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 2uws_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS V 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.314 176.300 0.024 0.000 2.045 11 D CA 0.000 54.007 54.000 0.012 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 1.618 122.854 121.223 0.023 0.000 2.081 12 L HA -0.137 4.203 4.340 0.000 0.000 0.212 12 L C 2.426 179.320 176.870 0.040 0.000 1.080 12 L CA 2.768 57.626 54.840 0.030 0.000 0.754 12 L CB -1.416 40.655 42.059 0.020 0.000 0.893 12 L HN 0.706 nan 8.230 nan 0.000 0.433 13 A N -1.922 120.920 122.820 0.037 0.000 1.929 13 A HA -0.137 4.183 4.320 0.000 0.000 0.216 13 A C 2.499 180.127 177.584 0.074 0.000 1.176 13 A CA 1.541 53.605 52.037 0.044 0.000 0.628 13 A CB -0.498 18.522 19.000 0.033 0.000 0.816 13 A HN 0.427 nan 8.150 nan 0.000 0.444 14 S N -0.551 115.192 115.700 0.072 0.000 2.356 14 S HA -0.147 4.323 4.470 0.000 0.000 0.223 14 S C 1.912 176.596 174.600 0.140 0.000 1.032 14 S CA 1.458 59.715 58.200 0.094 0.000 1.005 14 S CB -0.456 62.773 63.200 0.049 0.000 0.867 14 S HN 0.533 nan 8.310 nan 0.000 0.449 15 L N 1.516 122.806 121.223 0.112 0.000 1.990 15 L HA -0.179 4.161 4.340 0.000 0.000 0.213 15 L C 2.405 179.400 176.870 0.210 0.000 1.072 15 L CA 2.081 57.016 54.840 0.158 0.000 0.755 15 L CB -0.716 41.404 42.059 0.103 0.000 0.889 15 L HN 0.299 nan 8.230 nan 0.000 0.432 16 A N -0.681 122.224 122.820 0.142 0.000 1.908 16 A HA -0.258 4.062 4.320 0.000 0.000 0.218 16 A C 2.230 179.921 177.584 0.179 0.000 1.181 16 A CA 2.220 54.333 52.037 0.126 0.000 0.627 16 A CB -0.938 18.102 19.000 0.066 0.000 0.818 16 A HN 0.534 nan 8.150 nan 0.000 0.445 17 I N -2.116 118.578 120.570 0.207 0.000 2.617 17 I HA -0.088 4.082 4.170 0.000 0.000 0.256 17 I C 2.097 178.482 176.117 0.446 0.000 1.167 17 I CA 1.027 62.488 61.300 0.269 0.000 1.469 17 I CB -0.354 37.793 38.000 0.246 0.000 1.098 17 I HN 0.491 nan 8.210 nan 0.000 0.436 18 Y N 0.551 121.015 120.300 0.272 0.000 2.184 18 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 18 Y C 2.533 178.588 175.900 0.258 0.000 1.129 18 Y CA 1.822 60.087 58.100 0.275 0.000 1.144 18 Y CB -0.583 37.974 38.460 0.162 0.000 0.995 18 Y HN 0.146 nan 8.280 nan 0.000 0.513 19 S N 0.614 116.398 115.700 0.141 0.000 2.370 19 S HA -0.239 4.231 4.470 0.000 0.000 0.226 19 S C 1.789 176.424 174.600 0.059 0.000 1.033 19 S CA 1.611 59.831 58.200 0.032 0.000 1.011 19 S CB -1.015 62.245 63.200 0.101 0.000 0.852 19 S HN 0.610 nan 8.310 nan 0.000 0.457 20 F N 0.866 120.828 119.950 0.020 0.000 2.102 20 F HA -0.083 4.444 4.527 0.000 0.000 0.298 20 F C 1.867 177.674 175.800 0.011 0.000 1.105 20 F CA 1.179 59.171 58.000 -0.013 0.000 1.239 20 F CB -0.443 38.465 39.000 -0.154 0.000 0.991 20 F HN 0.182 nan 8.300 nan 0.000 0.474 21 W N 0.437 121.799 121.300 0.103 0.000 2.363 21 W HA -0.147 4.513 4.660 0.000 0.000 0.296 21 W C 2.310 178.736 176.519 -0.155 0.000 1.212 21 W CA 1.200 58.542 57.345 -0.005 0.000 1.260 21 W CB -0.454 29.038 29.460 0.052 0.000 1.131 21 W HN 0.033 nan 8.180 nan 0.000 0.530 22 I N -0.686 119.887 120.570 0.004 0.000 2.113 22 I HA -0.346 3.824 4.170 0.000 0.000 0.238 22 I C 2.353 178.413 176.117 -0.096 0.000 1.070 22 I CA 1.678 62.922 61.300 -0.093 0.000 1.332 22 I CB -0.876 37.003 38.000 -0.201 0.000 1.044 22 I HN -0.037 nan 8.210 nan 0.000 0.402 23 F N 1.131 120.926 119.950 -0.259 0.000 2.120 23 F HA -0.302 4.225 4.527 0.000 0.000 0.300 23 F C 2.120 177.720 175.800 -0.334 0.000 1.095 23 F CA 1.741 59.567 58.000 -0.290 0.000 1.249 23 F CB -0.333 38.467 39.000 -0.333 0.000 0.995 23 F HN 0.017 nan 8.300 nan 0.000 0.480 24 L N 0.945 121.776 121.223 -0.654 0.000 2.093 24 L HA 0.044 4.384 4.340 0.000 0.000 0.208 24 L C 2.462 179.142 176.870 -0.316 0.000 1.085 24 L CA 1.848 56.296 54.840 -0.654 0.000 0.755 24 L CB -1.399 40.315 42.059 -0.574 0.000 0.904 24 L HN 0.208 nan 8.230 nan 0.000 0.435 25 A N -0.307 122.427 122.820 -0.144 0.000 1.858 25 A HA -0.096 4.224 4.320 0.000 0.000 0.216 25 A C 2.389 179.937 177.584 -0.060 0.000 1.190 25 A CA 1.651 53.667 52.037 -0.035 0.000 0.617 25 A CB -1.692 17.308 19.000 0.000 0.000 0.827 25 A HN 0.509 nan 8.150 nan 0.000 0.443 26 G N -0.097 108.612 108.800 -0.152 0.000 2.529 26 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 26 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 26 G C 1.540 176.385 174.900 -0.093 0.000 1.177 26 G CA 1.473 46.499 45.100 -0.123 0.000 0.773 26 G HN 0.548 nan 8.290 nan 0.000 0.573 27 L N 0.400 121.410 121.223 -0.355 0.000 2.046 27 L HA 0.104 4.444 4.340 0.000 0.000 0.208 27 L C 2.705 179.545 176.870 -0.050 0.000 1.077 27 L CA 1.348 56.022 54.840 -0.276 0.000 0.747 27 L CB -0.335 41.356 42.059 -0.613 0.000 0.896 27 L HN 0.268 nan 8.230 nan 0.000 0.432 28 I N -1.748 118.789 120.570 -0.054 0.000 2.208 28 I HA -0.342 3.828 4.170 0.000 0.000 0.245 28 I C 2.241 178.376 176.117 0.029 0.000 1.097 28 I CA 1.499 62.799 61.300 0.000 0.000 1.363 28 I CB -0.383 37.646 38.000 0.048 0.000 1.051 28 I HN 0.334 nan 8.210 nan 0.000 0.413 29 Y N 0.616 120.928 120.300 0.021 0.000 2.036 29 Y HA -0.426 4.125 4.550 0.000 0.000 0.273 29 Y C 2.620 178.505 175.900 -0.024 0.000 1.135 29 Y CA 2.180 60.330 58.100 0.083 0.000 1.106 29 Y CB -1.006 37.533 38.460 0.133 0.000 0.976 29 Y HN 0.246 nan 8.280 nan 0.000 0.483 30 Y N 0.341 120.646 120.300 0.009 0.000 2.062 30 Y HA -0.377 4.173 4.550 0.000 0.000 0.276 30 Y C 2.070 177.858 175.900 -0.187 0.000 1.189 30 Y CA 2.448 60.488 58.100 -0.100 0.000 1.130 30 Y CB -0.845 37.587 38.460 -0.048 0.000 0.959 30 Y HN 0.220 nan 8.280 nan 0.000 0.499 31 L N -0.277 120.764 121.223 -0.302 0.000 2.056 31 L HA -0.212 4.128 4.340 0.000 0.000 0.207 31 L C 2.631 179.231 176.870 -0.450 0.000 1.078 31 L CA 1.611 56.215 54.840 -0.394 0.000 0.749 31 L CB -0.796 41.158 42.059 -0.176 0.000 0.901 31 L HN 0.225 nan 8.230 nan 0.000 0.433 32 Q N 0.201 119.695 119.800 -0.509 0.000 2.084 32 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 32 Q C 2.297 177.866 176.000 -0.719 0.000 0.978 32 Q CA 2.666 58.038 55.803 -0.718 0.000 0.844 32 Q CB -0.561 27.403 28.738 -1.289 0.000 0.898 32 Q HN 0.630 nan 8.270 nan 0.000 0.426 33 T N -1.754 112.374 114.554 -0.709 0.000 2.701 33 T HA -0.098 4.252 4.350 0.000 0.000 0.263 33 T C 1.567 175.991 174.700 -0.460 0.000 1.040 33 T CA 1.101 62.859 62.100 -0.571 0.000 1.147 33 T CB -0.439 68.106 68.868 -0.539 0.000 0.865 33 T HN 0.137 nan 8.240 nan 0.000 0.426 34 E N 2.008 121.906 120.200 -0.502 0.000 2.136 34 E HA -0.156 4.194 4.350 0.000 0.000 0.202 34 E C 1.922 178.341 176.600 -0.303 0.000 1.019 34 E CA 1.112 57.259 56.400 -0.421 0.000 0.819 34 E CB -0.631 28.722 29.700 -0.577 0.000 0.739 34 E HN 0.630 nan 8.360 nan 0.000 0.458 35 N N -0.349 118.154 118.700 -0.328 0.000 2.449 35 N HA 0.022 4.762 4.740 0.000 0.000 0.191 35 N C 0.933 176.302 175.510 -0.235 0.000 1.161 35 N CA 0.152 53.062 53.050 -0.233 0.000 0.863 35 N CB 0.081 38.442 38.487 -0.210 0.000 0.980 35 N HN 0.217 nan 8.380 nan 0.000 0.458 36 M N -0.318 119.073 119.600 -0.349 0.000 2.419 36 M HA 0.148 4.628 4.480 0.000 0.000 0.252 36 M C 1.080 177.250 176.300 -0.215 0.000 1.143 36 M CA 0.047 55.046 55.300 -0.501 0.000 0.985 36 M CB 0.390 32.504 32.600 -0.809 0.000 1.489 36 M HN -0.106 nan 8.290 nan 0.000 0.484 37 R N 0.796 121.233 120.500 -0.104 0.000 2.328 37 R HA 0.070 4.410 4.340 0.000 0.000 0.200 37 R C -0.349 175.982 176.300 0.052 0.000 0.983 37 R CA 0.674 56.762 56.100 -0.021 0.000 1.062 37 R CB 0.154 30.448 30.300 -0.010 0.000 0.956 37 R HN 0.368 nan 8.270 nan 0.000 0.479 38 E N -1.177 119.085 120.200 0.104 0.000 2.372 38 E HA 0.222 4.572 4.350 0.000 0.000 0.279 38 E C -0.115 176.594 176.600 0.181 0.000 0.946 38 E CA -0.202 56.266 56.400 0.115 0.000 0.769 38 E CB 2.011 31.751 29.700 0.067 0.000 1.230 38 E HN 0.100 nan 8.360 nan 0.000 0.442 39 G N 1.185 110.035 108.800 0.084 0.000 2.162 39 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 39 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 39 G C -0.515 174.283 174.900 -0.169 0.000 0.976 39 G CA 0.616 45.696 45.100 -0.034 0.000 0.655 39 G HN 0.367 nan 8.290 nan 0.000 0.533 40 Y N 0.147 120.437 120.300 -0.017 0.000 2.485 40 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 40 Y C -1.967 173.927 175.900 -0.009 0.000 0.998 40 Y CA -2.358 55.735 58.100 -0.012 0.000 1.059 40 Y CB 1.788 40.238 38.460 -0.016 0.000 1.234 40 Y HN -0.041 nan 8.280 nan 0.000 0.461 41 P HA 0.157 nan 4.420 nan 0.000 0.272 41 P C -0.595 176.681 177.300 -0.040 0.000 1.223 41 P CA -0.379 62.794 63.100 0.122 0.000 0.784 41 P CB 0.606 32.353 31.700 0.078 0.000 0.923 42 L N 1.247 122.411 121.223 -0.099 0.000 2.499 42 L HA 0.062 4.402 4.340 0.000 0.000 0.281 42 L C 1.029 177.847 176.870 -0.087 0.000 1.234 42 L CA 0.765 55.500 54.840 -0.175 0.000 0.839 42 L CB -0.184 41.799 42.059 -0.128 0.000 1.104 42 L HN 0.412 nan 8.230 nan 0.000 0.500 43 E N 1.071 121.214 120.200 -0.094 0.000 2.359 43 E HA 0.362 4.712 4.350 0.000 0.000 0.266 43 E C -1.007 175.565 176.600 -0.046 0.000 0.920 43 E CA -0.996 55.367 56.400 -0.062 0.000 0.788 43 E CB 1.711 31.369 29.700 -0.070 0.000 1.279 43 E HN 0.509 nan 8.360 nan 0.000 0.438 44 N N 0.953 119.634 118.700 -0.032 0.000 2.434 44 N HA 0.044 4.784 4.740 0.000 0.000 0.266 44 N C 0.541 176.032 175.510 -0.030 0.000 1.223 44 N CA -0.001 53.038 53.050 -0.019 0.000 0.972 44 N CB 0.666 39.148 38.487 -0.008 0.000 1.207 44 N HN 0.500 nan 8.380 nan 0.000 0.525 45 E N -0.015 120.178 120.200 -0.013 0.000 2.333 45 E HA -0.197 4.153 4.350 0.000 0.000 0.198 45 E C 0.202 176.752 176.600 -0.084 0.000 1.007 45 E CA 0.988 57.360 56.400 -0.046 0.000 0.845 45 E CB -0.073 29.651 29.700 0.040 0.000 0.766 45 E HN 0.548 nan 8.360 nan 0.000 0.507 46 D N -0.809 119.563 120.400 -0.047 0.000 2.340 46 D HA 0.035 4.675 4.640 0.000 0.000 0.220 46 D C 1.331 177.601 176.300 -0.050 0.000 1.039 46 D CA 0.725 54.696 54.000 -0.048 0.000 0.866 46 D CB 0.443 41.228 40.800 -0.025 0.000 0.913 46 D HN 0.179 nan 8.370 nan 0.000 0.523 47 G N -0.272 108.496 108.800 -0.054 0.000 2.201 47 G HA2 -0.217 3.743 3.960 0.000 0.000 0.212 47 G HA3 -0.217 3.743 3.960 0.000 0.000 0.212 47 G C 0.455 175.332 174.900 -0.037 0.000 0.994 47 G CA 0.221 45.291 45.100 -0.051 0.000 0.644 47 G HN 0.789 nan 8.290 nan 0.000 0.508 48 T N -0.533 114.004 114.554 -0.029 0.000 2.922 48 T HA 0.644 4.994 4.350 0.000 0.000 0.285 48 T C -2.775 171.915 174.700 -0.016 0.000 1.005 48 T CA -1.788 60.300 62.100 -0.019 0.000 1.061 48 T CB 2.163 71.024 68.868 -0.013 0.000 1.007 48 T HN 0.006 nan 8.240 nan 0.000 0.502 49 P HA 0.262 nan 4.420 nan 0.000 0.259 49 P C 0.026 177.325 177.300 -0.001 0.000 1.211 49 P CA -0.074 63.024 63.100 -0.004 0.000 0.810 49 P CB -0.442 31.261 31.700 0.006 0.000 0.815 50 A N 4.346 127.162 122.820 -0.006 0.000 2.586 50 A HA 0.245 4.565 4.320 0.000 0.000 0.231 50 A C 1.729 179.319 177.584 0.011 0.000 1.055 50 A CA 0.581 52.618 52.037 -0.000 0.000 0.756 50 A CB -0.149 18.848 19.000 -0.006 0.000 0.988 50 A HN 0.564 nan 8.150 nan 0.000 0.509 51 A N 2.104 124.931 122.820 0.012 0.000 1.841 51 A HA -0.076 4.244 4.320 0.000 0.000 0.214 51 A C 1.319 178.916 177.584 0.021 0.000 1.195 51 A CA 1.714 53.760 52.037 0.015 0.000 0.611 51 A CB -0.623 18.385 19.000 0.013 0.000 0.835 51 A HN 0.953 nan 8.150 nan 0.000 0.443 52 N N 0.425 119.138 118.700 0.022 0.000 2.402 52 N HA 0.148 4.888 4.740 0.000 0.000 0.252 52 N C 0.466 176.005 175.510 0.047 0.000 1.118 52 N CA -0.059 53.009 53.050 0.030 0.000 0.945 52 N CB 0.687 39.189 38.487 0.025 0.000 1.147 52 N HN 0.261 nan 8.380 nan 0.000 0.495 53 Q N 2.531 122.368 119.800 0.062 0.000 2.424 53 Q HA 0.207 4.547 4.340 0.000 0.000 0.204 53 Q C 0.796 176.873 176.000 0.129 0.000 0.933 53 Q CA 0.488 56.354 55.803 0.106 0.000 0.929 53 Q CB -0.026 28.779 28.738 0.111 0.000 1.037 53 Q HN 0.854 nan 8.270 nan 0.000 0.511 54 G N 2.100 110.948 108.800 0.079 0.000 2.796 54 G HA2 -0.201 3.759 3.960 0.000 0.000 0.571 54 G HA3 -0.201 3.759 3.960 0.000 0.000 0.571 54 G C -1.933 172.966 174.900 -0.001 0.000 1.370 54 G CA -0.232 44.903 45.100 0.057 0.000 0.856 54 G HN 0.125 nan 8.290 nan 0.000 0.538 55 P HA 0.176 nan 4.420 nan 0.000 0.233 55 P C 0.278 177.415 177.300 -0.271 0.000 1.167 55 P CA 0.735 63.679 63.100 -0.259 0.000 0.770 55 P CB 0.068 31.503 31.700 -0.441 0.000 0.837 56 F N 3.154 123.113 119.950 0.014 0.000 2.410 56 F HA 0.378 4.905 4.527 0.000 0.000 0.349 56 F C -1.577 174.174 175.800 -0.082 0.000 1.117 56 F CA -2.759 55.204 58.000 -0.062 0.000 1.104 56 F CB 0.312 39.193 39.000 -0.197 0.000 1.122 56 F HN -0.127 nan 8.300 nan 0.000 0.483 57 P HA 0.270 nan 4.420 nan 0.000 0.279 57 P C -0.575 176.704 177.300 -0.034 0.000 1.252 57 P CA -0.477 62.652 63.100 0.047 0.000 0.811 57 P CB 1.266 33.016 31.700 0.084 0.000 1.035 58 L N 2.399 123.601 121.223 -0.035 0.000 2.461 58 L HA 0.232 4.572 4.340 0.000 0.000 0.272 58 L C -1.422 175.404 176.870 -0.074 0.000 1.197 58 L CA -1.612 53.181 54.840 -0.079 0.000 0.836 58 L CB -0.267 41.773 42.059 -0.030 0.000 1.105 58 L HN 0.343 nan 8.230 nan 0.000 0.477 59 P HA 0.117 nan 4.420 nan 0.000 0.274 59 P C -1.106 176.169 177.300 -0.042 0.000 1.246 59 P CA -0.626 62.424 63.100 -0.083 0.000 0.795 59 P CB 0.557 32.183 31.700 -0.124 0.000 1.006 60 K N 1.458 121.845 120.400 -0.021 0.000 2.489 60 K HA 0.129 4.449 4.320 0.000 0.000 0.278 60 K C -1.920 174.662 176.600 -0.031 0.000 1.000 60 K CA -0.922 55.356 56.287 -0.016 0.000 1.012 60 K CB -0.834 31.663 32.500 -0.004 0.000 0.903 60 K HN 0.391 nan 8.250 nan 0.000 0.485 61 P HA -0.070 nan 4.420 nan 0.000 0.270 61 P C -0.875 176.385 177.300 -0.068 0.000 1.227 61 P CA 0.131 63.208 63.100 -0.037 0.000 0.788 61 P CB 0.474 32.160 31.700 -0.023 0.000 0.926 62 K N -0.484 119.855 120.400 -0.101 0.000 2.502 62 K HA 0.559 4.879 4.320 0.000 0.000 0.257 62 K C -1.623 174.835 176.600 -0.237 0.000 0.938 62 K CA -0.587 55.585 56.287 -0.191 0.000 0.819 62 K CB 1.556 33.897 32.500 -0.264 0.000 1.333 62 K HN 0.239 nan 8.250 nan 0.000 0.434 63 T N 3.149 117.541 114.554 -0.270 0.000 2.815 63 T HA 0.422 4.772 4.350 0.000 0.000 0.289 63 T C -1.125 173.429 174.700 -0.244 0.000 1.000 63 T CA -0.418 61.573 62.100 -0.182 0.000 0.958 63 T CB -0.049 68.776 68.868 -0.072 0.000 0.944 63 T HN 0.332 nan 8.240 nan 0.000 0.442 64 F N 3.043 122.991 119.950 -0.003 0.000 2.424 64 F HA 0.448 4.975 4.527 0.000 0.000 0.356 64 F C 0.766 176.561 175.800 -0.008 0.000 1.110 64 F CA -1.243 56.753 58.000 -0.006 0.000 1.161 64 F CB 0.450 39.447 39.000 -0.005 0.000 1.115 64 F HN 0.411 nan 8.300 nan 0.000 0.507 65 I N 5.518 126.182 120.570 0.156 0.000 2.363 65 I HA 0.104 4.274 4.170 0.000 0.000 0.292 65 I C -0.171 175.987 176.117 0.069 0.000 1.075 65 I CA -0.164 61.186 61.300 0.085 0.000 1.333 65 I CB 0.115 38.136 38.000 0.036 0.000 1.415 65 I HN 0.316 nan 8.210 nan 0.000 0.502 66 L N 8.607 129.862 121.223 0.052 0.000 2.397 66 L HA 0.346 4.686 4.340 0.000 0.000 0.271 66 L C -1.833 175.016 176.870 -0.035 0.000 1.148 66 L CA -1.615 53.234 54.840 0.014 0.000 0.825 66 L CB 0.142 42.217 42.059 0.026 0.000 1.117 66 L HN 0.364 nan 8.230 nan 0.000 0.456 67 P HA 0.156 nan 4.420 nan 0.000 0.278 67 P C -0.601 176.572 177.300 -0.212 0.000 1.266 67 P CA -0.179 62.750 63.100 -0.285 0.000 0.807 67 P CB 0.528 31.904 31.700 -0.540 0.000 1.094 68 H N -0.925 118.146 119.070 0.002 0.000 2.886 68 H HA -0.137 4.419 4.556 0.000 0.000 0.294 68 H C 1.107 176.436 175.328 0.001 0.000 1.246 68 H CA 0.918 56.964 56.048 -0.004 0.000 1.142 68 H CB -2.430 27.325 29.762 -0.011 0.000 1.358 68 H HN 0.948 nan 8.280 nan 0.000 0.406 69 G N 0.579 109.416 108.800 0.063 0.000 2.361 69 G HA2 -0.414 3.546 3.960 0.000 0.000 0.294 69 G HA3 -0.414 3.546 3.960 0.000 0.000 0.294 69 G C 1.168 176.095 174.900 0.046 0.000 1.004 69 G CA 0.773 45.899 45.100 0.044 0.000 0.870 69 G HN 0.635 nan 8.290 nan 0.000 0.510 70 R N -0.263 120.266 120.500 0.049 0.000 2.310 70 R HA 0.374 4.714 4.340 0.000 0.000 0.202 70 R C 1.775 178.097 176.300 0.037 0.000 0.933 70 R CA 0.773 56.902 56.100 0.047 0.000 1.054 70 R CB 0.039 30.374 30.300 0.058 0.000 0.985 70 R HN 1.254 nan 8.270 nan 0.000 0.489 71 G N 0.510 109.330 108.800 0.032 0.000 2.464 71 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 71 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 71 G C -0.309 174.615 174.900 0.040 0.000 1.186 71 G CA -0.315 44.805 45.100 0.033 0.000 1.010 71 G HN 0.276 nan 8.290 nan 0.000 0.585 72 T N -2.225 112.358 114.554 0.049 0.000 2.865 72 T HA 0.765 5.115 4.350 0.000 0.000 0.294 72 T C -0.884 173.869 174.700 0.088 0.000 1.119 72 T CA 0.062 62.206 62.100 0.073 0.000 1.007 72 T CB 2.154 71.057 68.868 0.059 0.000 1.225 72 T HN 1.965 nan 8.240 nan 0.000 0.515 73 L N 0.536 121.846 121.223 0.145 0.000 2.362 73 L HA 0.835 5.175 4.340 0.000 0.000 0.271 73 L C -0.984 175.990 176.870 0.174 0.000 1.002 73 L CA -0.082 54.850 54.840 0.154 0.000 0.818 73 L CB 2.416 44.574 42.059 0.164 0.000 1.298 73 L HN 0.969 nan 8.230 nan 0.000 0.420 74 T N 4.529 119.150 114.554 0.112 0.000 2.881 74 T HA 0.669 5.019 4.350 0.000 0.000 0.291 74 T C -1.122 173.617 174.700 0.066 0.000 0.990 74 T CA -0.431 61.707 62.100 0.064 0.000 0.976 74 T CB 1.290 70.175 68.868 0.029 0.000 0.970 74 T HN 0.659 nan 8.240 nan 0.000 0.438 75 V N 1.396 121.345 119.914 0.059 0.000 2.888 75 V HA 0.804 4.924 4.120 0.000 0.000 0.309 75 V C -3.009 173.095 176.094 0.017 0.000 1.114 75 V CA -3.065 59.271 62.300 0.060 0.000 0.940 75 V CB 2.050 33.942 31.823 0.114 0.000 1.021 75 V HN 0.503 nan 8.190 nan 0.000 0.426 76 P HA 0.544 nan 4.420 nan 0.000 0.272 76 P C 0.094 177.411 177.300 0.029 0.000 1.223 76 P CA 0.588 63.704 63.100 0.027 0.000 0.784 76 P CB 1.311 33.023 31.700 0.020 0.000 0.923 77 G N 0.758 109.581 108.800 0.038 0.000 2.687 77 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 77 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 77 G C -3.140 171.779 174.900 0.031 0.000 1.420 77 G CA -1.311 43.808 45.100 0.032 0.000 0.796 77 G HN 0.226 nan 8.290 nan 0.000 0.485 78 P HA 0.212 nan 4.420 nan 0.000 0.263 78 P C -0.754 176.557 177.300 0.017 0.000 1.195 78 P CA 0.216 63.328 63.100 0.019 0.000 0.762 78 P CB 0.619 32.328 31.700 0.015 0.000 0.799 79 E N 1.948 122.155 120.200 0.012 0.000 2.055 79 E HA 0.278 4.628 4.350 0.000 0.000 0.274 79 E C -0.237 176.358 176.600 -0.009 0.000 0.949 79 E CA -0.155 56.248 56.400 0.004 0.000 0.775 79 E CB 0.930 30.630 29.700 -0.001 0.000 1.097 79 E HN 0.436 nan 8.360 nan 0.000 0.404 80 S N 1.891 117.586 115.700 -0.008 0.000 2.542 80 S HA 0.341 4.811 4.470 0.000 0.000 0.293 80 S C 0.869 175.453 174.600 -0.027 0.000 1.089 80 S CA -0.813 57.375 58.200 -0.019 0.000 0.961 80 S CB 2.116 65.307 63.200 -0.014 0.000 1.062 80 S HN 0.185 nan 8.310 nan 0.000 0.483 81 E N 1.180 121.350 120.200 -0.050 0.000 2.097 81 E HA -0.150 4.200 4.350 0.000 0.000 0.196 81 E C -0.271 176.296 176.600 -0.056 0.000 1.000 81 E CA 1.412 57.766 56.400 -0.077 0.000 0.804 81 E CB -0.544 29.086 29.700 -0.116 0.000 0.740 81 E HN 0.838 nan 8.360 nan 0.000 0.454 82 D N -0.146 120.236 120.400 -0.030 0.000 2.870 82 D HA -0.188 4.452 4.640 0.000 0.000 0.228 82 D C -0.374 175.937 176.300 0.018 0.000 1.147 82 D CA 1.302 55.305 54.000 0.006 0.000 0.757 82 D CB -1.398 39.422 40.800 0.034 0.000 1.091 82 D HN 0.397 nan 8.370 nan 0.000 0.429 83 R N -1.979 118.500 120.500 -0.035 0.000 2.664 83 R HA 0.603 4.943 4.340 0.000 0.000 0.260 83 R C -3.049 173.204 176.300 -0.079 0.000 1.062 83 R CA -1.465 54.611 56.100 -0.039 0.000 0.902 83 R CB 0.479 30.681 30.300 -0.163 0.000 1.258 83 R HN -0.241 nan 8.270 nan 0.000 0.465 84 P HA 0.164 nan 4.420 nan 0.000 0.269 84 P C -0.455 176.784 177.300 -0.101 0.000 1.209 84 P CA -0.283 62.786 63.100 -0.052 0.000 0.776 84 P CB 0.543 32.236 31.700 -0.012 0.000 0.876 85 I N 1.386 121.898 120.570 -0.096 0.000 2.460 85 I HA 0.167 4.337 4.170 0.000 0.000 0.277 85 I C 0.884 176.956 176.117 -0.076 0.000 1.057 85 I CA -1.258 59.973 61.300 -0.115 0.000 1.179 85 I CB 0.387 38.309 38.000 -0.131 0.000 1.329 85 I HN 0.375 nan 8.210 nan 0.000 0.478 86 A N 7.867 130.653 122.820 -0.057 0.000 2.849 86 A HA 0.261 4.581 4.320 0.000 0.000 0.246 86 A C 0.350 177.918 177.584 -0.027 0.000 1.820 86 A CA 0.485 52.501 52.037 -0.034 0.000 1.512 86 A CB -0.711 18.276 19.000 -0.022 0.000 0.884 86 A HN 0.645 nan 8.150 nan 0.000 0.626 87 L N -0.209 120.998 121.223 -0.027 0.000 2.341 87 L HA 0.809 5.149 4.340 0.000 0.000 0.267 87 L C 0.180 177.059 176.870 0.015 0.000 1.009 87 L CA -0.649 54.193 54.840 0.005 0.000 0.819 87 L CB 2.166 44.227 42.059 0.003 0.000 1.323 87 L HN 0.352 nan 8.230 nan 0.000 0.425 88 A N 1.957 124.813 122.820 0.059 0.000 2.498 88 A HA 0.653 4.973 4.320 0.000 0.000 0.298 88 A C -0.675 177.001 177.584 0.153 0.000 1.075 88 A CA -0.703 51.376 52.037 0.070 0.000 0.714 88 A CB 1.609 20.630 19.000 0.035 0.000 1.299 88 A HN 0.757 nan 8.150 nan 0.000 0.407 89 R N -0.085 120.525 120.500 0.183 0.000 2.758 89 R HA 0.196 4.536 4.340 0.000 0.000 0.263 89 R C 0.829 177.164 176.300 0.058 0.000 1.010 89 R CA 1.309 57.532 56.100 0.206 0.000 1.114 89 R CB 0.284 30.667 30.300 0.138 0.000 0.985 89 R HN 0.859 nan 8.270 nan 0.000 0.439 90 T N -1.721 112.823 114.554 -0.017 0.000 3.091 90 T HA 0.499 4.849 4.350 0.000 0.000 0.277 90 T C -0.186 174.423 174.700 -0.153 0.000 0.996 90 T CA -0.108 61.956 62.100 -0.060 0.000 0.897 90 T CB 0.779 69.622 68.868 -0.042 0.000 1.109 90 T HN 0.569 nan 8.240 nan 0.000 0.534 91 A N 0.797 123.505 122.820 -0.187 0.000 2.612 91 A HA 0.678 4.998 4.320 0.000 0.000 0.293 91 A C 0.626 178.094 177.584 -0.194 0.000 1.075 91 A CA -0.244 51.590 52.037 -0.339 0.000 0.680 91 A CB 0.968 19.486 19.000 -0.802 0.000 1.279 91 A HN 0.711 nan 8.150 nan 0.000 0.411 92 V N -0.870 118.929 119.914 -0.193 0.000 3.573 92 V HA 0.306 4.426 4.120 0.000 0.000 0.270 92 V C 0.405 176.467 176.094 -0.053 0.000 1.221 92 V CA 1.326 63.569 62.300 -0.096 0.000 1.163 92 V CB -1.316 30.459 31.823 -0.081 0.000 0.847 92 V HN 1.065 nan 8.190 nan 0.000 0.468 93 S N -0.941 114.727 115.700 -0.053 0.000 2.632 93 S HA 0.552 5.022 4.470 0.000 0.000 0.289 93 S C -0.652 174.033 174.600 0.142 0.000 1.115 93 S CA -0.787 57.440 58.200 0.045 0.000 0.889 93 S CB 1.515 64.752 63.200 0.062 0.000 1.116 93 S HN 0.312 nan 8.310 nan 0.000 0.486 94 E N 0.372 120.655 120.200 0.138 0.000 2.508 94 E HA 0.284 4.634 4.350 0.000 0.000 0.266 94 E C 1.175 177.900 176.600 0.207 0.000 1.010 94 E CA 1.666 58.155 56.400 0.147 0.000 0.955 94 E CB 0.226 29.979 29.700 0.088 0.000 0.946 94 E HN 1.253 nan 8.360 nan 0.000 0.454 95 G N 1.835 110.724 108.800 0.147 0.000 2.159 95 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 95 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 95 G C -0.178 174.615 174.900 -0.178 0.000 0.986 95 G CA -0.222 44.873 45.100 -0.008 0.000 0.651 95 G HN 0.309 nan 8.290 nan 0.000 0.523 96 F N 0.733 120.602 119.950 -0.134 0.000 2.457 96 F HA 0.670 5.197 4.527 0.000 0.000 0.330 96 F C -1.685 173.874 175.800 -0.401 0.000 1.069 96 F CA -2.506 55.373 58.000 -0.201 0.000 1.009 96 F CB 0.800 39.703 39.000 -0.162 0.000 1.276 96 F HN -0.183 nan 8.300 nan 0.000 0.492 97 P HA 0.108 nan 4.420 nan 0.000 0.269 97 P C -1.518 175.577 177.300 -0.341 0.000 1.209 97 P CA 0.082 63.077 63.100 -0.175 0.000 0.776 97 P CB 0.192 31.876 31.700 -0.026 0.000 0.876 98 H N 0.186 119.290 119.070 0.056 0.000 2.595 98 H HA 0.535 5.091 4.556 -0.000 0.000 0.313 98 H C 0.078 175.426 175.328 0.033 0.000 1.023 98 H CA -0.701 55.370 56.048 0.038 0.000 1.218 98 H CB 0.777 30.551 29.762 0.021 0.000 1.403 98 H HN 0.408 nan 8.280 nan 0.000 0.477 99 A N 5.109 127.991 122.820 0.104 0.000 2.488 99 A HA 0.251 4.571 4.320 0.000 0.000 0.249 99 A C -2.262 175.358 177.584 0.059 0.000 1.083 99 A CA -1.329 50.749 52.037 0.069 0.000 0.768 99 A CB -0.141 18.885 19.000 0.042 0.000 1.017 99 A HN 0.460 nan 8.150 nan 0.000 0.496 100 P HA 0.060 nan 4.420 nan 0.000 0.264 100 P C 1.017 178.313 177.300 -0.007 0.000 1.193 100 P CA 0.512 63.613 63.100 0.002 0.000 0.763 100 P CB 0.716 32.390 31.700 -0.043 0.000 0.810 101 T N -0.161 114.387 114.554 -0.011 0.000 3.051 101 T HA 0.224 4.574 4.350 0.000 0.000 0.255 101 T C 1.022 175.712 174.700 -0.017 0.000 1.085 101 T CA 0.698 62.792 62.100 -0.009 0.000 1.109 101 T CB -0.189 68.676 68.868 -0.005 0.000 0.921 101 T HN 0.407 nan 8.240 nan 0.000 0.488 102 G N 0.362 109.145 108.800 -0.028 0.000 3.234 102 G HA2 0.412 4.372 3.960 0.000 0.000 0.159 102 G HA3 0.412 4.372 3.960 0.000 0.000 0.159 102 G C -1.461 173.404 174.900 -0.059 0.000 1.175 102 G CA -0.433 44.648 45.100 -0.031 0.000 0.900 102 G HN 0.233 nan 8.290 nan 0.000 0.621 103 D N 1.160 121.525 120.400 -0.059 0.000 2.339 103 D HA 0.244 4.884 4.640 0.000 0.000 0.241 103 D C -1.217 174.992 176.300 -0.153 0.000 1.183 103 D CA -1.747 52.193 54.000 -0.101 0.000 0.859 103 D CB 2.051 42.819 40.800 -0.052 0.000 1.067 103 D HN -0.082 nan 8.370 nan 0.000 0.484 104 P HA -0.151 nan 4.420 nan 0.000 0.218 104 P C 1.809 178.954 177.300 -0.260 0.000 1.149 104 P CA 0.674 63.544 63.100 -0.385 0.000 0.817 104 P CB 0.303 31.496 31.700 -0.845 0.000 0.785 105 M N 0.529 119.954 119.600 -0.292 0.000 2.084 105 M HA -0.161 4.319 4.480 0.000 0.000 0.259 105 M C 2.045 178.433 176.300 0.148 0.000 1.072 105 M CA 1.927 57.173 55.300 -0.090 0.000 1.107 105 M CB -1.632 30.901 32.600 -0.113 0.000 1.299 105 M HN 0.000 nan 8.290 nan 0.000 0.413 106 K N -0.105 120.368 120.400 0.122 0.000 2.063 106 K HA -0.166 4.154 4.320 0.000 0.000 0.208 106 K C 1.427 178.110 176.600 0.137 0.000 1.048 106 K CA 1.333 57.702 56.287 0.138 0.000 0.928 106 K CB -0.394 32.148 32.500 0.071 0.000 0.713 106 K HN 0.384 nan 8.250 nan 0.000 0.442 107 D N -0.361 120.090 120.400 0.085 0.000 2.347 107 D HA -0.002 4.638 4.640 0.000 0.000 0.215 107 D C 0.877 177.261 176.300 0.139 0.000 0.976 107 D CA 0.797 54.852 54.000 0.092 0.000 0.884 107 D CB 0.118 40.927 40.800 0.016 0.000 0.915 107 D HN 0.400 nan 8.370 nan 0.000 0.526 108 G N 0.995 109.904 108.800 0.182 0.000 2.272 108 G HA2 -0.196 3.764 3.960 0.000 0.000 0.280 108 G HA3 -0.196 3.764 3.960 0.000 0.000 0.280 108 G C 0.381 175.270 174.900 -0.018 0.000 1.067 108 G CA 0.539 45.773 45.100 0.225 0.000 0.902 108 G HN 0.403 nan 8.290 nan 0.000 0.500 109 V N -3.036 116.879 119.914 0.002 0.000 3.103 109 V HA 1.029 5.149 4.120 0.000 0.000 0.318 109 V C 1.482 177.626 176.094 0.083 0.000 1.114 109 V CA 0.146 62.437 62.300 -0.014 0.000 1.020 109 V CB 1.320 33.128 31.823 -0.025 0.000 1.085 109 V HN 2.306 nan 8.190 nan 0.000 0.446 110 G N 1.712 110.560 108.800 0.080 0.000 2.552 110 G HA2 -0.176 3.784 3.960 0.000 0.000 0.265 110 G HA3 -0.176 3.784 3.960 0.000 0.000 0.265 110 G C -1.315 173.643 174.900 0.096 0.000 1.234 110 G CA 0.175 45.354 45.100 0.132 0.000 0.944 110 G HN 0.917 nan 8.290 nan 0.000 0.568 111 P HA 0.141 nan 4.420 nan 0.000 0.231 111 P C 1.232 178.581 177.300 0.082 0.000 1.158 111 P CA 2.011 65.124 63.100 0.022 0.000 0.763 111 P CB -0.234 31.409 31.700 -0.095 0.000 0.805 112 A N -0.846 122.078 122.820 0.173 0.000 2.275 112 A HA 0.169 4.489 4.320 0.000 0.000 0.212 112 A C 1.116 178.799 177.584 0.165 0.000 1.201 112 A CA 0.012 52.142 52.037 0.156 0.000 0.843 112 A CB -0.630 18.461 19.000 0.151 0.000 0.873 112 A HN 0.089 nan 8.150 nan 0.000 0.492 113 S N 1.728 117.483 115.700 0.090 0.000 2.558 113 S HA 0.231 4.701 4.470 0.000 0.000 0.288 113 S C -0.042 174.626 174.600 0.113 0.000 1.318 113 S CA 0.048 58.249 58.200 0.002 0.000 1.056 113 S CB 0.012 63.180 63.200 -0.054 0.000 0.853 113 S HN 0.616 nan 8.310 nan 0.000 0.505 114 W N 1.282 122.599 121.300 0.028 0.000 2.736 114 W HA 0.754 5.414 4.660 -0.000 0.000 0.355 114 W C -1.299 175.227 176.519 0.012 0.000 1.102 114 W CA -1.114 56.244 57.345 0.022 0.000 1.164 114 W CB 0.018 29.492 29.460 0.023 0.000 1.422 114 W HN 0.222 nan 8.180 nan 0.000 0.572 115 V N 1.840 121.940 119.914 0.309 0.000 2.834 115 V HA 0.552 4.672 4.120 0.000 0.000 0.313 115 V C 0.370 176.729 176.094 0.442 0.000 1.060 115 V CA -0.812 61.594 62.300 0.176 0.000 0.989 115 V CB 1.406 33.291 31.823 0.103 0.000 1.041 115 V HN 0.703 nan 8.190 nan 0.000 0.459 116 A N 4.287 127.284 122.820 0.294 0.000 3.094 116 A HA 0.406 4.726 4.320 0.000 0.000 0.288 116 A C 0.645 178.344 177.584 0.192 0.000 1.519 116 A CA -0.548 51.719 52.037 0.384 0.000 1.227 116 A CB -0.522 18.665 19.000 0.312 0.000 1.175 116 A HN 0.766 nan 8.150 nan 0.000 0.568 117 R N 0.402 121.000 120.500 0.162 0.000 2.652 117 R HA 0.385 4.725 4.340 0.000 0.000 0.271 117 R C -0.063 176.276 176.300 0.065 0.000 1.129 117 R CA -0.831 55.323 56.100 0.090 0.000 1.200 117 R CB 0.525 30.868 30.300 0.072 0.000 1.146 117 R HN 0.509 nan 8.270 nan 0.000 0.581 118 R N 0.551 121.078 120.500 0.045 0.000 2.638 118 R HA -0.119 4.221 4.340 0.000 0.000 0.268 118 R C -0.018 176.293 176.300 0.017 0.000 1.006 118 R CA 0.561 56.679 56.100 0.031 0.000 1.088 118 R CB 0.171 30.489 30.300 0.029 0.000 0.950 118 R HN 0.548 nan 8.270 nan 0.000 0.419 119 D N 4.359 124.763 120.400 0.007 0.000 3.168 119 D HA 0.188 4.828 4.640 0.000 0.000 0.255 119 D C -0.839 175.457 176.300 -0.007 0.000 1.314 119 D CA 0.042 54.034 54.000 -0.013 0.000 0.900 119 D CB -0.202 40.584 40.800 -0.024 0.000 1.072 119 D HN 0.278 nan 8.370 nan 0.000 0.487 120 L N -0.155 121.071 121.223 0.004 0.000 2.257 120 L HA 0.661 5.001 4.340 0.000 0.000 0.257 120 L C -2.425 174.454 176.870 0.016 0.000 1.033 120 L CA -2.453 52.393 54.840 0.009 0.000 0.835 120 L CB 2.054 44.123 42.059 0.017 0.000 1.398 120 L HN -0.166 nan 8.230 nan 0.000 0.429 121 P HA 0.184 nan 4.420 nan 0.000 0.292 121 P C -1.182 176.144 177.300 0.044 0.000 1.283 121 P CA -0.630 62.494 63.100 0.040 0.000 0.835 121 P CB 0.850 32.580 31.700 0.050 0.000 1.017 122 E N 2.284 122.517 120.200 0.054 0.000 2.529 122 E HA 0.044 4.394 4.350 0.000 0.000 0.259 122 E C -0.773 175.860 176.600 0.053 0.000 0.966 122 E CA 0.116 56.549 56.400 0.055 0.000 0.937 122 E CB 0.127 29.862 29.700 0.059 0.000 0.923 122 E HN 0.377 nan 8.360 nan 0.000 0.468 123 L N 4.184 125.440 121.223 0.055 0.000 2.334 123 L HA 0.262 4.602 4.340 0.000 0.000 0.276 123 L C 0.261 177.164 176.870 0.055 0.000 1.014 123 L CA -1.201 53.655 54.840 0.027 0.000 0.815 123 L CB 1.430 43.462 42.059 -0.045 0.000 1.268 123 L HN 0.689 nan 8.230 nan 0.000 0.428 124 D N 1.476 121.907 120.400 0.051 0.000 2.273 124 D HA 0.005 4.645 4.640 0.000 0.000 0.247 124 D C 1.276 177.641 176.300 0.108 0.000 1.313 124 D CA 0.044 54.092 54.000 0.080 0.000 0.974 124 D CB 0.501 41.365 40.800 0.106 0.000 1.157 124 D HN 0.569 nan 8.370 nan 0.000 0.533 125 G N -2.443 106.398 108.800 0.068 0.000 2.650 125 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 125 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 125 G C 0.941 175.848 174.900 0.012 0.000 1.136 125 G CA 0.301 45.422 45.100 0.036 0.000 0.789 125 G HN 0.646 nan 8.290 nan 0.000 0.536 126 H N -1.043 118.090 119.070 0.106 0.000 2.549 126 H HA 0.324 4.880 4.556 0.000 0.000 0.279 126 H C 1.954 177.101 175.328 -0.302 0.000 1.018 126 H CA 0.096 56.159 56.048 0.026 0.000 1.175 126 H CB 0.662 30.517 29.762 0.154 0.000 1.485 126 H HN 0.339 nan 8.280 nan 0.000 0.543 127 G N 0.669 109.192 108.800 -0.461 0.000 2.159 127 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 127 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 127 G C -0.122 174.455 174.900 -0.537 0.000 0.977 127 G CA -0.098 44.430 45.100 -0.954 0.000 0.652 127 G HN 0.451 nan 8.290 nan 0.000 0.531 128 H N 0.332 119.332 119.070 -0.116 0.000 2.482 128 H HA 0.322 4.878 4.556 0.000 0.000 0.344 128 H C 0.517 175.814 175.328 -0.051 0.000 1.151 128 H CA -0.798 55.212 56.048 -0.063 0.000 1.300 128 H CB 0.609 30.360 29.762 -0.018 0.000 1.494 128 H HN 0.091 nan 8.280 nan 0.000 0.542 129 N N 1.921 120.675 118.700 0.091 0.000 2.301 129 N HA -0.106 4.634 4.740 0.000 0.000 0.267 129 N C 1.344 176.882 175.510 0.047 0.000 1.304 129 N CA 0.360 53.440 53.050 0.050 0.000 0.851 129 N CB 0.661 39.167 38.487 0.032 0.000 1.070 129 N HN 0.594 nan 8.380 nan 0.000 0.483 130 K N 2.420 122.851 120.400 0.052 0.000 2.103 130 K HA -0.033 4.288 4.320 0.000 0.000 0.207 130 K C 0.008 176.625 176.600 0.028 0.000 1.048 130 K CA 1.052 57.366 56.287 0.046 0.000 0.930 130 K CB 0.155 32.691 32.500 0.060 0.000 0.716 130 K HN 0.543 nan 8.250 nan 0.000 0.444 131 I N 1.686 122.298 120.570 0.069 0.000 2.410 131 I HA 0.208 4.378 4.170 0.000 0.000 0.286 131 I C -0.902 175.247 176.117 0.053 0.000 1.009 131 I CA -0.761 60.608 61.300 0.115 0.000 1.111 131 I CB 1.961 40.137 38.000 0.293 0.000 1.262 131 I HN -0.073 nan 8.210 nan 0.000 0.443 132 K N 7.058 127.372 120.400 -0.143 0.000 2.221 132 K HA 0.574 4.894 4.320 0.000 0.000 0.243 132 K C -2.543 173.636 176.600 -0.702 0.000 0.968 132 K CA -1.684 54.357 56.287 -0.410 0.000 0.846 132 K CB 1.529 33.821 32.500 -0.346 0.000 1.141 132 K HN 0.221 nan 8.250 nan 0.000 0.434 133 P HA -0.060 nan 4.420 nan 0.000 0.269 133 P C 0.101 177.096 177.300 -0.509 0.000 1.215 133 P CA 0.206 62.557 63.100 -1.249 0.000 0.780 133 P CB 0.657 31.658 31.700 -1.165 0.000 0.898 134 M N 2.408 121.848 119.600 -0.267 0.000 2.175 134 M HA -0.163 4.317 4.480 0.000 0.000 0.264 134 M C 2.123 178.370 176.300 -0.087 0.000 1.063 134 M CA 1.851 57.079 55.300 -0.119 0.000 1.119 134 M CB -0.384 32.216 32.600 -0.000 0.000 1.377 134 M HN 0.326 nan 8.290 nan 0.000 0.415 135 K N -0.047 120.291 120.400 -0.103 0.000 2.293 135 K HA -0.152 4.168 4.320 0.000 0.000 0.204 135 K C 0.983 177.532 176.600 -0.086 0.000 1.045 135 K CA 1.710 57.955 56.287 -0.070 0.000 0.933 135 K CB -0.314 32.148 32.500 -0.064 0.000 0.736 135 K HN 0.351 nan 8.250 nan 0.000 0.463 136 A N 0.318 123.048 122.820 -0.149 0.000 2.564 136 A HA 0.546 4.866 4.320 0.000 0.000 0.279 136 A C 0.136 177.647 177.584 -0.122 0.000 1.232 136 A CA -0.110 51.844 52.037 -0.139 0.000 0.950 136 A CB 0.514 19.399 19.000 -0.191 0.000 1.138 136 A HN 0.359 nan 8.150 nan 0.000 0.526 137 A N 0.462 123.230 122.820 -0.087 0.000 2.304 137 A HA 0.745 5.065 4.320 0.000 0.000 0.314 137 A C 0.067 177.755 177.584 0.174 0.000 1.187 137 A CA 0.117 52.136 52.037 -0.030 0.000 0.810 137 A CB 0.622 19.484 19.000 -0.230 0.000 1.183 137 A HN 1.122 nan 8.150 nan 0.000 0.487 138 A N 1.884 124.805 122.820 0.167 0.000 2.290 138 A HA 0.693 5.013 4.320 0.000 0.000 0.310 138 A C 0.491 178.166 177.584 0.152 0.000 1.202 138 A CA 0.017 52.135 52.037 0.134 0.000 0.837 138 A CB 0.664 19.691 19.000 0.046 0.000 1.139 138 A HN 1.617 nan 8.150 nan 0.000 0.509 139 G N 1.727 110.563 108.800 0.060 0.000 2.655 139 G HA2 0.534 4.494 3.960 0.000 0.000 0.334 139 G HA3 0.534 4.494 3.960 0.000 0.000 0.334 139 G C -0.803 174.160 174.900 0.106 0.000 1.099 139 G CA -0.236 44.923 45.100 0.100 0.000 1.075 139 G HN 0.431 nan 8.290 nan 0.000 0.463 140 F N 3.272 123.259 119.950 0.062 0.000 2.385 140 F HA 0.500 5.028 4.527 0.000 0.000 0.336 140 F C 0.991 176.838 175.800 0.079 0.000 1.100 140 F CA -0.155 57.855 58.000 0.016 0.000 1.116 140 F CB 1.380 40.356 39.000 -0.039 0.000 1.166 140 F HN 0.557 nan 8.300 nan 0.000 0.511 141 H N 0.026 119.165 119.070 0.115 0.000 3.016 141 H HA 0.428 4.984 4.556 0.000 0.000 0.362 141 H C -1.235 174.139 175.328 0.077 0.000 1.233 141 H CA -1.228 54.865 56.048 0.075 0.000 1.124 141 H CB 0.345 30.120 29.762 0.023 0.000 1.850 141 H HN 0.283 nan 8.280 nan 0.000 0.549 142 V N 2.449 122.429 119.914 0.111 0.000 2.557 142 V HA -0.070 4.050 4.120 0.000 0.000 0.301 142 V C 1.456 177.605 176.094 0.093 0.000 1.026 142 V CA 1.240 63.581 62.300 0.068 0.000 1.137 142 V CB 0.767 32.642 31.823 0.087 0.000 0.917 142 V HN 0.942 nan 8.190 nan 0.000 0.484 143 S N 2.444 118.153 115.700 0.016 0.000 2.540 143 S HA 0.668 5.138 4.470 0.000 0.000 0.222 143 S C 0.305 174.936 174.600 0.052 0.000 1.008 143 S CA 0.286 58.516 58.200 0.050 0.000 0.939 143 S CB 0.546 63.715 63.200 -0.052 0.000 0.865 143 S HN 1.541 nan 8.310 nan 0.000 0.499 144 A N -0.376 122.468 122.820 0.041 0.000 2.581 144 A HA 0.678 4.999 4.320 0.000 0.000 0.294 144 A C 0.218 177.820 177.584 0.031 0.000 1.035 144 A CA -0.127 51.930 52.037 0.033 0.000 0.684 144 A CB 0.081 19.095 19.000 0.024 0.000 1.282 144 A HN 1.848 nan 8.150 nan 0.000 0.417 145 G N 0.230 109.047 108.800 0.028 0.000 2.814 145 G HA2 0.337 4.297 3.960 0.000 0.000 0.677 145 G HA3 0.337 4.297 3.960 0.000 0.000 0.677 145 G C -0.274 174.645 174.900 0.032 0.000 1.429 145 G CA 0.215 45.331 45.100 0.028 0.000 0.868 145 G HN 2.170 nan 8.290 nan 0.000 0.553 146 K N 0.631 121.050 120.400 0.031 0.000 2.447 146 K HA 0.226 4.546 4.320 0.000 0.000 0.281 146 K C 0.665 177.289 176.600 0.041 0.000 1.031 146 K CA -0.056 56.251 56.287 0.034 0.000 1.019 146 K CB 0.438 32.957 32.500 0.032 0.000 0.918 146 K HN 0.661 nan 8.250 nan 0.000 0.476 147 N N 6.107 124.834 118.700 0.044 0.000 2.431 147 N HA 0.059 4.799 4.740 0.000 0.000 0.265 147 N C -1.855 173.685 175.510 0.050 0.000 1.184 147 N CA -1.833 51.247 53.050 0.051 0.000 0.943 147 N CB 0.959 39.478 38.487 0.054 0.000 1.080 147 N HN 0.492 nan 8.380 nan 0.000 0.477 148 P HA 0.048 nan 4.420 nan 0.000 0.227 148 P C 0.482 177.817 177.300 0.059 0.000 1.161 148 P CA 0.404 63.538 63.100 0.058 0.000 0.788 148 P CB 0.376 32.116 31.700 0.067 0.000 0.822 149 I N 0.478 121.085 120.570 0.062 0.000 2.668 149 I HA 0.105 4.275 4.170 0.000 0.000 0.285 149 I C 1.691 177.837 176.117 0.048 0.000 1.168 149 I CA 1.430 62.767 61.300 0.062 0.000 1.424 149 I CB -0.358 37.681 38.000 0.064 0.000 1.377 149 I HN 0.197 nan 8.210 nan 0.000 0.560 150 G N 5.163 113.989 108.800 0.043 0.000 2.259 150 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 150 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 150 G C 0.201 175.117 174.900 0.027 0.000 1.001 150 G CA -0.640 44.479 45.100 0.032 0.000 0.627 150 G HN 0.440 nan 8.290 nan 0.000 0.501 151 L N 3.586 124.828 121.223 0.033 0.000 2.456 151 L HA 0.340 4.680 4.340 0.000 0.000 0.272 151 L C -1.306 175.575 176.870 0.020 0.000 1.189 151 L CA -1.637 53.220 54.840 0.029 0.000 0.846 151 L CB 0.425 42.507 42.059 0.038 0.000 1.111 151 L HN 0.071 nan 8.230 nan 0.000 0.475 152 P HA 0.040 nan 4.420 nan 0.000 0.268 152 P C -0.779 176.516 177.300 -0.008 0.000 1.205 152 P CA -0.166 62.929 63.100 -0.008 0.000 0.771 152 P CB 1.046 32.742 31.700 -0.007 0.000 0.858 153 V N 4.628 124.512 119.914 -0.051 0.000 2.394 153 V HA 0.355 4.475 4.120 0.000 0.000 0.282 153 V C 0.854 176.874 176.094 -0.124 0.000 1.031 153 V CA -0.456 61.805 62.300 -0.065 0.000 0.881 153 V CB 0.940 32.713 31.823 -0.083 0.000 0.982 153 V HN 0.516 nan 8.190 nan 0.000 0.451 154 R N 2.689 123.166 120.500 -0.039 0.000 2.393 154 R HA 0.666 5.007 4.340 0.000 0.000 0.310 154 R C 0.225 176.466 176.300 -0.097 0.000 0.968 154 R CA -0.283 55.805 56.100 -0.020 0.000 0.867 154 R CB 1.704 32.102 30.300 0.163 0.000 1.124 154 R HN 0.889 nan 8.270 nan 0.000 0.450 155 G N 0.633 109.413 108.800 -0.033 0.000 2.511 155 G HA2 0.175 4.135 3.960 0.000 0.000 0.316 155 G HA3 0.175 4.135 3.960 0.000 0.000 0.316 155 G C 0.884 175.786 174.900 0.004 0.000 1.210 155 G CA -0.601 44.543 45.100 0.074 0.000 0.969 155 G HN 0.955 nan 8.290 nan 0.000 0.492 156 C N -0.521 118.792 119.300 0.022 0.000 2.466 156 C HA 0.057 4.517 4.460 0.000 0.000 0.283 156 C C 1.476 176.532 174.990 0.110 0.000 1.472 156 C CA 0.561 59.629 59.018 0.082 0.000 1.765 156 C CB -1.035 26.743 27.740 0.063 0.000 1.724 156 C HN 0.628 nan 8.230 nan 0.000 0.560 157 D N 0.846 121.303 120.400 0.095 0.000 2.336 157 D HA 0.026 4.666 4.640 0.000 0.000 0.229 157 D C 1.116 177.467 176.300 0.085 0.000 1.061 157 D CA -0.119 53.930 54.000 0.081 0.000 0.875 157 D CB -0.849 39.992 40.800 0.069 0.000 0.904 157 D HN 0.661 nan 8.370 nan 0.000 0.525 158 L N -0.944 120.353 121.223 0.123 0.000 3.843 158 L HA -0.208 4.132 4.340 0.000 0.000 0.411 158 L C -0.379 176.534 176.870 0.071 0.000 1.205 158 L CA 0.780 55.694 54.840 0.124 0.000 0.945 158 L CB -1.588 40.525 42.059 0.091 0.000 1.929 158 L HN 0.123 nan 8.230 nan 0.000 0.934 159 E N 0.568 120.798 120.200 0.050 0.000 2.212 159 E HA 0.538 4.888 4.350 0.000 0.000 0.270 159 E C 0.243 176.825 176.600 -0.029 0.000 0.956 159 E CA -0.959 55.449 56.400 0.013 0.000 0.825 159 E CB 1.995 31.702 29.700 0.012 0.000 1.167 159 E HN -0.034 nan 8.360 nan 0.000 0.400 160 I N 1.443 121.984 120.570 -0.049 0.000 2.496 160 I HA 0.068 4.238 4.170 0.000 0.000 0.285 160 I C 1.088 177.095 176.117 -0.184 0.000 1.080 160 I CA 0.127 61.368 61.300 -0.099 0.000 1.404 160 I CB 0.525 38.484 38.000 -0.067 0.000 1.403 160 I HN 0.588 nan 8.210 nan 0.000 0.539 161 A N 4.145 126.755 122.820 -0.350 0.000 2.431 161 A HA 0.665 4.985 4.320 0.000 0.000 0.239 161 A C 0.861 178.186 177.584 -0.431 0.000 1.230 161 A CA 0.584 52.297 52.037 -0.542 0.000 0.928 161 A CB 0.243 18.446 19.000 -1.328 0.000 1.006 161 A HN 0.940 nan 8.150 nan 0.000 0.520 162 G N -0.220 108.409 108.800 -0.285 0.000 2.398 162 G HA2 0.435 4.395 3.960 0.000 0.000 0.251 162 G HA3 0.435 4.395 3.960 0.000 0.000 0.251 162 G C -1.381 173.456 174.900 -0.104 0.000 1.277 162 G CA -0.071 44.928 45.100 -0.168 0.000 0.927 162 G HN 0.920 nan 8.290 nan 0.000 0.477 163 K N -1.394 118.974 120.400 -0.053 0.000 2.568 163 K HA 0.686 5.006 4.320 0.000 0.000 0.273 163 K C -1.247 175.364 176.600 0.018 0.000 0.951 163 K CA -0.959 55.319 56.287 -0.016 0.000 0.854 163 K CB 1.934 34.427 32.500 -0.011 0.000 1.424 163 K HN 0.669 nan 8.250 nan 0.000 0.427 164 V N 3.000 122.935 119.914 0.035 0.000 2.488 164 V HA 0.139 4.259 4.120 0.000 0.000 0.277 164 V C 0.960 177.094 176.094 0.066 0.000 1.046 164 V CA -0.088 62.250 62.300 0.062 0.000 0.986 164 V CB 0.902 32.767 31.823 0.071 0.000 0.989 164 V HN 0.766 nan 8.190 nan 0.000 0.475 165 V N -0.221 119.744 119.914 0.085 0.000 3.604 165 V HA 0.510 4.630 4.120 0.000 0.000 0.277 165 V C 0.186 176.339 176.094 0.099 0.000 1.399 165 V CA 0.564 62.912 62.300 0.080 0.000 1.034 165 V CB 0.647 32.513 31.823 0.073 0.000 0.824 165 V HN 0.802 nan 8.190 nan 0.000 0.439 166 D N -1.197 119.287 120.400 0.140 0.000 2.738 166 D HA 0.502 5.142 4.640 0.000 0.000 0.308 166 D C -1.720 174.708 176.300 0.212 0.000 1.311 166 D CA -0.398 53.692 54.000 0.149 0.000 0.799 166 D CB 1.829 42.709 40.800 0.133 0.000 1.332 166 D HN 0.126 nan 8.370 nan 0.000 0.441 167 I N 1.214 121.903 120.570 0.199 0.000 2.466 167 I HA 0.378 4.548 4.170 0.000 0.000 0.289 167 I C -0.861 175.427 176.117 0.285 0.000 1.026 167 I CA -0.695 60.749 61.300 0.240 0.000 1.078 167 I CB 1.558 39.644 38.000 0.143 0.000 1.249 167 I HN 0.238 nan 8.210 nan 0.000 0.429 168 W N 6.811 128.173 121.300 0.102 0.000 2.351 168 W HA 0.569 5.228 4.660 -0.000 0.000 0.311 168 W C -0.156 176.402 176.519 0.065 0.000 1.168 168 W CA -0.610 56.795 57.345 0.101 0.000 1.200 168 W CB 1.329 30.906 29.460 0.196 0.000 1.221 168 W HN 0.167 nan 8.180 nan 0.000 0.519 169 V N 0.612 120.592 119.914 0.109 0.000 2.914 169 V HA 0.523 4.643 4.120 0.000 0.000 0.314 169 V C -0.794 175.252 176.094 -0.080 0.000 1.084 169 V CA -1.056 61.232 62.300 -0.021 0.000 0.963 169 V CB 2.178 33.904 31.823 -0.161 0.000 1.025 169 V HN 0.467 nan 8.190 nan 0.000 0.432 170 D N 2.039 122.397 120.400 -0.070 0.000 2.347 170 D HA 0.356 4.997 4.640 0.000 0.000 0.235 170 D C 0.760 176.974 176.300 -0.143 0.000 1.149 170 D CA -0.115 53.852 54.000 -0.055 0.000 0.850 170 D CB 1.654 42.452 40.800 -0.004 0.000 1.061 170 D HN 0.544 nan 8.370 nan 0.000 0.487 171 I N 6.582 127.030 120.570 -0.204 0.000 2.133 171 I HA -0.128 4.043 4.170 0.000 0.000 0.238 171 I C -0.611 175.543 176.117 0.063 0.000 1.074 171 I CA 0.868 62.021 61.300 -0.245 0.000 1.342 171 I CB -0.928 36.946 38.000 -0.210 0.000 1.053 171 I HN 0.477 nan 8.210 nan 0.000 0.404 172 P HA -0.142 nan 4.420 nan 0.000 0.223 172 P C 0.680 178.035 177.300 0.092 0.000 1.151 172 P CA 1.528 64.686 63.100 0.097 0.000 0.787 172 P CB -0.042 31.701 31.700 0.072 0.000 0.788 173 E N -0.627 119.616 120.200 0.073 0.000 2.526 173 E HA 0.072 4.422 4.350 0.000 0.000 0.208 173 E C -0.120 176.532 176.600 0.087 0.000 0.997 173 E CA -0.229 56.210 56.400 0.064 0.000 0.961 173 E CB 0.020 29.741 29.700 0.036 0.000 1.030 173 E HN 0.226 nan 8.360 nan 0.000 0.483 174 Q N 0.423 120.310 119.800 0.146 0.000 2.448 174 Q HA -0.200 4.140 4.340 0.000 0.000 0.356 174 Q C -0.360 175.712 176.000 0.120 0.000 1.430 174 Q CA 0.915 56.861 55.803 0.239 0.000 1.011 174 Q CB -1.764 27.104 28.738 0.217 0.000 1.203 174 Q HN 0.435 nan 8.270 nan 0.000 0.351 175 M N -3.009 116.631 119.600 0.067 0.000 2.578 175 M HA 0.800 5.280 4.480 0.000 0.000 0.276 175 M C -0.886 175.424 176.300 0.017 0.000 1.245 175 M CA -0.785 54.537 55.300 0.036 0.000 0.871 175 M CB 1.676 34.286 32.600 0.017 0.000 1.722 175 M HN 0.063 nan 8.290 nan 0.000 0.473 176 A N 1.530 124.359 122.820 0.015 0.000 2.450 176 A HA 0.584 4.904 4.320 0.000 0.000 0.255 176 A C 0.406 177.965 177.584 -0.042 0.000 1.096 176 A CA -0.438 51.609 52.037 0.017 0.000 0.778 176 A CB 0.237 19.254 19.000 0.027 0.000 1.031 176 A HN 0.919 nan 8.150 nan 0.000 0.494 177 R N 0.933 121.404 120.500 -0.048 0.000 2.243 177 R HA 0.256 4.596 4.340 0.000 0.000 0.193 177 R C -0.843 175.088 176.300 -0.614 0.000 0.933 177 R CA 0.756 56.671 56.100 -0.307 0.000 1.105 177 R CB 0.289 30.444 30.300 -0.242 0.000 1.169 177 R HN 0.690 nan 8.270 nan 0.000 0.599 178 F N 0.259 120.256 119.950 0.079 0.000 2.613 178 F HA 0.467 4.994 4.527 0.000 0.000 0.314 178 F C -0.276 175.568 175.800 0.073 0.000 1.075 178 F CA -0.942 57.070 58.000 0.020 0.000 0.945 178 F CB 1.429 40.353 39.000 -0.126 0.000 1.310 178 F HN -0.319 nan 8.300 nan 0.000 0.467 179 L N 1.728 123.095 121.223 0.241 0.000 2.265 179 L HA 0.349 4.689 4.340 0.000 0.000 0.289 179 L C -0.061 176.898 176.870 0.149 0.000 1.033 179 L CA -0.442 54.514 54.840 0.192 0.000 0.814 179 L CB 1.321 43.465 42.059 0.142 0.000 1.203 179 L HN 0.671 nan 8.230 nan 0.000 0.423 180 E N 3.087 123.398 120.200 0.185 0.000 2.299 180 E HA 0.272 4.622 4.350 0.000 0.000 0.272 180 E C -1.219 175.446 176.600 0.109 0.000 1.043 180 E CA -0.370 56.101 56.400 0.117 0.000 0.895 180 E CB 1.002 30.879 29.700 0.296 0.000 1.011 180 E HN 0.293 nan 8.360 nan 0.000 0.432 181 V N 4.999 124.957 119.914 0.073 0.000 2.495 181 V HA 0.230 4.350 4.120 0.000 0.000 0.298 181 V C -0.149 175.973 176.094 0.047 0.000 1.031 181 V CA -0.743 61.600 62.300 0.072 0.000 0.871 181 V CB 1.715 33.605 31.823 0.111 0.000 0.988 181 V HN 0.724 nan 8.190 nan 0.000 0.432 182 E N 3.888 124.105 120.200 0.027 0.000 2.174 182 E HA 0.530 4.880 4.350 0.000 0.000 0.282 182 E C -1.100 175.494 176.600 -0.010 0.000 0.992 182 E CA -0.413 55.995 56.400 0.014 0.000 0.803 182 E CB 1.273 30.982 29.700 0.015 0.000 1.090 182 E HN 0.522 nan 8.360 nan 0.000 0.396 183 L N 3.338 124.557 121.223 -0.005 0.000 2.416 183 L HA 0.265 4.606 4.340 0.000 0.000 0.262 183 L C 1.839 178.697 176.870 -0.021 0.000 1.093 183 L CA -0.655 54.173 54.840 -0.019 0.000 0.801 183 L CB 0.549 42.613 42.059 0.008 0.000 1.191 183 L HN 0.549 nan 8.230 nan 0.000 0.459 184 K N 0.875 121.258 120.400 -0.028 0.000 2.163 184 K HA -0.248 4.072 4.320 0.000 0.000 0.210 184 K C 1.032 177.625 176.600 -0.011 0.000 1.048 184 K CA 2.377 58.651 56.287 -0.021 0.000 0.928 184 K CB -0.134 32.355 32.500 -0.018 0.000 0.716 184 K HN 0.811 nan 8.250 nan 0.000 0.459 185 D N -1.767 118.629 120.400 -0.007 0.000 2.319 185 D HA 0.040 4.681 4.640 0.000 0.000 0.230 185 D C 0.998 177.296 176.300 -0.004 0.000 1.094 185 D CA 0.797 54.794 54.000 -0.005 0.000 0.856 185 D CB 0.194 40.991 40.800 -0.004 0.000 0.915 185 D HN 0.336 nan 8.370 nan 0.000 0.517 186 G N 0.084 108.882 108.800 -0.003 0.000 2.234 186 G HA2 -0.316 3.645 3.960 0.000 0.000 0.260 186 G HA3 -0.316 3.645 3.960 0.000 0.000 0.260 186 G C 0.505 175.406 174.900 0.002 0.000 0.987 186 G CA 0.580 45.680 45.100 0.000 0.000 0.625 186 G HN 0.855 nan 8.290 nan 0.000 0.532 187 S N 0.074 115.773 115.700 -0.001 0.000 2.632 187 S HA 0.713 5.183 4.470 0.000 0.000 0.267 187 S C 0.390 174.991 174.600 0.002 0.000 1.276 187 S CA 0.660 58.859 58.200 -0.003 0.000 0.998 187 S CB 1.785 64.976 63.200 -0.014 0.000 0.953 187 S HN 1.604 nan 8.310 nan 0.000 0.547 188 T N -0.588 113.966 114.554 -0.000 0.000 2.944 188 T HA 0.735 5.085 4.350 0.000 0.000 0.284 188 T C -0.569 174.110 174.700 -0.035 0.000 1.010 188 T CA -1.059 61.042 62.100 0.002 0.000 1.025 188 T CB 0.841 69.725 68.868 0.026 0.000 1.079 188 T HN 0.626 nan 8.240 nan 0.000 0.516 189 R N 0.787 121.268 120.500 -0.031 0.000 2.795 189 R HA 0.498 4.839 4.340 0.000 0.000 0.275 189 R C -0.727 175.486 176.300 -0.145 0.000 0.981 189 R CA -0.968 55.078 56.100 -0.091 0.000 0.917 189 R CB 1.707 31.995 30.300 -0.021 0.000 1.202 189 R HN 0.698 nan 8.270 nan 0.000 0.469 190 L N 2.740 123.788 121.223 -0.292 0.000 2.305 190 L HA 0.373 4.713 4.340 0.000 0.000 0.281 190 L C -0.222 176.605 176.870 -0.071 0.000 1.085 190 L CA -0.644 53.994 54.840 -0.338 0.000 0.813 190 L CB 0.519 42.080 42.059 -0.830 0.000 1.157 190 L HN 0.117 nan 8.230 nan 0.000 0.436 191 L N 5.098 126.381 121.223 0.100 0.000 2.333 191 L HA 0.492 4.832 4.340 0.000 0.000 0.280 191 L C -2.186 174.843 176.870 0.266 0.000 1.004 191 L CA -1.944 52.988 54.840 0.153 0.000 0.820 191 L CB 1.855 43.996 42.059 0.137 0.000 1.247 191 L HN 0.250 nan 8.230 nan 0.000 0.416 192 P HA 0.031 nan 4.420 nan 0.000 0.265 192 P C 0.936 178.198 177.300 -0.064 0.000 1.193 192 P CA -0.270 62.820 63.100 -0.016 0.000 0.765 192 P CB 0.546 32.227 31.700 -0.032 0.000 0.823 193 M N 2.764 122.264 119.600 -0.167 0.000 2.108 193 M HA -0.214 4.266 4.480 0.000 0.000 0.257 193 M C 1.344 177.611 176.300 -0.055 0.000 1.071 193 M CA 2.101 57.351 55.300 -0.083 0.000 1.093 193 M CB -1.555 30.980 32.600 -0.109 0.000 1.345 193 M HN 0.375 nan 8.290 nan 0.000 0.403 194 Q N -1.472 118.279 119.800 -0.082 0.000 2.515 194 Q HA 0.047 4.387 4.340 0.000 0.000 0.212 194 Q C 0.975 176.962 176.000 -0.022 0.000 0.970 194 Q CA 0.718 56.492 55.803 -0.049 0.000 0.941 194 Q CB -0.115 28.587 28.738 -0.060 0.000 0.998 194 Q HN 0.409 nan 8.270 nan 0.000 0.518 195 M N -0.422 119.172 119.600 -0.011 0.000 2.340 195 M HA 0.238 4.718 4.480 0.000 0.000 0.345 195 M C -0.338 175.974 176.300 0.021 0.000 1.008 195 M CA -0.001 55.300 55.300 0.002 0.000 0.987 195 M CB 0.842 33.440 32.600 -0.003 0.000 1.598 195 M HN -0.011 nan 8.290 nan 0.000 0.569 196 V N -0.737 119.197 119.914 0.033 0.000 2.864 196 V HA 0.690 4.810 4.120 0.000 0.000 0.314 196 V C -0.687 175.445 176.094 0.064 0.000 1.073 196 V CA -0.979 61.355 62.300 0.057 0.000 0.956 196 V CB 2.619 34.483 31.823 0.069 0.000 1.023 196 V HN 0.322 nan 8.190 nan 0.000 0.435 197 K N 3.111 123.568 120.400 0.095 0.000 2.389 197 K HA 0.621 4.941 4.320 0.000 0.000 0.261 197 K C -1.015 175.640 176.600 0.092 0.000 1.014 197 K CA -0.585 55.758 56.287 0.093 0.000 0.920 197 K CB 1.457 34.028 32.500 0.118 0.000 1.149 197 K HN 0.756 nan 8.250 nan 0.000 0.444 198 V N 5.479 125.433 119.914 0.067 0.000 2.403 198 V HA 0.037 4.158 4.120 0.000 0.000 0.265 198 V C 0.302 176.427 176.094 0.052 0.000 1.034 198 V CA -0.081 62.255 62.300 0.060 0.000 1.036 198 V CB 0.024 31.877 31.823 0.050 0.000 1.032 198 V HN 0.825 nan 8.190 nan 0.000 0.478 199 Q N 2.941 122.774 119.800 0.054 0.000 2.448 199 Q HA 0.382 4.722 4.340 0.000 0.000 0.192 199 Q C 1.274 177.294 176.000 0.033 0.000 1.001 199 Q CA -0.081 55.745 55.803 0.038 0.000 1.018 199 Q CB 0.853 29.611 28.738 0.033 0.000 1.290 199 Q HN 0.747 nan 8.270 nan 0.000 0.517 200 S N -0.459 115.256 115.700 0.025 0.000 2.470 200 S HA -0.046 4.424 4.470 0.000 0.000 0.222 200 S C 0.927 175.541 174.600 0.023 0.000 1.024 200 S CA 0.683 58.897 58.200 0.023 0.000 0.931 200 S CB -0.122 63.088 63.200 0.017 0.000 0.791 200 S HN 0.675 nan 8.310 nan 0.000 0.513 201 N N 1.670 120.383 118.700 0.022 0.000 2.184 201 N HA 0.172 4.912 4.740 0.000 0.000 0.206 201 N C 0.069 175.596 175.510 0.028 0.000 1.151 201 N CA -0.451 52.611 53.050 0.021 0.000 0.878 201 N CB 0.161 38.657 38.487 0.015 0.000 1.014 201 N HN 0.723 nan 8.380 nan 0.000 0.512 202 R N -1.781 118.742 120.500 0.038 0.000 2.728 202 R HA 0.535 4.875 4.340 0.000 0.000 0.274 202 R C -2.221 174.121 176.300 0.070 0.000 1.032 202 R CA -0.847 55.284 56.100 0.052 0.000 0.866 202 R CB 0.662 31.000 30.300 0.064 0.000 1.263 202 R HN -0.194 nan 8.270 nan 0.000 0.475 203 V N 1.769 121.730 119.914 0.078 0.000 2.398 203 V HA 0.335 4.455 4.120 0.000 0.000 0.286 203 V C -0.870 175.308 176.094 0.139 0.000 1.026 203 V CA -0.610 61.749 62.300 0.098 0.000 0.868 203 V CB 1.183 33.055 31.823 0.081 0.000 0.982 203 V HN 0.719 nan 8.190 nan 0.000 0.443 204 H N 3.556 122.658 119.070 0.055 0.000 2.488 204 H HA 0.638 5.194 4.556 0.000 0.000 0.322 204 H C -0.802 174.579 175.328 0.088 0.000 1.078 204 H CA -0.334 55.753 56.048 0.065 0.000 1.260 204 H CB 1.625 31.415 29.762 0.047 0.000 1.425 204 H HN 0.384 nan 8.280 nan 0.000 0.471 205 V N 5.937 125.635 119.914 -0.361 0.000 2.304 205 V HA 0.080 4.201 4.120 0.000 0.000 0.278 205 V C 0.835 176.770 176.094 -0.264 0.000 1.018 205 V CA -0.739 61.472 62.300 -0.148 0.000 0.814 205 V CB 0.846 32.738 31.823 0.114 0.000 1.021 205 V HN 0.833 nan 8.190 nan 0.000 0.440 206 N N 4.891 123.513 118.700 -0.130 0.000 2.207 206 N HA -0.074 4.666 4.740 0.000 0.000 0.182 206 N C 1.934 177.427 175.510 -0.029 0.000 1.020 206 N CA 1.641 54.672 53.050 -0.032 0.000 0.858 206 N CB 0.103 38.644 38.487 0.090 0.000 0.991 206 N HN 0.671 nan 8.380 nan 0.000 0.427 207 A N 0.315 123.108 122.820 -0.045 0.000 1.958 207 A HA -0.041 4.279 4.320 0.000 0.000 0.221 207 A C 0.573 178.101 177.584 -0.094 0.000 1.178 207 A CA 1.201 53.196 52.037 -0.071 0.000 0.642 207 A CB -0.651 18.298 19.000 -0.085 0.000 0.816 207 A HN 0.350 nan 8.150 nan 0.000 0.453 208 L N -0.430 120.728 121.223 -0.109 0.000 2.362 208 L HA 0.457 4.797 4.340 0.000 0.000 0.271 208 L C 0.316 177.217 176.870 0.051 0.000 1.002 208 L CA -0.698 54.075 54.840 -0.112 0.000 0.818 208 L CB 2.058 43.901 42.059 -0.359 0.000 1.298 208 L HN 0.215 nan 8.230 nan 0.000 0.420 209 S N -0.026 115.722 115.700 0.082 0.000 2.600 209 S HA 0.146 4.616 4.470 0.000 0.000 0.265 209 S C 1.198 175.985 174.600 0.312 0.000 1.325 209 S CA -0.129 58.163 58.200 0.153 0.000 1.002 209 S CB 1.365 64.624 63.200 0.098 0.000 0.921 209 S HN 0.775 nan 8.310 nan 0.000 0.554 210 S N 1.016 116.868 115.700 0.253 0.000 2.356 210 S HA -0.211 4.259 4.470 0.000 0.000 0.223 210 S C 1.479 176.262 174.600 0.306 0.000 1.032 210 S CA 1.156 59.495 58.200 0.232 0.000 1.005 210 S CB -1.122 62.090 63.200 0.020 0.000 0.867 210 S HN 0.926 nan 8.310 nan 0.000 0.449 211 D N 1.894 122.406 120.400 0.186 0.000 2.354 211 D HA -0.129 4.511 4.640 0.000 0.000 0.216 211 D C 1.547 177.960 176.300 0.188 0.000 0.970 211 D CA 0.668 54.760 54.000 0.153 0.000 0.905 211 D CB -0.466 40.394 40.800 0.099 0.000 0.903 211 D HN 0.471 nan 8.370 nan 0.000 0.508 212 L N -1.115 120.250 121.223 0.238 0.000 2.592 212 L HA 0.149 4.489 4.340 0.000 0.000 0.227 212 L C 1.524 178.514 176.870 0.200 0.000 1.127 212 L CA -0.259 54.694 54.840 0.189 0.000 0.884 212 L CB -0.182 41.931 42.059 0.090 0.000 1.065 212 L HN -0.156 nan 8.230 nan 0.000 0.457 213 F N 0.505 120.511 119.950 0.093 0.000 2.163 213 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 213 F C 2.606 178.404 175.800 -0.003 0.000 1.094 213 F CA 1.184 59.220 58.000 0.060 0.000 1.290 213 F CB -0.467 38.549 39.000 0.027 0.000 1.017 213 F HN 0.050 nan 8.300 nan 0.000 0.483 214 A N 0.159 123.085 122.820 0.176 0.000 1.940 214 A HA -0.122 4.198 4.320 0.000 0.000 0.219 214 A C 2.513 180.068 177.584 -0.047 0.000 1.176 214 A CA 1.793 53.861 52.037 0.053 0.000 0.631 214 A CB -1.615 17.413 19.000 0.048 0.000 0.814 214 A HN 0.404 nan 8.150 nan 0.000 0.446 215 G N -0.314 108.457 108.800 -0.048 0.000 2.471 215 G HA2 0.075 4.035 3.960 0.000 0.000 0.219 215 G HA3 0.075 4.035 3.960 0.000 0.000 0.219 215 G C 0.700 175.145 174.900 -0.759 0.000 1.125 215 G CA 0.233 45.215 45.100 -0.195 0.000 0.775 215 G HN 0.515 nan 8.290 nan 0.000 0.548 216 I N 2.043 122.157 120.570 -0.761 0.000 2.821 216 I HA 0.024 4.194 4.170 0.000 0.000 0.294 216 I C -1.827 173.924 176.117 -0.610 0.000 1.210 216 I CA -1.352 59.389 61.300 -0.933 0.000 1.430 216 I CB 0.426 38.206 38.000 -0.367 0.000 1.356 216 I HN -0.072 nan 8.210 nan 0.000 0.563 217 P HA -0.095 nan 4.420 nan 0.000 0.257 217 P C 0.000 177.119 177.300 -0.302 0.000 1.153 217 P CA 0.399 63.273 63.100 -0.376 0.000 0.762 217 P CB 0.125 31.617 31.700 -0.346 0.000 0.743 218 T N 1.714 116.121 114.554 -0.245 0.000 2.732 218 T HA 0.574 4.924 4.350 0.000 0.000 0.287 218 T C 0.530 175.100 174.700 -0.217 0.000 0.993 218 T CA -0.592 61.384 62.100 -0.207 0.000 0.966 218 T CB 0.370 69.147 68.868 -0.152 0.000 1.047 218 T HN 0.314 nan 8.240 nan 0.000 0.527 219 I N -1.835 118.619 120.570 -0.194 0.000 2.846 219 I HA 0.553 4.723 4.170 0.000 0.000 0.307 219 I C 1.071 177.121 176.117 -0.111 0.000 1.053 219 I CA -1.347 59.845 61.300 -0.181 0.000 1.050 219 I CB 2.149 40.008 38.000 -0.234 0.000 1.239 219 I HN 0.781 nan 8.210 nan 0.000 0.439 220 K N 1.922 122.270 120.400 -0.087 0.000 2.099 220 K HA 0.166 4.486 4.320 0.000 0.000 0.203 220 K C 0.120 176.705 176.600 -0.025 0.000 1.047 220 K CA 0.658 56.911 56.287 -0.057 0.000 0.963 220 K CB -0.176 32.289 32.500 -0.058 0.000 0.759 220 K HN 0.696 nan 8.250 nan 0.000 0.451 221 S N 2.871 118.569 115.700 -0.003 0.000 2.480 221 S HA 0.280 4.751 4.470 0.000 0.000 0.286 221 S C -2.348 172.296 174.600 0.072 0.000 1.180 221 S CA -1.404 56.811 58.200 0.025 0.000 1.075 221 S CB 1.793 65.009 63.200 0.027 0.000 0.996 221 S HN 0.085 nan 8.310 nan 0.000 0.487 222 P HA 0.066 nan 4.420 nan 0.000 0.245 222 P C 0.892 178.340 177.300 0.246 0.000 1.212 222 P CA 0.462 63.654 63.100 0.155 0.000 0.774 222 P CB -0.169 31.588 31.700 0.094 0.000 0.999 223 T N -3.531 111.107 114.554 0.139 0.000 3.182 223 T HA 0.296 4.647 4.350 0.000 0.000 0.277 223 T C 0.095 174.794 174.700 -0.002 0.000 1.013 223 T CA -0.449 61.631 62.100 -0.033 0.000 0.900 223 T CB -0.430 68.365 68.868 -0.120 0.000 1.098 223 T HN 0.225 nan 8.240 nan 0.000 0.543 224 E N -0.698 119.683 120.200 0.302 0.000 2.430 224 E HA 0.728 5.078 4.350 0.000 0.000 0.279 224 E C -1.909 174.888 176.600 0.327 0.000 1.003 224 E CA -1.286 55.303 56.400 0.316 0.000 0.801 224 E CB 2.066 31.837 29.700 0.117 0.000 1.313 224 E HN 0.035 nan 8.360 nan 0.000 0.459 225 V N 0.915 120.960 119.914 0.217 0.000 2.841 225 V HA 0.634 4.754 4.120 0.000 0.000 0.310 225 V C -0.906 175.182 176.094 -0.010 0.000 1.090 225 V CA 0.053 62.342 62.300 -0.019 0.000 0.930 225 V CB 2.176 33.824 31.823 -0.292 0.000 1.014 225 V HN 0.962 nan 8.190 nan 0.000 0.425 226 T N 3.931 118.451 114.554 -0.057 0.000 2.928 226 T HA 0.477 4.827 4.350 0.000 0.000 0.284 226 T C 1.340 176.021 174.700 -0.031 0.000 1.008 226 T CA -0.574 61.508 62.100 -0.030 0.000 1.057 226 T CB 1.423 70.267 68.868 -0.041 0.000 1.018 226 T HN 0.577 nan 8.240 nan 0.000 0.493 227 L N 1.005 122.230 121.223 0.004 0.000 2.034 227 L HA -0.161 4.179 4.340 0.000 0.000 0.217 227 L C 2.593 179.464 176.870 0.003 0.000 1.077 227 L CA 1.382 56.234 54.840 0.020 0.000 0.769 227 L CB -0.884 41.194 42.059 0.032 0.000 0.890 227 L HN 0.622 nan 8.230 nan 0.000 0.435 228 L N -0.010 121.201 121.223 -0.020 0.000 2.013 228 L HA -0.258 4.082 4.340 0.000 0.000 0.212 228 L C 2.433 179.210 176.870 -0.156 0.000 1.073 228 L CA 1.898 56.700 54.840 -0.064 0.000 0.753 228 L CB -0.418 41.591 42.059 -0.084 0.000 0.890 228 L HN 0.195 nan 8.230 nan 0.000 0.432 229 E N -0.776 119.325 120.200 -0.164 0.000 2.077 229 E HA -0.230 4.120 4.350 0.000 0.000 0.193 229 E C 2.098 178.578 176.600 -0.201 0.000 0.989 229 E CA 1.403 57.669 56.400 -0.224 0.000 0.800 229 E CB -0.093 29.471 29.700 -0.226 0.000 0.746 229 E HN 0.566 nan 8.360 nan 0.000 0.452 230 E N 0.522 120.643 120.200 -0.132 0.000 2.033 230 E HA -0.251 4.099 4.350 0.000 0.000 0.199 230 E C 1.799 178.419 176.600 0.032 0.000 1.011 230 E CA 1.634 58.016 56.400 -0.031 0.000 0.815 230 E CB -0.114 29.639 29.700 0.088 0.000 0.755 230 E HN 0.197 nan 8.360 nan 0.000 0.451 231 D N 0.063 120.488 120.400 0.041 0.000 2.149 231 D HA -0.141 4.499 4.640 0.000 0.000 0.198 231 D C 1.763 178.130 176.300 0.111 0.000 0.990 231 D CA 1.183 55.248 54.000 0.108 0.000 0.839 231 D CB 0.066 40.970 40.800 0.174 0.000 0.948 231 D HN 0.062 nan 8.370 nan 0.000 0.460 232 K N -0.303 120.055 120.400 -0.070 0.000 2.103 232 K HA -0.027 4.293 4.320 0.000 0.000 0.204 232 K C 2.132 178.712 176.600 -0.034 0.000 1.052 232 K CA 0.598 56.774 56.287 -0.184 0.000 0.945 232 K CB 0.059 32.224 32.500 -0.558 0.000 0.722 232 K HN 0.230 nan 8.250 nan 0.000 0.443 233 I N 0.687 121.222 120.570 -0.058 0.000 2.233 233 I HA -0.303 3.867 4.170 0.000 0.000 0.243 233 I C 2.468 178.647 176.117 0.104 0.000 1.093 233 I CA 0.921 62.209 61.300 -0.020 0.000 1.380 233 I CB -0.301 37.625 38.000 -0.124 0.000 1.067 233 I HN 0.180 nan 8.210 nan 0.000 0.413 234 C N 0.847 120.220 119.300 0.122 0.000 2.436 234 C HA -0.109 4.351 4.460 0.000 0.000 0.277 234 C C 3.012 178.074 174.990 0.120 0.000 1.241 234 C CA 1.036 60.131 59.018 0.128 0.000 1.721 234 C CB -1.794 26.022 27.740 0.126 0.000 2.043 234 C HN 0.684 nan 8.230 nan 0.000 0.472 235 G N -0.969 107.924 108.800 0.155 0.000 2.514 235 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 235 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 235 G C 1.426 176.425 174.900 0.164 0.000 1.198 235 G CA 1.396 46.602 45.100 0.178 0.000 0.780 235 G HN 0.595 nan 8.290 nan 0.000 0.565 236 Y N 0.981 121.323 120.300 0.070 0.000 2.128 236 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 236 Y C 2.902 178.802 175.900 -0.000 0.000 1.154 236 Y CA 1.940 60.062 58.100 0.036 0.000 1.149 236 Y CB -0.287 38.164 38.460 -0.016 0.000 0.976 236 Y HN 0.053 nan 8.280 nan 0.000 0.505 237 V N 0.210 120.167 119.914 0.073 0.000 2.270 237 V HA -0.288 3.832 4.120 0.000 0.000 0.245 237 V C 2.688 178.732 176.094 -0.083 0.000 1.043 237 V CA 1.705 63.983 62.300 -0.037 0.000 1.014 237 V CB -1.563 30.272 31.823 0.020 0.000 0.645 237 V HN 0.560 nan 8.190 nan 0.000 0.447 238 A N 0.732 123.535 122.820 -0.029 0.000 1.917 238 A HA -0.202 4.118 4.320 0.000 0.000 0.219 238 A C 2.390 179.933 177.584 -0.068 0.000 1.182 238 A CA 2.191 54.205 52.037 -0.038 0.000 0.633 238 A CB -1.356 17.640 19.000 -0.007 0.000 0.819 238 A HN 0.573 nan 8.150 nan 0.000 0.448 239 G N -0.931 107.834 108.800 -0.059 0.000 2.470 239 G HA2 0.045 4.005 3.960 0.000 0.000 0.220 239 G HA3 0.045 4.005 3.960 0.000 0.000 0.220 239 G C 1.422 176.289 174.900 -0.056 0.000 1.121 239 G CA 1.214 46.306 45.100 -0.014 0.000 0.766 239 G HN 0.757 nan 8.290 nan 0.000 0.553 240 G N 1.058 109.769 108.800 -0.149 0.000 2.442 240 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 240 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 240 G C 1.758 176.596 174.900 -0.103 0.000 1.141 240 G CA 0.785 45.798 45.100 -0.145 0.000 0.763 240 G HN 0.448 nan 8.290 nan 0.000 0.554 241 L N -0.409 120.747 121.223 -0.111 0.000 1.989 241 L HA -0.104 4.236 4.340 0.000 0.000 0.211 241 L C 2.921 179.706 176.870 -0.142 0.000 1.071 241 L CA 1.722 56.502 54.840 -0.101 0.000 0.749 241 L CB -0.343 41.663 42.059 -0.088 0.000 0.890 241 L HN 0.260 nan 8.230 nan 0.000 0.431 242 M N -1.519 117.931 119.600 -0.250 0.000 2.099 242 M HA -0.212 4.268 4.480 0.000 0.000 0.262 242 M C 2.050 178.145 176.300 -0.341 0.000 1.067 242 M CA 1.868 56.933 55.300 -0.391 0.000 1.124 242 M CB 0.005 32.181 32.600 -0.707 0.000 1.353 242 M HN 0.127 nan 8.290 nan 0.000 0.410 243 Y N -0.801 119.457 120.300 -0.070 0.000 2.523 243 Y HA 0.256 4.807 4.550 0.000 0.000 0.279 243 Y C 2.185 178.048 175.900 -0.062 0.000 1.139 243 Y CA 0.612 58.671 58.100 -0.067 0.000 1.296 243 Y CB -0.549 37.858 38.460 -0.088 0.000 1.045 243 Y HN 0.298 nan 8.280 nan 0.000 0.538 244 A N -0.492 122.355 122.820 0.045 0.000 2.238 244 A HA 0.357 4.677 4.320 0.000 0.000 0.210 244 A C 2.298 179.893 177.584 0.018 0.000 1.179 244 A CA 0.724 52.774 52.037 0.023 0.000 0.827 244 A CB -0.648 18.347 19.000 -0.009 0.000 0.856 244 A HN 0.270 nan 8.150 nan 0.000 0.488 245 A N 1.497 124.319 122.820 0.003 0.000 1.927 245 A HA -0.121 4.199 4.320 0.000 0.000 0.220 245 A C 0.251 177.844 177.584 0.014 0.000 1.185 245 A CA 2.056 54.093 52.037 -0.001 0.000 0.639 245 A CB -1.719 17.267 19.000 -0.022 0.000 0.820 245 A HN 0.437 nan 8.150 nan 0.000 0.451 246 P HA -0.211 nan 4.420 nan 0.000 0.217 246 P C 0.594 177.911 177.300 0.028 0.000 1.162 246 P CA 1.859 64.976 63.100 0.027 0.000 0.901 246 P CB -0.163 31.558 31.700 0.034 0.000 0.793 247 K N -1.004 119.415 120.400 0.032 0.000 2.551 247 K HA 0.103 4.423 4.320 0.000 0.000 0.204 247 K C 0.913 177.538 176.600 0.041 0.000 1.033 247 K CA -0.042 56.267 56.287 0.037 0.000 1.187 247 K CB 0.141 32.667 32.500 0.044 0.000 0.900 247 K HN 0.123 nan 8.250 nan 0.000 0.499 248 R N 1.160 121.681 120.500 0.035 0.000 2.698 248 R HA 0.297 4.637 4.340 0.000 0.000 0.275 248 R C -1.481 174.838 176.300 0.031 0.000 1.001 248 R CA -0.582 55.542 56.100 0.041 0.000 0.896 248 R CB 1.187 31.510 30.300 0.039 0.000 1.218 248 R HN 0.005 nan 8.270 nan 0.000 0.462 249 K N 1.666 122.086 120.400 0.033 0.000 1.683 249 K HA -0.069 4.251 4.320 0.000 0.000 1.035 249 K C -1.628 175.004 176.600 0.054 0.000 0.700 249 K CA 0.583 56.895 56.287 0.042 0.000 0.895 249 K CB -1.173 31.356 32.500 0.048 0.000 3.419 249 K HN 1.044 nan 8.250 nan 0.000 0.132 250 S N -1.320 114.401 115.700 0.035 0.000 3.241 250 S HA 0.942 5.412 4.470 0.000 0.000 0.305 250 S C -0.429 174.174 174.600 0.006 0.000 1.234 250 S CA -0.570 57.643 58.200 0.022 0.000 1.238 250 S CB 1.502 64.721 63.200 0.032 0.000 1.504 250 S HN 1.219 nan 8.310 nan 0.000 0.508 251 V N 0.000 119.912 119.914 -0.003 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556