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 3bco_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSAS SSSNYcNQMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT 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 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.297 122.505 120.200 0.014 0.000 2.529 2 E HA 0.050 4.400 4.350 -0.001 0.000 0.259 2 E C -0.196 176.417 176.600 0.021 0.000 0.966 2 E CA 0.129 56.539 56.400 0.016 0.000 0.937 2 E CB 0.560 30.268 29.700 0.014 0.000 0.923 2 E HN 0.631 nan 8.360 nan 0.000 0.468 3 S N 3.258 118.972 115.700 0.023 0.000 2.593 3 S HA 0.245 4.714 4.470 -0.001 0.000 0.269 3 S C 1.130 175.755 174.600 0.041 0.000 1.334 3 S CA -0.193 58.023 58.200 0.027 0.000 1.015 3 S CB 1.696 64.910 63.200 0.023 0.000 0.912 3 S HN 0.637 nan 8.310 nan 0.000 0.541 4 A N 2.453 125.298 122.820 0.043 0.000 1.940 4 A HA 0.118 4.438 4.320 -0.001 0.000 0.219 4 A C 2.392 180.034 177.584 0.096 0.000 1.176 4 A CA 1.819 53.895 52.037 0.064 0.000 0.631 4 A CB -1.631 17.397 19.000 0.047 0.000 0.814 4 A HN 1.386 nan 8.150 nan 0.000 0.446 5 A N -0.275 122.584 122.820 0.066 0.000 1.930 5 A HA 0.218 4.537 4.320 -0.001 0.000 0.217 5 A C 2.482 180.141 177.584 0.125 0.000 1.175 5 A CA 1.882 53.967 52.037 0.080 0.000 0.627 5 A CB -0.918 18.100 19.000 0.030 0.000 0.815 5 A HN 1.011 nan 8.150 nan 0.000 0.443 6 A N -0.047 122.822 122.820 0.082 0.000 1.902 6 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 6 A C 2.144 179.772 177.584 0.073 0.000 1.181 6 A CA 1.958 54.035 52.037 0.066 0.000 0.623 6 A CB -0.460 18.562 19.000 0.036 0.000 0.818 6 A HN 0.540 nan 8.150 nan 0.000 0.443 7 K N -1.563 118.884 120.400 0.078 0.000 2.097 7 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 7 K C 1.811 178.449 176.600 0.063 0.000 1.049 7 K CA 1.614 57.931 56.287 0.051 0.000 0.933 7 K CB -0.319 32.214 32.500 0.055 0.000 0.717 7 K HN 0.414 nan 8.250 nan 0.000 0.442 8 F N 2.237 122.208 119.950 0.035 0.000 2.134 8 F HA -0.139 4.386 4.527 -0.003 0.000 0.299 8 F C 1.852 177.694 175.800 0.071 0.000 1.097 8 F CA 1.657 59.722 58.000 0.108 0.000 1.264 8 F CB 0.027 39.097 39.000 0.117 0.000 1.001 8 F HN 0.119 nan 8.300 nan 0.000 0.479 9 E N -0.096 120.237 120.200 0.222 0.000 2.077 9 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 9 E C 2.327 178.903 176.600 -0.040 0.000 0.989 9 E CA 1.151 57.617 56.400 0.110 0.000 0.800 9 E CB -0.288 29.486 29.700 0.124 0.000 0.746 9 E HN 0.406 nan 8.360 nan 0.000 0.452 10 R N 1.083 121.549 120.500 -0.055 0.000 2.062 10 R HA -0.166 4.174 4.340 -0.001 0.000 0.231 10 R C 2.185 178.367 176.300 -0.197 0.000 1.136 10 R CA 1.604 57.645 56.100 -0.097 0.000 0.948 10 R CB 0.022 30.280 30.300 -0.070 0.000 0.845 10 R HN 0.167 nan 8.270 nan 0.000 0.430 11 Q N -1.389 118.213 119.800 -0.331 0.000 2.230 11 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 11 Q C 0.983 176.495 176.000 -0.814 0.000 0.963 11 Q CA 0.959 56.403 55.803 -0.598 0.000 0.866 11 Q CB 0.345 28.591 28.738 -0.820 0.000 0.931 11 Q HN 0.595 nan 8.270 nan 0.000 0.452 12 H N -2.208 116.610 119.070 -0.419 0.000 3.360 12 H HA 0.251 4.807 4.556 0.001 0.000 0.262 12 H C 0.004 175.155 175.328 -0.295 0.000 1.149 12 H CA 0.016 55.783 56.048 -0.469 0.000 1.181 12 H CB 0.897 30.094 29.762 -0.941 0.000 1.564 12 H HN 0.089 nan 8.280 nan 0.000 0.565 13 M N 1.416 120.948 119.600 -0.114 0.000 2.205 13 M HA 0.224 4.704 4.480 -0.001 0.000 0.344 13 M C -0.595 175.696 176.300 -0.015 0.000 1.085 13 M CA -0.226 55.067 55.300 -0.013 0.000 1.001 13 M CB 1.713 34.347 32.600 0.057 0.000 1.626 13 M HN -0.018 nan 8.290 nan 0.000 0.442 14 D N 1.908 122.308 120.400 -0.000 0.000 2.714 14 D HA 0.233 4.872 4.640 -0.001 0.000 0.264 14 D C -0.877 175.428 176.300 0.009 0.000 1.231 14 D CA 0.007 54.005 54.000 -0.003 0.000 0.802 14 D CB 0.801 41.592 40.800 -0.013 0.000 1.319 14 D HN 0.375 nan 8.370 nan 0.000 0.528 15 S N 0.449 116.158 115.700 0.016 0.000 2.568 15 S HA 0.668 5.138 4.470 -0.001 0.000 0.282 15 S C 0.690 175.298 174.600 0.013 0.000 1.338 15 S CA 0.490 58.701 58.200 0.019 0.000 1.045 15 S CB 1.221 64.434 63.200 0.023 0.000 0.873 15 S HN 0.718 nan 8.310 nan 0.000 0.516 16 G N 1.885 110.693 108.800 0.013 0.000 2.368 16 G HA2 0.067 4.027 3.960 -0.001 0.000 0.302 16 G HA3 0.067 4.027 3.960 -0.001 0.000 0.302 16 G C -0.273 174.634 174.900 0.011 0.000 1.329 16 G CA -0.744 44.363 45.100 0.012 0.000 0.935 16 G HN 0.568 nan 8.290 nan 0.000 0.590 17 N N -0.999 117.707 118.700 0.011 0.000 2.508 17 N HA 0.121 4.861 4.740 -0.001 0.000 0.186 17 N C 1.073 176.589 175.510 0.010 0.000 1.034 17 N CA 0.513 53.569 53.050 0.010 0.000 0.885 17 N CB 0.437 38.930 38.487 0.009 0.000 1.135 17 N HN 0.275 nan 8.380 nan 0.000 0.435 18 S N 1.079 116.786 115.700 0.012 0.000 2.979 18 S HA 0.362 4.831 4.470 -0.001 0.000 0.210 18 S C 1.033 175.641 174.600 0.013 0.000 1.364 18 S CA -0.427 57.781 58.200 0.012 0.000 1.208 18 S CB 0.429 63.638 63.200 0.015 0.000 1.167 18 S HN 0.365 nan 8.310 nan 0.000 0.519 19 A N 2.587 125.413 122.820 0.010 0.000 1.873 19 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 19 A C 2.152 179.740 177.584 0.007 0.000 1.269 19 A CA 2.500 54.541 52.037 0.007 0.000 0.671 19 A CB -1.177 17.826 19.000 0.004 0.000 0.842 19 A HN 0.785 nan 8.150 nan 0.000 0.460 20 S N -0.729 114.975 115.700 0.006 0.000 2.710 20 S HA 0.284 4.753 4.470 -0.001 0.000 0.224 20 S C 0.655 175.264 174.600 0.016 0.000 0.948 20 S CA 0.501 58.706 58.200 0.008 0.000 0.949 20 S CB -0.662 62.540 63.200 0.002 0.000 0.778 20 S HN 0.600 nan 8.310 nan 0.000 0.498 21 S N 2.146 117.858 115.700 0.020 0.000 2.549 21 S HA 0.161 4.631 4.470 -0.001 0.000 0.286 21 S C 1.518 176.143 174.600 0.041 0.000 1.314 21 S CA 0.079 58.293 58.200 0.024 0.000 1.062 21 S CB 0.540 63.755 63.200 0.024 0.000 0.865 21 S HN 0.659 nan 8.310 nan 0.000 0.498 22 S N 3.317 119.037 115.700 0.034 0.000 2.442 22 S HA -0.130 4.339 4.470 -0.001 0.000 0.236 22 S C 1.851 176.500 174.600 0.082 0.000 1.007 22 S CA 1.201 59.431 58.200 0.050 0.000 0.965 22 S CB -0.824 62.374 63.200 -0.003 0.000 0.773 22 S HN 0.944 nan 8.310 nan 0.000 0.504 23 S N 1.452 117.190 115.700 0.063 0.000 2.507 23 S HA 0.037 4.507 4.470 -0.001 0.000 0.235 23 S C 1.282 175.941 174.600 0.098 0.000 0.988 23 S CA 0.936 59.181 58.200 0.074 0.000 0.944 23 S CB -0.673 62.558 63.200 0.051 0.000 0.762 23 S HN 0.610 nan 8.310 nan 0.000 0.526 24 N N -0.252 118.504 118.700 0.094 0.000 2.299 24 N HA 0.234 4.974 4.740 -0.001 0.000 0.187 24 N C 0.941 176.503 175.510 0.087 0.000 1.099 24 N CA -0.035 53.063 53.050 0.081 0.000 0.867 24 N CB -0.233 38.282 38.487 0.046 0.000 0.974 24 N HN 0.480 nan 8.380 nan 0.000 0.477 25 Y N 0.859 121.158 120.300 -0.002 0.000 2.014 25 Y HA -0.431 4.118 4.550 -0.001 0.000 0.272 25 Y C 2.086 177.965 175.900 -0.035 0.000 1.164 25 Y CA 1.780 59.859 58.100 -0.036 0.000 1.114 25 Y CB -0.631 37.806 38.460 -0.038 0.000 0.961 25 Y HN 0.112 nan 8.280 nan 0.000 0.489 26 c N 1.074 119.748 118.600 0.124 0.000 2.413 26 c HA -0.224 4.346 4.570 -0.001 0.000 0.276 26 c C 2.553 176.625 174.090 -0.029 0.000 1.248 26 c CA 1.350 57.700 56.329 0.035 0.000 1.742 26 c CB -1.461 41.153 42.510 0.173 0.000 2.017 26 c HN 0.664 nan 8.230 nan 0.000 0.481 27 N N 0.612 119.370 118.700 0.096 0.000 2.120 27 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 27 N C 1.795 177.313 175.510 0.014 0.000 1.024 27 N CA 1.429 54.567 53.050 0.147 0.000 0.852 27 N CB -0.471 38.091 38.487 0.125 0.000 1.003 27 N HN 0.693 nan 8.380 nan 0.000 0.424 28 Q N -0.320 119.426 119.800 -0.089 0.000 2.083 28 Q HA 0.090 4.429 4.340 -0.001 0.000 0.198 28 Q C 2.017 177.876 176.000 -0.235 0.000 0.969 28 Q CA 0.796 56.513 55.803 -0.144 0.000 0.838 28 Q CB 0.034 28.677 28.738 -0.159 0.000 0.900 28 Q HN 0.254 nan 8.270 nan 0.000 0.436 29 M N -0.139 119.197 119.600 -0.441 0.000 2.156 29 M HA -0.070 4.410 4.480 -0.001 0.000 0.264 29 M C 2.064 178.257 176.300 -0.179 0.000 1.067 29 M CA 1.242 56.222 55.300 -0.534 0.000 1.131 29 M CB -0.525 31.325 32.600 -1.250 0.000 1.368 29 M HN 0.305 nan 8.290 nan 0.000 0.416 30 M N -0.735 118.809 119.600 -0.093 0.000 2.149 30 M HA -0.232 4.248 4.480 -0.001 0.000 0.261 30 M C 2.570 178.876 176.300 0.010 0.000 1.064 30 M CA 1.345 56.622 55.300 -0.038 0.000 1.102 30 M CB -1.752 30.649 32.600 -0.331 0.000 1.369 30 M HN 0.500 nan 8.290 nan 0.000 0.408 31 C N -0.404 118.897 119.300 0.002 0.000 2.476 31 C HA -0.139 4.320 4.460 -0.001 0.000 0.278 31 C C 3.228 178.216 174.990 -0.003 0.000 1.274 31 C CA 1.116 60.148 59.018 0.023 0.000 1.713 31 C CB -1.218 26.532 27.740 0.017 0.000 2.039 31 C HN 0.727 nan 8.230 nan 0.000 0.484 32 C N 2.118 121.391 119.300 -0.046 0.000 2.413 32 C HA -0.019 4.440 4.460 -0.001 0.000 0.276 32 C C 2.610 177.590 174.990 -0.017 0.000 1.236 32 C CA 1.108 60.095 59.018 -0.051 0.000 1.735 32 C CB -1.482 26.195 27.740 -0.105 0.000 2.031 32 C HN 0.652 nan 8.230 nan 0.000 0.474 33 R N 0.930 121.436 120.500 0.009 0.000 2.346 33 R HA 0.089 4.429 4.340 -0.001 0.000 0.225 33 R C 0.804 177.130 176.300 0.044 0.000 0.987 33 R CA 0.181 56.314 56.100 0.056 0.000 1.106 33 R CB -0.985 29.416 30.300 0.168 0.000 1.090 33 R HN 0.727 nan 8.270 nan 0.000 0.502 34 K N -0.504 119.915 120.400 0.031 0.000 3.129 34 K HA -0.194 4.125 4.320 -0.001 0.000 0.273 34 K C 0.271 176.890 176.600 0.032 0.000 1.123 34 K CA 0.950 57.257 56.287 0.032 0.000 0.800 34 K CB -1.584 30.930 32.500 0.024 0.000 1.238 34 K HN 0.200 nan 8.250 nan 0.000 0.492 35 M N 0.365 119.985 119.600 0.034 0.000 2.549 35 M HA 0.005 4.484 4.480 -0.001 0.000 0.273 35 M C 1.071 177.417 176.300 0.077 0.000 1.213 35 M CA 0.603 55.917 55.300 0.024 0.000 0.976 35 M CB 0.372 32.954 32.600 -0.031 0.000 1.457 35 M HN 0.308 nan 8.290 nan 0.000 0.485 36 T N -4.575 110.044 114.554 0.108 0.000 3.111 36 T HA 0.260 4.610 4.350 -0.001 0.000 0.284 36 T C 0.354 175.170 174.700 0.192 0.000 0.983 36 T CA -0.380 61.830 62.100 0.183 0.000 0.900 36 T CB 0.275 69.279 68.868 0.228 0.000 1.132 36 T HN 0.060 nan 8.240 nan 0.000 0.531 37 Q N 1.206 121.066 119.800 0.100 0.000 2.304 37 Q HA 0.582 4.922 4.340 -0.001 0.000 0.260 37 Q C 1.480 177.444 176.000 -0.059 0.000 0.965 37 Q CA 1.372 57.225 55.803 0.083 0.000 0.898 37 Q CB 0.732 29.501 28.738 0.050 0.000 1.196 37 Q HN 0.468 nan 8.270 nan 0.000 0.402 38 G N 1.324 110.053 108.800 -0.118 0.000 2.435 38 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.245 38 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.245 38 G C 0.029 174.333 174.900 -0.994 0.000 1.073 38 G CA 0.925 45.806 45.100 -0.366 0.000 0.638 38 G HN 0.740 nan 8.290 nan 0.000 0.521 39 K N -1.081 118.797 120.400 -0.870 0.000 2.755 39 K HA 0.466 4.786 4.320 -0.001 0.000 0.294 39 K C -1.203 175.288 176.600 -0.181 0.000 1.060 39 K CA -0.150 55.680 56.287 -0.762 0.000 0.845 39 K CB 0.137 32.407 32.500 -0.383 0.000 1.539 39 K HN 0.539 nan 8.250 nan 0.000 0.379 40 c N 1.692 120.292 118.600 -0.001 0.000 2.303 40 c HA 0.417 4.986 4.570 -0.001 0.000 0.341 40 c C 0.467 174.636 174.090 0.132 0.000 1.244 40 c CA -0.594 55.819 56.329 0.139 0.000 1.765 40 c CB -0.417 42.153 42.510 0.101 0.000 2.379 40 c HN 0.711 nan 8.230 nan 0.000 0.530 41 K N 6.045 126.547 120.400 0.169 0.000 2.447 41 K HA 0.049 4.369 4.320 -0.001 0.000 0.281 41 K C -0.988 175.734 176.600 0.204 0.000 1.031 41 K CA -0.681 55.672 56.287 0.111 0.000 1.019 41 K CB 0.858 33.380 32.500 0.037 0.000 0.918 41 K HN 0.430 nan 8.250 nan 0.000 0.476 42 P HA -0.154 nan 4.420 nan 0.000 0.213 42 P C 0.005 177.408 177.300 0.172 0.000 1.170 42 P CA 0.930 64.112 63.100 0.136 0.000 0.898 42 P CB 0.224 31.965 31.700 0.068 0.000 0.787 43 V N -0.190 119.773 119.914 0.081 0.000 2.823 43 V HA 0.537 4.657 4.120 -0.001 0.000 0.312 43 V C -0.517 175.527 176.094 -0.084 0.000 1.072 43 V CA -0.523 61.794 62.300 0.029 0.000 0.937 43 V CB 1.622 33.459 31.823 0.023 0.000 1.013 43 V HN 0.143 nan 8.190 nan 0.000 0.430 44 N N 0.862 119.452 118.700 -0.183 0.000 2.446 44 N HA 0.566 5.305 4.740 -0.001 0.000 0.272 44 N C -1.382 173.830 175.510 -0.496 0.000 1.127 44 N CA -0.297 52.524 53.050 -0.383 0.000 0.896 44 N CB 2.430 40.622 38.487 -0.492 0.000 1.658 44 N HN 0.615 nan 8.380 nan 0.000 0.483 45 T N 2.185 116.288 114.554 -0.751 0.000 2.824 45 T HA 0.516 4.866 4.350 -0.001 0.000 0.282 45 T C -1.180 173.019 174.700 -0.834 0.000 0.993 45 T CA -0.207 61.414 62.100 -0.797 0.000 0.967 45 T CB 0.272 68.376 68.868 -1.274 0.000 0.960 45 T HN 0.256 nan 8.240 nan 0.000 0.441 46 F N 2.008 121.737 119.950 -0.369 0.000 2.411 46 F HA 0.509 5.036 4.527 0.000 0.000 0.352 46 F C 0.165 175.662 175.800 -0.505 0.000 1.123 46 F CA -0.960 56.847 58.000 -0.321 0.000 1.044 46 F CB 1.287 40.218 39.000 -0.114 0.000 1.135 46 F HN 0.197 nan 8.300 nan 0.000 0.461 47 V N 4.285 124.084 119.914 -0.192 0.000 2.465 47 V HA 0.139 4.258 4.120 -0.001 0.000 0.279 47 V C 0.579 176.528 176.094 -0.242 0.000 1.045 47 V CA -0.522 61.657 62.300 -0.202 0.000 0.938 47 V CB 0.942 32.771 31.823 0.010 0.000 0.986 47 V HN 0.720 nan 8.190 nan 0.000 0.467 48 H N 1.603 120.705 119.070 0.053 0.000 2.529 48 H HA 0.286 4.842 4.556 -0.000 0.000 0.277 48 H C 0.630 175.970 175.328 0.021 0.000 1.004 48 H CA -0.208 55.856 56.048 0.026 0.000 1.167 48 H CB 0.528 30.280 29.762 -0.016 0.000 1.445 48 H HN 0.583 nan 8.280 nan 0.000 0.554 49 E N 0.850 121.107 120.200 0.094 0.000 2.385 49 E HA 0.074 4.423 4.350 -0.001 0.000 0.254 49 E C 0.360 176.994 176.600 0.057 0.000 1.228 49 E CA -0.339 56.101 56.400 0.066 0.000 0.956 49 E CB 0.990 30.718 29.700 0.046 0.000 1.116 49 E HN -0.002 nan 8.360 nan 0.000 0.507 50 S N 0.169 115.894 115.700 0.041 0.000 2.562 50 S HA -0.025 4.444 4.470 -0.001 0.000 0.281 50 S C 1.264 175.884 174.600 0.032 0.000 1.333 50 S CA -0.513 57.707 58.200 0.034 0.000 1.052 50 S CB 0.216 63.430 63.200 0.024 0.000 0.884 50 S HN 0.455 nan 8.310 nan 0.000 0.506 51 L N 6.128 127.369 121.223 0.031 0.000 2.042 51 L HA -0.019 4.321 4.340 -0.001 0.000 0.210 51 L C 2.437 179.318 176.870 0.019 0.000 1.076 51 L CA 2.667 57.524 54.840 0.028 0.000 0.749 51 L CB -1.359 40.716 42.059 0.026 0.000 0.893 51 L HN 0.868 nan 8.230 nan 0.000 0.432 52 A N -0.941 121.887 122.820 0.014 0.000 1.902 52 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 52 A C 1.978 179.566 177.584 0.006 0.000 1.181 52 A CA 1.982 54.023 52.037 0.007 0.000 0.623 52 A CB -0.889 18.115 19.000 0.006 0.000 0.818 52 A HN 0.535 nan 8.150 nan 0.000 0.443 53 D N -0.571 119.837 120.400 0.013 0.000 2.117 53 D HA -0.079 4.561 4.640 -0.001 0.000 0.198 53 D C 1.974 178.283 176.300 0.015 0.000 0.982 53 D CA 1.332 55.340 54.000 0.014 0.000 0.828 53 D CB -0.241 40.571 40.800 0.019 0.000 0.967 53 D HN 0.207 nan 8.370 nan 0.000 0.464 54 V N 0.689 120.616 119.914 0.021 0.000 2.427 54 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 54 V C 2.124 178.221 176.094 0.005 0.000 1.051 54 V CA 1.392 63.707 62.300 0.024 0.000 1.048 54 V CB -0.328 31.520 31.823 0.042 0.000 0.666 54 V HN 0.178 nan 8.190 nan 0.000 0.456 55 K N 0.555 120.953 120.400 -0.002 0.000 2.148 55 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 55 K C 2.286 178.860 176.600 -0.044 0.000 1.050 55 K CA 1.311 57.585 56.287 -0.023 0.000 0.942 55 K CB -0.394 32.095 32.500 -0.018 0.000 0.724 55 K HN 0.464 nan 8.250 nan 0.000 0.446 56 A N 1.216 124.019 122.820 -0.028 0.000 1.978 56 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 56 A C 2.296 179.853 177.584 -0.045 0.000 1.170 56 A CA 1.319 53.336 52.037 -0.033 0.000 0.636 56 A CB -0.675 18.318 19.000 -0.012 0.000 0.810 56 A HN 0.076 nan 8.150 nan 0.000 0.448 57 V N -0.806 119.090 119.914 -0.030 0.000 2.453 57 V HA -0.365 3.754 4.120 -0.001 0.000 0.252 57 V C 2.479 178.519 176.094 -0.091 0.000 1.068 57 V CA 1.962 64.253 62.300 -0.015 0.000 1.070 57 V CB -1.329 30.500 31.823 0.011 0.000 0.664 57 V HN 0.716 nan 8.190 nan 0.000 0.461 58 c N 0.810 119.288 118.600 -0.204 0.000 2.409 58 c HA -0.081 4.489 4.570 -0.001 0.000 0.288 58 c C 2.564 176.275 174.090 -0.632 0.000 1.395 58 c CA 1.353 57.368 56.329 -0.522 0.000 1.792 58 c CB -1.390 40.902 42.510 -0.362 0.000 1.847 58 c HN 0.759 nan 8.230 nan 0.000 0.534 59 S N -1.621 113.920 115.700 -0.265 0.000 2.602 59 S HA 0.242 4.712 4.470 -0.001 0.000 0.240 59 S C 0.278 174.869 174.600 -0.014 0.000 0.992 59 S CA -0.369 57.745 58.200 -0.143 0.000 0.971 59 S CB 0.035 63.183 63.200 -0.086 0.000 0.855 59 S HN 0.698 nan 8.310 nan 0.000 0.481 60 Q N 1.475 121.297 119.800 0.037 0.000 2.963 60 Q HA 0.388 4.727 4.340 -0.001 0.000 0.196 60 Q C -0.267 175.848 176.000 0.191 0.000 1.137 60 Q CA -0.813 55.051 55.803 0.101 0.000 0.567 60 Q CB 0.278 29.063 28.738 0.078 0.000 4.889 60 Q HN 0.286 nan 8.270 nan 0.000 0.337 61 K N 1.893 122.374 120.400 0.135 0.000 2.402 61 K HA 0.017 4.337 4.320 -0.001 0.000 0.285 61 K C -0.779 175.843 176.600 0.038 0.000 1.054 61 K CA 0.017 56.351 56.287 0.079 0.000 1.001 61 K CB 0.413 32.921 32.500 0.014 0.000 0.946 61 K HN 0.116 nan 8.250 nan 0.000 0.473 62 K N 3.751 124.111 120.400 -0.067 0.000 2.339 62 K HA 0.126 4.445 4.320 -0.001 0.000 0.286 62 K C -0.904 175.531 176.600 -0.275 0.000 1.050 62 K CA -0.387 55.665 56.287 -0.392 0.000 0.956 62 K CB 0.678 32.986 32.500 -0.320 0.000 0.990 62 K HN 0.392 nan 8.250 nan 0.000 0.475 63 V N -0.024 119.696 119.914 -0.324 0.000 3.159 63 V HA 0.545 4.665 4.120 -0.001 0.000 0.308 63 V C -0.502 175.479 176.094 -0.188 0.000 1.190 63 V CA -1.071 61.114 62.300 -0.192 0.000 1.037 63 V CB 1.807 33.550 31.823 -0.132 0.000 1.060 63 V HN 0.688 nan 8.190 nan 0.000 0.437 64 T N 1.633 116.113 114.554 -0.124 0.000 2.832 64 T HA 0.365 4.715 4.350 -0.001 0.000 0.296 64 T C 0.246 174.902 174.700 -0.073 0.000 0.968 64 T CA -0.057 61.985 62.100 -0.097 0.000 1.107 64 T CB 0.515 69.341 68.868 -0.070 0.000 0.916 64 T HN 0.975 nan 8.240 nan 0.000 0.517 65 c N 3.143 121.708 118.600 -0.059 0.000 2.705 65 c HA 0.132 4.702 4.570 -0.001 0.000 0.382 65 c C 2.343 176.422 174.090 -0.017 0.000 1.322 65 c CA -0.573 55.739 56.329 -0.028 0.000 2.290 65 c CB -0.081 42.423 42.510 -0.010 0.000 2.650 65 c HN 0.994 nan 8.230 nan 0.000 0.695 66 K N 0.957 121.359 120.400 0.004 0.000 2.147 66 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 66 K C 1.351 177.955 176.600 0.006 0.000 1.049 66 K CA 1.935 58.227 56.287 0.009 0.000 0.936 66 K CB -0.054 32.464 32.500 0.030 0.000 0.722 66 K HN 0.868 nan 8.250 nan 0.000 0.446 67 D N -1.711 118.692 120.400 0.005 0.000 2.328 67 D HA 0.051 4.691 4.640 -0.001 0.000 0.226 67 D C 0.949 177.237 176.300 -0.021 0.000 1.066 67 D CA 0.705 54.700 54.000 -0.009 0.000 0.861 67 D CB 0.291 41.078 40.800 -0.021 0.000 0.912 67 D HN 0.298 nan 8.370 nan 0.000 0.521 68 G N -0.141 108.646 108.800 -0.022 0.000 2.176 68 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.253 68 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.253 68 G C 0.208 175.087 174.900 -0.034 0.000 0.979 68 G CA 0.129 45.212 45.100 -0.027 0.000 0.641 68 G HN 0.483 nan 8.290 nan 0.000 0.530 69 Q N 0.253 120.030 119.800 -0.038 0.000 2.443 69 Q HA 0.499 4.839 4.340 -0.001 0.000 0.232 69 Q C 1.068 177.040 176.000 -0.047 0.000 1.026 69 Q CA 0.768 56.546 55.803 -0.041 0.000 0.924 69 Q CB 0.535 29.244 28.738 -0.048 0.000 1.256 69 Q HN 0.452 nan 8.270 nan 0.000 0.519 70 T N -1.252 113.273 114.554 -0.048 0.000 3.316 70 T HA 0.196 4.546 4.350 -0.001 0.000 0.253 70 T C -0.106 174.546 174.700 -0.080 0.000 0.995 70 T CA -0.658 61.399 62.100 -0.071 0.000 1.031 70 T CB -0.334 68.498 68.868 -0.061 0.000 1.125 70 T HN 0.645 nan 8.240 nan 0.000 0.539 71 N N -0.201 118.465 118.700 -0.057 0.000 2.451 71 N HA 0.169 4.908 4.740 -0.001 0.000 0.271 71 N C -0.633 174.896 175.510 0.032 0.000 1.410 71 N CA -0.357 52.699 53.050 0.009 0.000 0.884 71 N CB -0.380 38.153 38.487 0.077 0.000 1.332 71 N HN 0.285 nan 8.380 nan 0.000 0.498 72 c N 0.862 119.374 118.600 -0.146 0.000 2.366 72 c HA 0.640 5.210 4.570 -0.001 0.000 0.345 72 c C -0.725 173.150 174.090 -0.358 0.000 1.209 72 c CA -0.153 56.120 56.329 -0.094 0.000 2.050 72 c CB -0.337 42.129 42.510 -0.073 0.000 2.359 72 c HN 0.401 nan 8.230 nan 0.000 0.527 73 Y N 0.621 120.894 120.300 -0.044 0.000 2.524 73 Y HA 0.522 5.072 4.550 -0.001 0.000 0.347 73 Y C -0.061 175.803 175.900 -0.059 0.000 1.005 73 Y CA -0.601 57.474 58.100 -0.042 0.000 1.025 73 Y CB 1.194 39.636 38.460 -0.030 0.000 1.275 73 Y HN 0.591 nan 8.280 nan 0.000 0.460 74 Q N 1.621 121.471 119.800 0.083 0.000 2.337 74 Q HA 0.533 4.872 4.340 -0.001 0.000 0.266 74 Q C -0.731 175.312 176.000 0.072 0.000 1.023 74 Q CA -0.917 54.906 55.803 0.033 0.000 0.829 74 Q CB 1.614 30.340 28.738 -0.020 0.000 1.306 74 Q HN 0.843 nan 8.270 nan 0.000 0.449 75 S N 3.126 118.880 115.700 0.089 0.000 2.560 75 S HA 0.099 4.568 4.470 -0.001 0.000 0.284 75 S C 0.705 175.421 174.600 0.193 0.000 1.327 75 S CA -0.524 57.748 58.200 0.120 0.000 1.055 75 S CB 1.013 64.277 63.200 0.107 0.000 0.868 75 S HN 0.642 nan 8.310 nan 0.000 0.506 76 K N 1.587 122.074 120.400 0.144 0.000 2.062 76 K HA 0.115 4.435 4.320 -0.001 0.000 0.205 76 K C 0.629 177.383 176.600 0.258 0.000 1.051 76 K CA 0.770 57.145 56.287 0.146 0.000 0.941 76 K CB -0.504 32.046 32.500 0.084 0.000 0.719 76 K HN 0.641 nan 8.250 nan 0.000 0.440 77 S N 0.684 116.481 115.700 0.162 0.000 2.638 77 S HA 0.248 4.718 4.470 -0.001 0.000 0.298 77 S C 0.009 174.493 174.600 -0.194 0.000 1.111 77 S CA -0.804 57.422 58.200 0.042 0.000 1.027 77 S CB 1.860 65.066 63.200 0.010 0.000 1.064 77 S HN 0.372 nan 8.310 nan 0.000 0.525 78 T N -0.010 114.287 114.554 -0.428 0.000 2.860 78 T HA 0.595 4.945 4.350 -0.001 0.000 0.299 78 T C -0.207 174.389 174.700 -0.172 0.000 1.045 78 T CA -0.421 61.395 62.100 -0.473 0.000 1.071 78 T CB -0.002 68.635 68.868 -0.385 0.000 0.985 78 T HN 0.489 nan 8.240 nan 0.000 0.537 79 M N 0.893 120.432 119.600 -0.101 0.000 2.572 79 M HA 0.450 4.929 4.480 -0.001 0.000 0.299 79 M C -0.465 175.837 176.300 0.004 0.000 1.205 79 M CA -1.018 54.268 55.300 -0.023 0.000 0.876 79 M CB 2.645 35.253 32.600 0.013 0.000 1.728 79 M HN 0.508 nan 8.290 nan 0.000 0.458 80 R N 2.358 122.879 120.500 0.036 0.000 2.316 80 R HA 0.549 4.889 4.340 -0.001 0.000 0.314 80 R C -0.644 175.723 176.300 0.111 0.000 1.069 80 R CA 0.158 56.305 56.100 0.077 0.000 0.959 80 R CB -0.082 30.275 30.300 0.095 0.000 0.987 80 R HN 0.593 nan 8.270 nan 0.000 0.446 81 I N -2.322 118.299 120.570 0.086 0.000 2.969 81 I HA 0.585 4.754 4.170 -0.001 0.000 0.307 81 I C -0.853 175.286 176.117 0.037 0.000 1.149 81 I CA -0.827 60.464 61.300 -0.016 0.000 1.008 81 I CB 2.930 40.916 38.000 -0.024 0.000 1.232 81 I HN 0.262 nan 8.210 nan 0.000 0.435 82 T N 2.402 116.952 114.554 -0.007 0.000 2.792 82 T HA 0.298 4.648 4.350 -0.001 0.000 0.280 82 T C -0.940 173.792 174.700 0.053 0.000 0.990 82 T CA -0.073 62.073 62.100 0.077 0.000 0.960 82 T CB 1.171 70.108 68.868 0.116 0.000 0.939 82 T HN 0.716 nan 8.240 nan 0.000 0.439 83 D N 1.507 121.930 120.400 0.039 0.000 2.225 83 D HA 0.446 5.086 4.640 -0.001 0.000 0.248 83 D C -0.797 175.542 176.300 0.065 0.000 1.096 83 D CA -0.303 53.703 54.000 0.010 0.000 0.863 83 D CB 0.579 41.389 40.800 0.016 0.000 1.156 83 D HN 0.468 nan 8.370 nan 0.000 0.450 84 c N 4.653 123.270 118.600 0.027 0.000 2.340 84 c HA 0.580 5.149 4.570 -0.001 0.000 0.323 84 c C -0.277 173.878 174.090 0.109 0.000 1.260 84 c CA -0.827 55.542 56.329 0.067 0.000 1.464 84 c CB 0.257 42.740 42.510 -0.046 0.000 2.156 84 c HN 0.566 nan 8.230 nan 0.000 0.476 85 R N 1.729 122.368 120.500 0.233 0.000 2.561 85 R HA 0.386 4.726 4.340 -0.001 0.000 0.297 85 R C -0.502 175.988 176.300 0.317 0.000 0.969 85 R CA -0.548 55.698 56.100 0.245 0.000 0.879 85 R CB 2.237 32.611 30.300 0.125 0.000 1.178 85 R HN 0.820 nan 8.270 nan 0.000 0.445 86 E N 2.080 122.411 120.200 0.218 0.000 2.376 86 E HA 0.006 4.356 4.350 -0.001 0.000 0.266 86 E C -0.339 176.212 176.600 -0.082 0.000 1.009 86 E CA -0.079 56.227 56.400 -0.158 0.000 0.902 86 E CB 0.791 30.391 29.700 -0.166 0.000 0.972 86 E HN 0.532 nan 8.360 nan 0.000 0.439 87 T N 1.338 115.816 114.554 -0.126 0.000 2.913 87 T HA 0.299 4.649 4.350 -0.001 0.000 0.287 87 T C 1.367 176.034 174.700 -0.055 0.000 1.008 87 T CA -0.391 61.676 62.100 -0.055 0.000 1.067 87 T CB 1.614 70.459 68.868 -0.039 0.000 0.996 87 T HN 0.535 nan 8.240 nan 0.000 0.513 88 G N 0.930 109.715 108.800 -0.026 0.000 2.485 88 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.221 88 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.221 88 G C 1.560 176.444 174.900 -0.027 0.000 1.115 88 G CA 0.870 45.958 45.100 -0.021 0.000 0.751 88 G HN 0.732 nan 8.290 nan 0.000 0.567 89 S N -0.217 115.463 115.700 -0.033 0.000 2.414 89 S HA 0.081 4.550 4.470 -0.001 0.000 0.227 89 S C 1.519 176.090 174.600 -0.048 0.000 1.022 89 S CA 0.398 58.579 58.200 -0.033 0.000 0.958 89 S CB -0.034 63.149 63.200 -0.028 0.000 0.797 89 S HN 0.375 nan 8.310 nan 0.000 0.493 90 S N 1.970 117.622 115.700 -0.079 0.000 2.549 90 S HA 0.257 4.727 4.470 -0.001 0.000 0.286 90 S C -0.356 174.203 174.600 -0.069 0.000 1.314 90 S CA -0.088 58.045 58.200 -0.111 0.000 1.062 90 S CB 0.141 63.203 63.200 -0.230 0.000 0.865 90 S HN 0.388 nan 8.310 nan 0.000 0.498 91 K N 4.179 124.555 120.400 -0.041 0.000 2.606 91 K HA 0.096 4.416 4.320 -0.001 0.000 0.259 91 K C -1.468 175.159 176.600 0.044 0.000 1.001 91 K CA -0.702 55.592 56.287 0.011 0.000 0.881 91 K CB 0.624 33.127 32.500 0.006 0.000 1.288 91 K HN 0.687 nan 8.250 nan 0.000 0.452 92 Y N 5.633 125.913 120.300 -0.032 0.000 2.986 92 Y HA -0.059 4.490 4.550 -0.001 0.000 0.342 92 Y C -1.508 174.386 175.900 -0.011 0.000 1.275 92 Y CA -0.170 57.921 58.100 -0.015 0.000 1.527 92 Y CB 0.729 39.187 38.460 -0.003 0.000 1.296 92 Y HN 0.495 nan 8.280 nan 0.000 0.628 93 P HA 0.057 nan 4.420 nan 0.000 0.256 93 P C -1.029 176.045 177.300 -0.377 0.000 1.384 93 P CA 0.409 62.837 63.100 -1.120 0.000 0.879 93 P CB -0.017 31.064 31.700 -1.032 0.000 1.403 94 N N 0.042 118.633 118.700 -0.182 0.000 3.091 94 N HA 0.141 4.880 4.740 -0.001 0.000 0.255 94 N C -0.496 174.981 175.510 -0.054 0.000 1.204 94 N CA -0.207 52.788 53.050 -0.091 0.000 0.990 94 N CB -0.198 38.243 38.487 -0.076 0.000 1.260 94 N HN 0.091 nan 8.380 nan 0.000 0.502 95 c N 1.289 119.877 118.600 -0.019 0.000 2.637 95 c HA 0.728 5.297 4.570 -0.001 0.000 0.418 95 c C 0.883 174.881 174.090 -0.152 0.000 1.319 95 c CA -0.700 55.580 56.329 -0.082 0.000 1.949 95 c CB -0.901 41.649 42.510 0.066 0.000 2.639 95 c HN 0.619 nan 8.230 nan 0.000 0.594 96 A N 2.871 125.469 122.820 -0.370 0.000 2.455 96 A HA 0.825 5.144 4.320 -0.001 0.000 0.300 96 A C -1.502 175.801 177.584 -0.467 0.000 1.040 96 A CA -0.389 51.498 52.037 -0.249 0.000 0.697 96 A CB 0.788 19.714 19.000 -0.123 0.000 1.265 96 A HN 0.786 nan 8.150 nan 0.000 0.407 97 Y N 0.770 121.095 120.300 0.042 0.000 2.570 97 Y HA 0.610 5.160 4.550 -0.001 0.000 0.345 97 Y C 0.260 176.193 175.900 0.056 0.000 1.014 97 Y CA -0.933 57.198 58.100 0.052 0.000 1.063 97 Y CB 1.848 40.349 38.460 0.068 0.000 1.272 97 Y HN 0.532 nan 8.280 nan 0.000 0.477 98 K N 1.463 122.003 120.400 0.233 0.000 2.213 98 K HA 0.406 4.725 4.320 -0.001 0.000 0.270 98 K C -1.118 175.583 176.600 0.170 0.000 1.002 98 K CA -0.233 56.145 56.287 0.152 0.000 0.868 98 K CB 1.209 33.771 32.500 0.104 0.000 1.093 98 K HN 0.782 nan 8.250 nan 0.000 0.454 99 T N 2.893 117.537 114.554 0.150 0.000 2.799 99 T HA 0.331 4.680 4.350 -0.001 0.000 0.286 99 T C -0.521 174.235 174.700 0.092 0.000 0.973 99 T CA -0.145 62.046 62.100 0.153 0.000 1.035 99 T CB 0.906 69.880 68.868 0.177 0.000 0.932 99 T HN 0.427 nan 8.240 nan 0.000 0.469 100 T N 4.272 118.872 114.554 0.076 0.000 2.965 100 T HA 0.305 4.655 4.350 -0.001 0.000 0.306 100 T C -0.470 174.245 174.700 0.025 0.000 0.991 100 T CA -0.719 61.407 62.100 0.044 0.000 1.001 100 T CB 1.282 70.177 68.868 0.045 0.000 0.984 100 T HN 0.491 nan 8.240 nan 0.000 0.446 101 Q N 2.088 121.890 119.800 0.002 0.000 2.243 101 Q HA 0.760 5.099 4.340 -0.001 0.000 0.252 101 Q C -0.101 175.902 176.000 0.006 0.000 0.909 101 Q CA -0.752 55.047 55.803 -0.006 0.000 0.922 101 Q CB 1.779 30.488 28.738 -0.047 0.000 1.215 101 Q HN 0.628 nan 8.270 nan 0.000 0.427 102 V N -1.434 118.490 119.914 0.017 0.000 3.253 102 V HA 0.536 4.656 4.120 -0.001 0.000 0.300 102 V C -1.537 174.568 176.094 0.018 0.000 1.398 102 V CA -1.136 61.174 62.300 0.016 0.000 1.067 102 V CB 2.398 34.234 31.823 0.023 0.000 1.102 102 V HN 0.757 nan 8.190 nan 0.000 0.455 103 E N 0.883 121.087 120.200 0.007 0.000 2.185 103 E HA 0.723 5.073 4.350 -0.001 0.000 0.261 103 E C -1.226 175.359 176.600 -0.025 0.000 0.879 103 E CA -0.721 55.672 56.400 -0.011 0.000 0.756 103 E CB 2.251 31.937 29.700 -0.024 0.000 1.152 103 E HN 0.678 nan 8.360 nan 0.000 0.416 104 K N 1.115 121.496 120.400 -0.032 0.000 2.522 104 K HA 0.396 4.716 4.320 -0.001 0.000 0.275 104 K C -0.863 175.687 176.600 -0.082 0.000 1.006 104 K CA -0.993 55.276 56.287 -0.031 0.000 0.890 104 K CB 1.625 34.161 32.500 0.060 0.000 1.475 104 K HN 0.411 nan 8.250 nan 0.000 0.441 105 H N 1.247 120.337 119.070 0.032 0.000 2.629 105 H HA 0.274 4.829 4.556 -0.000 0.000 0.357 105 H C -0.007 175.327 175.328 0.010 0.000 1.121 105 H CA 0.015 56.074 56.048 0.018 0.000 1.406 105 H CB 0.776 30.541 29.762 0.004 0.000 1.456 105 H HN 0.474 nan 8.280 nan 0.000 0.579 106 I N 0.001 120.625 120.570 0.090 0.000 2.648 106 I HA 0.523 4.692 4.170 -0.001 0.000 0.304 106 I C -0.559 175.472 176.117 -0.143 0.000 1.009 106 I CA -0.972 60.298 61.300 -0.050 0.000 1.114 106 I CB 1.849 39.833 38.000 -0.028 0.000 1.293 106 I HN 0.313 nan 8.210 nan 0.000 0.449 107 I N 5.701 126.063 120.570 -0.346 0.000 2.418 107 I HA 0.511 4.681 4.170 -0.001 0.000 0.287 107 I C -0.527 175.352 176.117 -0.396 0.000 1.008 107 I CA -0.910 60.233 61.300 -0.261 0.000 1.104 107 I CB 1.956 39.845 38.000 -0.186 0.000 1.264 107 I HN 0.568 nan 8.210 nan 0.000 0.438 108 V N 2.718 122.518 119.914 -0.191 0.000 2.962 108 V HA 0.912 5.032 4.120 -0.001 0.000 0.313 108 V C -0.140 175.986 176.094 0.052 0.000 1.099 108 V CA -0.746 61.472 62.300 -0.136 0.000 0.971 108 V CB 1.738 33.499 31.823 -0.102 0.000 1.028 108 V HN 0.739 nan 8.190 nan 0.000 0.430 109 A N 2.060 124.946 122.820 0.110 0.000 2.331 109 A HA 0.734 5.054 4.320 -0.001 0.000 0.283 109 A C -0.034 177.636 177.584 0.144 0.000 1.142 109 A CA -0.263 51.870 52.037 0.160 0.000 0.812 109 A CB 0.342 19.442 19.000 0.167 0.000 1.074 109 A HN 1.194 nan 8.150 nan 0.000 0.497 110 c N 1.426 120.130 118.600 0.173 0.000 2.456 110 c HA 0.953 5.523 4.570 -0.001 0.000 0.325 110 c C 0.828 174.961 174.090 0.072 0.000 1.217 110 c CA 0.196 56.569 56.329 0.074 0.000 1.687 110 c CB 0.938 43.408 42.510 -0.066 0.000 2.270 110 c HN 1.241 nan 8.230 nan 0.000 0.499 111 G N 0.603 109.422 108.800 0.032 0.000 2.645 111 G HA2 0.797 4.756 3.960 -0.001 0.000 0.292 111 G HA3 0.797 4.756 3.960 -0.001 0.000 0.292 111 G C -0.420 174.486 174.900 0.011 0.000 1.415 111 G CA 0.488 45.605 45.100 0.028 0.000 0.785 111 G HN 1.795 nan 8.290 nan 0.000 0.483 112 G N -0.802 108.004 108.800 0.010 0.000 2.782 112 G HA2 0.214 4.174 3.960 -0.001 0.000 0.228 112 G HA3 0.214 4.174 3.960 -0.001 0.000 0.228 112 G C -0.391 174.509 174.900 -0.001 0.000 1.372 112 G CA 0.271 45.373 45.100 0.004 0.000 0.862 112 G HN 1.089 nan 8.290 nan 0.000 0.547 113 K N 0.895 121.293 120.400 -0.003 0.000 2.637 113 K HA 0.468 4.788 4.320 -0.001 0.000 0.248 113 K C -1.826 174.770 176.600 -0.007 0.000 0.971 113 K CA -1.256 55.027 56.287 -0.006 0.000 0.858 113 K CB 1.318 33.816 32.500 -0.003 0.000 1.170 113 K HN 0.730 nan 8.250 nan 0.000 0.443 114 P HA 0.002 nan 4.420 nan 0.000 0.270 114 P C -0.541 176.744 177.300 -0.024 0.000 1.223 114 P CA -0.381 62.708 63.100 -0.019 0.000 0.785 114 P CB 1.086 32.774 31.700 -0.021 0.000 0.923 115 S N 0.628 116.304 115.700 -0.039 0.000 2.430 115 S HA 0.362 4.832 4.470 -0.001 0.000 0.282 115 S C 0.116 174.673 174.600 -0.070 0.000 1.186 115 S CA -0.651 57.517 58.200 -0.053 0.000 1.060 115 S CB -0.978 62.174 63.200 -0.080 0.000 0.966 115 S HN 0.398 nan 8.310 nan 0.000 0.501 116 V N 3.101 122.989 119.914 -0.044 0.000 3.126 116 V HA 0.768 4.888 4.120 -0.001 0.000 0.314 116 V C -2.979 173.105 176.094 -0.016 0.000 1.138 116 V CA -3.081 59.197 62.300 -0.037 0.000 1.034 116 V CB 1.021 32.834 31.823 -0.016 0.000 1.075 116 V HN 0.512 nan 8.190 nan 0.000 0.442 117 P HA 0.224 nan 4.420 nan 0.000 0.267 117 P C 0.426 177.754 177.300 0.047 0.000 1.209 117 P CA 0.399 63.514 63.100 0.024 0.000 0.763 117 P CB 0.808 32.525 31.700 0.027 0.000 0.816 118 V N 0.094 120.054 119.914 0.076 0.000 3.398 118 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 118 V C -0.122 176.074 176.094 0.169 0.000 1.496 118 V CA 0.131 62.486 62.300 0.093 0.000 1.044 118 V CB -0.749 31.117 31.823 0.071 0.000 0.880 118 V HN 0.577 nan 8.190 nan 0.000 0.443 119 H N -0.227 118.866 119.070 0.039 0.000 3.151 119 H HA 0.482 5.037 4.556 -0.001 0.000 0.333 119 H C -2.001 173.365 175.328 0.064 0.000 1.093 119 H CA -0.681 55.399 56.048 0.052 0.000 1.342 119 H CB 1.540 31.320 29.762 0.030 0.000 1.983 119 H HN 0.153 nan 8.280 nan 0.000 0.503 120 F N 4.688 124.314 119.950 -0.539 0.000 2.421 120 F HA 0.209 4.736 4.527 -0.000 0.000 0.358 120 F C 0.607 176.042 175.800 -0.610 0.000 1.115 120 F CA 0.065 57.821 58.000 -0.405 0.000 1.160 120 F CB 0.816 39.639 39.000 -0.294 0.000 1.123 120 F HN 0.798 nan 8.300 nan 0.000 0.508 121 D N 3.598 123.669 120.400 -0.550 0.000 2.290 121 D HA 0.380 5.020 4.640 -0.001 0.000 0.224 121 D C -0.223 175.988 176.300 -0.148 0.000 0.967 121 D CA 1.151 55.022 54.000 -0.214 0.000 0.893 121 D CB 0.429 41.193 40.800 -0.061 0.000 1.037 121 D HN 0.595 nan 8.370 nan 0.000 0.477 122 A N -1.141 121.472 122.820 -0.344 0.000 2.540 122 A HA 0.606 4.926 4.320 -0.001 0.000 0.291 122 A C -1.346 176.151 177.584 -0.146 0.000 1.083 122 A CA -0.227 51.755 52.037 -0.091 0.000 0.650 122 A CB 0.933 19.919 19.000 -0.023 0.000 1.292 122 A HN 0.213 nan 8.150 nan 0.000 0.435 123 S N -0.783 114.973 115.700 0.093 0.000 2.568 123 S HA 0.915 5.384 4.470 -0.001 0.000 0.293 123 S C -0.759 173.896 174.600 0.093 0.000 1.089 123 S CA -0.125 58.150 58.200 0.125 0.000 0.945 123 S CB 1.385 64.740 63.200 0.257 0.000 1.077 123 S HN 2.400 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.978 119.914 0.107 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.361 62.300 0.101 0.000 1.235 124 V CB 0.000 31.855 31.823 0.053 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556