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 1sqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPLTEEETR VMFEKIAKYI GENLQLLVDR PDGTYCFRLH NDRVYYVSEK DATA SEQUENCE IMKLAANISG DKLVSLGTCF GKFTKTHKFR LHVTALDYLA PYAKYKVWIK DATA SEQUENCE PGAEQSFLYG NHVLKSGLGR ITENTSQYQG VVVYSMADIP LGFGVAAKST DATA SEQUENCE QDCRKVDPMA IVVFHQADIG EYVRHE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.432 55.300 0.220 0.000 0.988 1 M CB 0.000 32.731 32.600 0.218 0.000 1.302 2 R N 0.271 120.826 120.500 0.090 0.000 2.596 2 R HA 0.973 5.319 4.340 0.010 0.000 0.267 2 R C -2.766 173.584 176.300 0.083 0.000 1.026 2 R CA -1.706 54.431 56.100 0.063 0.000 1.087 2 R CB 0.130 30.452 30.300 0.036 0.000 1.132 2 R HN 0.133 nan 8.270 nan 0.000 0.531 3 P HA 0.034 nan 4.420 nan 0.000 0.272 3 P C -0.851 176.494 177.300 0.074 0.000 1.223 3 P CA -0.348 62.794 63.100 0.071 0.000 0.784 3 P CB 0.420 32.147 31.700 0.043 0.000 0.923 4 L N 1.373 122.652 121.223 0.094 0.000 2.436 4 L HA 0.270 4.616 4.340 0.010 0.000 0.265 4 L C 1.323 178.204 176.870 0.018 0.000 1.168 4 L CA 0.463 55.345 54.840 0.071 0.000 0.815 4 L CB -0.276 41.849 42.059 0.110 0.000 1.109 4 L HN 0.443 nan 8.230 nan 0.000 0.462 5 T N -2.070 112.467 114.554 -0.030 0.000 2.766 5 T HA 0.122 4.478 4.350 0.010 0.000 0.295 5 T C 1.001 175.677 174.700 -0.040 0.000 1.024 5 T CA -0.587 61.487 62.100 -0.043 0.000 1.018 5 T CB 0.575 69.398 68.868 -0.076 0.000 1.002 5 T HN 0.561 nan 8.240 nan 0.000 0.532 6 E N 0.212 120.387 120.200 -0.041 0.000 2.110 6 E HA -0.162 4.194 4.350 0.010 0.000 0.193 6 E C 1.971 178.540 176.600 -0.050 0.000 0.988 6 E CA 1.440 57.815 56.400 -0.042 0.000 0.804 6 E CB -0.171 29.502 29.700 -0.045 0.000 0.745 6 E HN 0.823 nan 8.360 nan 0.000 0.458 7 E N 1.306 121.467 120.200 -0.066 0.000 2.072 7 E HA -0.150 4.206 4.350 0.010 0.000 0.191 7 E C 1.755 178.313 176.600 -0.069 0.000 0.985 7 E CA 1.196 57.554 56.400 -0.070 0.000 0.801 7 E CB 0.021 29.663 29.700 -0.095 0.000 0.750 7 E HN 0.266 nan 8.360 nan 0.000 0.452 8 E N -0.672 119.451 120.200 -0.128 0.000 2.051 8 E HA -0.154 4.202 4.350 0.010 0.000 0.192 8 E C 2.039 178.689 176.600 0.083 0.000 0.991 8 E CA 1.694 57.987 56.400 -0.178 0.000 0.799 8 E CB -0.175 29.318 29.700 -0.346 0.000 0.748 8 E HN 0.243 nan 8.360 nan 0.000 0.449 9 T N 0.838 115.410 114.554 0.029 0.000 2.684 9 T HA -0.221 4.135 4.350 0.010 0.000 0.267 9 T C 1.817 176.539 174.700 0.037 0.000 1.036 9 T CA 1.444 63.560 62.100 0.026 0.000 1.148 9 T CB -0.196 68.680 68.868 0.013 0.000 0.863 9 T HN 0.151 nan 8.240 nan 0.000 0.436 10 R N 0.548 121.056 120.500 0.013 0.000 2.083 10 R HA -0.098 4.248 4.340 0.010 0.000 0.237 10 R C 2.369 178.728 176.300 0.098 0.000 1.137 10 R CA 1.442 57.553 56.100 0.018 0.000 0.951 10 R CB -0.595 29.695 30.300 -0.017 0.000 0.851 10 R HN 0.248 nan 8.270 nan 0.000 0.434 11 V N 2.072 122.053 119.914 0.112 0.000 2.287 11 V HA -0.328 3.798 4.120 0.010 0.000 0.248 11 V C 2.479 178.643 176.094 0.118 0.000 1.053 11 V CA 2.287 64.689 62.300 0.170 0.000 1.027 11 V CB -0.552 31.442 31.823 0.285 0.000 0.646 11 V HN 0.567 nan 8.190 nan 0.000 0.447 12 M N -0.686 118.900 119.600 -0.023 0.000 2.175 12 M HA -0.108 4.378 4.480 0.010 0.000 0.264 12 M C 2.066 178.220 176.300 -0.242 0.000 1.063 12 M CA 2.130 57.136 55.300 -0.489 0.000 1.119 12 M CB -1.097 30.870 32.600 -1.055 0.000 1.377 12 M HN 0.185 nan 8.290 nan 0.000 0.415 13 F N 1.361 121.181 119.950 -0.217 0.000 2.134 13 F HA -0.101 4.432 4.527 0.010 0.000 0.299 13 F C 2.117 177.882 175.800 -0.057 0.000 1.097 13 F CA 1.933 59.853 58.000 -0.135 0.000 1.264 13 F CB -0.093 38.856 39.000 -0.084 0.000 1.001 13 F HN 0.246 nan 8.300 nan 0.000 0.479 14 E N -0.064 120.285 120.200 0.248 0.000 2.072 14 E HA -0.254 4.102 4.350 0.010 0.000 0.191 14 E C 2.017 178.655 176.600 0.062 0.000 0.985 14 E CA 1.237 57.739 56.400 0.170 0.000 0.801 14 E CB -0.168 29.622 29.700 0.150 0.000 0.750 14 E HN 0.144 nan 8.360 nan 0.000 0.452 15 K N 1.608 122.050 120.400 0.069 0.000 2.026 15 K HA -0.122 4.204 4.320 0.010 0.000 0.208 15 K C 1.810 178.456 176.600 0.076 0.000 1.048 15 K CA 1.254 57.598 56.287 0.095 0.000 0.929 15 K CB -0.446 32.176 32.500 0.204 0.000 0.713 15 K HN 0.070 nan 8.250 nan 0.000 0.439 16 I N 0.676 121.240 120.570 -0.010 0.000 2.264 16 I HA -0.263 3.913 4.170 0.010 0.000 0.248 16 I C 2.203 178.281 176.117 -0.065 0.000 1.111 16 I CA 1.268 62.535 61.300 -0.054 0.000 1.382 16 I CB -0.405 37.493 38.000 -0.170 0.000 1.060 16 I HN 0.268 nan 8.210 nan 0.000 0.418 17 A N 0.570 123.288 122.820 -0.170 0.000 2.019 17 A HA -0.183 4.143 4.320 0.010 0.000 0.219 17 A C 2.193 179.747 177.584 -0.050 0.000 1.164 17 A CA 1.263 53.210 52.037 -0.149 0.000 0.644 17 A CB -0.399 18.512 19.000 -0.149 0.000 0.805 17 A HN 0.323 nan 8.150 nan 0.000 0.449 18 K N -1.701 118.664 120.400 -0.058 0.000 2.360 18 K HA -0.125 4.201 4.320 0.010 0.000 0.201 18 K C 0.926 177.319 176.600 -0.346 0.000 1.046 18 K CA 1.327 57.500 56.287 -0.190 0.000 0.945 18 K CB -0.191 32.151 32.500 -0.263 0.000 0.750 18 K HN 0.756 nan 8.250 nan 0.000 0.464 19 Y N -0.563 119.719 120.300 -0.031 0.000 2.589 19 Y HA 0.065 4.622 4.550 0.011 0.000 0.271 19 Y C 1.571 177.500 175.900 0.049 0.000 1.107 19 Y CA -0.274 57.832 58.100 0.010 0.000 1.273 19 Y CB 0.409 38.822 38.460 -0.078 0.000 1.266 19 Y HN -0.028 nan 8.280 nan 0.000 0.504 20 I N -2.941 117.718 120.570 0.149 0.000 4.081 20 I HA 0.629 4.805 4.170 0.010 0.000 0.333 20 I C 1.206 177.352 176.117 0.048 0.000 1.413 20 I CA -0.154 61.213 61.300 0.113 0.000 1.110 20 I CB -0.018 38.057 38.000 0.125 0.000 1.082 20 I HN 0.136 nan 8.210 nan 0.000 0.402 21 G N 3.016 111.835 108.800 0.031 0.000 2.622 21 G HA2 -0.412 3.554 3.960 0.010 0.000 0.307 21 G HA3 -0.412 3.554 3.960 0.010 0.000 0.307 21 G C 0.729 175.617 174.900 -0.021 0.000 1.226 21 G CA 0.829 45.945 45.100 0.027 0.000 0.997 21 G HN 0.872 nan 8.290 nan 0.000 0.551 22 E N 1.311 121.522 120.200 0.018 0.000 2.368 22 E HA 0.207 4.563 4.350 0.010 0.000 0.188 22 E C 0.907 177.502 176.600 -0.008 0.000 1.061 22 E CA 0.234 56.651 56.400 0.029 0.000 0.933 22 E CB -0.147 29.598 29.700 0.074 0.000 1.091 22 E HN 0.368 nan 8.360 nan 0.000 0.458 23 N N 0.747 119.419 118.700 -0.046 0.000 2.336 23 N HA -0.007 4.739 4.740 0.010 0.000 0.189 23 N C 1.294 176.714 175.510 -0.150 0.000 1.113 23 N CA 0.024 53.017 53.050 -0.096 0.000 0.858 23 N CB 0.281 38.733 38.487 -0.057 0.000 0.970 23 N HN 0.258 nan 8.380 nan 0.000 0.471 24 L N 2.055 123.197 121.223 -0.135 0.000 2.127 24 L HA -0.196 4.150 4.340 0.010 0.000 0.211 24 L C 2.287 179.157 176.870 -0.001 0.000 1.089 24 L CA 1.711 56.495 54.840 -0.093 0.000 0.757 24 L CB -0.640 41.279 42.059 -0.234 0.000 0.899 24 L HN 0.284 nan 8.230 nan 0.000 0.434 25 Q N -1.147 118.662 119.800 0.016 0.000 2.234 25 Q HA -0.235 4.111 4.340 0.010 0.000 0.206 25 Q C 2.053 178.041 176.000 -0.021 0.000 0.980 25 Q CA 2.011 57.846 55.803 0.052 0.000 0.869 25 Q CB -0.770 28.006 28.738 0.063 0.000 0.912 25 Q HN 0.561 nan 8.270 nan 0.000 0.436 26 L N 0.267 121.389 121.223 -0.168 0.000 2.275 26 L HA -0.070 4.276 4.340 0.010 0.000 0.215 26 L C 2.178 178.930 176.870 -0.197 0.000 1.119 26 L CA 0.627 55.282 54.840 -0.308 0.000 0.790 26 L CB -0.094 41.480 42.059 -0.810 0.000 0.919 26 L HN 0.292 nan 8.230 nan 0.000 0.443 27 L N -1.825 119.352 121.223 -0.076 0.000 2.307 27 L HA -0.051 4.295 4.340 0.010 0.000 0.211 27 L C 2.186 179.182 176.870 0.209 0.000 1.099 27 L CA 0.203 55.106 54.840 0.105 0.000 0.816 27 L CB 0.012 42.142 42.059 0.119 0.000 0.952 27 L HN 0.053 nan 8.230 nan 0.000 0.455 28 V N -1.403 118.616 119.914 0.176 0.000 2.379 28 V HA -0.094 4.032 4.120 0.010 0.000 0.243 28 V C 0.396 176.582 176.094 0.152 0.000 1.035 28 V CA 1.114 63.527 62.300 0.188 0.000 1.035 28 V CB -0.153 31.782 31.823 0.186 0.000 0.673 28 V HN 0.287 nan 8.190 nan 0.000 0.457 29 D N 1.660 122.121 120.400 0.102 0.000 2.631 29 D HA 0.209 4.855 4.640 0.010 0.000 0.227 29 D C 0.326 176.675 176.300 0.082 0.000 1.146 29 D CA -0.076 53.977 54.000 0.088 0.000 1.009 29 D CB 0.166 41.002 40.800 0.060 0.000 1.057 29 D HN 0.192 nan 8.370 nan 0.000 0.509 30 R N 0.843 121.413 120.500 0.116 0.000 2.577 30 R HA 0.240 4.586 4.340 0.010 0.000 0.269 30 R C -1.348 175.018 176.300 0.110 0.000 1.084 30 R CA -1.731 54.426 56.100 0.096 0.000 1.163 30 R CB -0.372 29.962 30.300 0.056 0.000 1.100 30 R HN 0.010 nan 8.270 nan 0.000 0.547 31 P HA -0.115 nan 4.420 nan 0.000 0.217 31 P C 0.424 177.780 177.300 0.094 0.000 1.150 31 P CA 1.234 64.385 63.100 0.085 0.000 0.832 31 P CB 0.169 31.916 31.700 0.079 0.000 0.787 32 D N -1.476 119.002 120.400 0.129 0.000 2.340 32 D HA 0.161 4.807 4.640 0.010 0.000 0.220 32 D C 0.938 177.314 176.300 0.126 0.000 1.039 32 D CA 0.407 54.485 54.000 0.130 0.000 0.866 32 D CB 0.040 40.934 40.800 0.157 0.000 0.913 32 D HN 0.161 nan 8.370 nan 0.000 0.523 33 G N -0.537 108.349 108.800 0.143 0.000 2.353 33 G HA2 -0.007 3.959 3.960 0.010 0.000 0.424 33 G HA3 -0.007 3.959 3.960 0.010 0.000 0.424 33 G C -0.845 174.144 174.900 0.148 0.000 1.320 33 G CA -0.640 44.514 45.100 0.091 0.000 0.995 33 G HN 0.072 nan 8.290 nan 0.000 0.580 34 T N 1.035 115.623 114.554 0.056 0.000 2.851 34 T HA 0.528 4.884 4.350 0.010 0.000 0.298 34 T C -0.517 174.177 174.700 -0.010 0.000 0.977 34 T CA 0.554 62.695 62.100 0.068 0.000 1.126 34 T CB 0.578 69.452 68.868 0.011 0.000 0.916 34 T HN 0.398 nan 8.240 nan 0.000 0.529 35 Y N 1.129 121.340 120.300 -0.147 0.000 2.534 35 Y HA 0.596 5.151 4.550 0.009 0.000 0.329 35 Y C 0.822 176.525 175.900 -0.328 0.000 1.154 35 Y CA -1.243 56.657 58.100 -0.333 0.000 1.192 35 Y CB 1.210 39.346 38.460 -0.539 0.000 1.275 35 Y HN 0.951 nan 8.280 nan 0.000 0.491 36 C N -0.736 118.345 119.300 -0.364 0.000 3.318 36 C HA 0.806 5.272 4.460 0.010 0.000 0.329 36 C C -1.373 173.286 174.990 -0.550 0.000 1.449 36 C CA -1.460 57.367 59.018 -0.319 0.000 1.397 36 C CB 0.920 28.575 27.740 -0.142 0.000 1.810 36 C HN 0.556 nan 8.230 nan 0.000 0.449 37 F N 0.998 120.957 119.950 0.015 0.000 2.495 37 F HA 0.815 5.347 4.527 0.009 0.000 0.327 37 F C 0.655 176.483 175.800 0.047 0.000 1.103 37 F CA -0.431 57.578 58.000 0.014 0.000 0.949 37 F CB 1.467 40.464 39.000 -0.006 0.000 1.142 37 F HN 0.452 nan 8.300 nan 0.000 0.457 38 R N 2.509 123.162 120.500 0.255 0.000 2.725 38 R HA 0.545 4.891 4.340 0.010 0.000 0.277 38 R C -1.588 174.902 176.300 0.316 0.000 0.987 38 R CA -1.013 55.221 56.100 0.223 0.000 0.901 38 R CB 2.804 33.194 30.300 0.151 0.000 1.207 38 R HN 0.747 nan 8.270 nan 0.000 0.463 39 L N 2.008 123.399 121.223 0.280 0.000 2.317 39 L HA 0.477 4.823 4.340 0.010 0.000 0.281 39 L C -0.846 176.227 176.870 0.338 0.000 1.024 39 L CA -0.443 54.592 54.840 0.325 0.000 0.810 39 L CB 0.985 43.200 42.059 0.260 0.000 1.240 39 L HN 0.530 nan 8.230 nan 0.000 0.427 40 H N 5.612 124.867 119.070 0.308 0.000 3.149 40 H HA 0.224 4.786 4.556 0.010 0.000 0.334 40 H C -0.779 174.706 175.328 0.262 0.000 1.000 40 H CA -0.441 55.749 56.048 0.237 0.000 1.415 40 H CB 1.071 30.936 29.762 0.172 0.000 1.819 40 H HN 0.789 nan 8.280 nan 0.000 0.486 41 N N 4.361 123.176 118.700 0.192 0.000 2.738 41 N HA -0.181 4.565 4.740 0.010 0.000 0.249 41 N C -0.130 175.510 175.510 0.216 0.000 1.047 41 N CA 1.473 54.643 53.050 0.200 0.000 0.707 41 N CB -0.864 37.793 38.487 0.282 0.000 0.937 41 N HN 0.883 nan 8.380 nan 0.000 0.545 42 D N -2.905 117.625 120.400 0.216 0.000 2.978 42 D HA -0.234 4.412 4.640 0.010 0.000 0.205 42 D C 0.146 176.603 176.300 0.262 0.000 1.093 42 D CA 1.337 55.491 54.000 0.256 0.000 1.006 42 D CB -0.658 40.260 40.800 0.196 0.000 1.116 42 D HN 0.615 nan 8.370 nan 0.000 0.419 43 R N 0.416 121.059 120.500 0.238 0.000 2.368 43 R HA 0.569 4.915 4.340 0.010 0.000 0.302 43 R C -0.100 176.243 176.300 0.071 0.000 1.002 43 R CA -0.632 55.519 56.100 0.085 0.000 0.929 43 R CB 2.048 32.384 30.300 0.061 0.000 1.073 43 R HN -0.153 nan 8.270 nan 0.000 0.464 44 V N 4.201 124.083 119.914 -0.053 0.000 2.427 44 V HA 0.290 4.416 4.120 0.010 0.000 0.286 44 V C -0.794 175.207 176.094 -0.154 0.000 1.034 44 V CA -0.588 61.747 62.300 0.058 0.000 0.893 44 V CB 0.807 32.705 31.823 0.126 0.000 0.982 44 V HN 0.575 nan 8.190 nan 0.000 0.452 45 Y N 3.397 123.819 120.300 0.204 0.000 2.377 45 Y HA 0.479 5.034 4.550 0.008 0.000 0.339 45 Y C -0.402 175.521 175.900 0.039 0.000 1.011 45 Y CA -0.744 57.434 58.100 0.130 0.000 1.093 45 Y CB 1.564 40.069 38.460 0.075 0.000 1.201 45 Y HN 0.640 nan 8.280 nan 0.000 0.455 46 Y N 3.704 123.898 120.300 -0.177 0.000 2.367 46 Y HA 0.617 5.172 4.550 0.009 0.000 0.342 46 Y C -1.176 174.582 175.900 -0.238 0.000 0.979 46 Y CA -0.962 56.795 58.100 -0.571 0.000 1.161 46 Y CB 0.700 38.522 38.460 -1.064 0.000 1.155 46 Y HN 0.480 nan 8.280 nan 0.000 0.503 47 V N 5.781 125.377 119.914 -0.529 0.000 3.087 47 V HA 0.502 4.628 4.120 0.010 0.000 0.306 47 V C -0.962 174.742 176.094 -0.649 0.000 1.187 47 V CA -0.404 61.642 62.300 -0.424 0.000 0.999 47 V CB 2.424 34.110 31.823 -0.229 0.000 1.049 47 V HN 0.933 nan 8.190 nan 0.000 0.431 48 S N 3.157 118.347 115.700 -0.851 0.000 2.562 48 S HA 0.241 4.717 4.470 0.010 0.000 0.281 48 S C 0.786 175.029 174.600 -0.595 0.000 1.333 48 S CA 0.259 57.726 58.200 -1.222 0.000 1.052 48 S CB 1.021 63.546 63.200 -1.126 0.000 0.884 48 S HN 0.830 nan 8.310 nan 0.000 0.506 49 E N 2.044 121.959 120.200 -0.475 0.000 2.160 49 E HA -0.170 4.186 4.350 0.010 0.000 0.195 49 E C 1.819 178.291 176.600 -0.212 0.000 0.991 49 E CA 1.152 57.394 56.400 -0.263 0.000 0.810 49 E CB -0.102 29.491 29.700 -0.179 0.000 0.742 49 E HN 0.706 nan 8.360 nan 0.000 0.466 50 K N 0.406 120.666 120.400 -0.234 0.000 2.063 50 K HA -0.153 4.173 4.320 0.010 0.000 0.208 50 K C 2.087 178.597 176.600 -0.149 0.000 1.048 50 K CA 0.947 57.136 56.287 -0.164 0.000 0.928 50 K CB -0.036 32.371 32.500 -0.154 0.000 0.713 50 K HN 0.103 nan 8.250 nan 0.000 0.442 51 I N 0.917 121.373 120.570 -0.189 0.000 2.286 51 I HA -0.235 3.941 4.170 0.010 0.000 0.248 51 I C 2.165 178.208 176.117 -0.124 0.000 1.115 51 I CA 1.325 62.534 61.300 -0.151 0.000 1.392 51 I CB -0.645 37.251 38.000 -0.174 0.000 1.065 51 I HN 0.258 nan 8.210 nan 0.000 0.418 52 M N 0.153 119.671 119.600 -0.137 0.000 2.254 52 M HA -0.128 4.358 4.480 0.010 0.000 0.265 52 M C 2.040 178.295 176.300 -0.074 0.000 1.066 52 M CA 1.226 56.467 55.300 -0.099 0.000 1.123 52 M CB -1.047 31.493 32.600 -0.100 0.000 1.388 52 M HN 0.060 nan 8.290 nan 0.000 0.425 53 K N 0.094 120.448 120.400 -0.078 0.000 2.360 53 K HA -0.083 4.243 4.320 0.010 0.000 0.201 53 K C 0.758 177.329 176.600 -0.048 0.000 1.046 53 K CA 0.727 56.979 56.287 -0.058 0.000 0.945 53 K CB -0.024 32.441 32.500 -0.059 0.000 0.750 53 K HN 0.117 nan 8.250 nan 0.000 0.464 54 L N -0.457 120.734 121.223 -0.054 0.000 2.848 54 L HA 0.243 4.589 4.340 0.010 0.000 0.240 54 L C 1.175 178.021 176.870 -0.041 0.000 1.232 54 L CA 0.150 54.963 54.840 -0.045 0.000 1.031 54 L CB -0.113 41.916 42.059 -0.048 0.000 1.338 54 L HN -0.013 nan 8.230 nan 0.000 0.509 55 A N -0.006 122.790 122.820 -0.039 0.000 2.125 55 A HA -0.025 4.301 4.320 0.010 0.000 0.219 55 A C 2.464 180.035 177.584 -0.022 0.000 1.156 55 A CA 1.413 53.431 52.037 -0.031 0.000 0.671 55 A CB -0.221 18.764 19.000 -0.025 0.000 0.794 55 A HN 0.402 nan 8.150 nan 0.000 0.459 56 A N 0.302 123.109 122.820 -0.021 0.000 1.898 56 A HA -0.131 4.195 4.320 0.010 0.000 0.216 56 A C 1.745 179.320 177.584 -0.016 0.000 1.181 56 A CA 1.445 53.472 52.037 -0.016 0.000 0.620 56 A CB -0.354 18.637 19.000 -0.016 0.000 0.819 56 A HN 0.553 nan 8.150 nan 0.000 0.442 57 N N -0.982 117.706 118.700 -0.019 0.000 2.270 57 N HA 0.224 4.970 4.740 0.010 0.000 0.198 57 N C -0.994 174.504 175.510 -0.020 0.000 1.117 57 N CA 0.296 53.335 53.050 -0.018 0.000 0.845 57 N CB 0.629 39.105 38.487 -0.018 0.000 0.980 57 N HN 0.304 nan 8.380 nan 0.000 0.486 58 I N 0.186 120.742 120.570 -0.023 0.000 2.582 58 I HA 0.092 4.268 4.170 0.010 0.000 0.292 58 I C 0.406 176.509 176.117 -0.024 0.000 1.066 58 I CA -0.822 60.461 61.300 -0.028 0.000 1.053 58 I CB 1.886 39.862 38.000 -0.039 0.000 1.241 58 I HN -0.106 nan 8.210 nan 0.000 0.421 59 S N 3.135 118.821 115.700 -0.022 0.000 2.584 59 S HA 0.281 4.757 4.470 0.010 0.000 0.270 59 S C 1.342 175.929 174.600 -0.022 0.000 1.346 59 S CA 0.045 58.238 58.200 -0.011 0.000 1.018 59 S CB 1.033 64.228 63.200 -0.009 0.000 0.899 59 S HN 0.900 nan 8.310 nan 0.000 0.542 60 G N 0.401 109.215 108.800 0.023 0.000 2.432 60 G HA2 -0.136 3.830 3.960 0.010 0.000 0.219 60 G HA3 -0.136 3.830 3.960 0.010 0.000 0.219 60 G C 0.949 175.738 174.900 -0.186 0.000 1.135 60 G CA 0.658 45.776 45.100 0.031 0.000 0.767 60 G HN 0.841 nan 8.290 nan 0.000 0.550 61 D N 0.237 120.554 120.400 -0.137 0.000 2.269 61 D HA -0.020 4.626 4.640 0.010 0.000 0.208 61 D C 2.262 178.446 176.300 -0.193 0.000 0.963 61 D CA 0.703 54.565 54.000 -0.231 0.000 0.864 61 D CB 0.123 40.865 40.800 -0.096 0.000 0.936 61 D HN 0.275 nan 8.370 nan 0.000 0.505 62 K N 0.384 120.707 120.400 -0.129 0.000 2.116 62 K HA 0.060 4.386 4.320 0.010 0.000 0.203 62 K C 2.264 178.783 176.600 -0.135 0.000 1.052 62 K CA 0.187 56.411 56.287 -0.105 0.000 0.952 62 K CB 0.093 32.553 32.500 -0.066 0.000 0.729 62 K HN 0.015 nan 8.250 nan 0.000 0.446 63 L N 0.273 121.404 121.223 -0.153 0.000 2.046 63 L HA -0.215 4.131 4.340 0.010 0.000 0.208 63 L C 2.188 178.896 176.870 -0.268 0.000 1.077 63 L CA 0.844 55.583 54.840 -0.168 0.000 0.747 63 L CB -0.491 41.485 42.059 -0.138 0.000 0.896 63 L HN 0.010 nan 8.230 nan 0.000 0.432 64 V N 0.180 119.839 119.914 -0.425 0.000 2.250 64 V HA -0.374 3.752 4.120 0.010 0.000 0.250 64 V C 2.739 178.602 176.094 -0.384 0.000 1.060 64 V CA 2.379 64.259 62.300 -0.699 0.000 1.030 64 V CB -0.572 30.817 31.823 -0.723 0.000 0.643 64 V HN 0.720 nan 8.190 nan 0.000 0.445 65 S N -0.636 114.938 115.700 -0.211 0.000 2.442 65 S HA -0.099 4.377 4.470 0.010 0.000 0.236 65 S C 1.800 176.377 174.600 -0.039 0.000 1.007 65 S CA 1.467 59.617 58.200 -0.083 0.000 0.965 65 S CB -0.537 62.625 63.200 -0.063 0.000 0.773 65 S HN 0.557 nan 8.310 nan 0.000 0.504 66 L N 0.797 121.978 121.223 -0.070 0.000 2.418 66 L HA 0.279 4.625 4.340 0.010 0.000 0.218 66 L C 1.651 178.520 176.870 -0.002 0.000 1.125 66 L CA 0.323 55.142 54.840 -0.035 0.000 0.835 66 L CB -0.733 41.288 42.059 -0.064 0.000 0.953 66 L HN 0.479 nan 8.230 nan 0.000 0.454 67 G N -0.859 107.945 108.800 0.007 0.000 2.753 67 G HA2 0.488 4.454 3.960 0.010 0.000 0.285 67 G HA3 0.488 4.454 3.960 0.010 0.000 0.285 67 G C -0.895 174.151 174.900 0.244 0.000 1.344 67 G CA -0.177 44.976 45.100 0.089 0.000 1.050 67 G HN -0.121 nan 8.290 nan 0.000 0.532 68 T N -0.570 114.168 114.554 0.307 0.000 2.824 68 T HA 0.316 4.672 4.350 0.010 0.000 0.282 68 T C -0.396 174.535 174.700 0.385 0.000 0.993 68 T CA -0.261 62.063 62.100 0.374 0.000 0.967 68 T CB 1.215 70.300 68.868 0.362 0.000 0.960 68 T HN 0.652 nan 8.240 nan 0.000 0.441 69 C N 4.393 123.863 119.300 0.284 0.000 2.629 69 C HA 0.364 4.830 4.460 0.010 0.000 0.410 69 C C 1.059 176.228 174.990 0.299 0.000 1.339 69 C CA -0.244 58.748 59.018 -0.043 0.000 1.810 69 C CB -1.534 26.148 27.740 -0.097 0.000 2.549 69 C HN 0.928 nan 8.230 nan 0.000 0.589 70 F N 3.510 123.428 119.950 -0.053 0.000 2.717 70 F HA 0.398 4.931 4.527 0.009 0.000 0.295 70 F C 1.448 177.156 175.800 -0.153 0.000 1.117 70 F CA 0.764 58.787 58.000 0.039 0.000 1.361 70 F CB -0.153 38.942 39.000 0.158 0.000 1.112 70 F HN 0.926 nan 8.300 nan 0.000 0.594 71 G N 0.093 108.707 108.800 -0.310 0.000 2.351 71 G HA2 0.369 4.335 3.960 0.010 0.000 0.279 71 G HA3 0.369 4.335 3.960 0.010 0.000 0.279 71 G C -1.632 172.682 174.900 -0.977 0.000 1.297 71 G CA -0.653 43.713 45.100 -1.223 0.000 0.886 71 G HN 0.157 nan 8.290 nan 0.000 0.493 72 K N -1.377 118.396 120.400 -1.045 0.000 2.556 72 K HA 0.771 5.096 4.320 0.010 0.000 0.274 72 K C -1.537 174.833 176.600 -0.384 0.000 0.966 72 K CA -0.987 55.040 56.287 -0.434 0.000 0.865 72 K CB 1.725 34.131 32.500 -0.156 0.000 1.444 72 K HN 0.290 nan 8.250 nan 0.000 0.433 73 F N 1.609 121.609 119.950 0.084 0.000 2.412 73 F HA 0.284 4.817 4.527 0.010 0.000 0.348 73 F C 1.001 176.812 175.800 0.018 0.000 1.102 73 F CA 0.068 58.138 58.000 0.117 0.000 1.196 73 F CB 1.625 40.723 39.000 0.165 0.000 1.144 73 F HN 0.676 nan 8.300 nan 0.000 0.541 74 T N -0.644 114.011 114.554 0.167 0.000 2.927 74 T HA 0.302 4.658 4.350 0.010 0.000 0.281 74 T C 0.839 175.500 174.700 -0.064 0.000 0.998 74 T CA -0.978 61.146 62.100 0.040 0.000 1.019 74 T CB 1.281 70.156 68.868 0.011 0.000 1.061 74 T HN 0.674 nan 8.240 nan 0.000 0.518 75 K N 0.249 120.582 120.400 -0.112 0.000 2.360 75 K HA -0.055 4.271 4.320 0.010 0.000 0.201 75 K C 1.673 178.041 176.600 -0.386 0.000 1.046 75 K CA 1.303 57.442 56.287 -0.247 0.000 0.945 75 K CB -0.694 31.734 32.500 -0.120 0.000 0.750 75 K HN 0.801 nan 8.250 nan 0.000 0.464 76 T N -1.701 112.736 114.554 -0.194 0.000 3.169 76 T HA 0.004 4.360 4.350 0.010 0.000 0.250 76 T C -0.005 174.705 174.700 0.017 0.000 1.111 76 T CA -0.366 61.686 62.100 -0.080 0.000 1.010 76 T CB -0.477 68.389 68.868 -0.003 0.000 0.984 76 T HN 0.286 nan 8.240 nan 0.000 0.537 77 H N 0.322 119.450 119.070 0.097 0.000 2.826 77 H HA -0.083 4.479 4.556 0.011 0.000 0.306 77 H C -0.178 175.266 175.328 0.194 0.000 1.235 77 H CA 0.664 56.790 56.048 0.130 0.000 1.150 77 H CB -1.359 28.438 29.762 0.057 0.000 1.409 77 H HN 0.400 nan 8.280 nan 0.000 0.420 78 K N 0.098 120.647 120.400 0.249 0.000 2.211 78 K HA 0.494 4.820 4.320 0.010 0.000 0.237 78 K C 0.009 176.784 176.600 0.292 0.000 1.002 78 K CA -0.988 55.436 56.287 0.228 0.000 0.885 78 K CB 1.087 33.651 32.500 0.107 0.000 1.136 78 K HN 0.060 nan 8.250 nan 0.000 0.448 79 F N 1.433 121.393 119.950 0.016 0.000 2.375 79 F HA 0.337 4.871 4.527 0.011 0.000 0.361 79 F C 0.196 175.887 175.800 -0.182 0.000 1.117 79 F CA -0.930 56.931 58.000 -0.232 0.000 1.037 79 F CB 0.888 39.676 39.000 -0.353 0.000 1.192 79 F HN 0.319 nan 8.300 nan 0.000 0.452 80 R N 6.744 126.805 120.500 -0.732 0.000 2.210 80 R HA 0.405 4.751 4.340 0.010 0.000 0.338 80 R C -1.154 174.626 176.300 -0.866 0.000 1.062 80 R CA -0.774 54.996 56.100 -0.550 0.000 0.902 80 R CB 0.518 30.665 30.300 -0.254 0.000 1.050 80 R HN 0.750 nan 8.270 nan 0.000 0.461 81 L N 4.852 125.710 121.223 -0.608 0.000 2.410 81 L HA 0.137 4.483 4.340 0.010 0.000 0.273 81 L C -0.455 176.323 176.870 -0.153 0.000 1.152 81 L CA 0.527 55.062 54.840 -0.509 0.000 0.855 81 L CB 0.523 42.281 42.059 -0.502 0.000 1.129 81 L HN 0.665 nan 8.230 nan 0.000 0.463 82 H N 2.998 121.944 119.070 -0.208 0.000 2.472 82 H HA 0.172 4.736 4.556 0.012 0.000 0.335 82 H C 0.630 176.003 175.328 0.076 0.000 1.136 82 H CA -0.873 55.142 56.048 -0.055 0.000 1.264 82 H CB 1.907 31.652 29.762 -0.028 0.000 1.486 82 H HN 0.535 nan 8.280 nan 0.000 0.517 83 V N 2.582 122.608 119.914 0.187 0.000 3.078 83 V HA -0.199 3.927 4.120 0.010 0.000 0.265 83 V C 1.808 177.967 176.094 0.107 0.000 1.122 83 V CA 2.267 64.610 62.300 0.072 0.000 1.141 83 V CB -0.767 30.972 31.823 -0.140 0.000 0.735 83 V HN 0.959 nan 8.190 nan 0.000 0.498 84 T N -1.888 112.819 114.554 0.256 0.000 3.007 84 T HA -0.015 4.341 4.350 0.010 0.000 0.270 84 T C 1.729 176.563 174.700 0.224 0.000 1.107 84 T CA 1.088 63.370 62.100 0.303 0.000 1.118 84 T CB -0.368 68.689 68.868 0.315 0.000 0.889 84 T HN 0.564 nan 8.240 nan 0.000 0.506 85 A N 0.755 123.623 122.820 0.080 0.000 2.169 85 A HA 0.381 4.707 4.320 0.010 0.000 0.212 85 A C 2.057 179.621 177.584 -0.034 0.000 1.153 85 A CA 0.190 52.087 52.037 -0.232 0.000 0.756 85 A CB -0.629 17.969 19.000 -0.671 0.000 0.813 85 A HN 0.414 nan 8.150 nan 0.000 0.471 86 L N 0.471 121.681 121.223 -0.023 0.000 2.013 86 L HA -0.237 4.109 4.340 0.010 0.000 0.212 86 L C 1.622 178.358 176.870 -0.223 0.000 1.073 86 L CA 2.547 57.234 54.840 -0.255 0.000 0.753 86 L CB -0.558 41.189 42.059 -0.520 0.000 0.890 86 L HN 0.387 nan 8.230 nan 0.000 0.432 87 D N -1.594 118.667 120.400 -0.231 0.000 2.182 87 D HA -0.228 4.418 4.640 0.010 0.000 0.201 87 D C 2.032 178.067 176.300 -0.441 0.000 0.986 87 D CA 1.697 55.476 54.000 -0.368 0.000 0.847 87 D CB -0.172 40.337 40.800 -0.486 0.000 0.942 87 D HN 0.490 nan 8.370 nan 0.000 0.467 88 Y N -0.202 120.062 120.300 -0.060 0.000 2.314 88 Y HA 0.013 4.568 4.550 0.009 0.000 0.294 88 Y C 2.125 178.032 175.900 0.011 0.000 1.119 88 Y CA 0.185 58.277 58.100 -0.012 0.000 1.179 88 Y CB -0.121 38.341 38.460 0.004 0.000 1.025 88 Y HN -0.102 nan 8.280 nan 0.000 0.541 89 L N -0.546 120.733 121.223 0.095 0.000 2.202 89 L HA 0.095 4.441 4.340 0.010 0.000 0.205 89 L C 2.496 179.412 176.870 0.077 0.000 1.083 89 L CA 1.238 56.158 54.840 0.134 0.000 0.790 89 L CB -1.418 40.706 42.059 0.108 0.000 0.942 89 L HN 0.149 nan 8.230 nan 0.000 0.452 90 A N 0.724 123.526 122.820 -0.031 0.000 1.903 90 A HA -0.184 4.142 4.320 0.010 0.000 0.219 90 A C -0.044 177.505 177.584 -0.059 0.000 1.191 90 A CA 2.150 54.150 52.037 -0.063 0.000 0.638 90 A CB -2.017 16.869 19.000 -0.190 0.000 0.823 90 A HN 0.334 nan 8.150 nan 0.000 0.451 91 P HA -0.100 nan 4.420 nan 0.000 0.225 91 P C 0.105 177.108 177.300 -0.494 0.000 1.148 91 P CA 0.989 63.825 63.100 -0.439 0.000 0.779 91 P CB -0.089 31.167 31.700 -0.739 0.000 0.780 92 Y N -1.662 118.669 120.300 0.052 0.000 2.584 92 Y HA 0.498 5.054 4.550 0.010 0.000 0.254 92 Y C 0.865 176.790 175.900 0.042 0.000 1.177 92 Y CA -1.279 56.846 58.100 0.042 0.000 1.216 92 Y CB -0.572 37.915 38.460 0.045 0.000 1.172 92 Y HN -0.201 nan 8.280 nan 0.000 0.529 93 A N 0.954 123.862 122.820 0.148 0.000 2.279 93 A HA 0.273 4.599 4.320 0.010 0.000 0.306 93 A C 1.507 179.111 177.584 0.033 0.000 1.300 93 A CA -0.511 51.607 52.037 0.136 0.000 0.925 93 A CB 0.455 19.566 19.000 0.186 0.000 1.152 93 A HN 0.402 nan 8.150 nan 0.000 0.544 94 K N 2.124 122.477 120.400 -0.079 0.000 2.057 94 K HA -0.085 4.241 4.320 0.010 0.000 0.206 94 K C -0.650 175.673 176.600 -0.462 0.000 1.050 94 K CA 1.227 57.311 56.287 -0.338 0.000 0.935 94 K CB -0.145 31.988 32.500 -0.613 0.000 0.715 94 K HN 0.701 nan 8.250 nan 0.000 0.439 95 Y N 1.724 122.060 120.300 0.060 0.000 2.367 95 Y HA 0.282 4.838 4.550 0.010 0.000 0.342 95 Y C -0.489 175.418 175.900 0.011 0.000 0.979 95 Y CA -0.529 57.595 58.100 0.040 0.000 1.161 95 Y CB 1.204 39.681 38.460 0.029 0.000 1.155 95 Y HN -0.152 nan 8.280 nan 0.000 0.503 96 K N 2.549 122.963 120.400 0.023 0.000 2.328 96 K HA 0.833 5.159 4.320 0.010 0.000 0.246 96 K C -1.243 175.165 176.600 -0.320 0.000 0.955 96 K CA -1.311 54.833 56.287 -0.238 0.000 0.817 96 K CB 2.768 34.833 32.500 -0.724 0.000 1.208 96 K HN 0.380 nan 8.250 nan 0.000 0.432 97 V N -2.079 117.612 119.914 -0.372 0.000 2.638 97 V HA 0.578 4.704 4.120 0.010 0.000 0.306 97 V C -1.316 174.607 176.094 -0.285 0.000 1.052 97 V CA -0.816 61.378 62.300 -0.177 0.000 0.885 97 V CB 1.272 33.050 31.823 -0.075 0.000 0.999 97 V HN 0.728 nan 8.190 nan 0.000 0.424 98 W N 5.493 126.792 121.300 -0.003 0.000 2.429 98 W HA 0.738 5.404 4.660 0.010 0.000 0.314 98 W C -0.261 176.235 176.519 -0.037 0.000 1.062 98 W CA -0.584 56.756 57.345 -0.009 0.000 1.211 98 W CB 2.076 31.511 29.460 -0.042 0.000 1.305 98 W HN 0.828 nan 8.180 nan 0.000 0.476 99 I N -0.051 120.579 120.570 0.100 0.000 2.603 99 I HA 0.543 4.719 4.170 0.010 0.000 0.300 99 I C -0.082 176.062 176.117 0.045 0.000 1.017 99 I CA -1.258 60.062 61.300 0.034 0.000 1.098 99 I CB 1.840 39.802 38.000 -0.064 0.000 1.279 99 I HN 0.187 nan 8.210 nan 0.000 0.437 100 K N 3.873 124.295 120.400 0.036 0.000 2.149 100 K HA 0.279 4.605 4.320 0.010 0.000 0.245 100 K C -1.820 174.792 176.600 0.020 0.000 1.024 100 K CA -1.096 55.208 56.287 0.029 0.000 0.899 100 K CB 0.237 32.752 32.500 0.024 0.000 1.038 100 K HN 0.383 nan 8.250 nan 0.000 0.496 101 P HA -0.243 nan 4.420 nan 0.000 0.216 101 P C 1.182 178.488 177.300 0.010 0.000 1.157 101 P CA 1.671 64.776 63.100 0.009 0.000 0.880 101 P CB 0.014 31.719 31.700 0.008 0.000 0.791 102 G N -0.374 108.438 108.800 0.019 0.000 2.421 102 G HA2 -0.230 3.736 3.960 0.010 0.000 0.216 102 G HA3 -0.230 3.736 3.960 0.010 0.000 0.216 102 G C 1.655 176.578 174.900 0.039 0.000 1.171 102 G CA 0.948 46.065 45.100 0.028 0.000 0.775 102 G HN 0.345 nan 8.290 nan 0.000 0.543 103 A N 0.602 123.446 122.820 0.040 0.000 1.930 103 A HA 0.001 4.327 4.320 0.010 0.000 0.217 103 A C 2.135 179.764 177.584 0.075 0.000 1.175 103 A CA 1.972 54.045 52.037 0.060 0.000 0.627 103 A CB -0.437 18.586 19.000 0.038 0.000 0.815 103 A HN 0.494 nan 8.150 nan 0.000 0.443 104 E N -0.358 119.862 120.200 0.034 0.000 2.085 104 E HA -0.301 4.055 4.350 0.010 0.000 0.194 104 E C 2.200 178.808 176.600 0.013 0.000 0.994 104 E CA 1.518 57.933 56.400 0.025 0.000 0.801 104 E CB -0.194 29.501 29.700 -0.008 0.000 0.743 104 E HN 0.786 nan 8.360 nan 0.000 0.453 105 Q N 0.033 119.814 119.800 -0.032 0.000 2.050 105 Q HA -0.160 4.186 4.340 0.010 0.000 0.202 105 Q C 2.276 178.198 176.000 -0.130 0.000 0.980 105 Q CA 1.784 57.503 55.803 -0.140 0.000 0.840 105 Q CB -0.193 28.497 28.738 -0.079 0.000 0.898 105 Q HN 0.157 nan 8.270 nan 0.000 0.424 106 S N -0.501 115.224 115.700 0.043 0.000 2.368 106 S HA -0.147 4.329 4.470 0.010 0.000 0.225 106 S C 1.540 176.199 174.600 0.100 0.000 1.030 106 S CA 1.093 59.362 58.200 0.116 0.000 0.999 106 S CB -0.469 62.802 63.200 0.117 0.000 0.844 106 S HN 0.551 nan 8.310 nan 0.000 0.459 107 F N 2.021 121.965 119.950 -0.011 0.000 2.134 107 F HA 0.052 4.586 4.527 0.012 0.000 0.299 107 F C 1.640 177.439 175.800 -0.000 0.000 1.097 107 F CA 1.319 59.340 58.000 0.035 0.000 1.264 107 F CB -0.234 38.788 39.000 0.037 0.000 1.001 107 F HN 0.164 nan 8.300 nan 0.000 0.479 108 L N -1.027 120.181 121.223 -0.024 0.000 2.622 108 L HA -0.161 4.185 4.340 0.010 0.000 0.233 108 L C 0.821 177.565 176.870 -0.211 0.000 1.156 108 L CA 0.373 55.105 54.840 -0.178 0.000 0.866 108 L CB -0.562 41.356 42.059 -0.235 0.000 0.980 108 L HN 0.171 nan 8.230 nan 0.000 0.448 109 Y N -0.391 119.819 120.300 -0.150 0.000 2.507 109 Y HA 0.323 4.877 4.550 0.007 0.000 0.254 109 Y C 1.643 177.371 175.900 -0.286 0.000 1.171 109 Y CA -0.387 57.611 58.100 -0.170 0.000 1.238 109 Y CB 0.345 38.735 38.460 -0.116 0.000 1.148 109 Y HN 0.163 nan 8.280 nan 0.000 0.525 110 G N 0.453 109.057 108.800 -0.327 0.000 2.132 110 G HA2 -0.258 3.708 3.960 0.010 0.000 0.234 110 G HA3 -0.258 3.708 3.960 0.010 0.000 0.234 110 G C 0.073 174.427 174.900 -0.909 0.000 0.989 110 G CA -0.096 44.492 45.100 -0.854 0.000 0.676 110 G HN 0.270 nan 8.290 nan 0.000 0.522 111 N N -0.202 118.237 118.700 -0.435 0.000 2.485 111 N HA 0.463 5.209 4.740 0.010 0.000 0.280 111 N C 0.184 175.700 175.510 0.010 0.000 1.205 111 N CA -0.462 52.428 53.050 -0.268 0.000 0.959 111 N CB 0.537 38.967 38.487 -0.094 0.000 1.206 111 N HN 0.461 nan 8.380 nan 0.000 0.545 112 H N -0.910 118.255 119.070 0.158 0.000 2.679 112 H HA 0.213 4.776 4.556 0.011 0.000 0.369 112 H C -0.129 175.309 175.328 0.183 0.000 1.178 112 H CA -0.584 55.603 56.048 0.232 0.000 1.419 112 H CB 0.856 30.722 29.762 0.173 0.000 1.458 112 H HN 0.054 nan 8.280 nan 0.000 0.605 113 V N 4.216 124.305 119.914 0.292 0.000 2.432 113 V HA 0.096 4.222 4.120 0.010 0.000 0.271 113 V C 0.263 176.390 176.094 0.055 0.000 1.046 113 V CA -0.303 62.078 62.300 0.135 0.000 0.945 113 V CB 0.434 32.285 31.823 0.046 0.000 0.992 113 V HN 0.424 nan 8.190 nan 0.000 0.471 114 L N 3.793 125.047 121.223 0.051 0.000 2.375 114 L HA 0.464 4.810 4.340 0.010 0.000 0.268 114 L C 1.563 178.434 176.870 0.003 0.000 1.058 114 L CA -0.817 54.035 54.840 0.019 0.000 0.803 114 L CB 0.824 42.904 42.059 0.035 0.000 1.212 114 L HN 0.549 nan 8.230 nan 0.000 0.451 115 K N 1.296 121.690 120.400 -0.011 0.000 2.089 115 K HA -0.220 4.106 4.320 0.010 0.000 0.210 115 K C 1.915 178.516 176.600 0.001 0.000 1.048 115 K CA 2.299 58.579 56.287 -0.011 0.000 0.926 115 K CB -0.401 32.090 32.500 -0.015 0.000 0.714 115 K HN 0.730 nan 8.250 nan 0.000 0.448 116 S N -1.395 114.309 115.700 0.007 0.000 2.419 116 S HA -0.076 4.400 4.470 0.010 0.000 0.235 116 S C 1.961 176.570 174.600 0.014 0.000 1.019 116 S CA 0.976 59.182 58.200 0.011 0.000 0.982 116 S CB -0.673 62.536 63.200 0.014 0.000 0.789 116 S HN 0.443 nan 8.310 nan 0.000 0.490 117 G N 0.211 109.022 108.800 0.018 0.000 3.088 117 G HA2 0.378 4.344 3.960 0.010 0.000 0.217 117 G HA3 0.378 4.344 3.960 0.010 0.000 0.217 117 G C 0.039 174.952 174.900 0.021 0.000 1.159 117 G CA -0.422 44.690 45.100 0.021 0.000 0.760 117 G HN 0.445 nan 8.290 nan 0.000 0.550 118 L N 2.215 123.449 121.223 0.019 0.000 2.325 118 L HA 0.606 4.952 4.340 0.010 0.000 0.284 118 L C 1.381 178.278 176.870 0.044 0.000 1.089 118 L CA -0.073 54.784 54.840 0.030 0.000 0.836 118 L CB 1.038 43.107 42.059 0.017 0.000 1.184 118 L HN -0.027 nan 8.230 nan 0.000 0.444 119 G N 5.187 114.033 108.800 0.077 0.000 2.441 119 G HA2 0.055 4.021 3.960 0.010 0.000 0.212 119 G HA3 0.055 4.021 3.960 0.010 0.000 0.212 119 G C 0.486 175.426 174.900 0.067 0.000 1.164 119 G CA -0.027 45.114 45.100 0.068 0.000 0.811 119 G HN 0.530 nan 8.290 nan 0.000 0.535 120 R N -1.041 119.560 120.500 0.168 0.000 2.604 120 R HA 0.567 4.913 4.340 0.010 0.000 0.261 120 R C -2.360 174.170 176.300 0.384 0.000 1.080 120 R CA -0.710 55.491 56.100 0.168 0.000 0.917 120 R CB 1.607 31.871 30.300 -0.061 0.000 1.252 120 R HN 0.140 nan 8.270 nan 0.000 0.456 121 I N 2.044 122.779 120.570 0.274 0.000 2.686 121 I HA 0.368 4.544 4.170 0.010 0.000 0.295 121 I C -0.508 175.773 176.117 0.273 0.000 1.114 121 I CA -0.508 60.957 61.300 0.275 0.000 1.038 121 I CB 2.640 40.720 38.000 0.133 0.000 1.238 121 I HN 0.654 nan 8.210 nan 0.000 0.420 122 T N 5.484 120.227 114.554 0.316 0.000 2.940 122 T HA 0.056 4.412 4.350 0.010 0.000 0.309 122 T C 0.045 174.876 174.700 0.220 0.000 1.056 122 T CA -0.177 62.090 62.100 0.278 0.000 1.137 122 T CB 0.220 69.256 68.868 0.280 0.000 0.976 122 T HN 0.453 nan 8.240 nan 0.000 0.547 123 E N 2.323 122.622 120.200 0.166 0.000 2.415 123 E HA -0.032 4.324 4.350 0.010 0.000 0.262 123 E C 0.901 177.613 176.600 0.188 0.000 1.038 123 E CA 0.020 56.498 56.400 0.130 0.000 0.921 123 E CB 0.215 29.965 29.700 0.085 0.000 0.950 123 E HN 0.715 nan 8.360 nan 0.000 0.438 124 N N 0.977 119.743 118.700 0.110 0.000 2.754 124 N HA -0.162 4.584 4.740 0.010 0.000 0.248 124 N C -1.238 174.257 175.510 -0.026 0.000 1.093 124 N CA 0.954 54.048 53.050 0.074 0.000 0.699 124 N CB -1.179 37.382 38.487 0.123 0.000 1.016 124 N HN 0.278 nan 8.380 nan 0.000 0.552 125 T N 1.048 115.571 114.554 -0.052 0.000 2.737 125 T HA 0.308 4.664 4.350 0.010 0.000 0.296 125 T C 0.328 174.877 174.700 -0.252 0.000 0.922 125 T CA -0.109 61.824 62.100 -0.279 0.000 1.079 125 T CB 0.717 69.545 68.868 -0.068 0.000 0.892 125 T HN 0.238 nan 8.240 nan 0.000 0.514 126 S N 3.013 118.507 115.700 -0.344 0.000 2.603 126 S HA 0.176 4.652 4.470 0.010 0.000 0.268 126 S C 0.366 174.846 174.600 -0.200 0.000 1.317 126 S CA -0.822 57.245 58.200 -0.222 0.000 1.012 126 S CB 0.701 63.783 63.200 -0.196 0.000 0.926 126 S HN 0.773 nan 8.310 nan 0.000 0.539 127 Q N 0.405 120.074 119.800 -0.218 0.000 2.330 127 Q HA -0.004 4.342 4.340 0.010 0.000 0.279 127 Q C -0.816 175.027 176.000 -0.262 0.000 1.024 127 Q CA 0.188 55.778 55.803 -0.357 0.000 0.900 127 Q CB -0.021 28.380 28.738 -0.563 0.000 1.221 127 Q HN 0.717 nan 8.270 nan 0.000 0.396 128 Y N -0.580 119.715 120.300 -0.008 0.000 4.907 128 Y HA -0.280 4.276 4.550 0.010 0.000 0.246 128 Y C -0.119 175.740 175.900 -0.068 0.000 0.968 128 Y CA 0.959 59.057 58.100 -0.004 0.000 1.961 128 Y CB -2.187 36.267 38.460 -0.009 0.000 1.487 128 Y HN 0.726 nan 8.280 nan 0.000 0.575 129 Q N 1.810 121.610 119.800 0.000 0.000 2.332 129 Q HA 0.522 4.868 4.340 0.010 0.000 0.263 129 Q C 0.837 176.775 176.000 -0.102 0.000 0.979 129 Q CA 0.617 56.357 55.803 -0.105 0.000 0.885 129 Q CB 1.139 29.729 28.738 -0.246 0.000 1.218 129 Q HN 0.389 nan 8.270 nan 0.000 0.405 130 G N 2.936 111.583 108.800 -0.254 0.000 2.343 130 G HA2 0.445 4.411 3.960 0.010 0.000 0.254 130 G HA3 0.445 4.411 3.960 0.010 0.000 0.254 130 G C -0.638 174.201 174.900 -0.103 0.000 1.277 130 G CA 0.119 44.906 45.100 -0.523 0.000 0.909 130 G HN 0.754 nan 8.290 nan 0.000 0.502 131 V N 0.750 120.768 119.914 0.175 0.000 2.960 131 V HA 0.774 4.900 4.120 0.010 0.000 0.315 131 V C -0.202 176.105 176.094 0.355 0.000 1.087 131 V CA -1.182 61.273 62.300 0.257 0.000 0.982 131 V CB 1.927 33.829 31.823 0.132 0.000 1.039 131 V HN 0.454 nan 8.190 nan 0.000 0.437 132 V N 2.824 122.860 119.914 0.203 0.000 2.394 132 V HA 0.441 4.567 4.120 0.010 0.000 0.282 132 V C 0.095 176.059 176.094 -0.216 0.000 1.031 132 V CA -0.412 61.883 62.300 -0.008 0.000 0.881 132 V CB 1.541 33.319 31.823 -0.075 0.000 0.982 132 V HN 0.774 nan 8.190 nan 0.000 0.451 133 V N 6.181 125.850 119.914 -0.409 0.000 2.465 133 V HA 0.447 4.573 4.120 0.010 0.000 0.279 133 V C -0.647 175.056 176.094 -0.652 0.000 1.045 133 V CA -0.394 61.597 62.300 -0.515 0.000 0.938 133 V CB 0.873 32.202 31.823 -0.824 0.000 0.986 133 V HN 0.737 nan 8.190 nan 0.000 0.467 134 Y N 1.538 121.521 120.300 -0.528 0.000 2.570 134 Y HA 0.555 5.112 4.550 0.011 0.000 0.345 134 Y C 0.713 176.480 175.900 -0.222 0.000 1.014 134 Y CA -0.745 57.108 58.100 -0.412 0.000 1.063 134 Y CB 2.133 40.220 38.460 -0.620 0.000 1.272 134 Y HN 0.690 nan 8.280 nan 0.000 0.477 135 S N 0.776 116.524 115.700 0.080 0.000 2.681 135 S HA 0.195 4.671 4.470 0.010 0.000 0.270 135 S C 0.782 175.515 174.600 0.221 0.000 1.209 135 S CA -0.729 57.525 58.200 0.089 0.000 0.988 135 S CB 0.651 63.879 63.200 0.046 0.000 1.006 135 S HN 0.679 nan 8.310 nan 0.000 0.558 136 M N 0.539 120.231 119.600 0.153 0.000 2.549 136 M HA 0.094 4.580 4.480 0.010 0.000 0.260 136 M C 1.760 178.127 176.300 0.111 0.000 1.076 136 M CA 0.824 56.211 55.300 0.145 0.000 1.090 136 M CB -1.874 30.763 32.600 0.063 0.000 1.418 136 M HN 0.905 nan 8.290 nan 0.000 0.486 137 A N -0.715 122.170 122.820 0.109 0.000 2.337 137 A HA 0.145 4.471 4.320 0.010 0.000 0.227 137 A C 0.446 178.103 177.584 0.121 0.000 1.259 137 A CA 0.166 52.250 52.037 0.078 0.000 0.870 137 A CB -0.318 18.711 19.000 0.048 0.000 0.927 137 A HN 0.438 nan 8.150 nan 0.000 0.497 138 D N -1.087 119.451 120.400 0.230 0.000 2.907 138 D HA -0.138 4.508 4.640 0.010 0.000 0.226 138 D C -0.392 176.088 176.300 0.300 0.000 1.141 138 D CA 0.810 54.993 54.000 0.305 0.000 0.779 138 D CB -1.598 39.311 40.800 0.183 0.000 1.095 138 D HN 0.556 nan 8.370 nan 0.000 0.430 139 I N 0.299 120.996 120.570 0.212 0.000 2.331 139 I HA 0.312 4.488 4.170 0.010 0.000 0.292 139 I C -1.989 174.089 176.117 -0.064 0.000 0.998 139 I CA -2.019 59.328 61.300 0.079 0.000 1.267 139 I CB 1.487 39.492 38.000 0.008 0.000 1.386 139 I HN -0.210 nan 8.210 nan 0.000 0.476 140 P HA 0.118 nan 4.420 nan 0.000 0.267 140 P C 0.194 177.230 177.300 -0.441 0.000 1.209 140 P CA 0.158 62.875 63.100 -0.638 0.000 0.763 140 P CB 0.629 31.983 31.700 -0.577 0.000 0.816 141 L N 1.766 122.712 121.223 -0.463 0.000 2.642 141 L HA 0.476 4.822 4.340 0.010 0.000 0.233 141 L C 1.193 177.975 176.870 -0.147 0.000 1.077 141 L CA 0.196 54.892 54.840 -0.239 0.000 0.879 141 L CB -0.007 41.974 42.059 -0.129 0.000 1.151 141 L HN 0.602 nan 8.230 nan 0.000 0.495 142 G N -0.545 108.046 108.800 -0.349 0.000 2.351 142 G HA2 0.211 4.177 3.960 0.010 0.000 0.279 142 G HA3 0.211 4.177 3.960 0.010 0.000 0.279 142 G C -1.919 172.666 174.900 -0.525 0.000 1.297 142 G CA -0.808 44.047 45.100 -0.408 0.000 0.886 142 G HN -0.211 nan 8.290 nan 0.000 0.493 143 F N 0.658 120.587 119.950 -0.035 0.000 2.480 143 F HA 0.826 5.359 4.527 0.010 0.000 0.329 143 F C 0.926 176.817 175.800 0.152 0.000 1.091 143 F CA 0.117 58.081 58.000 -0.059 0.000 0.972 143 F CB 2.181 40.965 39.000 -0.359 0.000 1.150 143 F HN 0.858 nan 8.300 nan 0.000 0.467 144 G N 0.533 109.612 108.800 0.464 0.000 2.727 144 G HA2 0.657 4.623 3.960 0.010 0.000 0.289 144 G HA3 0.657 4.623 3.960 0.010 0.000 0.289 144 G C -2.248 172.859 174.900 0.346 0.000 1.418 144 G CA -0.838 44.491 45.100 0.382 0.000 0.818 144 G HN 0.462 nan 8.290 nan 0.000 0.486 145 V N 0.534 120.626 119.914 0.297 0.000 2.531 145 V HA 0.650 4.776 4.120 0.010 0.000 0.301 145 V C 0.592 176.816 176.094 0.217 0.000 1.034 145 V CA -0.705 61.740 62.300 0.242 0.000 0.865 145 V CB 1.324 33.320 31.823 0.289 0.000 0.995 145 V HN 1.285 nan 8.190 nan 0.000 0.424 146 A N 3.548 126.435 122.820 0.110 0.000 2.522 146 A HA 0.519 4.845 4.320 0.010 0.000 0.256 146 A C 1.380 178.971 177.584 0.011 0.000 1.086 146 A CA 0.574 52.619 52.037 0.012 0.000 0.763 146 A CB 0.396 19.373 19.000 -0.040 0.000 1.024 146 A HN 1.432 nan 8.150 nan 0.000 0.502 147 A N 3.045 125.776 122.820 -0.147 0.000 2.067 147 A HA 0.174 4.500 4.320 0.010 0.000 0.217 147 A C 1.049 178.520 177.584 -0.188 0.000 1.156 147 A CA 0.973 52.902 52.037 -0.179 0.000 0.683 147 A CB 0.059 18.683 19.000 -0.627 0.000 0.808 147 A HN 0.714 nan 8.150 nan 0.000 0.455 148 K N -0.499 119.788 120.400 -0.190 0.000 2.495 148 K HA 0.399 4.725 4.320 0.010 0.000 0.268 148 K C -0.470 176.034 176.600 -0.160 0.000 1.008 148 K CA -0.178 55.999 56.287 -0.183 0.000 0.882 148 K CB 1.629 34.052 32.500 -0.128 0.000 1.443 148 K HN 0.255 nan 8.250 nan 0.000 0.447 149 S N -0.511 115.102 115.700 -0.145 0.000 2.608 149 S HA 0.074 4.550 4.470 0.010 0.000 0.261 149 S C 1.149 175.705 174.600 -0.074 0.000 1.314 149 S CA 0.028 58.158 58.200 -0.116 0.000 0.992 149 S CB 0.695 63.833 63.200 -0.103 0.000 0.935 149 S HN 0.523 nan 8.310 nan 0.000 0.564 150 T N 1.396 115.920 114.554 -0.050 0.000 2.635 150 T HA -0.187 4.169 4.350 0.010 0.000 0.267 150 T C 1.971 176.660 174.700 -0.018 0.000 1.040 150 T CA 2.077 64.167 62.100 -0.015 0.000 1.156 150 T CB -0.603 68.273 68.868 0.013 0.000 0.863 150 T HN 0.667 nan 8.240 nan 0.000 0.430 151 Q N 0.395 120.181 119.800 -0.023 0.000 2.061 151 Q HA -0.160 4.186 4.340 0.010 0.000 0.204 151 Q C 2.169 178.152 176.000 -0.028 0.000 0.984 151 Q CA 1.550 57.340 55.803 -0.021 0.000 0.846 151 Q CB -0.211 28.514 28.738 -0.022 0.000 0.902 151 Q HN 0.456 nan 8.270 nan 0.000 0.421 152 D N -0.329 120.046 120.400 -0.041 0.000 2.219 152 D HA -0.109 4.537 4.640 0.010 0.000 0.205 152 D C 1.776 178.050 176.300 -0.043 0.000 0.970 152 D CA 0.601 54.574 54.000 -0.045 0.000 0.851 152 D CB -0.297 40.465 40.800 -0.062 0.000 0.943 152 D HN 0.254 nan 8.370 nan 0.000 0.488 153 C N 0.503 119.777 119.300 -0.044 0.000 2.411 153 C HA -0.072 4.394 4.460 0.010 0.000 0.279 153 C C 2.471 177.447 174.990 -0.025 0.000 1.288 153 C CA 0.405 59.400 59.018 -0.039 0.000 1.764 153 C CB -0.773 26.948 27.740 -0.031 0.000 1.974 153 C HN 0.359 nan 8.230 nan 0.000 0.498 154 R N 0.605 121.094 120.500 -0.019 0.000 2.189 154 R HA -0.059 4.287 4.340 0.010 0.000 0.223 154 R C 1.584 177.875 176.300 -0.015 0.000 1.092 154 R CA 0.787 56.879 56.100 -0.013 0.000 0.989 154 R CB -0.020 30.273 30.300 -0.011 0.000 0.876 154 R HN 0.466 nan 8.270 nan 0.000 0.457 155 K N 0.204 120.593 120.400 -0.019 0.000 2.358 155 K HA 0.100 4.426 4.320 0.010 0.000 0.197 155 K C 0.706 177.296 176.600 -0.017 0.000 1.025 155 K CA 0.137 56.414 56.287 -0.017 0.000 1.104 155 K CB 0.381 32.871 32.500 -0.017 0.000 0.855 155 K HN 0.072 nan 8.250 nan 0.000 0.531 156 V N -0.094 119.807 119.914 -0.021 0.000 3.036 156 V HA 0.265 4.391 4.120 0.010 0.000 0.308 156 V C 0.375 176.461 176.094 -0.013 0.000 1.070 156 V CA -1.238 61.050 62.300 -0.019 0.000 1.056 156 V CB 1.184 32.989 31.823 -0.029 0.000 1.084 156 V HN 0.234 nan 8.190 nan 0.000 0.471 157 D N 1.814 122.209 120.400 -0.009 0.000 2.362 157 D HA 0.179 4.825 4.640 0.010 0.000 0.242 157 D C -1.920 174.378 176.300 -0.004 0.000 1.132 157 D CA -1.227 52.771 54.000 -0.004 0.000 0.907 157 D CB 1.588 42.388 40.800 0.001 0.000 1.195 157 D HN 0.325 nan 8.370 nan 0.000 0.429 158 P HA -0.163 nan 4.420 nan 0.000 0.217 158 P C 1.362 178.666 177.300 0.006 0.000 1.151 158 P CA 1.722 64.824 63.100 0.003 0.000 0.849 158 P CB 0.041 31.744 31.700 0.005 0.000 0.787 159 M N -2.139 117.467 119.600 0.009 0.000 2.561 159 M HA 0.119 4.605 4.480 0.010 0.000 0.238 159 M C 0.810 177.119 176.300 0.014 0.000 1.131 159 M CA -0.147 55.162 55.300 0.016 0.000 1.046 159 M CB -0.129 32.482 32.600 0.019 0.000 1.532 159 M HN -0.182 nan 8.290 nan 0.000 0.497 160 A N 1.487 124.307 122.820 0.001 0.000 2.371 160 A HA 0.466 4.792 4.320 0.010 0.000 0.257 160 A C -0.008 177.552 177.584 -0.039 0.000 1.089 160 A CA -0.476 51.553 52.037 -0.013 0.000 0.794 160 A CB 0.062 19.049 19.000 -0.023 0.000 1.029 160 A HN 0.322 nan 8.150 nan 0.000 0.488 161 I N 2.673 123.200 120.570 -0.073 0.000 2.533 161 I HA 0.083 4.259 4.170 0.010 0.000 0.284 161 I C 1.267 177.225 176.117 -0.265 0.000 1.109 161 I CA -0.011 61.186 61.300 -0.172 0.000 1.412 161 I CB 1.143 38.961 38.000 -0.304 0.000 1.396 161 I HN 0.607 nan 8.210 nan 0.000 0.543 162 V N 4.642 124.426 119.914 -0.217 0.000 3.379 162 V HA 0.239 4.365 4.120 0.010 0.000 0.249 162 V C 0.413 176.354 176.094 -0.255 0.000 1.184 162 V CA 0.166 62.343 62.300 -0.204 0.000 1.106 162 V CB 0.522 32.284 31.823 -0.102 0.000 0.826 162 V HN 0.431 nan 8.190 nan 0.000 0.465 163 V N 1.202 120.968 119.914 -0.248 0.000 2.623 163 V HA 0.533 4.659 4.120 0.010 0.000 0.304 163 V C -1.024 174.981 176.094 -0.148 0.000 1.054 163 V CA -0.493 61.707 62.300 -0.166 0.000 0.882 163 V CB 1.726 33.531 31.823 -0.028 0.000 1.002 163 V HN 0.246 nan 8.190 nan 0.000 0.424 164 F N 3.881 123.856 119.950 0.043 0.000 2.438 164 F HA 0.332 4.865 4.527 0.009 0.000 0.356 164 F C 0.878 176.890 175.800 0.353 0.000 1.099 164 F CA -0.216 57.773 58.000 -0.019 0.000 1.185 164 F CB 0.332 39.277 39.000 -0.091 0.000 1.115 164 F HN 0.566 nan 8.300 nan 0.000 0.526 165 H N 4.352 123.888 119.070 0.776 0.000 2.848 165 H HA 0.086 4.648 4.556 0.010 0.000 0.341 165 H C -0.041 175.488 175.328 0.335 0.000 1.060 165 H CA 0.399 56.757 56.048 0.517 0.000 1.444 165 H CB 1.245 31.127 29.762 0.201 0.000 1.446 165 H HN 0.662 nan 8.280 nan 0.000 0.583 166 Q N 3.125 122.789 119.800 -0.228 0.000 2.580 166 Q HA 0.358 4.704 4.340 0.010 0.000 0.239 166 Q C -0.207 175.581 176.000 -0.354 0.000 0.873 166 Q CA 0.833 56.580 55.803 -0.093 0.000 0.951 166 Q CB 0.822 29.647 28.738 0.146 0.000 1.172 166 Q HN 0.721 nan 8.270 nan 0.000 0.616 167 A N 1.488 123.971 122.820 -0.561 0.000 2.589 167 A HA 0.573 4.898 4.320 0.010 0.000 0.296 167 A C -1.741 175.576 177.584 -0.446 0.000 1.062 167 A CA -0.608 51.207 52.037 -0.370 0.000 0.686 167 A CB 1.453 20.441 19.000 -0.020 0.000 1.282 167 A HN 0.201 nan 8.150 nan 0.000 0.404 168 D N 0.349 120.570 120.400 -0.299 0.000 2.596 168 D HA 0.358 5.004 4.640 0.010 0.000 0.234 168 D C 0.498 176.620 176.300 -0.296 0.000 1.181 168 D CA -0.283 53.546 54.000 -0.286 0.000 0.856 168 D CB 1.349 41.901 40.800 -0.413 0.000 1.498 168 D HN 0.725 nan 8.370 nan 0.000 0.446 169 I N -2.352 118.027 120.570 -0.319 0.000 3.444 169 I HA 0.215 4.391 4.170 0.010 0.000 0.287 169 I C 1.574 177.436 176.117 -0.426 0.000 1.302 169 I CA 0.410 61.416 61.300 -0.490 0.000 1.368 169 I CB -0.203 37.543 38.000 -0.424 0.000 1.048 169 I HN 0.407 nan 8.210 nan 0.000 0.487 170 G N 2.087 110.721 108.800 -0.276 0.000 2.430 170 G HA2 -0.146 3.820 3.960 0.010 0.000 0.216 170 G HA3 -0.146 3.820 3.960 0.010 0.000 0.216 170 G C 1.402 176.212 174.900 -0.150 0.000 1.146 170 G CA 0.535 45.512 45.100 -0.206 0.000 0.793 170 G HN 0.675 nan 8.290 nan 0.000 0.537 171 E N -0.360 119.746 120.200 -0.157 0.000 2.333 171 E HA -0.206 4.150 4.350 0.010 0.000 0.200 171 E C 1.667 178.280 176.600 0.023 0.000 1.010 171 E CA 1.370 57.728 56.400 -0.070 0.000 0.841 171 E CB -0.426 29.236 29.700 -0.063 0.000 0.757 171 E HN 0.902 nan 8.360 nan 0.000 0.508 172 Y N -3.319 116.945 120.300 -0.060 0.000 2.498 172 Y HA 0.285 4.839 4.550 0.007 0.000 0.278 172 Y C 1.481 177.352 175.900 -0.049 0.000 1.148 172 Y CA -0.350 57.723 58.100 -0.046 0.000 1.126 172 Y CB 0.438 38.875 38.460 -0.038 0.000 1.320 172 Y HN -0.094 nan 8.280 nan 0.000 0.538 173 V N 4.078 124.050 119.914 0.097 0.000 3.431 173 V HA 0.011 4.137 4.120 0.010 0.000 0.303 173 V C 1.099 177.152 176.094 -0.068 0.000 1.179 173 V CA 0.774 63.129 62.300 0.091 0.000 1.284 173 V CB -1.354 30.408 31.823 -0.102 0.000 1.036 173 V HN 0.406 nan 8.190 nan 0.000 0.425 174 R N 0.230 120.719 120.500 -0.019 0.000 2.397 174 R HA -0.055 4.291 4.340 0.010 0.000 0.213 174 R C 1.041 177.301 176.300 -0.067 0.000 1.102 174 R CA 0.941 56.993 56.100 -0.081 0.000 1.040 174 R CB -0.262 30.047 30.300 0.016 0.000 0.844 174 R HN 0.795 nan 8.270 nan 0.000 0.478 175 H N -1.829 117.278 119.070 0.061 0.000 3.620 175 H HA -0.148 4.411 4.556 0.004 0.000 0.169 175 H C -0.303 175.052 175.328 0.046 0.000 0.912 175 H CA 1.300 57.377 56.048 0.048 0.000 1.226 175 H CB -1.407 28.374 29.762 0.031 0.000 0.963 175 H HN 0.551 nan 8.280 nan 0.000 0.401 176 E N 0.000 120.292 120.200 0.153 0.000 2.725 176 E HA 0.000 4.356 4.350 0.010 0.000 0.291 176 E CA 0.000 56.458 56.400 0.096 0.000 0.976 176 E CB 0.000 29.750 29.700 0.084 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440