.000 0.209 181 L C 2.222 179.189 176.870 0.162 0.000 1.083 181 L CA 1.278 56.216 54.840 0.163 0.000 0.752 181 L CB -0.477 41.686 42.059 0.173 0.000 0.899 181 L HN 0.286 nan 8.230 nan 0.000 0.433 182 F N 0.994 121.012 119.950 0.115 0.000 2.102 182 F HA -0.233 4.284 4.527 -0.017 0.000 0.298 182 F C 2.653 178.440 175.800 -0.021 0.000 1.105 182 F CA 1.562 59.603 58.000 0.069 0.000 1.239 182 F CB -0.194 38.864 39.000 0.097 0.000 0.991 182 F HN -0.154 nan 8.300 nan 0.000 0.474 183 R N 0.057 120.539 120.500 -0.030 0.000 2.120 183 R HA -0.075 4.255 4.340 -0.016 0.000 0.234 183 R C 2.220 178.402 176.300 -0.197 0.000 1.123 183 R CA 1.092 57.079 56.100 -0.189 0.000 0.975 183 R CB -0.652 29.670 30.300 0.036 0.000 0.866 183 R HN 0.400 nan 8.270 nan 0.000 0.446 184 A N -0.071 122.686 122.820 -0.105 0.000 2.178 184 A HA 0.213 4.523 4.320 -0.016 0.000 0.211 184 A C 1.373 178.889 177.584 -0.114 0.000 1.157 184 A CA 0.675 52.664 52.037 -0.080 0.000 0.780 184 A CB -0.011 18.979 19.000 -0.017 0.000 0.828 184 A HN 0.407 nan 8.150 nan 0.000 0.476 185 G N -0.701 107.990 108.800 -0.182 0.000 2.198 185 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.257 185 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.257 185 G C -0.090 174.767 174.900 -0.073 0.000 1.042 185 G CA 0.430 45.429 45.100 -0.167 0.000 0.791 185 G HN 0.503 nan 8.290 nan 0.000 0.502 186 I N 0.271 120.822 120.570 -0.033 0.000 2.406 186 I HA 0.408 4.568 4.170 -0.016 0.000 0.290 186 I C 0.826 176.950 176.117 0.013 0.000 0.999 186 I CA -1.104 60.191 61.300 -0.008 0.000 1.124 186 I CB 1.645 39.645 38.000 -0.000 0.000 1.289 186 I HN -0.058 nan 8.210 nan 0.000 0.441 187 L N 7.924 129.138 121.223 -0.016 0.000 2.453 187 L HA 0.128 4.459 4.340 -0.016 0.000 0.272 187 L C -1.348 175.486 176.870 -0.060 0.000 1.182 187 L CA -1.124 53.677 54.840 -0.066 0.000 0.858 187 L CB 0.554 42.537 42.059 -0.126 0.000 1.120 187 L HN 0.405 nan 8.230 nan 0.000 0.474 188 P HA -0.072 nan 4.420 nan 0.000 0.221 188 P C 1.207 178.481 177.300 -0.043 0.000 1.150 188 P CA 0.748 63.838 63.100 -0.016 0.000 0.800 188 P CB 0.240 31.951 31.700 0.020 0.000 0.787 189 G N -0.726 108.011 108.800 -0.104 0.000 2.920 189 G HA2 -0.067 3.883 3.960 -0.016 0.000 0.208 189 G HA3 -0.067 3.883 3.960 -0.016 0.000 0.208 189 G C 0.727 175.594 174.900 -0.055 0.000 1.159 189 G CA -0.190 44.862 45.100 -0.080 0.000 0.784 189 G HN 0.133 nan 8.290 nan 0.000 0.535 190 R N 0.984 121.454 120.500 -0.050 0.000 2.570 190 R HA 0.118 4.448 4.340 -0.016 0.000 0.277 190 R C -2.526 173.764 176.300 -0.017 0.000 1.039 190 R CA -1.405 54.676 56.100 -0.032 0.000 1.065 190 R CB 0.194 30.478 30.300 -0.027 0.000 0.964 190 R HN 0.062 nan 8.270 nan 0.000 0.428 191 P HA -0.017 nan 4.420 nan 0.000 0.268 191 P C 0.191 177.489 177.300 -0.003 0.000 1.204 191 P CA 0.255 63.352 63.100 -0.006 0.000 0.768 191 P CB 0.620 32.316 31.700 -0.006 0.000 0.842 192 A N 4.407 127.229 122.820 0.003 0.000 1.948 192 A HA -0.207 4.103 4.320 -0.016 0.000 0.220 192 A C 2.072 179.658 177.584 0.002 0.000 1.177 192 A CA 2.181 54.222 52.037 0.006 0.000 0.636 192 A CB -1.572 17.435 19.000 0.013 0.000 0.815 192 A HN 0.551 nan 8.150 nan 0.000 0.449 193 A N 0.015 122.836 122.820 0.001 0.000 2.172 193 A HA 0.037 4.347 4.320 -0.016 0.000 0.216 193 A C 2.256 179.837 177.584 -0.005 0.000 1.154 193 A CA 1.805 53.841 52.037 -0.001 0.000 0.701 193 A CB -0.686 18.314 19.000 -0.001 0.000 0.789 193 A HN 1.013 nan 8.150 nan 0.000 0.465 194 S N -0.682 115.015 115.700 -0.006 0.000 2.558 194 S HA 0.256 4.717 4.470 -0.016 0.000 0.217 194 S C 0.519 175.113 174.600 -0.010 0.000 0.975 194 S CA -0.354 57.841 58.200 -0.008 0.000 0.912 194 S CB -0.484 62.710 63.200 -0.010 0.000 0.776 194 S HN 0.363 nan 8.310 nan 0.000 0.526 195 L N 3.733 124.950 121.223 -0.009 0.000 2.360 195 L HA 0.291 4.621 4.340 -0.016 0.000 0.276 195 L C 0.935 177.797 176.870 -0.013 0.000 1.121 195 L CA -0.531 54.302 54.840 -0.010 0.000 0.845 195 L CB 0.616 42.670 42.059 -0.008 0.000 1.143 195 L HN 0.371 nan 8.230 nan 0.000 0.452 196 S N 1.658 117.349 115.700 -0.015 0.000 2.608 196 S HA 0.092 4.553 4.470 -0.016 0.000 0.261 196 S C 1.224 175.811 174.600 -0.021 0.000 1.314 196 S CA -0.492 57.698 58.200 -0.017 0.000 0.992 196 S CB 1.325 64.515 63.200 -0.017 0.000 0.935 196 S HN 0.603 nan 8.310 nan 0.000 0.564 197 S N 1.721 117.407 115.700 -0.024 0.000 2.374 197 S HA -0.121 4.339 4.470 -0.016 0.000 0.227 197 S C 2.501 177.083 174.600 -0.031 0.000 1.037 197 S CA 1.802 59.983 58.200 -0.030 0.000 1.024 197 S CB -1.155 62.026 63.200 -0.031 0.000 0.861 197 S HN 0.922 nan 8.310 nan 0.000 0.456 198 K N 1.406 121.790 120.400 -0.026 0.000 2.057 198 K HA -0.100 4.210 4.320 -0.016 0.000 0.207 198 K C 1.761 178.348 176.600 -0.022 0.000 1.049 198 K CA 1.814 58.086 56.287 -0.024 0.000 0.931 198 K CB -0.994 31.492 32.500 -0.022 0.000 0.714 198 K HN 0.623 nan 8.250 nan 0.000 0.440 199 E N -0.161 120.026 120.200 -0.021 0.000 2.106 199 E HA -0.042 4.298 4.350 -0.016 0.000 0.192 199 E C 2.108 178.701 176.600 -0.013 0.000 0.984 199 E CA 0.912 57.301 56.400 -0.018 0.000 0.806 199 E CB -0.100 29.590 29.700 -0.017 0.000 0.750 199 E HN 0.431 nan 8.360 nan 0.000 0.458 200 I N 1.289 121.848 120.570 -0.017 0.000 2.226 200 I HA -0.235 3.925 4.170 -0.016 0.000 0.245 200 I C 2.560 178.667 176.117 -0.017 0.000 1.100 200 I CA 1.379 62.668 61.300 -0.019 0.000 1.374 200 I CB -0.808 37.171 38.000 -0.035 0.000 1.057 200 I HN 0.146 nan 8.210 nan 0.000 0.413 201 E N 1.642 121.825 120.200 -0.028 0.000 2.072 201 E HA -0.269 4.071 4.350 -0.016 0.000 0.191 201 E C 2.257 178.869 176.600 0.020 0.000 0.985 201 E CA 1.473 57.858 56.400 -0.024 0.000 0.801 201 E CB -0.222 29.453 29.700 -0.041 0.000 0.750 201 E HN 0.201 nan 8.360 nan 0.000 0.452 202 R N -0.074 120.429 120.500 0.006 0.000 2.081 202 R HA -0.076 4.254 4.340 -0.016 0.000 0.235 202 R C 2.236 178.546 176.300 0.017 0.000 1.131 202 R CA 1.453 57.556 56.100 0.005 0.000 0.960 202 R CB -0.886 29.405 30.300 -0.015 0.000 0.856 202 R HN 0.390 nan 8.270 nan 0.000 0.436 203 L N 0.366 121.601 121.223 0.020 0.000 2.056 203 L HA -0.154 4.176 4.340 -0.016 0.000 0.207 203 L C 2.337 179.231 176.870 0.039 0.000 1.078 203 L CA 2.206 57.062 54.840 0.027 0.000 0.749 203 L CB -1.007 41.067 42.059 0.024 0.000 0.901 203 L HN 0.439 nan 8.230 nan 0.000 0.433 204 H N -0.115 118.921 119.070 -0.057 0.000 2.319 204 H HA -0.245 4.300 4.556 -0.018 0.000 0.299 204 H C 2.087 177.403 175.328 -0.020 0.000 1.092 204 H CA 2.228 58.214 56.048 -0.103 0.000 1.302 204 H CB 0.029 29.637 29.762 -0.256 0.000 1.373 204 H HN 0.605 nan 8.280 nan 0.000 0.497 205 E N -0.055 120.157 120.200 0.021 0.000 2.085 205 E HA -0.174 4.166 4.350 -0.016 0.000 0.194 205 E C 2.025 178.610 176.600 -0.025 0.000 0.994 205 E CA 1.341 57.740 56.400 -0.001 0.000 0.801 205 E CB 0.175 29.902 29.700 0.045 0.000 0.743 205 E HN 0.534 nan 8.360 nan 0.000 0.453 206 E N -0.034 120.168 120.200 0.003 0.000 2.158 206 E HA -0.123 4.217 4.350 -0.016 0.000 0.191 206 E C 2.119 178.765 176.600 0.077 0.000 0.982 206 E CA 0.680 57.102 56.400 0.037 0.000 0.823 206 E CB -0.181 29.542 29.700 0.040 0.000 0.766 206 E HN 0.444 nan 8.360 nan 0.000 0.468 207 M N 0.327 119.969 119.600 0.071 0.000 2.086 207 M HA -0.152 4.318 4.480 -0.016 0.000 0.261 207 M C 2.408 178.856 176.300 0.245 0.000 1.067 207 M CA 1.205 56.622 55.300 0.195 0.000 1.116 207 M CB -0.295 32.298 32.600 -0.012 0.000 1.348 207 M HN -0.063 nan 8.290 nan 0.000 0.407 208 V N 0.286 120.232 119.914 0.054 0.000 2.343 208 V HA -0.256 3.855 4.120 -0.016 0.000 0.247 208 V C 2.586 178.691 176.094 0.020 0.000 1.051 208 V CA 1.994 64.312 62.300 0.030 0.000 1.036 208 V CB -1.227 30.541 31.823 -0.091 0.000 0.654 208 V HN 0.527 nan 8.190 nan 0.000 0.451 209 A N -0.365 122.463 122.820 0.015 0.000 1.898 209 A HA -0.197 4.113 4.320 -0.016 0.000 0.216 209 A C 2.405 179.982 177.584 -0.011 0.000 1.181 209 A CA 2.364 54.408 52.037 0.012 0.000 0.620 209 A CB -0.935 18.082 19.000 0.030 0.000 0.819 209 A HN 0.490 nan 8.150 nan 0.000 0.442 210 T N 0.438 114.990 114.554 -0.004 0.000 2.684 210 T HA -0.108 4.232 4.350 -0.016 0.000 0.267 210 T C 1.822 176.304 174.700 -0.363 0.000 1.036 210 T CA 1.465 63.499 62.100 -0.109 0.000 1.148 210 T CB -0.265 68.589 68.868 -0.022 0.000 0.863 210 T HN 0.297 nan 8.240 nan 0.000 0.436 211 I N 1.239 121.605 120.570 -0.340 0.000 2.202 211 I HA -0.073 4.087 4.170 -0.016 0.000 0.242 211 I C 2.941 178.932 176.117 -0.210 0.000 1.091 211 I CA 1.476 62.526 61.300 -0.416 0.000 1.368 211 I CB -1.609 36.232 38.000 -0.266 0.000 1.058 211 I HN 0.332 nan 8.210 nan 0.000 0.410 212 G N 0.487 109.226 108.800 -0.101 0.000 2.440 212 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.218 212 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.218 212 G C 1.571 176.439 174.900 -0.053 0.000 1.154 212 G CA 0.601 45.669 45.100 -0.052 0.000 0.767 212 G HN 0.431 nan 8.290 nan 0.000 0.552 213 E N 0.635 120.800 120.200 -0.059 0.000 2.051 213 E HA 0.108 4.449 4.350 -0.016 0.000 0.192 213 E C 2.088 178.657 176.600 -0.051 0.000 0.991 213 E CA 0.294 56.670 56.400 -0.041 0.000 0.799 213 E CB -0.120 29.565 29.700 -0.025 0.000 0.748 213 E HN 0.455 nan 8.360 nan 0.000 0.449 239 L N 0.322 121.413 121.223 -0.220 0.000 2.386 239 L HA 0.479 4.809 4.340 -0.016 0.000 0.271 239 L C 0.598 177.298 176.870 -0.283 0.000 0.993 239 L CA -1.036 53.700 54.840 -0.173 0.000 0.819 239 L CB 2.064 44.088 42.059 -0.059 0.000 1.294 239 L HN 0.419 nan 8.230 nan 0.000 0.414 240 Y N 1.290 121.512 120.300 -0.130 0.000 2.389 240 Y HA -0.045 4.495 4.550 -0.017 0.000 0.292 240 Y C 1.788 177.422 175.900 -0.444 0.000 1.117 240 Y CA 1.044 58.927 58.100 -0.361 0.000 1.195 240 Y CB 0.584 38.659 38.460 -0.642 0.000 1.076 240 Y HN 0.503 nan 8.280 nan 0.000 0.548 241 V N -5.139 114.696 119.914 -0.132 0.000 3.229 241 V HA 0.182 4.292 4.120 -0.016 0.000 0.239 241 V C -0.003 176.029 176.094 -0.104 0.000 1.390 241 V CA -0.368 61.862 62.300 -0.116 0.000 1.231 241 V CB -0.800 30.997 31.823 -0.043 0.000 1.025 241 V HN 0.038 nan 8.190 nan 0.000 0.461 242 Y N 3.675 123.852 120.300 -0.205 0.000 2.650 242 Y HA 0.468 5.009 4.550 -0.016 0.000 0.331 242 Y C 1.472 177.050 175.900 -0.536 0.000 1.165 242 Y CA 1.588 59.392 58.100 -0.494 0.000 1.473 242 Y CB 0.434 38.736 38.460 -0.264 0.000 1.224 242 Y HN 0.645 nan 8.280 nan 0.000 0.533 243 G N 4.812 112.891 108.800 -1.201 0.000 2.168 243 G HA2 -0.346 3.604 3.960 -0.016 0.000 0.263 243 G HA3 -0.346 3.604 3.960 -0.016 0.000 0.263 243 G C 1.004 175.781 174.900 -0.206 0.000 0.977 243 G CA 0.470 45.280 45.100 -0.484 0.000 0.659 243 G HN 0.698 nan 8.290 nan 0.000 0.533 244 R N 0.449 120.836 120.500 -0.188 0.000 2.427 244 R HA 0.107 4.437 4.340 -0.016 0.000 0.262 244 R C 1.167 177.428 176.300 -0.065 0.000 0.943 244 R CA 0.205 56.245 56.100 -0.100 0.000 1.081 244 R CB 0.193 30.431 30.300 -0.102 0.000 1.166 244 R HN 0.739 nan 8.270 nan 0.000 0.534 245 Q N 0.757 120.538 119.800 -0.031 0.000 2.304 245 Q HA -0.062 4.269 4.340 -0.016 0.000 0.315 245 Q C 0.644 176.616 176.000 -0.047 0.000 1.075 245 Q CA 1.503 57.284 55.803 -0.037 0.000 0.988 245 Q CB 0.413 29.141 28.738 -0.017 0.000 1.146 245 Q HN 0.380 nan 8.270 nan 0.000 0.383 246 G N 3.127 111.893 108.800 -0.056 0.000 2.205 246 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.261 246 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.261 246 G C -0.147 174.732 174.900 -0.036 0.000 0.980 246 G CA 0.322 45.397 45.100 -0.043 0.000 0.632 246 G HN 0.713 nan 8.290 nan 0.000 0.533 247 N N 1.149 119.825 118.700 -0.040 0.000 2.477 247 N HA 0.602 5.332 4.740 -0.016 0.000 0.284 247 N C -2.864 172.629 175.510 -0.029 0.000 1.182 247 N CA -1.675 51.355 53.050 -0.033 0.000 0.949 247 N CB 1.497 39.962 38.487 -0.037 0.000 1.204 247 N HN 0.023 nan 8.380 nan 0.000 0.526 248 P HA 0.052 nan 4.420 nan 0.000 0.275 248 P C -0.393 176.909 177.300 0.004 0.000 1.227 248 P CA -0.436 62.663 63.100 -0.001 0.000 0.781 248 P CB 0.449 32.154 31.700 0.009 0.000 0.906 249 C N 4.538 123.851 119.300 0.023 0.000 2.611 249 C HA 0.011 4.461 4.460 -0.016 0.000 0.416 249 C C 1.826 176.870 174.990 0.088 0.000 1.366 249 C CA 0.271 59.319 59.018 0.050 0.000 1.761 249 C CB -1.123 26.688 27.740 0.119 0.000 2.619 249 C HN 0.612 nan 8.230 nan 0.000 0.606 250 K N 2.904 123.377 120.400 0.121 0.000 2.439 250 K HA -0.006 4.304 4.320 -0.016 0.000 0.197 250 K C 1.992 178.718 176.600 0.210 0.000 1.041 250 K CA 1.028 57.413 56.287 0.163 0.000 0.970 250 K CB 0.105 32.727 32.500 0.203 0.000 0.773 250 K HN 0.649 nan 8.250 nan 0.000 0.479 251 R N -0.482 120.169 120.500 0.252 0.000 2.167 251 R HA 0.062 4.393 4.340 -0.016 0.000 0.201 251 R C 2.137 178.517 176.300 0.134 0.000 1.024 251 R CA 1.146 57.369 56.100 0.205 0.000 1.053 251 R CB 0.297 30.736 30.300 0.230 0.000 0.987 251 R HN 0.345 nan 8.270 nan 0.000 0.493 252 C N -3.124 116.257 119.300 0.135 0.000 3.724 252 C HA 0.527 4.978 4.460 -0.016 0.000 0.327 252 C C 1.436 176.470 174.990 0.072 0.000 1.490 252 C CA 0.206 59.278 59.018 0.090 0.000 1.825 252 C CB 0.630 28.422 27.740 0.086 0.000 2.613 252 C HN 0.588 nan 8.230 nan 0.000 0.692 253 G N 1.388 110.233 108.800 0.075 0.000 2.205 253 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.261 253 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.261 253 G C 0.075 174.998 174.900 0.040 0.000 0.980 253 G CA 0.602 45.732 45.100 0.050 0.000 0.632 253 G HN 0.692 nan 8.290 nan 0.000 0.533 254 T N 3.574 118.158 114.554 0.050 0.000 2.916 254 T HA 0.452 4.792 4.350 -0.016 0.000 0.303 254 T C -2.091 172.620 174.700 0.018 0.000 1.025 254 T CA -0.248 61.874 62.100 0.037 0.000 1.142 254 T CB 1.393 70.293 68.868 0.054 0.000 0.947 254 T HN 0.115 nan 8.240 nan 0.000 0.544 255 P HA 0.115 nan 4.420 nan 0.000 0.267 255 P C -0.040 177.224 177.300 -0.059 0.000 1.205 255 P CA -0.481 62.603 63.100 -0.027 0.000 0.765 255 P CB 0.215 31.897 31.700 -0.030 0.000 0.828 256 I N 3.067 123.591 120.570 -0.076 0.000 2.752 256 I HA 0.040 4.201 4.170 -0.016 0.000 0.287 256 I C 1.161 177.158 176.117 -0.200 0.000 1.188 256 I CA 0.472 61.692 61.300 -0.133 0.000 1.427 256 I CB -0.612 37.326 38.000 -0.103 0.000 1.365 256 I HN 0.414 nan 8.210 nan 0.000 0.585 257 E N 4.696 124.654 120.200 -0.403 0.000 2.263 257 E HA 0.528 4.868 4.350 -0.016 0.000 0.264 257 E C -0.629 175.701 176.600 -0.450 0.000 0.923 257 E CA -1.003 55.119 56.400 -0.463 0.000 0.802 257 E CB 2.782 32.104 29.700 -0.630 0.000 1.228 257 E HN 0.367 nan 8.360 nan 0.000 0.417 258 K N 1.129 121.386 120.400 -0.237 0.000 2.427 258 K HA 0.447 4.758 4.320 -0.016 0.000 0.252 258 K C -1.261 175.309 176.600 -0.050 0.000 0.931 258 K CA -0.298 55.881 56.287 -0.180 0.000 0.793 258 K CB 1.752 34.120 32.500 -0.220 0.000 1.211 258 K HN 0.705 nan 8.250 nan 0.000 0.426 259 T N -1.599 112.960 114.554 0.007 0.000 2.681 259 T HA 0.472 4.812 4.350 -0.016 0.000 0.296 259 T C -1.018 173.675 174.700 -0.012 0.000 1.157 259 T CA -0.765 61.362 62.100 0.045 0.000 1.025 259 T CB 1.268 70.224 68.868 0.146 0.000 1.441 259 T HN 0.163 nan 8.240 nan 0.000 0.504 260 V N 1.113 121.026 119.914 -0.001 0.000 2.398 260 V HA 0.727 4.837 4.120 -0.016 0.000 0.286 260 V C -0.703 175.393 176.094 0.003 0.000 1.026 260 V CA -0.516 61.781 62.300 -0.006 0.000 0.868 260 V CB 1.220 33.041 31.823 -0.003 0.000 0.982 260 V HN 0.837 nan 8.190 nan 0.000 0.443 261 V N 3.517 123.437 119.914 0.009 0.000 2.668 261 V HA 0.688 4.798 4.120 -0.016 0.000 0.304 261 V C 0.405 176.516 176.094 0.027 0.000 1.071 261 V CA -0.116 62.191 62.300 0.011 0.000 0.894 261 V CB 1.525 33.351 31.823 0.005 0.000 1.008 261 V HN 1.293 nan 8.190 nan 0.000 0.425 262 A N 3.542 126.377 122.820 0.025 0.000 2.832 262 A HA 0.050 4.360 4.320 -0.016 0.000 0.280 262 A C 1.738 179.345 177.584 0.039 0.000 1.464 262 A CA 1.454 53.512 52.037 0.035 0.000 0.804 262 A CB -1.582 17.445 19.000 0.046 0.000 1.020 262 A HN 2.816 nan 8.150 nan 0.000 0.563 263 G N -2.535 106.283 108.800 0.031 0.000 2.153 263 G HA2 -0.246 3.705 3.960 -0.016 0.000 0.252 263 G HA3 -0.246 3.705 3.960 -0.016 0.000 0.252 263 G C 0.043 174.966 174.900 0.038 0.000 0.994 263 G CA 1.001 46.120 45.100 0.031 0.000 0.698 263 G HN 1.365 nan 8.290 nan 0.000 0.521 264 R N -0.136 120.388 120.500 0.042 0.000 2.803 264 R HA 0.650 4.980 4.340 -0.016 0.000 0.276 264 R C 0.613 176.924 176.300 0.019 0.000 0.978 264 R CA -0.496 55.636 56.100 0.053 0.000 0.939 264 R CB 0.739 31.094 30.300 0.092 0.000 1.179 264 R HN 0.506 nan 8.270 nan 0.000 0.472 265 G N 0.780 109.579 108.800 -0.001 0.000 2.340 265 G HA2 0.254 4.204 3.960 -0.016 0.000 0.245 265 G HA3 0.254 4.204 3.960 -0.016 0.000 0.245 265 G C -0.669 174.112 174.900 -0.198 0.000 1.294 265 G CA 0.344 45.368 45.100 -0.126 0.000 0.896 265 G HN 0.346 nan 8.290 nan 0.000 0.522 266 T N 2.251 116.609 114.554 -0.326 0.000 2.928 266 T HA 0.429 4.770 4.350 -0.016 0.000 0.296 266 T C -0.952 173.616 174.700 -0.221 0.000 1.000 266 T CA -0.478 61.538 62.100 -0.141 0.000 0.989 266 T CB 1.216 70.107 68.868 0.038 0.000 1.005 266 T HN 0.632 nan 8.240 nan 0.000 0.442 267 H N 2.164 121.312 119.070 0.130 0.000 2.495 267 H HA 0.684 5.230 4.556 -0.017 0.000 0.348 267 H C -0.720 174.740 175.328 0.221 0.000 1.113 267 H CA -0.685 55.398 56.048 0.060 0.000 1.195 267 H CB 1.142 30.848 29.762 -0.094 0.000 1.521 267 H HN 0.778 nan 8.280 nan 0.000 0.509 268 Y N -1.192 119.198 120.300 0.151 0.000 2.641 268 Y HA 0.442 4.982 4.550 -0.016 0.000 0.333 268 Y C -1.395 174.599 175.900 0.158 0.000 1.174 268 Y CA -1.571 56.633 58.100 0.174 0.000 1.057 268 Y CB 0.566 39.114 38.460 0.147 0.000 1.322 268 Y HN 0.814 nan 8.280 nan 0.000 0.457 269 C N 5.150 124.656 119.300 0.343 0.000 2.255 269 C HA 0.518 4.969 4.460 -0.016 0.000 0.326 269 C C -1.261 173.923 174.990 0.324 0.000 1.258 269 C CA -2.104 57.063 59.018 0.249 0.000 1.676 269 C CB 0.561 28.543 27.740 0.405 0.000 2.314 269 C HN 0.733 nan 8.230 nan 0.000 0.509 270 P HA -0.059 nan 4.420 nan 0.000 0.237 270 P C 1.204 178.605 177.300 0.168 0.000 1.178 270 P CA 0.943 64.217 63.100 0.290 0.000 0.766 270 P CB 0.036 31.876 31.700 0.232 0.000 0.876 271 R N -0.559 120.022 120.500 0.136 0.000 2.074 271 R HA 0.058 4.388 4.340 -0.016 0.000 0.218 271 R C 2.016 178.358 176.300 0.070 0.000 1.137 271 R CA 0.947 57.101 56.100 0.090 0.000 0.998 271 R CB -0.680 29.666 30.300 0.075 0.000 0.895 271 R HN 0.027 nan 8.270 nan 0.000 0.442 272 C N 1.063 120.415 119.300 0.088 0.000 2.435 272 C HA 0.041 4.491 4.460 -0.016 0.000 0.279 272 C C 0.793 175.753 174.990 -0.050 0.000 1.321 272 C CA 0.332 59.341 59.018 -0.015 0.000 1.752 272 C CB -0.621 27.069 27.740 -0.083 0.000 1.959 272 C HN 0.499 nan 8.230 nan 0.000 0.500 273 Q N 0.471 120.301 119.800 0.050 0.000 2.256 273 Q HA 0.519 4.849 4.340 -0.016 0.000 0.257 273 Q C -0.089 175.931 176.000 0.034 0.000 0.936 273 Q CA -0.092 55.733 55.803 0.038 0.000 0.903 273 Q CB 1.199 30.013 28.738 0.126 0.000 1.263 273 Q HN 0.409 nan 8.270 nan 0.000 0.440 274 R N 0.000 120.499 120.500 -0.001 0.000 2.786 274 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 274 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 274 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535