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 1b1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDNSRYTHFL TQAYDAKPQG RDDRYcESIM RRRGLTSPcK DINTFIHGNK DATA SEQUENCE RSIKAIcENK NGNPHRENLR ISKSSFQVTT cKLHGGSPWP PcQYRATAGF DATA SEQUENCE RNVVVAcENG LPVHLDQSIF RRP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 2 D N 0.560 120.975 120.400 0.025 0.000 2.977 2 D HA 0.270 4.912 4.640 0.003 0.000 0.241 2 D C -0.098 176.238 176.300 0.060 0.000 1.206 2 D CA 0.201 54.215 54.000 0.024 0.000 0.902 2 D CB -0.018 40.781 40.800 -0.001 0.000 1.131 2 D HN 0.484 nan 8.370 nan 0.000 0.447 3 N N -1.389 117.365 118.700 0.090 0.000 3.082 3 N HA 0.175 4.917 4.740 0.003 0.000 0.226 3 N C 0.385 175.979 175.510 0.141 0.000 1.592 3 N CA 0.307 53.442 53.050 0.143 0.000 1.064 3 N CB 0.238 38.788 38.487 0.105 0.000 2.854 3 N HN -0.090 nan 8.380 nan 0.000 0.393 4 S N -0.133 115.634 115.700 0.111 0.000 4.155 4 S HA -0.347 4.125 4.470 0.003 0.000 0.538 4 S C 1.451 176.137 174.600 0.144 0.000 1.768 4 S CA 2.269 60.528 58.200 0.098 0.000 4.139 4 S CB -1.467 61.767 63.200 0.057 0.000 0.908 4 S HN 0.623 nan 8.310 nan 0.000 0.461 5 R N 0.291 120.867 120.500 0.126 0.000 2.133 5 R HA -0.243 4.099 4.340 0.003 0.000 0.245 5 R C 2.148 178.592 176.300 0.241 0.000 1.137 5 R CA 2.372 58.572 56.100 0.167 0.000 0.947 5 R CB -0.952 29.413 30.300 0.109 0.000 0.865 5 R HN 0.707 nan 8.270 nan 0.000 0.437 6 Y N 1.945 122.305 120.300 0.101 0.000 2.181 6 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 6 Y C 2.578 178.598 175.900 0.200 0.000 1.146 6 Y CA 1.884 60.042 58.100 0.098 0.000 1.164 6 Y CB -0.596 37.880 38.460 0.028 0.000 0.982 6 Y HN -0.038 nan 8.280 nan 0.000 0.515 7 T N -0.336 114.237 114.554 0.032 0.000 2.867 7 T HA -0.181 4.171 4.350 0.003 0.000 0.268 7 T C 1.884 176.595 174.700 0.019 0.000 1.057 7 T CA 1.434 63.509 62.100 -0.042 0.000 1.136 7 T CB -0.533 68.383 68.868 0.080 0.000 0.874 7 T HN 0.631 nan 8.240 nan 0.000 0.466 8 H N -0.390 118.694 119.070 0.023 0.000 2.326 8 H HA -0.095 4.463 4.556 0.002 0.000 0.301 8 H C 2.237 177.584 175.328 0.032 0.000 1.081 8 H CA 1.751 57.819 56.048 0.033 0.000 1.334 8 H CB -0.460 29.340 29.762 0.063 0.000 1.385 8 H HN 0.460 nan 8.280 nan 0.000 0.504 9 F N 1.615 121.537 119.950 -0.046 0.000 2.091 9 F HA -0.259 4.270 4.527 0.002 0.000 0.299 9 F C 2.393 178.076 175.800 -0.195 0.000 1.103 9 F CA 1.501 59.427 58.000 -0.123 0.000 1.228 9 F CB -0.701 38.257 39.000 -0.071 0.000 0.984 9 F HN 0.091 nan 8.300 nan 0.000 0.477 10 L N -0.280 120.774 121.223 -0.282 0.000 2.017 10 L HA -0.254 4.088 4.340 0.003 0.000 0.208 10 L C 2.401 179.139 176.870 -0.221 0.000 1.073 10 L CA 1.993 56.636 54.840 -0.328 0.000 0.745 10 L CB -1.239 40.657 42.059 -0.271 0.000 0.894 10 L HN 0.197 nan 8.230 nan 0.000 0.432 11 T N -1.305 113.136 114.554 -0.189 0.000 2.759 11 T HA -0.297 4.055 4.350 0.003 0.000 0.269 11 T C 1.747 176.333 174.700 -0.189 0.000 1.042 11 T CA 1.704 63.717 62.100 -0.146 0.000 1.140 11 T CB -0.155 68.627 68.868 -0.144 0.000 0.864 11 T HN 0.323 nan 8.240 nan 0.000 0.455 12 Q N 0.773 120.369 119.800 -0.341 0.000 2.033 12 Q HA 0.179 4.521 4.340 0.003 0.000 0.196 12 Q C 2.045 177.805 176.000 -0.400 0.000 0.970 12 Q CA 1.331 56.916 55.803 -0.362 0.000 0.828 12 Q CB -0.181 28.292 28.738 -0.442 0.000 0.895 12 Q HN 0.464 nan 8.270 nan 0.000 0.440 13 A N -1.299 121.180 122.820 -0.570 0.000 2.431 13 A HA 0.174 4.495 4.320 0.003 0.000 0.239 13 A C -0.414 177.015 177.584 -0.257 0.000 1.230 13 A CA -0.383 51.296 52.037 -0.596 0.000 0.928 13 A CB 0.124 18.685 19.000 -0.730 0.000 1.006 13 A HN 0.454 nan 8.150 nan 0.000 0.520 14 Y N 0.710 120.819 120.300 -0.319 0.000 2.320 14 Y HA 0.529 5.080 4.550 0.002 0.000 0.334 14 Y C -1.081 174.837 175.900 0.030 0.000 1.055 14 Y CA -1.322 56.693 58.100 -0.143 0.000 1.143 14 Y CB 1.034 39.383 38.460 -0.184 0.000 1.193 14 Y HN 0.163 nan 8.280 nan 0.000 0.477 15 D N 4.408 124.474 120.400 -0.556 0.000 2.337 15 D HA 0.369 5.011 4.640 0.003 0.000 0.238 15 D C 0.256 176.271 176.300 -0.474 0.000 1.331 15 D CA 0.232 53.982 54.000 -0.418 0.000 0.967 15 D CB 0.968 41.714 40.800 -0.090 0.000 1.382 15 D HN 0.682 nan 8.370 nan 0.000 0.549 16 A N 4.047 126.394 122.820 -0.788 0.000 1.873 16 A HA -0.124 4.197 4.320 0.003 0.000 0.218 16 A C 0.778 178.287 177.584 -0.125 0.000 1.193 16 A CA 1.236 53.050 52.037 -0.371 0.000 0.629 16 A CB 0.008 18.928 19.000 -0.133 0.000 0.826 16 A HN 0.396 nan 8.150 nan 0.000 0.447 17 K N 0.892 121.209 120.400 -0.139 0.000 2.540 17 K HA 0.324 4.645 4.320 0.003 0.000 0.218 17 K C -3.019 173.453 176.600 -0.212 0.000 1.017 17 K CA -1.623 54.574 56.287 -0.151 0.000 1.029 17 K CB 1.360 33.803 32.500 -0.096 0.000 1.348 17 K HN 0.309 nan 8.250 nan 0.000 0.508 18 P HA 0.086 nan 4.420 nan 0.000 0.276 18 P C 0.286 177.311 177.300 -0.457 0.000 1.235 18 P CA -0.198 62.592 63.100 -0.516 0.000 0.772 18 P CB 1.539 32.633 31.700 -1.010 0.000 0.871 19 Q N 2.438 122.042 119.800 -0.326 0.000 1.946 19 Q HA 0.076 4.418 4.340 0.003 0.000 0.199 19 Q C 1.106 176.939 176.000 -0.277 0.000 0.979 19 Q CA 1.554 57.222 55.803 -0.225 0.000 0.834 19 Q CB -0.817 27.857 28.738 -0.107 0.000 0.899 19 Q HN 0.694 nan 8.270 nan 0.000 0.431 20 G N -0.318 108.317 108.800 -0.275 0.000 2.434 20 G HA2 0.498 4.460 3.960 0.003 0.000 0.330 20 G HA3 0.498 4.460 3.960 0.003 0.000 0.330 20 G C -0.513 174.087 174.900 -0.500 0.000 1.155 20 G CA -0.498 44.461 45.100 -0.235 0.000 0.917 20 G HN 0.190 nan 8.290 nan 0.000 0.493 21 R N 0.475 120.788 120.500 -0.312 0.000 2.816 21 R HA 0.205 4.547 4.340 0.003 0.000 0.382 21 R C -0.639 175.663 176.300 0.004 0.000 1.140 21 R CA -0.416 55.505 56.100 -0.298 0.000 1.050 21 R CB 0.444 30.599 30.300 -0.241 0.000 1.396 21 R HN 0.756 nan 8.270 nan 0.000 0.583 22 D N -1.988 118.468 120.400 0.092 0.000 2.616 22 D HA 0.125 4.766 4.640 0.003 0.000 0.260 22 D C 0.397 176.792 176.300 0.159 0.000 1.158 22 D CA -0.654 53.413 54.000 0.112 0.000 1.085 22 D CB 0.391 41.227 40.800 0.060 0.000 1.222 22 D HN -0.313 nan 8.370 nan 0.000 0.626 23 D N -0.584 119.883 120.400 0.112 0.000 2.104 23 D HA -0.131 4.511 4.640 0.003 0.000 0.194 23 D C 1.957 178.317 176.300 0.101 0.000 0.994 23 D CA 1.285 55.353 54.000 0.113 0.000 0.830 23 D CB -0.052 40.803 40.800 0.092 0.000 0.959 23 D HN 0.319 nan 8.370 nan 0.000 0.452 24 R N -0.812 119.741 120.500 0.087 0.000 2.083 24 R HA -0.198 4.144 4.340 0.003 0.000 0.237 24 R C 2.366 178.700 176.300 0.057 0.000 1.137 24 R CA 1.287 57.426 56.100 0.066 0.000 0.951 24 R CB -0.410 29.924 30.300 0.057 0.000 0.851 24 R HN 0.327 nan 8.270 nan 0.000 0.434 25 Y N 0.167 120.445 120.300 -0.036 0.000 2.181 25 Y HA -0.266 4.285 4.550 0.002 0.000 0.288 25 Y C 2.288 178.127 175.900 -0.102 0.000 1.146 25 Y CA 1.216 59.268 58.100 -0.079 0.000 1.164 25 Y CB -0.716 37.689 38.460 -0.091 0.000 0.982 25 Y HN 0.050 nan 8.280 nan 0.000 0.515 26 c N 1.023 119.479 118.600 -0.240 0.000 2.413 26 c HA -0.197 4.375 4.570 0.003 0.000 0.276 26 c C 2.760 176.659 174.090 -0.319 0.000 1.248 26 c CA 1.830 57.948 56.329 -0.352 0.000 1.742 26 c CB -1.218 41.252 42.510 -0.066 0.000 2.017 26 c HN 0.815 nan 8.230 nan 0.000 0.481 27 E N 0.444 120.587 120.200 -0.096 0.000 2.152 27 E HA -0.155 4.197 4.350 0.003 0.000 0.192 27 E C 2.032 178.585 176.600 -0.080 0.000 0.983 27 E CA 1.634 58.041 56.400 0.012 0.000 0.818 27 E CB -0.289 29.473 29.700 0.104 0.000 0.758 27 E HN 0.589 nan 8.360 nan 0.000 0.467 28 S N -0.014 115.600 115.700 -0.142 0.000 2.377 28 S HA -0.098 4.374 4.470 0.003 0.000 0.223 28 S C 2.084 176.550 174.600 -0.224 0.000 1.030 28 S CA 0.840 58.956 58.200 -0.140 0.000 0.970 28 S CB -0.329 62.810 63.200 -0.102 0.000 0.830 28 S HN 0.477 nan 8.310 nan 0.000 0.473 29 I N 0.611 120.933 120.570 -0.414 0.000 2.353 29 I HA -0.088 4.084 4.170 0.003 0.000 0.248 29 I C 2.328 178.235 176.117 -0.350 0.000 1.119 29 I CA 1.096 62.101 61.300 -0.492 0.000 1.417 29 I CB -0.135 37.294 38.000 -0.950 0.000 1.078 29 I HN 0.294 nan 8.210 nan 0.000 0.421 30 M N 0.087 119.490 119.600 -0.328 0.000 2.067 30 M HA -0.209 4.272 4.480 0.003 0.000 0.260 30 M C 2.420 178.664 176.300 -0.093 0.000 1.069 30 M CA 1.662 56.837 55.300 -0.210 0.000 1.117 30 M CB -1.468 30.896 32.600 -0.393 0.000 1.334 30 M HN 0.220 nan 8.290 nan 0.000 0.407 31 R N -0.124 120.338 120.500 -0.064 0.000 2.083 31 R HA -0.191 4.150 4.340 0.003 0.000 0.237 31 R C 2.299 178.578 176.300 -0.034 0.000 1.137 31 R CA 2.001 58.091 56.100 -0.016 0.000 0.951 31 R CB -0.384 29.913 30.300 -0.006 0.000 0.851 31 R HN 0.390 nan 8.270 nan 0.000 0.434 32 R N 0.158 120.615 120.500 -0.071 0.000 2.092 32 R HA -0.110 4.232 4.340 0.003 0.000 0.231 32 R C 1.819 178.083 176.300 -0.060 0.000 1.119 32 R CA 1.458 57.517 56.100 -0.068 0.000 0.970 32 R CB -0.116 30.125 30.300 -0.098 0.000 0.864 32 R HN -0.084 nan 8.270 nan 0.000 0.440 33 R N -0.329 120.130 120.500 -0.069 0.000 2.299 33 R HA 0.151 4.492 4.340 0.003 0.000 0.197 33 R C 0.642 176.930 176.300 -0.020 0.000 0.971 33 R CA 0.925 57.000 56.100 -0.042 0.000 1.030 33 R CB 0.156 30.445 30.300 -0.019 0.000 0.932 33 R HN 0.593 nan 8.270 nan 0.000 0.477 34 G N -0.077 108.714 108.800 -0.015 0.000 2.149 34 G HA2 -0.223 3.739 3.960 0.003 0.000 0.235 34 G HA3 -0.223 3.739 3.960 0.003 0.000 0.235 34 G C -0.116 174.790 174.900 0.010 0.000 1.018 34 G CA 0.026 45.127 45.100 0.003 0.000 0.728 34 G HN 0.205 nan 8.290 nan 0.000 0.508 35 L N 1.845 123.072 121.223 0.006 0.000 2.851 35 L HA 0.435 4.776 4.340 0.003 0.000 0.237 35 L C 1.338 178.232 176.870 0.041 0.000 1.257 35 L CA 1.043 55.890 54.840 0.012 0.000 1.061 35 L CB 0.017 42.072 42.059 -0.006 0.000 1.372 35 L HN 0.570 nan 8.230 nan 0.000 0.493 36 T N -5.870 108.707 114.554 0.039 0.000 2.906 36 T HA 0.586 4.938 4.350 0.003 0.000 0.295 36 T C 0.211 174.931 174.700 0.033 0.000 1.075 36 T CA -0.769 61.358 62.100 0.045 0.000 1.005 36 T CB 1.836 70.750 68.868 0.076 0.000 1.136 36 T HN -0.179 nan 8.240 nan 0.000 0.498 37 S N 2.310 118.022 115.700 0.020 0.000 3.727 37 S HA -0.057 4.415 4.470 0.003 0.000 0.444 37 S C -2.255 172.380 174.600 0.058 0.000 0.867 37 S CA -0.083 58.187 58.200 0.118 0.000 1.324 37 S CB -1.294 62.021 63.200 0.192 0.000 0.890 37 S HN 0.964 nan 8.310 nan 0.000 0.599 38 P HA 0.561 nan 4.420 nan 0.000 0.290 38 P C -0.120 177.015 177.300 -0.274 0.000 1.275 38 P CA -0.768 62.008 63.100 -0.539 0.000 0.841 38 P CB 0.537 31.691 31.700 -0.910 0.000 1.042 39 c N 2.029 120.475 118.600 -0.257 0.000 2.653 39 c HA 0.229 4.800 4.570 0.003 0.000 0.421 39 c C 0.955 175.014 174.090 -0.051 0.000 1.334 39 c CA -0.907 55.374 56.329 -0.079 0.000 1.885 39 c CB -0.861 41.605 42.510 -0.073 0.000 2.645 39 c HN 0.446 nan 8.230 nan 0.000 0.601 40 K N 2.723 123.163 120.400 0.067 0.000 2.451 40 K HA -0.012 4.309 4.320 0.003 0.000 0.280 40 K C 1.242 177.912 176.600 0.116 0.000 1.020 40 K CA 0.484 56.806 56.287 0.058 0.000 1.008 40 K CB 0.595 33.124 32.500 0.048 0.000 0.917 40 K HN 0.894 nan 8.250 nan 0.000 0.478 41 D N 3.633 124.057 120.400 0.041 0.000 2.269 41 D HA -0.105 4.537 4.640 0.003 0.000 0.208 41 D C 0.820 177.193 176.300 0.122 0.000 0.963 41 D CA 0.660 54.687 54.000 0.044 0.000 0.864 41 D CB 0.312 41.109 40.800 -0.005 0.000 0.936 41 D HN 0.453 nan 8.370 nan 0.000 0.505 42 I N -1.275 119.356 120.570 0.101 0.000 2.842 42 I HA 0.394 4.566 4.170 0.003 0.000 0.297 42 I C -2.088 174.013 176.117 -0.027 0.000 1.380 42 I CA -0.737 60.607 61.300 0.073 0.000 1.018 42 I CB 2.247 40.282 38.000 0.059 0.000 1.311 42 I HN -0.189 nan 8.210 nan 0.000 0.439 43 N N 2.578 121.208 118.700 -0.116 0.000 2.635 43 N HA 0.463 5.204 4.740 0.003 0.000 0.260 43 N C -1.857 173.386 175.510 -0.444 0.000 1.078 43 N CA -0.285 52.576 53.050 -0.316 0.000 1.012 43 N CB 2.252 40.500 38.487 -0.397 0.000 1.677 43 N HN 0.505 nan 8.380 nan 0.000 0.514 44 T N 2.280 116.474 114.554 -0.600 0.000 2.856 44 T HA 0.585 4.936 4.350 0.003 0.000 0.283 44 T C -1.110 173.091 174.700 -0.833 0.000 1.008 44 T CA -0.233 61.487 62.100 -0.633 0.000 0.997 44 T CB 0.477 68.880 68.868 -0.775 0.000 0.992 44 T HN 0.230 nan 8.240 nan 0.000 0.454 45 F N 2.011 121.748 119.950 -0.354 0.000 2.482 45 F HA 0.559 5.088 4.527 0.003 0.000 0.331 45 F C 0.321 175.780 175.800 -0.569 0.000 1.115 45 F CA -1.166 56.606 58.000 -0.381 0.000 0.955 45 F CB 1.053 39.905 39.000 -0.247 0.000 1.136 45 F HN 0.283 nan 8.300 nan 0.000 0.452 46 I N 4.077 124.466 120.570 -0.302 0.000 2.396 46 I HA 0.257 4.428 4.170 0.003 0.000 0.292 46 I C -0.160 175.808 176.117 -0.247 0.000 0.999 46 I CA -0.629 60.507 61.300 -0.272 0.000 1.310 46 I CB 0.842 38.771 38.000 -0.119 0.000 1.404 46 I HN 0.508 nan 8.210 nan 0.000 0.496 47 H N 3.711 122.854 119.070 0.123 0.000 2.567 47 H HA 0.749 5.307 4.556 0.003 0.000 0.345 47 H C 0.545 176.003 175.328 0.216 0.000 1.169 47 H CA -0.209 55.883 56.048 0.072 0.000 1.227 47 H CB 1.899 31.681 29.762 0.034 0.000 1.607 47 H HN 0.886 nan 8.280 nan 0.000 0.534 48 G N 1.277 110.261 108.800 0.307 0.000 2.337 48 G HA2 -0.228 3.733 3.960 0.003 0.000 0.197 48 G HA3 -0.228 3.733 3.960 0.003 0.000 0.197 48 G C -0.625 174.501 174.900 0.376 0.000 1.238 48 G CA -0.704 44.587 45.100 0.318 0.000 1.119 48 G HN 0.667 nan 8.290 nan 0.000 0.514 49 N N 0.866 119.756 118.700 0.316 0.000 2.488 49 N HA 0.260 5.002 4.740 0.003 0.000 0.274 49 N C 1.367 177.033 175.510 0.260 0.000 1.111 49 N CA -0.080 53.126 53.050 0.259 0.000 0.974 49 N CB 1.374 39.962 38.487 0.169 0.000 1.089 49 N HN 0.625 nan 8.380 nan 0.000 0.465 50 K N 2.412 122.910 120.400 0.162 0.000 2.002 50 K HA -0.146 4.176 4.320 0.003 0.000 0.209 50 K C 1.474 178.131 176.600 0.096 0.000 1.048 50 K CA 0.992 57.296 56.287 0.028 0.000 0.930 50 K CB 0.024 32.484 32.500 -0.066 0.000 0.714 50 K HN 0.354 nan 8.250 nan 0.000 0.438 51 R N 1.442 121.997 120.500 0.092 0.000 2.119 51 R HA -0.126 4.215 4.340 0.003 0.000 0.246 51 R C 1.992 178.352 176.300 0.100 0.000 1.146 51 R CA 2.264 58.410 56.100 0.076 0.000 0.962 51 R CB -0.768 29.568 30.300 0.061 0.000 0.863 51 R HN 0.152 nan 8.270 nan 0.000 0.442 52 S N -0.252 115.536 115.700 0.146 0.000 2.402 52 S HA -0.050 4.422 4.470 0.003 0.000 0.229 52 S C 2.066 176.847 174.600 0.301 0.000 1.021 52 S CA 1.238 59.548 58.200 0.183 0.000 0.974 52 S CB -0.247 63.046 63.200 0.154 0.000 0.800 52 S HN 0.288 nan 8.310 nan 0.000 0.484 53 I N 1.336 122.091 120.570 0.309 0.000 2.252 53 I HA -0.151 4.021 4.170 0.003 0.000 0.245 53 I C 2.344 178.526 176.117 0.108 0.000 1.102 53 I CA 1.148 62.580 61.300 0.221 0.000 1.385 53 I CB -0.144 37.957 38.000 0.168 0.000 1.064 53 I HN 0.151 nan 8.210 nan 0.000 0.414 54 K N 0.853 121.304 120.400 0.085 0.000 2.148 54 K HA -0.047 4.274 4.320 0.003 0.000 0.204 54 K C 2.013 178.616 176.600 0.004 0.000 1.050 54 K CA 1.230 57.524 56.287 0.011 0.000 0.942 54 K CB -0.224 32.260 32.500 -0.026 0.000 0.724 54 K HN 0.286 nan 8.250 nan 0.000 0.446 55 A N 0.367 123.215 122.820 0.046 0.000 2.168 55 A HA -0.059 4.263 4.320 0.003 0.000 0.215 55 A C 1.815 179.427 177.584 0.046 0.000 1.152 55 A CA 0.848 52.909 52.037 0.040 0.000 0.716 55 A CB -0.483 18.549 19.000 0.053 0.000 0.794 55 A HN 0.156 nan 8.150 nan 0.000 0.465 56 I N -0.833 119.774 120.570 0.063 0.000 2.454 56 I HA -0.253 3.919 4.170 0.003 0.000 0.254 56 I C 1.976 178.102 176.117 0.015 0.000 1.156 56 I CA 0.994 62.327 61.300 0.056 0.000 1.433 56 I CB -0.307 37.718 38.000 0.042 0.000 1.082 56 I HN 0.369 nan 8.210 nan 0.000 0.432 57 c N 1.010 119.605 118.600 -0.009 0.000 2.491 57 c HA 0.012 4.584 4.570 0.003 0.000 0.277 57 c C 1.125 175.205 174.090 -0.017 0.000 1.455 57 c CA 0.031 56.345 56.329 -0.025 0.000 1.758 57 c CB -2.015 40.462 42.510 -0.054 0.000 1.745 57 c HN 0.432 nan 8.230 nan 0.000 0.558 58 E N 0.244 120.440 120.200 -0.006 0.000 2.339 58 E HA 0.255 4.606 4.350 0.003 0.000 0.262 58 E C -1.080 175.523 176.600 0.004 0.000 0.934 58 E CA -0.806 55.591 56.400 -0.005 0.000 0.802 58 E CB 0.453 30.149 29.700 -0.007 0.000 1.275 58 E HN 0.016 nan 8.360 nan 0.000 0.427 59 N N 1.517 120.219 118.700 0.003 0.000 2.807 59 N HA 0.051 4.792 4.740 0.003 0.000 0.259 59 N C 0.164 175.678 175.510 0.007 0.000 1.149 59 N CA 0.230 53.284 53.050 0.007 0.000 1.042 59 N CB 0.552 39.041 38.487 0.004 0.000 1.367 59 N HN 0.633 nan 8.380 nan 0.000 0.516 60 K N 0.465 120.872 120.400 0.011 0.000 2.824 60 K HA 0.122 4.443 4.320 0.003 0.000 0.178 60 K C 0.252 176.863 176.600 0.018 0.000 1.749 60 K CA 0.063 56.358 56.287 0.012 0.000 1.342 60 K CB 0.100 32.606 32.500 0.010 0.000 1.902 60 K HN 0.050 nan 8.250 nan 0.000 0.618 61 N N 0.313 119.030 118.700 0.029 0.000 2.116 61 N HA 0.289 5.031 4.740 0.003 0.000 0.230 61 N C -0.910 174.632 175.510 0.055 0.000 1.326 61 N CA 0.401 53.478 53.050 0.045 0.000 0.867 61 N CB 1.943 40.474 38.487 0.073 0.000 1.174 61 N HN 0.353 nan 8.380 nan 0.000 0.506 62 G N -0.621 108.200 108.800 0.036 0.000 2.672 62 G HA2 0.587 4.548 3.960 0.003 0.000 0.292 62 G HA3 0.587 4.548 3.960 0.003 0.000 0.292 62 G C -1.499 173.416 174.900 0.025 0.000 1.375 62 G CA -0.609 44.511 45.100 0.033 0.000 0.890 62 G HN 0.200 nan 8.290 nan 0.000 0.476 63 N N 0.051 118.769 118.700 0.029 0.000 2.242 63 N HA 0.519 5.261 4.740 0.003 0.000 0.292 63 N C -2.976 172.567 175.510 0.055 0.000 1.125 63 N CA -1.363 51.708 53.050 0.034 0.000 0.783 63 N CB 3.429 41.935 38.487 0.032 0.000 1.558 63 N HN 0.172 nan 8.380 nan 0.000 0.472 64 P HA -0.013 nan 4.420 nan 0.000 0.262 64 P C -1.337 176.025 177.300 0.104 0.000 1.199 64 P CA 0.655 63.788 63.100 0.055 0.000 0.763 64 P CB 0.179 31.896 31.700 0.027 0.000 0.790 65 H N 3.471 122.538 119.070 -0.005 0.000 2.538 65 H HA 0.520 5.077 4.556 0.002 0.000 0.353 65 H C 0.638 175.962 175.328 -0.006 0.000 1.109 65 H CA -0.380 55.664 56.048 -0.007 0.000 1.192 65 H CB 0.874 30.631 29.762 -0.008 0.000 1.555 65 H HN 0.338 nan 8.280 nan 0.000 0.518 66 R N 0.592 120.764 120.500 -0.546 0.000 3.724 66 R HA -0.243 4.099 4.340 0.003 0.000 0.526 66 R C 1.587 177.791 176.300 -0.160 0.000 0.241 66 R CA 1.610 57.484 56.100 -0.376 0.000 1.638 66 R CB -0.567 29.492 30.300 -0.401 0.000 0.980 66 R HN 0.947 nan 8.270 nan 0.000 0.575 67 E N 1.093 121.225 120.200 -0.114 0.000 2.028 67 E HA -0.184 4.167 4.350 0.003 0.000 0.191 67 E C 0.273 176.847 176.600 -0.043 0.000 0.988 67 E CA 2.060 58.421 56.400 -0.065 0.000 0.799 67 E CB -0.237 29.432 29.700 -0.051 0.000 0.755 67 E HN 0.681 nan 8.360 nan 0.000 0.447 68 N N 0.159 118.838 118.700 -0.035 0.000 2.598 68 N HA 0.332 5.073 4.740 0.003 0.000 0.295 68 N C -0.650 174.864 175.510 0.006 0.000 1.729 68 N CA -0.172 52.870 53.050 -0.014 0.000 0.877 68 N CB 0.264 38.742 38.487 -0.016 0.000 1.405 68 N HN 0.055 nan 8.380 nan 0.000 0.491 69 L N -0.485 120.751 121.223 0.022 0.000 2.171 69 L HA 0.701 5.042 4.340 0.003 0.000 0.253 69 L C -0.212 176.709 176.870 0.085 0.000 1.054 69 L CA -1.092 53.786 54.840 0.064 0.000 0.927 69 L CB 1.359 43.484 42.059 0.111 0.000 1.513 69 L HN -0.055 nan 8.230 nan 0.000 0.471 70 R N 1.017 121.572 120.500 0.092 0.000 2.564 70 R HA 0.537 4.879 4.340 0.003 0.000 0.284 70 R C -1.441 174.887 176.300 0.047 0.000 1.031 70 R CA -0.533 55.611 56.100 0.074 0.000 0.904 70 R CB 2.515 32.833 30.300 0.030 0.000 1.199 70 R HN 0.513 nan 8.270 nan 0.000 0.443 71 I N 1.353 121.935 120.570 0.020 0.000 2.437 71 I HA 0.240 4.412 4.170 0.003 0.000 0.298 71 I C 0.494 176.601 176.117 -0.017 0.000 0.984 71 I CA -0.087 61.163 61.300 -0.084 0.000 1.214 71 I CB 1.605 39.459 38.000 -0.244 0.000 1.365 71 I HN 0.762 nan 8.210 nan 0.000 0.469 72 S N 6.026 121.734 115.700 0.014 0.000 2.592 72 S HA 0.291 4.762 4.470 0.003 0.000 0.271 72 S C 0.620 175.256 174.600 0.060 0.000 1.326 72 S CA -0.354 57.906 58.200 0.101 0.000 1.024 72 S CB 1.335 64.716 63.200 0.302 0.000 0.921 72 S HN 0.785 nan 8.310 nan 0.000 0.527 73 K N 1.055 121.488 120.400 0.055 0.000 2.211 73 K HA 0.048 4.370 4.320 0.003 0.000 0.201 73 K C 1.070 177.661 176.600 -0.015 0.000 1.052 73 K CA 0.768 57.063 56.287 0.013 0.000 0.973 73 K CB -0.071 32.436 32.500 0.011 0.000 0.766 73 K HN 0.797 nan 8.250 nan 0.000 0.466 74 S N 0.078 115.758 115.700 -0.033 0.000 2.687 74 S HA 0.356 4.828 4.470 0.003 0.000 0.283 74 S C 0.037 174.494 174.600 -0.239 0.000 1.170 74 S CA -0.859 57.248 58.200 -0.155 0.000 1.008 74 S CB 1.952 65.000 63.200 -0.255 0.000 1.026 74 S HN -0.073 nan 8.310 nan 0.000 0.541 75 S N 0.680 116.149 115.700 -0.386 0.000 2.616 75 S HA 0.723 5.195 4.470 0.003 0.000 0.277 75 S C -1.124 173.023 174.600 -0.756 0.000 1.234 75 S CA -0.405 57.422 58.200 -0.621 0.000 1.028 75 S CB 0.043 62.539 63.200 -1.173 0.000 0.988 75 S HN 0.564 nan 8.310 nan 0.000 0.522 76 F N 0.692 120.351 119.950 -0.484 0.000 2.603 76 F HA 0.411 4.940 4.527 0.002 0.000 0.317 76 F C 0.264 176.098 175.800 0.057 0.000 1.066 76 F CA -0.977 56.962 58.000 -0.102 0.000 0.941 76 F CB 1.242 40.239 39.000 -0.005 0.000 1.291 76 F HN 0.244 nan 8.300 nan 0.000 0.472 77 Q N 2.172 122.262 119.800 0.485 0.000 2.267 77 Q HA 0.595 4.937 4.340 0.003 0.000 0.255 77 Q C -0.717 175.479 176.000 0.326 0.000 0.923 77 Q CA -0.383 55.703 55.803 0.472 0.000 0.925 77 Q CB 1.879 30.862 28.738 0.408 0.000 1.195 77 Q HN 0.600 nan 8.270 nan 0.000 0.417 78 V N -0.631 119.428 119.914 0.242 0.000 3.087 78 V HA 0.792 4.913 4.120 0.003 0.000 0.306 78 V C -0.644 175.486 176.094 0.061 0.000 1.187 78 V CA -0.811 61.488 62.300 -0.000 0.000 0.999 78 V CB 2.361 34.111 31.823 -0.122 0.000 1.049 78 V HN 0.644 nan 8.190 nan 0.000 0.431 79 T N 1.724 116.282 114.554 0.008 0.000 2.881 79 T HA 0.587 4.939 4.350 0.003 0.000 0.291 79 T C -0.281 174.435 174.700 0.027 0.000 0.990 79 T CA -0.358 61.832 62.100 0.149 0.000 0.976 79 T CB 1.489 70.615 68.868 0.430 0.000 0.970 79 T HN 0.922 nan 8.240 nan 0.000 0.438 80 T N 2.543 117.071 114.554 -0.042 0.000 2.767 80 T HA 0.381 4.732 4.350 0.003 0.000 0.284 80 T C -0.122 174.589 174.700 0.019 0.000 0.973 80 T CA -0.416 61.617 62.100 -0.111 0.000 0.996 80 T CB 0.208 68.993 68.868 -0.137 0.000 0.927 80 T HN 0.694 nan 8.240 nan 0.000 0.456 81 c N 4.178 122.777 118.600 -0.002 0.000 2.251 81 c HA 0.574 5.146 4.570 0.003 0.000 0.323 81 c C 0.464 174.641 174.090 0.144 0.000 1.241 81 c CA -1.114 55.232 56.329 0.029 0.000 1.601 81 c CB -0.562 41.839 42.510 -0.181 0.000 2.251 81 c HN 0.874 nan 8.230 nan 0.000 0.488 82 K N 3.500 124.058 120.400 0.263 0.000 2.293 82 K HA 0.588 4.910 4.320 0.003 0.000 0.267 82 K C -0.530 176.257 176.600 0.312 0.000 1.010 82 K CA -0.457 55.989 56.287 0.264 0.000 0.875 82 K CB 0.581 33.175 32.500 0.157 0.000 1.106 82 K HN 0.608 nan 8.250 nan 0.000 0.450 83 L N 4.925 126.266 121.223 0.197 0.000 2.485 83 L HA 0.176 4.518 4.340 0.003 0.000 0.275 83 L C -0.274 176.546 176.870 -0.082 0.000 1.207 83 L CA 0.840 55.519 54.840 -0.268 0.000 0.855 83 L CB 0.129 41.937 42.059 -0.420 0.000 1.114 83 L HN 0.970 nan 8.230 nan 0.000 0.485 84 H N 2.813 121.771 119.070 -0.187 0.000 2.869 84 H HA 0.922 5.480 4.556 0.003 0.000 0.342 84 H C 0.251 175.517 175.328 -0.104 0.000 1.250 84 H CA -0.444 55.546 56.048 -0.095 0.000 1.217 84 H CB 1.222 30.956 29.762 -0.046 0.000 1.917 84 H HN 0.881 nan 8.280 nan 0.000 0.586 85 G N -0.748 107.992 108.800 -0.101 0.000 2.578 85 G HA2 0.180 4.142 3.960 0.003 0.000 0.232 85 G HA3 0.180 4.142 3.960 0.003 0.000 0.232 85 G C 0.539 175.392 174.900 -0.078 0.000 1.176 85 G CA 0.129 45.139 45.100 -0.150 0.000 0.968 85 G HN 1.766 nan 8.290 nan 0.000 0.583 86 G N -1.009 107.730 108.800 -0.102 0.000 4.490 86 G HA2 0.555 4.516 3.960 0.003 0.000 0.233 86 G HA3 0.555 4.516 3.960 0.003 0.000 0.233 86 G C -0.126 174.740 174.900 -0.056 0.000 1.027 86 G CA 1.635 46.701 45.100 -0.057 0.000 0.829 86 G HN 1.656 nan 8.290 nan 0.000 0.343 87 S N 1.476 117.120 115.700 -0.092 0.000 2.707 87 S HA 0.602 5.074 4.470 0.003 0.000 0.303 87 S C -2.100 172.398 174.600 -0.171 0.000 1.132 87 S CA -1.191 56.980 58.200 -0.048 0.000 1.046 87 S CB 2.115 65.344 63.200 0.049 0.000 1.004 87 S HN 0.019 nan 8.310 nan 0.000 0.483 88 P HA 0.180 nan 4.420 nan 0.000 0.256 88 P C -0.880 175.995 177.300 -0.709 0.000 1.335 88 P CA -0.060 62.717 63.100 -0.538 0.000 0.808 88 P CB -0.305 31.012 31.700 -0.638 0.000 1.305 89 W N 1.010 122.269 121.300 -0.068 0.000 2.606 89 W HA 0.426 5.088 4.660 0.003 0.000 0.332 89 W C -2.183 174.302 176.519 -0.055 0.000 1.052 89 W CA -2.820 54.497 57.345 -0.047 0.000 1.223 89 W CB 0.231 29.670 29.460 -0.035 0.000 1.383 89 W HN -0.205 nan 8.180 nan 0.000 0.524 90 P HA -0.010 nan 4.420 nan 0.000 0.266 90 P C -1.945 175.406 177.300 0.084 0.000 1.193 90 P CA -0.526 62.637 63.100 0.106 0.000 0.770 90 P CB -0.170 31.596 31.700 0.110 0.000 0.836 91 P HA 0.092 nan 4.420 nan 0.000 0.271 91 P C -0.647 176.642 177.300 -0.019 0.000 1.226 91 P CA -0.048 63.067 63.100 0.025 0.000 0.765 91 P CB 0.278 31.991 31.700 0.021 0.000 0.835 92 c N 3.537 122.121 118.600 -0.025 0.000 2.637 92 c HA 0.128 4.699 4.570 0.003 0.000 0.418 92 c C 0.808 174.775 174.090 -0.205 0.000 1.319 92 c CA -0.408 55.830 56.329 -0.152 0.000 1.949 92 c CB -0.398 42.060 42.510 -0.087 0.000 2.639 92 c HN 0.495 nan 8.230 nan 0.000 0.594 93 Q N 2.504 122.057 119.800 -0.412 0.000 2.431 93 Q HA 0.346 4.688 4.340 0.003 0.000 0.249 93 Q C -1.190 174.634 176.000 -0.293 0.000 1.025 93 Q CA -0.007 55.599 55.803 -0.328 0.000 0.835 93 Q CB 1.066 29.403 28.738 -0.668 0.000 1.207 93 Q HN 0.701 nan 8.270 nan 0.000 0.490 94 Y N 1.069 121.441 120.300 0.121 0.000 2.420 94 Y HA 0.440 4.992 4.550 0.002 0.000 0.334 94 Y C 0.457 176.449 175.900 0.153 0.000 1.094 94 Y CA -0.708 57.470 58.100 0.130 0.000 1.126 94 Y CB 1.333 39.823 38.460 0.050 0.000 1.217 94 Y HN 0.180 nan 8.280 nan 0.000 0.462 95 R N 1.753 122.440 120.500 0.312 0.000 2.437 95 R HA 0.719 5.060 4.340 0.003 0.000 0.310 95 R C -0.957 175.441 176.300 0.162 0.000 0.955 95 R CA -1.027 55.175 56.100 0.170 0.000 0.851 95 R CB 1.726 32.078 30.300 0.087 0.000 1.161 95 R HN 0.750 nan 8.270 nan 0.000 0.446 96 A N 1.896 124.795 122.820 0.132 0.000 2.301 96 A HA 0.620 4.942 4.320 0.003 0.000 0.312 96 A C -0.404 177.242 177.584 0.104 0.000 1.182 96 A CA -0.291 51.824 52.037 0.130 0.000 0.826 96 A CB 0.773 19.867 19.000 0.156 0.000 1.134 96 A HN 0.563 nan 8.150 nan 0.000 0.501 97 T N 1.964 116.579 114.554 0.101 0.000 2.906 97 T HA 0.592 4.944 4.350 0.003 0.000 0.302 97 T C -0.064 174.692 174.700 0.093 0.000 1.002 97 T CA 0.024 62.179 62.100 0.091 0.000 0.988 97 T CB 1.267 70.193 68.868 0.097 0.000 0.972 97 T HN 1.062 nan 8.240 nan 0.000 0.447 98 A N 2.603 125.478 122.820 0.093 0.000 2.304 98 A HA 0.977 5.299 4.320 0.003 0.000 0.301 98 A C 0.549 178.209 177.584 0.127 0.000 1.132 98 A CA -0.369 51.730 52.037 0.104 0.000 0.819 98 A CB 0.797 19.842 19.000 0.076 0.000 1.094 98 A HN 1.061 nan 8.150 nan 0.000 0.492 99 G N -0.982 107.917 108.800 0.164 0.000 2.645 99 G HA2 0.571 4.533 3.960 0.003 0.000 0.292 99 G HA3 0.571 4.533 3.960 0.003 0.000 0.292 99 G C -1.914 173.171 174.900 0.309 0.000 1.415 99 G CA -0.404 44.825 45.100 0.215 0.000 0.785 99 G HN 1.050 nan 8.290 nan 0.000 0.483 100 F N 1.564 121.592 119.950 0.129 0.000 2.745 100 F HA 0.719 5.248 4.527 0.002 0.000 0.343 100 F C 0.042 175.924 175.800 0.137 0.000 1.196 100 F CA -0.768 57.310 58.000 0.130 0.000 1.021 100 F CB 0.979 40.029 39.000 0.084 0.000 1.297 100 F HN 0.765 nan 8.300 nan 0.000 0.486 101 R N 2.850 123.234 120.500 -0.194 0.000 2.826 101 R HA 0.437 4.779 4.340 0.003 0.000 0.269 101 R C -1.460 174.792 176.300 -0.080 0.000 1.031 101 R CA -1.327 54.687 56.100 -0.143 0.000 0.900 101 R CB 0.882 31.195 30.300 0.021 0.000 1.318 101 R HN 0.422 nan 8.270 nan 0.000 0.447 102 N N -0.135 118.540 118.700 -0.042 0.000 2.483 102 N HA 0.431 5.173 4.740 0.003 0.000 0.269 102 N C -0.576 174.950 175.510 0.026 0.000 1.209 102 N CA -0.442 52.621 53.050 0.022 0.000 0.969 102 N CB 1.333 39.794 38.487 -0.044 0.000 1.173 102 N HN 0.464 nan 8.380 nan 0.000 0.475 103 V N -2.010 117.921 119.914 0.028 0.000 2.876 103 V HA 0.703 4.825 4.120 0.003 0.000 0.312 103 V C -0.621 175.431 176.094 -0.070 0.000 1.085 103 V CA -0.945 61.337 62.300 -0.029 0.000 0.945 103 V CB 1.663 33.433 31.823 -0.089 0.000 1.017 103 V HN 0.278 nan 8.190 nan 0.000 0.428 104 V N 4.141 124.015 119.914 -0.067 0.000 2.435 104 V HA 0.808 4.929 4.120 0.003 0.000 0.290 104 V C 0.201 176.299 176.094 0.005 0.000 1.030 104 V CA 0.026 62.303 62.300 -0.038 0.000 0.881 104 V CB 1.302 33.120 31.823 -0.008 0.000 0.983 104 V HN 1.236 nan 8.190 nan 0.000 0.445 105 V N 1.702 121.621 119.914 0.009 0.000 3.160 105 V HA 1.042 5.164 4.120 0.003 0.000 0.310 105 V C -0.234 175.877 176.094 0.028 0.000 1.181 105 V CA -0.988 61.311 62.300 -0.002 0.000 1.047 105 V CB 1.988 33.757 31.823 -0.090 0.000 1.068 105 V HN 1.079 nan 8.190 nan 0.000 0.441 106 A N 0.712 123.557 122.820 0.042 0.000 2.317 106 A HA 0.832 5.154 4.320 0.003 0.000 0.327 106 A C -0.230 177.339 177.584 -0.026 0.000 1.178 106 A CA -0.372 51.691 52.037 0.043 0.000 0.817 106 A CB 0.777 19.838 19.000 0.101 0.000 1.189 106 A HN 1.197 nan 8.150 nan 0.000 0.489 107 c N 0.853 119.436 118.600 -0.027 0.000 2.529 107 c HA 0.775 5.347 4.570 0.003 0.000 0.329 107 c C -0.091 173.979 174.090 -0.033 0.000 1.194 107 c CA -0.546 55.752 56.329 -0.051 0.000 1.779 107 c CB 1.170 43.650 42.510 -0.050 0.000 2.322 107 c HN 0.854 nan 8.230 nan 0.000 0.500 108 E N 1.841 122.018 120.200 -0.038 0.000 2.528 108 E HA 0.187 4.539 4.350 0.003 0.000 0.277 108 E C -0.969 175.610 176.600 -0.035 0.000 0.980 108 E CA -0.172 56.213 56.400 -0.025 0.000 0.796 108 E CB 0.913 30.607 29.700 -0.009 0.000 1.427 108 E HN 0.730 nan 8.360 nan 0.000 0.394 109 N N 1.478 120.156 118.700 -0.036 0.000 2.815 109 N HA -0.199 4.543 4.740 0.003 0.000 0.248 109 N C 0.577 176.049 175.510 -0.063 0.000 1.110 109 N CA 1.501 54.525 53.050 -0.042 0.000 0.699 109 N CB -1.124 37.341 38.487 -0.036 0.000 1.040 109 N HN 0.944 nan 8.380 nan 0.000 0.555 110 G N -2.069 106.691 108.800 -0.066 0.000 2.176 110 G HA2 -0.276 3.686 3.960 0.003 0.000 0.253 110 G HA3 -0.276 3.686 3.960 0.003 0.000 0.253 110 G C -0.139 174.687 174.900 -0.124 0.000 0.979 110 G CA 0.430 45.481 45.100 -0.082 0.000 0.641 110 G HN 0.410 nan 8.290 nan 0.000 0.530 111 L N 1.024 122.168 121.223 -0.132 0.000 2.381 111 L HA 0.540 4.881 4.340 0.003 0.000 0.268 111 L C -2.352 174.446 176.870 -0.120 0.000 0.997 111 L CA -2.444 52.288 54.840 -0.180 0.000 0.818 111 L CB 2.734 44.641 42.059 -0.254 0.000 1.310 111 L HN -0.121 nan 8.230 nan 0.000 0.416 112 P HA 0.112 nan 4.420 nan 0.000 0.286 112 P C 0.114 177.149 177.300 -0.442 0.000 1.269 112 P CA -0.238 62.644 63.100 -0.363 0.000 0.787 112 P CB 1.543 32.886 31.700 -0.595 0.000 0.920 113 V N -0.469 119.291 119.914 -0.258 0.000 3.432 113 V HA 0.438 4.560 4.120 0.003 0.000 0.298 113 V C -0.171 176.037 176.094 0.190 0.000 1.464 113 V CA 0.201 62.489 62.300 -0.020 0.000 1.046 113 V CB -1.095 30.767 31.823 0.065 0.000 0.887 113 V HN 0.618 nan 8.190 nan 0.000 0.441 114 H N -0.284 118.777 119.070 -0.015 0.000 3.123 114 H HA 0.581 5.139 4.556 0.002 0.000 0.346 114 H C -1.928 173.512 175.328 0.186 0.000 1.138 114 H CA -0.527 55.628 56.048 0.179 0.000 1.273 114 H CB 1.790 31.609 29.762 0.096 0.000 1.926 114 H HN 0.229 nan 8.280 nan 0.000 0.524 115 L N 4.502 125.509 121.223 -0.361 0.000 2.264 115 L HA 0.291 4.632 4.340 0.003 0.000 0.287 115 L C -0.458 176.127 176.870 -0.476 0.000 1.039 115 L CA -0.583 54.129 54.840 -0.213 0.000 0.829 115 L CB 0.380 42.387 42.059 -0.087 0.000 1.211 115 L HN 0.829 nan 8.230 nan 0.000 0.427 116 D N 2.769 123.069 120.400 -0.167 0.000 2.425 116 D HA -0.011 4.630 4.640 0.003 0.000 0.247 116 D C 0.576 176.922 176.300 0.075 0.000 1.147 116 D CA 0.405 54.422 54.000 0.028 0.000 0.879 116 D CB 0.908 41.789 40.800 0.134 0.000 1.179 116 D HN 0.516 nan 8.370 nan 0.000 0.456 117 Q N 1.576 121.446 119.800 0.117 0.000 2.194 117 Q HA 0.023 4.365 4.340 0.003 0.000 0.214 117 Q C 1.401 177.474 176.000 0.121 0.000 0.838 117 Q CA -0.089 55.830 55.803 0.194 0.000 0.972 117 Q CB 0.603 29.429 28.738 0.148 0.000 1.131 117 Q HN 0.642 nan 8.270 nan 0.000 0.498 118 S N 0.522 116.253 115.700 0.052 0.000 2.447 118 S HA -0.090 4.382 4.470 0.003 0.000 0.233 118 S C 1.768 176.329 174.600 -0.065 0.000 1.006 118 S CA 0.476 58.685 58.200 0.014 0.000 0.957 118 S CB -0.321 62.894 63.200 0.025 0.000 0.773 118 S HN 0.541 nan 8.310 nan 0.000 0.507 119 I N -1.547 118.899 120.570 -0.207 0.000 3.428 119 I HA 0.177 4.348 4.170 0.003 0.000 0.286 119 I C 0.568 176.352 176.117 -0.556 0.000 1.287 119 I CA 0.734 61.806 61.300 -0.381 0.000 1.396 119 I CB -0.289 37.413 38.000 -0.497 0.000 1.062 119 I HN 0.125 nan 8.210 nan 0.000 0.471 120 F N 2.166 122.117 119.950 0.001 0.000 2.727 120 F HA 0.302 4.831 4.527 0.003 0.000 0.302 120 F C 1.098 176.906 175.800 0.013 0.000 1.097 120 F CA -0.080 57.921 58.000 0.002 0.000 1.330 120 F CB 0.054 39.045 39.000 -0.016 0.000 1.084 120 F HN -0.023 nan 8.300 nan 0.000 0.578 121 R N 0.882 121.442 120.500 0.100 0.000 3.559 121 R HA 0.304 4.645 4.340 0.003 0.000 0.273 121 R C -0.348 175.976 176.300 0.040 0.000 1.423 121 R CA -0.423 55.725 56.100 0.079 0.000 1.581 121 R CB -0.050 30.288 30.300 0.063 0.000 1.338 121 R HN -0.001 nan 8.270 nan 0.000 0.667 122 R N 2.369 122.894 120.500 0.042 0.000 2.605 122 R HA 0.109 4.450 4.340 0.003 0.000 0.271 122 R C -1.536 174.780 176.300 0.026 0.000 1.418 122 R CA -0.622 55.490 56.100 0.020 0.000 1.102 122 R CB -0.329 29.987 30.300 0.027 0.000 1.131 122 R HN 0.385 nan 8.270 nan 0.000 0.554 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.112 63.100 0.019 0.000 0.800 123 P CB 0.000 31.711 31.700 0.019 0.000 0.726