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 3eco_1_A DATA FIRST_RESID 3 DATA SEQUENCE FTYSYLFRMI SHEMKQKADQ KLEQFDITNE QGHTLGYLYA HQQDGLTQND DATA SEQUENCE IAKALQRTGP TVSNLLRNLE RKKLIYRYVD AQXXRRKNIG LTTSGIKLVE DATA SEQUENCE AFTSIFDEME QTLVSQLSEE ENEQMKANLT KMLSSLQ 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.666 175.800 -0.224 0.000 0.967 3 F CA 0.000 57.888 58.000 -0.187 0.000 1.383 3 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 4 T N -0.535 113.922 114.554 -0.162 0.000 2.882 4 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 4 T C 0.868 175.460 174.700 -0.180 0.000 1.014 4 T CA 0.391 62.401 62.100 -0.150 0.000 1.049 4 T CB 0.730 69.580 68.868 -0.030 0.000 1.001 4 T HN 0.360 nan 8.240 nan 0.000 0.525 5 Y N 1.283 121.500 120.300 -0.139 0.000 2.314 5 Y HA -0.035 4.514 4.550 -0.001 0.000 0.293 5 Y C 2.960 178.666 175.900 -0.324 0.000 1.129 5 Y CA 1.034 58.891 58.100 -0.405 0.000 1.201 5 Y CB -0.001 38.273 38.460 -0.310 0.000 0.999 5 Y HN 0.620 nan 8.280 nan 0.000 0.541 6 S N -0.505 115.267 115.700 0.121 0.000 2.368 6 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 6 S C 1.932 176.612 174.600 0.133 0.000 1.030 6 S CA 1.404 59.707 58.200 0.172 0.000 0.999 6 S CB -0.574 62.715 63.200 0.149 0.000 0.844 6 S HN 0.599 nan 8.310 nan 0.000 0.459 7 Y N 1.555 121.845 120.300 -0.016 0.000 2.220 7 Y HA 0.071 4.621 4.550 -0.001 0.000 0.291 7 Y C 1.817 177.700 175.900 -0.029 0.000 1.129 7 Y CA 1.463 59.549 58.100 -0.023 0.000 1.161 7 Y CB -0.306 38.124 38.460 -0.050 0.000 0.997 7 Y HN 0.235 nan 8.280 nan 0.000 0.522 8 L N -1.090 120.099 121.223 -0.056 0.000 2.005 8 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 8 L C 2.337 179.158 176.870 -0.082 0.000 1.072 8 L CA 1.542 56.294 54.840 -0.148 0.000 0.744 8 L CB -0.811 41.131 42.059 -0.195 0.000 0.895 8 L HN 0.205 nan 8.230 nan 0.000 0.433 9 F N 0.349 120.325 119.950 0.043 0.000 2.134 9 F HA -0.248 4.278 4.527 -0.001 0.000 0.299 9 F C 2.869 178.658 175.800 -0.019 0.000 1.097 9 F CA 1.172 59.187 58.000 0.025 0.000 1.264 9 F CB -0.221 38.809 39.000 0.050 0.000 1.001 9 F HN 0.128 nan 8.300 nan 0.000 0.479 10 R N 0.007 120.587 120.500 0.133 0.000 2.093 10 R HA -0.095 4.245 4.340 -0.000 0.000 0.224 10 R C 1.953 178.240 176.300 -0.022 0.000 1.101 10 R CA 1.089 57.214 56.100 0.043 0.000 0.979 10 R CB -0.404 29.902 30.300 0.010 0.000 0.877 10 R HN 0.148 nan 8.270 nan 0.000 0.441 11 M N 0.890 120.393 119.600 -0.162 0.000 2.175 11 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 11 M C 2.251 178.538 176.300 -0.021 0.000 1.063 11 M CA 1.345 56.539 55.300 -0.178 0.000 1.119 11 M CB -0.435 31.880 32.600 -0.474 0.000 1.377 11 M HN 0.233 nan 8.290 nan 0.000 0.415 12 I N -0.600 119.968 120.570 -0.004 0.000 2.163 12 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 12 I C 2.419 178.558 176.117 0.037 0.000 1.081 12 I CA 1.000 62.320 61.300 0.034 0.000 1.353 12 I CB -0.433 37.616 38.000 0.082 0.000 1.054 12 I HN 0.208 nan 8.210 nan 0.000 0.407 13 S N -0.303 115.430 115.700 0.056 0.000 2.359 13 S HA -0.307 4.163 4.470 -0.000 0.000 0.224 13 S C 1.977 176.597 174.600 0.035 0.000 1.035 13 S CA 1.883 60.104 58.200 0.036 0.000 1.018 13 S CB -0.545 62.681 63.200 0.043 0.000 0.876 13 S HN 0.525 nan 8.310 nan 0.000 0.448 14 H N 1.330 120.383 119.070 -0.028 0.000 2.290 14 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 14 H C 2.099 177.410 175.328 -0.028 0.000 1.087 14 H CA 2.123 58.153 56.048 -0.031 0.000 1.291 14 H CB -0.363 29.373 29.762 -0.042 0.000 1.369 14 H HN 0.198 nan 8.280 nan 0.000 0.492 15 E N -0.236 119.893 120.200 -0.118 0.000 2.153 15 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 15 E C 2.347 178.868 176.600 -0.132 0.000 0.988 15 E CA 1.111 57.417 56.400 -0.156 0.000 0.811 15 E CB -0.231 29.449 29.700 -0.033 0.000 0.746 15 E HN 0.563 nan 8.360 nan 0.000 0.466 16 M N -0.284 119.262 119.600 -0.090 0.000 2.200 16 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 16 M C 2.119 178.351 176.300 -0.114 0.000 1.066 16 M CA 1.313 56.566 55.300 -0.080 0.000 1.127 16 M CB 0.032 32.597 32.600 -0.058 0.000 1.379 16 M HN -0.085 nan 8.290 nan 0.000 0.420 17 K N -0.211 120.110 120.400 -0.131 0.000 2.097 17 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 17 K C 1.989 178.503 176.600 -0.144 0.000 1.050 17 K CA 1.468 57.677 56.287 -0.130 0.000 0.938 17 K CB -0.157 32.287 32.500 -0.095 0.000 0.718 17 K HN 0.412 nan 8.250 nan 0.000 0.442 18 Q N 0.940 120.611 119.800 -0.215 0.000 2.084 18 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 18 Q C 2.075 178.015 176.000 -0.101 0.000 0.978 18 Q CA 1.690 57.378 55.803 -0.191 0.000 0.844 18 Q CB 0.032 28.596 28.738 -0.291 0.000 0.898 18 Q HN 0.231 nan 8.270 nan 0.000 0.426 19 K N -0.444 119.905 120.400 -0.085 0.000 2.031 19 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 19 K C 1.983 178.586 176.600 0.004 0.000 1.049 19 K CA 1.004 57.272 56.287 -0.031 0.000 0.939 19 K CB -0.188 32.300 32.500 -0.019 0.000 0.717 19 K HN 0.233 nan 8.250 nan 0.000 0.438 20 A N 1.818 124.627 122.820 -0.019 0.000 1.883 20 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 20 A C 1.653 179.276 177.584 0.065 0.000 1.186 20 A CA 2.084 54.142 52.037 0.036 0.000 0.624 20 A CB -0.652 18.240 19.000 -0.180 0.000 0.822 20 A HN 0.410 nan 8.150 nan 0.000 0.444 21 D N -0.819 119.571 120.400 -0.015 0.000 2.178 21 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 21 D C 2.017 178.322 176.300 0.007 0.000 0.980 21 D CA 1.164 55.153 54.000 -0.017 0.000 0.842 21 D CB -0.317 40.458 40.800 -0.042 0.000 0.948 21 D HN 0.467 nan 8.370 nan 0.000 0.472 22 Q N 0.813 120.617 119.800 0.007 0.000 2.084 22 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 22 Q C 1.718 177.738 176.000 0.034 0.000 0.978 22 Q CA 1.125 56.934 55.803 0.010 0.000 0.844 22 Q CB 0.169 28.908 28.738 0.002 0.000 0.898 22 Q HN 0.142 nan 8.270 nan 0.000 0.426 23 K N 0.418 120.865 120.400 0.077 0.000 2.025 23 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 23 K C 2.308 179.017 176.600 0.182 0.000 1.049 23 K CA 0.630 56.992 56.287 0.125 0.000 0.933 23 K CB -0.487 32.133 32.500 0.200 0.000 0.714 23 K HN 0.279 nan 8.250 nan 0.000 0.438 24 L N 1.379 122.691 121.223 0.148 0.000 2.191 24 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 24 L C 2.012 178.972 176.870 0.151 0.000 1.103 24 L CA 0.848 55.762 54.840 0.125 0.000 0.769 24 L CB -0.251 41.754 42.059 -0.090 0.000 0.908 24 L HN 0.116 nan 8.230 nan 0.000 0.438 25 E N 0.063 120.305 120.200 0.070 0.000 2.478 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 25 E C 1.723 178.325 176.600 0.003 0.000 1.046 25 E CA 0.609 57.030 56.400 0.035 0.000 0.870 25 E CB 0.078 29.782 29.700 0.008 0.000 0.818 25 E HN 0.579 nan 8.360 nan 0.000 0.527 26 Q N -1.212 118.556 119.800 -0.053 0.000 2.444 26 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 26 Q C 0.400 176.164 176.000 -0.393 0.000 0.948 26 Q CA 0.282 55.937 55.803 -0.246 0.000 0.946 26 Q CB 0.218 28.741 28.738 -0.359 0.000 1.027 26 Q HN 0.202 nan 8.270 nan 0.000 0.513 27 F N -0.930 119.020 119.950 -0.000 0.000 2.729 27 F HA 0.159 4.686 4.527 -0.000 0.000 0.315 27 F C -0.048 175.758 175.800 0.011 0.000 1.102 27 F CA -0.489 57.521 58.000 0.017 0.000 1.204 27 F CB 0.834 39.865 39.000 0.051 0.000 1.052 27 F HN -0.087 nan 8.300 nan 0.000 0.551 28 D N 1.883 122.362 120.400 0.131 0.000 2.699 28 D HA -0.188 4.452 4.640 -0.000 0.000 0.239 28 D C -0.865 175.482 176.300 0.078 0.000 1.136 28 D CA 0.458 54.504 54.000 0.077 0.000 0.668 28 D CB -0.843 39.993 40.800 0.060 0.000 1.060 28 D HN 0.001 nan 8.370 nan 0.000 0.429 29 I N 1.086 121.698 120.570 0.071 0.000 2.498 29 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 29 I C 1.285 177.386 176.117 -0.027 0.000 1.032 29 I CA -0.550 60.760 61.300 0.016 0.000 1.073 29 I CB 1.372 39.356 38.000 -0.025 0.000 1.251 29 I HN 0.208 nan 8.210 nan 0.000 0.426 30 T N 1.530 116.067 114.554 -0.029 0.000 2.788 30 T HA 0.134 4.484 4.350 -0.000 0.000 0.280 30 T C 1.231 175.882 174.700 -0.082 0.000 0.984 30 T CA -0.389 61.689 62.100 -0.036 0.000 0.972 30 T CB 1.152 70.013 68.868 -0.012 0.000 1.039 30 T HN 0.635 nan 8.240 nan 0.000 0.530 31 N N 0.334 118.991 118.700 -0.072 0.000 2.069 31 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 31 N C 1.648 177.094 175.510 -0.106 0.000 1.031 31 N CA 1.889 54.868 53.050 -0.118 0.000 0.852 31 N CB -0.282 38.181 38.487 -0.041 0.000 1.018 31 N HN 0.740 nan 8.380 nan 0.000 0.423 32 E N 0.814 121.021 120.200 0.012 0.000 2.107 32 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 32 E C 2.091 178.721 176.600 0.050 0.000 0.982 32 E CA 1.143 57.593 56.400 0.084 0.000 0.809 32 E CB -0.137 29.603 29.700 0.067 0.000 0.756 32 E HN 0.465 nan 8.360 nan 0.000 0.459 33 Q N -0.867 118.936 119.800 0.006 0.000 2.170 33 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 33 Q C 2.112 178.110 176.000 -0.003 0.000 0.976 33 Q CA 1.187 56.999 55.803 0.015 0.000 0.858 33 Q CB -0.206 28.535 28.738 0.006 0.000 0.907 33 Q HN 0.404 nan 8.270 nan 0.000 0.433 34 G N 0.375 109.103 108.800 -0.120 0.000 2.404 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 34 G C 1.107 175.970 174.900 -0.062 0.000 1.174 34 G CA 0.661 45.617 45.100 -0.239 0.000 0.780 34 G HN 0.335 nan 8.290 nan 0.000 0.537 35 H N 0.536 119.644 119.070 0.062 0.000 2.389 35 H HA -0.031 4.525 4.556 0.000 0.000 0.299 35 H C 2.908 178.335 175.328 0.166 0.000 1.081 35 H CA 1.638 57.753 56.048 0.112 0.000 1.345 35 H CB -0.597 29.197 29.762 0.052 0.000 1.393 35 H HN 0.250 nan 8.280 nan 0.000 0.520 36 T N 1.720 116.417 114.554 0.237 0.000 2.674 36 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 36 T C 2.506 177.362 174.700 0.260 0.000 1.039 36 T CA 0.912 63.143 62.100 0.218 0.000 1.150 36 T CB -0.464 68.486 68.868 0.136 0.000 0.864 36 T HN 0.157 nan 8.240 nan 0.000 0.427 37 L N 0.681 122.035 121.223 0.219 0.000 2.012 37 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 37 L C 3.031 180.062 176.870 0.268 0.000 1.073 37 L CA 1.559 56.536 54.840 0.229 0.000 0.748 37 L CB -1.068 41.145 42.059 0.256 0.000 0.891 37 L HN 0.394 nan 8.230 nan 0.000 0.431 38 G N -1.399 107.595 108.800 0.322 0.000 2.422 38 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 38 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 38 G C 1.474 176.572 174.900 0.330 0.000 1.146 38 G CA 0.655 45.948 45.100 0.320 0.000 0.769 38 G HN 0.334 nan 8.290 nan 0.000 0.547 39 Y N 1.009 121.455 120.300 0.243 0.000 2.200 39 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 39 Y C 2.530 178.595 175.900 0.276 0.000 1.137 39 Y CA 1.171 59.430 58.100 0.266 0.000 1.163 39 Y CB -0.162 38.420 38.460 0.203 0.000 0.988 39 Y HN 0.112 nan 8.280 nan 0.000 0.518 40 L N -1.437 119.901 121.223 0.192 0.000 2.093 40 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 40 L C 2.173 179.064 176.870 0.035 0.000 1.085 40 L CA 1.446 56.336 54.840 0.082 0.000 0.755 40 L CB -0.759 41.376 42.059 0.127 0.000 0.904 40 L HN 0.267 nan 8.230 nan 0.000 0.435 41 Y N 0.541 120.817 120.300 -0.039 0.000 2.352 41 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 41 Y C 2.235 178.036 175.900 -0.165 0.000 1.136 41 Y CA 1.090 59.143 58.100 -0.079 0.000 1.227 41 Y CB 0.015 38.437 38.460 -0.064 0.000 0.991 41 Y HN 0.096 nan 8.280 nan 0.000 0.545 42 A N -1.712 120.970 122.820 -0.231 0.000 2.238 42 A HA 0.123 4.443 4.320 -0.000 0.000 0.210 42 A C 0.233 177.231 177.584 -0.976 0.000 1.179 42 A CA 0.541 52.232 52.037 -0.576 0.000 0.827 42 A CB -0.489 18.181 19.000 -0.549 0.000 0.856 42 A HN 0.652 nan 8.150 nan 0.000 0.488 43 H N -0.873 118.023 119.070 -0.291 0.000 2.907 43 H HA 0.139 4.695 4.556 0.000 0.000 0.233 43 H C 0.966 176.184 175.328 -0.183 0.000 1.285 43 H CA 0.218 56.105 56.048 -0.269 0.000 0.981 43 H CB 0.085 29.598 29.762 -0.415 0.000 2.255 43 H HN 0.632 nan 8.280 nan 0.000 0.601 44 Q N 0.008 119.744 119.800 -0.107 0.000 2.403 44 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 44 Q C 1.076 177.061 176.000 -0.026 0.000 0.932 44 Q CA 0.443 56.216 55.803 -0.050 0.000 0.945 44 Q CB 0.333 29.038 28.738 -0.056 0.000 1.045 44 Q HN 0.502 nan 8.270 nan 0.000 0.511 45 Q N 0.549 120.322 119.800 -0.045 0.000 2.172 45 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 45 Q C 0.719 176.725 176.000 0.009 0.000 0.964 45 Q CA 1.325 57.113 55.803 -0.026 0.000 0.855 45 Q CB 0.402 29.113 28.738 -0.045 0.000 0.918 45 Q HN 0.544 nan 8.270 nan 0.000 0.444 46 D N -1.970 118.442 120.400 0.020 0.000 2.473 46 D HA 0.170 4.810 4.640 -0.000 0.000 0.230 46 D C 0.108 176.436 176.300 0.047 0.000 1.097 46 D CA 0.674 54.693 54.000 0.033 0.000 0.861 46 D CB 1.655 42.469 40.800 0.023 0.000 1.114 46 D HN 0.213 nan 8.370 nan 0.000 0.500 47 G N 1.395 110.218 108.800 0.038 0.000 3.220 47 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.636 47 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.636 47 G C -1.025 173.862 174.900 -0.021 0.000 1.226 47 G CA -0.816 44.294 45.100 0.016 0.000 1.177 47 G HN 0.047 nan 8.290 nan 0.000 0.527 48 L N 2.219 123.416 121.223 -0.043 0.000 2.317 48 L HA 0.803 5.143 4.340 -0.000 0.000 0.281 48 L C 1.178 178.010 176.870 -0.062 0.000 1.024 48 L CA -0.719 54.110 54.840 -0.018 0.000 0.810 48 L CB 2.122 44.204 42.059 0.038 0.000 1.240 48 L HN 0.786 nan 8.230 nan 0.000 0.427 49 T N -2.227 112.304 114.554 -0.037 0.000 2.952 49 T HA 0.163 4.513 4.350 -0.000 0.000 0.286 49 T C 0.607 175.289 174.700 -0.030 0.000 1.024 49 T CA -0.657 61.409 62.100 -0.058 0.000 1.029 49 T CB 1.771 70.609 68.868 -0.049 0.000 1.094 49 T HN 0.690 nan 8.240 nan 0.000 0.515 50 Q N 0.597 120.373 119.800 -0.039 0.000 2.181 50 Q HA -0.214 4.125 4.340 -0.000 0.000 0.205 50 Q C 1.709 177.695 176.000 -0.024 0.000 0.980 50 Q CA 1.741 57.529 55.803 -0.026 0.000 0.862 50 Q CB -0.198 28.523 28.738 -0.028 0.000 0.905 50 Q HN 0.696 nan 8.270 nan 0.000 0.429 51 N N 0.665 119.349 118.700 -0.027 0.000 2.142 51 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 51 N C 1.194 176.684 175.510 -0.034 0.000 1.023 51 N CA 1.429 54.461 53.050 -0.030 0.000 0.852 51 N CB -0.140 38.331 38.487 -0.027 0.000 0.998 51 N HN 0.368 nan 8.380 nan 0.000 0.424 52 D N 1.461 121.850 120.400 -0.017 0.000 2.097 52 D HA -0.084 4.555 4.640 -0.000 0.000 0.195 52 D C 2.147 178.419 176.300 -0.046 0.000 0.989 52 D CA 0.636 54.634 54.000 -0.004 0.000 0.827 52 D CB -0.315 40.516 40.800 0.051 0.000 0.966 52 D HN 0.306 nan 8.370 nan 0.000 0.456 53 I N 1.474 122.030 120.570 -0.023 0.000 2.179 53 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 53 I C 2.605 178.616 176.117 -0.175 0.000 1.088 53 I CA 1.117 62.352 61.300 -0.109 0.000 1.357 53 I CB -0.332 37.674 38.000 0.011 0.000 1.051 53 I HN -0.082 nan 8.210 nan 0.000 0.409 54 A N 0.528 123.289 122.820 -0.099 0.000 1.908 54 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 54 A C 2.240 179.755 177.584 -0.115 0.000 1.181 54 A CA 1.924 53.907 52.037 -0.090 0.000 0.627 54 A CB -0.439 18.527 19.000 -0.057 0.000 0.818 54 A HN 0.218 nan 8.150 nan 0.000 0.445 55 K N -0.199 120.129 120.400 -0.120 0.000 1.965 55 K HA 0.073 4.393 4.320 -0.000 0.000 0.214 55 K C 2.249 178.745 176.600 -0.174 0.000 1.046 55 K CA 1.579 57.795 56.287 -0.118 0.000 0.944 55 K CB -0.814 31.631 32.500 -0.091 0.000 0.726 55 K HN 0.342 nan 8.250 nan 0.000 0.441 56 A N 0.128 122.785 122.820 -0.270 0.000 1.986 56 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 56 A C 1.998 179.369 177.584 -0.355 0.000 1.171 56 A CA 1.642 53.450 52.037 -0.381 0.000 0.640 56 A CB -0.557 17.941 19.000 -0.838 0.000 0.811 56 A HN 0.250 nan 8.150 nan 0.000 0.451 57 L N -1.316 119.708 121.223 -0.332 0.000 2.418 57 L HA 0.056 4.396 4.340 -0.000 0.000 0.218 57 L C 0.742 177.522 176.870 -0.149 0.000 1.125 57 L CA 1.148 55.852 54.840 -0.226 0.000 0.835 57 L CB -0.513 41.442 42.059 -0.174 0.000 0.953 57 L HN 0.566 nan 8.230 nan 0.000 0.454 58 Q N 0.500 120.221 119.800 -0.132 0.000 2.459 58 Q HA -0.209 4.131 4.340 -0.000 0.000 0.322 58 Q C -0.527 175.431 176.000 -0.070 0.000 1.427 58 Q CA 0.398 56.146 55.803 -0.092 0.000 0.861 58 Q CB -0.936 27.750 28.738 -0.087 0.000 1.137 58 Q HN 0.284 nan 8.270 nan 0.000 0.394 59 R N -0.408 120.053 120.500 -0.064 0.000 2.799 59 R HA 0.471 4.811 4.340 -0.000 0.000 0.270 59 R C 0.169 176.446 176.300 -0.039 0.000 1.010 59 R CA -0.227 55.847 56.100 -0.044 0.000 0.916 59 R CB 0.994 31.271 30.300 -0.038 0.000 1.228 59 R HN 0.292 nan 8.270 nan 0.000 0.469 60 T N -1.966 112.572 114.554 -0.027 0.000 2.898 60 T HA 0.176 4.526 4.350 -0.000 0.000 0.301 60 T C 1.569 176.256 174.700 -0.022 0.000 1.049 60 T CA 0.047 62.133 62.100 -0.023 0.000 1.095 60 T CB 1.144 70.002 68.868 -0.017 0.000 0.976 60 T HN 0.623 nan 8.240 nan 0.000 0.539 61 G N 2.369 111.157 108.800 -0.021 0.000 2.553 61 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 61 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 61 G C -0.398 174.494 174.900 -0.013 0.000 1.195 61 G CA 0.795 45.883 45.100 -0.019 0.000 0.779 61 G HN 0.749 nan 8.290 nan 0.000 0.577 62 P HA -0.077 nan 4.420 nan 0.000 0.219 62 P C 1.678 178.975 177.300 -0.004 0.000 1.146 62 P CA 1.623 64.720 63.100 -0.006 0.000 0.808 62 P CB -0.232 31.465 31.700 -0.005 0.000 0.779 63 T N -0.106 114.444 114.554 -0.006 0.000 2.812 63 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 63 T C 1.991 176.690 174.700 -0.002 0.000 1.042 63 T CA 1.027 63.125 62.100 -0.003 0.000 1.140 63 T CB -0.750 68.114 68.868 -0.006 0.000 0.870 63 T HN -0.110 nan 8.240 nan 0.000 0.445 64 V N 1.052 120.962 119.914 -0.007 0.000 2.358 64 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 64 V C 2.710 178.804 176.094 0.000 0.000 1.047 64 V CA 1.609 63.906 62.300 -0.005 0.000 1.035 64 V CB -0.694 31.120 31.823 -0.016 0.000 0.658 64 V HN 0.416 nan 8.190 nan 0.000 0.452 65 S N 0.165 115.864 115.700 -0.003 0.000 2.359 65 S HA -0.270 4.200 4.470 -0.000 0.000 0.224 65 S C 1.936 176.540 174.600 0.006 0.000 1.035 65 S CA 2.223 60.423 58.200 -0.000 0.000 1.018 65 S CB -0.494 62.704 63.200 -0.002 0.000 0.876 65 S HN 0.714 nan 8.310 nan 0.000 0.448 66 N N 0.709 119.413 118.700 0.007 0.000 2.244 66 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 66 N C 1.659 177.178 175.510 0.015 0.000 1.016 66 N CA 0.827 53.883 53.050 0.010 0.000 0.866 66 N CB -0.232 38.261 38.487 0.009 0.000 0.980 66 N HN 0.425 nan 8.380 nan 0.000 0.430 67 L N -0.122 121.110 121.223 0.016 0.000 2.109 67 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 67 L C 1.747 178.634 176.870 0.028 0.000 1.086 67 L CA 0.853 55.706 54.840 0.023 0.000 0.760 67 L CB -0.128 41.946 42.059 0.024 0.000 0.910 67 L HN 0.217 nan 8.230 nan 0.000 0.437 68 L N -0.659 120.578 121.223 0.024 0.000 2.141 68 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 68 L C 2.710 179.596 176.870 0.027 0.000 1.094 68 L CA 0.977 55.832 54.840 0.025 0.000 0.763 68 L CB -0.506 41.561 42.059 0.013 0.000 0.908 68 L HN 0.231 nan 8.230 nan 0.000 0.437 69 R N 0.291 120.805 120.500 0.024 0.000 2.075 69 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 69 R C 2.361 178.680 176.300 0.031 0.000 1.126 69 R CA 1.429 57.545 56.100 0.026 0.000 0.963 69 R CB -0.285 30.027 30.300 0.021 0.000 0.858 69 R HN 0.341 nan 8.270 nan 0.000 0.435 70 N N 0.732 119.450 118.700 0.030 0.000 2.084 70 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 70 N C 1.670 177.204 175.510 0.041 0.000 1.030 70 N CA 1.447 54.517 53.050 0.033 0.000 0.849 70 N CB -0.045 38.459 38.487 0.030 0.000 1.012 70 N HN 0.217 nan 8.380 nan 0.000 0.423 71 L N 0.802 122.052 121.223 0.045 0.000 2.131 71 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 71 L C 2.574 179.480 176.870 0.060 0.000 1.092 71 L CA 0.925 55.798 54.840 0.056 0.000 0.759 71 L CB -0.398 41.697 42.059 0.060 0.000 0.903 71 L HN 0.234 nan 8.230 nan 0.000 0.435 72 E N 0.415 120.647 120.200 0.054 0.000 2.077 72 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 72 E C 2.316 178.952 176.600 0.060 0.000 0.989 72 E CA 1.136 57.573 56.400 0.061 0.000 0.800 72 E CB 0.072 29.803 29.700 0.052 0.000 0.746 72 E HN 0.345 nan 8.360 nan 0.000 0.452 73 R N 0.588 121.117 120.500 0.048 0.000 2.120 73 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 73 R C 2.108 178.435 176.300 0.046 0.000 1.123 73 R CA 1.163 57.289 56.100 0.043 0.000 0.975 73 R CB 0.063 30.385 30.300 0.036 0.000 0.866 73 R HN -0.007 nan 8.270 nan 0.000 0.446 74 K N 0.245 120.675 120.400 0.051 0.000 2.487 74 K HA 0.036 4.356 4.320 -0.000 0.000 0.192 74 K C -0.091 176.545 176.600 0.059 0.000 1.027 74 K CA 0.264 56.583 56.287 0.053 0.000 1.054 74 K CB 0.329 32.864 32.500 0.058 0.000 0.824 74 K HN 0.037 nan 8.250 nan 0.000 0.510 75 K N 0.300 120.741 120.400 0.068 0.000 3.117 75 K HA -0.179 4.141 4.320 -0.000 0.000 0.269 75 K C 0.344 177.001 176.600 0.095 0.000 1.098 75 K CA 0.203 56.539 56.287 0.082 0.000 0.785 75 K CB -1.751 30.788 32.500 0.064 0.000 1.242 75 K HN 0.207 nan 8.250 nan 0.000 0.491 76 L N 0.127 121.407 121.223 0.096 0.000 2.529 76 L HA 0.262 4.602 4.340 -0.000 0.000 0.223 76 L C 1.094 178.038 176.870 0.124 0.000 1.113 76 L CA 0.215 55.114 54.840 0.098 0.000 0.861 76 L CB 0.059 42.169 42.059 0.084 0.000 1.012 76 L HN 0.346 nan 8.230 nan 0.000 0.461 77 I N -4.099 116.554 120.570 0.138 0.000 3.195 77 I HA 0.532 4.702 4.170 -0.000 0.000 0.313 77 I C -1.146 175.094 176.117 0.205 0.000 1.237 77 I CA -1.045 60.333 61.300 0.130 0.000 0.963 77 I CB 2.255 40.279 38.000 0.040 0.000 1.278 77 I HN -0.061 nan 8.210 nan 0.000 0.460 78 Y N 0.503 120.851 120.300 0.079 0.000 2.728 78 Y HA 0.848 5.398 4.550 0.000 0.000 0.330 78 Y C -1.424 174.538 175.900 0.103 0.000 1.234 78 Y CA -1.236 56.916 58.100 0.087 0.000 1.070 78 Y CB 1.278 39.795 38.460 0.096 0.000 1.300 78 Y HN 0.912 nan 8.280 nan 0.000 0.467 79 R N 0.692 121.294 120.500 0.170 0.000 2.643 79 R HA 0.660 5.000 4.340 -0.000 0.000 0.269 79 R C -2.357 174.080 176.300 0.228 0.000 1.037 79 R CA -0.965 55.150 56.100 0.024 0.000 0.894 79 R CB 2.204 32.464 30.300 -0.065 0.000 1.238 79 R HN 0.951 nan 8.270 nan 0.000 0.459 80 Y N -0.622 119.711 120.300 0.055 0.000 2.457 80 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 80 Y C -0.179 175.744 175.900 0.038 0.000 0.994 80 Y CA -1.557 56.589 58.100 0.077 0.000 1.031 80 Y CB 1.381 39.915 38.460 0.123 0.000 1.246 80 Y HN 0.521 nan 8.280 nan 0.000 0.449 81 V N -0.654 119.334 119.914 0.124 0.000 2.655 81 V HA 0.507 4.627 4.120 -0.000 0.000 0.300 81 V C 0.177 176.329 176.094 0.098 0.000 1.044 81 V CA 0.345 62.674 62.300 0.048 0.000 1.095 81 V CB 0.177 32.032 31.823 0.053 0.000 0.952 81 V HN 1.112 nan 8.190 nan 0.000 0.485 82 D N 3.294 123.712 120.400 0.030 0.000 2.389 82 D HA 0.624 5.264 4.640 -0.000 0.000 0.247 82 D C 1.052 177.392 176.300 0.066 0.000 1.128 82 D CA 0.053 54.092 54.000 0.064 0.000 0.884 82 D CB 1.692 42.500 40.800 0.013 0.000 1.194 82 D HN 1.501 nan 8.370 nan 0.000 0.441 83 A N 1.316 124.185 122.820 0.081 0.000 2.169 83 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 83 A C 1.250 178.858 177.584 0.039 0.000 1.153 83 A CA 0.972 53.043 52.037 0.057 0.000 0.756 83 A CB 0.178 19.212 19.000 0.057 0.000 0.813 83 A HN 0.649 nan 8.150 nan 0.000 0.471 88 R N 0.705 121.194 120.500 -0.019 0.000 2.725 88 R HA 0.809 5.149 4.340 -0.000 0.000 0.277 88 R C -0.833 175.426 176.300 -0.068 0.000 0.987 88 R CA -0.524 55.553 56.100 -0.038 0.000 0.901 88 R CB 0.792 31.069 30.300 -0.039 0.000 1.207 88 R HN 0.298 nan 8.270 nan 0.000 0.463 89 K N 1.971 122.318 120.400 -0.087 0.000 2.234 89 K HA 0.274 4.594 4.320 -0.000 0.000 0.277 89 K C -0.720 175.743 176.600 -0.228 0.000 1.038 89 K CA -0.374 55.828 56.287 -0.142 0.000 0.888 89 K CB 1.113 33.556 32.500 -0.096 0.000 1.091 89 K HN 0.719 nan 8.250 nan 0.000 0.467 90 N N 2.807 121.248 118.700 -0.431 0.000 2.518 90 N HA 0.238 4.978 4.740 -0.000 0.000 0.283 90 N C -0.738 174.442 175.510 -0.550 0.000 1.119 90 N CA -0.549 52.173 53.050 -0.546 0.000 0.983 90 N CB 0.858 38.811 38.487 -0.889 0.000 1.139 90 N HN 0.188 nan 8.380 nan 0.000 0.465 91 I N 0.942 121.307 120.570 -0.342 0.000 2.412 91 I HA 0.404 4.573 4.170 -0.000 0.000 0.296 91 I C 0.670 176.605 176.117 -0.303 0.000 0.987 91 I CA -0.201 60.925 61.300 -0.289 0.000 1.180 91 I CB 1.725 39.642 38.000 -0.138 0.000 1.340 91 I HN 0.468 nan 8.210 nan 0.000 0.455 92 G N 5.308 113.791 108.800 -0.529 0.000 2.571 92 G HA2 0.639 4.599 3.960 -0.000 0.000 0.304 92 G HA3 0.639 4.599 3.960 -0.000 0.000 0.304 92 G C -1.638 173.080 174.900 -0.304 0.000 1.314 92 G CA -0.621 44.182 45.100 -0.496 0.000 0.975 92 G HN 0.332 nan 8.290 nan 0.000 0.485 93 L N 1.741 122.980 121.223 0.027 0.000 2.349 93 L HA 0.508 4.847 4.340 -0.000 0.000 0.275 93 L C 1.456 178.513 176.870 0.311 0.000 1.115 93 L CA -0.194 54.735 54.840 0.148 0.000 0.820 93 L CB 1.245 43.383 42.059 0.132 0.000 1.135 93 L HN 0.764 nan 8.230 nan 0.000 0.445 94 T N -0.514 114.206 114.554 0.278 0.000 2.824 94 T HA 0.192 4.542 4.350 -0.000 0.000 0.277 94 T C 1.230 176.000 174.700 0.117 0.000 0.975 94 T CA -0.110 62.121 62.100 0.219 0.000 0.966 94 T CB 0.558 69.523 68.868 0.162 0.000 1.054 94 T HN 0.609 nan 8.240 nan 0.000 0.533 95 T N 1.367 115.959 114.554 0.062 0.000 2.708 95 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 95 T C 2.373 177.090 174.700 0.028 0.000 1.037 95 T CA 2.000 64.121 62.100 0.036 0.000 1.146 95 T CB -0.785 68.090 68.868 0.011 0.000 0.865 95 T HN 0.872 nan 8.240 nan 0.000 0.435 96 S N 1.106 116.824 115.700 0.029 0.000 2.399 96 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 96 S C 2.373 176.979 174.600 0.011 0.000 1.022 96 S CA 1.235 59.446 58.200 0.018 0.000 0.983 96 S CB -0.998 62.220 63.200 0.029 0.000 0.803 96 S HN 0.513 nan 8.310 nan 0.000 0.480 97 G N 1.887 110.711 108.800 0.040 0.000 2.418 97 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.217 97 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.217 97 G C 1.415 176.309 174.900 -0.011 0.000 1.158 97 G CA 0.907 46.029 45.100 0.037 0.000 0.771 97 G HN 0.566 nan 8.290 nan 0.000 0.545 98 I N 0.220 120.805 120.570 0.025 0.000 2.252 98 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 98 I C 2.778 178.829 176.117 -0.109 0.000 1.102 98 I CA 1.098 62.415 61.300 0.029 0.000 1.385 98 I CB -0.111 37.951 38.000 0.103 0.000 1.064 98 I HN 0.112 nan 8.210 nan 0.000 0.414 99 K N 0.548 120.894 120.400 -0.090 0.000 2.097 99 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 99 K C 2.146 178.602 176.600 -0.240 0.000 1.049 99 K CA 1.131 57.339 56.287 -0.131 0.000 0.933 99 K CB -0.109 32.352 32.500 -0.065 0.000 0.717 99 K HN 0.308 nan 8.250 nan 0.000 0.442 100 L N 0.752 121.832 121.223 -0.238 0.000 2.056 100 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 100 L C 2.119 178.500 176.870 -0.815 0.000 1.078 100 L CA 1.028 55.659 54.840 -0.348 0.000 0.749 100 L CB -0.086 41.886 42.059 -0.144 0.000 0.901 100 L HN 0.007 nan 8.230 nan 0.000 0.433 101 V N -0.151 119.263 119.914 -0.834 0.000 2.490 101 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 101 V C 2.240 177.536 176.094 -1.328 0.000 1.061 101 V CA 1.716 63.175 62.300 -1.400 0.000 1.064 101 V CB -0.392 30.886 31.823 -0.909 0.000 0.670 101 V HN 0.480 nan 8.190 nan 0.000 0.461 102 E N 0.007 119.703 120.200 -0.841 0.000 2.107 102 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 102 E C 2.347 178.636 176.600 -0.518 0.000 0.982 102 E CA 1.076 57.124 56.400 -0.588 0.000 0.809 102 E CB -0.280 29.221 29.700 -0.332 0.000 0.756 102 E HN 0.598 nan 8.360 nan 0.000 0.459 103 A N 1.413 123.912 122.820 -0.535 0.000 1.858 103 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 103 A C 1.992 179.295 177.584 -0.469 0.000 1.190 103 A CA 1.478 53.279 52.037 -0.393 0.000 0.617 103 A CB -0.951 17.865 19.000 -0.307 0.000 0.827 103 A HN 0.469 nan 8.150 nan 0.000 0.443 104 F N -1.894 117.619 119.950 -0.728 0.000 2.780 104 F HA 0.165 4.691 4.527 -0.000 0.000 0.299 104 F C 1.761 177.030 175.800 -0.885 0.000 1.146 104 F CA 0.966 58.466 58.000 -0.832 0.000 1.428 104 F CB -0.706 37.681 39.000 -1.022 0.000 1.115 104 F HN -0.010 nan 8.300 nan 0.000 0.583 105 T N -0.299 113.888 114.554 -0.612 0.000 2.985 105 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 105 T C 2.039 176.627 174.700 -0.187 0.000 1.076 105 T CA 1.452 63.336 62.100 -0.360 0.000 1.135 105 T CB -0.167 68.481 68.868 -0.366 0.000 0.890 105 T HN 0.353 nan 8.240 nan 0.000 0.480 106 S N 1.020 116.602 115.700 -0.197 0.000 2.406 106 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 106 S C 1.855 176.442 174.600 -0.020 0.000 1.020 106 S CA 0.502 58.655 58.200 -0.078 0.000 0.965 106 S CB -0.196 62.961 63.200 -0.071 0.000 0.798 106 S HN 0.299 nan 8.310 nan 0.000 0.488 107 I N 1.193 121.729 120.570 -0.057 0.000 2.315 107 I HA -0.092 4.077 4.170 -0.000 0.000 0.248 107 I C 1.768 177.991 176.117 0.177 0.000 1.117 107 I CA 1.321 62.645 61.300 0.041 0.000 1.404 107 I CB -0.521 37.510 38.000 0.051 0.000 1.071 107 I HN 0.292 nan 8.210 nan 0.000 0.419 108 F N 0.372 120.368 119.950 0.076 0.000 2.186 108 F HA -0.219 4.308 4.527 0.000 0.000 0.299 108 F C 2.177 178.001 175.800 0.040 0.000 1.090 108 F CA 0.361 58.395 58.000 0.056 0.000 1.307 108 F CB -0.352 38.686 39.000 0.064 0.000 1.019 108 F HN 0.107 nan 8.300 nan 0.000 0.489 109 D N 0.276 120.804 120.400 0.215 0.000 2.144 109 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 109 D C 1.905 178.265 176.300 0.101 0.000 0.978 109 D CA 0.961 55.036 54.000 0.125 0.000 0.833 109 D CB -0.451 40.394 40.800 0.076 0.000 0.961 109 D HN 0.347 nan 8.370 nan 0.000 0.470 110 E N -0.142 120.119 120.200 0.102 0.000 2.110 110 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 110 E C 2.006 178.657 176.600 0.086 0.000 0.988 110 E CA 0.651 57.100 56.400 0.081 0.000 0.804 110 E CB 0.013 29.759 29.700 0.077 0.000 0.745 110 E HN 0.209 nan 8.360 nan 0.000 0.458 111 M N 0.227 119.897 119.600 0.116 0.000 2.175 111 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 111 M C 2.235 178.575 176.300 0.067 0.000 1.063 111 M CA 1.458 56.814 55.300 0.093 0.000 1.119 111 M CB -0.047 32.620 32.600 0.112 0.000 1.377 111 M HN 0.018 nan 8.290 nan 0.000 0.415 112 E N 0.327 120.570 120.200 0.072 0.000 2.110 112 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 112 E C 1.971 178.598 176.600 0.045 0.000 0.988 112 E CA 1.453 57.884 56.400 0.052 0.000 0.804 112 E CB -0.028 29.706 29.700 0.055 0.000 0.745 112 E HN 0.357 nan 8.360 nan 0.000 0.458 113 Q N -0.257 119.572 119.800 0.048 0.000 2.119 113 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 113 Q C 2.264 178.285 176.000 0.036 0.000 0.972 113 Q CA 1.815 57.641 55.803 0.039 0.000 0.847 113 Q CB -0.595 28.166 28.738 0.038 0.000 0.903 113 Q HN 0.343 nan 8.270 nan 0.000 0.433 114 T N 1.765 116.343 114.554 0.039 0.000 2.746 114 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 114 T C 1.866 176.585 174.700 0.032 0.000 1.039 114 T CA 0.720 62.840 62.100 0.035 0.000 1.142 114 T CB -0.201 68.689 68.868 0.037 0.000 0.866 114 T HN 0.038 nan 8.240 nan 0.000 0.444 115 L N 1.044 122.288 121.223 0.034 0.000 2.017 115 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 115 L C 2.549 179.438 176.870 0.032 0.000 1.073 115 L CA 1.355 56.214 54.840 0.032 0.000 0.745 115 L CB -0.841 41.238 42.059 0.032 0.000 0.894 115 L HN 0.105 nan 8.230 nan 0.000 0.432 116 V N -0.633 119.300 119.914 0.031 0.000 2.295 116 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 116 V C 2.448 178.558 176.094 0.027 0.000 1.049 116 V CA 1.692 64.009 62.300 0.029 0.000 1.024 116 V CB -0.975 30.864 31.823 0.028 0.000 0.648 116 V HN 0.713 nan 8.190 nan 0.000 0.447 117 S N -0.721 114.994 115.700 0.026 0.000 2.653 117 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 117 S C 1.620 176.233 174.600 0.023 0.000 0.970 117 S CA 1.170 59.384 58.200 0.023 0.000 0.947 117 S CB -0.263 62.950 63.200 0.023 0.000 0.771 117 S HN 0.552 nan 8.310 nan 0.000 0.538 118 Q N -0.337 119.478 119.800 0.025 0.000 2.402 118 Q HA 0.452 4.792 4.340 -0.000 0.000 0.206 118 Q C -0.463 175.552 176.000 0.025 0.000 0.919 118 Q CA 0.452 56.270 55.803 0.025 0.000 0.923 118 Q CB 0.169 28.924 28.738 0.028 0.000 1.048 118 Q HN 0.484 nan 8.270 nan 0.000 0.515 119 L N -0.714 120.524 121.223 0.026 0.000 2.323 119 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 119 L C -0.004 176.879 176.870 0.023 0.000 1.012 119 L CA -0.686 54.170 54.840 0.026 0.000 0.820 119 L CB 1.818 43.895 42.059 0.031 0.000 1.334 119 L HN -0.013 nan 8.230 nan 0.000 0.427 120 S N -0.317 115.396 115.700 0.022 0.000 2.617 120 S HA 0.160 4.630 4.470 -0.000 0.000 0.259 120 S C 0.997 175.609 174.600 0.019 0.000 1.301 120 S CA 0.063 58.275 58.200 0.019 0.000 0.984 120 S CB 0.730 63.940 63.200 0.017 0.000 0.954 120 S HN 0.626 nan 8.310 nan 0.000 0.572 121 E N 0.580 120.791 120.200 0.017 0.000 2.058 121 E HA -0.202 4.147 4.350 -0.000 0.000 0.194 121 E C 1.892 178.503 176.600 0.018 0.000 0.997 121 E CA 2.123 58.533 56.400 0.017 0.000 0.801 121 E CB -0.531 29.178 29.700 0.015 0.000 0.746 121 E HN 0.835 nan 8.360 nan 0.000 0.450 122 E N -0.197 120.014 120.200 0.017 0.000 2.072 122 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 122 E C 1.941 178.554 176.600 0.021 0.000 0.985 122 E CA 1.234 57.645 56.400 0.018 0.000 0.801 122 E CB -0.019 29.691 29.700 0.016 0.000 0.750 122 E HN 0.400 nan 8.360 nan 0.000 0.452 123 E N 0.155 120.369 120.200 0.023 0.000 2.077 123 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 123 E C 1.922 178.540 176.600 0.031 0.000 0.989 123 E CA 1.193 57.609 56.400 0.028 0.000 0.800 123 E CB -0.170 29.547 29.700 0.028 0.000 0.746 123 E HN 0.252 nan 8.360 nan 0.000 0.452 124 N N 0.870 119.586 118.700 0.028 0.000 2.069 124 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 124 N C 1.671 177.197 175.510 0.026 0.000 1.031 124 N CA 1.361 54.428 53.050 0.029 0.000 0.852 124 N CB 0.022 38.524 38.487 0.025 0.000 1.018 124 N HN 0.197 nan 8.380 nan 0.000 0.423 125 E N 0.575 120.788 120.200 0.023 0.000 2.058 125 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 125 E C 1.959 178.572 176.600 0.021 0.000 0.997 125 E CA 1.114 57.525 56.400 0.020 0.000 0.801 125 E CB -0.195 29.515 29.700 0.017 0.000 0.746 125 E HN 0.494 nan 8.360 nan 0.000 0.450 126 Q N 0.044 119.859 119.800 0.025 0.000 2.084 126 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 126 Q C 2.194 178.214 176.000 0.034 0.000 0.978 126 Q CA 1.403 57.223 55.803 0.028 0.000 0.844 126 Q CB -0.146 28.610 28.738 0.030 0.000 0.898 126 Q HN 0.175 nan 8.270 nan 0.000 0.426 127 M N 1.175 120.799 119.600 0.041 0.000 2.080 127 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 127 M C 1.556 177.881 176.300 0.042 0.000 1.068 127 M CA 1.770 57.102 55.300 0.053 0.000 1.109 127 M CB -0.036 32.599 32.600 0.058 0.000 1.342 127 M HN -0.096 nan 8.290 nan 0.000 0.405 128 K N -0.148 120.270 120.400 0.029 0.000 2.097 128 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 128 K C 2.067 178.672 176.600 0.008 0.000 1.049 128 K CA 1.494 57.791 56.287 0.017 0.000 0.933 128 K CB -0.699 31.810 32.500 0.014 0.000 0.717 128 K HN 0.500 nan 8.250 nan 0.000 0.442 129 A N 2.299 125.126 122.820 0.011 0.000 1.873 129 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 129 A C 1.886 179.471 177.584 0.002 0.000 1.186 129 A CA 1.502 53.542 52.037 0.005 0.000 0.616 129 A CB -0.419 18.587 19.000 0.009 0.000 0.823 129 A HN 0.244 nan 8.150 nan 0.000 0.442 130 N N 0.213 118.921 118.700 0.012 0.000 2.188 130 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 130 N C 1.601 177.108 175.510 -0.005 0.000 1.018 130 N CA 1.112 54.168 53.050 0.010 0.000 0.858 130 N CB -0.495 38.011 38.487 0.033 0.000 0.989 130 N HN 0.494 nan 8.380 nan 0.000 0.426 131 L N 0.426 121.651 121.223 0.004 0.000 2.093 131 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 131 L C 2.045 178.873 176.870 -0.071 0.000 1.085 131 L CA 1.008 55.831 54.840 -0.029 0.000 0.755 131 L CB -0.592 41.456 42.059 -0.018 0.000 0.904 131 L HN 0.166 nan 8.230 nan 0.000 0.435 132 T N -0.609 113.919 114.554 -0.045 0.000 2.701 132 T HA -0.171 4.179 4.350 -0.000 0.000 0.263 132 T C 1.928 176.599 174.700 -0.049 0.000 1.040 132 T CA 1.045 63.116 62.100 -0.047 0.000 1.147 132 T CB -0.048 68.803 68.868 -0.028 0.000 0.865 132 T HN 0.229 nan 8.240 nan 0.000 0.426 133 K N 0.742 121.120 120.400 -0.037 0.000 2.044 133 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 133 K C 2.395 178.965 176.600 -0.051 0.000 1.049 133 K CA 1.431 57.697 56.287 -0.035 0.000 0.927 133 K CB -0.327 32.158 32.500 -0.025 0.000 0.713 133 K HN 0.390 nan 8.250 nan 0.000 0.443 134 M N 0.352 119.910 119.600 -0.070 0.000 2.159 134 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 134 M C 2.203 178.440 176.300 -0.105 0.000 1.063 134 M CA 1.025 56.270 55.300 -0.092 0.000 1.110 134 M CB -0.301 32.229 32.600 -0.117 0.000 1.374 134 M HN 0.083 nan 8.290 nan 0.000 0.411 135 L N -0.231 120.919 121.223 -0.121 0.000 2.275 135 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 135 L C 2.188 179.011 176.870 -0.078 0.000 1.119 135 L CA 1.630 56.397 54.840 -0.123 0.000 0.790 135 L CB -0.403 41.582 42.059 -0.124 0.000 0.919 135 L HN 0.102 nan 8.230 nan 0.000 0.443 136 S N -0.942 114.723 115.700 -0.059 0.000 2.371 136 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 136 S C 1.984 176.564 174.600 -0.034 0.000 1.036 136 S CA 1.055 59.231 58.200 -0.041 0.000 0.965 136 S CB -0.298 62.883 63.200 -0.031 0.000 0.845 136 S HN 0.732 nan 8.310 nan 0.000 0.475 137 S N 2.086 117.766 115.700 -0.034 0.000 2.423 137 S HA -0.047 4.423 4.470 -0.000 0.000 0.238 137 S C 1.538 176.126 174.600 -0.020 0.000 1.028 137 S CA 0.881 59.066 58.200 -0.024 0.000 1.000 137 S CB -0.464 62.722 63.200 -0.023 0.000 0.797 137 S HN 0.269 nan 8.310 nan 0.000 0.487 138 L N 0.877 122.083 121.223 -0.030 0.000 2.446 138 L HA 0.280 4.620 4.340 -0.000 0.000 0.219 138 L C 1.483 178.339 176.870 -0.024 0.000 1.116 138 L CA 0.857 55.682 54.840 -0.024 0.000 0.844 138 L CB -1.221 40.817 42.059 -0.035 0.000 0.970 138 L HN 0.512 nan 8.230 nan 0.000 0.457 139 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 139 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 139 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 139 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 139 Q HN 0.000 nan 8.270 nan 0.000 0.481