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 2ho4_1_A DATA FIRST_RESID 6 DATA SEQUENCE ALKAVLVDLN GTLHIXXXAV PGAQEALKRL RATSVXVRFV TNTTKETKKD DATA SEQUENCE LLERLKKLEF EISEDEIFTS LTAARNLIEQ KQVRPXLLLD DRALPEFTGV DATA SEQUENCE QTQDPNAVVI GLAPEHFHYQ LLNQAFRLLL DGAPLIAIHK ARYYKRKDGL DATA SEQUENCE ALGPGPFVTA LEYATDTKAX VVGKPEKTFF LEALRDADCA PEEAVXIGDD DATA SEQUENCE CRDDVDGAQN IGXLGILVKT GKYKAADEEK INPPPYLTCE SFPHAVDHIL DATA SEQUENCE QHLL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.569 177.584 -0.025 0.000 1.274 6 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 6 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 7 L N 1.644 122.854 121.223 -0.022 0.000 2.369 7 L HA 0.510 4.850 4.340 0.000 0.000 0.279 7 L C 0.717 177.573 176.870 -0.023 0.000 1.108 7 L CA 0.657 55.481 54.840 -0.027 0.000 0.852 7 L CB 0.574 42.621 42.059 -0.020 0.000 1.169 7 L HN 0.273 nan 8.230 nan 0.000 0.452 8 K N 3.784 124.166 120.400 -0.030 0.000 2.348 8 K HA 0.480 4.800 4.320 0.000 0.000 0.194 8 K C -0.152 176.428 176.600 -0.033 0.000 1.052 8 K CA 0.510 56.780 56.287 -0.028 0.000 1.004 8 K CB 0.620 33.102 32.500 -0.030 0.000 0.873 8 K HN 0.678 nan 8.250 nan 0.000 0.523 9 A N 0.776 123.573 122.820 -0.040 0.000 2.488 9 A HA 0.572 4.892 4.320 0.000 0.000 0.298 9 A C -1.349 176.208 177.584 -0.044 0.000 1.044 9 A CA -0.621 51.386 52.037 -0.050 0.000 0.693 9 A CB 1.710 20.671 19.000 -0.064 0.000 1.272 9 A HN -0.090 nan 8.150 nan 0.000 0.402 10 V N 3.255 123.139 119.914 -0.050 0.000 2.407 10 V HA 0.402 4.522 4.120 0.000 0.000 0.291 10 V C -0.355 175.697 176.094 -0.070 0.000 1.018 10 V CA -0.313 61.967 62.300 -0.032 0.000 0.842 10 V CB 1.265 33.090 31.823 0.002 0.000 0.996 10 V HN 0.759 nan 8.190 nan 0.000 0.426 11 L N 5.339 126.546 121.223 -0.026 0.000 2.289 11 L HA 0.670 5.011 4.340 0.000 0.000 0.285 11 L C -0.650 176.234 176.870 0.024 0.000 1.049 11 L CA -0.670 54.160 54.840 -0.017 0.000 0.804 11 L CB 1.743 43.850 42.059 0.081 0.000 1.195 11 L HN 0.361 nan 8.230 nan 0.000 0.428 12 V N 1.540 121.435 119.914 -0.031 0.000 2.443 12 V HA 0.147 4.267 4.120 0.000 0.000 0.293 12 V C -0.320 175.826 176.094 0.087 0.000 1.021 12 V CA -0.795 61.522 62.300 0.027 0.000 0.848 12 V CB 1.872 33.667 31.823 -0.047 0.000 0.998 12 V HN 0.715 nan 8.190 nan 0.000 0.424 13 D N 3.208 123.671 120.400 0.105 0.000 2.443 13 D HA 0.117 4.758 4.640 0.000 0.000 0.239 13 D C 0.801 177.125 176.300 0.041 0.000 1.136 13 D CA 0.317 54.375 54.000 0.097 0.000 0.879 13 D CB 1.049 41.896 40.800 0.078 0.000 1.195 13 D HN 0.477 nan 8.370 nan 0.000 0.443 14 L N 2.674 123.925 121.223 0.045 0.000 2.592 14 L HA 0.175 4.515 4.340 0.000 0.000 0.227 14 L C 0.232 177.060 176.870 -0.070 0.000 1.127 14 L CA 0.110 54.951 54.840 0.002 0.000 0.884 14 L CB -0.206 41.881 42.059 0.047 0.000 1.065 14 L HN 0.417 nan 8.230 nan 0.000 0.457 15 N N 0.278 118.906 118.700 -0.120 0.000 2.746 15 N HA 0.333 5.073 4.740 0.000 0.000 0.250 15 N C 0.500 175.866 175.510 -0.239 0.000 1.146 15 N CA 0.537 53.432 53.050 -0.260 0.000 0.828 15 N CB 1.779 40.189 38.487 -0.129 0.000 1.158 15 N HN 0.151 nan 8.380 nan 0.000 0.519 16 G N 0.850 109.463 108.800 -0.311 0.000 2.218 16 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 16 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 16 G C 0.857 175.725 174.900 -0.052 0.000 0.994 16 G CA 0.320 45.337 45.100 -0.138 0.000 0.637 16 G HN 0.448 nan 8.290 nan 0.000 0.505 17 T N 0.271 114.788 114.554 -0.061 0.000 3.033 17 T HA 0.347 4.697 4.350 0.000 0.000 0.248 17 T C 2.217 176.906 174.700 -0.018 0.000 1.040 17 T CA 1.215 63.315 62.100 -0.000 0.000 1.133 17 T CB 0.119 68.992 68.868 0.007 0.000 0.895 17 T HN 0.238 nan 8.240 nan 0.000 0.465 18 L N -0.074 121.097 121.223 -0.088 0.000 2.575 18 L HA 0.334 4.674 4.340 0.000 0.000 0.228 18 L C 0.446 177.449 176.870 0.221 0.000 1.075 18 L CA 0.079 54.901 54.840 -0.031 0.000 0.867 18 L CB 0.299 42.175 42.059 -0.306 0.000 1.097 18 L HN 0.472 nan 8.230 nan 0.000 0.485 19 H N -2.731 116.369 119.070 0.050 0.000 3.037 19 H HA 0.673 5.230 4.556 0.000 0.000 0.336 19 H C -1.184 174.180 175.328 0.058 0.000 1.323 19 H CA -0.938 55.162 56.048 0.086 0.000 1.159 19 H CB 1.196 31.017 29.762 0.098 0.000 1.882 19 H HN -0.167 nan 8.280 nan 0.000 0.535 25 V N 4.383 124.428 119.914 0.217 0.000 2.681 25 V HA 0.134 4.255 4.120 0.000 0.000 0.306 25 V C -1.549 174.646 176.094 0.168 0.000 1.077 25 V CA 0.348 62.760 62.300 0.187 0.000 1.224 25 V CB 0.475 32.430 31.823 0.220 0.000 0.879 25 V HN 0.766 nan 8.190 nan 0.000 0.494 26 P HA 0.286 nan 4.420 nan 0.000 0.276 26 P C 0.742 178.111 177.300 0.115 0.000 1.243 26 P CA 0.880 64.039 63.100 0.099 0.000 0.768 26 P CB 1.089 32.836 31.700 0.077 0.000 0.856 27 G N 2.908 111.761 108.800 0.088 0.000 2.213 27 G HA2 -0.323 3.637 3.960 0.000 0.000 0.236 27 G HA3 -0.323 3.637 3.960 0.000 0.000 0.236 27 G C 1.104 176.103 174.900 0.165 0.000 0.991 27 G CA 0.507 45.661 45.100 0.089 0.000 0.629 27 G HN 0.669 nan 8.290 nan 0.000 0.517 28 A N 0.297 123.276 122.820 0.265 0.000 1.865 28 A HA -0.029 4.291 4.320 0.000 0.000 0.217 28 A C 2.246 180.094 177.584 0.440 0.000 1.191 28 A CA 2.511 54.871 52.037 0.538 0.000 0.623 28 A CB -0.540 18.805 19.000 0.575 0.000 0.826 28 A HN 0.657 nan 8.150 nan 0.000 0.444 29 Q N -0.105 119.692 119.800 -0.006 0.000 2.124 29 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 29 Q C 1.857 177.884 176.000 0.045 0.000 0.977 29 Q CA 1.974 57.669 55.803 -0.180 0.000 0.850 29 Q CB -0.327 28.116 28.738 -0.492 0.000 0.901 29 Q HN 0.800 nan 8.270 nan 0.000 0.429 30 E N 0.719 120.945 120.200 0.044 0.000 2.028 30 E HA -0.099 4.251 4.350 0.000 0.000 0.191 30 E C 2.004 178.658 176.600 0.090 0.000 0.988 30 E CA 1.158 57.589 56.400 0.052 0.000 0.799 30 E CB -0.490 29.222 29.700 0.020 0.000 0.755 30 E HN 0.380 nan 8.360 nan 0.000 0.447 31 A N 1.003 123.889 122.820 0.111 0.000 1.958 31 A HA -0.223 4.097 4.320 0.000 0.000 0.221 31 A C 2.200 179.859 177.584 0.126 0.000 1.178 31 A CA 1.648 53.710 52.037 0.043 0.000 0.642 31 A CB -0.708 18.236 19.000 -0.094 0.000 0.816 31 A HN 0.265 nan 8.150 nan 0.000 0.453 32 L N -0.437 121.019 121.223 0.389 0.000 2.044 32 L HA -0.082 4.258 4.340 0.000 0.000 0.205 32 L C 2.208 179.240 176.870 0.271 0.000 1.075 32 L CA 2.298 57.415 54.840 0.462 0.000 0.747 32 L CB -0.559 41.883 42.059 0.640 0.000 0.903 32 L HN 0.346 nan 8.230 nan 0.000 0.435 33 K N -0.625 119.895 120.400 0.199 0.000 2.074 33 K HA -0.213 4.108 4.320 0.000 0.000 0.209 33 K C 2.173 178.828 176.600 0.092 0.000 1.048 33 K CA 1.951 58.312 56.287 0.124 0.000 0.926 33 K CB -0.258 32.291 32.500 0.081 0.000 0.713 33 K HN 0.357 nan 8.250 nan 0.000 0.444 34 R N 0.424 120.968 120.500 0.074 0.000 2.081 34 R HA -0.124 4.217 4.340 0.000 0.000 0.235 34 R C 2.359 178.684 176.300 0.042 0.000 1.131 34 R CA 1.031 57.154 56.100 0.038 0.000 0.960 34 R CB -0.512 29.793 30.300 0.007 0.000 0.856 34 R HN 0.105 nan 8.270 nan 0.000 0.436 35 L N 1.461 122.722 121.223 0.063 0.000 2.079 35 L HA -0.169 4.171 4.340 0.000 0.000 0.210 35 L C 2.167 179.082 176.870 0.074 0.000 1.081 35 L CA 1.709 56.589 54.840 0.067 0.000 0.752 35 L CB -0.255 41.868 42.059 0.107 0.000 0.896 35 L HN 0.025 nan 8.230 nan 0.000 0.433 36 R N -1.011 119.547 120.500 0.098 0.000 2.189 36 R HA -0.026 4.314 4.340 0.000 0.000 0.223 36 R C 2.140 178.474 176.300 0.057 0.000 1.092 36 R CA 0.857 57.009 56.100 0.087 0.000 0.989 36 R CB -0.481 29.884 30.300 0.110 0.000 0.876 36 R HN 0.464 nan 8.270 nan 0.000 0.457 37 A N 1.136 123.984 122.820 0.047 0.000 2.131 37 A HA -0.126 4.194 4.320 0.000 0.000 0.220 37 A C 1.426 179.024 177.584 0.023 0.000 1.158 37 A CA 1.569 53.624 52.037 0.030 0.000 0.665 37 A CB -0.615 18.398 19.000 0.022 0.000 0.795 37 A HN 0.460 nan 8.150 nan 0.000 0.460 38 T N -3.401 111.168 114.554 0.025 0.000 2.852 38 T HA 0.379 4.729 4.350 0.000 0.000 0.281 38 T C 1.016 175.727 174.700 0.019 0.000 0.993 38 T CA 0.245 62.356 62.100 0.018 0.000 0.933 38 T CB 1.106 69.983 68.868 0.015 0.000 1.187 38 T HN 0.460 nan 8.240 nan 0.000 0.559 39 S N -0.860 114.847 115.700 0.012 0.000 2.575 39 S HA 0.190 4.661 4.470 0.000 0.000 0.215 39 S C 0.948 175.553 174.600 0.007 0.000 0.966 39 S CA -0.478 57.728 58.200 0.010 0.000 0.911 39 S CB -0.529 62.673 63.200 0.004 0.000 0.780 39 S HN 0.628 nan 8.310 nan 0.000 0.514 43 R N 2.815 123.070 120.500 -0.408 0.000 2.599 43 R HA 0.674 5.014 4.340 0.000 0.000 0.295 43 R C -1.574 174.425 176.300 -0.502 0.000 0.963 43 R CA -0.532 55.367 56.100 -0.335 0.000 0.883 43 R CB 2.163 32.359 30.300 -0.172 0.000 1.171 43 R HN 0.572 nan 8.270 nan 0.000 0.450 44 F N 2.410 122.383 119.950 0.039 0.000 2.361 44 F HA 0.292 4.819 4.527 0.001 0.000 0.364 44 F C 0.665 176.519 175.800 0.089 0.000 1.117 44 F CA -0.864 57.150 58.000 0.023 0.000 1.071 44 F CB 1.353 40.329 39.000 -0.040 0.000 1.188 44 F HN 0.115 nan 8.300 nan 0.000 0.464 45 V N 0.272 120.336 119.914 0.251 0.000 2.815 45 V HA 0.934 5.054 4.120 0.000 0.000 0.314 45 V C -0.479 175.795 176.094 0.300 0.000 1.064 45 V CA -0.362 62.143 62.300 0.341 0.000 0.952 45 V CB 1.808 33.920 31.823 0.483 0.000 1.020 45 V HN 0.695 nan 8.190 nan 0.000 0.439 46 T N 1.989 116.740 114.554 0.328 0.000 2.982 46 T HA 0.398 4.748 4.350 0.000 0.000 0.321 46 T C -0.983 173.801 174.700 0.140 0.000 1.229 46 T CA -0.553 61.647 62.100 0.167 0.000 1.044 46 T CB 1.496 70.414 68.868 0.083 0.000 1.184 46 T HN 0.921 nan 8.240 nan 0.000 0.477 47 N N 2.297 120.956 118.700 -0.069 0.000 2.475 47 N HA 0.468 5.209 4.740 0.000 0.000 0.267 47 N C -0.546 174.956 175.510 -0.014 0.000 1.169 47 N CA 0.460 53.457 53.050 -0.089 0.000 0.947 47 N CB 1.244 39.578 38.487 -0.255 0.000 1.061 47 N HN 0.622 nan 8.380 nan 0.000 0.466 48 T N 0.034 114.617 114.554 0.048 0.000 2.932 48 T HA 0.349 4.700 4.350 0.000 0.000 0.318 48 T C 0.394 175.141 174.700 0.078 0.000 1.265 48 T CA -0.487 61.643 62.100 0.050 0.000 1.036 48 T CB 0.913 69.795 68.868 0.023 0.000 1.209 48 T HN 0.349 nan 8.240 nan 0.000 0.484 49 T N 2.742 117.329 114.554 0.055 0.000 3.001 49 T HA 0.265 4.616 4.350 0.000 0.000 0.251 49 T C 1.472 176.170 174.700 -0.003 0.000 1.040 49 T CA 0.280 62.386 62.100 0.011 0.000 0.985 49 T CB 0.172 69.001 68.868 -0.065 0.000 1.011 49 T HN 0.465 nan 8.240 nan 0.000 0.509 50 K N 0.487 120.884 120.400 -0.005 0.000 2.436 50 K HA 0.219 4.539 4.320 0.000 0.000 0.198 50 K C 0.100 176.701 176.600 0.002 0.000 1.174 50 K CA 0.253 56.532 56.287 -0.012 0.000 0.951 50 K CB 0.975 33.457 32.500 -0.030 0.000 1.040 50 K HN 0.262 nan 8.250 nan 0.000 0.536 51 E N 1.714 121.916 120.200 0.004 0.000 2.191 51 E HA 0.099 4.449 4.350 0.000 0.000 0.278 51 E C -0.505 176.088 176.600 -0.011 0.000 0.972 51 E CA -0.491 55.908 56.400 -0.001 0.000 0.804 51 E CB 1.619 31.320 29.700 0.002 0.000 1.110 51 E HN 0.064 nan 8.360 nan 0.000 0.394 52 T N -0.453 114.092 114.554 -0.015 0.000 2.899 52 T HA 0.211 4.561 4.350 0.000 0.000 0.284 52 T C 0.965 175.644 174.700 -0.036 0.000 1.004 52 T CA -0.777 61.304 62.100 -0.032 0.000 1.043 52 T CB 1.341 70.193 68.868 -0.026 0.000 1.013 52 T HN 0.346 nan 8.240 nan 0.000 0.518 53 K N 0.569 120.939 120.400 -0.050 0.000 2.063 53 K HA -0.126 4.194 4.320 0.000 0.000 0.208 53 K C 2.350 178.932 176.600 -0.029 0.000 1.048 53 K CA 1.430 57.694 56.287 -0.039 0.000 0.928 53 K CB -0.129 32.344 32.500 -0.045 0.000 0.713 53 K HN 0.585 nan 8.250 nan 0.000 0.442 54 K N 0.764 121.147 120.400 -0.029 0.000 2.063 54 K HA -0.162 4.158 4.320 0.000 0.000 0.208 54 K C 1.687 178.273 176.600 -0.023 0.000 1.048 54 K CA 1.639 57.912 56.287 -0.023 0.000 0.928 54 K CB -0.115 32.373 32.500 -0.020 0.000 0.713 54 K HN 0.206 nan 8.250 nan 0.000 0.442 55 D N 1.102 121.489 120.400 -0.021 0.000 2.117 55 D HA -0.133 4.507 4.640 0.000 0.000 0.198 55 D C 2.075 178.359 176.300 -0.027 0.000 0.982 55 D CA 1.039 55.028 54.000 -0.020 0.000 0.828 55 D CB -0.284 40.508 40.800 -0.013 0.000 0.967 55 D HN 0.150 nan 8.370 nan 0.000 0.464 56 L N 0.259 121.466 121.223 -0.027 0.000 2.083 56 L HA -0.143 4.197 4.340 0.000 0.000 0.209 56 L C 2.442 179.275 176.870 -0.062 0.000 1.083 56 L CA 0.355 55.175 54.840 -0.034 0.000 0.752 56 L CB -0.381 41.666 42.059 -0.019 0.000 0.899 56 L HN 0.044 nan 8.230 nan 0.000 0.433 57 L N 0.262 121.452 121.223 -0.054 0.000 1.976 57 L HA -0.227 4.113 4.340 0.000 0.000 0.209 57 L C 2.480 179.316 176.870 -0.058 0.000 1.071 57 L CA 1.868 56.669 54.840 -0.065 0.000 0.746 57 L CB -0.755 41.279 42.059 -0.041 0.000 0.890 57 L HN 0.291 nan 8.230 nan 0.000 0.432 58 E N -0.303 119.872 120.200 -0.041 0.000 2.082 58 E HA -0.406 3.944 4.350 0.000 0.000 0.215 58 E C 2.454 179.027 176.600 -0.046 0.000 1.048 58 E CA 2.337 58.716 56.400 -0.035 0.000 0.869 58 E CB -0.391 29.293 29.700 -0.027 0.000 0.773 58 E HN 0.460 nan 8.360 nan 0.000 0.466 59 R N 0.069 120.533 120.500 -0.061 0.000 2.119 59 R HA -0.194 4.146 4.340 0.000 0.000 0.246 59 R C 2.587 178.819 176.300 -0.113 0.000 1.146 59 R CA 1.843 57.887 56.100 -0.094 0.000 0.962 59 R CB -0.290 29.944 30.300 -0.110 0.000 0.863 59 R HN 0.301 nan 8.270 nan 0.000 0.442 60 L N 0.029 121.187 121.223 -0.109 0.000 2.072 60 L HA -0.115 4.226 4.340 0.000 0.000 0.205 60 L C 2.551 179.465 176.870 0.074 0.000 1.079 60 L CA 1.355 56.156 54.840 -0.065 0.000 0.752 60 L CB -0.345 41.574 42.059 -0.233 0.000 0.906 60 L HN 0.143 nan 8.230 nan 0.000 0.436 61 K N 0.584 120.990 120.400 0.009 0.000 2.057 61 K HA -0.170 4.150 4.320 0.000 0.000 0.207 61 K C 2.087 178.691 176.600 0.007 0.000 1.049 61 K CA 1.359 57.656 56.287 0.016 0.000 0.931 61 K CB 0.029 32.526 32.500 -0.005 0.000 0.714 61 K HN 0.205 nan 8.250 nan 0.000 0.440 62 K N 0.263 120.658 120.400 -0.008 0.000 2.059 62 K HA -0.191 4.129 4.320 0.000 0.000 0.212 62 K C 1.498 178.088 176.600 -0.015 0.000 1.050 62 K CA 1.309 57.586 56.287 -0.017 0.000 0.927 62 K CB -0.207 32.276 32.500 -0.029 0.000 0.714 62 K HN 0.005 nan 8.250 nan 0.000 0.447 63 L N 1.131 122.359 121.223 0.009 0.000 2.627 63 L HA 0.008 4.348 4.340 0.000 0.000 0.233 63 L C -0.256 176.549 176.870 -0.108 0.000 1.144 63 L CA 1.129 55.974 54.840 0.008 0.000 0.892 63 L CB -1.032 41.100 42.059 0.121 0.000 1.039 63 L HN 0.249 nan 8.230 nan 0.000 0.442 64 E N -2.833 117.320 120.200 -0.078 0.000 3.303 64 E HA -0.249 4.101 4.350 0.000 0.000 0.302 64 E C -0.145 176.320 176.600 -0.224 0.000 0.902 64 E CA 0.151 56.465 56.400 -0.144 0.000 1.042 64 E CB -1.884 27.712 29.700 -0.173 0.000 1.528 64 E HN 0.206 nan 8.360 nan 0.000 0.424 65 F N 1.351 121.259 119.950 -0.069 0.000 2.384 65 F HA 0.217 4.745 4.527 0.001 0.000 0.338 65 F C 1.247 176.998 175.800 -0.081 0.000 1.103 65 F CA -0.140 57.808 58.000 -0.087 0.000 1.157 65 F CB 0.728 39.620 39.000 -0.181 0.000 1.167 65 F HN -0.130 nan 8.300 nan 0.000 0.529 66 E N 4.593 124.872 120.200 0.133 0.000 2.028 66 E HA 0.430 4.780 4.350 0.000 0.000 0.266 66 E C -0.804 175.842 176.600 0.075 0.000 0.962 66 E CA -0.079 56.370 56.400 0.081 0.000 0.784 66 E CB 0.919 30.663 29.700 0.073 0.000 1.114 66 E HN 0.441 nan 8.360 nan 0.000 0.414 67 I N 1.919 122.494 120.570 0.007 0.000 2.569 67 I HA 0.156 4.326 4.170 0.000 0.000 0.290 67 I C 0.154 176.272 176.117 0.002 0.000 1.088 67 I CA -0.675 60.594 61.300 -0.050 0.000 1.047 67 I CB 2.145 39.912 38.000 -0.389 0.000 1.237 67 I HN 0.372 nan 8.210 nan 0.000 0.421 68 S N 3.322 119.058 115.700 0.061 0.000 2.730 68 S HA 0.376 4.847 4.470 0.000 0.000 0.284 68 S C 0.705 175.335 174.600 0.050 0.000 1.153 68 S CA -0.577 57.651 58.200 0.047 0.000 0.995 68 S CB 2.057 65.290 63.200 0.054 0.000 1.058 68 S HN 0.738 nan 8.310 nan 0.000 0.552 69 E N 0.677 120.896 120.200 0.032 0.000 2.106 69 E HA -0.182 4.168 4.350 0.000 0.000 0.192 69 E C 1.263 177.890 176.600 0.045 0.000 0.984 69 E CA 1.384 57.800 56.400 0.026 0.000 0.806 69 E CB -0.218 29.487 29.700 0.008 0.000 0.750 69 E HN 0.865 nan 8.360 nan 0.000 0.458 70 D N 0.141 120.569 120.400 0.047 0.000 2.384 70 D HA -0.184 4.456 4.640 0.000 0.000 0.222 70 D C 0.988 177.335 176.300 0.079 0.000 0.976 70 D CA 0.749 54.779 54.000 0.050 0.000 0.915 70 D CB -0.128 40.695 40.800 0.038 0.000 0.896 70 D HN 0.327 nan 8.370 nan 0.000 0.523 71 E N -0.088 120.183 120.200 0.119 0.000 2.340 71 E HA 0.147 4.497 4.350 0.000 0.000 0.194 71 E C 0.533 177.277 176.600 0.240 0.000 0.996 71 E CA -0.159 56.352 56.400 0.185 0.000 0.869 71 E CB 0.547 30.431 29.700 0.307 0.000 0.835 71 E HN 0.349 nan 8.360 nan 0.000 0.493 72 I N 1.477 122.164 120.570 0.194 0.000 2.496 72 I HA 0.095 4.265 4.170 0.000 0.000 0.285 72 I C -0.419 175.798 176.117 0.166 0.000 1.080 72 I CA -0.113 61.295 61.300 0.181 0.000 1.404 72 I CB 0.324 38.376 38.000 0.087 0.000 1.403 72 I HN -0.106 nan 8.210 nan 0.000 0.539 73 F N 6.443 126.397 119.950 0.008 0.000 2.547 73 F HA 0.617 5.145 4.527 0.000 0.000 0.316 73 F C -0.024 175.751 175.800 -0.042 0.000 1.121 73 F CA -0.215 57.741 58.000 -0.073 0.000 0.911 73 F CB 1.667 40.570 39.000 -0.161 0.000 1.179 73 F HN 0.560 nan 8.300 nan 0.000 0.443 74 T N 0.781 114.867 114.554 -0.781 0.000 2.858 74 T HA 0.330 4.680 4.350 0.000 0.000 0.285 74 T C 0.721 175.140 174.700 -0.468 0.000 1.052 74 T CA -0.246 61.636 62.100 -0.365 0.000 1.009 74 T CB 1.409 70.184 68.868 -0.155 0.000 1.241 74 T HN 0.472 nan 8.240 nan 0.000 0.542 75 S N -0.065 115.672 115.700 0.062 0.000 2.374 75 S HA -0.079 4.392 4.470 0.000 0.000 0.227 75 S C 1.954 176.540 174.600 -0.023 0.000 1.037 75 S CA 1.580 59.857 58.200 0.129 0.000 1.024 75 S CB -0.860 62.433 63.200 0.155 0.000 0.861 75 S HN 0.579 nan 8.310 nan 0.000 0.456 76 L N 0.750 121.931 121.223 -0.071 0.000 2.093 76 L HA -0.109 4.231 4.340 0.000 0.000 0.208 76 L C 2.583 179.316 176.870 -0.229 0.000 1.085 76 L CA 1.227 56.040 54.840 -0.046 0.000 0.755 76 L CB -1.172 40.864 42.059 -0.039 0.000 0.904 76 L HN 0.333 nan 8.230 nan 0.000 0.435 77 T N -0.085 114.204 114.554 -0.441 0.000 2.777 77 T HA -0.110 4.241 4.350 0.000 0.000 0.266 77 T C 2.106 176.627 174.700 -0.298 0.000 1.040 77 T CA 1.113 62.931 62.100 -0.471 0.000 1.141 77 T CB -0.263 68.200 68.868 -0.675 0.000 0.868 77 T HN 0.415 nan 8.240 nan 0.000 0.444 78 A N 1.898 124.507 122.820 -0.351 0.000 1.892 78 A HA 0.032 4.352 4.320 0.000 0.000 0.218 78 A C 2.706 180.317 177.584 0.045 0.000 1.188 78 A CA 2.099 54.138 52.037 0.003 0.000 0.631 78 A CB -1.320 17.727 19.000 0.078 0.000 0.822 78 A HN 0.529 nan 8.150 nan 0.000 0.447 79 A N -0.614 122.239 122.820 0.055 0.000 1.908 79 A HA -0.207 4.113 4.320 0.000 0.000 0.218 79 A C 2.265 179.951 177.584 0.169 0.000 1.181 79 A CA 1.927 54.046 52.037 0.137 0.000 0.627 79 A CB -0.533 18.600 19.000 0.223 0.000 0.818 79 A HN 0.568 nan 8.150 nan 0.000 0.445 80 R N -0.393 120.162 120.500 0.092 0.000 2.091 80 R HA -0.181 4.160 4.340 0.000 0.000 0.238 80 R C 1.906 178.227 176.300 0.036 0.000 1.136 80 R CA 1.809 57.933 56.100 0.040 0.000 0.959 80 R CB -0.309 29.854 30.300 -0.229 0.000 0.856 80 R HN 0.556 nan 8.270 nan 0.000 0.437 81 N N 0.742 119.455 118.700 0.021 0.000 2.043 81 N HA -0.201 4.539 4.740 0.000 0.000 0.193 81 N C 1.582 177.120 175.510 0.047 0.000 1.037 81 N CA 1.100 54.173 53.050 0.038 0.000 0.851 81 N CB -0.461 38.064 38.487 0.064 0.000 1.027 81 N HN 0.132 nan 8.380 nan 0.000 0.422 82 L N 1.127 122.386 121.223 0.060 0.000 2.012 82 L HA -0.038 4.302 4.340 0.000 0.000 0.210 82 L C 1.918 178.819 176.870 0.052 0.000 1.073 82 L CA 1.252 56.125 54.840 0.056 0.000 0.748 82 L CB -0.668 41.429 42.059 0.063 0.000 0.891 82 L HN 0.155 nan 8.230 nan 0.000 0.431 83 I N -0.440 120.172 120.570 0.069 0.000 2.145 83 I HA -0.373 3.798 4.170 0.000 0.000 0.244 83 I C 2.414 178.559 176.117 0.047 0.000 1.075 83 I CA 1.886 63.225 61.300 0.065 0.000 1.332 83 I CB -0.346 37.719 38.000 0.108 0.000 1.033 83 I HN 0.375 nan 8.210 nan 0.000 0.410 84 E N -0.051 120.176 120.200 0.045 0.000 2.106 84 E HA -0.245 4.105 4.350 0.000 0.000 0.192 84 E C 2.243 178.857 176.600 0.023 0.000 0.984 84 E CA 0.914 57.332 56.400 0.030 0.000 0.806 84 E CB -0.073 29.641 29.700 0.023 0.000 0.750 84 E HN 0.543 nan 8.360 nan 0.000 0.458 85 Q N 0.508 120.323 119.800 0.025 0.000 2.084 85 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 85 Q C 1.816 177.827 176.000 0.018 0.000 0.978 85 Q CA 1.039 56.854 55.803 0.020 0.000 0.844 85 Q CB 0.142 28.893 28.738 0.023 0.000 0.898 85 Q HN -0.021 nan 8.270 nan 0.000 0.426 86 K N 0.558 120.970 120.400 0.021 0.000 2.432 86 K HA -0.022 4.298 4.320 0.000 0.000 0.196 86 K C -0.029 176.578 176.600 0.013 0.000 1.038 86 K CA 0.389 56.686 56.287 0.016 0.000 0.986 86 K CB 0.216 32.727 32.500 0.017 0.000 0.782 86 K HN 0.318 nan 8.250 nan 0.000 0.485 87 Q N 0.415 120.224 119.800 0.015 0.000 2.439 87 Q HA -0.157 4.183 4.340 0.000 0.000 0.325 87 Q C -0.136 175.870 176.000 0.009 0.000 1.372 87 Q CA 0.353 56.163 55.803 0.012 0.000 0.909 87 Q CB -2.174 26.569 28.738 0.008 0.000 1.167 87 Q HN 0.216 nan 8.270 nan 0.000 0.418 88 V N -2.910 117.010 119.914 0.011 0.000 2.975 88 V HA 0.639 4.759 4.120 0.000 0.000 0.318 88 V C 0.318 176.413 176.094 0.002 0.000 1.077 88 V CA -1.130 61.172 62.300 0.003 0.000 1.000 88 V CB 2.085 33.908 31.823 0.000 0.000 1.066 88 V HN 0.292 nan 8.190 nan 0.000 0.452 89 R N 2.857 123.353 120.500 -0.008 0.000 2.233 89 R HA 0.451 4.792 4.340 0.000 0.000 0.334 89 R C -2.570 173.713 176.300 -0.029 0.000 1.037 89 R CA -1.571 54.521 56.100 -0.013 0.000 0.920 89 R CB 1.346 31.637 30.300 -0.014 0.000 1.137 89 R HN 0.634 nan 8.270 nan 0.000 0.492 93 L N 4.106 125.182 121.223 -0.246 0.000 2.423 93 L HA 0.428 4.768 4.340 0.000 0.000 0.249 93 L C -0.319 176.457 176.870 -0.156 0.000 1.276 93 L CA 0.779 55.501 54.840 -0.197 0.000 1.199 93 L CB -0.124 41.948 42.059 0.022 0.000 1.407 93 L HN 0.372 nan 8.230 nan 0.000 0.410 94 L N -0.322 120.788 121.223 -0.188 0.000 2.370 94 L HA 0.433 4.773 4.340 0.000 0.000 0.266 94 L C 0.134 176.989 176.870 -0.025 0.000 1.002 94 L CA -1.077 53.681 54.840 -0.137 0.000 0.818 94 L CB 2.087 44.035 42.059 -0.186 0.000 1.325 94 L HN 0.127 nan 8.230 nan 0.000 0.418 95 D N 1.225 121.576 120.400 -0.082 0.000 2.571 95 D HA -0.121 4.519 4.640 0.000 0.000 0.231 95 D C 0.475 176.772 176.300 -0.005 0.000 1.133 95 D CA 0.343 54.304 54.000 -0.065 0.000 0.862 95 D CB 1.115 41.860 40.800 -0.091 0.000 1.179 95 D HN 0.506 nan 8.370 nan 0.000 0.474 96 D N 3.291 123.696 120.400 0.007 0.000 2.228 96 D HA -0.158 4.482 4.640 0.000 0.000 0.203 96 D C 1.888 178.199 176.300 0.018 0.000 0.988 96 D CA 0.911 54.926 54.000 0.025 0.000 0.864 96 D CB 0.119 40.925 40.800 0.010 0.000 0.928 96 D HN 0.469 nan 8.370 nan 0.000 0.469 97 R N 0.282 120.784 120.500 0.004 0.000 2.115 97 R HA 0.041 4.382 4.340 0.000 0.000 0.230 97 R C 2.121 178.438 176.300 0.030 0.000 1.111 97 R CA 1.036 57.142 56.100 0.010 0.000 0.976 97 R CB -0.093 30.205 30.300 -0.004 0.000 0.870 97 R HN 0.057 nan 8.270 nan 0.000 0.445 98 A N 0.772 123.620 122.820 0.046 0.000 2.168 98 A HA -0.018 4.302 4.320 0.000 0.000 0.215 98 A C 1.964 179.669 177.584 0.202 0.000 1.152 98 A CA 0.698 52.800 52.037 0.109 0.000 0.716 98 A CB -0.287 18.787 19.000 0.123 0.000 0.794 98 A HN 0.177 nan 8.150 nan 0.000 0.465 99 L N -0.611 120.700 121.223 0.147 0.000 2.141 99 L HA -0.074 4.266 4.340 0.000 0.000 0.209 99 L C -0.620 176.353 176.870 0.172 0.000 1.094 99 L CA 0.818 55.773 54.840 0.192 0.000 0.763 99 L CB -1.311 40.798 42.059 0.085 0.000 0.908 99 L HN 0.201 nan 8.230 nan 0.000 0.437 100 P HA -0.205 nan 4.420 nan 0.000 0.218 100 P C 1.085 178.372 177.300 -0.021 0.000 1.146 100 P CA 1.213 64.331 63.100 0.030 0.000 0.820 100 P CB -0.019 31.686 31.700 0.008 0.000 0.778 101 E N -2.071 118.097 120.200 -0.053 0.000 2.478 101 E HA -0.017 4.333 4.350 0.000 0.000 0.198 101 E C 0.667 176.894 176.600 -0.621 0.000 1.046 101 E CA 0.770 56.976 56.400 -0.323 0.000 0.870 101 E CB -0.306 29.144 29.700 -0.416 0.000 0.818 101 E HN 0.437 nan 8.360 nan 0.000 0.527 102 F N 0.520 120.451 119.950 -0.032 0.000 2.735 102 F HA 0.071 4.598 4.527 0.000 0.000 0.308 102 F C 0.595 176.382 175.800 -0.023 0.000 1.112 102 F CA -0.484 57.499 58.000 -0.029 0.000 1.235 102 F CB 0.262 39.242 39.000 -0.033 0.000 1.027 102 F HN -0.259 nan 8.300 nan 0.000 0.528 103 T N -1.593 112.997 114.554 0.059 0.000 2.928 103 T HA 0.383 4.734 4.350 0.000 0.000 0.305 103 T C 1.430 176.148 174.700 0.030 0.000 1.035 103 T CA 0.488 62.613 62.100 0.043 0.000 1.145 103 T CB 1.170 70.046 68.868 0.013 0.000 0.963 103 T HN 0.657 nan 8.240 nan 0.000 0.545 104 G N 1.499 110.319 108.800 0.033 0.000 2.179 104 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 104 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 104 G C 0.119 175.041 174.900 0.037 0.000 0.977 104 G CA -0.082 45.034 45.100 0.025 0.000 0.641 104 G HN 1.033 nan 8.290 nan 0.000 0.533 105 V N 1.713 121.667 119.914 0.066 0.000 2.530 105 V HA 0.345 4.465 4.120 0.000 0.000 0.282 105 V C 0.847 176.968 176.094 0.046 0.000 1.048 105 V CA -0.127 62.219 62.300 0.076 0.000 0.997 105 V CB 1.510 33.427 31.823 0.155 0.000 0.987 105 V HN 0.462 nan 8.190 nan 0.000 0.477 106 Q N 2.367 122.184 119.800 0.028 0.000 2.304 106 Q HA 0.278 4.618 4.340 0.000 0.000 0.260 106 Q C 0.829 176.828 176.000 -0.002 0.000 0.965 106 Q CA 0.300 56.110 55.803 0.011 0.000 0.898 106 Q CB 1.013 29.755 28.738 0.007 0.000 1.196 106 Q HN 0.973 nan 8.270 nan 0.000 0.402 107 T N -1.877 112.670 114.554 -0.012 0.000 3.004 107 T HA 0.069 4.419 4.350 0.000 0.000 0.266 107 T C 0.445 175.127 174.700 -0.031 0.000 0.986 107 T CA -0.344 61.737 62.100 -0.032 0.000 0.902 107 T CB 0.425 69.263 68.868 -0.049 0.000 1.118 107 T HN 0.452 nan 8.240 nan 0.000 0.522 108 Q N 1.611 121.399 119.800 -0.020 0.000 2.373 108 Q HA 0.166 4.506 4.340 0.000 0.000 0.255 108 Q C -0.387 175.602 176.000 -0.018 0.000 0.980 108 Q CA 0.113 55.906 55.803 -0.018 0.000 0.882 108 Q CB 0.362 29.093 28.738 -0.011 0.000 1.249 108 Q HN 0.320 nan 8.270 nan 0.000 0.438 109 D N 1.960 122.349 120.400 -0.019 0.000 2.735 109 D HA -0.125 4.515 4.640 0.000 0.000 0.235 109 D C -2.320 173.966 176.300 -0.024 0.000 1.175 109 D CA 0.054 54.042 54.000 -0.020 0.000 0.683 109 D CB -0.174 40.617 40.800 -0.015 0.000 1.008 109 D HN 0.287 nan 8.370 nan 0.000 0.416 110 P HA 0.158 nan 4.420 nan 0.000 0.269 110 P C 0.233 177.512 177.300 -0.035 0.000 1.215 110 P CA 0.019 63.097 63.100 -0.036 0.000 0.780 110 P CB 0.492 32.163 31.700 -0.048 0.000 0.898 111 N N -0.461 118.218 118.700 -0.033 0.000 2.381 111 N HA 0.457 5.197 4.740 0.000 0.000 0.257 111 N C -0.968 174.524 175.510 -0.030 0.000 1.409 111 N CA -0.612 52.419 53.050 -0.032 0.000 0.836 111 N CB 0.393 38.865 38.487 -0.025 0.000 1.384 111 N HN 0.475 nan 8.380 nan 0.000 0.490 112 A N -0.691 122.108 122.820 -0.035 0.000 2.608 112 A HA 0.700 5.020 4.320 0.000 0.000 0.292 112 A C -1.891 175.666 177.584 -0.045 0.000 1.066 112 A CA -0.610 51.408 52.037 -0.033 0.000 0.676 112 A CB 1.442 20.428 19.000 -0.023 0.000 1.277 112 A HN 0.026 nan 8.150 nan 0.000 0.413 113 V N 1.455 121.345 119.914 -0.040 0.000 2.443 113 V HA 0.514 4.634 4.120 0.000 0.000 0.293 113 V C -0.665 175.400 176.094 -0.048 0.000 1.021 113 V CA -0.484 61.788 62.300 -0.047 0.000 0.848 113 V CB 1.462 33.268 31.823 -0.028 0.000 0.998 113 V HN 0.741 nan 8.190 nan 0.000 0.424 114 V N 6.710 126.574 119.914 -0.083 0.000 2.417 114 V HA 0.557 4.677 4.120 0.000 0.000 0.291 114 V C -0.311 175.734 176.094 -0.081 0.000 1.024 114 V CA -0.526 61.721 62.300 -0.090 0.000 0.861 114 V CB 1.862 33.586 31.823 -0.165 0.000 0.985 114 V HN 0.766 nan 8.190 nan 0.000 0.436 115 I N 4.204 124.758 120.570 -0.028 0.000 2.447 115 I HA 0.837 5.007 4.170 0.000 0.000 0.287 115 I C 0.354 176.484 176.117 0.022 0.000 1.023 115 I CA 0.113 61.434 61.300 0.035 0.000 1.083 115 I CB 1.323 39.377 38.000 0.090 0.000 1.245 115 I HN 0.682 nan 8.210 nan 0.000 0.434 116 G N 6.036 114.835 108.800 -0.002 0.000 3.122 116 G HA2 0.408 4.369 3.960 0.000 0.000 0.180 116 G HA3 0.408 4.369 3.960 0.000 0.000 0.180 116 G C -1.294 173.564 174.900 -0.071 0.000 1.279 116 G CA -0.794 44.262 45.100 -0.074 0.000 0.987 116 G HN 0.477 nan 8.290 nan 0.000 0.589 117 L N 1.295 122.403 121.223 -0.191 0.000 2.295 117 L HA 0.680 5.020 4.340 0.000 0.000 0.288 117 L C 0.366 176.922 176.870 -0.523 0.000 1.079 117 L CA -0.559 54.105 54.840 -0.293 0.000 0.830 117 L CB 0.377 42.301 42.059 -0.225 0.000 1.200 117 L HN 0.538 nan 8.230 nan 0.000 0.438 118 A N 6.631 128.760 122.820 -1.151 0.000 3.159 118 A HA 0.556 4.876 4.320 0.000 0.000 0.330 118 A C -1.951 174.968 177.584 -1.109 0.000 1.032 118 A CA -0.867 50.617 52.037 -0.922 0.000 0.841 118 A CB 0.164 18.812 19.000 -0.586 0.000 1.093 118 A HN 0.623 nan 8.150 nan 0.000 0.478 119 P HA -0.210 nan 4.420 nan 0.000 0.217 119 P C 1.136 178.305 177.300 -0.218 0.000 1.151 119 P CA 1.340 64.243 63.100 -0.329 0.000 0.849 119 P CB 0.343 31.971 31.700 -0.120 0.000 0.787 120 E N -1.828 118.195 120.200 -0.294 0.000 2.478 120 E HA -0.131 4.220 4.350 0.000 0.000 0.198 120 E C 1.057 177.534 176.600 -0.205 0.000 1.046 120 E CA 0.936 57.181 56.400 -0.259 0.000 0.870 120 E CB -0.549 28.933 29.700 -0.362 0.000 0.818 120 E HN 0.594 nan 8.360 nan 0.000 0.527 121 H N -1.676 117.350 119.070 -0.073 0.000 2.652 121 H HA 0.218 4.775 4.556 0.000 0.000 0.274 121 H C 0.246 175.578 175.328 0.007 0.000 1.021 121 H CA -0.261 55.756 56.048 -0.053 0.000 1.187 121 H CB 0.340 30.021 29.762 -0.134 0.000 1.505 121 H HN 0.012 nan 8.280 nan 0.000 0.530 122 F N 3.517 123.375 119.950 -0.153 0.000 2.752 122 F HA 0.114 4.641 4.527 0.000 0.000 0.332 122 F C 0.320 176.066 175.800 -0.090 0.000 1.188 122 F CA -0.646 57.126 58.000 -0.380 0.000 1.296 122 F CB -0.118 38.334 39.000 -0.914 0.000 1.526 122 F HN 0.365 nan 8.300 nan 0.000 0.576 123 H N -2.303 116.852 119.070 0.141 0.000 2.747 123 H HA 0.098 4.654 4.556 0.000 0.000 0.371 123 H C 0.327 175.747 175.328 0.153 0.000 1.161 123 H CA -0.899 55.241 56.048 0.153 0.000 1.167 123 H CB 0.815 30.652 29.762 0.126 0.000 1.732 123 H HN 0.221 nan 8.280 nan 0.000 0.544 124 Y N 1.650 122.066 120.300 0.193 0.000 1.997 124 Y HA -0.418 4.132 4.550 0.000 0.000 0.265 124 Y C 2.949 178.898 175.900 0.081 0.000 1.193 124 Y CA 3.131 61.297 58.100 0.110 0.000 1.106 124 Y CB -0.109 38.415 38.460 0.106 0.000 0.940 124 Y HN 0.820 nan 8.280 nan 0.000 0.494 125 Q N -0.569 119.403 119.800 0.287 0.000 2.077 125 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 125 Q C 2.177 178.166 176.000 -0.018 0.000 0.989 125 Q CA 2.219 58.134 55.803 0.186 0.000 0.853 125 Q CB -0.503 28.425 28.738 0.316 0.000 0.907 125 Q HN 0.558 nan 8.270 nan 0.000 0.418 126 L N 0.549 121.674 121.223 -0.163 0.000 2.131 126 L HA -0.013 4.328 4.340 0.000 0.000 0.206 126 L C 2.236 179.006 176.870 -0.166 0.000 1.087 126 L CA 1.190 55.910 54.840 -0.200 0.000 0.767 126 L CB -0.520 41.314 42.059 -0.374 0.000 0.917 126 L HN 0.285 nan 8.230 nan 0.000 0.441 127 L N -0.331 120.773 121.223 -0.199 0.000 2.079 127 L HA -0.252 4.088 4.340 0.000 0.000 0.210 127 L C 2.269 179.052 176.870 -0.145 0.000 1.081 127 L CA 1.688 56.434 54.840 -0.157 0.000 0.752 127 L CB -0.613 41.352 42.059 -0.158 0.000 0.896 127 L HN 0.414 nan 8.230 nan 0.000 0.433 128 N N -0.414 118.138 118.700 -0.246 0.000 2.216 128 N HA -0.183 4.557 4.740 0.000 0.000 0.183 128 N C 1.887 177.428 175.510 0.052 0.000 1.017 128 N CA 1.057 54.021 53.050 -0.142 0.000 0.861 128 N CB 0.075 38.355 38.487 -0.344 0.000 0.986 128 N HN 0.262 nan 8.380 nan 0.000 0.428 129 Q N -0.305 119.488 119.800 -0.011 0.000 2.061 129 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 129 Q C 2.084 178.079 176.000 -0.009 0.000 0.984 129 Q CA 1.834 57.634 55.803 -0.005 0.000 0.846 129 Q CB -0.279 28.447 28.738 -0.020 0.000 0.902 129 Q HN 0.521 nan 8.270 nan 0.000 0.421 130 A N 0.693 123.508 122.820 -0.008 0.000 1.883 130 A HA -0.231 4.089 4.320 0.000 0.000 0.217 130 A C 1.879 179.490 177.584 0.046 0.000 1.186 130 A CA 1.463 53.499 52.037 -0.002 0.000 0.624 130 A CB -1.007 17.988 19.000 -0.008 0.000 0.822 130 A HN 0.505 nan 8.150 nan 0.000 0.444 131 F N 1.110 121.009 119.950 -0.085 0.000 2.087 131 F HA -0.268 4.259 4.527 0.000 0.000 0.299 131 F C 2.278 178.045 175.800 -0.055 0.000 1.100 131 F CA 2.261 60.218 58.000 -0.071 0.000 1.226 131 F CB -0.483 38.461 39.000 -0.093 0.000 0.983 131 F HN 0.178 nan 8.300 nan 0.000 0.479 132 R N 0.010 120.347 120.500 -0.272 0.000 2.189 132 R HA -0.074 4.266 4.340 0.000 0.000 0.223 132 R C 2.316 178.480 176.300 -0.227 0.000 1.092 132 R CA 1.305 57.187 56.100 -0.364 0.000 0.989 132 R CB -0.412 29.779 30.300 -0.181 0.000 0.876 132 R HN 0.397 nan 8.270 nan 0.000 0.457 133 L N 0.363 121.504 121.223 -0.137 0.000 2.072 133 L HA -0.134 4.206 4.340 0.000 0.000 0.205 133 L C 2.198 179.004 176.870 -0.107 0.000 1.079 133 L CA 1.099 55.880 54.840 -0.099 0.000 0.752 133 L CB -0.347 41.673 42.059 -0.064 0.000 0.906 133 L HN 0.200 nan 8.230 nan 0.000 0.436 134 L N -0.486 120.673 121.223 -0.107 0.000 2.141 134 L HA -0.212 4.128 4.340 0.000 0.000 0.209 134 L C 2.469 179.263 176.870 -0.126 0.000 1.094 134 L CA 1.001 55.791 54.840 -0.082 0.000 0.763 134 L CB -0.485 41.562 42.059 -0.020 0.000 0.908 134 L HN 0.284 nan 8.230 nan 0.000 0.437 135 L N -0.381 120.698 121.223 -0.240 0.000 2.131 135 L HA -0.203 4.137 4.340 0.000 0.000 0.210 135 L C 1.897 178.674 176.870 -0.155 0.000 1.092 135 L CA 0.971 55.665 54.840 -0.243 0.000 0.759 135 L CB -0.473 41.342 42.059 -0.407 0.000 0.903 135 L HN 0.221 nan 8.230 nan 0.000 0.435 136 D N -0.357 119.958 120.400 -0.141 0.000 2.363 136 D HA 0.026 4.666 4.640 0.000 0.000 0.220 136 D C 1.474 177.733 176.300 -0.068 0.000 0.994 136 D CA 0.991 54.934 54.000 -0.096 0.000 0.890 136 D CB 0.276 41.022 40.800 -0.091 0.000 0.906 136 D HN 0.342 nan 8.370 nan 0.000 0.530 137 G N -0.921 107.840 108.800 -0.066 0.000 2.184 137 G HA2 -0.146 3.814 3.960 0.000 0.000 0.206 137 G HA3 -0.146 3.814 3.960 0.000 0.000 0.206 137 G C 0.491 175.369 174.900 -0.036 0.000 0.995 137 G CA 0.064 45.137 45.100 -0.045 0.000 0.651 137 G HN 0.577 nan 8.290 nan 0.000 0.511 138 A N 1.453 124.247 122.820 -0.043 0.000 2.540 138 A HA 0.557 4.877 4.320 0.000 0.000 0.239 138 A C -1.039 176.532 177.584 -0.022 0.000 1.061 138 A CA 0.065 52.082 52.037 -0.033 0.000 0.758 138 A CB 0.032 19.009 19.000 -0.040 0.000 0.991 138 A HN 0.305 nan 8.150 nan 0.000 0.502 139 P HA 0.251 nan 4.420 nan 0.000 0.275 139 P C -0.816 176.482 177.300 -0.004 0.000 1.227 139 P CA -0.305 62.793 63.100 -0.004 0.000 0.781 139 P CB 0.794 32.494 31.700 0.001 0.000 0.906 140 L N 4.554 125.779 121.223 0.004 0.000 2.264 140 L HA 0.432 4.773 4.340 0.000 0.000 0.289 140 L C -0.593 176.285 176.870 0.013 0.000 1.044 140 L CA -0.374 54.470 54.840 0.007 0.000 0.807 140 L CB 0.083 42.151 42.059 0.015 0.000 1.192 140 L HN 0.229 nan 8.230 nan 0.000 0.425 141 I N 5.495 126.070 120.570 0.009 0.000 2.355 141 I HA 0.582 4.753 4.170 0.000 0.000 0.288 141 I C -0.060 176.067 176.117 0.017 0.000 0.999 141 I CA -0.265 61.046 61.300 0.019 0.000 1.163 141 I CB 1.663 39.675 38.000 0.020 0.000 1.316 141 I HN 0.764 nan 8.210 nan 0.000 0.454 142 A N 6.540 129.377 122.820 0.028 0.000 2.292 142 A HA 0.550 4.870 4.320 0.000 0.000 0.319 142 A C 1.117 178.716 177.584 0.025 0.000 1.206 142 A CA -0.532 51.516 52.037 0.019 0.000 0.835 142 A CB 0.577 19.592 19.000 0.024 0.000 1.164 142 A HN 0.639 nan 8.150 nan 0.000 0.505 143 I N 1.431 121.997 120.570 -0.008 0.000 2.127 143 I HA -0.110 4.060 4.170 0.000 0.000 0.241 143 I C 1.178 177.338 176.117 0.072 0.000 1.075 143 I CA 2.088 63.399 61.300 0.018 0.000 1.334 143 I CB -1.862 36.130 38.000 -0.013 0.000 1.040 143 I HN 0.944 nan 8.210 nan 0.000 0.405 144 H N -2.111 116.978 119.070 0.032 0.000 2.918 144 H HA 0.499 5.055 4.556 0.000 0.000 0.303 144 H C -0.447 174.901 175.328 0.033 0.000 1.380 144 H CA -0.934 55.124 56.048 0.017 0.000 1.134 144 H CB 0.903 30.654 29.762 -0.019 0.000 1.842 144 H HN -0.194 nan 8.280 nan 0.000 0.533 145 K N 0.284 120.796 120.400 0.187 0.000 2.861 145 K HA 0.540 4.860 4.320 0.000 0.000 0.210 145 K C -0.434 176.247 176.600 0.135 0.000 1.112 145 K CA -0.181 56.173 56.287 0.112 0.000 1.076 145 K CB 1.035 33.574 32.500 0.066 0.000 0.853 145 K HN 0.643 nan 8.250 nan 0.000 0.463 146 A N 1.071 124.051 122.820 0.266 0.000 2.520 146 A HA 0.064 4.384 4.320 0.000 0.000 0.245 146 A C 1.024 178.653 177.584 0.075 0.000 1.072 146 A CA 0.003 52.117 52.037 0.128 0.000 0.761 146 A CB 0.324 19.424 19.000 0.166 0.000 1.004 146 A HN 0.458 nan 8.150 nan 0.000 0.499 147 R N 0.641 121.107 120.500 -0.056 0.000 2.073 147 R HA -0.035 4.305 4.340 0.000 0.000 0.234 147 R C -0.144 176.249 176.300 0.155 0.000 1.134 147 R CA 1.894 57.990 56.100 -0.006 0.000 0.952 147 R CB -0.264 29.993 30.300 -0.073 0.000 0.850 147 R HN 0.909 nan 8.270 nan 0.000 0.433 148 Y N -2.740 117.657 120.300 0.162 0.000 2.670 148 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 148 Y C -0.889 175.184 175.900 0.288 0.000 1.185 148 Y CA -2.422 55.800 58.100 0.204 0.000 1.053 148 Y CB 0.705 39.223 38.460 0.097 0.000 1.298 148 Y HN 0.038 nan 8.280 nan 0.000 0.459 149 Y N -0.598 119.902 120.300 0.335 0.000 2.638 149 Y HA 0.745 5.295 4.550 0.000 0.000 0.339 149 Y C -1.241 174.788 175.900 0.215 0.000 1.084 149 Y CA -1.830 56.413 58.100 0.238 0.000 1.068 149 Y CB 1.920 40.470 38.460 0.150 0.000 1.294 149 Y HN 0.740 nan 8.280 nan 0.000 0.480 150 K N 2.774 123.192 120.400 0.029 0.000 2.227 150 K HA 0.444 4.764 4.320 0.000 0.000 0.280 150 K C -0.618 175.874 176.600 -0.181 0.000 1.041 150 K CA -0.563 55.661 56.287 -0.105 0.000 0.905 150 K CB 0.759 33.270 32.500 0.017 0.000 1.068 150 K HN 0.933 nan 8.250 nan 0.000 0.470 151 R N 2.322 122.662 120.500 -0.267 0.000 3.029 151 R HA 0.359 4.699 4.340 0.000 0.000 0.239 151 R C 0.326 176.587 176.300 -0.064 0.000 1.351 151 R CA -1.004 55.014 56.100 -0.136 0.000 1.052 151 R CB 0.360 30.549 30.300 -0.185 0.000 1.354 151 R HN 0.367 nan 8.270 nan 0.000 0.499 152 K N -0.103 120.285 120.400 -0.021 0.000 2.211 152 K HA -0.147 4.173 4.320 0.000 0.000 0.204 152 K C 0.395 176.980 176.600 -0.025 0.000 1.047 152 K CA 2.076 58.356 56.287 -0.010 0.000 0.935 152 K CB -0.097 32.407 32.500 0.005 0.000 0.728 152 K HN 0.619 nan 8.250 nan 0.000 0.452 153 D N -1.175 119.201 120.400 -0.040 0.000 2.388 153 D HA 0.154 4.794 4.640 0.000 0.000 0.221 153 D C 0.595 176.858 176.300 -0.061 0.000 1.133 153 D CA 0.179 54.154 54.000 -0.042 0.000 0.831 153 D CB 0.438 41.218 40.800 -0.032 0.000 0.962 153 D HN 0.199 nan 8.370 nan 0.000 0.502 154 G N -0.071 108.680 108.800 -0.082 0.000 2.384 154 G HA2 -0.067 3.893 3.960 0.000 0.000 0.668 154 G HA3 -0.067 3.893 3.960 0.000 0.000 0.668 154 G C -0.961 173.847 174.900 -0.154 0.000 1.280 154 G CA -0.735 44.304 45.100 -0.101 0.000 0.992 154 G HN 0.233 nan 8.290 nan 0.000 0.512 155 L N 0.462 121.584 121.223 -0.168 0.000 2.490 155 L HA 0.447 4.787 4.340 0.000 0.000 0.274 155 L C 1.057 177.819 176.870 -0.180 0.000 1.201 155 L CA 0.592 55.308 54.840 -0.207 0.000 0.869 155 L CB 0.416 42.268 42.059 -0.345 0.000 1.123 155 L HN 1.274 nan 8.230 nan 0.000 0.484 156 A N 4.116 126.822 122.820 -0.191 0.000 2.498 156 A HA 0.671 4.991 4.320 0.000 0.000 0.298 156 A C -0.632 177.059 177.584 0.178 0.000 1.075 156 A CA -0.776 51.217 52.037 -0.073 0.000 0.714 156 A CB 1.111 20.007 19.000 -0.172 0.000 1.299 156 A HN 0.598 nan 8.150 nan 0.000 0.407 157 L N 2.000 123.386 121.223 0.272 0.000 2.540 157 L HA 0.272 4.613 4.340 0.000 0.000 0.276 157 L C 1.311 178.500 176.870 0.533 0.000 1.212 157 L CA 0.342 55.411 54.840 0.382 0.000 0.893 157 L CB 0.161 42.472 42.059 0.419 0.000 1.138 157 L HN 0.933 nan 8.230 nan 0.000 0.491 158 G N 3.338 112.428 108.800 0.483 0.000 2.543 158 G HA2 0.359 4.319 3.960 0.000 0.000 0.267 158 G HA3 0.359 4.319 3.960 0.000 0.000 0.267 158 G C -1.799 173.367 174.900 0.443 0.000 1.406 158 G CA -0.531 44.827 45.100 0.430 0.000 1.048 158 G HN 0.509 nan 8.290 nan 0.000 0.548 159 P HA 0.008 nan 4.420 nan 0.000 0.224 159 P C 1.901 179.341 177.300 0.232 0.000 1.157 159 P CA 1.277 64.595 63.100 0.364 0.000 0.799 159 P CB -0.061 31.687 31.700 0.079 0.000 0.809 160 G N 1.853 110.738 108.800 0.143 0.000 2.513 160 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 160 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 160 G C -0.706 174.192 174.900 -0.004 0.000 1.160 160 G CA 1.159 46.299 45.100 0.067 0.000 0.767 160 G HN 0.277 nan 8.290 nan 0.000 0.571 161 P HA -0.074 nan 4.420 nan 0.000 0.216 161 P C 1.349 178.395 177.300 -0.423 0.000 1.150 161 P CA 0.923 63.858 63.100 -0.276 0.000 0.837 161 P CB -0.159 31.288 31.700 -0.422 0.000 0.786 162 F N -1.570 118.241 119.950 -0.231 0.000 2.293 162 F HA -0.092 4.436 4.527 0.000 0.000 0.297 162 F C 2.283 177.914 175.800 -0.282 0.000 1.089 162 F CA 0.742 58.498 58.000 -0.407 0.000 1.377 162 F CB -1.444 36.947 39.000 -1.016 0.000 1.051 162 F HN -0.280 nan 8.300 nan 0.000 0.511 163 V N -0.437 119.469 119.914 -0.014 0.000 2.295 163 V HA -0.283 3.838 4.120 0.000 0.000 0.246 163 V C 2.295 178.385 176.094 -0.006 0.000 1.049 163 V CA 2.445 64.744 62.300 -0.002 0.000 1.024 163 V CB -1.110 30.724 31.823 0.019 0.000 0.648 163 V HN 0.350 nan 8.190 nan 0.000 0.447 164 T N 0.428 114.967 114.554 -0.026 0.000 2.720 164 T HA -0.182 4.169 4.350 0.000 0.000 0.268 164 T C 2.076 176.777 174.700 0.001 0.000 1.037 164 T CA 1.629 63.720 62.100 -0.015 0.000 1.144 164 T CB -0.477 68.361 68.868 -0.050 0.000 0.864 164 T HN 0.573 nan 8.240 nan 0.000 0.444 165 A N 1.400 124.182 122.820 -0.064 0.000 1.883 165 A HA -0.058 4.263 4.320 0.000 0.000 0.217 165 A C 2.325 179.920 177.584 0.019 0.000 1.186 165 A CA 1.382 53.389 52.037 -0.051 0.000 0.624 165 A CB -0.945 17.978 19.000 -0.129 0.000 0.822 165 A HN 0.483 nan 8.150 nan 0.000 0.444 166 L N -0.942 120.284 121.223 0.005 0.000 2.083 166 L HA -0.211 4.129 4.340 0.000 0.000 0.209 166 L C 2.651 179.566 176.870 0.075 0.000 1.083 166 L CA 1.682 56.545 54.840 0.040 0.000 0.752 166 L CB -0.624 41.456 42.059 0.035 0.000 0.899 166 L HN 0.511 nan 8.230 nan 0.000 0.433 167 E N -0.823 119.417 120.200 0.067 0.000 2.072 167 E HA -0.261 4.090 4.350 0.000 0.000 0.191 167 E C 2.039 178.689 176.600 0.083 0.000 0.985 167 E CA 1.349 57.790 56.400 0.068 0.000 0.801 167 E CB -0.182 29.555 29.700 0.061 0.000 0.750 167 E HN 0.387 nan 8.360 nan 0.000 0.452 168 Y N 1.278 121.567 120.300 -0.018 0.000 2.145 168 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 168 Y C 2.229 178.121 175.900 -0.013 0.000 1.145 168 Y CA 1.528 59.614 58.100 -0.023 0.000 1.148 168 Y CB -0.451 37.980 38.460 -0.049 0.000 0.981 168 Y HN -0.007 nan 8.280 nan 0.000 0.507 169 A N -1.075 121.765 122.820 0.032 0.000 1.972 169 A HA -0.170 4.150 4.320 0.000 0.000 0.219 169 A C 2.075 179.703 177.584 0.073 0.000 1.169 169 A CA 2.350 54.359 52.037 -0.045 0.000 0.635 169 A CB -1.168 17.731 19.000 -0.168 0.000 0.810 169 A HN 0.586 nan 8.150 nan 0.000 0.446 170 T N -5.238 109.373 114.554 0.095 0.000 3.044 170 T HA 0.254 4.604 4.350 0.000 0.000 0.260 170 T C 0.269 174.976 174.700 0.012 0.000 1.019 170 T CA 0.691 62.855 62.100 0.107 0.000 0.921 170 T CB 0.048 68.988 68.868 0.120 0.000 1.053 170 T HN 0.294 nan 8.240 nan 0.000 0.533 171 D N 2.217 122.593 120.400 -0.040 0.000 2.697 171 D HA -0.140 4.500 4.640 0.000 0.000 0.238 171 D C 0.105 176.397 176.300 -0.013 0.000 1.152 171 D CA 1.388 55.358 54.000 -0.050 0.000 0.666 171 D CB -1.274 39.485 40.800 -0.069 0.000 1.037 171 D HN 0.847 nan 8.370 nan 0.000 0.423 172 T N -2.252 112.305 114.554 0.006 0.000 2.864 172 T HA 0.772 5.122 4.350 0.000 0.000 0.289 172 T C -0.283 174.430 174.700 0.022 0.000 1.082 172 T CA -1.118 60.990 62.100 0.012 0.000 1.009 172 T CB 1.953 70.830 68.868 0.014 0.000 1.234 172 T HN 0.108 nan 8.240 nan 0.000 0.526 173 K N 0.316 120.729 120.400 0.021 0.000 2.397 173 K HA 0.755 5.075 4.320 0.000 0.000 0.253 173 K C 0.010 176.626 176.600 0.027 0.000 0.932 173 K CA -0.748 55.555 56.287 0.027 0.000 0.795 173 K CB 2.183 34.699 32.500 0.026 0.000 1.159 173 K HN 0.895 nan 8.250 nan 0.000 0.424 177 V N 0.119 120.098 119.914 0.110 0.000 3.578 177 V HA 0.667 4.787 4.120 0.000 0.000 0.290 177 V C 0.861 177.082 176.094 0.212 0.000 1.376 177 V CA 0.924 63.312 62.300 0.145 0.000 1.083 177 V CB 0.377 32.278 31.823 0.130 0.000 0.911 177 V HN 0.980 nan 8.190 nan 0.000 0.433 178 G N 0.222 109.117 108.800 0.158 0.000 2.488 178 G HA2 0.446 4.406 3.960 0.000 0.000 0.318 178 G HA3 0.446 4.406 3.960 0.000 0.000 0.318 178 G C -0.398 174.421 174.900 -0.134 0.000 1.188 178 G CA -0.943 44.202 45.100 0.075 0.000 0.944 178 G HN 0.338 nan 8.290 nan 0.000 0.495 179 K N 0.881 120.918 120.400 -0.607 0.000 2.469 179 K HA 0.073 4.393 4.320 0.000 0.000 0.274 179 K C -1.623 174.875 176.600 -0.170 0.000 0.983 179 K CA -0.863 55.107 56.287 -0.528 0.000 0.974 179 K CB 1.081 33.154 32.500 -0.711 0.000 0.913 179 K HN 0.213 nan 8.250 nan 0.000 0.493 180 P HA 0.019 nan 4.420 nan 0.000 0.255 180 P C -0.598 176.873 177.300 0.285 0.000 1.301 180 P CA 0.431 63.646 63.100 0.191 0.000 0.817 180 P CB 0.313 32.088 31.700 0.125 0.000 1.259 181 E N 0.828 121.127 120.200 0.165 0.000 2.349 181 E HA 0.047 4.397 4.350 0.000 0.000 0.262 181 E C 1.327 178.093 176.600 0.276 0.000 1.088 181 E CA -0.261 56.249 56.400 0.184 0.000 0.899 181 E CB 0.981 30.755 29.700 0.123 0.000 1.044 181 E HN 0.263 nan 8.360 nan 0.000 0.420 182 K N -0.063 120.486 120.400 0.249 0.000 2.211 182 K HA -0.073 4.247 4.320 0.000 0.000 0.203 182 K C 1.477 178.231 176.600 0.256 0.000 1.050 182 K CA 1.387 57.849 56.287 0.291 0.000 0.945 182 K CB -0.179 32.427 32.500 0.176 0.000 0.732 182 K HN 0.167 nan 8.250 nan 0.000 0.451 183 T N 0.929 115.592 114.554 0.181 0.000 2.857 183 T HA -0.087 4.263 4.350 0.000 0.000 0.266 183 T C 1.232 176.006 174.700 0.122 0.000 1.048 183 T CA 0.997 63.178 62.100 0.135 0.000 1.139 183 T CB -0.357 68.582 68.868 0.120 0.000 0.874 183 T HN 0.293 nan 8.240 nan 0.000 0.455 184 F N 1.513 121.429 119.950 -0.056 0.000 2.065 184 F HA -0.173 4.354 4.527 0.000 0.000 0.298 184 F C 1.631 177.264 175.800 -0.278 0.000 1.112 184 F CA 1.487 59.390 58.000 -0.162 0.000 1.212 184 F CB -0.463 38.263 39.000 -0.456 0.000 0.975 184 F HN 0.120 nan 8.300 nan 0.000 0.476 185 F N 0.147 120.219 119.950 0.202 0.000 2.146 185 F HA -0.117 4.410 4.527 0.000 0.000 0.298 185 F C 2.189 177.911 175.800 -0.129 0.000 1.096 185 F CA 1.144 59.157 58.000 0.023 0.000 1.275 185 F CB -1.162 37.902 39.000 0.107 0.000 1.008 185 F HN -0.071 nan 8.300 nan 0.000 0.480 186 L N -0.421 120.845 121.223 0.071 0.000 2.093 186 L HA -0.132 4.208 4.340 0.000 0.000 0.208 186 L C 2.369 179.170 176.870 -0.116 0.000 1.085 186 L CA 1.019 55.856 54.840 -0.005 0.000 0.755 186 L CB -0.546 41.535 42.059 0.037 0.000 0.904 186 L HN 0.051 nan 8.230 nan 0.000 0.435 187 E N 0.296 120.398 120.200 -0.165 0.000 2.112 187 E HA -0.088 4.262 4.350 0.000 0.000 0.190 187 E C 2.340 178.518 176.600 -0.702 0.000 0.979 187 E CA 1.160 57.429 56.400 -0.219 0.000 0.814 187 E CB -0.166 29.576 29.700 0.069 0.000 0.762 187 E HN 0.423 nan 8.360 nan 0.000 0.460 188 A N 1.265 123.349 122.820 -1.226 0.000 1.902 188 A HA -0.102 4.218 4.320 0.000 0.000 0.217 188 A C 2.232 179.396 177.584 -0.701 0.000 1.181 188 A CA 0.961 52.005 52.037 -1.654 0.000 0.623 188 A CB -0.614 17.579 19.000 -1.345 0.000 0.818 188 A HN 0.190 nan 8.150 nan 0.000 0.443 189 L N -1.118 119.864 121.223 -0.401 0.000 2.610 189 L HA 0.020 4.360 4.340 0.000 0.000 0.232 189 L C 2.474 179.242 176.870 -0.170 0.000 1.149 189 L CA 0.409 55.120 54.840 -0.215 0.000 0.872 189 L CB -0.329 41.661 42.059 -0.116 0.000 0.992 189 L HN 0.458 nan 8.230 nan 0.000 0.447 190 R N 0.416 120.798 120.500 -0.196 0.000 2.081 190 R HA -0.172 4.168 4.340 0.000 0.000 0.235 190 R C 1.547 177.794 176.300 -0.088 0.000 1.131 190 R CA 1.580 57.610 56.100 -0.117 0.000 0.960 190 R CB 0.050 30.292 30.300 -0.097 0.000 0.856 190 R HN 0.241 nan 8.270 nan 0.000 0.436 191 D N -0.167 120.173 120.400 -0.100 0.000 2.310 191 D HA -0.054 4.586 4.640 0.000 0.000 0.212 191 D C 1.176 177.441 176.300 -0.058 0.000 0.965 191 D CA 1.094 55.056 54.000 -0.064 0.000 0.879 191 D CB 0.197 40.963 40.800 -0.056 0.000 0.921 191 D HN 0.387 nan 8.370 nan 0.000 0.510 192 A N 0.419 123.195 122.820 -0.073 0.000 2.218 192 A HA -0.013 4.307 4.320 0.000 0.000 0.209 192 A C 0.209 177.765 177.584 -0.046 0.000 1.168 192 A CA 0.149 52.151 52.037 -0.057 0.000 0.804 192 A CB 0.162 19.122 19.000 -0.067 0.000 0.834 192 A HN -0.022 nan 8.150 nan 0.000 0.482 193 D N -0.868 119.503 120.400 -0.048 0.000 2.701 193 D HA -0.170 4.470 4.640 0.000 0.000 0.235 193 D C 0.292 176.571 176.300 -0.035 0.000 1.155 193 D CA 1.233 55.211 54.000 -0.037 0.000 0.649 193 D CB -2.334 38.449 40.800 -0.027 0.000 1.050 193 D HN 0.781 nan 8.370 nan 0.000 0.425 194 C N -2.367 116.909 119.300 -0.042 0.000 2.771 194 C HA 0.886 5.346 4.460 0.000 0.000 0.333 194 C C 0.628 175.597 174.990 -0.036 0.000 1.267 194 C CA -0.432 58.564 59.018 -0.037 0.000 1.721 194 C CB 1.615 29.331 27.740 -0.040 0.000 2.222 194 C HN 0.483 nan 8.230 nan 0.000 0.485 195 A N 2.465 125.266 122.820 -0.032 0.000 2.340 195 A HA 0.650 4.971 4.320 0.000 0.000 0.268 195 A C -1.022 176.541 177.584 -0.034 0.000 1.100 195 A CA -1.016 51.004 52.037 -0.029 0.000 0.803 195 A CB 0.004 18.988 19.000 -0.026 0.000 1.043 195 A HN 0.841 nan 8.150 nan 0.000 0.488 196 P HA -0.157 nan 4.420 nan 0.000 0.218 196 P C 0.646 177.913 177.300 -0.055 0.000 1.148 196 P CA 1.303 64.382 63.100 -0.036 0.000 0.822 196 P CB 0.209 31.894 31.700 -0.024 0.000 0.784 197 E N 0.340 120.509 120.200 -0.051 0.000 2.265 197 E HA -0.155 4.196 4.350 0.000 0.000 0.196 197 E C 1.211 177.769 176.600 -0.069 0.000 0.996 197 E CA 0.925 57.288 56.400 -0.061 0.000 0.832 197 E CB -0.542 29.130 29.700 -0.046 0.000 0.756 197 E HN 0.517 nan 8.360 nan 0.000 0.491 198 E N -0.238 119.928 120.200 -0.058 0.000 2.394 198 E HA 0.345 4.695 4.350 0.000 0.000 0.191 198 E C -0.370 176.194 176.600 -0.060 0.000 1.044 198 E CA -0.266 56.100 56.400 -0.056 0.000 0.939 198 E CB 0.831 30.505 29.700 -0.042 0.000 1.089 198 E HN 0.110 nan 8.360 nan 0.000 0.456 199 A N 0.391 123.168 122.820 -0.071 0.000 2.527 199 A HA 0.723 5.043 4.320 0.000 0.000 0.293 199 A C -1.057 176.476 177.584 -0.085 0.000 1.117 199 A CA -0.641 51.356 52.037 -0.067 0.000 0.723 199 A CB 2.008 20.976 19.000 -0.053 0.000 1.313 199 A HN 0.069 nan 8.150 nan 0.000 0.411 203 G N 2.900 111.765 108.800 0.107 0.000 2.692 203 G HA2 0.504 4.465 3.960 0.000 0.000 0.291 203 G HA3 0.504 4.465 3.960 0.000 0.000 0.291 203 G C -0.604 174.343 174.900 0.079 0.000 1.423 203 G CA -0.436 44.719 45.100 0.091 0.000 0.843 203 G HN 0.669 nan 8.290 nan 0.000 0.486 204 D N -0.818 119.625 120.400 0.071 0.000 2.328 204 D HA 0.054 4.694 4.640 0.000 0.000 0.221 204 D C -0.432 175.936 176.300 0.113 0.000 1.072 204 D CA -0.007 54.049 54.000 0.094 0.000 0.850 204 D CB 0.874 41.722 40.800 0.080 0.000 0.922 204 D HN 0.195 nan 8.370 nan 0.000 0.516 205 D N 0.974 121.421 120.400 0.079 0.000 2.462 205 D HA 0.054 4.694 4.640 0.000 0.000 0.245 205 D C 1.555 177.890 176.300 0.058 0.000 1.122 205 D CA -0.704 53.330 54.000 0.057 0.000 0.864 205 D CB 1.144 41.956 40.800 0.021 0.000 1.098 205 D HN 0.098 nan 8.370 nan 0.000 0.541 206 C N 3.894 123.233 119.300 0.065 0.000 2.410 206 C HA -0.004 4.456 4.460 0.000 0.000 0.281 206 C C 2.108 177.115 174.990 0.028 0.000 1.318 206 C CA 0.377 59.427 59.018 0.053 0.000 1.776 206 C CB -0.575 27.198 27.740 0.056 0.000 1.942 206 C HN 0.570 nan 8.230 nan 0.000 0.508 207 R N 0.754 121.265 120.500 0.019 0.000 2.055 207 R HA 0.030 4.370 4.340 0.000 0.000 0.221 207 R C 1.885 178.201 176.300 0.026 0.000 1.154 207 R CA 1.604 57.712 56.100 0.013 0.000 0.975 207 R CB -0.412 29.888 30.300 0.000 0.000 0.869 207 R HN 0.421 nan 8.270 nan 0.000 0.437 208 D N 0.324 120.736 120.400 0.020 0.000 2.162 208 D HA -0.074 4.567 4.640 0.000 0.000 0.203 208 D C 1.169 177.539 176.300 0.117 0.000 0.967 208 D CA 1.134 55.149 54.000 0.026 0.000 0.840 208 D CB 0.026 40.796 40.800 -0.051 0.000 0.972 208 D HN 0.111 nan 8.370 nan 0.000 0.482 209 D N -0.746 119.714 120.400 0.099 0.000 2.355 209 D HA 0.009 4.649 4.640 0.000 0.000 0.233 209 D C 2.233 178.574 176.300 0.069 0.000 0.997 209 D CA 0.464 54.555 54.000 0.151 0.000 0.920 209 D CB -0.245 40.618 40.800 0.105 0.000 1.063 209 D HN -0.001 nan 8.370 nan 0.000 0.465 210 V N 1.056 120.986 119.914 0.026 0.000 2.379 210 V HA -0.118 4.002 4.120 0.000 0.000 0.243 210 V C 1.984 178.040 176.094 -0.063 0.000 1.035 210 V CA 1.435 63.723 62.300 -0.019 0.000 1.035 210 V CB -0.300 31.533 31.823 0.017 0.000 0.673 210 V HN 0.033 nan 8.190 nan 0.000 0.457 211 D N 0.672 121.054 120.400 -0.031 0.000 2.117 211 D HA -0.083 4.557 4.640 0.000 0.000 0.198 211 D C 2.182 178.435 176.300 -0.077 0.000 0.982 211 D CA 1.507 55.485 54.000 -0.038 0.000 0.828 211 D CB -0.403 40.393 40.800 -0.007 0.000 0.967 211 D HN 0.319 nan 8.370 nan 0.000 0.464 212 G N 0.358 109.123 108.800 -0.058 0.000 2.459 212 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 212 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 212 G C 1.735 176.331 174.900 -0.507 0.000 1.183 212 G CA 1.496 46.571 45.100 -0.041 0.000 0.776 212 G HN 0.422 nan 8.290 nan 0.000 0.552 213 A N 0.372 122.634 122.820 -0.930 0.000 1.908 213 A HA -0.118 4.202 4.320 0.000 0.000 0.218 213 A C 2.357 179.676 177.584 -0.440 0.000 1.181 213 A CA 1.996 53.416 52.037 -1.029 0.000 0.627 213 A CB -0.438 18.144 19.000 -0.696 0.000 0.818 213 A HN 0.495 nan 8.150 nan 0.000 0.445 214 Q N -0.584 119.060 119.800 -0.260 0.000 2.230 214 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 214 Q C 1.419 177.357 176.000 -0.105 0.000 0.963 214 Q CA 0.924 56.640 55.803 -0.144 0.000 0.866 214 Q CB -0.226 28.462 28.738 -0.082 0.000 0.931 214 Q HN 0.592 nan 8.270 nan 0.000 0.452 215 N N 1.420 120.059 118.700 -0.101 0.000 2.289 215 N HA -0.116 4.625 4.740 0.000 0.000 0.184 215 N C 1.702 177.190 175.510 -0.036 0.000 1.016 215 N CA 0.992 54.014 53.050 -0.047 0.000 0.872 215 N CB -0.050 38.428 38.487 -0.015 0.000 0.973 215 N HN 0.488 nan 8.380 nan 0.000 0.433 216 I N -3.602 116.931 120.570 -0.062 0.000 3.875 216 I HA 0.383 4.553 4.170 0.000 0.000 0.329 216 I C 0.783 176.870 176.117 -0.050 0.000 1.295 216 I CA -0.192 61.089 61.300 -0.031 0.000 1.129 216 I CB -0.152 37.855 38.000 0.012 0.000 1.008 216 I HN -0.040 nan 8.210 nan 0.000 0.413 220 G N 2.784 111.582 108.800 -0.004 0.000 2.470 220 G HA2 0.800 4.760 3.960 0.000 0.000 0.320 220 G HA3 0.800 4.760 3.960 0.000 0.000 0.320 220 G C -1.021 173.931 174.900 0.088 0.000 1.245 220 G CA -0.404 44.706 45.100 0.016 0.000 0.935 220 G HN 0.404 nan 8.290 nan 0.000 0.476 221 I N 2.417 123.031 120.570 0.074 0.000 2.355 221 I HA 0.218 4.388 4.170 0.000 0.000 0.288 221 I C -0.640 175.496 176.117 0.032 0.000 0.999 221 I CA -0.783 60.549 61.300 0.053 0.000 1.163 221 I CB 1.938 39.975 38.000 0.062 0.000 1.316 221 I HN 0.226 nan 8.210 nan 0.000 0.454 222 L N 9.299 130.521 121.223 -0.001 0.000 2.281 222 L HA 0.459 4.800 4.340 0.000 0.000 0.285 222 L C -0.106 176.716 176.870 -0.080 0.000 1.074 222 L CA -0.196 54.643 54.840 -0.001 0.000 0.817 222 L CB 1.274 43.351 42.059 0.031 0.000 1.168 222 L HN 0.412 nan 8.230 nan 0.000 0.434 223 V N 2.680 122.555 119.914 -0.064 0.000 2.612 223 V HA 0.512 4.632 4.120 0.000 0.000 0.301 223 V C 0.620 176.533 176.094 -0.301 0.000 1.046 223 V CA -0.677 61.540 62.300 -0.139 0.000 0.946 223 V CB 1.212 33.035 31.823 0.000 0.000 1.003 223 V HN 0.786 nan 8.190 nan 0.000 0.459 224 K N 2.026 122.138 120.400 -0.479 0.000 2.589 224 K HA 0.146 4.466 4.320 0.000 0.000 0.204 224 K C 0.745 177.268 176.600 -0.129 0.000 1.029 224 K CA 0.421 56.310 56.287 -0.663 0.000 1.177 224 K CB -0.333 31.731 32.500 -0.726 0.000 0.902 224 K HN 0.987 nan 8.250 nan 0.000 0.501 225 T N -3.175 111.357 114.554 -0.035 0.000 2.880 225 T HA 0.570 4.920 4.350 0.000 0.000 0.279 225 T C 1.165 175.917 174.700 0.087 0.000 0.990 225 T CA -0.205 61.924 62.100 0.048 0.000 0.938 225 T CB 1.348 70.250 68.868 0.058 0.000 1.206 225 T HN 0.259 nan 8.240 nan 0.000 0.573 226 G N 1.550 110.388 108.800 0.063 0.000 2.622 226 G HA2 -0.382 3.578 3.960 0.000 0.000 0.307 226 G HA3 -0.382 3.578 3.960 0.000 0.000 0.307 226 G C 0.615 175.556 174.900 0.070 0.000 1.226 226 G CA 0.894 46.020 45.100 0.043 0.000 0.997 226 G HN 1.304 nan 8.290 nan 0.000 0.551 227 K N 0.058 120.497 120.400 0.066 0.000 2.444 227 K HA 0.278 4.598 4.320 0.000 0.000 0.193 227 K C 0.954 177.597 176.600 0.072 0.000 1.024 227 K CA 0.160 56.480 56.287 0.054 0.000 1.077 227 K CB 0.131 32.646 32.500 0.024 0.000 0.833 227 K HN 0.577 nan 8.250 nan 0.000 0.517 228 Y N 3.534 123.834 120.300 -0.001 0.000 2.810 228 Y HA -0.087 4.463 4.550 0.000 0.000 0.332 228 Y C -0.566 175.333 175.900 -0.002 0.000 1.243 228 Y CA 0.514 58.613 58.100 -0.002 0.000 1.537 228 Y CB 0.533 38.993 38.460 -0.001 0.000 1.265 228 Y HN -0.003 nan 8.280 nan 0.000 0.572 229 K N 5.341 125.268 120.400 -0.789 0.000 2.259 229 K HA 0.705 5.025 4.320 0.000 0.000 0.252 229 K C -0.529 175.421 176.600 -1.082 0.000 0.936 229 K CA -0.851 55.042 56.287 -0.656 0.000 0.810 229 K CB 1.616 33.925 32.500 -0.317 0.000 1.143 229 K HN 0.787 nan 8.250 nan 0.000 0.427 230 A N 1.723 124.260 122.820 -0.472 0.000 2.616 230 A HA 0.221 4.541 4.320 0.000 0.000 0.234 230 A C 1.189 178.659 177.584 -0.190 0.000 1.024 230 A CA 1.092 53.026 52.037 -0.171 0.000 0.758 230 A CB -0.835 18.161 19.000 -0.007 0.000 0.939 230 A HN 1.256 nan 8.150 nan 0.000 0.510 231 A N 2.050 124.836 122.820 -0.056 0.000 2.945 231 A HA -0.243 4.078 4.320 0.000 0.000 0.263 231 A C 1.175 178.712 177.584 -0.078 0.000 1.293 231 A CA 1.718 53.733 52.037 -0.037 0.000 0.944 231 A CB -2.269 16.713 19.000 -0.031 0.000 1.093 231 A HN 0.922 nan 8.150 nan 0.000 0.786 232 D N 0.571 120.855 120.400 -0.195 0.000 2.158 232 D HA -0.201 4.439 4.640 0.000 0.000 0.197 232 D C 2.126 178.430 176.300 0.006 0.000 0.995 232 D CA 1.596 55.517 54.000 -0.132 0.000 0.846 232 D CB -0.187 40.477 40.800 -0.227 0.000 0.941 232 D HN 0.921 nan 8.370 nan 0.000 0.456 233 E N 1.176 121.432 120.200 0.092 0.000 2.160 233 E HA -0.225 4.126 4.350 0.000 0.000 0.195 233 E C 1.457 178.076 176.600 0.032 0.000 0.991 233 E CA 0.974 57.422 56.400 0.080 0.000 0.810 233 E CB -0.622 29.132 29.700 0.090 0.000 0.742 233 E HN 0.430 nan 8.360 nan 0.000 0.466 234 E N 1.059 121.270 120.200 0.018 0.000 2.418 234 E HA -0.089 4.261 4.350 0.000 0.000 0.197 234 E C 1.717 178.315 176.600 -0.002 0.000 1.026 234 E CA 0.763 57.166 56.400 0.005 0.000 0.862 234 E CB -0.032 29.668 29.700 -0.001 0.000 0.799 234 E HN 0.458 nan 8.360 nan 0.000 0.518 235 K N 0.949 121.346 120.400 -0.005 0.000 2.444 235 K HA 0.082 4.402 4.320 0.000 0.000 0.193 235 K C 0.891 177.490 176.600 -0.002 0.000 1.024 235 K CA 0.187 56.469 56.287 -0.008 0.000 1.077 235 K CB -0.228 32.262 32.500 -0.017 0.000 0.833 235 K HN 0.137 nan 8.250 nan 0.000 0.517 236 I N -2.275 118.296 120.570 0.002 0.000 2.846 236 I HA 0.526 4.696 4.170 0.000 0.000 0.307 236 I C -1.480 174.638 176.117 0.002 0.000 1.053 236 I CA -1.255 60.047 61.300 0.003 0.000 1.050 236 I CB 2.033 40.036 38.000 0.005 0.000 1.239 236 I HN -0.217 nan 8.210 nan 0.000 0.439 237 N N 3.987 122.688 118.700 0.001 0.000 2.500 237 N HA 0.549 5.290 4.740 0.000 0.000 0.291 237 N C -2.711 172.799 175.510 0.000 0.000 1.092 237 N CA -1.271 51.780 53.050 0.001 0.000 0.890 237 N CB 1.800 40.288 38.487 0.001 0.000 1.466 237 N HN 0.622 nan 8.380 nan 0.000 0.507 238 P HA 0.449 nan 4.420 nan 0.000 0.274 238 P C -2.723 174.581 177.300 0.006 0.000 1.256 238 P CA -0.915 62.188 63.100 0.005 0.000 0.795 238 P CB -0.189 31.516 31.700 0.009 0.000 1.038 239 P HA 0.227 nan 4.420 nan 0.000 0.273 239 P C -2.457 174.848 177.300 0.009 0.000 1.250 239 P CA -1.340 61.762 63.100 0.004 0.000 0.793 239 P CB -1.402 30.295 31.700 -0.006 0.000 1.011 240 P HA -0.031 nan 4.420 nan 0.000 0.268 240 P C 0.575 177.881 177.300 0.010 0.000 1.204 240 P CA 0.113 63.223 63.100 0.016 0.000 0.768 240 P CB -0.020 31.682 31.700 0.003 0.000 0.842 241 Y N 5.206 125.464 120.300 -0.070 0.000 2.096 241 Y HA -0.150 4.400 4.550 0.000 0.000 0.276 241 Y C 0.402 176.222 175.900 -0.134 0.000 1.209 241 Y CA 1.695 59.744 58.100 -0.085 0.000 1.137 241 Y CB -0.272 38.138 38.460 -0.083 0.000 0.956 241 Y HN 0.307 nan 8.280 nan 0.000 0.506 242 L N -0.112 120.906 121.223 -0.343 0.000 2.482 242 L HA 0.490 4.830 4.340 0.000 0.000 0.263 242 L C -1.291 175.439 176.870 -0.233 0.000 0.957 242 L CA -0.340 54.212 54.840 -0.479 0.000 0.836 242 L CB 2.210 43.810 42.059 -0.764 0.000 1.324 242 L HN -0.078 nan 8.230 nan 0.000 0.406 243 T N 3.863 118.293 114.554 -0.207 0.000 2.779 243 T HA 0.712 5.063 4.350 0.000 0.000 0.280 243 T C -0.500 174.083 174.700 -0.194 0.000 0.987 243 T CA -0.284 61.719 62.100 -0.162 0.000 0.966 243 T CB 0.581 69.385 68.868 -0.106 0.000 0.933 243 T HN 0.907 nan 8.240 nan 0.000 0.442 244 C N 1.716 120.889 119.300 -0.212 0.000 3.323 244 C HA 0.653 5.114 4.460 0.000 0.000 0.324 244 C C 1.315 176.140 174.990 -0.275 0.000 1.428 244 C CA -0.835 58.056 59.018 -0.212 0.000 1.368 244 C CB 1.275 28.938 27.740 -0.128 0.000 1.731 244 C HN 0.659 nan 8.230 nan 0.000 0.455 245 E N 1.135 121.105 120.200 -0.383 0.000 2.072 245 E HA 0.052 4.403 4.350 0.000 0.000 0.190 245 E C 1.039 177.503 176.600 -0.227 0.000 0.982 245 E CA 1.841 57.999 56.400 -0.403 0.000 0.803 245 E CB 0.040 29.376 29.700 -0.605 0.000 0.755 245 E HN 0.944 nan 8.360 nan 0.000 0.453 246 S N -1.978 113.662 115.700 -0.099 0.000 2.656 246 S HA 0.231 4.701 4.470 0.000 0.000 0.273 246 S C 0.489 175.218 174.600 0.214 0.000 1.168 246 S CA -0.651 57.618 58.200 0.114 0.000 0.817 246 S CB 0.330 63.652 63.200 0.203 0.000 1.146 246 S HN -0.009 nan 8.310 nan 0.000 0.475 247 F N 2.973 122.995 119.950 0.119 0.000 2.065 247 F HA 0.077 4.604 4.527 0.000 0.000 0.298 247 F C -0.954 174.935 175.800 0.148 0.000 1.112 247 F CA 2.248 60.329 58.000 0.134 0.000 1.212 247 F CB -1.361 37.731 39.000 0.154 0.000 0.975 247 F HN 0.472 nan 8.300 nan 0.000 0.476 248 P HA -0.200 nan 4.420 nan 0.000 0.216 248 P C 1.104 178.304 177.300 -0.167 0.000 1.150 248 P CA 2.259 65.260 63.100 -0.165 0.000 0.843 248 P CB -0.391 31.291 31.700 -0.031 0.000 0.787 249 H N 0.045 119.075 119.070 -0.066 0.000 2.353 249 H HA 0.008 4.564 4.556 0.000 0.000 0.300 249 H C 2.200 177.505 175.328 -0.038 0.000 1.090 249 H CA 1.802 57.827 56.048 -0.037 0.000 1.327 249 H CB -1.027 28.722 29.762 -0.021 0.000 1.383 249 H HN 0.068 nan 8.280 nan 0.000 0.508 250 A N 0.414 123.272 122.820 0.063 0.000 1.892 250 A HA -0.202 4.118 4.320 0.000 0.000 0.218 250 A C 2.607 180.191 177.584 -0.000 0.000 1.188 250 A CA 2.078 54.130 52.037 0.025 0.000 0.631 250 A CB -1.044 17.982 19.000 0.043 0.000 0.822 250 A HN 0.261 nan 8.150 nan 0.000 0.447 251 V N 0.446 120.253 119.914 -0.178 0.000 2.295 251 V HA -0.246 3.875 4.120 0.000 0.000 0.246 251 V C 2.235 178.298 176.094 -0.051 0.000 1.049 251 V CA 2.342 64.527 62.300 -0.192 0.000 1.024 251 V CB -0.827 30.742 31.823 -0.422 0.000 0.648 251 V HN 0.508 nan 8.190 nan 0.000 0.447 252 D N -1.167 119.205 120.400 -0.046 0.000 2.123 252 D HA -0.191 4.449 4.640 0.000 0.000 0.196 252 D C 2.101 178.450 176.300 0.081 0.000 0.992 252 D CA 1.384 55.380 54.000 -0.007 0.000 0.833 252 D CB -0.414 40.360 40.800 -0.043 0.000 0.954 252 D HN 0.507 nan 8.370 nan 0.000 0.455 253 H N 0.731 119.840 119.070 0.064 0.000 2.352 253 H HA -0.090 4.467 4.556 0.000 0.000 0.299 253 H C 2.306 177.759 175.328 0.207 0.000 1.097 253 H CA 1.096 57.250 56.048 0.178 0.000 1.311 253 H CB -0.223 29.599 29.762 0.099 0.000 1.377 253 H HN 0.164 nan 8.280 nan 0.000 0.504 254 I N 0.466 121.196 120.570 0.268 0.000 2.142 254 I HA -0.306 3.864 4.170 0.000 0.000 0.240 254 I C 2.807 178.977 176.117 0.089 0.000 1.078 254 I CA 0.808 62.227 61.300 0.197 0.000 1.343 254 I CB -0.335 37.741 38.000 0.125 0.000 1.046 254 I HN 0.181 nan 8.210 nan 0.000 0.405 255 L N 0.104 121.353 121.223 0.043 0.000 2.021 255 L HA -0.314 4.026 4.340 0.000 0.000 0.215 255 L C 2.692 179.542 176.870 -0.033 0.000 1.074 255 L CA 1.732 56.572 54.840 0.001 0.000 0.760 255 L CB -0.689 41.362 42.059 -0.014 0.000 0.889 255 L HN 0.357 nan 8.230 nan 0.000 0.433 256 Q N -1.313 118.450 119.800 -0.063 0.000 2.016 256 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 256 Q C 2.113 177.954 176.000 -0.265 0.000 0.978 256 Q CA 1.432 57.115 55.803 -0.200 0.000 0.833 256 Q CB -0.012 28.552 28.738 -0.291 0.000 0.895 256 Q HN 0.605 nan 8.270 nan 0.000 0.427 257 H N -1.358 117.606 119.070 -0.176 0.000 2.604 257 H HA 0.170 4.727 4.556 0.000 0.000 0.273 257 H C 1.615 176.921 175.328 -0.037 0.000 0.971 257 H CA 0.618 56.584 56.048 -0.137 0.000 1.249 257 H CB 0.844 30.455 29.762 -0.252 0.000 1.449 257 H HN 0.165 nan 8.280 nan 0.000 0.512 258 L N 0.337 121.628 121.223 0.114 0.000 2.672 258 L HA 0.231 4.571 4.340 0.000 0.000 0.236 258 L C 0.359 177.248 176.870 0.030 0.000 1.092 258 L CA 0.208 55.094 54.840 0.077 0.000 0.887 258 L CB 0.649 42.760 42.059 0.086 0.000 1.168 258 L HN -0.046 nan 8.230 nan 0.000 0.502 259 L N 0.000 121.235 121.223 0.020 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.842 54.840 0.004 0.000 0.813 259 L CB 0.000 42.062 42.059 0.005 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502