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 1kf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPTIPLSRLA DNAWLRADRL NQLAFDTYQE FEEAYIPKEQ IHSFWWNPQT DATA SEQUENCE SLcPSESIPT PSNKEETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS DATA SEQUENCE LVYGASDSNV YDLLKDLEEG IQTLMGRLXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXLLKNY GLLYcFNKDM SKVSTYLRTV QCRSXXXSCG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.802 175.800 0.003 0.000 0.967 1 F CA 0.000 58.002 58.000 0.003 0.000 1.383 1 F CB 0.000 39.002 39.000 0.003 0.000 1.145 2 P HA 0.352 nan 4.420 nan 0.000 0.292 2 P C -0.436 176.926 177.300 0.103 0.000 1.287 2 P CA 0.135 63.363 63.100 0.213 0.000 0.800 2 P CB 1.433 33.229 31.700 0.160 0.000 0.945 3 T N 1.331 115.934 114.554 0.081 0.000 3.328 3 T HA 0.212 4.562 4.350 -0.000 0.000 0.305 3 T C 0.137 174.865 174.700 0.048 0.000 0.939 3 T CA -0.286 61.843 62.100 0.050 0.000 0.950 3 T CB -0.600 68.293 68.868 0.042 0.000 1.182 3 T HN 0.356 nan 8.240 nan 0.000 0.545 4 I N 1.729 122.339 120.570 0.067 0.000 7.634 4 I HA -0.100 4.069 4.170 -0.000 0.000 0.126 4 I C -2.350 173.800 176.117 0.055 0.000 1.842 4 I CA -0.323 61.016 61.300 0.065 0.000 2.040 4 I CB -1.045 36.982 38.000 0.045 0.000 3.684 4 I HN 0.316 nan 8.210 nan 0.000 0.170 5 P HA 0.080 nan 4.420 nan 0.000 0.278 5 P C 1.062 178.376 177.300 0.024 0.000 1.270 5 P CA -0.022 63.097 63.100 0.031 0.000 0.800 5 P CB 0.851 32.557 31.700 0.011 0.000 1.142 6 L N -0.884 120.346 121.223 0.011 0.000 2.446 6 L HA -0.028 4.311 4.340 -0.000 0.000 0.219 6 L C 2.493 179.371 176.870 0.012 0.000 1.116 6 L CA 0.736 55.583 54.840 0.012 0.000 0.844 6 L CB -0.579 41.483 42.059 0.005 0.000 0.970 6 L HN 0.282 nan 8.230 nan 0.000 0.457 7 S N 0.282 115.985 115.700 0.004 0.000 2.355 7 S HA -0.207 4.262 4.470 -0.000 0.000 0.222 7 S C 2.593 177.208 174.600 0.025 0.000 1.031 7 S CA 1.633 59.836 58.200 0.004 0.000 0.993 7 S CB -0.420 62.772 63.200 -0.014 0.000 0.859 7 S HN 0.538 nan 8.310 nan 0.000 0.453 8 R N 1.986 122.505 120.500 0.032 0.000 2.122 8 R HA -0.086 4.254 4.340 -0.000 0.000 0.236 8 R C 2.224 178.554 176.300 0.050 0.000 1.129 8 R CA 2.071 58.200 56.100 0.050 0.000 0.925 8 R CB -1.961 28.376 30.300 0.061 0.000 0.850 8 R HN 0.450 nan 8.270 nan 0.000 0.431 9 L N -0.087 121.162 121.223 0.042 0.000 2.021 9 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 9 L C 3.124 180.026 176.870 0.054 0.000 1.074 9 L CA 2.140 57.005 54.840 0.041 0.000 0.760 9 L CB -1.059 41.019 42.059 0.032 0.000 0.889 9 L HN 0.617 nan 8.230 nan 0.000 0.433 10 A N -0.454 122.398 122.820 0.053 0.000 1.930 10 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 10 A C 1.885 179.539 177.584 0.116 0.000 1.175 10 A CA 1.766 53.845 52.037 0.070 0.000 0.627 10 A CB -0.452 18.571 19.000 0.038 0.000 0.815 10 A HN 0.353 nan 8.150 nan 0.000 0.443 11 D N 0.368 120.830 120.400 0.103 0.000 2.087 11 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 11 D C 1.732 178.145 176.300 0.188 0.000 0.993 11 D CA 1.432 55.526 54.000 0.156 0.000 0.828 11 D CB -0.360 40.505 40.800 0.108 0.000 0.968 11 D HN 0.348 nan 8.370 nan 0.000 0.448 12 N N 0.564 119.329 118.700 0.108 0.000 2.120 12 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 12 N C 1.713 177.251 175.510 0.047 0.000 1.024 12 N CA 1.284 54.372 53.050 0.063 0.000 0.852 12 N CB -0.525 37.985 38.487 0.038 0.000 1.003 12 N HN 0.142 nan 8.380 nan 0.000 0.424 13 A N 0.468 123.331 122.820 0.071 0.000 1.873 13 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 13 A C 2.210 179.836 177.584 0.071 0.000 1.193 13 A CA 1.714 53.787 52.037 0.059 0.000 0.629 13 A CB -1.276 17.770 19.000 0.076 0.000 0.826 13 A HN 0.548 nan 8.150 nan 0.000 0.447 14 W N 0.648 121.933 121.300 -0.025 0.000 2.353 14 W HA -0.152 4.507 4.660 -0.000 0.000 0.319 14 W C 1.847 178.340 176.519 -0.043 0.000 1.207 14 W CA 1.853 59.176 57.345 -0.036 0.000 1.291 14 W CB -0.707 28.736 29.460 -0.029 0.000 1.159 14 W HN 0.252 nan 8.180 nan 0.000 0.478 15 L N 0.687 121.706 121.223 -0.341 0.000 2.034 15 L HA -0.357 3.983 4.340 -0.000 0.000 0.217 15 L C 2.875 179.460 176.870 -0.475 0.000 1.077 15 L CA 1.760 56.243 54.840 -0.594 0.000 0.769 15 L CB -1.021 40.923 42.059 -0.192 0.000 0.890 15 L HN -0.010 nan 8.230 nan 0.000 0.435 16 R N -0.108 120.230 120.500 -0.270 0.000 2.083 16 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 16 R C 2.262 178.404 176.300 -0.265 0.000 1.137 16 R CA 1.674 57.646 56.100 -0.213 0.000 0.951 16 R CB -1.044 29.180 30.300 -0.127 0.000 0.851 16 R HN 0.414 nan 8.270 nan 0.000 0.434 17 A N 0.503 123.155 122.820 -0.279 0.000 2.019 17 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 17 A C 1.870 179.230 177.584 -0.372 0.000 1.164 17 A CA 1.856 53.732 52.037 -0.268 0.000 0.644 17 A CB -0.452 18.452 19.000 -0.161 0.000 0.805 17 A HN 0.380 nan 8.150 nan 0.000 0.449 18 D N -1.361 118.685 120.400 -0.591 0.000 2.183 18 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 18 D C 2.128 178.197 176.300 -0.386 0.000 0.969 18 D CA 0.880 54.518 54.000 -0.604 0.000 0.842 18 D CB 0.062 40.205 40.800 -1.094 0.000 0.957 18 D HN 0.217 nan 8.370 nan 0.000 0.484 19 R N 0.019 120.313 120.500 -0.343 0.000 2.062 19 R HA 0.121 4.461 4.340 -0.000 0.000 0.229 19 R C 2.194 178.360 176.300 -0.222 0.000 1.128 19 R CA 0.883 56.841 56.100 -0.236 0.000 0.960 19 R CB -0.744 29.439 30.300 -0.195 0.000 0.855 19 R HN 0.254 nan 8.270 nan 0.000 0.432 20 L N 0.498 121.572 121.223 -0.247 0.000 2.261 20 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 20 L C 2.192 178.847 176.870 -0.358 0.000 1.114 20 L CA 1.503 56.180 54.840 -0.272 0.000 0.777 20 L CB -0.441 41.458 42.059 -0.268 0.000 0.910 20 L HN 0.443 nan 8.230 nan 0.000 0.440 21 N N -0.277 118.234 118.700 -0.314 0.000 2.173 21 N HA -0.220 4.520 4.740 -0.000 0.000 0.184 21 N C 1.933 177.345 175.510 -0.163 0.000 1.025 21 N CA 1.051 53.929 53.050 -0.287 0.000 0.852 21 N CB 0.174 38.511 38.487 -0.251 0.000 0.998 21 N HN 0.430 nan 8.380 nan 0.000 0.427 22 Q N 0.520 120.242 119.800 -0.130 0.000 2.046 22 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 22 Q C 1.952 177.908 176.000 -0.074 0.000 0.975 22 Q CA 1.032 56.811 55.803 -0.039 0.000 0.836 22 Q CB -0.491 28.221 28.738 -0.042 0.000 0.896 22 Q HN 0.163 nan 8.270 nan 0.000 0.428 23 L N 1.107 122.246 121.223 -0.140 0.000 1.978 23 L HA -0.191 4.148 4.340 -0.000 0.000 0.218 23 L C 2.623 179.477 176.870 -0.026 0.000 1.075 23 L CA 2.322 57.083 54.840 -0.131 0.000 0.767 23 L CB -1.800 40.160 42.059 -0.165 0.000 0.890 23 L HN 0.494 nan 8.230 nan 0.000 0.434 24 A N -1.437 121.317 122.820 -0.111 0.000 1.908 24 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 24 A C 2.233 179.864 177.584 0.077 0.000 1.181 24 A CA 1.766 53.731 52.037 -0.120 0.000 0.627 24 A CB -0.838 17.694 19.000 -0.780 0.000 0.818 24 A HN 0.383 nan 8.150 nan 0.000 0.445 25 F N 1.333 121.230 119.950 -0.087 0.000 2.022 25 F HA -0.097 4.429 4.527 -0.000 0.000 0.293 25 F C 1.762 177.647 175.800 0.142 0.000 1.142 25 F CA 1.916 59.939 58.000 0.038 0.000 1.177 25 F CB -0.981 38.021 39.000 0.003 0.000 0.982 25 F HN 0.333 nan 8.300 nan 0.000 0.473 26 D N -0.476 119.887 120.400 -0.062 0.000 2.149 26 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 26 D C 2.228 178.467 176.300 -0.101 0.000 1.001 26 D CA 2.511 56.390 54.000 -0.202 0.000 0.849 26 D CB -0.486 40.157 40.800 -0.263 0.000 0.939 26 D HN 0.463 nan 8.370 nan 0.000 0.449 27 T N -2.094 112.479 114.554 0.032 0.000 2.951 27 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 27 T C 1.836 176.627 174.700 0.152 0.000 1.073 27 T CA 0.598 62.778 62.100 0.133 0.000 1.134 27 T CB -0.541 68.505 68.868 0.297 0.000 0.884 27 T HN 0.267 nan 8.240 nan 0.000 0.479 28 Y N 1.708 122.025 120.300 0.028 0.000 2.200 28 Y HA 0.025 4.574 4.550 -0.000 0.000 0.290 28 Y C 2.617 178.548 175.900 0.052 0.000 1.137 28 Y CA 1.200 59.334 58.100 0.056 0.000 1.163 28 Y CB -0.454 38.049 38.460 0.072 0.000 0.988 28 Y HN 0.172 nan 8.280 nan 0.000 0.518 29 Q N 0.150 119.778 119.800 -0.286 0.000 2.016 29 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 29 Q C 2.324 178.195 176.000 -0.214 0.000 0.978 29 Q CA 1.905 57.484 55.803 -0.372 0.000 0.833 29 Q CB -0.228 28.236 28.738 -0.458 0.000 0.895 29 Q HN 0.677 nan 8.270 nan 0.000 0.427 30 E N 0.031 120.167 120.200 -0.107 0.000 2.035 30 E HA -0.277 4.073 4.350 -0.000 0.000 0.204 30 E C 1.705 178.312 176.600 0.012 0.000 1.025 30 E CA 1.571 57.953 56.400 -0.030 0.000 0.835 30 E CB -0.381 29.344 29.700 0.042 0.000 0.764 30 E HN 0.322 nan 8.360 nan 0.000 0.457 31 F N 1.732 121.652 119.950 -0.050 0.000 2.045 31 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 31 F C 2.453 178.225 175.800 -0.047 0.000 1.114 31 F CA 2.592 60.630 58.000 0.063 0.000 1.207 31 F CB -0.366 38.625 39.000 -0.015 0.000 0.964 31 F HN 0.193 nan 8.300 nan 0.000 0.486 32 E N 0.008 120.194 120.200 -0.024 0.000 2.038 32 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 32 E C 1.991 178.426 176.600 -0.276 0.000 1.000 32 E CA 1.594 57.809 56.400 -0.308 0.000 0.803 32 E CB -0.339 29.102 29.700 -0.433 0.000 0.750 32 E HN 0.561 nan 8.360 nan 0.000 0.448 33 E N -1.319 118.744 120.200 -0.228 0.000 2.510 33 E HA -0.103 4.247 4.350 -0.000 0.000 0.202 33 E C 0.730 177.168 176.600 -0.270 0.000 1.072 33 E CA 0.481 56.758 56.400 -0.205 0.000 0.883 33 E CB 0.188 29.797 29.700 -0.152 0.000 0.818 33 E HN 0.288 nan 8.360 nan 0.000 0.548 34 A N -1.247 121.332 122.820 -0.403 0.000 2.474 34 A HA 0.166 4.486 4.320 -0.000 0.000 0.221 34 A C 0.694 177.633 177.584 -1.075 0.000 1.298 34 A CA -0.239 51.377 52.037 -0.701 0.000 1.008 34 A CB 0.372 18.881 19.000 -0.818 0.000 1.217 34 A HN 0.219 nan 8.150 nan 0.000 0.553 35 Y N -0.714 119.342 120.300 -0.405 0.000 2.572 35 Y HA 0.414 4.963 4.550 -0.000 0.000 0.274 35 Y C 0.352 176.056 175.900 -0.327 0.000 1.135 35 Y CA -0.901 56.944 58.100 -0.426 0.000 1.230 35 Y CB 0.703 38.720 38.460 -0.738 0.000 1.293 35 Y HN 0.015 nan 8.280 nan 0.000 0.501 36 I N 4.900 125.326 120.570 -0.238 0.000 2.352 36 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 36 I C -2.356 173.675 176.117 -0.143 0.000 1.036 36 I CA -2.932 58.238 61.300 -0.216 0.000 1.336 36 I CB 0.201 37.929 38.000 -0.452 0.000 1.407 36 I HN -0.067 nan 8.210 nan 0.000 0.497 37 P HA 0.108 nan 4.420 nan 0.000 0.271 37 P C 0.739 178.015 177.300 -0.040 0.000 1.220 37 P CA -0.423 62.645 63.100 -0.054 0.000 0.768 37 P CB 0.512 32.197 31.700 -0.024 0.000 0.848 38 K N 2.103 122.476 120.400 -0.045 0.000 2.184 38 K HA -0.311 4.009 4.320 -0.000 0.000 0.210 38 K C 1.457 178.053 176.600 -0.008 0.000 1.048 38 K CA 2.411 58.679 56.287 -0.031 0.000 0.931 38 K CB -1.141 31.344 32.500 -0.025 0.000 0.718 38 K HN 0.418 nan 8.250 nan 0.000 0.465 39 E N 0.371 120.571 120.200 0.000 0.000 2.489 39 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 39 E C 1.883 178.506 176.600 0.039 0.000 1.057 39 E CA 0.980 57.389 56.400 0.016 0.000 0.866 39 E CB -0.475 29.230 29.700 0.008 0.000 0.916 39 E HN 0.770 nan 8.360 nan 0.000 0.500 40 Q N 0.051 119.879 119.800 0.046 0.000 2.194 40 Q HA 0.458 4.798 4.340 -0.000 0.000 0.214 40 Q C 1.007 177.085 176.000 0.129 0.000 0.838 40 Q CA -0.230 55.630 55.803 0.095 0.000 0.972 40 Q CB -0.303 28.493 28.738 0.097 0.000 1.131 40 Q HN 0.629 nan 8.270 nan 0.000 0.498 41 I N 1.766 122.371 120.570 0.058 0.000 2.826 41 I HA -0.037 4.133 4.170 -0.000 0.000 0.295 41 I C 0.566 176.588 176.117 -0.158 0.000 1.213 41 I CA 0.898 62.184 61.300 -0.023 0.000 1.436 41 I CB -0.396 37.519 38.000 -0.141 0.000 1.348 41 I HN 0.738 nan 8.210 nan 0.000 0.570 42 H N 2.091 120.857 119.070 -0.506 0.000 3.179 42 H HA -0.181 4.375 4.556 -0.000 0.000 0.250 42 H C 1.715 176.106 175.328 -1.563 0.000 1.142 42 H CA 0.514 55.470 56.048 -1.819 0.000 1.165 42 H CB -1.048 27.793 29.762 -1.534 0.000 1.253 42 H HN 0.812 nan 8.280 nan 0.000 0.325 43 S N 0.184 115.591 115.700 -0.489 0.000 2.462 43 S HA -0.264 4.206 4.470 -0.000 0.000 0.243 43 S C 1.627 176.110 174.600 -0.195 0.000 1.003 43 S CA 1.558 59.739 58.200 -0.031 0.000 0.970 43 S CB -0.722 62.572 63.200 0.157 0.000 0.762 43 S HN 0.597 nan 8.310 nan 0.000 0.510 44 F N -0.641 119.113 119.950 -0.327 0.000 2.325 44 F HA 0.242 4.769 4.527 -0.000 0.000 0.299 44 F C 1.944 177.563 175.800 -0.302 0.000 1.090 44 F CA -0.636 57.175 58.000 -0.316 0.000 1.392 44 F CB -1.232 37.494 39.000 -0.457 0.000 1.053 44 F HN 0.110 nan 8.300 nan 0.000 0.521 45 W N 1.008 121.880 121.300 -0.715 0.000 2.392 45 W HA -0.072 4.588 4.660 -0.000 0.000 0.279 45 W C 0.357 176.480 176.519 -0.661 0.000 1.225 45 W CA 0.155 57.001 57.345 -0.832 0.000 1.233 45 W CB -0.851 27.702 29.460 -1.512 0.000 1.122 45 W HN 0.192 nan 8.180 nan 0.000 0.561 46 W N 0.865 122.265 121.300 0.167 0.000 2.433 46 W HA 0.455 5.115 4.660 -0.000 0.000 0.288 46 W C 0.077 176.646 176.519 0.082 0.000 0.986 46 W CA -0.824 56.588 57.345 0.111 0.000 1.680 46 W CB -1.110 28.400 29.460 0.083 0.000 1.615 46 W HN -0.189 nan 8.180 nan 0.000 0.416 47 N N 1.450 120.297 118.700 0.246 0.000 2.648 47 N HA 0.304 5.044 4.740 -0.000 0.000 0.272 47 N C -2.090 173.504 175.510 0.140 0.000 1.118 47 N CA -1.044 52.116 53.050 0.183 0.000 0.973 47 N CB 1.765 40.354 38.487 0.170 0.000 1.565 47 N HN -0.237 nan 8.380 nan 0.000 0.542 48 P HA -0.268 nan 4.420 nan 0.000 0.219 48 P C 0.798 178.144 177.300 0.076 0.000 1.147 48 P CA 1.650 64.803 63.100 0.089 0.000 0.821 48 P CB 0.474 32.218 31.700 0.073 0.000 0.771 49 Q N -2.612 117.236 119.800 0.079 0.000 2.514 49 Q HA 0.051 4.391 4.340 -0.000 0.000 0.208 49 Q C 1.755 177.800 176.000 0.074 0.000 0.938 49 Q CA 1.685 57.527 55.803 0.065 0.000 0.892 49 Q CB -1.113 27.657 28.738 0.055 0.000 1.050 49 Q HN 0.292 nan 8.270 nan 0.000 0.595 50 T N -1.228 113.382 114.554 0.094 0.000 3.434 50 T HA 0.183 4.533 4.350 -0.000 0.000 0.249 50 T C 1.196 175.975 174.700 0.131 0.000 1.050 50 T CA 0.330 62.493 62.100 0.105 0.000 0.952 50 T CB 0.014 68.954 68.868 0.121 0.000 1.046 50 T HN -0.049 nan 8.240 nan 0.000 0.590 51 S N 0.922 116.697 115.700 0.125 0.000 2.371 51 S HA 0.261 4.731 4.470 -0.000 0.000 0.221 51 S C 0.807 175.490 174.600 0.139 0.000 1.036 51 S CA -0.086 58.201 58.200 0.145 0.000 0.965 51 S CB -0.285 62.987 63.200 0.120 0.000 0.845 51 S HN 0.478 nan 8.310 nan 0.000 0.475 52 L N 1.131 122.412 121.223 0.095 0.000 2.483 52 L HA 0.098 4.438 4.340 -0.000 0.000 0.276 52 L C 0.081 176.988 176.870 0.062 0.000 1.213 52 L CA -0.207 54.674 54.840 0.069 0.000 0.843 52 L CB 0.155 42.238 42.059 0.040 0.000 1.107 52 L HN 0.295 nan 8.230 nan 0.000 0.487 53 c N 3.088 121.711 118.600 0.039 0.000 2.493 53 c HA 0.417 4.986 4.570 -0.000 0.000 0.326 53 c C -1.089 172.939 174.090 -0.103 0.000 1.200 53 c CA -1.138 55.196 56.329 0.008 0.000 1.739 53 c CB 1.590 44.141 42.510 0.068 0.000 2.300 53 c HN 0.668 nan 8.230 nan 0.000 0.500 54 P HA -0.078 nan 4.420 nan 0.000 0.222 54 P C 0.568 177.691 177.300 -0.295 0.000 1.142 54 P CA 1.264 64.099 63.100 -0.443 0.000 0.788 54 P CB 0.094 31.160 31.700 -1.056 0.000 0.767 55 S N -2.844 112.763 115.700 -0.155 0.000 2.855 55 S HA 0.182 4.652 4.470 -0.000 0.000 0.249 55 S C 1.258 175.854 174.600 -0.008 0.000 1.033 55 S CA -0.513 57.651 58.200 -0.060 0.000 1.038 55 S CB -0.072 63.135 63.200 0.012 0.000 0.960 55 S HN -0.121 nan 8.310 nan 0.000 0.548 56 E N 2.548 122.742 120.200 -0.010 0.000 2.208 56 E HA -0.177 4.172 4.350 -0.000 0.000 0.202 56 E C 1.680 178.285 176.600 0.009 0.000 1.014 56 E CA 1.308 57.714 56.400 0.011 0.000 0.819 56 E CB -0.269 29.437 29.700 0.010 0.000 0.735 56 E HN 0.594 nan 8.360 nan 0.000 0.469 57 S N -0.557 115.142 115.700 -0.002 0.000 2.603 57 S HA 0.067 4.536 4.470 -0.000 0.000 0.220 57 S C 0.863 175.466 174.600 0.005 0.000 0.967 57 S CA -0.261 57.939 58.200 -0.000 0.000 0.920 57 S CB -0.021 63.174 63.200 -0.008 0.000 0.773 57 S HN 0.068 nan 8.310 nan 0.000 0.529 58 I N 3.382 123.961 120.570 0.015 0.000 2.440 58 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 58 I C -2.023 174.109 176.117 0.025 0.000 0.995 58 I CA -2.596 58.718 61.300 0.023 0.000 1.306 58 I CB 1.248 39.273 38.000 0.042 0.000 1.407 58 I HN 0.109 nan 8.210 nan 0.000 0.501 59 P HA 0.100 nan 4.420 nan 0.000 0.270 59 P C -0.817 176.483 177.300 0.000 0.000 1.242 59 P CA -0.040 63.059 63.100 -0.001 0.000 0.768 59 P CB 0.201 31.890 31.700 -0.019 0.000 0.820 60 T N 1.072 115.636 114.554 0.016 0.000 2.928 60 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 60 T C -2.938 171.781 174.700 0.032 0.000 1.000 60 T CA -2.489 59.636 62.100 0.042 0.000 0.989 60 T CB 1.016 69.974 68.868 0.150 0.000 1.005 60 T HN 0.043 nan 8.240 nan 0.000 0.442 61 P HA 0.215 nan 4.420 nan 0.000 0.263 61 P C 0.436 177.787 177.300 0.084 0.000 1.195 61 P CA -0.338 62.760 63.100 -0.003 0.000 0.762 61 P CB 0.450 32.097 31.700 -0.087 0.000 0.799 62 S N 1.473 117.202 115.700 0.048 0.000 2.614 62 S HA 0.200 4.670 4.470 -0.000 0.000 0.230 62 S C 0.308 174.931 174.600 0.039 0.000 0.952 62 S CA -0.473 57.755 58.200 0.047 0.000 0.949 62 S CB -0.989 62.225 63.200 0.023 0.000 0.786 62 S HN 0.728 nan 8.310 nan 0.000 0.478 63 N N -0.701 118.026 118.700 0.046 0.000 3.836 63 N HA 0.165 4.905 4.740 -0.000 0.000 0.229 63 N C -0.112 175.419 175.510 0.035 0.000 1.375 63 N CA -1.005 52.065 53.050 0.034 0.000 0.838 63 N CB 0.462 38.959 38.487 0.017 0.000 1.447 63 N HN -0.166 nan 8.380 nan 0.000 0.458 64 K N -0.555 119.859 120.400 0.024 0.000 2.026 64 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 64 K C 0.948 177.552 176.600 0.007 0.000 1.048 64 K CA 1.618 57.916 56.287 0.018 0.000 0.929 64 K CB -0.209 32.297 32.500 0.008 0.000 0.713 64 K HN 0.540 nan 8.250 nan 0.000 0.439 65 E N 1.313 121.515 120.200 0.003 0.000 2.068 65 E HA -0.229 4.120 4.350 -0.000 0.000 0.207 65 E C 1.828 178.422 176.600 -0.009 0.000 1.032 65 E CA 1.770 58.168 56.400 -0.004 0.000 0.839 65 E CB -0.176 29.522 29.700 -0.004 0.000 0.758 65 E HN 0.412 nan 8.360 nan 0.000 0.457 66 E N -0.669 119.526 120.200 -0.008 0.000 2.006 66 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 66 E C 2.191 178.770 176.600 -0.035 0.000 0.993 66 E CA 1.582 57.969 56.400 -0.021 0.000 0.808 66 E CB -0.361 29.328 29.700 -0.018 0.000 0.764 66 E HN 0.215 nan 8.360 nan 0.000 0.449 67 T N 2.219 116.759 114.554 -0.022 0.000 2.620 67 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 67 T C 1.864 176.540 174.700 -0.040 0.000 1.044 67 T CA 1.753 63.831 62.100 -0.036 0.000 1.161 67 T CB -0.372 68.527 68.868 0.052 0.000 0.862 67 T HN 0.218 nan 8.240 nan 0.000 0.438 68 Q N 0.855 120.644 119.800 -0.018 0.000 2.226 68 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 68 Q C 2.545 178.526 176.000 -0.030 0.000 0.975 68 Q CA 1.108 56.898 55.803 -0.021 0.000 0.866 68 Q CB -0.430 28.299 28.738 -0.015 0.000 0.915 68 Q HN 0.706 nan 8.270 nan 0.000 0.440 69 Q N 1.283 121.063 119.800 -0.033 0.000 2.119 69 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 69 Q C 0.264 176.237 176.000 -0.044 0.000 0.972 69 Q CA 0.781 56.563 55.803 -0.034 0.000 0.847 69 Q CB 0.151 28.870 28.738 -0.032 0.000 0.903 69 Q HN 0.014 nan 8.270 nan 0.000 0.433 70 K N 2.167 122.530 120.400 -0.062 0.000 2.276 70 K HA 0.095 4.415 4.320 -0.000 0.000 0.259 70 K C 0.340 176.903 176.600 -0.061 0.000 1.001 70 K CA 0.424 56.665 56.287 -0.077 0.000 0.927 70 K CB 0.971 33.395 32.500 -0.126 0.000 0.969 70 K HN 0.377 nan 8.250 nan 0.000 0.490 71 S N 0.348 116.015 115.700 -0.056 0.000 2.722 71 S HA 0.216 4.685 4.470 -0.000 0.000 0.292 71 S C 0.855 175.431 174.600 -0.040 0.000 1.135 71 S CA -0.719 57.456 58.200 -0.041 0.000 1.003 71 S CB 0.873 64.053 63.200 -0.033 0.000 1.067 71 S HN 0.406 nan 8.310 nan 0.000 0.546 72 N N -0.250 118.434 118.700 -0.027 0.000 2.417 72 N HA -0.047 4.693 4.740 -0.000 0.000 0.187 72 N C 1.084 176.585 175.510 -0.015 0.000 1.027 72 N CA 0.700 53.739 53.050 -0.018 0.000 0.891 72 N CB -0.642 37.838 38.487 -0.012 0.000 0.956 72 N HN 0.583 nan 8.380 nan 0.000 0.442 73 L N 0.777 121.987 121.223 -0.021 0.000 2.200 73 L HA 0.071 4.410 4.340 -0.000 0.000 0.200 73 L C 1.649 178.503 176.870 -0.026 0.000 1.072 73 L CA 1.038 55.867 54.840 -0.017 0.000 0.787 73 L CB -0.272 41.778 42.059 -0.016 0.000 0.957 73 L HN 0.166 nan 8.230 nan 0.000 0.459 74 E N -0.632 119.543 120.200 -0.041 0.000 2.409 74 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 74 E C 2.050 178.597 176.600 -0.089 0.000 1.024 74 E CA 0.804 57.169 56.400 -0.058 0.000 0.861 74 E CB -0.220 29.440 29.700 -0.066 0.000 0.788 74 E HN 0.476 nan 8.360 nan 0.000 0.521 75 L N 0.384 121.555 121.223 -0.086 0.000 2.249 75 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 75 L C 2.196 179.052 176.870 -0.023 0.000 1.090 75 L CA 0.405 55.173 54.840 -0.120 0.000 0.802 75 L CB 0.001 42.009 42.059 -0.084 0.000 0.947 75 L HN 0.167 nan 8.230 nan 0.000 0.453 76 L N -0.774 120.451 121.223 0.003 0.000 2.313 76 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 76 L C 2.615 179.504 176.870 0.031 0.000 1.119 76 L CA 0.691 55.551 54.840 0.033 0.000 0.809 76 L CB -0.287 41.786 42.059 0.023 0.000 0.933 76 L HN 0.205 nan 8.230 nan 0.000 0.449 77 R N 0.687 121.193 120.500 0.009 0.000 2.066 77 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 77 R C 2.326 178.641 176.300 0.025 0.000 1.122 77 R CA 0.984 57.091 56.100 0.011 0.000 0.974 77 R CB -0.072 30.224 30.300 -0.006 0.000 0.871 77 R HN 0.183 nan 8.270 nan 0.000 0.435 78 I N 0.455 121.029 120.570 0.007 0.000 2.163 78 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 78 I C 2.211 178.405 176.117 0.129 0.000 1.085 78 I CA 1.396 62.718 61.300 0.037 0.000 1.347 78 I CB -0.272 37.691 38.000 -0.061 0.000 1.044 78 I HN 0.148 nan 8.210 nan 0.000 0.408 79 S N 0.718 116.517 115.700 0.165 0.000 2.368 79 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 79 S C 1.899 176.560 174.600 0.103 0.000 1.030 79 S CA 1.317 59.624 58.200 0.177 0.000 0.999 79 S CB -0.404 62.900 63.200 0.174 0.000 0.844 79 S HN 0.322 nan 8.310 nan 0.000 0.459 80 L N 1.485 122.752 121.223 0.073 0.000 2.109 80 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 80 L C 1.868 178.773 176.870 0.058 0.000 1.086 80 L CA 1.393 56.264 54.840 0.052 0.000 0.760 80 L CB -0.682 41.398 42.059 0.035 0.000 0.910 80 L HN 0.253 nan 8.230 nan 0.000 0.437 81 L N -1.420 119.839 121.223 0.061 0.000 2.027 81 L HA -0.223 4.117 4.340 -0.000 0.000 0.206 81 L C 2.505 179.426 176.870 0.084 0.000 1.074 81 L CA 1.276 56.150 54.840 0.057 0.000 0.745 81 L CB -0.457 41.631 42.059 0.048 0.000 0.898 81 L HN 0.262 nan 8.230 nan 0.000 0.433 82 L N -0.758 120.538 121.223 0.121 0.000 1.989 82 L HA -0.284 4.055 4.340 -0.000 0.000 0.211 82 L C 2.567 179.588 176.870 0.251 0.000 1.071 82 L CA 1.167 56.119 54.840 0.187 0.000 0.749 82 L CB -0.468 41.703 42.059 0.185 0.000 0.890 82 L HN 0.237 nan 8.230 nan 0.000 0.431 83 I N -0.032 120.639 120.570 0.168 0.000 2.091 83 I HA -0.363 3.806 4.170 -0.000 0.000 0.239 83 I C 2.586 178.801 176.117 0.163 0.000 1.061 83 I CA 1.810 63.202 61.300 0.154 0.000 1.317 83 I CB -1.203 36.836 38.000 0.064 0.000 1.031 83 I HN 0.409 nan 8.210 nan 0.000 0.401 84 Q N 0.388 120.245 119.800 0.095 0.000 2.181 84 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 84 Q C 2.226 178.253 176.000 0.046 0.000 0.980 84 Q CA 2.002 57.840 55.803 0.059 0.000 0.862 84 Q CB -0.335 28.421 28.738 0.031 0.000 0.905 84 Q HN 0.640 nan 8.270 nan 0.000 0.429 85 S N -0.841 114.886 115.700 0.045 0.000 2.440 85 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 85 S C 1.141 175.608 174.600 -0.221 0.000 1.010 85 S CA 0.733 58.878 58.200 -0.091 0.000 0.972 85 S CB -0.316 62.819 63.200 -0.109 0.000 0.774 85 S HN 0.546 nan 8.310 nan 0.000 0.501 86 W N 0.843 122.127 121.300 -0.028 0.000 3.177 86 W HA 0.494 5.153 4.660 -0.000 0.000 0.309 86 W C 1.728 178.186 176.519 -0.101 0.000 1.224 86 W CA -0.696 56.611 57.345 -0.063 0.000 1.718 86 W CB -0.008 29.463 29.460 0.017 0.000 1.078 86 W HN 0.207 nan 8.180 nan 0.000 0.618 87 L N 0.210 121.501 121.223 0.114 0.000 2.013 87 L HA -0.251 4.088 4.340 -0.000 0.000 0.212 87 L C 2.381 179.317 176.870 0.110 0.000 1.073 87 L CA 1.366 56.275 54.840 0.116 0.000 0.753 87 L CB -0.517 41.596 42.059 0.090 0.000 0.890 87 L HN -0.010 nan 8.230 nan 0.000 0.432 88 E N -0.427 119.746 120.200 -0.044 0.000 2.060 88 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 88 E C -0.437 175.881 176.600 -0.471 0.000 0.974 88 E CA 0.819 57.125 56.400 -0.158 0.000 0.808 88 E CB -1.210 28.413 29.700 -0.128 0.000 0.768 88 E HN 0.464 nan 8.360 nan 0.000 0.453 89 P HA -0.056 nan 4.420 nan 0.000 0.223 89 P C 1.760 178.681 177.300 -0.632 0.000 1.151 89 P CA 0.619 62.997 63.100 -1.203 0.000 0.787 89 P CB 0.014 31.247 31.700 -0.778 0.000 0.788 90 V N 0.497 120.317 119.914 -0.156 0.000 2.720 90 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 90 V C 2.167 178.268 176.094 0.012 0.000 1.082 90 V CA 1.803 64.085 62.300 -0.030 0.000 1.101 90 V CB -0.954 30.812 31.823 -0.094 0.000 0.693 90 V HN 0.094 nan 8.190 nan 0.000 0.479 91 Q N -0.990 118.767 119.800 -0.071 0.000 2.435 91 Q HA -0.005 4.335 4.340 -0.000 0.000 0.207 91 Q C 1.953 178.055 176.000 0.170 0.000 0.956 91 Q CA 1.002 56.826 55.803 0.035 0.000 0.917 91 Q CB -0.153 28.568 28.738 -0.027 0.000 0.997 91 Q HN 0.763 nan 8.270 nan 0.000 0.497 92 F N 0.204 120.164 119.950 0.017 0.000 2.325 92 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 92 F C 1.618 177.384 175.800 -0.058 0.000 1.090 92 F CA 0.257 58.246 58.000 -0.018 0.000 1.392 92 F CB 0.189 39.177 39.000 -0.020 0.000 1.053 92 F HN 0.035 nan 8.300 nan 0.000 0.521 93 L N 0.365 121.639 121.223 0.085 0.000 2.592 93 L HA 0.107 4.447 4.340 -0.000 0.000 0.227 93 L C 2.144 178.894 176.870 -0.201 0.000 1.127 93 L CA -0.113 54.602 54.840 -0.207 0.000 0.884 93 L CB -0.525 41.218 42.059 -0.527 0.000 1.065 93 L HN 0.075 nan 8.230 nan 0.000 0.457 94 R N 0.664 121.217 120.500 0.088 0.000 2.136 94 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 94 R C 2.151 178.511 176.300 0.102 0.000 1.131 94 R CA 2.029 58.240 56.100 0.185 0.000 0.937 94 R CB -1.440 28.937 30.300 0.128 0.000 0.863 94 R HN 0.285 nan 8.270 nan 0.000 0.435 95 S N 1.468 117.188 115.700 0.033 0.000 2.369 95 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 95 S C 2.281 176.877 174.600 -0.007 0.000 1.043 95 S CA 1.642 59.853 58.200 0.018 0.000 1.074 95 S CB -0.985 62.214 63.200 -0.002 0.000 0.962 95 S HN 0.223 nan 8.310 nan 0.000 0.433 96 V N 1.580 121.431 119.914 -0.104 0.000 2.313 96 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 96 V C 2.109 178.137 176.094 -0.111 0.000 1.070 96 V CA 2.192 64.401 62.300 -0.153 0.000 1.057 96 V CB -1.169 30.450 31.823 -0.340 0.000 0.653 96 V HN 0.484 nan 8.190 nan 0.000 0.450 97 F N -0.030 119.957 119.950 0.062 0.000 2.367 97 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 97 F C 2.353 178.182 175.800 0.048 0.000 1.094 97 F CA 0.723 58.755 58.000 0.052 0.000 1.409 97 F CB -0.352 38.669 39.000 0.035 0.000 1.064 97 F HN 0.124 nan 8.300 nan 0.000 0.528 98 A N -0.065 122.877 122.820 0.204 0.000 2.021 98 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 98 A C 1.496 179.139 177.584 0.098 0.000 1.163 98 A CA 0.851 52.968 52.037 0.133 0.000 0.676 98 A CB -0.597 18.463 19.000 0.100 0.000 0.818 98 A HN 0.390 nan 8.150 nan 0.000 0.453 99 N N -0.018 118.734 118.700 0.087 0.000 2.276 99 N HA 0.062 4.802 4.740 -0.000 0.000 0.212 99 N C -0.109 175.459 175.510 0.097 0.000 1.127 99 N CA -0.031 53.063 53.050 0.074 0.000 0.834 99 N CB 0.377 38.894 38.487 0.051 0.000 1.014 99 N HN 0.256 nan 8.380 nan 0.000 0.491 100 S N 0.790 116.562 115.700 0.119 0.000 2.480 100 S HA 0.324 4.794 4.470 -0.000 0.000 0.286 100 S C 0.640 175.310 174.600 0.116 0.000 1.180 100 S CA -0.611 57.669 58.200 0.134 0.000 1.075 100 S CB 0.885 64.192 63.200 0.178 0.000 0.996 100 S HN 0.171 nan 8.310 nan 0.000 0.487 101 L N 5.337 126.625 121.223 0.108 0.000 2.653 101 L HA 0.319 4.659 4.340 -0.000 0.000 0.232 101 L C 0.155 177.117 176.870 0.153 0.000 1.169 101 L CA -0.046 54.859 54.840 0.109 0.000 0.951 101 L CB 0.291 42.402 42.059 0.087 0.000 1.181 101 L HN 0.429 nan 8.230 nan 0.000 0.460 102 V N 0.182 120.174 119.914 0.130 0.000 2.715 102 V HA -0.099 4.021 4.120 -0.000 0.000 0.299 102 V C 0.078 176.235 176.094 0.105 0.000 1.054 102 V CA -0.338 62.011 62.300 0.082 0.000 1.077 102 V CB 0.434 32.221 31.823 -0.060 0.000 0.972 102 V HN 0.292 nan 8.190 nan 0.000 0.484 103 Y N 2.426 122.751 120.300 0.041 0.000 2.683 103 Y HA 0.465 5.015 4.550 -0.001 0.000 0.355 103 Y C 1.230 177.142 175.900 0.020 0.000 1.199 103 Y CA -0.112 58.005 58.100 0.028 0.000 1.654 103 Y CB -0.652 37.820 38.460 0.021 0.000 1.361 103 Y HN 0.844 nan 8.280 nan 0.000 0.493 104 G N 1.455 110.301 108.800 0.076 0.000 2.131 104 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.201 104 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.201 104 G C 0.413 175.296 174.900 -0.028 0.000 1.000 104 G CA -0.119 44.992 45.100 0.019 0.000 0.680 104 G HN 1.078 nan 8.290 nan 0.000 0.514 105 A N -0.356 122.459 122.820 -0.008 0.000 2.508 105 A HA 0.751 5.071 4.320 -0.000 0.000 0.257 105 A C 1.887 179.500 177.584 0.048 0.000 1.226 105 A CA 1.538 53.562 52.037 -0.022 0.000 0.947 105 A CB 0.039 19.062 19.000 0.039 0.000 1.079 105 A HN 0.679 nan 8.150 nan 0.000 0.531 106 S N 1.113 116.850 115.700 0.062 0.000 2.227 106 S HA -0.070 4.400 4.470 -0.000 0.000 0.173 106 S C 1.192 175.838 174.600 0.077 0.000 1.372 106 S CA 1.038 59.290 58.200 0.086 0.000 2.325 106 S CB -0.508 62.732 63.200 0.067 0.000 0.475 106 S HN 0.606 nan 8.310 nan 0.000 0.351 107 D N 0.954 121.386 120.400 0.053 0.000 2.417 107 D HA -0.135 4.505 4.640 -0.000 0.000 0.311 107 D C 1.425 177.752 176.300 0.045 0.000 1.408 107 D CA 1.784 55.812 54.000 0.045 0.000 1.205 107 D CB -0.474 40.344 40.800 0.031 0.000 1.989 107 D HN 0.357 nan 8.370 nan 0.000 0.643 108 S N -1.398 114.320 115.700 0.030 0.000 2.780 108 S HA 0.123 4.593 4.470 -0.000 0.000 0.248 108 S C 1.083 175.698 174.600 0.025 0.000 1.036 108 S CA -0.264 57.961 58.200 0.040 0.000 1.061 108 S CB -0.218 63.012 63.200 0.049 0.000 1.037 108 S HN 0.196 nan 8.310 nan 0.000 0.584 109 N N 2.490 121.177 118.700 -0.022 0.000 2.055 109 N HA -0.165 4.575 4.740 -0.000 0.000 0.200 109 N C 1.637 177.084 175.510 -0.104 0.000 1.037 109 N CA 2.445 55.459 53.050 -0.059 0.000 0.881 109 N CB -0.897 37.543 38.487 -0.078 0.000 1.075 109 N HN 0.260 nan 8.380 nan 0.000 0.470 110 V N 0.164 119.948 119.914 -0.217 0.000 2.233 110 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 110 V C 2.140 178.145 176.094 -0.148 0.000 1.063 110 V CA 2.354 64.487 62.300 -0.278 0.000 1.032 110 V CB -1.131 30.278 31.823 -0.690 0.000 0.645 110 V HN 0.468 nan 8.190 nan 0.000 0.446 111 Y N 1.115 121.312 120.300 -0.170 0.000 2.165 111 Y HA -0.264 4.286 4.550 -0.001 0.000 0.286 111 Y C 2.396 178.259 175.900 -0.061 0.000 1.155 111 Y CA 2.130 60.173 58.100 -0.095 0.000 1.164 111 Y CB -0.452 37.969 38.460 -0.065 0.000 0.978 111 Y HN 0.300 nan 8.280 nan 0.000 0.513 112 D N 0.214 120.623 120.400 0.016 0.000 2.104 112 D HA -0.199 4.440 4.640 -0.000 0.000 0.194 112 D C 2.334 178.540 176.300 -0.157 0.000 0.994 112 D CA 1.610 55.589 54.000 -0.035 0.000 0.830 112 D CB -0.344 40.478 40.800 0.037 0.000 0.959 112 D HN 0.397 nan 8.370 nan 0.000 0.452 113 L N 0.229 121.368 121.223 -0.140 0.000 2.012 113 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 113 L C 2.688 179.457 176.870 -0.167 0.000 1.073 113 L CA 0.849 55.607 54.840 -0.137 0.000 0.748 113 L CB -0.714 41.267 42.059 -0.130 0.000 0.891 113 L HN 0.111 nan 8.230 nan 0.000 0.431 114 L N -0.380 120.710 121.223 -0.222 0.000 2.042 114 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 114 L C 2.877 179.607 176.870 -0.235 0.000 1.076 114 L CA 1.279 55.991 54.840 -0.215 0.000 0.749 114 L CB -0.482 41.420 42.059 -0.261 0.000 0.893 114 L HN 0.208 nan 8.230 nan 0.000 0.432 115 K N -0.225 119.963 120.400 -0.354 0.000 2.002 115 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 115 K C 1.840 178.365 176.600 -0.125 0.000 1.048 115 K CA 1.567 57.705 56.287 -0.248 0.000 0.930 115 K CB -0.670 31.669 32.500 -0.268 0.000 0.714 115 K HN 0.201 nan 8.250 nan 0.000 0.438 116 D N 0.740 121.076 120.400 -0.108 0.000 2.104 116 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 116 D C 1.898 178.163 176.300 -0.059 0.000 0.994 116 D CA 0.789 54.749 54.000 -0.066 0.000 0.830 116 D CB -0.183 40.581 40.800 -0.060 0.000 0.959 116 D HN 0.024 nan 8.370 nan 0.000 0.452 117 L N 1.235 122.414 121.223 -0.074 0.000 2.079 117 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 117 L C 2.091 178.939 176.870 -0.038 0.000 1.081 117 L CA 1.959 56.764 54.840 -0.058 0.000 0.752 117 L CB -0.812 41.202 42.059 -0.075 0.000 0.896 117 L HN 0.146 nan 8.230 nan 0.000 0.433 118 E N -0.618 119.554 120.200 -0.047 0.000 2.110 118 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 118 E C 2.084 178.674 176.600 -0.015 0.000 0.988 118 E CA 1.366 57.751 56.400 -0.026 0.000 0.804 118 E CB -0.101 29.578 29.700 -0.036 0.000 0.745 118 E HN 0.741 nan 8.360 nan 0.000 0.458 119 E N -0.666 119.522 120.200 -0.021 0.000 2.106 119 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 119 E C 1.950 178.548 176.600 -0.004 0.000 0.984 119 E CA 1.092 57.486 56.400 -0.011 0.000 0.806 119 E CB -0.199 29.493 29.700 -0.013 0.000 0.750 119 E HN 0.330 nan 8.360 nan 0.000 0.458 120 G N 0.919 109.715 108.800 -0.006 0.000 2.394 120 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.215 120 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.215 120 G C 1.548 176.455 174.900 0.011 0.000 1.165 120 G CA 0.664 45.766 45.100 0.003 0.000 0.784 120 G HN 0.217 nan 8.290 nan 0.000 0.535 121 I N 0.070 120.646 120.570 0.011 0.000 2.202 121 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 121 I C 2.928 179.055 176.117 0.016 0.000 1.091 121 I CA 1.151 62.462 61.300 0.020 0.000 1.368 121 I CB -0.235 37.779 38.000 0.024 0.000 1.058 121 I HN 0.166 nan 8.210 nan 0.000 0.410 122 Q N 0.031 119.838 119.800 0.011 0.000 2.061 122 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 122 Q C 2.225 178.231 176.000 0.009 0.000 0.984 122 Q CA 2.498 58.307 55.803 0.009 0.000 0.846 122 Q CB -0.118 28.624 28.738 0.006 0.000 0.902 122 Q HN 0.484 nan 8.270 nan 0.000 0.421 123 T N 0.952 115.511 114.554 0.010 0.000 2.643 123 T HA -0.159 4.191 4.350 -0.000 0.000 0.264 123 T C 1.750 176.457 174.700 0.012 0.000 1.045 123 T CA 1.059 63.165 62.100 0.011 0.000 1.155 123 T CB -0.379 68.496 68.868 0.011 0.000 0.863 123 T HN 0.225 nan 8.240 nan 0.000 0.420 124 L N 0.070 121.302 121.223 0.015 0.000 2.089 124 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 124 L C 2.647 179.525 176.870 0.013 0.000 1.079 124 L CA 1.433 56.283 54.840 0.017 0.000 0.758 124 L CB -0.377 41.696 42.059 0.022 0.000 0.891 124 L HN 0.371 nan 8.230 nan 0.000 0.433 125 M N -1.112 118.495 119.600 0.012 0.000 2.059 125 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 125 M C 2.188 178.491 176.300 0.006 0.000 1.072 125 M CA 2.165 57.471 55.300 0.008 0.000 1.117 125 M CB -0.643 31.962 32.600 0.009 0.000 1.320 125 M HN 0.335 nan 8.290 nan 0.000 0.408 126 G N -0.375 108.429 108.800 0.006 0.000 2.459 126 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 126 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 126 G C 1.410 176.313 174.900 0.005 0.000 1.183 126 G CA 1.353 46.456 45.100 0.005 0.000 0.776 126 G HN 0.363 nan 8.290 nan 0.000 0.552 127 R N -0.424 120.080 120.500 0.007 0.000 2.170 127 R HA 0.079 4.419 4.340 -0.000 0.000 0.242 127 R C 1.202 177.505 176.300 0.005 0.000 1.145 127 R CA 0.622 56.726 56.100 0.007 0.000 0.984 127 R CB -0.342 29.964 30.300 0.010 0.000 0.869 127 R HN 0.346 nan 8.270 nan 0.000 0.455 157 L N 1.437 122.816 121.223 0.261 0.000 2.478 157 L HA -0.013 4.327 4.340 -0.000 0.000 0.223 157 L C 2.122 179.152 176.870 0.267 0.000 1.140 157 L CA 1.649 56.703 54.840 0.356 0.000 0.842 157 L CB -0.050 42.183 42.059 0.289 0.000 0.953 157 L HN 0.398 nan 8.230 nan 0.000 0.452 158 K N -0.533 119.970 120.400 0.171 0.000 2.062 158 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 158 K C 1.837 178.479 176.600 0.071 0.000 1.051 158 K CA 1.498 57.845 56.287 0.101 0.000 0.941 158 K CB -0.194 32.340 32.500 0.057 0.000 0.719 158 K HN 0.164 nan 8.250 nan 0.000 0.440 159 N N -0.028 118.714 118.700 0.070 0.000 2.142 159 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 159 N C 1.543 176.882 175.510 -0.284 0.000 1.023 159 N CA 1.389 54.386 53.050 -0.088 0.000 0.852 159 N CB -0.414 38.072 38.487 -0.002 0.000 0.998 159 N HN 0.399 nan 8.380 nan 0.000 0.424 160 Y N 0.845 120.976 120.300 -0.282 0.000 2.128 160 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 160 Y C 2.274 178.098 175.900 -0.127 0.000 1.154 160 Y CA 1.249 59.233 58.100 -0.193 0.000 1.149 160 Y CB -0.332 38.316 38.460 0.314 0.000 0.976 160 Y HN 0.076 nan 8.280 nan 0.000 0.505 161 G N 0.623 109.387 108.800 -0.059 0.000 2.446 161 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 161 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 161 G C 1.591 176.400 174.900 -0.151 0.000 1.168 161 G CA 1.104 46.039 45.100 -0.275 0.000 0.771 161 G HN 0.436 nan 8.290 nan 0.000 0.551 162 L N -0.239 120.981 121.223 -0.005 0.000 2.131 162 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 162 L C 2.861 179.827 176.870 0.160 0.000 1.092 162 L CA 0.426 55.350 54.840 0.141 0.000 0.759 162 L CB -0.182 41.970 42.059 0.155 0.000 0.903 162 L HN 0.205 nan 8.230 nan 0.000 0.435 163 L N -1.681 119.556 121.223 0.023 0.000 2.156 163 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 163 L C 2.503 179.388 176.870 0.026 0.000 1.095 163 L CA 0.946 55.840 54.840 0.090 0.000 0.770 163 L CB -0.388 41.702 42.059 0.050 0.000 0.914 163 L HN 0.285 nan 8.230 nan 0.000 0.439 164 Y N -0.421 119.706 120.300 -0.288 0.000 2.133 164 Y HA -0.289 4.261 4.550 -0.000 0.000 0.287 164 Y C 2.625 178.309 175.900 -0.359 0.000 1.134 164 Y CA 1.418 59.103 58.100 -0.692 0.000 1.133 164 Y CB -0.843 36.910 38.460 -1.180 0.000 0.987 164 Y HN 0.092 nan 8.280 nan 0.000 0.502 165 c N 0.531 118.959 118.600 -0.288 0.000 2.393 165 c HA -0.250 4.320 4.570 -0.000 0.000 0.276 165 c C 2.679 176.780 174.090 0.019 0.000 1.215 165 c CA 1.713 58.006 56.329 -0.060 0.000 1.743 165 c CB -1.870 40.847 42.510 0.345 0.000 2.044 165 c HN 0.752 nan 8.230 nan 0.000 0.464 166 F N 1.403 121.163 119.950 -0.316 0.000 2.126 166 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 166 F C 2.455 177.865 175.800 -0.650 0.000 1.096 166 F CA 1.994 59.355 58.000 -1.064 0.000 1.255 166 F CB -0.482 37.958 39.000 -0.933 0.000 0.997 166 F HN 0.390 nan 8.300 nan 0.000 0.479 167 N N 0.618 118.986 118.700 -0.553 0.000 2.080 167 N HA -0.280 4.460 4.740 -0.000 0.000 0.189 167 N C 2.077 177.293 175.510 -0.490 0.000 1.036 167 N CA 1.389 54.127 53.050 -0.521 0.000 0.846 167 N CB -0.271 38.008 38.487 -0.347 0.000 1.015 167 N HN 0.319 nan 8.380 nan 0.000 0.423 168 K N 0.746 120.837 120.400 -0.514 0.000 2.001 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 168 K C 1.321 177.727 176.600 -0.324 0.000 1.050 168 K CA 2.270 58.304 56.287 -0.422 0.000 0.934 168 K CB -0.158 32.019 32.500 -0.539 0.000 0.718 168 K HN 0.144 nan 8.250 nan 0.000 0.443 169 D N 0.104 120.339 120.400 -0.275 0.000 2.149 169 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 169 D C 1.947 178.044 176.300 -0.339 0.000 0.990 169 D CA 1.085 54.977 54.000 -0.180 0.000 0.839 169 D CB -0.082 40.776 40.800 0.096 0.000 0.948 169 D HN 0.261 nan 8.370 nan 0.000 0.460 170 M N 0.095 119.364 119.600 -0.552 0.000 2.229 170 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 170 M C 2.260 178.317 176.300 -0.404 0.000 1.063 170 M CA 0.747 55.708 55.300 -0.565 0.000 1.114 170 M CB -0.987 31.112 32.600 -0.835 0.000 1.387 170 M HN -0.108 nan 8.290 nan 0.000 0.420 171 S N 0.114 115.587 115.700 -0.378 0.000 2.368 171 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 171 S C 1.931 176.319 174.600 -0.354 0.000 1.029 171 S CA 1.033 59.048 58.200 -0.309 0.000 0.988 171 S CB 0.088 63.123 63.200 -0.276 0.000 0.838 171 S HN 0.381 nan 8.310 nan 0.000 0.462 172 K N 0.605 120.753 120.400 -0.421 0.000 1.991 172 K HA -0.073 4.247 4.320 -0.000 0.000 0.212 172 K C 2.106 178.182 176.600 -0.873 0.000 1.049 172 K CA 1.538 57.390 56.287 -0.724 0.000 0.932 172 K CB -0.920 31.279 32.500 -0.503 0.000 0.717 172 K HN 0.267 nan 8.250 nan 0.000 0.441 173 V N 1.375 121.023 119.914 -0.444 0.000 2.255 173 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 173 V C 2.630 178.627 176.094 -0.162 0.000 1.051 173 V CA 2.106 64.269 62.300 -0.229 0.000 1.018 173 V CB -0.553 31.194 31.823 -0.127 0.000 0.641 173 V HN 0.420 nan 8.190 nan 0.000 0.445 174 S N -0.720 114.882 115.700 -0.164 0.000 2.368 174 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 174 S C 2.099 176.742 174.600 0.072 0.000 1.044 174 S CA 2.618 60.812 58.200 -0.010 0.000 1.062 174 S CB -0.536 62.625 63.200 -0.064 0.000 0.931 174 S HN 0.715 nan 8.310 nan 0.000 0.440 175 T N 0.727 115.219 114.554 -0.103 0.000 2.759 175 T HA -0.098 4.251 4.350 -0.000 0.000 0.269 175 T C 1.440 176.159 174.700 0.032 0.000 1.042 175 T CA 1.788 63.844 62.100 -0.073 0.000 1.140 175 T CB -0.514 68.258 68.868 -0.161 0.000 0.864 175 T HN 0.628 nan 8.240 nan 0.000 0.455 176 Y N 0.830 121.141 120.300 0.019 0.000 2.133 176 Y HA 0.013 4.562 4.550 -0.000 0.000 0.287 176 Y C 2.392 178.304 175.900 0.020 0.000 1.134 176 Y CA 0.352 58.457 58.100 0.009 0.000 1.133 176 Y CB -0.325 38.139 38.460 0.006 0.000 0.987 176 Y HN 0.080 nan 8.280 nan 0.000 0.502 177 L N -0.122 121.222 121.223 0.202 0.000 2.191 177 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 177 L C 2.505 179.436 176.870 0.102 0.000 1.103 177 L CA 0.960 55.898 54.840 0.164 0.000 0.769 177 L CB -0.418 41.757 42.059 0.193 0.000 0.908 177 L HN 0.135 nan 8.230 nan 0.000 0.438 178 R N 0.159 120.692 120.500 0.055 0.000 2.075 178 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 178 R C 2.188 178.396 176.300 -0.154 0.000 1.126 178 R CA 1.995 57.949 56.100 -0.243 0.000 0.963 178 R CB -0.887 29.197 30.300 -0.359 0.000 0.858 178 R HN 0.144 nan 8.270 nan 0.000 0.435 179 T N -0.062 114.466 114.554 -0.044 0.000 2.652 179 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 179 T C 1.743 176.426 174.700 -0.028 0.000 1.039 179 T CA 1.748 63.832 62.100 -0.027 0.000 1.153 179 T CB -0.367 68.520 68.868 0.032 0.000 0.863 179 T HN 0.032 nan 8.240 nan 0.000 0.428 180 V N 1.697 121.613 119.914 0.003 0.000 2.568 180 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 180 V C 2.560 178.643 176.094 -0.018 0.000 1.072 180 V CA 1.989 64.289 62.300 0.000 0.000 1.084 180 V CB -0.659 31.180 31.823 0.026 0.000 0.676 180 V HN 0.554 nan 8.190 nan 0.000 0.469 181 Q N -1.131 118.646 119.800 -0.037 0.000 2.137 181 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 181 Q C 1.972 177.917 176.000 -0.092 0.000 0.960 181 Q CA 1.965 57.732 55.803 -0.060 0.000 0.847 181 Q CB -0.166 28.513 28.738 -0.099 0.000 0.915 181 Q HN 0.623 nan 8.270 nan 0.000 0.448 182 C N 1.073 120.302 119.300 -0.118 0.000 2.613 182 C HA 0.253 4.713 4.460 -0.000 0.000 0.273 182 C C 2.142 177.087 174.990 -0.075 0.000 1.304 182 C CA -0.331 58.618 59.018 -0.115 0.000 1.702 182 C CB -0.950 26.703 27.740 -0.144 0.000 1.792 182 C HN 0.428 nan 8.230 nan 0.000 0.588 183 R N -0.332 120.134 120.500 -0.057 0.000 2.087 183 R HA 0.128 4.468 4.340 -0.000 0.000 0.216 183 R C 1.156 177.433 176.300 -0.037 0.000 1.114 183 R CA 0.684 56.759 56.100 -0.042 0.000 1.002 183 R CB -0.142 30.139 30.300 -0.032 0.000 0.903 183 R HN 0.317 nan 8.270 nan 0.000 0.445 189 C N -0.357 118.906 119.300 -0.063 0.000 3.307 189 C HA 1.049 5.509 4.460 -0.000 0.000 0.333 189 C C 0.123 175.070 174.990 -0.072 0.000 1.291 189 C CA 0.939 59.910 59.018 -0.078 0.000 1.273 189 C CB 0.926 28.596 27.740 -0.117 0.000 1.580 189 C HN 2.850 nan 8.230 nan 0.000 0.481 190 G N 0.000 108.756 108.800 -0.074 0.000 5.446 190 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 190 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 190 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925