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 3njh_1_D DATA FIRST_RESID 4 DATA SEQUENCE PQGLAQFIKV NVTLENGEPV FIYTDANGQV CQGAITVTQA GTITYLLNDQ DATA SEQUENCE TLKGLKFVGV GFVTPFDGII DAVTISSDGM LVQLVDLDKT PGTTKFQFVL DATA SEQUENCE SNTANTLLVL SPDPQIINRP QN 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.296 177.300 -0.007 0.000 1.155 4 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 4 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 5 Q N 0.371 120.167 119.800 -0.007 0.000 2.372 5 Q HA 0.727 5.066 4.340 -0.002 0.000 0.273 5 Q C -0.096 175.897 176.000 -0.012 0.000 1.078 5 Q CA -0.891 54.907 55.803 -0.009 0.000 0.806 5 Q CB 3.313 32.048 28.738 -0.004 0.000 1.332 5 Q HN 0.407 nan 8.270 nan 0.000 0.435 6 G N 0.893 109.681 108.800 -0.019 0.000 2.702 6 G HA2 0.617 4.576 3.960 -0.002 0.000 0.254 6 G HA3 0.617 4.576 3.960 -0.002 0.000 0.254 6 G C -1.018 173.865 174.900 -0.028 0.000 1.380 6 G CA -0.424 44.662 45.100 -0.025 0.000 1.042 6 G HN 0.260 nan 8.290 nan 0.000 0.557 7 L N -0.163 121.036 121.223 -0.040 0.000 2.330 7 L HA 0.710 5.049 4.340 -0.002 0.000 0.271 7 L C 0.412 177.224 176.870 -0.098 0.000 1.013 7 L CA -1.155 53.656 54.840 -0.048 0.000 0.816 7 L CB 1.700 43.737 42.059 -0.036 0.000 1.287 7 L HN 0.595 nan 8.230 nan 0.000 0.435 8 A N 2.381 125.122 122.820 -0.132 0.000 2.328 8 A HA 0.649 4.968 4.320 -0.002 0.000 0.318 8 A C -0.494 176.842 177.584 -0.415 0.000 1.347 8 A CA -0.566 51.292 52.037 -0.297 0.000 0.842 8 A CB 0.139 18.966 19.000 -0.287 0.000 1.148 8 A HN 0.697 nan 8.150 nan 0.000 0.499 9 Q N 0.896 120.456 119.800 -0.400 0.000 2.230 9 Q HA 0.621 4.960 4.340 -0.002 0.000 0.248 9 Q C -1.563 174.141 176.000 -0.494 0.000 0.915 9 Q CA -0.017 55.612 55.803 -0.289 0.000 0.900 9 Q CB 1.698 30.338 28.738 -0.163 0.000 1.229 9 Q HN 0.637 nan 8.270 nan 0.000 0.439 10 F N 1.809 121.709 119.950 -0.085 0.000 2.518 10 F HA 0.497 5.022 4.527 -0.003 0.000 0.323 10 F C -0.393 175.375 175.800 -0.053 0.000 1.129 10 F CA -0.743 57.209 58.000 -0.080 0.000 0.920 10 F CB 1.356 40.342 39.000 -0.025 0.000 1.160 10 F HN 0.275 nan 8.300 nan 0.000 0.440 11 I N 2.918 123.554 120.570 0.109 0.000 2.582 11 I HA 0.305 4.474 4.170 -0.002 0.000 0.292 11 I C -0.626 175.684 176.117 0.322 0.000 1.066 11 I CA -0.878 60.542 61.300 0.201 0.000 1.053 11 I CB 2.309 40.440 38.000 0.218 0.000 1.241 11 I HN 0.515 nan 8.210 nan 0.000 0.421 12 K N 4.988 125.566 120.400 0.296 0.000 2.211 12 K HA 0.509 4.827 4.320 -0.002 0.000 0.275 12 K C -1.018 175.760 176.600 0.296 0.000 1.024 12 K CA -0.434 56.009 56.287 0.260 0.000 0.887 12 K CB 1.440 34.029 32.500 0.148 0.000 1.084 12 K HN 0.397 nan 8.250 nan 0.000 0.463 13 V N 5.922 125.997 119.914 0.269 0.000 2.299 13 V HA 0.086 4.205 4.120 -0.002 0.000 0.255 13 V C -0.181 175.878 176.094 -0.059 0.000 1.100 13 V CA -0.803 61.578 62.300 0.134 0.000 0.938 13 V CB -0.048 31.854 31.823 0.132 0.000 1.139 13 V HN 0.737 nan 8.190 nan 0.000 0.490 14 N N 3.574 122.204 118.700 -0.117 0.000 2.488 14 N HA 0.373 5.112 4.740 -0.002 0.000 0.274 14 N C -0.661 174.662 175.510 -0.312 0.000 1.111 14 N CA -0.130 52.818 53.050 -0.170 0.000 0.974 14 N CB 2.409 40.826 38.487 -0.117 0.000 1.089 14 N HN 0.347 nan 8.380 nan 0.000 0.465 15 V N 1.486 121.185 119.914 -0.359 0.000 2.525 15 V HA 0.389 4.507 4.120 -0.002 0.000 0.299 15 V C 0.281 176.167 176.094 -0.346 0.000 1.034 15 V CA -0.767 61.212 62.300 -0.536 0.000 0.863 15 V CB 1.587 32.966 31.823 -0.740 0.000 0.999 15 V HN 0.799 nan 8.190 nan 0.000 0.423 16 T N 2.296 116.673 114.554 -0.295 0.000 2.930 16 T HA 0.816 5.165 4.350 -0.002 0.000 0.290 16 T C -0.923 173.679 174.700 -0.163 0.000 1.052 16 T CA -0.795 61.193 62.100 -0.186 0.000 1.017 16 T CB 2.040 70.829 68.868 -0.132 0.000 1.137 16 T HN 0.308 nan 8.240 nan 0.000 0.511 17 L N 1.755 122.910 121.223 -0.114 0.000 2.282 17 L HA 0.558 4.897 4.340 -0.002 0.000 0.288 17 L C -0.576 176.259 176.870 -0.058 0.000 1.033 17 L CA -0.068 54.723 54.840 -0.081 0.000 0.807 17 L CB 0.904 42.923 42.059 -0.067 0.000 1.209 17 L HN 0.664 nan 8.230 nan 0.000 0.423 18 E N 4.302 124.476 120.200 -0.043 0.000 2.218 18 E HA 0.302 4.651 4.350 -0.002 0.000 0.263 18 E C -0.482 176.107 176.600 -0.018 0.000 0.879 18 E CA -0.412 55.970 56.400 -0.029 0.000 0.762 18 E CB 1.228 30.913 29.700 -0.024 0.000 1.166 18 E HN 0.632 nan 8.360 nan 0.000 0.415 19 N N 1.783 120.473 118.700 -0.016 0.000 2.754 19 N HA -0.257 4.482 4.740 -0.002 0.000 0.248 19 N C 0.691 176.195 175.510 -0.009 0.000 1.093 19 N CA 0.405 53.449 53.050 -0.010 0.000 0.699 19 N CB -0.807 37.677 38.487 -0.005 0.000 1.016 19 N HN 0.876 nan 8.380 nan 0.000 0.552 20 G N -1.505 107.287 108.800 -0.014 0.000 2.159 20 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.256 20 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.256 20 G C -0.358 174.535 174.900 -0.012 0.000 0.977 20 G CA 0.689 45.781 45.100 -0.013 0.000 0.652 20 G HN 0.450 nan 8.290 nan 0.000 0.531 21 E N -0.021 120.172 120.200 -0.012 0.000 2.356 21 E HA 0.410 4.759 4.350 -0.002 0.000 0.275 21 E C -2.871 173.723 176.600 -0.011 0.000 0.904 21 E CA -1.741 54.658 56.400 -0.001 0.000 0.757 21 E CB 2.631 32.340 29.700 0.016 0.000 1.232 21 E HN 0.093 nan 8.360 nan 0.000 0.442 22 P HA 0.126 nan 4.420 nan 0.000 0.271 22 P C -0.419 176.891 177.300 0.018 0.000 1.216 22 P CA -0.182 62.889 63.100 -0.049 0.000 0.771 22 P CB 0.640 32.343 31.700 0.004 0.000 0.864 23 V N 4.198 124.047 119.914 -0.109 0.000 2.577 23 V HA 0.395 4.514 4.120 -0.002 0.000 0.303 23 V C -0.287 175.706 176.094 -0.169 0.000 1.042 23 V CA -0.430 61.864 62.300 -0.011 0.000 0.872 23 V CB 1.348 33.148 31.823 -0.038 0.000 0.998 23 V HN 0.345 nan 8.190 nan 0.000 0.423 24 F N 4.966 124.830 119.950 -0.145 0.000 2.427 24 F HA 0.740 5.266 4.527 -0.002 0.000 0.346 24 F C -0.216 175.319 175.800 -0.441 0.000 1.120 24 F CA -0.651 57.162 58.000 -0.312 0.000 1.033 24 F CB 1.692 40.506 39.000 -0.310 0.000 1.126 24 F HN 0.259 nan 8.300 nan 0.000 0.462 25 I N 3.828 124.184 120.570 -0.357 0.000 2.466 25 I HA 0.306 4.475 4.170 -0.002 0.000 0.289 25 I C -1.208 174.732 176.117 -0.295 0.000 1.026 25 I CA -1.013 60.120 61.300 -0.277 0.000 1.078 25 I CB 1.112 39.051 38.000 -0.102 0.000 1.249 25 I HN 0.325 nan 8.210 nan 0.000 0.429 26 Y N 3.709 124.089 120.300 0.133 0.000 2.328 26 Y HA 0.694 5.242 4.550 -0.002 0.000 0.337 26 Y C 0.710 176.689 175.900 0.130 0.000 1.008 26 Y CA -0.789 57.409 58.100 0.163 0.000 1.129 26 Y CB 1.705 40.293 38.460 0.213 0.000 1.185 26 Y HN 0.619 nan 8.280 nan 0.000 0.476 27 T N -1.078 113.632 114.554 0.259 0.000 2.916 27 T HA 0.561 4.910 4.350 -0.002 0.000 0.292 27 T C -0.668 174.139 174.700 0.178 0.000 1.055 27 T CA -1.068 61.138 62.100 0.176 0.000 1.009 27 T CB 2.045 70.977 68.868 0.105 0.000 1.118 27 T HN 0.520 nan 8.240 nan 0.000 0.497 28 D N 0.607 121.088 120.400 0.135 0.000 2.539 28 D HA 0.534 5.173 4.640 -0.002 0.000 0.276 28 D C 1.506 177.862 176.300 0.093 0.000 1.206 28 D CA -0.589 53.484 54.000 0.123 0.000 1.081 28 D CB 0.226 41.088 40.800 0.104 0.000 1.142 28 D HN 0.638 nan 8.370 nan 0.000 0.595 29 A N -0.567 122.303 122.820 0.083 0.000 2.121 29 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 29 A C 1.129 178.728 177.584 0.025 0.000 1.154 29 A CA 0.711 52.771 52.037 0.039 0.000 0.679 29 A CB -0.857 18.156 19.000 0.021 0.000 0.795 29 A HN 0.608 nan 8.150 nan 0.000 0.458 30 N N -0.225 118.497 118.700 0.036 0.000 2.322 30 N HA 0.176 4.915 4.740 -0.002 0.000 0.216 30 N C 0.943 176.471 175.510 0.030 0.000 1.144 30 N CA 0.675 53.741 53.050 0.027 0.000 0.830 30 N CB 0.132 38.634 38.487 0.026 0.000 1.034 30 N HN 0.508 nan 8.380 nan 0.000 0.484 31 G N 0.889 109.711 108.800 0.036 0.000 2.187 31 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.261 31 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.261 31 G C -0.089 174.837 174.900 0.044 0.000 1.000 31 G CA 0.226 45.348 45.100 0.036 0.000 0.718 31 G HN 0.535 nan 8.290 nan 0.000 0.519 32 Q N -0.357 119.475 119.800 0.053 0.000 2.267 32 Q HA 0.518 4.857 4.340 -0.002 0.000 0.255 32 Q C 0.639 176.685 176.000 0.076 0.000 0.923 32 Q CA -0.677 55.160 55.803 0.056 0.000 0.925 32 Q CB 1.357 30.127 28.738 0.052 0.000 1.195 32 Q HN 0.170 nan 8.270 nan 0.000 0.417 33 V N 3.443 123.400 119.914 0.072 0.000 2.599 33 V HA -0.068 4.050 4.120 -0.002 0.000 0.300 33 V C 0.074 176.234 176.094 0.110 0.000 1.034 33 V CA -0.379 61.978 62.300 0.095 0.000 1.115 33 V CB 0.501 32.370 31.823 0.077 0.000 0.934 33 V HN 0.919 nan 8.190 nan 0.000 0.485 34 C N 5.861 125.255 119.300 0.156 0.000 2.632 34 C HA 0.274 4.733 4.460 -0.002 0.000 0.415 34 C C 0.365 175.421 174.990 0.109 0.000 1.332 34 C CA -0.647 58.457 59.018 0.143 0.000 1.874 34 C CB -0.491 27.363 27.740 0.189 0.000 2.596 34 C HN 0.774 nan 8.230 nan 0.000 0.590 35 Q N 2.427 122.271 119.800 0.074 0.000 2.320 35 Q HA 0.546 4.885 4.340 -0.002 0.000 0.268 35 Q C 0.391 176.411 176.000 0.033 0.000 1.023 35 Q CA 0.334 56.167 55.803 0.052 0.000 0.744 35 Q CB 1.650 30.414 28.738 0.044 0.000 1.246 35 Q HN 1.194 nan 8.270 nan 0.000 0.462 36 G N 2.108 110.920 108.800 0.020 0.000 2.545 36 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.216 36 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.216 36 G C -0.717 174.176 174.900 -0.013 0.000 1.314 36 G CA -0.458 44.644 45.100 0.002 0.000 0.906 36 G HN 0.818 nan 8.290 nan 0.000 0.563 37 A N -0.687 122.126 122.820 -0.012 0.000 2.322 37 A HA 0.726 5.045 4.320 -0.002 0.000 0.269 37 A C 0.330 177.919 177.584 0.008 0.000 1.094 37 A CA -0.062 51.965 52.037 -0.016 0.000 0.807 37 A CB 0.397 19.390 19.000 -0.011 0.000 1.047 37 A HN 1.242 nan 8.150 nan 0.000 0.487 38 I N 1.178 121.763 120.570 0.025 0.000 2.441 38 I HA 0.176 4.344 4.170 -0.002 0.000 0.287 38 I C 0.684 176.823 176.117 0.037 0.000 1.049 38 I CA 0.800 62.127 61.300 0.044 0.000 1.381 38 I CB 1.368 39.418 38.000 0.082 0.000 1.409 38 I HN 0.558 nan 8.210 nan 0.000 0.523 39 T N 5.920 120.489 114.554 0.024 0.000 2.806 39 T HA 0.443 4.792 4.350 -0.002 0.000 0.290 39 T C -0.277 174.430 174.700 0.012 0.000 0.966 39 T CA -0.402 61.709 62.100 0.018 0.000 1.060 39 T CB 0.978 69.853 68.868 0.012 0.000 0.927 39 T HN 0.208 nan 8.240 nan 0.000 0.485 40 V N 3.348 123.268 119.914 0.011 0.000 2.378 40 V HA 0.339 4.458 4.120 -0.002 0.000 0.288 40 V C 0.997 177.089 176.094 -0.003 0.000 1.016 40 V CA -0.382 61.917 62.300 -0.001 0.000 0.840 40 V CB 1.567 33.388 31.823 -0.002 0.000 0.994 40 V HN 1.045 nan 8.190 nan 0.000 0.431 41 T N 4.075 118.625 114.554 -0.007 0.000 3.001 41 T HA 0.225 4.574 4.350 -0.002 0.000 0.251 41 T C 0.301 174.996 174.700 -0.009 0.000 1.040 41 T CA 0.482 62.579 62.100 -0.005 0.000 0.985 41 T CB 0.054 68.920 68.868 -0.003 0.000 1.011 41 T HN 0.837 nan 8.240 nan 0.000 0.509 42 Q N -0.101 119.691 119.800 -0.013 0.000 2.534 42 Q HA 0.755 5.094 4.340 -0.002 0.000 0.290 42 Q C -0.997 174.990 176.000 -0.022 0.000 0.991 42 Q CA -1.302 54.492 55.803 -0.016 0.000 0.783 42 Q CB 1.248 29.978 28.738 -0.014 0.000 1.470 42 Q HN 0.052 nan 8.270 nan 0.000 0.406 43 A N 0.341 123.147 122.820 -0.023 0.000 2.584 43 A HA 0.490 4.809 4.320 -0.002 0.000 0.239 43 A C 0.515 178.077 177.584 -0.036 0.000 1.043 43 A CA 1.295 53.314 52.037 -0.030 0.000 0.756 43 A CB -0.736 18.248 19.000 -0.027 0.000 0.963 43 A HN 1.057 nan 8.150 nan 0.000 0.511 44 G N 0.335 109.106 108.800 -0.048 0.000 2.428 44 G HA2 0.676 4.635 3.960 -0.002 0.000 0.305 44 G HA3 0.676 4.635 3.960 -0.002 0.000 0.305 44 G C -0.527 174.322 174.900 -0.084 0.000 1.260 44 G CA 0.322 45.384 45.100 -0.063 0.000 0.853 44 G HN 1.747 nan 8.290 nan 0.000 0.480 45 T N -2.011 112.471 114.554 -0.119 0.000 2.906 45 T HA 0.770 5.119 4.350 -0.002 0.000 0.295 45 T C -0.917 173.649 174.700 -0.222 0.000 1.075 45 T CA -0.691 61.316 62.100 -0.156 0.000 1.005 45 T CB 1.905 70.675 68.868 -0.163 0.000 1.136 45 T HN 0.732 nan 8.240 nan 0.000 0.498 46 I N 1.934 122.363 120.570 -0.236 0.000 2.468 46 I HA 0.334 4.503 4.170 -0.002 0.000 0.284 46 I C -0.369 175.516 176.117 -0.387 0.000 1.038 46 I CA -0.760 60.341 61.300 -0.332 0.000 1.083 46 I CB 2.246 40.103 38.000 -0.238 0.000 1.223 46 I HN 0.679 nan 8.210 nan 0.000 0.443 47 T N 5.143 119.406 114.554 -0.485 0.000 2.767 47 T HA 0.487 4.835 4.350 -0.002 0.000 0.284 47 T C -0.847 173.709 174.700 -0.240 0.000 0.973 47 T CA -0.274 61.651 62.100 -0.292 0.000 0.996 47 T CB 0.467 69.189 68.868 -0.242 0.000 0.927 47 T HN 0.154 nan 8.240 nan 0.000 0.456 48 Y N 2.591 122.948 120.300 0.095 0.000 2.328 48 Y HA 0.527 5.075 4.550 -0.003 0.000 0.337 48 Y C -0.212 175.838 175.900 0.250 0.000 0.966 48 Y CA -1.176 57.019 58.100 0.159 0.000 1.136 48 Y CB 0.917 39.418 38.460 0.068 0.000 1.170 48 Y HN 0.438 nan 8.280 nan 0.000 0.470 49 L N 4.652 126.134 121.223 0.430 0.000 2.282 49 L HA 0.365 4.703 4.340 -0.002 0.000 0.288 49 L C -0.612 176.435 176.870 0.295 0.000 1.033 49 L CA -0.621 54.431 54.840 0.353 0.000 0.807 49 L CB 1.003 43.193 42.059 0.217 0.000 1.209 49 L HN 0.474 nan 8.230 nan 0.000 0.423 50 L N 4.131 125.458 121.223 0.173 0.000 2.369 50 L HA 0.240 4.579 4.340 -0.002 0.000 0.279 50 L C 0.072 176.879 176.870 -0.105 0.000 1.108 50 L CA 0.382 55.124 54.840 -0.164 0.000 0.852 50 L CB 0.101 41.806 42.059 -0.588 0.000 1.169 50 L HN 0.565 nan 8.230 nan 0.000 0.452 51 N N 3.216 121.854 118.700 -0.103 0.000 2.955 51 N HA 0.092 4.831 4.740 -0.002 0.000 0.242 51 N C -1.043 174.370 175.510 -0.161 0.000 1.123 51 N CA -0.463 52.525 53.050 -0.104 0.000 0.949 51 N CB 0.077 38.526 38.487 -0.065 0.000 1.214 51 N HN 0.514 nan 8.380 nan 0.000 0.504 52 D N 1.385 121.680 120.400 -0.175 0.000 2.344 52 D HA 0.062 4.701 4.640 -0.002 0.000 0.253 52 D C -0.053 176.159 176.300 -0.147 0.000 1.255 52 D CA 0.220 54.105 54.000 -0.192 0.000 0.894 52 D CB 0.680 41.369 40.800 -0.186 0.000 1.067 52 D HN 0.322 nan 8.370 nan 0.000 0.492 53 Q N 2.334 122.041 119.800 -0.156 0.000 2.211 53 Q HA 0.071 4.410 4.340 -0.002 0.000 0.231 53 Q C 1.073 177.005 176.000 -0.113 0.000 0.865 53 Q CA 0.111 55.843 55.803 -0.119 0.000 0.997 53 Q CB 0.595 29.268 28.738 -0.109 0.000 1.101 53 Q HN 0.624 nan 8.270 nan 0.000 0.468 54 T N -3.584 110.896 114.554 -0.124 0.000 3.022 54 T HA 0.165 4.514 4.350 -0.002 0.000 0.250 54 T C 1.041 175.693 174.700 -0.080 0.000 1.060 54 T CA -0.168 61.867 62.100 -0.109 0.000 1.013 54 T CB -0.018 68.771 68.868 -0.131 0.000 0.982 54 T HN 0.350 nan 8.240 nan 0.000 0.508 55 L N -0.547 120.632 121.223 -0.074 0.000 4.040 55 L HA -0.177 4.161 4.340 -0.002 0.000 0.410 55 L C 0.507 177.346 176.870 -0.052 0.000 1.187 55 L CA 0.553 55.360 54.840 -0.056 0.000 0.956 55 L CB -1.860 40.172 42.059 -0.046 0.000 2.022 55 L HN 0.283 nan 8.230 nan 0.000 0.897 56 K N 0.674 121.037 120.400 -0.062 0.000 2.414 56 K HA 0.321 4.639 4.320 -0.002 0.000 0.204 56 K C 1.375 177.946 176.600 -0.048 0.000 1.026 56 K CA 0.678 56.934 56.287 -0.050 0.000 1.108 56 K CB 1.136 33.606 32.500 -0.051 0.000 0.855 56 K HN 0.490 nan 8.250 nan 0.000 0.517 57 G N 2.330 111.096 108.800 -0.056 0.000 2.249 57 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.273 57 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.273 57 G C 0.166 175.031 174.900 -0.058 0.000 1.036 57 G CA 0.056 45.126 45.100 -0.051 0.000 0.824 57 G HN 0.257 nan 8.290 nan 0.000 0.504 58 L N -0.848 120.324 121.223 -0.085 0.000 2.514 58 L HA 0.355 4.694 4.340 -0.002 0.000 0.280 58 L C 0.862 177.655 176.870 -0.129 0.000 1.223 58 L CA 0.678 55.457 54.840 -0.102 0.000 0.864 58 L CB 0.448 42.414 42.059 -0.155 0.000 1.118 58 L HN 0.216 nan 8.230 nan 0.000 0.494 59 K N 2.508 122.848 120.400 -0.100 0.000 2.527 59 K HA 0.455 4.773 4.320 -0.002 0.000 0.260 59 K C -1.265 175.319 176.600 -0.026 0.000 0.937 59 K CA -0.852 55.376 56.287 -0.100 0.000 0.826 59 K CB 2.043 34.537 32.500 -0.010 0.000 1.359 59 K HN 0.045 nan 8.250 nan 0.000 0.434 60 F N 1.529 121.517 119.950 0.064 0.000 2.538 60 F HA -0.017 4.512 4.527 0.002 0.000 0.371 60 F C 1.586 177.438 175.800 0.086 0.000 1.087 60 F CA -0.340 57.717 58.000 0.094 0.000 1.250 60 F CB 0.652 39.718 39.000 0.110 0.000 1.110 60 F HN 0.364 nan 8.300 nan 0.000 0.570 61 V N 0.273 120.362 119.914 0.291 0.000 3.645 61 V HA 0.763 4.882 4.120 -0.002 0.000 0.275 61 V C 0.629 176.817 176.094 0.156 0.000 1.356 61 V CA 0.681 63.089 62.300 0.181 0.000 1.051 61 V CB 0.011 31.912 31.823 0.130 0.000 0.828 61 V HN 0.994 nan 8.190 nan 0.000 0.441 62 G N -0.637 108.270 108.800 0.178 0.000 2.320 62 G HA2 0.449 4.407 3.960 -0.002 0.000 0.297 62 G HA3 0.449 4.407 3.960 -0.002 0.000 0.297 62 G C -1.746 173.203 174.900 0.083 0.000 1.344 62 G CA 0.027 45.190 45.100 0.105 0.000 0.851 62 G HN 0.537 nan 8.290 nan 0.000 0.567 63 V N -0.051 119.869 119.914 0.010 0.000 2.555 63 V HA 0.832 4.951 4.120 -0.002 0.000 0.302 63 V C 0.776 176.812 176.094 -0.096 0.000 1.038 63 V CA 0.051 62.273 62.300 -0.130 0.000 0.887 63 V CB 1.688 33.320 31.823 -0.317 0.000 0.991 63 V HN 1.465 nan 8.190 nan 0.000 0.434 64 G N 2.924 111.567 108.800 -0.262 0.000 2.416 64 G HA2 0.715 4.674 3.960 -0.002 0.000 0.324 64 G HA3 0.715 4.674 3.960 -0.002 0.000 0.324 64 G C -1.359 173.310 174.900 -0.386 0.000 1.194 64 G CA -0.275 44.724 45.100 -0.168 0.000 0.922 64 G HN 0.412 nan 8.290 nan 0.000 0.467 65 F N 1.843 121.734 119.950 -0.099 0.000 2.529 65 F HA 0.277 4.803 4.527 -0.003 0.000 0.320 65 F C 1.092 176.819 175.800 -0.123 0.000 1.118 65 F CA -0.825 57.114 58.000 -0.102 0.000 0.915 65 F CB 2.530 41.441 39.000 -0.148 0.000 1.161 65 F HN 0.255 nan 8.300 nan 0.000 0.445 66 V N 0.712 120.661 119.914 0.059 0.000 2.515 66 V HA -0.144 3.975 4.120 -0.002 0.000 0.250 66 V C 1.122 177.215 176.094 -0.002 0.000 1.058 66 V CA 1.948 64.255 62.300 0.011 0.000 1.064 66 V CB -0.655 31.164 31.823 -0.007 0.000 0.675 66 V HN 0.857 nan 8.190 nan 0.000 0.461 67 T N -2.179 112.388 114.554 0.021 0.000 3.390 67 T HA 0.319 4.668 4.350 -0.002 0.000 0.351 67 T C -1.500 173.096 174.700 -0.174 0.000 1.759 67 T CA -1.448 60.623 62.100 -0.049 0.000 1.561 67 T CB 1.207 70.078 68.868 0.006 0.000 1.011 67 T HN 0.257 nan 8.240 nan 0.000 0.689 68 P HA 0.040 nan 4.420 nan 0.000 0.230 68 P C 0.199 177.060 177.300 -0.731 0.000 1.158 68 P CA 0.385 63.043 63.100 -0.736 0.000 0.769 68 P CB -0.163 30.951 31.700 -0.976 0.000 0.807 69 F N 0.752 120.645 119.950 -0.095 0.000 2.684 69 F HA 0.133 4.658 4.527 -0.002 0.000 0.298 69 F C 1.213 176.967 175.800 -0.076 0.000 1.120 69 F CA -0.776 57.172 58.000 -0.087 0.000 1.332 69 F CB -0.752 38.216 39.000 -0.054 0.000 0.986 69 F HN -0.086 nan 8.300 nan 0.000 0.524 70 D N -0.933 119.461 120.400 -0.009 0.000 2.349 70 D HA 0.087 4.726 4.640 -0.002 0.000 0.224 70 D C 1.981 178.272 176.300 -0.016 0.000 1.029 70 D CA 0.733 54.732 54.000 -0.001 0.000 0.879 70 D CB -0.346 40.448 40.800 -0.010 0.000 0.906 70 D HN 0.295 nan 8.370 nan 0.000 0.528 71 G N 0.218 108.997 108.800 -0.034 0.000 2.166 71 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.260 71 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.260 71 G C 0.770 175.637 174.900 -0.055 0.000 0.986 71 G CA 0.645 45.722 45.100 -0.039 0.000 0.683 71 G HN 0.360 nan 8.290 nan 0.000 0.527 72 I N 0.177 120.702 120.570 -0.074 0.000 2.883 72 I HA 0.230 4.398 4.170 -0.002 0.000 0.230 72 I C 1.628 177.691 176.117 -0.090 0.000 1.052 72 I CA 0.282 61.550 61.300 -0.054 0.000 1.434 72 I CB -1.063 36.931 38.000 -0.010 0.000 1.269 72 I HN -0.023 nan 8.210 nan 0.000 0.436 73 I N 2.708 123.187 120.570 -0.152 0.000 2.556 73 I HA -0.005 4.163 4.170 -0.002 0.000 0.284 73 I C 1.005 176.976 176.117 -0.243 0.000 1.114 73 I CA 0.438 61.616 61.300 -0.205 0.000 1.418 73 I CB 0.150 37.997 38.000 -0.255 0.000 1.394 73 I HN 0.279 nan 8.210 nan 0.000 0.552 74 D N 4.185 124.487 120.400 -0.164 0.000 2.423 74 D HA 0.326 4.965 4.640 -0.002 0.000 0.212 74 D C 0.454 176.683 176.300 -0.119 0.000 1.060 74 D CA 0.513 54.437 54.000 -0.128 0.000 0.872 74 D CB 1.045 41.796 40.800 -0.081 0.000 1.012 74 D HN 0.604 nan 8.370 nan 0.000 0.503 75 A N -0.046 122.701 122.820 -0.121 0.000 2.610 75 A HA 0.618 4.937 4.320 -0.002 0.000 0.291 75 A C -1.576 175.956 177.584 -0.087 0.000 1.086 75 A CA -0.533 51.450 52.037 -0.091 0.000 0.677 75 A CB 1.621 20.587 19.000 -0.057 0.000 1.278 75 A HN -0.129 nan 8.150 nan 0.000 0.414 76 V N 0.514 120.394 119.914 -0.057 0.000 2.638 76 V HA 0.730 4.849 4.120 -0.002 0.000 0.306 76 V C -0.092 175.993 176.094 -0.016 0.000 1.052 76 V CA -0.362 61.916 62.300 -0.037 0.000 0.885 76 V CB 1.828 33.642 31.823 -0.016 0.000 0.999 76 V HN 1.025 nan 8.190 nan 0.000 0.424 77 T N 5.677 120.225 114.554 -0.010 0.000 2.856 77 T HA 0.816 5.165 4.350 -0.002 0.000 0.283 77 T C -0.847 173.868 174.700 0.025 0.000 1.008 77 T CA -0.283 61.822 62.100 0.008 0.000 0.997 77 T CB 0.734 69.605 68.868 0.005 0.000 0.992 77 T HN 0.472 nan 8.240 nan 0.000 0.454 78 I N 3.084 123.681 120.570 0.045 0.000 2.647 78 I HA 0.398 4.567 4.170 -0.002 0.000 0.295 78 I C 0.388 176.557 176.117 0.088 0.000 1.078 78 I CA -1.096 60.251 61.300 0.078 0.000 1.048 78 I CB 2.479 40.534 38.000 0.092 0.000 1.239 78 I HN 0.674 nan 8.210 nan 0.000 0.421 79 S N 2.032 117.802 115.700 0.117 0.000 2.617 79 S HA 0.167 4.636 4.470 -0.002 0.000 0.269 79 S C 1.060 175.717 174.600 0.095 0.000 1.292 79 S CA -0.093 58.168 58.200 0.102 0.000 1.010 79 S CB 1.577 64.845 63.200 0.114 0.000 0.944 79 S HN 0.784 nan 8.310 nan 0.000 0.536 80 S N 0.051 115.794 115.700 0.072 0.000 2.481 80 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 80 S C 0.917 175.552 174.600 0.059 0.000 0.996 80 S CA 0.760 58.996 58.200 0.060 0.000 0.942 80 S CB -0.696 62.531 63.200 0.045 0.000 0.768 80 S HN 0.895 nan 8.310 nan 0.000 0.520 81 D N 0.149 120.587 120.400 0.063 0.000 2.349 81 D HA 0.256 4.894 4.640 -0.002 0.000 0.214 81 D C 1.406 177.743 176.300 0.062 0.000 1.063 81 D CA 0.489 54.520 54.000 0.052 0.000 0.847 81 D CB -0.679 40.144 40.800 0.039 0.000 0.933 81 D HN 0.518 nan 8.370 nan 0.000 0.513 82 G N 0.557 109.420 108.800 0.106 0.000 2.155 82 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.257 82 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.257 82 G C 0.957 175.947 174.900 0.149 0.000 0.983 82 G CA 0.684 45.873 45.100 0.149 0.000 0.676 82 G HN 0.276 nan 8.290 nan 0.000 0.528 83 M N -0.825 118.859 119.600 0.141 0.000 2.510 83 M HA 0.425 4.904 4.480 -0.002 0.000 0.256 83 M C 0.992 177.486 176.300 0.323 0.000 1.132 83 M CA 0.760 56.122 55.300 0.104 0.000 1.105 83 M CB -0.090 32.544 32.600 0.058 0.000 1.375 83 M HN 0.256 nan 8.290 nan 0.000 0.477 84 L N 0.899 122.354 121.223 0.387 0.000 2.381 84 L HA 0.535 4.874 4.340 -0.002 0.000 0.274 84 L C -0.587 176.442 176.870 0.265 0.000 0.988 84 L CA -0.911 54.146 54.840 0.361 0.000 0.824 84 L CB 2.297 44.485 42.059 0.215 0.000 1.263 84 L HN -0.136 nan 8.230 nan 0.000 0.410 85 V N 0.692 120.633 119.914 0.046 0.000 2.769 85 V HA 0.675 4.794 4.120 -0.002 0.000 0.312 85 V C -0.864 175.243 176.094 0.021 0.000 1.061 85 V CA -0.500 61.739 62.300 -0.102 0.000 0.931 85 V CB 1.924 33.487 31.823 -0.434 0.000 1.010 85 V HN 0.854 nan 8.190 nan 0.000 0.433 86 Q N 3.884 123.690 119.800 0.010 0.000 2.323 86 Q HA 0.655 4.994 4.340 -0.002 0.000 0.271 86 Q C -1.508 174.474 176.000 -0.031 0.000 1.048 86 Q CA -0.701 55.096 55.803 -0.010 0.000 0.792 86 Q CB 3.068 31.784 28.738 -0.038 0.000 1.280 86 Q HN 0.780 nan 8.270 nan 0.000 0.441 87 L N 2.185 123.378 121.223 -0.050 0.000 2.295 87 L HA 0.627 4.966 4.340 -0.002 0.000 0.285 87 L C -0.593 176.222 176.870 -0.092 0.000 1.035 87 L CA -1.016 53.772 54.840 -0.086 0.000 0.806 87 L CB 1.438 43.417 42.059 -0.133 0.000 1.214 87 L HN 0.315 nan 8.230 nan 0.000 0.426 88 V N 1.504 121.365 119.914 -0.088 0.000 2.540 88 V HA 0.342 4.461 4.120 -0.002 0.000 0.302 88 V C -0.751 175.297 176.094 -0.078 0.000 1.035 88 V CA -0.616 61.637 62.300 -0.079 0.000 0.873 88 V CB 2.193 33.977 31.823 -0.065 0.000 0.992 88 V HN 0.601 nan 8.190 nan 0.000 0.428 89 D N 3.255 123.615 120.400 -0.066 0.000 2.349 89 D HA 0.457 5.096 4.640 -0.002 0.000 0.232 89 D C 0.384 176.655 176.300 -0.047 0.000 1.071 89 D CA -0.179 53.787 54.000 -0.057 0.000 0.832 89 D CB 1.845 42.617 40.800 -0.046 0.000 1.086 89 D HN 0.409 nan 8.370 nan 0.000 0.504 90 L N 2.379 123.575 121.223 -0.045 0.000 2.556 90 L HA 0.145 4.484 4.340 -0.002 0.000 0.226 90 L C 0.551 177.404 176.870 -0.029 0.000 1.089 90 L CA 0.179 54.997 54.840 -0.036 0.000 0.864 90 L CB 0.124 42.162 42.059 -0.036 0.000 1.067 90 L HN 0.430 nan 8.230 nan 0.000 0.477 91 D N -0.806 119.576 120.400 -0.029 0.000 2.855 91 D HA 0.172 4.811 4.640 -0.002 0.000 0.231 91 D C 0.161 176.449 176.300 -0.021 0.000 1.225 91 D CA -0.535 53.451 54.000 -0.023 0.000 1.074 91 D CB 0.381 41.168 40.800 -0.022 0.000 1.235 91 D HN -0.091 nan 8.370 nan 0.000 0.635 92 K N -0.991 119.398 120.400 -0.017 0.000 2.619 92 K HA 0.297 4.616 4.320 -0.002 0.000 0.201 92 K C -0.538 176.055 176.600 -0.012 0.000 1.090 92 K CA -0.517 55.762 56.287 -0.014 0.000 1.063 92 K CB 0.693 33.187 32.500 -0.011 0.000 0.810 92 K HN 0.142 nan 8.250 nan 0.000 0.506 93 T N 5.283 119.829 114.554 -0.014 0.000 2.829 93 T HA 0.094 4.443 4.350 -0.002 0.000 0.293 93 T C -2.110 172.585 174.700 -0.007 0.000 0.970 93 T CA -0.696 61.398 62.100 -0.011 0.000 1.168 93 T CB 0.357 69.217 68.868 -0.013 0.000 0.911 93 T HN 0.177 nan 8.240 nan 0.000 0.535 94 P HA 0.624 nan 4.420 nan 0.000 0.278 94 P C 0.247 177.549 177.300 0.003 0.000 1.258 94 P CA -0.121 62.979 63.100 0.000 0.000 0.811 94 P CB 1.223 32.923 31.700 0.000 0.000 1.063 95 G N -0.538 108.267 108.800 0.007 0.000 2.347 95 G HA2 0.185 4.143 3.960 -0.002 0.000 0.341 95 G HA3 0.185 4.143 3.960 -0.002 0.000 0.341 95 G C -1.492 173.420 174.900 0.019 0.000 1.287 95 G CA -0.705 44.402 45.100 0.011 0.000 0.984 95 G HN 0.598 nan 8.290 nan 0.000 0.526 96 T N 0.159 114.726 114.554 0.023 0.000 2.856 96 T HA 0.778 5.127 4.350 -0.002 0.000 0.283 96 T C -0.108 174.623 174.700 0.052 0.000 1.008 96 T CA 0.156 62.276 62.100 0.033 0.000 0.997 96 T CB 1.913 70.791 68.868 0.018 0.000 0.992 96 T HN 0.870 nan 8.240 nan 0.000 0.454 97 T N 1.674 116.281 114.554 0.089 0.000 2.864 97 T HA 0.683 5.032 4.350 -0.002 0.000 0.289 97 T C -1.599 173.183 174.700 0.137 0.000 1.082 97 T CA -0.762 61.425 62.100 0.146 0.000 1.009 97 T CB 1.210 70.214 68.868 0.228 0.000 1.234 97 T HN 0.494 nan 8.240 nan 0.000 0.526 98 K N 1.407 121.896 120.400 0.149 0.000 2.513 98 K HA 0.606 4.925 4.320 -0.002 0.000 0.251 98 K C -1.524 174.994 176.600 -0.136 0.000 0.939 98 K CA -0.660 55.579 56.287 -0.079 0.000 0.793 98 K CB 1.678 34.110 32.500 -0.113 0.000 1.241 98 K HN 0.565 nan 8.250 nan 0.000 0.431 99 F N -0.947 118.706 119.950 -0.495 0.000 2.643 99 F HA 0.563 5.088 4.527 -0.003 0.000 0.314 99 F C -1.080 174.303 175.800 -0.694 0.000 1.096 99 F CA -1.128 56.362 58.000 -0.851 0.000 0.953 99 F CB 1.499 39.623 39.000 -1.460 0.000 1.345 99 F HN 0.255 nan 8.300 nan 0.000 0.468 100 Q N 0.906 120.420 119.800 -0.478 0.000 2.375 100 Q HA 0.489 4.828 4.340 -0.002 0.000 0.271 100 Q C -1.726 174.033 176.000 -0.402 0.000 1.074 100 Q CA -0.939 54.606 55.803 -0.429 0.000 0.808 100 Q CB 2.879 31.453 28.738 -0.274 0.000 1.327 100 Q HN 0.558 nan 8.270 nan 0.000 0.441 101 F N 0.970 120.842 119.950 -0.131 0.000 2.484 101 F HA 0.198 4.725 4.527 -0.001 0.000 0.360 101 F C 0.158 175.964 175.800 0.009 0.000 1.101 101 F CA -0.331 57.650 58.000 -0.031 0.000 1.251 101 F CB 0.609 39.664 39.000 0.091 0.000 1.132 101 F HN 0.142 nan 8.300 nan 0.000 0.570 102 V N 5.445 125.516 119.914 0.262 0.000 2.459 102 V HA 0.560 4.679 4.120 -0.002 0.000 0.295 102 V C -0.348 175.913 176.094 0.278 0.000 1.029 102 V CA -0.712 61.706 62.300 0.198 0.000 0.874 102 V CB 1.525 33.417 31.823 0.115 0.000 0.985 102 V HN 0.470 nan 8.190 nan 0.000 0.438 103 L N 3.611 124.966 121.223 0.221 0.000 2.409 103 L HA 0.693 5.032 4.340 -0.002 0.000 0.262 103 L C 0.275 177.214 176.870 0.115 0.000 0.992 103 L CA -0.213 54.738 54.840 0.186 0.000 0.817 103 L CB 2.462 44.622 42.059 0.168 0.000 1.350 103 L HN 0.756 nan 8.230 nan 0.000 0.411 104 S N 0.630 116.378 115.700 0.081 0.000 2.672 104 S HA 0.816 5.285 4.470 -0.002 0.000 0.276 104 S C -0.492 174.124 174.600 0.028 0.000 1.207 104 S CA -0.562 57.669 58.200 0.052 0.000 1.002 104 S CB 1.422 64.649 63.200 0.046 0.000 0.998 104 S HN 0.773 nan 8.310 nan 0.000 0.542 105 N N -1.859 116.853 118.700 0.019 0.000 2.525 105 N HA 0.440 5.179 4.740 -0.002 0.000 0.270 105 N C 0.015 175.525 175.510 0.000 0.000 1.321 105 N CA -0.397 52.653 53.050 0.001 0.000 0.797 105 N CB 1.245 39.732 38.487 0.001 0.000 1.529 105 N HN 0.573 nan 8.380 nan 0.000 0.491 106 T N -3.624 110.924 114.554 -0.009 0.000 3.107 106 T HA 0.299 4.648 4.350 -0.002 0.000 0.249 106 T C 1.342 176.039 174.700 -0.006 0.000 1.096 106 T CA 0.334 62.430 62.100 -0.007 0.000 1.012 106 T CB -0.217 68.644 68.868 -0.012 0.000 0.977 106 T HN 0.613 nan 8.240 nan 0.000 0.527 107 A N 2.367 125.183 122.820 -0.006 0.000 1.935 107 A HA 0.328 4.647 4.320 -0.002 0.000 0.214 107 A C 1.050 178.634 177.584 0.000 0.000 1.178 107 A CA 0.823 52.857 52.037 -0.005 0.000 0.640 107 A CB -0.317 18.679 19.000 -0.008 0.000 0.825 107 A HN 0.761 nan 8.150 nan 0.000 0.447 108 N N -3.145 115.557 118.700 0.004 0.000 3.243 108 N HA 0.227 4.966 4.740 -0.002 0.000 0.280 108 N C -0.263 175.255 175.510 0.013 0.000 1.545 108 N CA 0.211 53.266 53.050 0.008 0.000 0.854 108 N CB 0.098 38.590 38.487 0.009 0.000 1.612 108 N HN -0.061 nan 8.380 nan 0.000 0.577 109 T N -2.236 112.327 114.554 0.015 0.000 3.244 109 T HA 0.395 4.743 4.350 -0.002 0.000 0.254 109 T C -0.100 174.613 174.700 0.022 0.000 1.024 109 T CA -0.207 61.904 62.100 0.018 0.000 0.920 109 T CB -0.806 68.072 68.868 0.017 0.000 1.042 109 T HN 0.253 nan 8.240 nan 0.000 0.572 110 L N 1.439 122.676 121.223 0.024 0.000 2.357 110 L HA 0.501 4.839 4.340 -0.002 0.000 0.273 110 L C 0.300 177.192 176.870 0.037 0.000 1.080 110 L CA -0.694 54.162 54.840 0.028 0.000 0.803 110 L CB 1.016 43.090 42.059 0.026 0.000 1.174 110 L HN 0.231 nan 8.230 nan 0.000 0.443 111 L N 2.190 123.438 121.223 0.042 0.000 2.439 111 L HA 0.439 4.778 4.340 -0.002 0.000 0.261 111 L C -0.494 176.415 176.870 0.065 0.000 1.153 111 L CA -0.733 54.141 54.840 0.056 0.000 0.808 111 L CB 1.146 43.239 42.059 0.058 0.000 1.126 111 L HN 0.234 nan 8.230 nan 0.000 0.460 112 V N 3.436 123.405 119.914 0.091 0.000 2.417 112 V HA 0.413 4.532 4.120 -0.002 0.000 0.291 112 V C 0.012 176.179 176.094 0.122 0.000 1.024 112 V CA -0.468 61.905 62.300 0.121 0.000 0.861 112 V CB 1.611 33.537 31.823 0.172 0.000 0.985 112 V HN 0.463 nan 8.190 nan 0.000 0.436 113 L N 3.936 125.201 121.223 0.070 0.000 2.334 113 L HA 0.554 4.893 4.340 -0.002 0.000 0.276 113 L C 0.612 177.401 176.870 -0.136 0.000 1.014 113 L CA -0.432 54.402 54.840 -0.009 0.000 0.815 113 L CB 2.341 44.382 42.059 -0.030 0.000 1.268 113 L HN 0.802 nan 8.230 nan 0.000 0.428 114 S N 1.989 117.473 115.700 -0.361 0.000 2.564 114 S HA 0.250 4.719 4.470 -0.002 0.000 0.278 114 S C -1.701 172.720 174.600 -0.297 0.000 1.333 114 S CA -0.893 56.880 58.200 -0.712 0.000 1.048 114 S CB 0.956 63.670 63.200 -0.810 0.000 0.900 114 S HN 0.537 nan 8.310 nan 0.000 0.505 115 P HA 0.177 nan 4.420 nan 0.000 0.234 115 P C -0.623 176.624 177.300 -0.089 0.000 1.175 115 P CA 0.511 63.555 63.100 -0.093 0.000 0.801 115 P CB 0.094 31.778 31.700 -0.028 0.000 0.891 116 D N 1.594 121.941 120.400 -0.088 0.000 2.414 116 D HA 0.310 4.949 4.640 -0.002 0.000 0.232 116 D C -2.476 173.717 176.300 -0.178 0.000 1.070 116 D CA -1.566 52.382 54.000 -0.086 0.000 0.839 116 D CB 1.276 42.068 40.800 -0.013 0.000 1.079 116 D HN 0.053 nan 8.370 nan 0.000 0.521 117 P HA -0.011 nan 4.420 nan 0.000 0.265 117 P C 0.014 177.025 177.300 -0.481 0.000 1.193 117 P CA -0.035 62.840 63.100 -0.375 0.000 0.765 117 P CB 0.686 32.207 31.700 -0.299 0.000 0.823 118 Q N 2.334 121.629 119.800 -0.841 0.000 2.314 118 Q HA 0.292 4.631 4.340 -0.002 0.000 0.258 118 Q C 0.059 175.537 176.000 -0.871 0.000 0.954 118 Q CA 0.069 55.292 55.803 -0.967 0.000 0.890 118 Q CB 0.962 28.778 28.738 -1.537 0.000 1.210 118 Q HN 0.459 nan 8.270 nan 0.000 0.410 119 I N 3.057 123.364 120.570 -0.439 0.000 2.412 119 I HA 0.414 4.583 4.170 -0.002 0.000 0.296 119 I C -0.148 175.930 176.117 -0.065 0.000 0.987 119 I CA -0.616 60.554 61.300 -0.216 0.000 1.180 119 I CB 1.319 39.241 38.000 -0.130 0.000 1.340 119 I HN 0.377 nan 8.210 nan 0.000 0.455 120 I N 5.500 126.109 120.570 0.064 0.000 2.447 120 I HA 0.308 4.477 4.170 -0.002 0.000 0.287 120 I C -0.648 175.513 176.117 0.072 0.000 1.023 120 I CA -0.414 60.956 61.300 0.117 0.000 1.083 120 I CB 1.675 39.807 38.000 0.220 0.000 1.245 120 I HN 0.563 nan 8.210 nan 0.000 0.434 121 N N 5.035 123.761 118.700 0.043 0.000 2.430 121 N HA 0.406 5.145 4.740 -0.002 0.000 0.292 121 N C -0.470 175.055 175.510 0.026 0.000 1.051 121 N CA -0.848 52.219 53.050 0.028 0.000 0.917 121 N CB 1.266 39.762 38.487 0.015 0.000 1.164 121 N HN 0.295 nan 8.380 nan 0.000 0.484 122 R N 3.106 123.618 120.500 0.020 0.000 2.363 122 R HA 0.339 4.678 4.340 -0.002 0.000 0.297 122 R C -2.636 173.669 176.300 0.007 0.000 1.208 122 R CA -1.975 54.133 56.100 0.012 0.000 1.121 122 R CB 0.579 30.885 30.300 0.010 0.000 1.124 122 R HN 0.521 nan 8.270 nan 0.000 0.561 123 P HA 0.033 nan 4.420 nan 0.000 0.272 123 P C -0.601 176.700 177.300 0.002 0.000 1.240 123 P CA -0.182 62.920 63.100 0.004 0.000 0.791 123 P CB 0.742 32.444 31.700 0.004 0.000 0.978 124 Q N 1.371 121.172 119.800 0.001 0.000 2.465 124 Q HA 0.112 4.451 4.340 -0.002 0.000 0.237 124 Q C 0.056 176.055 176.000 -0.001 0.000 1.288 124 Q CA 0.671 56.474 55.803 0.000 0.000 0.888 124 Q CB -0.688 28.050 28.738 0.000 0.000 1.570 124 Q HN 0.438 nan 8.270 nan 0.000 0.532 125 N N 0.000 118.699 118.700 -0.002 0.000 1.763 125 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 125 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 125 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667