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 1r5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.012 0.000 1.064 2 E N 1.491 121.700 120.200 0.014 0.000 2.194 2 E HA 0.301 4.651 4.350 -0.000 0.000 0.284 2 E C -0.475 176.139 176.600 0.023 0.000 1.035 2 E CA -0.393 56.017 56.400 0.017 0.000 0.836 2 E CB 0.715 30.423 29.700 0.014 0.000 1.070 2 E HN 0.539 nan 8.360 nan 0.000 0.401 3 S N 3.203 118.918 115.700 0.025 0.000 2.580 3 S HA 0.089 4.559 4.470 -0.000 0.000 0.266 3 S C 1.218 175.845 174.600 0.044 0.000 1.354 3 S CA -0.040 58.178 58.200 0.030 0.000 1.008 3 S CB 1.487 64.703 63.200 0.027 0.000 0.898 3 S HN 0.642 nan 8.310 nan 0.000 0.555 4 A N 1.881 124.729 122.820 0.047 0.000 1.930 4 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 4 A C 2.389 180.035 177.584 0.104 0.000 1.175 4 A CA 1.619 53.698 52.037 0.069 0.000 0.627 4 A CB -1.593 17.438 19.000 0.052 0.000 0.815 4 A HN 1.326 nan 8.150 nan 0.000 0.443 5 A N -0.183 122.682 122.820 0.076 0.000 1.898 5 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 5 A C 2.464 180.131 177.584 0.139 0.000 1.181 5 A CA 1.848 53.941 52.037 0.093 0.000 0.620 5 A CB -0.904 18.121 19.000 0.042 0.000 0.819 5 A HN 1.004 nan 8.150 nan 0.000 0.442 6 A N -0.378 122.496 122.820 0.090 0.000 1.969 6 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 6 A C 2.105 179.732 177.584 0.071 0.000 1.169 6 A CA 1.793 53.874 52.037 0.072 0.000 0.635 6 A CB -0.372 18.651 19.000 0.040 0.000 0.810 6 A HN 0.543 nan 8.150 nan 0.000 0.445 7 K N -1.310 119.139 120.400 0.081 0.000 2.025 7 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 7 K C 1.807 178.444 176.600 0.062 0.000 1.049 7 K CA 1.526 57.845 56.287 0.053 0.000 0.933 7 K CB -0.341 32.194 32.500 0.059 0.000 0.714 7 K HN 0.383 nan 8.250 nan 0.000 0.438 8 F N 2.447 122.425 119.950 0.046 0.000 2.095 8 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 8 F C 1.882 177.734 175.800 0.086 0.000 1.104 8 F CA 1.843 59.915 58.000 0.120 0.000 1.232 8 F CB -0.069 38.999 39.000 0.113 0.000 0.987 8 F HN 0.155 nan 8.300 nan 0.000 0.475 9 E N -0.091 120.221 120.200 0.187 0.000 2.058 9 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 9 E C 2.349 178.909 176.600 -0.066 0.000 0.997 9 E CA 1.433 57.884 56.400 0.085 0.000 0.801 9 E CB -0.316 29.452 29.700 0.114 0.000 0.746 9 E HN 0.436 nan 8.360 nan 0.000 0.450 10 R N 1.007 121.462 120.500 -0.076 0.000 2.066 10 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 10 R C 2.127 178.299 176.300 -0.214 0.000 1.131 10 R CA 1.579 57.611 56.100 -0.112 0.000 0.955 10 R CB -0.012 30.239 30.300 -0.081 0.000 0.851 10 R HN 0.174 nan 8.270 nan 0.000 0.432 11 Q N -1.211 118.383 119.800 -0.343 0.000 2.297 11 Q HA -0.098 4.241 4.340 -0.000 0.000 0.204 11 Q C 0.882 176.367 176.000 -0.859 0.000 0.962 11 Q CA 0.907 56.348 55.803 -0.604 0.000 0.879 11 Q CB 0.348 28.631 28.738 -0.759 0.000 0.947 11 Q HN 0.636 nan 8.270 nan 0.000 0.462 12 H N -2.192 116.629 119.070 -0.414 0.000 3.622 12 H HA 0.245 4.801 4.556 0.000 0.000 0.259 12 H C 0.141 175.297 175.328 -0.286 0.000 1.145 12 H CA -0.040 55.745 56.048 -0.437 0.000 1.178 12 H CB 0.912 30.178 29.762 -0.828 0.000 1.542 12 H HN 0.078 nan 8.280 nan 0.000 0.586 13 M N 1.457 120.981 119.600 -0.126 0.000 2.157 13 M HA 0.217 4.697 4.480 -0.000 0.000 0.354 13 M C -0.539 175.748 176.300 -0.021 0.000 1.170 13 M CA -0.078 55.209 55.300 -0.022 0.000 1.060 13 M CB 1.465 34.090 32.600 0.041 0.000 1.615 13 M HN 0.010 nan 8.290 nan 0.000 0.460 14 D N 1.651 122.050 120.400 -0.002 0.000 2.846 14 D HA 0.197 4.837 4.640 -0.000 0.000 0.279 14 D C -0.912 175.392 176.300 0.008 0.000 1.222 14 D CA -0.008 53.989 54.000 -0.005 0.000 0.769 14 D CB 0.754 41.545 40.800 -0.015 0.000 1.299 14 D HN 0.375 nan 8.370 nan 0.000 0.537 15 S N 0.651 116.360 115.700 0.015 0.000 2.525 15 S HA 0.595 5.065 4.470 -0.000 0.000 0.285 15 S C 0.578 175.186 174.600 0.013 0.000 1.283 15 S CA 0.462 58.672 58.200 0.018 0.000 1.072 15 S CB 1.006 64.219 63.200 0.022 0.000 0.867 15 S HN 0.626 nan 8.310 nan 0.000 0.492 16 G N 2.487 111.294 108.800 0.013 0.000 2.316 16 G HA2 0.192 4.152 3.960 -0.000 0.000 0.296 16 G HA3 0.192 4.152 3.960 -0.000 0.000 0.296 16 G C -0.172 174.734 174.900 0.010 0.000 1.399 16 G CA -0.745 44.361 45.100 0.011 0.000 0.833 16 G HN 0.471 nan 8.290 nan 0.000 0.565 17 N N -0.515 118.191 118.700 0.010 0.000 2.349 17 N HA 0.080 4.820 4.740 -0.000 0.000 0.180 17 N C 0.785 176.300 175.510 0.008 0.000 1.024 17 N CA 0.962 54.017 53.050 0.009 0.000 0.869 17 N CB 0.440 38.932 38.487 0.008 0.000 1.022 17 N HN 0.304 nan 8.380 nan 0.000 0.433 18 S N 2.266 117.971 115.700 0.009 0.000 2.080 18 S HA 0.249 4.719 4.470 -0.000 0.000 0.162 18 S C -1.690 172.916 174.600 0.010 0.000 1.618 18 S CA -0.966 57.240 58.200 0.009 0.000 1.200 18 S CB 1.800 65.006 63.200 0.010 0.000 1.135 18 S HN 0.232 nan 8.310 nan 0.000 0.455 19 P HA 0.004 nan 4.420 nan 0.000 0.220 19 P C 0.727 178.030 177.300 0.005 0.000 1.152 19 P CA 0.733 63.836 63.100 0.006 0.000 0.812 19 P CB 0.090 31.791 31.700 0.002 0.000 0.792 20 S N -0.223 115.480 115.700 0.004 0.000 2.720 20 S HA 0.044 4.514 4.470 -0.000 0.000 0.222 20 S C 1.034 175.641 174.600 0.010 0.000 0.958 20 S CA -0.114 58.088 58.200 0.004 0.000 0.943 20 S CB -0.711 62.489 63.200 0.001 0.000 0.779 20 S HN 0.164 nan 8.310 nan 0.000 0.526 21 S N 2.127 117.836 115.700 0.015 0.000 2.564 21 S HA 0.124 4.594 4.470 -0.000 0.000 0.278 21 S C 1.545 176.165 174.600 0.034 0.000 1.333 21 S CA -0.167 58.045 58.200 0.020 0.000 1.048 21 S CB 0.625 63.837 63.200 0.021 0.000 0.900 21 S HN 0.518 nan 8.310 nan 0.000 0.505 22 S N 3.367 119.084 115.700 0.029 0.000 2.399 22 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 22 S C 1.896 176.540 174.600 0.074 0.000 1.022 22 S CA 1.299 59.524 58.200 0.041 0.000 0.983 22 S CB -0.879 62.319 63.200 -0.004 0.000 0.803 22 S HN 0.950 nan 8.310 nan 0.000 0.480 23 S N 1.431 117.165 115.700 0.057 0.000 2.547 23 S HA 0.041 4.510 4.470 -0.000 0.000 0.235 23 S C 1.236 175.894 174.600 0.096 0.000 0.980 23 S CA 0.896 59.140 58.200 0.073 0.000 0.941 23 S CB -0.744 62.487 63.200 0.051 0.000 0.763 23 S HN 0.599 nan 8.310 nan 0.000 0.532 24 N N -0.140 118.613 118.700 0.089 0.000 2.353 24 N HA 0.198 4.937 4.740 -0.000 0.000 0.185 24 N C 0.977 176.531 175.510 0.072 0.000 1.098 24 N CA 0.095 53.189 53.050 0.072 0.000 0.872 24 N CB -0.316 38.194 38.487 0.039 0.000 0.970 24 N HN 0.513 nan 8.380 nan 0.000 0.467 25 Y N 0.713 121.003 120.300 -0.017 0.000 2.062 25 Y HA -0.446 4.103 4.550 -0.001 0.000 0.276 25 Y C 2.034 177.892 175.900 -0.071 0.000 1.189 25 Y CA 1.755 59.823 58.100 -0.054 0.000 1.130 25 Y CB -0.569 37.856 38.460 -0.058 0.000 0.959 25 Y HN 0.129 nan 8.280 nan 0.000 0.499 26 c N 0.656 119.289 118.600 0.056 0.000 2.429 26 c HA -0.178 4.391 4.570 -0.000 0.000 0.277 26 c C 2.502 176.506 174.090 -0.143 0.000 1.262 26 c CA 1.195 57.493 56.329 -0.051 0.000 1.733 26 c CB -1.428 41.154 42.510 0.120 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.483 27 N N 1.295 119.997 118.700 0.004 0.000 2.069 27 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 27 N C 1.595 177.072 175.510 -0.055 0.000 1.031 27 N CA 1.362 54.446 53.050 0.056 0.000 0.852 27 N CB -0.608 37.935 38.487 0.093 0.000 1.018 27 N HN 0.502 nan 8.380 nan 0.000 0.423 28 L N -0.181 120.964 121.223 -0.129 0.000 2.044 28 L HA -0.000 4.340 4.340 -0.000 0.000 0.205 28 L C 2.338 179.056 176.870 -0.253 0.000 1.075 28 L CA 0.750 55.490 54.840 -0.166 0.000 0.747 28 L CB -0.340 41.619 42.059 -0.167 0.000 0.903 28 L HN 0.109 nan 8.230 nan 0.000 0.435 29 M N -0.754 118.576 119.600 -0.451 0.000 2.175 29 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 29 M C 2.342 178.500 176.300 -0.238 0.000 1.063 29 M CA 1.574 56.550 55.300 -0.540 0.000 1.119 29 M CB -0.575 31.316 32.600 -1.182 0.000 1.377 29 M HN 0.263 nan 8.290 nan 0.000 0.415 30 M N -1.221 118.265 119.600 -0.190 0.000 2.296 30 M HA -0.189 4.291 4.480 -0.000 0.000 0.265 30 M C 2.471 178.736 176.300 -0.058 0.000 1.064 30 M CA 1.065 56.288 55.300 -0.130 0.000 1.109 30 M CB -1.533 30.798 32.600 -0.447 0.000 1.396 30 M HN 0.467 nan 8.290 nan 0.000 0.430 31 C N -0.592 118.672 119.300 -0.061 0.000 2.576 31 C HA -0.100 4.360 4.460 -0.000 0.000 0.281 31 C C 3.165 178.134 174.990 -0.035 0.000 1.292 31 C CA 0.936 59.941 59.018 -0.021 0.000 1.697 31 C CB -1.094 26.633 27.740 -0.021 0.000 2.109 31 C HN 0.705 nan 8.230 nan 0.000 0.497 32 C N 2.327 121.583 119.300 -0.074 0.000 2.398 32 C HA -0.062 4.397 4.460 -0.000 0.000 0.276 32 C C 2.566 177.532 174.990 -0.040 0.000 1.222 32 C CA 1.162 60.138 59.018 -0.071 0.000 1.746 32 C CB -1.505 26.166 27.740 -0.114 0.000 2.039 32 C HN 0.652 nan 8.230 nan 0.000 0.470 33 R N 0.842 121.327 120.500 -0.025 0.000 2.340 33 R HA 0.071 4.411 4.340 -0.000 0.000 0.215 33 R C 0.810 177.123 176.300 0.022 0.000 1.017 33 R CA 0.221 56.335 56.100 0.023 0.000 1.111 33 R CB -0.900 29.466 30.300 0.110 0.000 1.049 33 R HN 0.716 nan 8.270 nan 0.000 0.490 34 K N -0.400 120.008 120.400 0.013 0.000 3.069 34 K HA -0.194 4.126 4.320 -0.000 0.000 0.267 34 K C 0.321 176.936 176.600 0.025 0.000 1.082 34 K CA 1.016 57.315 56.287 0.020 0.000 0.782 34 K CB -1.467 31.043 32.500 0.016 0.000 1.230 34 K HN 0.225 nan 8.250 nan 0.000 0.488 35 M N 0.251 119.866 119.600 0.025 0.000 2.475 35 M HA 0.005 4.485 4.480 -0.000 0.000 0.261 35 M C 0.901 177.245 176.300 0.073 0.000 1.177 35 M CA 0.547 55.861 55.300 0.024 0.000 0.979 35 M CB 0.524 33.115 32.600 -0.015 0.000 1.482 35 M HN 0.270 nan 8.290 nan 0.000 0.484 36 T N -3.426 111.190 114.554 0.104 0.000 3.339 36 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 36 T C 0.008 174.851 174.700 0.238 0.000 1.012 36 T CA -0.514 61.703 62.100 0.194 0.000 0.937 36 T CB 0.129 69.130 68.868 0.221 0.000 1.164 36 T HN 0.248 nan 8.240 nan 0.000 0.509 37 Q N 0.615 120.494 119.800 0.132 0.000 2.314 37 Q HA 0.557 4.897 4.340 -0.000 0.000 0.259 37 Q C 1.113 177.115 176.000 0.004 0.000 0.951 37 Q CA -0.166 55.717 55.803 0.133 0.000 0.909 37 Q CB 1.511 30.294 28.738 0.075 0.000 1.236 37 Q HN 0.499 nan 8.270 nan 0.000 0.444 38 G N 2.251 111.026 108.800 -0.042 0.000 2.498 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.229 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.229 38 G C 0.096 174.421 174.900 -0.958 0.000 1.156 38 G CA 0.695 45.600 45.100 -0.325 0.000 0.680 38 G HN 0.590 nan 8.290 nan 0.000 0.512 39 K N -0.167 119.755 120.400 -0.797 0.000 2.615 39 K HA 0.566 4.885 4.320 -0.000 0.000 0.291 39 K C -1.287 175.201 176.600 -0.186 0.000 1.017 39 K CA -0.120 55.750 56.287 -0.695 0.000 0.882 39 K CB 0.670 32.969 32.500 -0.334 0.000 1.522 39 K HN 0.494 nan 8.250 nan 0.000 0.412 40 c N 1.905 120.503 118.600 -0.004 0.000 2.265 40 c HA 0.396 4.966 4.570 -0.000 0.000 0.332 40 c C 0.349 174.513 174.090 0.122 0.000 1.248 40 c CA -0.610 55.810 56.329 0.152 0.000 1.727 40 c CB -0.389 42.199 42.510 0.131 0.000 2.348 40 c HN 0.740 nan 8.230 nan 0.000 0.519 41 K N 6.188 126.688 120.400 0.168 0.000 2.402 41 K HA 0.079 4.398 4.320 -0.000 0.000 0.285 41 K C -0.982 175.743 176.600 0.209 0.000 1.054 41 K CA -0.825 55.536 56.287 0.122 0.000 1.001 41 K CB 0.846 33.387 32.500 0.068 0.000 0.946 41 K HN 0.437 nan 8.250 nan 0.000 0.473 42 P HA -0.165 nan 4.420 nan 0.000 0.216 42 P C -0.098 177.301 177.300 0.166 0.000 1.153 42 P CA 0.912 64.082 63.100 0.116 0.000 0.858 42 P CB 0.259 31.992 31.700 0.055 0.000 0.789 43 V N -0.646 119.337 119.914 0.115 0.000 2.888 43 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 43 V C -0.875 175.204 176.094 -0.026 0.000 1.114 43 V CA -0.588 61.756 62.300 0.074 0.000 0.940 43 V CB 2.078 33.932 31.823 0.051 0.000 1.021 43 V HN 0.053 nan 8.190 nan 0.000 0.426 44 N N 0.661 119.292 118.700 -0.116 0.000 2.516 44 N HA 0.519 5.258 4.740 -0.000 0.000 0.268 44 N C -1.275 173.966 175.510 -0.449 0.000 1.096 44 N CA -0.273 52.585 53.050 -0.320 0.000 0.954 44 N CB 2.301 40.552 38.487 -0.394 0.000 1.676 44 N HN 0.631 nan 8.380 nan 0.000 0.490 45 T N 2.557 116.699 114.554 -0.688 0.000 2.824 45 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 45 T C -0.941 173.242 174.700 -0.862 0.000 0.995 45 T CA -0.101 61.564 62.100 -0.725 0.000 1.009 45 T CB 0.234 68.493 68.868 -1.014 0.000 0.955 45 T HN 0.236 nan 8.240 nan 0.000 0.452 46 F N 1.716 121.475 119.950 -0.318 0.000 2.443 46 F HA 0.577 5.105 4.527 0.001 0.000 0.335 46 F C 0.035 175.568 175.800 -0.444 0.000 1.104 46 F CA -0.969 56.841 58.000 -0.316 0.000 1.013 46 F CB 1.476 40.383 39.000 -0.154 0.000 1.136 46 F HN 0.177 nan 8.300 nan 0.000 0.470 47 V N 3.454 123.226 119.914 -0.237 0.000 2.435 47 V HA 0.239 4.359 4.120 -0.000 0.000 0.290 47 V C 0.258 176.151 176.094 -0.335 0.000 1.030 47 V CA -0.698 61.469 62.300 -0.221 0.000 0.881 47 V CB 1.318 33.121 31.823 -0.033 0.000 0.983 47 V HN 0.741 nan 8.190 nan 0.000 0.445 48 H N 1.679 120.779 119.070 0.050 0.000 2.520 48 H HA 0.313 4.869 4.556 -0.000 0.000 0.284 48 H C 0.356 175.696 175.328 0.020 0.000 1.037 48 H CA -0.161 55.903 56.048 0.026 0.000 1.168 48 H CB 0.657 30.411 29.762 -0.013 0.000 1.497 48 H HN 0.614 nan 8.280 nan 0.000 0.547 49 E N 0.782 121.029 120.200 0.079 0.000 2.280 49 E HA 0.119 4.469 4.350 -0.000 0.000 0.261 49 E C 0.291 176.919 176.600 0.047 0.000 1.088 49 E CA -0.460 55.976 56.400 0.060 0.000 0.915 49 E CB 1.671 31.399 29.700 0.046 0.000 1.141 49 E HN -0.025 nan 8.360 nan 0.000 0.433 50 S N 0.277 115.999 115.700 0.037 0.000 2.563 50 S HA -0.068 4.402 4.470 -0.000 0.000 0.284 50 S C 1.085 175.701 174.600 0.026 0.000 1.331 50 S CA -0.405 57.813 58.200 0.029 0.000 1.047 50 S CB 0.221 63.434 63.200 0.021 0.000 0.859 50 S HN 0.462 nan 8.310 nan 0.000 0.514 51 L N 5.085 126.322 121.223 0.023 0.000 2.291 51 L HA 0.191 4.531 4.340 -0.000 0.000 0.214 51 L C 2.177 179.055 176.870 0.014 0.000 1.120 51 L CA 2.089 56.942 54.840 0.021 0.000 0.799 51 L CB -1.107 40.964 42.059 0.020 0.000 0.925 51 L HN 0.814 nan 8.230 nan 0.000 0.446 52 A N -0.965 121.862 122.820 0.011 0.000 1.929 52 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 52 A C 1.933 179.519 177.584 0.003 0.000 1.176 52 A CA 1.563 53.602 52.037 0.005 0.000 0.628 52 A CB -0.537 18.466 19.000 0.005 0.000 0.816 52 A HN 0.453 nan 8.150 nan 0.000 0.444 53 D N -0.476 119.930 120.400 0.010 0.000 2.149 53 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 53 D C 2.020 178.328 176.300 0.013 0.000 0.972 53 D CA 1.121 55.129 54.000 0.012 0.000 0.835 53 D CB -0.150 40.661 40.800 0.019 0.000 0.966 53 D HN 0.204 nan 8.370 nan 0.000 0.476 54 V N 0.693 120.618 119.914 0.019 0.000 2.379 54 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 54 V C 2.247 178.343 176.094 0.004 0.000 1.044 54 V CA 1.309 63.623 62.300 0.024 0.000 1.036 54 V CB -0.255 31.592 31.823 0.039 0.000 0.664 54 V HN 0.118 nan 8.190 nan 0.000 0.453 55 K N 0.252 120.650 120.400 -0.004 0.000 2.147 55 K HA -0.085 4.234 4.320 -0.000 0.000 0.205 55 K C 2.207 178.778 176.600 -0.048 0.000 1.049 55 K CA 1.273 57.546 56.287 -0.023 0.000 0.936 55 K CB -0.333 32.157 32.500 -0.017 0.000 0.722 55 K HN 0.474 nan 8.250 nan 0.000 0.446 56 A N 0.827 123.626 122.820 -0.035 0.000 2.019 56 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 56 A C 2.157 179.700 177.584 -0.068 0.000 1.164 56 A CA 1.089 53.099 52.037 -0.046 0.000 0.644 56 A CB -0.455 18.532 19.000 -0.021 0.000 0.805 56 A HN 0.078 nan 8.150 nan 0.000 0.449 57 V N -0.787 119.095 119.914 -0.054 0.000 2.688 57 V HA -0.316 3.804 4.120 -0.000 0.000 0.256 57 V C 2.210 178.197 176.094 -0.178 0.000 1.084 57 V CA 1.769 64.038 62.300 -0.051 0.000 1.103 57 V CB -1.214 30.605 31.823 -0.005 0.000 0.688 57 V HN 0.707 nan 8.190 nan 0.000 0.480 58 c N 0.703 119.135 118.600 -0.280 0.000 2.485 58 c HA 0.023 4.592 4.570 -0.000 0.000 0.283 58 c C 2.179 175.802 174.090 -0.778 0.000 1.478 58 c CA 0.975 56.927 56.329 -0.628 0.000 1.741 58 c CB -1.759 40.526 42.510 -0.376 0.000 1.675 58 c HN 0.734 nan 8.230 nan 0.000 0.573 59 S N -1.622 113.845 115.700 -0.388 0.000 2.952 59 S HA 0.265 4.735 4.470 -0.000 0.000 0.251 59 S C -0.004 174.563 174.600 -0.054 0.000 1.021 59 S CA -0.502 57.572 58.200 -0.210 0.000 1.067 59 S CB 0.019 63.148 63.200 -0.118 0.000 1.002 59 S HN 0.681 nan 8.310 nan 0.000 0.574 60 Q N 1.200 120.999 119.800 -0.001 0.000 3.083 60 Q HA 0.426 4.766 4.340 -0.000 0.000 0.197 60 Q C -0.597 175.529 176.000 0.211 0.000 1.107 60 Q CA -1.109 54.750 55.803 0.093 0.000 0.675 60 Q CB 0.400 29.176 28.738 0.064 0.000 3.807 60 Q HN 0.347 nan 8.270 nan 0.000 0.357 61 K N 1.947 122.431 120.400 0.141 0.000 2.472 61 K HA -0.021 4.298 4.320 -0.000 0.000 0.280 61 K C -0.488 176.148 176.600 0.060 0.000 1.028 61 K CA 0.287 56.628 56.287 0.089 0.000 1.045 61 K CB 0.444 32.954 32.500 0.017 0.000 0.902 61 K HN 0.184 nan 8.250 nan 0.000 0.478 62 K N 3.626 123.993 120.400 -0.055 0.000 2.218 62 K HA 0.210 4.530 4.320 -0.000 0.000 0.276 62 K C -0.614 175.855 176.600 -0.219 0.000 1.022 62 K CA -0.400 55.702 56.287 -0.307 0.000 0.946 62 K CB 1.063 33.406 32.500 -0.263 0.000 1.000 62 K HN 0.540 nan 8.250 nan 0.000 0.468 63 V N -0.756 118.998 119.914 -0.267 0.000 3.204 63 V HA 0.389 4.508 4.120 -0.000 0.000 0.298 63 V C -0.519 175.479 176.094 -0.159 0.000 1.328 63 V CA -1.074 61.127 62.300 -0.164 0.000 1.035 63 V CB 1.638 33.391 31.823 -0.116 0.000 1.095 63 V HN 0.678 nan 8.190 nan 0.000 0.442 64 T N 1.689 116.178 114.554 -0.108 0.000 2.832 64 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 64 T C 0.351 175.010 174.700 -0.068 0.000 0.968 64 T CA -0.072 61.975 62.100 -0.087 0.000 1.107 64 T CB 0.514 69.343 68.868 -0.064 0.000 0.916 64 T HN 0.995 nan 8.240 nan 0.000 0.517 65 c N 2.881 121.445 118.600 -0.059 0.000 2.705 65 c HA 0.131 4.701 4.570 -0.000 0.000 0.365 65 c C 2.290 176.368 174.090 -0.020 0.000 1.353 65 c CA -0.642 55.669 56.329 -0.030 0.000 2.339 65 c CB -0.081 42.411 42.510 -0.029 0.000 2.576 65 c HN 0.936 nan 8.230 nan 0.000 0.716 66 K N 1.272 121.675 120.400 0.004 0.000 2.211 66 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 66 K C 1.400 177.998 176.600 -0.003 0.000 1.050 66 K CA 1.510 57.802 56.287 0.007 0.000 0.945 66 K CB -0.155 32.364 32.500 0.032 0.000 0.732 66 K HN 0.748 nan 8.250 nan 0.000 0.451 67 N N -0.478 118.213 118.700 -0.014 0.000 2.383 67 N HA -0.001 4.739 4.740 -0.000 0.000 0.192 67 N C 0.946 176.436 175.510 -0.033 0.000 1.141 67 N CA 0.969 54.003 53.050 -0.027 0.000 0.851 67 N CB 0.692 39.151 38.487 -0.047 0.000 0.976 67 N HN 0.230 nan 8.380 nan 0.000 0.465 68 G N -0.733 108.047 108.800 -0.033 0.000 2.234 68 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.235 68 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.235 68 G C -0.128 174.746 174.900 -0.043 0.000 0.997 68 G CA 0.003 45.082 45.100 -0.035 0.000 0.623 68 G HN 0.461 nan 8.290 nan 0.000 0.514 69 Q N 0.582 120.351 119.800 -0.051 0.000 2.432 69 Q HA 0.387 4.727 4.340 -0.000 0.000 0.264 69 Q C 1.458 177.422 176.000 -0.060 0.000 1.035 69 Q CA 1.086 56.856 55.803 -0.055 0.000 0.908 69 Q CB 0.553 29.251 28.738 -0.067 0.000 1.280 69 Q HN 0.540 nan 8.270 nan 0.000 0.455 70 T N -2.470 112.047 114.554 -0.061 0.000 3.134 70 T HA 0.030 4.380 4.350 -0.000 0.000 0.260 70 T C 0.467 175.102 174.700 -0.109 0.000 1.027 70 T CA -0.380 61.670 62.100 -0.082 0.000 0.913 70 T CB -0.098 68.728 68.868 -0.070 0.000 1.046 70 T HN 0.570 nan 8.240 nan 0.000 0.553 71 N N 0.760 119.417 118.700 -0.072 0.000 2.455 71 N HA 0.167 4.907 4.740 -0.000 0.000 0.258 71 N C -0.552 174.938 175.510 -0.033 0.000 1.158 71 N CA -0.509 52.517 53.050 -0.039 0.000 0.893 71 N CB -0.899 37.614 38.487 0.044 0.000 1.173 71 N HN 0.284 nan 8.380 nan 0.000 0.503 72 c N 0.476 118.971 118.600 -0.175 0.000 2.365 72 c HA 0.612 5.182 4.570 -0.000 0.000 0.349 72 c C -0.642 173.228 174.090 -0.366 0.000 1.191 72 c CA -0.396 55.861 56.329 -0.120 0.000 2.114 72 c CB -0.177 42.290 42.510 -0.072 0.000 2.367 72 c HN 0.450 nan 8.230 nan 0.000 0.530 73 Y N 0.513 120.790 120.300 -0.039 0.000 2.524 73 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 73 Y C -0.081 175.785 175.900 -0.056 0.000 1.005 73 Y CA -0.571 57.506 58.100 -0.039 0.000 1.025 73 Y CB 1.232 39.676 38.460 -0.027 0.000 1.275 73 Y HN 0.579 nan 8.280 nan 0.000 0.460 74 Q N 1.871 121.730 119.800 0.099 0.000 2.316 74 Q HA 0.487 4.827 4.340 -0.000 0.000 0.264 74 Q C -0.735 175.307 176.000 0.069 0.000 0.987 74 Q CA -0.874 54.950 55.803 0.035 0.000 0.852 74 Q CB 1.538 30.259 28.738 -0.028 0.000 1.287 74 Q HN 0.852 nan 8.270 nan 0.000 0.448 75 S N 2.993 118.744 115.700 0.085 0.000 2.558 75 S HA 0.048 4.518 4.470 -0.000 0.000 0.288 75 S C 0.701 175.400 174.600 0.164 0.000 1.318 75 S CA -0.218 58.051 58.200 0.115 0.000 1.056 75 S CB 1.152 64.423 63.200 0.119 0.000 0.853 75 S HN 0.757 nan 8.310 nan 0.000 0.505 76 K N 1.267 121.741 120.400 0.124 0.000 2.097 76 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 76 K C 0.493 177.230 176.600 0.227 0.000 1.050 76 K CA 0.947 57.307 56.287 0.121 0.000 0.938 76 K CB -0.040 32.504 32.500 0.073 0.000 0.718 76 K HN 0.610 nan 8.250 nan 0.000 0.442 77 S N 0.113 115.922 115.700 0.182 0.000 2.704 77 S HA 0.204 4.674 4.470 -0.000 0.000 0.305 77 S C -0.201 174.352 174.600 -0.078 0.000 1.107 77 S CA -0.963 57.293 58.200 0.095 0.000 0.993 77 S CB 1.850 65.072 63.200 0.036 0.000 1.110 77 S HN 0.290 nan 8.310 nan 0.000 0.534 78 T N -0.063 114.315 114.554 -0.294 0.000 2.868 78 T HA 0.618 4.967 4.350 -0.000 0.000 0.292 78 T C -0.225 174.403 174.700 -0.121 0.000 1.028 78 T CA -0.467 61.417 62.100 -0.361 0.000 1.059 78 T CB 0.065 68.727 68.868 -0.343 0.000 0.991 78 T HN 0.465 nan 8.240 nan 0.000 0.531 79 M N 0.987 120.546 119.600 -0.068 0.000 2.572 79 M HA 0.392 4.872 4.480 -0.000 0.000 0.299 79 M C -0.080 176.232 176.300 0.020 0.000 1.205 79 M CA -0.854 54.445 55.300 -0.001 0.000 0.876 79 M CB 2.847 35.468 32.600 0.035 0.000 1.728 79 M HN 0.534 nan 8.290 nan 0.000 0.458 80 R N 3.010 123.538 120.500 0.046 0.000 2.291 80 R HA 0.446 4.786 4.340 -0.000 0.000 0.333 80 R C -0.605 175.780 176.300 0.142 0.000 1.082 80 R CA 0.060 56.209 56.100 0.081 0.000 0.948 80 R CB -0.294 30.055 30.300 0.083 0.000 1.009 80 R HN 0.608 nan 8.270 nan 0.000 0.460 81 I N -1.431 119.211 120.570 0.121 0.000 2.846 81 I HA 0.553 4.723 4.170 -0.000 0.000 0.307 81 I C -0.581 175.619 176.117 0.138 0.000 1.053 81 I CA -0.834 60.521 61.300 0.091 0.000 1.050 81 I CB 2.689 40.711 38.000 0.036 0.000 1.239 81 I HN 0.125 nan 8.210 nan 0.000 0.439 82 T N 2.479 117.116 114.554 0.138 0.000 2.786 82 T HA 0.293 4.643 4.350 -0.000 0.000 0.283 82 T C -0.971 173.809 174.700 0.133 0.000 0.992 82 T CA -0.116 62.089 62.100 0.175 0.000 0.954 82 T CB 1.051 70.092 68.868 0.289 0.000 0.934 82 T HN 0.753 nan 8.240 nan 0.000 0.440 83 D N 1.799 122.254 120.400 0.093 0.000 2.198 83 D HA 0.434 5.074 4.640 -0.000 0.000 0.245 83 D C -0.756 175.611 176.300 0.112 0.000 1.079 83 D CA -0.384 53.651 54.000 0.057 0.000 0.854 83 D CB 0.597 41.424 40.800 0.046 0.000 1.148 83 D HN 0.450 nan 8.370 nan 0.000 0.456 84 c N 4.622 123.278 118.600 0.093 0.000 2.345 84 c HA 0.662 5.232 4.570 -0.000 0.000 0.323 84 c C -0.422 173.798 174.090 0.217 0.000 1.276 84 c CA -0.848 55.575 56.329 0.156 0.000 1.543 84 c CB 0.131 42.672 42.510 0.053 0.000 2.211 84 c HN 0.598 nan 8.230 nan 0.000 0.493 85 R N 1.948 122.631 120.500 0.305 0.000 2.574 85 R HA 0.434 4.774 4.340 -0.000 0.000 0.288 85 R C -0.767 175.642 176.300 0.182 0.000 1.004 85 R CA -0.606 55.642 56.100 0.246 0.000 0.895 85 R CB 1.753 32.125 30.300 0.121 0.000 1.191 85 R HN 0.694 nan 8.270 nan 0.000 0.444 86 E N 2.028 122.224 120.200 -0.005 0.000 2.481 86 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 86 E C 0.076 176.591 176.600 -0.143 0.000 0.992 86 E CA 0.668 56.871 56.400 -0.327 0.000 0.938 86 E CB 0.756 30.295 29.700 -0.268 0.000 0.933 86 E HN 0.529 nan 8.360 nan 0.000 0.453 87 T N -0.375 114.085 114.554 -0.158 0.000 2.847 87 T HA 0.282 4.632 4.350 -0.000 0.000 0.279 87 T C 1.282 175.946 174.700 -0.060 0.000 0.984 87 T CA -0.479 61.580 62.100 -0.069 0.000 0.988 87 T CB 1.501 70.341 68.868 -0.047 0.000 1.040 87 T HN 0.498 nan 8.240 nan 0.000 0.528 88 G N -0.067 108.715 108.800 -0.031 0.000 2.625 88 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.214 88 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.214 88 G C 1.119 176.003 174.900 -0.026 0.000 1.132 88 G CA 0.254 45.340 45.100 -0.024 0.000 0.782 88 G HN 0.694 nan 8.290 nan 0.000 0.538 89 S N -0.576 115.104 115.700 -0.034 0.000 2.540 89 S HA 0.230 4.700 4.470 -0.000 0.000 0.218 89 S C 1.017 175.591 174.600 -0.043 0.000 0.977 89 S CA -0.291 57.891 58.200 -0.030 0.000 0.918 89 S CB 0.606 63.793 63.200 -0.023 0.000 0.806 89 S HN 0.234 nan 8.310 nan 0.000 0.496 90 S N 2.380 118.038 115.700 -0.070 0.000 2.505 90 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 90 S C -0.436 174.133 174.600 -0.051 0.000 1.274 90 S CA -0.266 57.879 58.200 -0.092 0.000 1.053 90 S CB 0.258 63.339 63.200 -0.197 0.000 0.919 90 S HN 0.341 nan 8.310 nan 0.000 0.490 91 K N 4.146 124.531 120.400 -0.025 0.000 2.581 91 K HA 0.183 4.503 4.320 -0.000 0.000 0.249 91 K C -1.445 175.178 176.600 0.038 0.000 0.966 91 K CA -0.744 55.552 56.287 0.016 0.000 0.811 91 K CB 0.973 33.477 32.500 0.007 0.000 1.223 91 K HN 0.705 nan 8.250 nan 0.000 0.438 92 Y N 5.659 125.947 120.300 -0.021 0.000 2.805 92 Y HA 0.002 4.552 4.550 -0.000 0.000 0.337 92 Y C -1.467 174.432 175.900 -0.001 0.000 1.252 92 Y CA -0.536 57.561 58.100 -0.005 0.000 1.515 92 Y CB 0.791 39.252 38.460 0.003 0.000 1.305 92 Y HN 0.513 nan 8.280 nan 0.000 0.600 93 P HA 0.080 nan 4.420 nan 0.000 0.256 93 P C -0.940 176.133 177.300 -0.379 0.000 1.384 93 P CA 0.364 62.776 63.100 -1.147 0.000 0.879 93 P CB -0.028 31.022 31.700 -1.084 0.000 1.403 94 N N 0.046 118.632 118.700 -0.190 0.000 3.209 94 N HA 0.100 4.840 4.740 -0.000 0.000 0.309 94 N C -0.258 175.230 175.510 -0.038 0.000 1.384 94 N CA -0.192 52.806 53.050 -0.087 0.000 1.173 94 N CB -0.560 37.887 38.487 -0.067 0.000 1.460 94 N HN 0.137 nan 8.380 nan 0.000 0.534 95 c N 1.185 119.790 118.600 0.008 0.000 2.642 95 c HA 0.486 5.056 4.570 -0.000 0.000 0.420 95 c C 1.058 175.130 174.090 -0.031 0.000 1.349 95 c CA -0.784 55.547 56.329 0.004 0.000 1.821 95 c CB -1.385 41.235 42.510 0.184 0.000 2.637 95 c HN 0.540 nan 8.230 nan 0.000 0.605 96 A N 3.178 125.859 122.820 -0.232 0.000 2.414 96 A HA 0.849 5.169 4.320 -0.000 0.000 0.306 96 A C -1.376 175.990 177.584 -0.362 0.000 1.054 96 A CA -0.413 51.542 52.037 -0.136 0.000 0.724 96 A CB 0.853 19.809 19.000 -0.074 0.000 1.267 96 A HN 0.803 nan 8.150 nan 0.000 0.418 97 Y N 0.716 121.041 120.300 0.042 0.000 2.545 97 Y HA 0.569 5.118 4.550 -0.001 0.000 0.348 97 Y C 0.213 176.147 175.900 0.056 0.000 1.002 97 Y CA -0.856 57.276 58.100 0.053 0.000 1.039 97 Y CB 2.048 40.549 38.460 0.069 0.000 1.271 97 Y HN 0.573 nan 8.280 nan 0.000 0.467 98 K N 1.415 121.942 120.400 0.211 0.000 2.159 98 K HA 0.455 4.775 4.320 -0.000 0.000 0.266 98 K C -1.135 175.567 176.600 0.170 0.000 0.975 98 K CA -0.278 56.096 56.287 0.145 0.000 0.865 98 K CB 1.419 33.975 32.500 0.093 0.000 1.087 98 K HN 0.790 nan 8.250 nan 0.000 0.446 99 T N 2.678 117.320 114.554 0.147 0.000 2.799 99 T HA 0.332 4.682 4.350 -0.000 0.000 0.286 99 T C -0.567 174.188 174.700 0.093 0.000 0.973 99 T CA -0.224 61.966 62.100 0.150 0.000 1.035 99 T CB 1.092 70.058 68.868 0.163 0.000 0.932 99 T HN 0.449 nan 8.240 nan 0.000 0.469 100 T N 3.983 118.589 114.554 0.086 0.000 2.879 100 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 100 T C -0.604 174.120 174.700 0.040 0.000 0.993 100 T CA -0.738 61.394 62.100 0.053 0.000 0.975 100 T CB 1.572 70.473 68.868 0.055 0.000 0.981 100 T HN 0.474 nan 8.240 nan 0.000 0.439 101 Q N 2.214 122.021 119.800 0.011 0.000 2.325 101 Q HA 0.704 5.044 4.340 -0.000 0.000 0.262 101 Q C -0.305 175.701 176.000 0.009 0.000 0.968 101 Q CA -0.741 55.062 55.803 -0.001 0.000 0.877 101 Q CB 1.728 30.434 28.738 -0.053 0.000 1.253 101 Q HN 0.630 nan 8.270 nan 0.000 0.448 102 V N -0.821 119.108 119.914 0.025 0.000 3.182 102 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 102 V C -1.125 174.982 176.094 0.022 0.000 1.240 102 V CA -1.096 61.217 62.300 0.022 0.000 1.063 102 V CB 2.486 34.327 31.823 0.030 0.000 1.076 102 V HN 0.687 nan 8.190 nan 0.000 0.446 103 E N 1.024 121.228 120.200 0.007 0.000 2.182 103 E HA 0.650 4.999 4.350 -0.000 0.000 0.258 103 E C -1.146 175.434 176.600 -0.032 0.000 0.879 103 E CA -0.649 55.743 56.400 -0.013 0.000 0.754 103 E CB 2.018 31.701 29.700 -0.028 0.000 1.162 103 E HN 0.664 nan 8.360 nan 0.000 0.419 104 K N 1.277 121.658 120.400 -0.032 0.000 2.495 104 K HA 0.427 4.747 4.320 -0.000 0.000 0.268 104 K C -0.760 175.794 176.600 -0.077 0.000 1.008 104 K CA -1.026 55.241 56.287 -0.034 0.000 0.882 104 K CB 1.696 34.234 32.500 0.062 0.000 1.443 104 K HN 0.428 nan 8.250 nan 0.000 0.447 105 H N 1.354 120.448 119.070 0.040 0.000 2.582 105 H HA 0.253 4.809 4.556 -0.000 0.000 0.345 105 H C 0.032 175.372 175.328 0.019 0.000 1.104 105 H CA -0.102 55.962 56.048 0.026 0.000 1.390 105 H CB 0.854 30.622 29.762 0.009 0.000 1.461 105 H HN 0.487 nan 8.280 nan 0.000 0.551 106 I N 0.238 120.874 120.570 0.109 0.000 2.525 106 I HA 0.511 4.680 4.170 -0.000 0.000 0.301 106 I C -0.537 175.499 176.117 -0.135 0.000 0.992 106 I CA -0.875 60.410 61.300 -0.026 0.000 1.162 106 I CB 1.537 39.564 38.000 0.045 0.000 1.332 106 I HN 0.314 nan 8.210 nan 0.000 0.458 107 I N 6.122 126.477 120.570 -0.359 0.000 2.418 107 I HA 0.523 4.692 4.170 -0.000 0.000 0.287 107 I C -0.460 175.407 176.117 -0.417 0.000 1.008 107 I CA -0.878 60.261 61.300 -0.267 0.000 1.104 107 I CB 1.958 39.842 38.000 -0.193 0.000 1.264 107 I HN 0.584 nan 8.210 nan 0.000 0.438 108 V N 2.616 122.417 119.914 -0.188 0.000 3.040 108 V HA 0.928 5.048 4.120 -0.000 0.000 0.312 108 V C -0.278 175.860 176.094 0.073 0.000 1.115 108 V CA -0.797 61.429 62.300 -0.123 0.000 0.998 108 V CB 1.783 33.558 31.823 -0.081 0.000 1.042 108 V HN 0.736 nan 8.190 nan 0.000 0.433 109 A N 1.699 124.611 122.820 0.153 0.000 2.290 109 A HA 0.756 5.076 4.320 -0.000 0.000 0.310 109 A C -0.070 177.607 177.584 0.154 0.000 1.202 109 A CA -0.317 51.828 52.037 0.181 0.000 0.837 109 A CB 0.332 19.444 19.000 0.187 0.000 1.139 109 A HN 1.179 nan 8.150 nan 0.000 0.509 110 c N 1.545 120.249 118.600 0.174 0.000 2.411 110 c HA 0.970 5.540 4.570 -0.000 0.000 0.330 110 c C 0.869 175.012 174.090 0.088 0.000 1.224 110 c CA 0.085 56.475 56.329 0.101 0.000 1.770 110 c CB 0.943 43.470 42.510 0.029 0.000 2.297 110 c HN 1.207 nan 8.230 nan 0.000 0.507 111 G N 0.261 109.092 108.800 0.050 0.000 2.649 111 G HA2 0.807 4.767 3.960 -0.000 0.000 0.290 111 G HA3 0.807 4.767 3.960 -0.000 0.000 0.290 111 G C -0.508 174.406 174.900 0.023 0.000 1.426 111 G CA 0.434 45.557 45.100 0.039 0.000 0.794 111 G HN 1.816 nan 8.290 nan 0.000 0.483 112 G N -0.852 107.958 108.800 0.018 0.000 2.757 112 G HA2 0.208 4.168 3.960 -0.000 0.000 0.638 112 G HA3 0.208 4.168 3.960 -0.000 0.000 0.638 112 G C -0.636 174.268 174.900 0.007 0.000 1.344 112 G CA 0.055 45.161 45.100 0.011 0.000 0.855 112 G HN 0.874 nan 8.290 nan 0.000 0.537 113 K N 1.146 121.548 120.400 0.004 0.000 2.668 113 K HA 0.443 4.762 4.320 -0.000 0.000 0.246 113 K C -1.664 174.936 176.600 -0.001 0.000 0.976 113 K CA -1.229 55.059 56.287 0.001 0.000 0.902 113 K CB 1.433 33.935 32.500 0.002 0.000 1.172 113 K HN 0.738 nan 8.250 nan 0.000 0.452 114 P HA 0.039 nan 4.420 nan 0.000 0.271 114 P C -0.498 176.794 177.300 -0.012 0.000 1.233 114 P CA -0.413 62.681 63.100 -0.010 0.000 0.789 114 P CB 1.003 32.696 31.700 -0.012 0.000 0.951 115 S N 0.077 115.763 115.700 -0.023 0.000 2.455 115 S HA 0.355 4.825 4.470 -0.000 0.000 0.278 115 S C 0.148 174.722 174.600 -0.043 0.000 1.216 115 S CA -0.641 57.541 58.200 -0.030 0.000 1.055 115 S CB -0.734 62.437 63.200 -0.049 0.000 0.939 115 S HN 0.392 nan 8.310 nan 0.000 0.494 116 V N 3.540 123.441 119.914 -0.022 0.000 3.040 116 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 116 V C -2.998 173.098 176.094 0.002 0.000 1.115 116 V CA -3.106 59.184 62.300 -0.017 0.000 0.998 116 V CB 1.280 33.101 31.823 -0.003 0.000 1.042 116 V HN 0.475 nan 8.190 nan 0.000 0.433 117 P HA 0.255 nan 4.420 nan 0.000 0.267 117 P C 0.385 177.720 177.300 0.059 0.000 1.205 117 P CA 0.224 63.347 63.100 0.038 0.000 0.765 117 P CB 0.885 32.608 31.700 0.039 0.000 0.828 118 V N -0.093 119.875 119.914 0.090 0.000 3.330 118 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 118 V C -0.193 176.008 176.094 0.178 0.000 1.481 118 V CA -0.052 62.309 62.300 0.101 0.000 1.068 118 V CB -0.966 30.905 31.823 0.079 0.000 0.935 118 V HN 0.658 nan 8.190 nan 0.000 0.453 119 H N -0.330 118.771 119.070 0.051 0.000 3.136 119 H HA 0.466 5.022 4.556 -0.000 0.000 0.313 119 H C -2.228 173.152 175.328 0.087 0.000 1.103 119 H CA -0.599 55.488 56.048 0.065 0.000 1.437 119 H CB 1.341 31.125 29.762 0.037 0.000 2.063 119 H HN 0.143 nan 8.280 nan 0.000 0.495 120 F N 4.743 124.334 119.950 -0.597 0.000 2.404 120 F HA 0.251 4.778 4.527 0.000 0.000 0.358 120 F C 0.536 175.892 175.800 -0.740 0.000 1.120 120 F CA -0.151 57.575 58.000 -0.457 0.000 1.144 120 F CB 1.070 39.892 39.000 -0.297 0.000 1.133 120 F HN 0.805 nan 8.300 nan 0.000 0.495 121 D N 3.636 123.642 120.400 -0.657 0.000 2.259 121 D HA 0.391 5.031 4.640 -0.000 0.000 0.216 121 D C -0.195 176.007 176.300 -0.164 0.000 0.961 121 D CA 1.149 55.004 54.000 -0.241 0.000 0.878 121 D CB 0.466 41.266 40.800 -0.000 0.000 1.009 121 D HN 0.640 nan 8.370 nan 0.000 0.490 122 A N -1.166 121.423 122.820 -0.384 0.000 2.490 122 A HA 0.554 4.874 4.320 -0.000 0.000 0.292 122 A C -1.438 176.038 177.584 -0.180 0.000 1.047 122 A CA -0.236 51.733 52.037 -0.114 0.000 0.632 122 A CB 0.514 19.491 19.000 -0.038 0.000 1.323 122 A HN 0.234 nan 8.150 nan 0.000 0.448 123 S N -0.727 115.004 115.700 0.052 0.000 2.548 123 S HA 0.866 5.335 4.470 -0.000 0.000 0.286 123 S C -0.601 174.051 174.600 0.086 0.000 1.098 123 S CA -0.023 58.234 58.200 0.094 0.000 0.930 123 S CB 1.187 64.528 63.200 0.235 0.000 1.070 123 S HN 2.406 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.980 119.914 0.111 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.369 62.300 0.115 0.000 1.235 124 V CB 0.000 31.861 31.823 0.063 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556