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_C DATA FIRST_RESID 4 DATA SEQUENCE PQGLAQFIKV NVTLENGEPV FIYTDANGQV CQGAITVTQA GTITYLLNDQ DATA SEQUENCE TLKGLKFVGV GFVTPFDGII DAVTISSDGM LVQLVDLDKT PGTTKFQFVL DATA SEQUENCE SNTANTLLVL SPDPQIINRP 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 0.000 177.295 177.300 -0.008 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 -0.005 0.000 0.726 5 Q N -0.420 119.374 119.800 -0.008 0.000 2.456 5 Q HA 0.784 5.124 4.340 0.001 0.000 0.283 5 Q C -0.834 175.157 176.000 -0.015 0.000 1.084 5 Q CA -0.860 54.936 55.803 -0.012 0.000 0.801 5 Q CB 2.505 31.238 28.738 -0.009 0.000 1.434 5 Q HN 0.097 nan 8.270 nan 0.000 0.419 6 G N 0.710 109.497 108.800 -0.023 0.000 2.736 6 G HA2 0.555 4.515 3.960 0.001 0.000 0.229 6 G HA3 0.555 4.515 3.960 0.001 0.000 0.229 6 G C -1.124 173.756 174.900 -0.033 0.000 1.380 6 G CA -0.666 44.417 45.100 -0.028 0.000 1.040 6 G HN 0.322 nan 8.290 nan 0.000 0.568 7 L N 0.239 121.435 121.223 -0.045 0.000 2.329 7 L HA 0.691 5.031 4.340 0.001 0.000 0.279 7 L C 0.424 177.234 176.870 -0.101 0.000 1.014 7 L CA -0.955 53.852 54.840 -0.055 0.000 0.814 7 L CB 1.563 43.596 42.059 -0.043 0.000 1.257 7 L HN 0.585 nan 8.230 nan 0.000 0.424 8 A N 3.891 126.632 122.820 -0.132 0.000 2.256 8 A HA 0.690 5.010 4.320 0.001 0.000 0.317 8 A C -0.537 176.841 177.584 -0.343 0.000 1.318 8 A CA -0.573 51.300 52.037 -0.274 0.000 0.894 8 A CB 0.270 19.093 19.000 -0.294 0.000 1.165 8 A HN 0.684 nan 8.150 nan 0.000 0.525 9 Q N 1.274 120.847 119.800 -0.379 0.000 2.266 9 Q HA 0.681 5.021 4.340 0.001 0.000 0.261 9 Q C -1.655 174.079 176.000 -0.442 0.000 0.985 9 Q CA -0.353 55.288 55.803 -0.271 0.000 0.873 9 Q CB 2.048 30.694 28.738 -0.153 0.000 1.306 9 Q HN 0.616 nan 8.270 nan 0.000 0.447 10 F N 1.367 121.271 119.950 -0.076 0.000 2.529 10 F HA 0.547 5.074 4.527 0.001 0.000 0.320 10 F C -0.242 175.526 175.800 -0.053 0.000 1.118 10 F CA -0.704 57.249 58.000 -0.078 0.000 0.915 10 F CB 1.496 40.482 39.000 -0.024 0.000 1.161 10 F HN 0.293 nan 8.300 nan 0.000 0.445 11 I N 3.187 123.829 120.570 0.121 0.000 2.534 11 I HA 0.285 4.455 4.170 0.001 0.000 0.288 11 I C -0.687 175.629 176.117 0.331 0.000 1.077 11 I CA -0.899 60.528 61.300 0.211 0.000 1.051 11 I CB 2.312 40.458 38.000 0.244 0.000 1.234 11 I HN 0.504 nan 8.210 nan 0.000 0.425 12 K N 5.821 126.397 120.400 0.293 0.000 2.227 12 K HA 0.492 4.812 4.320 0.001 0.000 0.280 12 K C -1.106 175.675 176.600 0.302 0.000 1.041 12 K CA -0.396 56.046 56.287 0.259 0.000 0.905 12 K CB 1.448 34.036 32.500 0.148 0.000 1.068 12 K HN 0.418 nan 8.250 nan 0.000 0.470 13 V N 5.768 125.849 119.914 0.277 0.000 2.320 13 V HA 0.148 4.268 4.120 0.001 0.000 0.265 13 V C -0.342 175.748 176.094 -0.007 0.000 1.048 13 V CA -0.863 61.547 62.300 0.184 0.000 0.865 13 V CB 0.544 32.489 31.823 0.204 0.000 1.043 13 V HN 0.752 nan 8.190 nan 0.000 0.474 14 N N 4.240 122.886 118.700 -0.091 0.000 2.422 14 N HA 0.481 5.221 4.740 0.001 0.000 0.266 14 N C -0.844 174.516 175.510 -0.251 0.000 1.007 14 N CA -0.283 52.685 53.050 -0.137 0.000 0.941 14 N CB 2.582 41.011 38.487 -0.096 0.000 1.115 14 N HN 0.360 nan 8.380 nan 0.000 0.492 15 V N 1.627 121.358 119.914 -0.304 0.000 2.487 15 V HA 0.450 4.570 4.120 0.001 0.000 0.298 15 V C 0.406 176.317 176.094 -0.305 0.000 1.028 15 V CA -0.664 61.359 62.300 -0.462 0.000 0.860 15 V CB 1.610 33.035 31.823 -0.662 0.000 0.991 15 V HN 0.748 nan 8.190 nan 0.000 0.427 16 T N 2.536 116.930 114.554 -0.267 0.000 2.940 16 T HA 0.734 5.084 4.350 0.001 0.000 0.288 16 T C -0.624 173.978 174.700 -0.163 0.000 1.045 16 T CA -0.830 61.166 62.100 -0.174 0.000 1.018 16 T CB 1.801 70.598 68.868 -0.119 0.000 1.151 16 T HN 0.324 nan 8.240 nan 0.000 0.529 17 L N 1.858 123.013 121.223 -0.114 0.000 2.282 17 L HA 0.496 4.837 4.340 0.001 0.000 0.288 17 L C -0.335 176.499 176.870 -0.061 0.000 1.033 17 L CA -0.607 54.182 54.840 -0.086 0.000 0.807 17 L CB 1.319 43.336 42.059 -0.071 0.000 1.209 17 L HN 0.733 nan 8.230 nan 0.000 0.423 18 E N 3.057 123.230 120.200 -0.046 0.000 2.210 18 E HA 0.141 4.491 4.350 0.001 0.000 0.266 18 E C -0.316 176.272 176.600 -0.020 0.000 0.883 18 E CA -0.817 55.566 56.400 -0.030 0.000 0.761 18 E CB 1.630 31.316 29.700 -0.024 0.000 1.156 18 E HN 0.477 nan 8.360 nan 0.000 0.412 19 N N 1.752 120.442 118.700 -0.017 0.000 2.689 19 N HA -0.285 4.456 4.740 0.001 0.000 0.263 19 N C 0.803 176.306 175.510 -0.012 0.000 0.987 19 N CA 1.644 54.687 53.050 -0.012 0.000 0.782 19 N CB -1.045 37.439 38.487 -0.006 0.000 0.903 19 N HN 0.930 nan 8.380 nan 0.000 0.547 20 G N -1.500 107.289 108.800 -0.018 0.000 2.189 20 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 20 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 20 G C -0.185 174.704 174.900 -0.019 0.000 0.975 20 G CA 0.916 46.005 45.100 -0.018 0.000 0.644 20 G HN 0.596 nan 8.290 nan 0.000 0.537 21 E N 0.201 120.390 120.200 -0.018 0.000 2.336 21 E HA 0.497 4.848 4.350 0.001 0.000 0.267 21 E C -2.811 173.774 176.600 -0.025 0.000 0.906 21 E CA -1.947 54.447 56.400 -0.010 0.000 0.781 21 E CB 2.361 32.067 29.700 0.010 0.000 1.261 21 E HN 0.093 nan 8.360 nan 0.000 0.436 22 P HA 0.208 nan 4.420 nan 0.000 0.279 22 P C -0.481 176.800 177.300 -0.031 0.000 1.239 22 P CA -0.341 62.705 63.100 -0.091 0.000 0.789 22 P CB 0.808 32.426 31.700 -0.137 0.000 0.933 23 V N 4.243 124.084 119.914 -0.122 0.000 2.540 23 V HA 0.386 4.507 4.120 0.001 0.000 0.302 23 V C -0.237 175.760 176.094 -0.162 0.000 1.035 23 V CA -0.452 61.834 62.300 -0.024 0.000 0.873 23 V CB 1.110 32.923 31.823 -0.018 0.000 0.992 23 V HN 0.352 nan 8.190 nan 0.000 0.428 24 F N 5.077 124.951 119.950 -0.127 0.000 2.420 24 F HA 0.682 5.209 4.527 0.000 0.000 0.342 24 F C 0.115 175.670 175.800 -0.409 0.000 1.113 24 F CA -0.475 57.355 58.000 -0.283 0.000 1.059 24 F CB 1.440 40.279 39.000 -0.268 0.000 1.128 24 F HN 0.222 nan 8.300 nan 0.000 0.475 25 I N 3.544 123.911 120.570 -0.339 0.000 2.534 25 I HA 0.256 4.427 4.170 0.001 0.000 0.288 25 I C -1.317 174.602 176.117 -0.331 0.000 1.077 25 I CA -0.747 60.374 61.300 -0.297 0.000 1.051 25 I CB 1.639 39.582 38.000 -0.096 0.000 1.234 25 I HN 0.404 nan 8.210 nan 0.000 0.425 26 Y N 3.971 124.364 120.300 0.154 0.000 2.326 26 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 26 Y C 0.821 176.805 175.900 0.139 0.000 1.023 26 Y CA -0.796 57.411 58.100 0.178 0.000 1.143 26 Y CB 1.296 39.891 38.460 0.225 0.000 1.183 26 Y HN 0.473 nan 8.280 nan 0.000 0.485 27 T N -0.929 113.777 114.554 0.252 0.000 2.912 27 T HA 0.571 4.922 4.350 0.001 0.000 0.288 27 T C -0.512 174.295 174.700 0.177 0.000 1.030 27 T CA -1.081 61.123 62.100 0.174 0.000 1.020 27 T CB 1.755 70.687 68.868 0.106 0.000 1.056 27 T HN 0.551 nan 8.240 nan 0.000 0.480 28 D N 1.026 121.507 120.400 0.136 0.000 2.511 28 D HA 0.530 5.170 4.640 0.001 0.000 0.276 28 D C 1.435 177.794 176.300 0.100 0.000 1.220 28 D CA -0.613 53.462 54.000 0.126 0.000 1.077 28 D CB 0.146 41.008 40.800 0.104 0.000 1.126 28 D HN 0.618 nan 8.370 nan 0.000 0.583 29 A N -0.683 122.197 122.820 0.099 0.000 2.168 29 A HA -0.085 4.235 4.320 0.001 0.000 0.215 29 A C 1.379 178.983 177.584 0.033 0.000 1.152 29 A CA 0.470 52.542 52.037 0.059 0.000 0.716 29 A CB -0.736 18.313 19.000 0.082 0.000 0.794 29 A HN 0.487 nan 8.150 nan 0.000 0.465 30 N N -0.462 118.265 118.700 0.044 0.000 2.398 30 N HA 0.100 4.840 4.740 0.001 0.000 0.188 30 N C 1.182 176.710 175.510 0.030 0.000 1.122 30 N CA 0.947 54.016 53.050 0.031 0.000 0.866 30 N CB 0.348 38.856 38.487 0.034 0.000 0.970 30 N HN 0.580 nan 8.380 nan 0.000 0.462 31 G N 0.929 109.751 108.800 0.037 0.000 2.155 31 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 31 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 31 G C -0.004 174.921 174.900 0.042 0.000 0.983 31 G CA 0.155 45.276 45.100 0.035 0.000 0.676 31 G HN 0.402 nan 8.290 nan 0.000 0.528 32 Q N -0.481 119.349 119.800 0.051 0.000 2.230 32 Q HA 0.599 4.940 4.340 0.001 0.000 0.248 32 Q C 0.602 176.646 176.000 0.072 0.000 0.915 32 Q CA -0.789 55.045 55.803 0.053 0.000 0.900 32 Q CB 2.251 31.018 28.738 0.047 0.000 1.229 32 Q HN 0.166 nan 8.270 nan 0.000 0.439 33 V N 1.621 121.577 119.914 0.069 0.000 2.740 33 V HA 0.092 4.212 4.120 0.001 0.000 0.303 33 V C 0.050 176.207 176.094 0.105 0.000 1.054 33 V CA -0.315 62.040 62.300 0.091 0.000 1.106 33 V CB 0.303 32.170 31.823 0.074 0.000 0.957 33 V HN 1.002 nan 8.190 nan 0.000 0.486 34 C N 4.533 123.921 119.300 0.147 0.000 2.522 34 C HA 0.819 5.279 4.460 0.001 0.000 0.344 34 C C -0.761 174.327 174.990 0.164 0.000 1.104 34 C CA -0.858 58.242 59.018 0.137 0.000 1.317 34 C CB 0.310 28.132 27.740 0.136 0.000 1.896 34 C HN 1.001 nan 8.230 nan 0.000 0.443 35 Q N 3.531 123.399 119.800 0.114 0.000 2.397 35 Q HA 0.879 5.219 4.340 0.001 0.000 0.275 35 Q C -0.082 175.940 176.000 0.037 0.000 1.090 35 Q CA -0.073 55.787 55.803 0.095 0.000 0.809 35 Q CB 2.103 30.912 28.738 0.117 0.000 1.362 35 Q HN 2.455 nan 8.270 nan 0.000 0.431 36 G N 0.175 108.971 108.800 -0.006 0.000 2.555 36 G HA2 0.301 4.261 3.960 0.001 0.000 0.686 36 G HA3 0.301 4.261 3.960 0.001 0.000 0.686 36 G C -0.600 174.276 174.900 -0.041 0.000 1.275 36 G CA -0.557 44.528 45.100 -0.025 0.000 0.871 36 G HN 1.208 nan 8.290 nan 0.000 0.603 37 A N -0.465 122.329 122.820 -0.043 0.000 2.520 37 A HA 0.534 4.854 4.320 0.001 0.000 0.235 37 A C 0.692 178.267 177.584 -0.016 0.000 1.065 37 A CA 0.732 52.742 52.037 -0.045 0.000 0.764 37 A CB -0.061 18.918 19.000 -0.035 0.000 1.002 37 A HN 1.298 nan 8.150 nan 0.000 0.502 38 I N 1.289 121.856 120.570 -0.004 0.000 2.359 38 I HA 0.274 4.444 4.170 0.001 0.000 0.294 38 I C 0.203 176.333 176.117 0.021 0.000 0.987 38 I CA -0.030 61.284 61.300 0.022 0.000 1.225 38 I CB 1.908 39.941 38.000 0.056 0.000 1.366 38 I HN 0.557 nan 8.210 nan 0.000 0.466 39 T N 5.605 120.168 114.554 0.015 0.000 2.767 39 T HA 0.431 4.782 4.350 0.001 0.000 0.284 39 T C -0.173 174.532 174.700 0.009 0.000 0.973 39 T CA -0.470 61.637 62.100 0.012 0.000 0.996 39 T CB 1.410 70.283 68.868 0.007 0.000 0.927 39 T HN 0.179 nan 8.240 nan 0.000 0.456 40 V N 3.980 123.900 119.914 0.010 0.000 2.398 40 V HA 0.280 4.400 4.120 0.001 0.000 0.286 40 V C 0.955 177.049 176.094 0.000 0.000 1.026 40 V CA -0.325 61.977 62.300 0.003 0.000 0.868 40 V CB 1.488 33.315 31.823 0.008 0.000 0.982 40 V HN 1.019 nan 8.190 nan 0.000 0.443 41 T N 3.109 117.661 114.554 -0.004 0.000 2.988 41 T HA 0.081 4.431 4.350 0.001 0.000 0.240 41 T C 0.638 175.334 174.700 -0.007 0.000 1.014 41 T CA 0.433 62.530 62.100 -0.004 0.000 1.155 41 T CB 0.136 69.001 68.868 -0.004 0.000 0.872 41 T HN 0.794 nan 8.240 nan 0.000 0.440 42 Q N 0.545 120.339 119.800 -0.011 0.000 2.385 42 Q HA 0.788 5.128 4.340 0.001 0.000 0.262 42 Q C -0.729 175.260 176.000 -0.018 0.000 1.050 42 Q CA -1.135 54.659 55.803 -0.014 0.000 0.903 42 Q CB 1.476 30.205 28.738 -0.015 0.000 1.325 42 Q HN 0.217 nan 8.270 nan 0.000 0.485 43 A N -0.343 122.465 122.820 -0.020 0.000 2.425 43 A HA 0.642 4.962 4.320 0.001 0.000 0.242 43 A C 0.379 177.943 177.584 -0.033 0.000 1.077 43 A CA 0.818 52.840 52.037 -0.025 0.000 0.781 43 A CB -0.100 18.886 19.000 -0.023 0.000 1.020 43 A HN 0.963 nan 8.150 nan 0.000 0.494 44 G N -0.666 108.108 108.800 -0.042 0.000 2.323 44 G HA2 0.577 4.537 3.960 0.001 0.000 0.291 44 G HA3 0.577 4.537 3.960 0.001 0.000 0.291 44 G C -0.596 174.259 174.900 -0.076 0.000 1.278 44 G CA 0.146 45.210 45.100 -0.059 0.000 0.860 44 G HN 1.661 nan 8.290 nan 0.000 0.504 45 T N -1.857 112.630 114.554 -0.112 0.000 2.908 45 T HA 0.794 5.144 4.350 0.001 0.000 0.290 45 T C -0.694 173.884 174.700 -0.204 0.000 1.034 45 T CA -0.681 61.334 62.100 -0.143 0.000 1.010 45 T CB 2.109 70.883 68.868 -0.157 0.000 1.068 45 T HN 0.691 nan 8.240 nan 0.000 0.481 46 I N 1.613 122.055 120.570 -0.213 0.000 2.468 46 I HA 0.361 4.532 4.170 0.001 0.000 0.285 46 I C -0.438 175.451 176.117 -0.379 0.000 1.039 46 I CA -0.621 60.489 61.300 -0.316 0.000 1.074 46 I CB 2.419 40.281 38.000 -0.230 0.000 1.228 46 I HN 0.715 nan 8.210 nan 0.000 0.436 47 T N 5.399 119.669 114.554 -0.472 0.000 2.758 47 T HA 0.506 4.856 4.350 0.001 0.000 0.285 47 T C -0.928 173.615 174.700 -0.261 0.000 0.981 47 T CA -0.381 61.552 62.100 -0.278 0.000 0.965 47 T CB 0.381 69.117 68.868 -0.221 0.000 0.927 47 T HN 0.139 nan 8.240 nan 0.000 0.448 48 Y N 2.418 122.772 120.300 0.089 0.000 2.335 48 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 48 Y C -0.193 175.818 175.900 0.185 0.000 0.977 48 Y CA -1.352 56.827 58.100 0.132 0.000 1.114 48 Y CB 1.216 39.700 38.460 0.040 0.000 1.182 48 Y HN 0.414 nan 8.280 nan 0.000 0.463 49 L N 5.123 126.577 121.223 0.384 0.000 2.287 49 L HA 0.503 4.843 4.340 0.001 0.000 0.287 49 L C -1.199 175.844 176.870 0.289 0.000 1.022 49 L CA -0.904 54.130 54.840 0.323 0.000 0.814 49 L CB 0.906 43.090 42.059 0.208 0.000 1.217 49 L HN 0.610 nan 8.230 nan 0.000 0.420 50 L N 5.564 126.938 121.223 0.253 0.000 2.433 50 L HA 0.304 4.644 4.340 0.001 0.000 0.275 50 L C -0.240 176.594 176.870 -0.060 0.000 1.128 50 L CA 0.518 55.324 54.840 -0.056 0.000 0.875 50 L CB 0.000 41.788 42.059 -0.453 0.000 1.171 50 L HN 0.780 nan 8.230 nan 0.000 0.463 51 N N 3.295 121.953 118.700 -0.069 0.000 2.699 51 N HA 0.118 4.858 4.740 0.001 0.000 0.232 51 N C -1.172 174.255 175.510 -0.138 0.000 1.027 51 N CA -0.495 52.507 53.050 -0.081 0.000 0.920 51 N CB 0.289 38.748 38.487 -0.046 0.000 1.148 51 N HN 0.520 nan 8.380 nan 0.000 0.509 52 D N 1.650 121.956 120.400 -0.156 0.000 2.336 52 D HA 0.127 4.768 4.640 0.001 0.000 0.249 52 D C -0.101 176.118 176.300 -0.136 0.000 1.213 52 D CA 0.144 54.036 54.000 -0.179 0.000 0.870 52 D CB 0.780 41.471 40.800 -0.181 0.000 1.076 52 D HN 0.343 nan 8.370 nan 0.000 0.483 53 Q N 2.321 122.035 119.800 -0.143 0.000 2.175 53 Q HA 0.072 4.412 4.340 0.001 0.000 0.225 53 Q C 1.106 177.040 176.000 -0.110 0.000 0.837 53 Q CA 0.105 55.842 55.803 -0.111 0.000 1.032 53 Q CB 0.711 29.389 28.738 -0.100 0.000 1.137 53 Q HN 0.646 nan 8.270 nan 0.000 0.483 54 T N -3.282 111.197 114.554 -0.125 0.000 3.065 54 T HA 0.080 4.431 4.350 0.001 0.000 0.252 54 T C 0.992 175.642 174.700 -0.084 0.000 1.099 54 T CA -0.163 61.869 62.100 -0.114 0.000 1.063 54 T CB 0.170 68.955 68.868 -0.140 0.000 0.948 54 T HN 0.130 nan 8.240 nan 0.000 0.506 55 L N -0.055 121.122 121.223 -0.077 0.000 4.232 55 L HA -0.141 4.199 4.340 0.001 0.000 0.415 55 L C 0.832 177.669 176.870 -0.056 0.000 1.168 55 L CA 0.900 55.705 54.840 -0.059 0.000 0.966 55 L CB -1.212 40.819 42.059 -0.048 0.000 2.052 55 L HN 0.309 nan 8.230 nan 0.000 0.887 56 K N -0.548 119.812 120.400 -0.067 0.000 2.438 56 K HA 0.460 4.780 4.320 0.001 0.000 0.205 56 K C 1.316 177.882 176.600 -0.057 0.000 1.033 56 K CA 0.544 56.796 56.287 -0.058 0.000 1.089 56 K CB 0.832 33.295 32.500 -0.063 0.000 0.857 56 K HN 0.382 nan 8.250 nan 0.000 0.522 57 G N 2.571 111.333 108.800 -0.064 0.000 2.323 57 G HA2 -0.266 3.694 3.960 0.001 0.000 0.292 57 G HA3 -0.266 3.694 3.960 0.001 0.000 0.292 57 G C 0.109 174.968 174.900 -0.069 0.000 1.040 57 G CA 0.040 45.105 45.100 -0.059 0.000 0.942 57 G HN 0.247 nan 8.290 nan 0.000 0.506 58 L N -0.629 120.533 121.223 -0.102 0.000 2.499 58 L HA 0.324 4.664 4.340 0.001 0.000 0.273 58 L C 0.857 177.635 176.870 -0.154 0.000 1.195 58 L CA 0.604 55.367 54.840 -0.128 0.000 0.882 58 L CB 0.488 42.433 42.059 -0.189 0.000 1.133 58 L HN 0.173 nan 8.230 nan 0.000 0.483 59 K N 3.351 123.679 120.400 -0.120 0.000 2.482 59 K HA 0.430 4.750 4.320 0.001 0.000 0.251 59 K C -1.078 175.493 176.600 -0.049 0.000 0.936 59 K CA -0.886 55.339 56.287 -0.104 0.000 0.791 59 K CB 2.094 34.586 32.500 -0.012 0.000 1.213 59 K HN 0.086 nan 8.250 nan 0.000 0.428 60 F N 1.821 121.800 119.950 0.049 0.000 2.608 60 F HA -0.086 4.441 4.527 0.000 0.000 0.380 60 F C 1.633 177.478 175.800 0.076 0.000 1.083 60 F CA -0.077 57.969 58.000 0.077 0.000 1.266 60 F CB 0.335 39.385 39.000 0.083 0.000 1.076 60 F HN 0.361 nan 8.300 nan 0.000 0.574 61 V N 0.204 120.292 119.914 0.291 0.000 3.635 61 V HA 0.756 4.876 4.120 0.001 0.000 0.266 61 V C 0.718 176.907 176.094 0.158 0.000 1.316 61 V CA 0.695 63.103 62.300 0.182 0.000 1.060 61 V CB 0.114 32.019 31.823 0.136 0.000 0.820 61 V HN 0.949 nan 8.190 nan 0.000 0.447 62 G N -0.536 108.375 108.800 0.185 0.000 2.321 62 G HA2 0.505 4.465 3.960 0.001 0.000 0.296 62 G HA3 0.505 4.465 3.960 0.001 0.000 0.296 62 G C -1.924 173.039 174.900 0.105 0.000 1.287 62 G CA 0.078 45.249 45.100 0.119 0.000 0.846 62 G HN 0.462 nan 8.290 nan 0.000 0.508 63 V N -0.019 119.917 119.914 0.036 0.000 2.588 63 V HA 0.817 4.937 4.120 0.001 0.000 0.304 63 V C 0.604 176.697 176.094 -0.002 0.000 1.042 63 V CA 0.023 62.270 62.300 -0.088 0.000 0.877 63 V CB 1.618 33.262 31.823 -0.297 0.000 0.996 63 V HN 1.396 nan 8.190 nan 0.000 0.425 64 G N 3.014 111.739 108.800 -0.125 0.000 2.416 64 G HA2 0.746 4.706 3.960 0.001 0.000 0.324 64 G HA3 0.746 4.706 3.960 0.001 0.000 0.324 64 G C -1.356 173.421 174.900 -0.206 0.000 1.194 64 G CA -0.354 44.728 45.100 -0.031 0.000 0.922 64 G HN 0.430 nan 8.290 nan 0.000 0.467 65 F N 1.655 121.556 119.950 -0.081 0.000 2.520 65 F HA 0.279 4.807 4.527 0.002 0.000 0.322 65 F C 1.132 176.864 175.800 -0.115 0.000 1.103 65 F CA -0.963 56.985 58.000 -0.086 0.000 0.926 65 F CB 2.541 41.466 39.000 -0.126 0.000 1.154 65 F HN 0.250 nan 8.300 nan 0.000 0.453 66 V N 0.668 120.615 119.914 0.054 0.000 2.515 66 V HA -0.159 3.961 4.120 0.001 0.000 0.250 66 V C 1.216 177.297 176.094 -0.021 0.000 1.058 66 V CA 2.007 64.309 62.300 0.003 0.000 1.064 66 V CB -0.679 31.136 31.823 -0.013 0.000 0.675 66 V HN 0.875 nan 8.190 nan 0.000 0.461 67 T N -2.290 112.265 114.554 0.002 0.000 3.444 67 T HA 0.304 4.654 4.350 0.001 0.000 0.265 67 T C -1.440 173.149 174.700 -0.186 0.000 1.537 67 T CA -1.287 60.773 62.100 -0.067 0.000 1.530 67 T CB 1.019 69.885 68.868 -0.002 0.000 0.958 67 T HN 0.307 nan 8.240 nan 0.000 0.684 68 P HA 0.055 nan 4.420 nan 0.000 0.233 68 P C 0.204 177.064 177.300 -0.733 0.000 1.167 68 P CA 0.317 63.000 63.100 -0.695 0.000 0.770 68 P CB -0.210 30.993 31.700 -0.829 0.000 0.837 69 F N 0.775 120.676 119.950 -0.082 0.000 2.668 69 F HA 0.134 4.661 4.527 0.000 0.000 0.297 69 F C 1.305 177.067 175.800 -0.062 0.000 1.124 69 F CA -0.813 57.141 58.000 -0.076 0.000 1.353 69 F CB -0.949 38.022 39.000 -0.049 0.000 0.992 69 F HN -0.080 nan 8.300 nan 0.000 0.524 70 D N -0.566 119.833 120.400 -0.001 0.000 2.371 70 D HA 0.031 4.672 4.640 0.001 0.000 0.221 70 D C 1.984 178.283 176.300 -0.000 0.000 0.986 70 D CA 0.869 54.875 54.000 0.010 0.000 0.899 70 D CB -0.415 40.387 40.800 0.004 0.000 0.902 70 D HN 0.292 nan 8.370 nan 0.000 0.530 71 G N 0.099 108.886 108.800 -0.022 0.000 2.179 71 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 71 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 71 G C 0.706 175.586 174.900 -0.034 0.000 1.010 71 G CA 0.582 45.666 45.100 -0.025 0.000 0.736 71 G HN 0.323 nan 8.290 nan 0.000 0.513 72 I N 0.142 120.685 120.570 -0.044 0.000 2.641 72 I HA 0.244 4.415 4.170 0.001 0.000 0.232 72 I C 1.742 177.834 176.117 -0.042 0.000 1.060 72 I CA -0.008 61.281 61.300 -0.019 0.000 1.417 72 I CB -1.120 36.894 38.000 0.025 0.000 1.227 72 I HN 0.037 nan 8.210 nan 0.000 0.434 73 I N 2.626 123.150 120.570 -0.078 0.000 2.529 73 I HA 0.012 4.182 4.170 0.001 0.000 0.284 73 I C 1.062 177.068 176.117 -0.185 0.000 1.082 73 I CA 0.423 61.651 61.300 -0.120 0.000 1.406 73 I CB 0.451 38.377 38.000 -0.122 0.000 1.405 73 I HN 0.303 nan 8.210 nan 0.000 0.548 74 D N 4.267 124.591 120.400 -0.126 0.000 2.388 74 D HA 0.284 4.925 4.640 0.001 0.000 0.208 74 D C 0.435 176.671 176.300 -0.108 0.000 1.035 74 D CA 0.528 54.464 54.000 -0.107 0.000 0.875 74 D CB 1.171 41.933 40.800 -0.064 0.000 0.984 74 D HN 0.598 nan 8.370 nan 0.000 0.508 75 A N 0.230 122.984 122.820 -0.109 0.000 2.604 75 A HA 0.560 4.880 4.320 0.001 0.000 0.295 75 A C -1.353 176.183 177.584 -0.080 0.000 1.067 75 A CA -0.543 51.442 52.037 -0.086 0.000 0.683 75 A CB 1.625 20.594 19.000 -0.052 0.000 1.281 75 A HN -0.112 nan 8.150 nan 0.000 0.407 76 V N 1.372 121.251 119.914 -0.058 0.000 2.555 76 V HA 0.809 4.929 4.120 0.001 0.000 0.302 76 V C 0.241 176.326 176.094 -0.015 0.000 1.038 76 V CA 0.064 62.344 62.300 -0.035 0.000 0.887 76 V CB 1.918 33.732 31.823 -0.015 0.000 0.991 76 V HN 1.273 nan 8.190 nan 0.000 0.434 77 T N 2.501 117.050 114.554 -0.009 0.000 2.893 77 T HA 0.853 5.203 4.350 0.001 0.000 0.291 77 T C -0.911 173.803 174.700 0.022 0.000 1.028 77 T CA -0.613 61.491 62.100 0.007 0.000 0.995 77 T CB 1.688 70.559 68.868 0.005 0.000 1.051 77 T HN 0.406 nan 8.240 nan 0.000 0.470 78 I N 2.098 122.692 120.570 0.040 0.000 2.647 78 I HA 0.459 4.629 4.170 0.001 0.000 0.295 78 I C 0.457 176.619 176.117 0.075 0.000 1.078 78 I CA -1.180 60.160 61.300 0.067 0.000 1.048 78 I CB 2.540 40.590 38.000 0.083 0.000 1.239 78 I HN 0.910 nan 8.210 nan 0.000 0.421 79 S N 2.177 117.937 115.700 0.099 0.000 2.603 79 S HA 0.127 4.598 4.470 0.001 0.000 0.268 79 S C 1.156 175.806 174.600 0.084 0.000 1.317 79 S CA -0.023 58.230 58.200 0.089 0.000 1.012 79 S CB 1.562 64.823 63.200 0.101 0.000 0.926 79 S HN 0.812 nan 8.310 nan 0.000 0.539 80 S N 0.292 116.030 115.700 0.064 0.000 2.474 80 S HA -0.127 4.343 4.470 0.001 0.000 0.235 80 S C 0.858 175.491 174.600 0.055 0.000 0.997 80 S CA 0.876 59.109 58.200 0.054 0.000 0.949 80 S CB -0.753 62.472 63.200 0.041 0.000 0.766 80 S HN 0.902 nan 8.310 nan 0.000 0.517 81 D N -0.006 120.430 120.400 0.059 0.000 2.342 81 D HA 0.278 4.918 4.640 0.001 0.000 0.221 81 D C 1.375 177.711 176.300 0.059 0.000 1.101 81 D CA 0.369 54.398 54.000 0.049 0.000 0.837 81 D CB -0.716 40.106 40.800 0.037 0.000 0.938 81 D HN 0.483 nan 8.370 nan 0.000 0.508 82 G N 0.688 109.546 108.800 0.097 0.000 2.186 82 G HA2 -0.360 3.600 3.960 0.001 0.000 0.266 82 G HA3 -0.360 3.600 3.960 0.001 0.000 0.266 82 G C 1.021 176.014 174.900 0.156 0.000 0.982 82 G CA 0.822 46.005 45.100 0.139 0.000 0.670 82 G HN 0.294 nan 8.290 nan 0.000 0.533 83 M N -1.385 118.300 119.600 0.141 0.000 2.476 83 M HA 0.361 4.842 4.480 0.001 0.000 0.262 83 M C 0.592 177.087 176.300 0.324 0.000 1.111 83 M CA 0.919 56.298 55.300 0.131 0.000 1.127 83 M CB -0.268 32.376 32.600 0.074 0.000 1.376 83 M HN 0.195 nan 8.290 nan 0.000 0.465 84 L N 0.029 121.453 121.223 0.335 0.000 2.385 84 L HA 0.543 4.883 4.340 0.001 0.000 0.273 84 L C -0.381 176.607 176.870 0.197 0.000 0.990 84 L CA -0.707 54.310 54.840 0.295 0.000 0.821 84 L CB 1.835 44.004 42.059 0.183 0.000 1.279 84 L HN -0.111 nan 8.230 nan 0.000 0.412 85 V N -0.090 119.829 119.914 0.010 0.000 2.735 85 V HA 0.741 4.861 4.120 0.001 0.000 0.310 85 V C -0.746 175.364 176.094 0.027 0.000 1.061 85 V CA -0.681 61.574 62.300 -0.075 0.000 0.913 85 V CB 1.781 33.409 31.823 -0.324 0.000 1.005 85 V HN 0.781 nan 8.190 nan 0.000 0.428 86 Q N 3.216 123.025 119.800 0.016 0.000 2.353 86 Q HA 0.673 5.013 4.340 0.001 0.000 0.268 86 Q C -1.447 174.544 176.000 -0.014 0.000 1.045 86 Q CA -0.746 55.057 55.803 -0.001 0.000 0.811 86 Q CB 3.137 31.858 28.738 -0.029 0.000 1.305 86 Q HN 0.742 nan 8.270 nan 0.000 0.447 87 L N 2.320 123.529 121.223 -0.022 0.000 2.275 87 L HA 0.532 4.872 4.340 0.001 0.000 0.288 87 L C -0.583 176.253 176.870 -0.057 0.000 1.046 87 L CA -0.945 53.869 54.840 -0.042 0.000 0.805 87 L CB 1.289 43.326 42.059 -0.038 0.000 1.193 87 L HN 0.298 nan 8.230 nan 0.000 0.426 88 V N 1.446 121.326 119.914 -0.057 0.000 2.459 88 V HA 0.337 4.457 4.120 0.001 0.000 0.295 88 V C -0.623 175.439 176.094 -0.053 0.000 1.029 88 V CA -0.593 61.674 62.300 -0.056 0.000 0.874 88 V CB 2.000 33.792 31.823 -0.051 0.000 0.985 88 V HN 0.599 nan 8.190 nan 0.000 0.438 89 D N 3.330 123.703 120.400 -0.046 0.000 2.381 89 D HA 0.454 5.094 4.640 0.001 0.000 0.235 89 D C 0.411 176.690 176.300 -0.035 0.000 1.068 89 D CA -0.261 53.716 54.000 -0.038 0.000 0.832 89 D CB 1.834 42.618 40.800 -0.027 0.000 1.101 89 D HN 0.407 nan 8.370 nan 0.000 0.515 90 L N 2.414 123.616 121.223 -0.034 0.000 2.477 90 L HA 0.156 4.497 4.340 0.001 0.000 0.220 90 L C 0.535 177.391 176.870 -0.023 0.000 1.106 90 L CA 0.315 55.138 54.840 -0.029 0.000 0.851 90 L CB 0.026 42.067 42.059 -0.029 0.000 0.994 90 L HN 0.468 nan 8.230 nan 0.000 0.462 91 D N -2.001 118.386 120.400 -0.022 0.000 3.096 91 D HA 0.147 4.787 4.640 0.001 0.000 0.277 91 D C 0.288 176.580 176.300 -0.014 0.000 1.256 91 D CA -0.582 53.408 54.000 -0.017 0.000 1.044 91 D CB 0.457 41.247 40.800 -0.017 0.000 1.318 91 D HN -0.231 nan 8.370 nan 0.000 0.622 92 K N -0.865 119.528 120.400 -0.012 0.000 2.355 92 K HA 0.224 4.544 4.320 0.001 0.000 0.198 92 K C -0.119 176.477 176.600 -0.006 0.000 1.039 92 K CA -0.151 56.131 56.287 -0.009 0.000 1.075 92 K CB 0.453 32.948 32.500 -0.008 0.000 0.870 92 K HN 0.283 nan 8.250 nan 0.000 0.540 93 T N 5.299 119.848 114.554 -0.007 0.000 2.829 93 T HA 0.059 4.409 4.350 0.001 0.000 0.293 93 T C -2.056 172.644 174.700 -0.001 0.000 0.970 93 T CA -0.799 61.298 62.100 -0.004 0.000 1.168 93 T CB 0.408 69.273 68.868 -0.005 0.000 0.911 93 T HN 0.118 nan 8.240 nan 0.000 0.535 94 P HA 0.681 nan 4.420 nan 0.000 0.279 94 P C 0.358 177.662 177.300 0.006 0.000 1.276 94 P CA -0.163 62.939 63.100 0.003 0.000 0.801 94 P CB 1.285 32.986 31.700 0.002 0.000 1.127 95 G N -1.375 107.430 108.800 0.009 0.000 2.302 95 G HA2 0.339 4.300 3.960 0.001 0.000 0.276 95 G HA3 0.339 4.300 3.960 0.001 0.000 0.276 95 G C -1.384 173.525 174.900 0.016 0.000 1.316 95 G CA 0.030 45.137 45.100 0.011 0.000 0.988 95 G HN 0.790 nan 8.290 nan 0.000 0.479 96 T N -1.704 112.861 114.554 0.019 0.000 2.916 96 T HA 0.767 5.118 4.350 0.001 0.000 0.305 96 T C -0.623 174.101 174.700 0.039 0.000 1.119 96 T CA 0.827 62.941 62.100 0.024 0.000 1.008 96 T CB 2.084 70.957 68.868 0.007 0.000 1.129 96 T HN 1.508 nan 8.240 nan 0.000 0.480 97 T N 1.463 116.057 114.554 0.066 0.000 2.838 97 T HA 0.779 5.129 4.350 0.001 0.000 0.292 97 T C -1.808 172.927 174.700 0.059 0.000 1.113 97 T CA -0.758 61.406 62.100 0.106 0.000 1.008 97 T CB 1.402 70.405 68.868 0.226 0.000 1.259 97 T HN 0.992 nan 8.240 nan 0.000 0.520 98 K N 1.248 121.665 120.400 0.029 0.000 2.502 98 K HA 0.751 5.072 4.320 0.001 0.000 0.257 98 K C -1.643 174.800 176.600 -0.262 0.000 0.938 98 K CA -0.869 55.315 56.287 -0.172 0.000 0.819 98 K CB 1.927 34.313 32.500 -0.191 0.000 1.333 98 K HN 0.565 nan 8.250 nan 0.000 0.434 99 F N -1.474 118.141 119.950 -0.557 0.000 2.686 99 F HA 0.459 4.987 4.527 0.002 0.000 0.311 99 F C -1.823 173.553 175.800 -0.706 0.000 1.128 99 F CA -0.906 56.573 58.000 -0.868 0.000 0.946 99 F CB 1.736 39.817 39.000 -1.532 0.000 1.336 99 F HN 0.535 nan 8.300 nan 0.000 0.457 100 Q N 1.588 121.180 119.800 -0.347 0.000 2.356 100 Q HA 0.518 4.859 4.340 0.001 0.000 0.270 100 Q C -1.655 174.213 176.000 -0.221 0.000 1.058 100 Q CA -0.911 54.702 55.803 -0.318 0.000 0.802 100 Q CB 2.792 31.404 28.738 -0.211 0.000 1.303 100 Q HN 0.572 nan 8.270 nan 0.000 0.444 101 F N 0.927 120.866 119.950 -0.018 0.000 2.529 101 F HA 0.167 4.693 4.527 -0.000 0.000 0.365 101 F C 0.256 176.106 175.800 0.082 0.000 1.102 101 F CA -0.305 57.727 58.000 0.054 0.000 1.271 101 F CB 0.526 39.646 39.000 0.200 0.000 1.120 101 F HN 0.154 nan 8.300 nan 0.000 0.579 102 V N 5.254 125.358 119.914 0.317 0.000 2.417 102 V HA 0.548 4.668 4.120 0.001 0.000 0.291 102 V C -0.321 175.952 176.094 0.299 0.000 1.024 102 V CA -0.681 61.759 62.300 0.233 0.000 0.861 102 V CB 1.458 33.369 31.823 0.146 0.000 0.985 102 V HN 0.481 nan 8.190 nan 0.000 0.436 103 L N 3.585 124.952 121.223 0.239 0.000 2.350 103 L HA 0.729 5.069 4.340 0.001 0.000 0.260 103 L C 0.322 177.258 176.870 0.111 0.000 1.015 103 L CA -0.215 54.735 54.840 0.183 0.000 0.821 103 L CB 2.467 44.607 42.059 0.135 0.000 1.370 103 L HN 0.749 nan 8.230 nan 0.000 0.416 104 S N 0.320 116.064 115.700 0.072 0.000 2.693 104 S HA 0.839 5.309 4.470 0.001 0.000 0.276 104 S C -0.551 174.058 174.600 0.014 0.000 1.192 104 S CA -0.613 57.614 58.200 0.044 0.000 0.994 104 S CB 1.506 64.730 63.200 0.040 0.000 1.012 104 S HN 0.774 nan 8.310 nan 0.000 0.550 105 N N -2.133 116.572 118.700 0.009 0.000 2.610 105 N HA 0.460 5.201 4.740 0.001 0.000 0.264 105 N C 0.004 175.510 175.510 -0.007 0.000 1.348 105 N CA -0.396 52.648 53.050 -0.010 0.000 0.819 105 N CB 1.182 39.662 38.487 -0.012 0.000 1.521 105 N HN 0.561 nan 8.380 nan 0.000 0.497 106 T N -3.924 110.621 114.554 -0.016 0.000 3.044 106 T HA 0.287 4.638 4.350 0.001 0.000 0.250 106 T C 1.478 176.172 174.700 -0.010 0.000 1.081 106 T CA 0.344 62.437 62.100 -0.011 0.000 1.040 106 T CB -0.205 68.654 68.868 -0.015 0.000 0.962 106 T HN 0.614 nan 8.240 nan 0.000 0.506 107 A N 2.413 125.226 122.820 -0.012 0.000 2.014 107 A HA 0.290 4.611 4.320 0.001 0.000 0.218 107 A C 1.048 178.630 177.584 -0.003 0.000 1.163 107 A CA 0.973 53.004 52.037 -0.009 0.000 0.652 107 A CB -0.441 18.551 19.000 -0.013 0.000 0.808 107 A HN 0.798 nan 8.150 nan 0.000 0.449 108 N N -3.627 115.074 118.700 0.001 0.000 3.308 108 N HA 0.196 4.937 4.740 0.001 0.000 0.276 108 N C -0.301 175.215 175.510 0.010 0.000 1.533 108 N CA 0.207 53.260 53.050 0.005 0.000 0.878 108 N CB -0.021 38.470 38.487 0.006 0.000 1.566 108 N HN -0.064 nan 8.380 nan 0.000 0.546 109 T N -2.282 112.280 114.554 0.013 0.000 3.223 109 T HA 0.417 4.767 4.350 0.001 0.000 0.259 109 T C -0.178 174.535 174.700 0.022 0.000 1.015 109 T CA -0.232 61.878 62.100 0.018 0.000 0.908 109 T CB -0.693 68.185 68.868 0.016 0.000 1.054 109 T HN 0.252 nan 8.240 nan 0.000 0.567 110 L N 1.695 122.932 121.223 0.023 0.000 2.350 110 L HA 0.481 4.822 4.340 0.001 0.000 0.275 110 L C 0.289 177.182 176.870 0.038 0.000 1.099 110 L CA -0.601 54.256 54.840 0.029 0.000 0.808 110 L CB 0.846 42.921 42.059 0.027 0.000 1.149 110 L HN 0.255 nan 8.230 nan 0.000 0.442 111 L N 2.634 123.885 121.223 0.046 0.000 2.418 111 L HA 0.444 4.784 4.340 0.001 0.000 0.265 111 L C -0.436 176.478 176.870 0.074 0.000 1.143 111 L CA -0.737 54.140 54.840 0.062 0.000 0.809 111 L CB 1.030 43.130 42.059 0.068 0.000 1.124 111 L HN 0.236 nan 8.230 nan 0.000 0.456 112 V N 3.436 123.411 119.914 0.101 0.000 2.417 112 V HA 0.417 4.537 4.120 0.001 0.000 0.291 112 V C 0.022 176.216 176.094 0.166 0.000 1.024 112 V CA -0.502 61.880 62.300 0.136 0.000 0.861 112 V CB 1.600 33.518 31.823 0.159 0.000 0.985 112 V HN 0.469 nan 8.190 nan 0.000 0.436 113 L N 3.829 125.129 121.223 0.128 0.000 2.325 113 L HA 0.537 4.878 4.340 0.001 0.000 0.278 113 L C 0.641 177.505 176.870 -0.010 0.000 1.023 113 L CA -0.414 54.468 54.840 0.070 0.000 0.811 113 L CB 2.233 44.302 42.059 0.017 0.000 1.249 113 L HN 0.814 nan 8.230 nan 0.000 0.431 114 S N 2.014 117.566 115.700 -0.247 0.000 2.531 114 S HA 0.215 4.685 4.470 0.001 0.000 0.279 114 S C -1.691 172.717 174.600 -0.320 0.000 1.305 114 S CA -0.963 56.785 58.200 -0.753 0.000 1.058 114 S CB 0.845 63.494 63.200 -0.918 0.000 0.899 114 S HN 0.488 nan 8.310 nan 0.000 0.493 115 P HA 0.075 nan 4.420 nan 0.000 0.220 115 P C -0.485 176.753 177.300 -0.104 0.000 1.152 115 P CA 0.860 63.905 63.100 -0.091 0.000 0.812 115 P CB -0.051 31.641 31.700 -0.013 0.000 0.792 116 D N 1.242 121.571 120.400 -0.118 0.000 2.303 116 D HA 0.299 4.940 4.640 0.001 0.000 0.236 116 D C -2.448 173.711 176.300 -0.236 0.000 1.068 116 D CA -1.804 52.122 54.000 -0.124 0.000 0.830 116 D CB 0.812 41.578 40.800 -0.057 0.000 1.109 116 D HN 0.051 nan 8.370 nan 0.000 0.496 117 P HA 0.023 nan 4.420 nan 0.000 0.267 117 P C 0.055 177.026 177.300 -0.549 0.000 1.209 117 P CA -0.186 62.653 63.100 -0.436 0.000 0.763 117 P CB 0.589 32.089 31.700 -0.333 0.000 0.816 118 Q N 2.529 121.765 119.800 -0.941 0.000 2.300 118 Q HA 0.142 4.482 4.340 0.001 0.000 0.280 118 Q C 0.170 175.687 176.000 -0.805 0.000 1.033 118 Q CA 0.456 55.642 55.803 -1.027 0.000 0.903 118 Q CB 0.484 28.177 28.738 -1.741 0.000 1.195 118 Q HN 0.446 nan 8.270 nan 0.000 0.386 119 I N 3.460 123.777 120.570 -0.422 0.000 2.437 119 I HA 0.367 4.537 4.170 0.001 0.000 0.298 119 I C 0.165 176.218 176.117 -0.107 0.000 0.984 119 I CA -0.371 60.791 61.300 -0.230 0.000 1.214 119 I CB 1.131 39.042 38.000 -0.147 0.000 1.365 119 I HN 0.351 nan 8.210 nan 0.000 0.469 120 I N 5.210 125.778 120.570 -0.003 0.000 2.436 120 I HA 0.364 4.535 4.170 0.001 0.000 0.289 120 I C -0.776 175.366 176.117 0.041 0.000 1.010 120 I CA -0.604 60.733 61.300 0.062 0.000 1.098 120 I CB 1.656 39.750 38.000 0.157 0.000 1.266 120 I HN 0.639 nan 8.210 nan 0.000 0.434 121 N N 5.220 123.935 118.700 0.026 0.000 2.430 121 N HA 0.659 5.399 4.740 0.001 0.000 0.298 121 N C -0.640 174.881 175.510 0.019 0.000 1.130 121 N CA -1.011 52.050 53.050 0.017 0.000 0.894 121 N CB 1.913 40.404 38.487 0.006 0.000 1.209 121 N HN 0.468 nan 8.380 nan 0.000 0.503 122 R N 1.811 122.320 120.500 0.015 0.000 2.680 122 R HA 0.338 4.678 4.340 0.001 0.000 0.278 122 R C -2.863 173.440 176.300 0.006 0.000 1.582 122 R CA -1.439 54.667 56.100 0.010 0.000 1.177 122 R CB 0.784 31.090 30.300 0.010 0.000 1.232 122 R HN 0.378 nan 8.270 nan 0.000 0.528 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.102 63.100 0.002 0.000 0.800 123 P CB 0.000 31.701 31.700 0.002 0.000 0.726