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_A DATA FIRST_RESID 4 DATA SEQUENCE PQGLAQFIKV NVTLENGEPV FIYTDANGQV CQGAITVTQA GTITYLLNDQ DATA SEQUENCE TLKGLKFVGV GFVTPFDGII DAVTISSDGM LVQLVDLDKT PGTTKFQFVL DATA SEQUENCE SNTANTLLVL SPDPQIINRP Q 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 0.000 177.298 177.300 -0.003 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 5 Q N 0.560 120.358 119.800 -0.003 0.000 2.814 5 Q HA 0.832 5.172 4.340 0.000 0.000 0.322 5 Q C -1.107 174.888 176.000 -0.008 0.000 0.861 5 Q CA -0.810 54.990 55.803 -0.004 0.000 0.773 5 Q CB 1.742 30.480 28.738 0.000 0.000 1.423 5 Q HN 0.395 nan 8.270 nan 0.000 0.495 6 G N -0.327 108.466 108.800 -0.011 0.000 3.135 6 G HA2 0.601 4.561 3.960 0.000 0.000 0.278 6 G HA3 0.601 4.561 3.960 0.000 0.000 0.278 6 G C -1.530 173.359 174.900 -0.019 0.000 1.302 6 G CA -0.651 44.439 45.100 -0.017 0.000 0.880 6 G HN 0.201 nan 8.290 nan 0.000 0.574 7 L N 0.590 121.795 121.223 -0.030 0.000 2.322 7 L HA 0.756 5.097 4.340 0.000 0.000 0.279 7 L C 0.474 177.297 176.870 -0.078 0.000 1.036 7 L CA -1.264 53.554 54.840 -0.037 0.000 0.807 7 L CB 1.278 43.318 42.059 -0.032 0.000 1.226 7 L HN 0.685 nan 8.230 nan 0.000 0.433 8 A N 3.737 126.504 122.820 -0.089 0.000 2.328 8 A HA 0.636 4.956 4.320 0.000 0.000 0.318 8 A C -0.311 177.076 177.584 -0.329 0.000 1.347 8 A CA -0.563 51.339 52.037 -0.225 0.000 0.842 8 A CB 0.210 19.129 19.000 -0.135 0.000 1.148 8 A HN 0.728 nan 8.150 nan 0.000 0.499 9 Q N 0.793 120.354 119.800 -0.399 0.000 2.230 9 Q HA 0.635 4.975 4.340 0.000 0.000 0.248 9 Q C -1.562 174.079 176.000 -0.598 0.000 0.915 9 Q CA -0.062 55.548 55.803 -0.322 0.000 0.900 9 Q CB 1.762 30.386 28.738 -0.190 0.000 1.229 9 Q HN 0.650 nan 8.270 nan 0.000 0.439 10 F N 1.692 121.584 119.950 -0.096 0.000 2.507 10 F HA 0.512 5.039 4.527 0.000 0.000 0.328 10 F C -0.442 175.300 175.800 -0.098 0.000 1.136 10 F CA -0.579 57.359 58.000 -0.103 0.000 0.930 10 F CB 1.101 40.076 39.000 -0.041 0.000 1.166 10 F HN 0.309 nan 8.300 nan 0.000 0.436 11 I N 2.689 123.249 120.570 -0.017 0.000 2.646 11 I HA 0.413 4.583 4.170 0.000 0.000 0.299 11 I C -0.659 175.584 176.117 0.210 0.000 1.036 11 I CA -0.866 60.480 61.300 0.077 0.000 1.074 11 I CB 2.358 40.385 38.000 0.044 0.000 1.258 11 I HN 0.415 nan 8.210 nan 0.000 0.430 12 K N 4.001 124.553 120.400 0.253 0.000 2.274 12 K HA 0.608 4.929 4.320 0.000 0.000 0.262 12 K C -1.411 175.367 176.600 0.298 0.000 0.961 12 K CA -0.595 55.840 56.287 0.246 0.000 0.833 12 K CB 1.642 34.231 32.500 0.148 0.000 1.102 12 K HN 0.387 nan 8.250 nan 0.000 0.436 13 V N 5.302 125.388 119.914 0.287 0.000 2.320 13 V HA 0.164 4.284 4.120 0.000 0.000 0.265 13 V C -0.309 175.777 176.094 -0.014 0.000 1.048 13 V CA -0.820 61.609 62.300 0.216 0.000 0.865 13 V CB 0.538 32.488 31.823 0.212 0.000 1.043 13 V HN 0.703 nan 8.190 nan 0.000 0.474 14 N N 4.167 122.804 118.700 -0.104 0.000 2.426 14 N HA 0.400 5.140 4.740 0.000 0.000 0.257 14 N C -0.775 174.548 175.510 -0.311 0.000 1.002 14 N CA -0.221 52.731 53.050 -0.162 0.000 0.942 14 N CB 2.363 40.785 38.487 -0.108 0.000 1.112 14 N HN 0.400 nan 8.380 nan 0.000 0.499 15 V N 1.684 121.371 119.914 -0.378 0.000 2.378 15 V HA 0.411 4.531 4.120 0.000 0.000 0.288 15 V C 0.578 176.465 176.094 -0.344 0.000 1.016 15 V CA -0.739 61.226 62.300 -0.559 0.000 0.840 15 V CB 1.090 32.455 31.823 -0.764 0.000 0.994 15 V HN 0.685 nan 8.190 nan 0.000 0.431 16 T N 2.231 116.615 114.554 -0.282 0.000 2.942 16 T HA 0.698 5.049 4.350 0.000 0.000 0.289 16 T C -0.544 174.062 174.700 -0.156 0.000 1.044 16 T CA -0.812 61.180 62.100 -0.180 0.000 1.023 16 T CB 2.008 70.800 68.868 -0.127 0.000 1.123 16 T HN 0.385 nan 8.240 nan 0.000 0.512 17 L N 2.088 123.246 121.223 -0.108 0.000 2.264 17 L HA 0.398 4.738 4.340 0.000 0.000 0.287 17 L C -0.486 176.351 176.870 -0.055 0.000 1.039 17 L CA -0.456 54.337 54.840 -0.078 0.000 0.829 17 L CB 0.822 42.842 42.059 -0.065 0.000 1.211 17 L HN 0.756 nan 8.230 nan 0.000 0.427 18 E N 5.125 125.300 120.200 -0.043 0.000 2.129 18 E HA 0.219 4.569 4.350 0.000 0.000 0.268 18 E C -0.157 176.432 176.600 -0.018 0.000 0.900 18 E CA -0.451 55.932 56.400 -0.029 0.000 0.755 18 E CB 1.130 30.816 29.700 -0.024 0.000 1.117 18 E HN 0.473 nan 8.360 nan 0.000 0.410 19 N N 2.272 120.962 118.700 -0.017 0.000 2.725 19 N HA -0.218 4.522 4.740 0.000 0.000 0.249 19 N C 0.749 176.253 175.510 -0.010 0.000 1.103 19 N CA 1.130 54.174 53.050 -0.011 0.000 0.707 19 N CB -1.266 37.217 38.487 -0.007 0.000 1.043 19 N HN 0.938 nan 8.380 nan 0.000 0.553 20 G N -1.193 107.598 108.800 -0.015 0.000 2.153 20 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 20 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 20 G C -0.309 174.586 174.900 -0.009 0.000 0.994 20 G CA 0.836 45.927 45.100 -0.014 0.000 0.698 20 G HN 0.494 nan 8.290 nan 0.000 0.521 21 E N -0.146 120.050 120.200 -0.007 0.000 2.317 21 E HA 0.466 4.816 4.350 0.000 0.000 0.270 21 E C -2.812 173.788 176.600 -0.001 0.000 0.885 21 E CA -2.008 54.395 56.400 0.006 0.000 0.760 21 E CB 2.394 32.106 29.700 0.020 0.000 1.227 21 E HN 0.077 nan 8.360 nan 0.000 0.434 22 P HA 0.169 nan 4.420 nan 0.000 0.275 22 P C -0.523 176.790 177.300 0.023 0.000 1.227 22 P CA -0.309 62.766 63.100 -0.041 0.000 0.781 22 P CB 0.652 32.337 31.700 -0.025 0.000 0.906 23 V N 4.064 123.928 119.914 -0.083 0.000 2.588 23 V HA 0.398 4.518 4.120 0.000 0.000 0.304 23 V C -0.440 175.575 176.094 -0.130 0.000 1.042 23 V CA -0.393 61.907 62.300 0.000 0.000 0.877 23 V CB 1.271 33.079 31.823 -0.025 0.000 0.996 23 V HN 0.350 nan 8.190 nan 0.000 0.425 24 F N 4.915 124.768 119.950 -0.161 0.000 2.388 24 F HA 0.603 5.131 4.527 0.001 0.000 0.358 24 F C 0.224 175.747 175.800 -0.463 0.000 1.122 24 F CA -0.408 57.400 58.000 -0.320 0.000 1.056 24 F CB 1.213 40.027 39.000 -0.311 0.000 1.155 24 F HN 0.232 nan 8.300 nan 0.000 0.461 25 I N 4.189 124.559 120.570 -0.332 0.000 2.404 25 I HA 0.279 4.449 4.170 0.000 0.000 0.293 25 I C -1.013 174.879 176.117 -0.375 0.000 0.992 25 I CA -1.032 60.097 61.300 -0.285 0.000 1.149 25 I CB 1.389 39.315 38.000 -0.124 0.000 1.315 25 I HN 0.394 nan 8.210 nan 0.000 0.446 26 Y N 3.487 123.861 120.300 0.124 0.000 2.320 26 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 26 Y C 0.756 176.722 175.900 0.110 0.000 1.055 26 Y CA -0.838 57.349 58.100 0.145 0.000 1.143 26 Y CB 1.636 40.212 38.460 0.194 0.000 1.193 26 Y HN 0.502 nan 8.280 nan 0.000 0.477 27 T N -0.810 113.891 114.554 0.245 0.000 2.900 27 T HA 0.534 4.884 4.350 0.000 0.000 0.295 27 T C -0.677 174.114 174.700 0.152 0.000 1.044 27 T CA -1.107 61.088 62.100 0.158 0.000 0.995 27 T CB 1.923 70.849 68.868 0.097 0.000 1.072 27 T HN 0.516 nan 8.240 nan 0.000 0.473 28 D N 1.504 121.974 120.400 0.116 0.000 2.478 28 D HA 0.505 5.145 4.640 0.000 0.000 0.269 28 D C 1.856 178.207 176.300 0.086 0.000 1.232 28 D CA -0.319 53.743 54.000 0.103 0.000 1.059 28 D CB 0.026 40.876 40.800 0.084 0.000 1.104 28 D HN 0.652 nan 8.370 nan 0.000 0.566 29 A N 0.015 122.887 122.820 0.085 0.000 1.971 29 A HA -0.291 4.029 4.320 0.000 0.000 0.222 29 A C 1.607 179.210 177.584 0.032 0.000 1.182 29 A CA 1.938 54.008 52.037 0.055 0.000 0.649 29 A CB -0.927 18.109 19.000 0.060 0.000 0.818 29 A HN 0.601 nan 8.150 nan 0.000 0.458 30 N N -0.996 117.726 118.700 0.037 0.000 2.398 30 N HA 0.211 4.951 4.740 0.000 0.000 0.188 30 N C 1.117 176.643 175.510 0.027 0.000 1.122 30 N CA 1.030 54.096 53.050 0.027 0.000 0.866 30 N CB 0.183 38.687 38.487 0.027 0.000 0.970 30 N HN 0.742 nan 8.380 nan 0.000 0.462 31 G N 0.541 109.362 108.800 0.036 0.000 2.148 31 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 31 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 31 G C -0.137 174.787 174.900 0.040 0.000 0.981 31 G CA -0.125 44.996 45.100 0.035 0.000 0.670 31 G HN 0.389 nan 8.290 nan 0.000 0.528 32 Q N -0.028 119.801 119.800 0.047 0.000 2.261 32 Q HA 0.511 4.851 4.340 0.000 0.000 0.252 32 Q C 0.513 176.553 176.000 0.068 0.000 0.915 32 Q CA -0.666 55.166 55.803 0.049 0.000 0.915 32 Q CB 2.324 31.089 28.738 0.045 0.000 1.204 32 Q HN 0.163 nan 8.270 nan 0.000 0.421 33 V N 2.846 122.798 119.914 0.063 0.000 2.655 33 V HA 0.015 4.135 4.120 0.000 0.000 0.300 33 V C 0.409 176.560 176.094 0.096 0.000 1.044 33 V CA -0.254 62.095 62.300 0.082 0.000 1.095 33 V CB 0.033 31.892 31.823 0.061 0.000 0.952 33 V HN 0.937 nan 8.190 nan 0.000 0.485 34 C N 4.591 123.973 119.300 0.138 0.000 2.614 34 C HA 0.886 5.346 4.460 0.000 0.000 0.320 34 C C -0.587 174.493 174.990 0.149 0.000 1.200 34 C CA -0.903 58.191 59.018 0.128 0.000 1.700 34 C CB 1.635 29.448 27.740 0.123 0.000 2.275 34 C HN 0.776 nan 8.230 nan 0.000 0.492 35 Q N 0.366 120.228 119.800 0.105 0.000 2.456 35 Q HA 0.657 4.997 4.340 0.000 0.000 0.284 35 Q C 0.216 176.249 176.000 0.054 0.000 1.061 35 Q CA 0.786 56.645 55.803 0.093 0.000 0.799 35 Q CB 2.232 31.015 28.738 0.076 0.000 1.445 35 Q HN 1.819 nan 8.270 nan 0.000 0.411 36 G N 0.821 109.641 108.800 0.033 0.000 2.568 36 G HA2 -0.027 3.933 3.960 0.000 0.000 0.222 36 G HA3 -0.027 3.933 3.960 0.000 0.000 0.222 36 G C -0.792 174.107 174.900 -0.002 0.000 1.321 36 G CA -0.329 44.777 45.100 0.010 0.000 0.893 36 G HN 0.875 nan 8.290 nan 0.000 0.569 37 A N -0.456 122.366 122.820 0.002 0.000 2.327 37 A HA 0.719 5.039 4.320 0.000 0.000 0.283 37 A C 0.558 178.156 177.584 0.023 0.000 1.127 37 A CA -0.250 51.789 52.037 0.003 0.000 0.810 37 A CB 0.284 19.287 19.000 0.005 0.000 1.066 37 A HN 1.004 nan 8.150 nan 0.000 0.492 38 I N 1.581 122.175 120.570 0.040 0.000 2.472 38 I HA 0.205 4.375 4.170 0.000 0.000 0.290 38 I C 0.256 176.399 176.117 0.044 0.000 1.016 38 I CA -0.022 61.308 61.300 0.051 0.000 1.348 38 I CB 1.600 39.651 38.000 0.086 0.000 1.417 38 I HN 0.572 nan 8.210 nan 0.000 0.521 39 T N 5.506 120.077 114.554 0.028 0.000 2.795 39 T HA 0.383 4.733 4.350 0.000 0.000 0.282 39 T C -0.220 174.488 174.700 0.014 0.000 0.980 39 T CA -0.441 61.672 62.100 0.021 0.000 1.012 39 T CB 1.540 70.416 68.868 0.014 0.000 0.936 39 T HN 0.207 nan 8.240 nan 0.000 0.457 40 V N 4.026 123.949 119.914 0.013 0.000 2.334 40 V HA 0.311 4.431 4.120 0.000 0.000 0.281 40 V C 0.699 176.792 176.094 -0.001 0.000 1.016 40 V CA -0.583 61.717 62.300 -0.000 0.000 0.832 40 V CB 1.223 33.045 31.823 -0.001 0.000 0.999 40 V HN 1.079 nan 8.190 nan 0.000 0.439 41 T N 3.909 118.459 114.554 -0.006 0.000 3.129 41 T HA 0.307 4.657 4.350 0.000 0.000 0.267 41 T C 0.078 174.773 174.700 -0.007 0.000 1.018 41 T CA -0.196 61.902 62.100 -0.004 0.000 0.903 41 T CB -0.219 68.648 68.868 -0.002 0.000 1.067 41 T HN 0.875 nan 8.240 nan 0.000 0.549 42 Q N -0.604 119.189 119.800 -0.012 0.000 3.011 42 Q HA 0.568 4.908 4.340 0.000 0.000 0.299 42 Q C -1.655 174.333 176.000 -0.020 0.000 0.891 42 Q CA -1.394 54.401 55.803 -0.014 0.000 0.792 42 Q CB 0.406 29.137 28.738 -0.012 0.000 1.601 42 Q HN 0.045 nan 8.270 nan 0.000 0.462 43 A N 0.225 123.032 122.820 -0.021 0.000 2.561 43 A HA 0.558 4.878 4.320 0.000 0.000 0.251 43 A C 0.478 178.042 177.584 -0.032 0.000 1.062 43 A CA 1.342 53.363 52.037 -0.027 0.000 0.761 43 A CB -0.690 18.295 19.000 -0.024 0.000 0.986 43 A HN 1.098 nan 8.150 nan 0.000 0.510 44 G N 0.523 109.297 108.800 -0.043 0.000 2.561 44 G HA2 0.693 4.653 3.960 0.000 0.000 0.310 44 G HA3 0.693 4.653 3.960 0.000 0.000 0.310 44 G C -0.599 174.254 174.900 -0.078 0.000 1.292 44 G CA 0.233 45.299 45.100 -0.057 0.000 0.811 44 G HN 1.504 nan 8.290 nan 0.000 0.482 45 T N -1.683 112.803 114.554 -0.112 0.000 2.861 45 T HA 0.726 5.076 4.350 0.000 0.000 0.287 45 T C -0.742 173.823 174.700 -0.224 0.000 1.003 45 T CA -0.576 61.434 62.100 -0.150 0.000 0.977 45 T CB 1.519 70.292 68.868 -0.158 0.000 0.996 45 T HN 0.530 nan 8.240 nan 0.000 0.448 46 I N 2.793 123.236 120.570 -0.211 0.000 2.355 46 I HA 0.329 4.499 4.170 0.000 0.000 0.288 46 I C 0.072 175.976 176.117 -0.355 0.000 0.999 46 I CA -0.702 60.410 61.300 -0.313 0.000 1.163 46 I CB 1.900 39.770 38.000 -0.216 0.000 1.316 46 I HN 0.667 nan 8.210 nan 0.000 0.454 47 T N 5.679 119.928 114.554 -0.509 0.000 2.743 47 T HA 0.414 4.764 4.350 0.000 0.000 0.292 47 T C -0.741 173.845 174.700 -0.190 0.000 0.972 47 T CA -0.227 61.701 62.100 -0.288 0.000 0.967 47 T CB 0.166 68.867 68.868 -0.279 0.000 0.926 47 T HN 0.156 nan 8.240 nan 0.000 0.459 48 Y N 2.934 123.283 120.300 0.081 0.000 2.335 48 Y HA 0.519 5.070 4.550 0.000 0.000 0.339 48 Y C -0.023 176.017 175.900 0.234 0.000 0.987 48 Y CA -1.187 57.001 58.100 0.147 0.000 1.140 48 Y CB 0.980 39.500 38.460 0.099 0.000 1.173 48 Y HN 0.409 nan 8.280 nan 0.000 0.486 49 L N 5.225 126.682 121.223 0.389 0.000 2.307 49 L HA 0.528 4.868 4.340 0.000 0.000 0.282 49 L C -1.191 175.875 176.870 0.328 0.000 1.051 49 L CA -0.935 54.108 54.840 0.339 0.000 0.804 49 L CB 1.039 43.227 42.059 0.215 0.000 1.197 49 L HN 0.571 nan 8.230 nan 0.000 0.431 50 L N 4.961 126.330 121.223 0.243 0.000 2.292 50 L HA 0.462 4.802 4.340 0.000 0.000 0.284 50 L C -0.724 176.119 176.870 -0.044 0.000 1.065 50 L CA 0.212 55.039 54.840 -0.021 0.000 0.806 50 L CB 0.741 42.558 42.059 -0.404 0.000 1.175 50 L HN 0.838 nan 8.230 nan 0.000 0.431 51 N N 2.621 121.275 118.700 -0.078 0.000 2.682 51 N HA 0.203 4.943 4.740 0.000 0.000 0.252 51 N C -1.565 173.860 175.510 -0.143 0.000 1.081 51 N CA -0.461 52.540 53.050 -0.081 0.000 0.844 51 N CB 0.460 38.919 38.487 -0.046 0.000 1.167 51 N HN 0.584 nan 8.380 nan 0.000 0.523 52 D N 1.567 121.877 120.400 -0.150 0.000 2.380 52 D HA 0.182 4.822 4.640 0.000 0.000 0.230 52 D C -0.140 176.079 176.300 -0.137 0.000 1.154 52 D CA -0.016 53.877 54.000 -0.177 0.000 0.859 52 D CB 0.864 41.559 40.800 -0.175 0.000 1.045 52 D HN 0.341 nan 8.370 nan 0.000 0.495 53 Q N 2.226 121.938 119.800 -0.147 0.000 2.189 53 Q HA 0.065 4.405 4.340 0.000 0.000 0.221 53 Q C 1.259 177.192 176.000 -0.111 0.000 0.848 53 Q CA 0.117 55.852 55.803 -0.113 0.000 1.007 53 Q CB 0.731 29.405 28.738 -0.106 0.000 1.116 53 Q HN 0.660 nan 8.270 nan 0.000 0.481 54 T N -2.971 111.508 114.554 -0.126 0.000 3.035 54 T HA 0.009 4.359 4.350 0.000 0.000 0.259 54 T C 1.031 175.683 174.700 -0.079 0.000 1.078 54 T CA 0.041 62.075 62.100 -0.111 0.000 1.132 54 T CB 0.259 69.050 68.868 -0.129 0.000 0.900 54 T HN 0.116 nan 8.240 nan 0.000 0.480 55 L N -0.699 120.480 121.223 -0.074 0.000 5.044 55 L HA -0.115 4.225 4.340 0.000 0.000 0.412 55 L C 0.817 177.658 176.870 -0.050 0.000 0.971 55 L CA 0.893 55.700 54.840 -0.056 0.000 1.411 55 L CB -1.681 40.350 42.059 -0.045 0.000 1.884 55 L HN 0.347 nan 8.230 nan 0.000 0.631 56 K N 0.169 120.535 120.400 -0.058 0.000 2.397 56 K HA 0.495 4.815 4.320 0.000 0.000 0.202 56 K C 1.334 177.907 176.600 -0.044 0.000 1.022 56 K CA 0.617 56.877 56.287 -0.045 0.000 1.141 56 K CB 0.191 32.664 32.500 -0.044 0.000 0.857 56 K HN 0.457 nan 8.250 nan 0.000 0.514 57 G N 2.528 111.296 108.800 -0.053 0.000 2.371 57 G HA2 -0.269 3.691 3.960 0.000 0.000 0.299 57 G HA3 -0.269 3.691 3.960 0.000 0.000 0.299 57 G C 0.106 174.971 174.900 -0.057 0.000 1.014 57 G CA 0.062 45.132 45.100 -0.050 0.000 1.097 57 G HN 0.268 nan 8.290 nan 0.000 0.512 58 L N -0.916 120.256 121.223 -0.086 0.000 2.461 58 L HA 0.470 4.810 4.340 0.000 0.000 0.272 58 L C 0.865 177.656 176.870 -0.131 0.000 1.197 58 L CA 0.410 55.188 54.840 -0.103 0.000 0.836 58 L CB 0.636 42.604 42.059 -0.152 0.000 1.105 58 L HN 0.284 nan 8.230 nan 0.000 0.477 59 K N 1.790 122.122 120.400 -0.114 0.000 2.546 59 K HA 0.437 4.757 4.320 0.000 0.000 0.264 59 K C -1.330 175.235 176.600 -0.059 0.000 0.937 59 K CA -0.824 55.389 56.287 -0.123 0.000 0.833 59 K CB 1.969 34.459 32.500 -0.018 0.000 1.378 59 K HN 0.041 nan 8.250 nan 0.000 0.432 60 F N 1.493 121.494 119.950 0.085 0.000 2.572 60 F HA -0.013 4.514 4.527 0.000 0.000 0.370 60 F C 1.563 177.420 175.800 0.095 0.000 1.103 60 F CA -0.282 57.786 58.000 0.113 0.000 1.286 60 F CB 0.570 39.649 39.000 0.133 0.000 1.105 60 F HN 0.351 nan 8.300 nan 0.000 0.583 61 V N -0.007 120.087 119.914 0.301 0.000 3.556 61 V HA 0.788 4.908 4.120 0.000 0.000 0.287 61 V C 0.603 176.793 176.094 0.160 0.000 1.422 61 V CA 0.566 62.980 62.300 0.189 0.000 1.038 61 V CB 0.012 31.914 31.823 0.131 0.000 0.850 61 V HN 1.040 nan 8.190 nan 0.000 0.437 62 G N -0.477 108.433 108.800 0.185 0.000 2.343 62 G HA2 0.426 4.386 3.960 0.000 0.000 0.289 62 G HA3 0.426 4.386 3.960 0.000 0.000 0.289 62 G C -1.771 173.173 174.900 0.073 0.000 1.295 62 G CA 0.052 45.213 45.100 0.102 0.000 0.869 62 G HN 0.542 nan 8.290 nan 0.000 0.522 63 V N 0.373 120.300 119.914 0.022 0.000 2.487 63 V HA 0.785 4.905 4.120 0.000 0.000 0.298 63 V C 0.800 176.899 176.094 0.008 0.000 1.028 63 V CA 0.130 62.388 62.300 -0.070 0.000 0.860 63 V CB 1.489 33.178 31.823 -0.224 0.000 0.991 63 V HN 1.467 nan 8.190 nan 0.000 0.427 64 G N 3.036 111.757 108.800 -0.131 0.000 2.371 64 G HA2 0.737 4.697 3.960 0.000 0.000 0.326 64 G HA3 0.737 4.697 3.960 0.000 0.000 0.326 64 G C -1.417 173.329 174.900 -0.258 0.000 1.127 64 G CA -0.278 44.785 45.100 -0.062 0.000 0.885 64 G HN 0.416 nan 8.290 nan 0.000 0.477 65 F N 1.083 120.976 119.950 -0.095 0.000 2.574 65 F HA 0.264 4.791 4.527 -0.000 0.000 0.313 65 F C 0.836 176.564 175.800 -0.120 0.000 1.130 65 F CA -0.745 57.198 58.000 -0.096 0.000 0.936 65 F CB 2.563 41.478 39.000 -0.142 0.000 1.219 65 F HN 0.261 nan 8.300 nan 0.000 0.445 66 V N 0.841 120.784 119.914 0.050 0.000 2.667 66 V HA -0.107 4.013 4.120 0.000 0.000 0.252 66 V C 1.156 177.241 176.094 -0.014 0.000 1.065 66 V CA 2.012 64.313 62.300 0.000 0.000 1.083 66 V CB -0.320 31.493 31.823 -0.017 0.000 0.692 66 V HN 0.832 nan 8.190 nan 0.000 0.468 67 T N -2.134 112.432 114.554 0.020 0.000 3.427 67 T HA 0.306 4.656 4.350 0.000 0.000 0.306 67 T C -1.476 173.138 174.700 -0.144 0.000 1.733 67 T CA -1.388 60.685 62.100 -0.045 0.000 1.599 67 T CB 1.143 70.017 68.868 0.010 0.000 0.964 67 T HN 0.259 nan 8.240 nan 0.000 0.701 68 P HA 0.079 nan 4.420 nan 0.000 0.234 68 P C 0.017 176.952 177.300 -0.608 0.000 1.167 68 P CA 0.252 62.984 63.100 -0.612 0.000 0.763 68 P CB -0.206 31.033 31.700 -0.768 0.000 0.835 69 F N 0.556 120.450 119.950 -0.094 0.000 2.708 69 F HA 0.148 4.675 4.527 -0.000 0.000 0.300 69 F C 1.231 176.989 175.800 -0.070 0.000 1.118 69 F CA -0.936 57.012 58.000 -0.087 0.000 1.307 69 F CB -0.570 38.397 39.000 -0.055 0.000 0.986 69 F HN -0.102 nan 8.300 nan 0.000 0.522 70 D N -1.003 119.412 120.400 0.026 0.000 2.347 70 D HA 0.137 4.777 4.640 0.000 0.000 0.213 70 D C 2.040 178.341 176.300 0.001 0.000 0.985 70 D CA 1.008 55.020 54.000 0.020 0.000 0.879 70 D CB -0.083 40.725 40.800 0.012 0.000 0.919 70 D HN 0.317 nan 8.370 nan 0.000 0.526 71 G N -0.007 108.777 108.800 -0.026 0.000 2.175 71 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 71 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 71 G C 0.865 175.737 174.900 -0.047 0.000 0.982 71 G CA 0.366 45.447 45.100 -0.031 0.000 0.641 71 G HN 0.289 nan 8.290 nan 0.000 0.527 72 I N 0.992 121.529 120.570 -0.055 0.000 2.201 72 I HA 0.161 4.331 4.170 0.000 0.000 0.233 72 I C 1.650 177.723 176.117 -0.074 0.000 1.067 72 I CA 0.757 62.035 61.300 -0.038 0.000 1.354 72 I CB -1.019 36.987 38.000 0.010 0.000 1.108 72 I HN 0.046 nan 8.210 nan 0.000 0.411 73 I N 2.653 123.142 120.570 -0.136 0.000 2.416 73 I HA 0.039 4.209 4.170 0.000 0.000 0.288 73 I C 0.907 176.876 176.117 -0.245 0.000 1.051 73 I CA 0.273 61.453 61.300 -0.200 0.000 1.375 73 I CB 0.705 38.553 38.000 -0.253 0.000 1.407 73 I HN 0.250 nan 8.210 nan 0.000 0.516 74 D N 4.536 124.839 120.400 -0.163 0.000 2.338 74 D HA 0.256 4.896 4.640 0.000 0.000 0.208 74 D C 0.641 176.867 176.300 -0.125 0.000 0.997 74 D CA 0.600 54.523 54.000 -0.128 0.000 0.880 74 D CB 1.057 41.809 40.800 -0.080 0.000 0.980 74 D HN 0.613 nan 8.370 nan 0.000 0.509 75 A N -0.050 122.693 122.820 -0.129 0.000 2.609 75 A HA 0.629 4.949 4.320 0.000 0.000 0.291 75 A C -1.518 176.003 177.584 -0.105 0.000 1.096 75 A CA -0.537 51.438 52.037 -0.103 0.000 0.684 75 A CB 1.841 20.803 19.000 -0.063 0.000 1.282 75 A HN -0.120 nan 8.150 nan 0.000 0.412 76 V N 1.407 121.276 119.914 -0.076 0.000 2.569 76 V HA 0.658 4.778 4.120 0.000 0.000 0.301 76 V C 0.102 176.180 176.094 -0.027 0.000 1.044 76 V CA 0.021 62.287 62.300 -0.056 0.000 0.874 76 V CB 1.764 33.562 31.823 -0.042 0.000 1.002 76 V HN 1.277 nan 8.190 nan 0.000 0.424 77 T N 3.078 117.621 114.554 -0.018 0.000 2.945 77 T HA 0.900 5.250 4.350 0.000 0.000 0.286 77 T C -0.689 174.023 174.700 0.019 0.000 1.025 77 T CA -0.657 61.446 62.100 0.004 0.000 1.039 77 T CB 1.892 70.764 68.868 0.007 0.000 1.068 77 T HN 0.406 nan 8.240 nan 0.000 0.497 78 I N 1.633 122.229 120.570 0.043 0.000 2.722 78 I HA 0.384 4.554 4.170 0.000 0.000 0.295 78 I C 0.152 176.322 176.117 0.087 0.000 1.161 78 I CA -1.153 60.193 61.300 0.075 0.000 1.032 78 I CB 2.670 40.724 38.000 0.091 0.000 1.244 78 I HN 0.905 nan 8.210 nan 0.000 0.421 79 S N 2.042 117.812 115.700 0.117 0.000 2.584 79 S HA 0.151 4.621 4.470 0.000 0.000 0.273 79 S C 1.176 175.835 174.600 0.098 0.000 1.311 79 S CA -0.100 58.162 58.200 0.104 0.000 1.034 79 S CB 1.533 64.803 63.200 0.117 0.000 0.939 79 S HN 0.806 nan 8.310 nan 0.000 0.513 80 S N 0.764 116.508 115.700 0.074 0.000 2.419 80 S HA -0.201 4.269 4.470 0.000 0.000 0.235 80 S C 1.044 175.683 174.600 0.065 0.000 1.019 80 S CA 1.204 59.441 58.200 0.063 0.000 0.982 80 S CB -0.779 62.450 63.200 0.048 0.000 0.789 80 S HN 0.930 nan 8.310 nan 0.000 0.490 81 D N 0.289 120.731 120.400 0.070 0.000 2.349 81 D HA 0.235 4.875 4.640 0.000 0.000 0.214 81 D C 1.344 177.687 176.300 0.070 0.000 1.063 81 D CA 0.447 54.482 54.000 0.058 0.000 0.847 81 D CB -0.808 40.020 40.800 0.047 0.000 0.933 81 D HN 0.539 nan 8.370 nan 0.000 0.513 82 G N 0.914 109.783 108.800 0.115 0.000 2.203 82 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 82 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 82 G C 0.905 175.899 174.900 0.158 0.000 1.012 82 G CA 0.764 45.963 45.100 0.165 0.000 0.749 82 G HN 0.282 nan 8.290 nan 0.000 0.512 83 M N -1.534 118.163 119.600 0.161 0.000 2.509 83 M HA 0.435 4.915 4.480 0.000 0.000 0.250 83 M C 0.757 177.265 176.300 0.346 0.000 1.132 83 M CA 0.697 56.084 55.300 0.145 0.000 1.080 83 M CB -0.127 32.522 32.600 0.082 0.000 1.408 83 M HN 0.237 nan 8.290 nan 0.000 0.484 84 L N -0.227 121.237 121.223 0.402 0.000 2.401 84 L HA 0.615 4.955 4.340 0.000 0.000 0.266 84 L C -0.672 176.343 176.870 0.241 0.000 0.991 84 L CA -0.692 54.363 54.840 0.359 0.000 0.818 84 L CB 2.466 44.657 42.059 0.220 0.000 1.321 84 L HN -0.061 nan 8.230 nan 0.000 0.413 85 V N -0.269 119.653 119.914 0.014 0.000 2.876 85 V HA 0.749 4.869 4.120 0.000 0.000 0.312 85 V C -1.121 174.986 176.094 0.021 0.000 1.085 85 V CA -0.638 61.606 62.300 -0.093 0.000 0.945 85 V CB 1.894 33.481 31.823 -0.393 0.000 1.017 85 V HN 0.796 nan 8.190 nan 0.000 0.428 86 Q N 3.315 123.122 119.800 0.012 0.000 2.372 86 Q HA 0.723 5.063 4.340 0.000 0.000 0.273 86 Q C -1.526 174.459 176.000 -0.024 0.000 1.078 86 Q CA -0.806 55.001 55.803 0.006 0.000 0.806 86 Q CB 3.235 31.959 28.738 -0.023 0.000 1.332 86 Q HN 0.757 nan 8.270 nan 0.000 0.435 87 L N 1.928 123.130 121.223 -0.034 0.000 2.307 87 L HA 0.616 4.956 4.340 0.000 0.000 0.284 87 L C -0.714 176.107 176.870 -0.082 0.000 1.023 87 L CA -1.093 53.700 54.840 -0.078 0.000 0.810 87 L CB 1.536 43.530 42.059 -0.109 0.000 1.231 87 L HN 0.334 nan 8.230 nan 0.000 0.423 88 V N 0.890 120.753 119.914 -0.085 0.000 2.409 88 V HA 0.289 4.409 4.120 0.000 0.000 0.291 88 V C -0.609 175.439 176.094 -0.077 0.000 1.020 88 V CA -0.649 61.606 62.300 -0.076 0.000 0.848 88 V CB 1.902 33.687 31.823 -0.064 0.000 0.990 88 V HN 0.601 nan 8.190 nan 0.000 0.430 89 D N 4.038 124.400 120.400 -0.065 0.000 2.317 89 D HA 0.425 5.065 4.640 0.000 0.000 0.234 89 D C 0.322 176.595 176.300 -0.046 0.000 1.112 89 D CA -0.158 53.809 54.000 -0.055 0.000 0.840 89 D CB 1.565 42.339 40.800 -0.044 0.000 1.078 89 D HN 0.487 nan 8.370 nan 0.000 0.486 90 L N 3.212 124.408 121.223 -0.045 0.000 2.769 90 L HA 0.270 4.610 4.340 0.000 0.000 0.240 90 L C 0.308 177.161 176.870 -0.030 0.000 1.163 90 L CA -0.187 54.631 54.840 -0.036 0.000 0.962 90 L CB -0.138 41.899 42.059 -0.036 0.000 1.258 90 L HN 0.396 nan 8.230 nan 0.000 0.513 91 D N -1.868 118.515 120.400 -0.029 0.000 2.895 91 D HA 0.139 4.779 4.640 0.000 0.000 0.320 91 D C -0.079 176.209 176.300 -0.019 0.000 1.249 91 D CA -0.670 53.316 54.000 -0.023 0.000 0.997 91 D CB 0.908 41.694 40.800 -0.023 0.000 1.430 91 D HN -0.249 nan 8.370 nan 0.000 0.558 92 K N -0.649 119.742 120.400 -0.016 0.000 2.493 92 K HA 0.235 4.555 4.320 0.000 0.000 0.207 92 K C -0.302 176.292 176.600 -0.010 0.000 1.033 92 K CA -0.158 56.122 56.287 -0.012 0.000 1.161 92 K CB 0.454 32.948 32.500 -0.010 0.000 0.873 92 K HN 0.257 nan 8.250 nan 0.000 0.491 93 T N 4.439 118.986 114.554 -0.012 0.000 2.738 93 T HA 0.130 4.480 4.350 0.000 0.000 0.293 93 T C -2.374 172.323 174.700 -0.004 0.000 0.913 93 T CA -1.255 60.840 62.100 -0.009 0.000 1.103 93 T CB 0.647 69.508 68.868 -0.011 0.000 0.880 93 T HN 0.087 nan 8.240 nan 0.000 0.526 94 P HA 0.665 nan 4.420 nan 0.000 0.279 94 P C 0.228 177.532 177.300 0.007 0.000 1.252 94 P CA -0.071 63.030 63.100 0.003 0.000 0.811 94 P CB 1.238 32.940 31.700 0.002 0.000 1.035 95 G N -0.873 107.934 108.800 0.011 0.000 2.357 95 G HA2 0.329 4.289 3.960 0.000 0.000 0.289 95 G HA3 0.329 4.289 3.960 0.000 0.000 0.289 95 G C -1.652 173.263 174.900 0.024 0.000 1.302 95 G CA -0.404 44.705 45.100 0.016 0.000 0.936 95 G HN 0.682 nan 8.290 nan 0.000 0.513 96 T N -0.870 113.701 114.554 0.029 0.000 2.861 96 T HA 0.741 5.092 4.350 0.000 0.000 0.287 96 T C -0.623 174.111 174.700 0.057 0.000 1.003 96 T CA 0.546 62.669 62.100 0.038 0.000 0.977 96 T CB 1.817 70.700 68.868 0.024 0.000 0.996 96 T HN 1.235 nan 8.240 nan 0.000 0.448 97 T N 3.037 117.646 114.554 0.092 0.000 2.906 97 T HA 0.717 5.067 4.350 0.000 0.000 0.295 97 T C -1.586 173.200 174.700 0.144 0.000 1.061 97 T CA -0.783 61.407 62.100 0.150 0.000 1.000 97 T CB 1.072 70.083 68.868 0.237 0.000 1.103 97 T HN 0.818 nan 8.240 nan 0.000 0.486 98 K N 2.293 122.760 120.400 0.111 0.000 2.385 98 K HA 0.808 5.129 4.320 0.000 0.000 0.248 98 K C -1.287 175.207 176.600 -0.177 0.000 0.955 98 K CA -0.896 55.357 56.287 -0.057 0.000 0.816 98 K CB 2.039 34.456 32.500 -0.139 0.000 1.250 98 K HN 0.589 nan 8.250 nan 0.000 0.434 99 F N -1.734 117.861 119.950 -0.593 0.000 2.685 99 F HA 0.488 5.015 4.527 0.000 0.000 0.315 99 F C -1.504 173.873 175.800 -0.705 0.000 1.126 99 F CA -1.133 56.307 58.000 -0.933 0.000 0.950 99 F CB 1.834 39.845 39.000 -1.650 0.000 1.360 99 F HN 0.455 nan 8.300 nan 0.000 0.469 100 Q N 1.082 120.575 119.800 -0.511 0.000 2.372 100 Q HA 0.507 4.847 4.340 0.000 0.000 0.273 100 Q C -1.716 174.055 176.000 -0.382 0.000 1.078 100 Q CA -0.927 54.606 55.803 -0.452 0.000 0.806 100 Q CB 3.042 31.616 28.738 -0.274 0.000 1.332 100 Q HN 0.579 nan 8.270 nan 0.000 0.435 101 F N 0.573 120.448 119.950 -0.124 0.000 2.418 101 F HA 0.294 4.821 4.527 0.000 0.000 0.341 101 F C 0.200 176.020 175.800 0.033 0.000 1.120 101 F CA -0.494 57.506 58.000 -0.001 0.000 1.232 101 F CB 0.732 39.815 39.000 0.138 0.000 1.175 101 F HN 0.133 nan 8.300 nan 0.000 0.569 102 V N 4.815 124.910 119.914 0.303 0.000 2.407 102 V HA 0.462 4.583 4.120 0.000 0.000 0.291 102 V C -0.501 175.767 176.094 0.289 0.000 1.018 102 V CA -0.639 61.790 62.300 0.215 0.000 0.842 102 V CB 1.234 33.133 31.823 0.127 0.000 0.996 102 V HN 0.468 nan 8.190 nan 0.000 0.426 103 L N 3.910 125.275 121.223 0.237 0.000 2.354 103 L HA 0.741 5.081 4.340 0.000 0.000 0.269 103 L C 0.468 177.408 176.870 0.116 0.000 1.005 103 L CA -0.233 54.721 54.840 0.190 0.000 0.819 103 L CB 2.315 44.472 42.059 0.163 0.000 1.311 103 L HN 0.721 nan 8.230 nan 0.000 0.423 104 S N 0.667 116.418 115.700 0.084 0.000 2.646 104 S HA 0.747 5.217 4.470 0.000 0.000 0.276 104 S C -0.457 174.159 174.600 0.028 0.000 1.222 104 S CA -0.630 57.602 58.200 0.054 0.000 1.014 104 S CB 1.283 64.512 63.200 0.048 0.000 0.991 104 S HN 0.779 nan 8.310 nan 0.000 0.533 105 N N -1.524 117.188 118.700 0.021 0.000 2.509 105 N HA 0.484 5.224 4.740 0.000 0.000 0.280 105 N C 0.150 175.662 175.510 0.002 0.000 1.306 105 N CA -0.442 52.610 53.050 0.003 0.000 0.782 105 N CB 1.287 39.776 38.487 0.002 0.000 1.493 105 N HN 0.584 nan 8.380 nan 0.000 0.498 106 T N -3.963 110.587 114.554 -0.007 0.000 3.086 106 T HA 0.320 4.670 4.350 0.000 0.000 0.250 106 T C 1.283 175.981 174.700 -0.004 0.000 1.074 106 T CA 0.262 62.359 62.100 -0.004 0.000 0.988 106 T CB -0.257 68.606 68.868 -0.009 0.000 0.988 106 T HN 0.596 nan 8.240 nan 0.000 0.530 107 A N 2.488 125.306 122.820 -0.004 0.000 1.878 107 A HA 0.337 4.658 4.320 0.000 0.000 0.213 107 A C 1.062 178.647 177.584 0.001 0.000 1.192 107 A CA 0.782 52.816 52.037 -0.003 0.000 0.619 107 A CB -0.293 18.703 19.000 -0.006 0.000 0.837 107 A HN 0.736 nan 8.150 nan 0.000 0.446 108 N N -2.924 115.780 118.700 0.005 0.000 2.902 108 N HA 0.271 5.011 4.740 0.000 0.000 0.268 108 N C -0.082 175.436 175.510 0.013 0.000 1.450 108 N CA 0.214 53.270 53.050 0.009 0.000 0.819 108 N CB 0.271 38.764 38.487 0.009 0.000 1.540 108 N HN -0.038 nan 8.380 nan 0.000 0.545 109 T N -2.520 112.043 114.554 0.015 0.000 3.144 109 T HA 0.300 4.650 4.350 0.000 0.000 0.249 109 T C 0.176 174.889 174.700 0.022 0.000 1.089 109 T CA -0.103 62.008 62.100 0.018 0.000 0.989 109 T CB -0.565 68.313 68.868 0.016 0.000 0.992 109 T HN 0.248 nan 8.240 nan 0.000 0.540 110 L N 2.075 123.312 121.223 0.023 0.000 2.380 110 L HA 0.384 4.724 4.340 0.000 0.000 0.273 110 L C 0.446 177.338 176.870 0.036 0.000 1.138 110 L CA -0.297 54.560 54.840 0.027 0.000 0.832 110 L CB 0.361 42.435 42.059 0.025 0.000 1.124 110 L HN 0.230 nan 8.230 nan 0.000 0.454 111 L N 2.968 124.216 121.223 0.042 0.000 2.439 111 L HA 0.432 4.772 4.340 0.000 0.000 0.261 111 L C -0.253 176.656 176.870 0.064 0.000 1.153 111 L CA -0.700 54.174 54.840 0.056 0.000 0.808 111 L CB 1.086 43.180 42.059 0.058 0.000 1.126 111 L HN 0.248 nan 8.230 nan 0.000 0.460 112 V N 3.345 123.313 119.914 0.090 0.000 2.459 112 V HA 0.444 4.564 4.120 0.000 0.000 0.295 112 V C 0.016 176.183 176.094 0.123 0.000 1.029 112 V CA -0.498 61.872 62.300 0.117 0.000 0.874 112 V CB 1.814 33.732 31.823 0.159 0.000 0.985 112 V HN 0.465 nan 8.190 nan 0.000 0.438 113 L N 3.682 124.950 121.223 0.075 0.000 2.346 113 L HA 0.563 4.903 4.340 0.000 0.000 0.276 113 L C 0.482 177.272 176.870 -0.133 0.000 1.006 113 L CA -0.519 54.320 54.840 -0.001 0.000 0.817 113 L CB 2.319 44.362 42.059 -0.026 0.000 1.272 113 L HN 0.772 nan 8.230 nan 0.000 0.421 114 S N 1.666 117.158 115.700 -0.347 0.000 2.549 114 S HA 0.236 4.706 4.470 0.000 0.000 0.279 114 S C -1.684 172.723 174.600 -0.323 0.000 1.321 114 S CA -0.860 56.892 58.200 -0.747 0.000 1.054 114 S CB 0.899 63.624 63.200 -0.792 0.000 0.899 114 S HN 0.547 nan 8.310 nan 0.000 0.497 115 P HA 0.156 nan 4.420 nan 0.000 0.226 115 P C -0.510 176.726 177.300 -0.107 0.000 1.161 115 P CA 0.623 63.655 63.100 -0.113 0.000 0.804 115 P CB 0.070 31.742 31.700 -0.046 0.000 0.829 116 D N 1.574 121.911 120.400 -0.104 0.000 2.427 116 D HA 0.291 4.931 4.640 0.000 0.000 0.226 116 D C -2.447 173.752 176.300 -0.169 0.000 1.076 116 D CA -1.674 52.273 54.000 -0.089 0.000 0.849 116 D CB 0.955 41.745 40.800 -0.017 0.000 1.052 116 D HN 0.062 nan 8.370 nan 0.000 0.515 117 P HA -0.030 nan 4.420 nan 0.000 0.260 117 P C -0.073 176.978 177.300 -0.415 0.000 1.185 117 P CA 0.009 62.899 63.100 -0.351 0.000 0.763 117 P CB 0.548 32.090 31.700 -0.264 0.000 0.776 118 Q N 2.810 122.171 119.800 -0.731 0.000 2.314 118 Q HA 0.298 4.638 4.340 0.000 0.000 0.258 118 Q C 0.244 175.863 176.000 -0.634 0.000 0.954 118 Q CA 0.032 55.381 55.803 -0.757 0.000 0.890 118 Q CB 0.899 28.949 28.738 -1.146 0.000 1.210 118 Q HN 0.472 nan 8.270 nan 0.000 0.410 119 I N 3.110 123.504 120.570 -0.293 0.000 2.359 119 I HA 0.343 4.513 4.170 0.000 0.000 0.294 119 I C 0.041 176.160 176.117 0.002 0.000 0.987 119 I CA -0.625 60.602 61.300 -0.122 0.000 1.225 119 I CB 1.172 39.127 38.000 -0.074 0.000 1.366 119 I HN 0.292 nan 8.210 nan 0.000 0.466 120 I N 5.564 126.193 120.570 0.099 0.000 2.382 120 I HA 0.262 4.432 4.170 0.000 0.000 0.286 120 I C -0.593 175.571 176.117 0.078 0.000 1.002 120 I CA -0.439 60.937 61.300 0.126 0.000 1.135 120 I CB 1.471 39.593 38.000 0.203 0.000 1.288 120 I HN 0.620 nan 8.210 nan 0.000 0.448 121 N N 5.950 124.679 118.700 0.050 0.000 2.457 121 N HA 0.314 5.054 4.740 0.000 0.000 0.250 121 N C -0.164 175.362 175.510 0.028 0.000 0.982 121 N CA -0.620 52.450 53.050 0.033 0.000 0.941 121 N CB 1.254 39.754 38.487 0.022 0.000 1.120 121 N HN 0.406 nan 8.380 nan 0.000 0.505 122 R N 3.911 124.425 120.500 0.025 0.000 2.230 122 R HA 0.312 4.652 4.340 0.000 0.000 0.337 122 R C -2.512 173.794 176.300 0.010 0.000 1.063 122 R CA -1.629 54.480 56.100 0.015 0.000 0.935 122 R CB 0.393 30.700 30.300 0.011 0.000 1.121 122 R HN 0.273 nan 8.270 nan 0.000 0.486 123 P HA -0.136 nan 4.420 nan 0.000 0.267 123 P C -0.648 176.655 177.300 0.004 0.000 1.201 123 P CA -0.059 63.044 63.100 0.006 0.000 0.775 123 P CB 0.573 32.277 31.700 0.005 0.000 0.854 124 Q N 0.000 119.802 119.800 0.004 0.000 2.315 124 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 124 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 124 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481