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 3dca_1_C DATA FIRST_RESID 2 DATA SEQUENCE TGHIDPTKEV FAQFRANDRE GPIHXLNLVR LRPRAAYPDX XETTGAEAYA DATA SEQUENCE AYGRDSGPVF ERLGGKVVWQ GQFELXLIGP QDEHWDHVFI AEYPSVAAFV DATA SEQUENCE EXIRDPVYRE AVKHRQAAVE DSRLIRLKPL KP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.744 174.700 0.074 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.898 68.868 0.051 0.000 0.612 3 G N 1.542 110.357 108.800 0.025 0.000 2.719 3 G HA2 0.589 4.549 3.960 0.000 0.000 0.298 3 G HA3 0.589 4.549 3.960 0.000 0.000 0.298 3 G C -1.652 173.282 174.900 0.057 0.000 1.433 3 G CA -0.569 44.605 45.100 0.124 0.000 1.034 3 G HN 0.463 nan 8.290 nan 0.000 0.517 4 H N 2.417 121.521 119.070 0.057 0.000 2.581 4 H HA 0.427 4.983 4.556 -0.000 0.000 0.308 4 H C 0.843 176.196 175.328 0.042 0.000 1.040 4 H CA -0.631 55.443 56.048 0.043 0.000 1.231 4 H CB 1.645 31.437 29.762 0.051 0.000 1.396 4 H HN 0.370 nan 8.280 nan 0.000 0.467 5 I N 0.607 121.230 120.570 0.088 0.000 3.300 5 I HA 0.186 4.356 4.170 0.000 0.000 0.279 5 I C 1.003 177.132 176.117 0.020 0.000 1.172 5 I CA 0.775 62.108 61.300 0.055 0.000 1.431 5 I CB 0.433 38.438 38.000 0.009 0.000 1.240 5 I HN 0.643 nan 8.210 nan 0.000 0.453 6 D N 1.732 122.126 120.400 -0.010 0.000 2.645 6 D HA 0.598 5.238 4.640 0.000 0.000 0.228 6 D C -2.460 173.805 176.300 -0.060 0.000 1.148 6 D CA -1.261 52.707 54.000 -0.053 0.000 0.860 6 D CB 0.924 41.680 40.800 -0.074 0.000 1.548 6 D HN -0.046 nan 8.370 nan 0.000 0.460 7 P HA 0.418 nan 4.420 nan 0.000 0.276 7 P C -0.139 177.119 177.300 -0.069 0.000 1.261 7 P CA -0.177 62.852 63.100 -0.119 0.000 0.800 7 P CB 0.626 32.154 31.700 -0.286 0.000 1.066 8 T N 0.313 114.860 114.554 -0.011 0.000 2.910 8 T HA 0.334 4.684 4.350 0.000 0.000 0.293 8 T C 1.648 176.394 174.700 0.077 0.000 1.015 8 T CA 0.119 62.234 62.100 0.026 0.000 1.094 8 T CB 0.899 69.791 68.868 0.041 0.000 0.968 8 T HN 0.563 nan 8.240 nan 0.000 0.521 9 K N 2.047 122.494 120.400 0.078 0.000 2.077 9 K HA -0.220 4.100 4.320 0.000 0.000 0.213 9 K C 2.328 179.002 176.600 0.123 0.000 1.051 9 K CA 2.526 58.881 56.287 0.113 0.000 0.929 9 K CB -1.423 31.118 32.500 0.068 0.000 0.715 9 K HN 0.632 nan 8.250 nan 0.000 0.451 10 E N -0.285 119.968 120.200 0.088 0.000 2.047 10 E HA -0.073 4.277 4.350 0.000 0.000 0.191 10 E C 2.323 178.984 176.600 0.101 0.000 0.987 10 E CA 1.125 57.570 56.400 0.076 0.000 0.799 10 E CB -0.565 29.167 29.700 0.053 0.000 0.752 10 E HN 0.508 nan 8.360 nan 0.000 0.449 11 V N 0.253 120.238 119.914 0.118 0.000 2.667 11 V HA -0.065 4.055 4.120 0.000 0.000 0.252 11 V C 1.923 178.161 176.094 0.240 0.000 1.065 11 V CA 1.259 63.642 62.300 0.139 0.000 1.083 11 V CB -0.557 31.328 31.823 0.104 0.000 0.692 11 V HN 0.347 nan 8.190 nan 0.000 0.468 12 F N 1.566 121.537 119.950 0.035 0.000 2.325 12 F HA 0.089 4.617 4.527 0.000 0.000 0.299 12 F C 2.182 178.045 175.800 0.104 0.000 1.090 12 F CA 0.495 58.517 58.000 0.037 0.000 1.392 12 F CB -0.627 38.365 39.000 -0.013 0.000 1.053 12 F HN 0.119 nan 8.300 nan 0.000 0.521 13 A N -0.017 122.878 122.820 0.125 0.000 1.873 13 A HA -0.207 4.113 4.320 0.000 0.000 0.215 13 A C 2.135 179.751 177.584 0.054 0.000 1.186 13 A CA 1.493 53.541 52.037 0.019 0.000 0.616 13 A CB -0.811 18.202 19.000 0.022 0.000 0.823 13 A HN 0.480 nan 8.150 nan 0.000 0.442 14 Q N -1.794 118.064 119.800 0.097 0.000 2.197 14 Q HA -0.213 4.127 4.340 0.000 0.000 0.207 14 Q C 1.818 177.879 176.000 0.102 0.000 0.984 14 Q CA 1.717 57.570 55.803 0.082 0.000 0.869 14 Q CB -0.339 28.453 28.738 0.089 0.000 0.906 14 Q HN 0.769 nan 8.270 nan 0.000 0.426 15 F N 1.198 121.159 119.950 0.018 0.000 2.084 15 F HA -0.144 4.383 4.527 0.000 0.000 0.296 15 F C 2.187 177.948 175.800 -0.065 0.000 1.111 15 F CA 1.383 59.386 58.000 0.005 0.000 1.224 15 F CB 0.075 39.159 39.000 0.139 0.000 0.991 15 F HN -0.148 nan 8.300 nan 0.000 0.471 16 R N 0.407 120.961 120.500 0.091 0.000 2.120 16 R HA -0.094 4.246 4.340 0.000 0.000 0.234 16 R C 2.372 178.614 176.300 -0.095 0.000 1.123 16 R CA 1.000 57.067 56.100 -0.056 0.000 0.975 16 R CB -0.985 29.243 30.300 -0.120 0.000 0.866 16 R HN 0.393 nan 8.270 nan 0.000 0.446 17 A N 1.896 124.677 122.820 -0.065 0.000 1.986 17 A HA -0.249 4.071 4.320 0.000 0.000 0.220 17 A C 2.024 179.558 177.584 -0.084 0.000 1.171 17 A CA 1.762 53.763 52.037 -0.059 0.000 0.640 17 A CB -0.608 18.373 19.000 -0.032 0.000 0.811 17 A HN 0.369 nan 8.150 nan 0.000 0.451 18 N N 0.355 118.976 118.700 -0.131 0.000 2.197 18 N HA -0.170 4.570 4.740 0.000 0.000 0.184 18 N C 0.282 175.704 175.510 -0.147 0.000 1.030 18 N CA 1.551 54.517 53.050 -0.141 0.000 0.851 18 N CB -0.240 38.142 38.487 -0.176 0.000 1.003 18 N HN 0.495 nan 8.380 nan 0.000 0.430 19 D N 0.303 120.582 120.400 -0.201 0.000 2.782 19 D HA -0.243 4.397 4.640 0.000 0.000 0.230 19 D C -0.701 175.542 176.300 -0.096 0.000 1.165 19 D CA 0.545 54.456 54.000 -0.148 0.000 0.664 19 D CB -1.996 38.741 40.800 -0.105 0.000 1.056 19 D HN 0.399 nan 8.370 nan 0.000 0.423 20 R N 0.274 120.717 120.500 -0.094 0.000 2.740 20 R HA 0.219 4.559 4.340 0.000 0.000 0.263 20 R C 0.731 177.002 176.300 -0.048 0.000 0.997 20 R CA 0.023 56.086 56.100 -0.061 0.000 1.108 20 R CB -0.081 30.186 30.300 -0.055 0.000 0.969 20 R HN 0.462 nan 8.270 nan 0.000 0.431 21 E N 0.392 120.575 120.200 -0.028 0.000 2.180 21 E HA 0.413 4.763 4.350 0.000 0.000 0.283 21 E C -0.222 176.376 176.600 -0.004 0.000 1.061 21 E CA 0.053 56.445 56.400 -0.012 0.000 0.861 21 E CB 0.323 30.019 29.700 -0.006 0.000 1.056 21 E HN 0.730 nan 8.360 nan 0.000 0.407 22 G N 4.261 113.066 108.800 0.008 0.000 2.428 22 G HA2 0.289 4.249 3.960 0.000 0.000 0.304 22 G HA3 0.289 4.249 3.960 0.000 0.000 0.304 22 G C -3.017 171.911 174.900 0.048 0.000 1.303 22 G CA -0.868 44.246 45.100 0.024 0.000 0.825 22 G HN 0.455 nan 8.290 nan 0.000 0.484 23 P HA 0.709 nan 4.420 nan 0.000 0.286 23 P C -0.612 176.772 177.300 0.140 0.000 1.292 23 P CA -0.711 62.455 63.100 0.110 0.000 0.842 23 P CB 1.944 33.718 31.700 0.123 0.000 1.207 24 I N -3.538 117.130 120.570 0.164 0.000 2.828 24 I HA 0.585 4.755 4.170 0.000 0.000 0.302 24 I C -0.573 175.650 176.117 0.176 0.000 1.101 24 I CA -0.926 60.483 61.300 0.182 0.000 1.031 24 I CB 2.472 40.534 38.000 0.104 0.000 1.231 24 I HN 0.309 nan 8.210 nan 0.000 0.427 28 N N 5.600 124.076 118.700 -0.374 0.000 2.443 28 N HA 0.596 5.337 4.740 0.000 0.000 0.269 28 N C -1.419 173.853 175.510 -0.397 0.000 0.985 28 N CA -0.306 52.442 53.050 -0.503 0.000 0.921 28 N CB 2.166 39.932 38.487 -1.201 0.000 1.195 28 N HN 0.569 nan 8.380 nan 0.000 0.492 29 L N 3.038 124.036 121.223 -0.375 0.000 2.324 29 L HA 0.469 4.809 4.340 0.000 0.000 0.274 29 L C -0.480 176.174 176.870 -0.361 0.000 1.012 29 L CA -0.774 53.728 54.840 -0.563 0.000 0.859 29 L CB 1.540 42.846 42.059 -1.254 0.000 1.224 29 L HN 0.025 nan 8.230 nan 0.000 0.429 30 V N 3.577 123.540 119.914 0.082 0.000 2.435 30 V HA 0.447 4.567 4.120 0.000 0.000 0.290 30 V C 0.063 176.423 176.094 0.443 0.000 1.030 30 V CA -0.609 61.844 62.300 0.256 0.000 0.881 30 V CB 2.260 34.168 31.823 0.142 0.000 0.983 30 V HN 0.655 nan 8.190 nan 0.000 0.445 31 R N 4.904 125.676 120.500 0.454 0.000 2.310 31 R HA 0.537 4.877 4.340 0.000 0.000 0.316 31 R C -1.075 175.312 176.300 0.145 0.000 1.004 31 R CA -0.579 55.682 56.100 0.269 0.000 0.900 31 R CB 0.750 31.140 30.300 0.149 0.000 1.152 31 R HN 0.692 nan 8.270 nan 0.000 0.513 32 L N 4.823 126.099 121.223 0.087 0.000 2.439 32 L HA 0.316 4.656 4.340 0.000 0.000 0.269 32 L C 1.007 177.920 176.870 0.072 0.000 1.179 32 L CA -0.282 54.598 54.840 0.067 0.000 0.828 32 L CB 0.517 42.598 42.059 0.036 0.000 1.106 32 L HN 0.553 nan 8.230 nan 0.000 0.467 33 R N 2.180 122.723 120.500 0.071 0.000 2.528 33 R HA 0.375 4.715 4.340 0.000 0.000 0.271 33 R C -2.324 174.012 176.300 0.060 0.000 1.056 33 R CA -1.562 54.571 56.100 0.056 0.000 1.117 33 R CB 0.542 30.870 30.300 0.048 0.000 1.085 33 R HN 0.262 nan 8.270 nan 0.000 0.530 34 P HA 0.002 nan 4.420 nan 0.000 0.217 34 P C 0.057 177.391 177.300 0.056 0.000 1.154 34 P CA 1.214 64.343 63.100 0.049 0.000 0.841 34 P CB 0.191 31.912 31.700 0.035 0.000 0.790 35 R N 0.525 121.058 120.500 0.054 0.000 2.215 35 R HA 0.725 5.065 4.340 0.000 0.000 0.336 35 R C 0.382 176.732 176.300 0.083 0.000 0.996 35 R CA -0.385 55.754 56.100 0.064 0.000 0.847 35 R CB -0.757 29.573 30.300 0.049 0.000 1.127 35 R HN 0.271 nan 8.270 nan 0.000 0.465 36 A N 1.342 124.236 122.820 0.124 0.000 2.492 36 A HA 0.511 4.831 4.320 0.000 0.000 0.236 36 A C 1.099 178.773 177.584 0.151 0.000 1.078 36 A CA 0.475 52.609 52.037 0.163 0.000 0.773 36 A CB 0.222 19.414 19.000 0.320 0.000 1.023 36 A HN 1.947 nan 8.150 nan 0.000 0.504 37 A N 1.441 124.300 122.820 0.066 0.000 3.041 37 A HA 0.530 4.850 4.320 0.000 0.000 0.307 37 A C -0.430 177.156 177.584 0.003 0.000 1.116 37 A CA -0.476 51.580 52.037 0.032 0.000 1.001 37 A CB -0.441 18.550 19.000 -0.014 0.000 1.112 37 A HN 0.640 nan 8.150 nan 0.000 0.556 38 Y N 1.334 121.642 120.300 0.014 0.000 2.578 38 Y HA 0.215 4.765 4.550 0.000 0.000 0.339 38 Y C -1.266 174.631 175.900 -0.004 0.000 1.231 38 Y CA -0.831 57.271 58.100 0.003 0.000 1.461 38 Y CB 0.034 38.503 38.460 0.016 0.000 1.323 38 Y HN 0.377 nan 8.280 nan 0.000 0.590 39 P HA 0.041 nan 4.420 nan 0.000 0.275 39 P C -0.594 176.773 177.300 0.111 0.000 1.270 39 P CA -0.179 62.966 63.100 0.074 0.000 0.791 39 P CB 0.423 32.144 31.700 0.036 0.000 1.089 44 T N 0.486 115.032 114.554 -0.014 0.000 2.788 44 T HA 0.603 4.953 4.350 0.000 0.000 0.280 44 T C 1.027 175.775 174.700 0.080 0.000 0.984 44 T CA 0.443 62.552 62.100 0.015 0.000 0.972 44 T CB 0.508 69.371 68.868 -0.009 0.000 1.039 44 T HN 0.825 nan 8.240 nan 0.000 0.530 45 T N -1.773 112.827 114.554 0.076 0.000 2.881 45 T HA 0.548 4.898 4.350 0.000 0.000 0.278 45 T C 1.699 176.473 174.700 0.123 0.000 0.982 45 T CA 0.119 62.270 62.100 0.086 0.000 0.989 45 T CB 0.866 69.772 68.868 0.063 0.000 1.058 45 T HN 0.695 nan 8.240 nan 0.000 0.529 46 G N 0.177 109.044 108.800 0.112 0.000 2.421 46 G HA2 0.032 3.992 3.960 0.000 0.000 0.216 46 G HA3 0.032 3.992 3.960 0.000 0.000 0.216 46 G C 1.761 176.751 174.900 0.151 0.000 1.171 46 G CA 0.679 45.858 45.100 0.131 0.000 0.775 46 G HN 1.095 nan 8.290 nan 0.000 0.543 47 A N 0.246 123.138 122.820 0.120 0.000 2.015 47 A HA 0.103 4.423 4.320 0.000 0.000 0.219 47 A C 2.268 179.934 177.584 0.137 0.000 1.163 47 A CA 1.987 54.102 52.037 0.131 0.000 0.646 47 A CB -0.289 18.771 19.000 0.100 0.000 0.806 47 A HN 0.288 nan 8.150 nan 0.000 0.448 48 E N -0.638 119.627 120.200 0.108 0.000 2.047 48 E HA -0.023 4.327 4.350 0.000 0.000 0.191 48 E C 2.524 179.184 176.600 0.100 0.000 0.987 48 E CA 0.988 57.436 56.400 0.079 0.000 0.799 48 E CB -0.824 28.906 29.700 0.049 0.000 0.752 48 E HN 0.816 nan 8.360 nan 0.000 0.449 49 A N -0.316 122.608 122.820 0.174 0.000 1.908 49 A HA -0.188 4.132 4.320 0.000 0.000 0.218 49 A C 2.082 179.779 177.584 0.188 0.000 1.181 49 A CA 1.837 54.022 52.037 0.247 0.000 0.627 49 A CB -0.801 18.410 19.000 0.352 0.000 0.818 49 A HN 0.550 nan 8.150 nan 0.000 0.445 50 Y N 0.267 120.614 120.300 0.079 0.000 2.163 50 Y HA -0.061 4.489 4.550 0.000 0.000 0.288 50 Y C 2.731 178.647 175.900 0.027 0.000 1.136 50 Y CA 1.378 59.521 58.100 0.073 0.000 1.147 50 Y CB -0.370 38.089 38.460 -0.001 0.000 0.987 50 Y HN 0.320 nan 8.280 nan 0.000 0.509 51 A N 0.380 123.287 122.820 0.146 0.000 1.978 51 A HA -0.209 4.111 4.320 0.000 0.000 0.220 51 A C 2.350 179.882 177.584 -0.086 0.000 1.170 51 A CA 1.773 53.824 52.037 0.022 0.000 0.636 51 A CB -1.458 17.565 19.000 0.038 0.000 0.810 51 A HN 0.609 nan 8.150 nan 0.000 0.448 52 A N -0.646 122.102 122.820 -0.120 0.000 1.842 52 A HA -0.188 4.132 4.320 0.000 0.000 0.217 52 A C 2.087 179.560 177.584 -0.184 0.000 1.206 52 A CA 1.903 53.776 52.037 -0.273 0.000 0.630 52 A CB -1.247 17.364 19.000 -0.649 0.000 0.839 52 A HN 0.862 nan 8.150 nan 0.000 0.447 53 Y N 1.123 121.254 120.300 -0.281 0.000 2.062 53 Y HA -0.283 4.267 4.550 -0.000 0.000 0.273 53 Y C 2.456 178.174 175.900 -0.303 0.000 1.206 53 Y CA 1.706 59.641 58.100 -0.277 0.000 1.125 53 Y CB -1.159 37.050 38.460 -0.418 0.000 0.951 53 Y HN 0.216 nan 8.280 nan 0.000 0.501 54 G N -0.034 108.479 108.800 -0.480 0.000 2.459 54 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 54 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 54 G C 1.904 176.637 174.900 -0.279 0.000 1.183 54 G CA 1.065 45.875 45.100 -0.484 0.000 0.776 54 G HN 0.430 nan 8.290 nan 0.000 0.552 55 R N 0.132 120.522 120.500 -0.183 0.000 2.105 55 R HA -0.072 4.268 4.340 0.000 0.000 0.239 55 R C 2.101 178.340 176.300 -0.102 0.000 1.135 55 R CA 1.612 57.639 56.100 -0.123 0.000 0.967 55 R CB -0.121 30.121 30.300 -0.097 0.000 0.861 55 R HN 0.312 nan 8.270 nan 0.000 0.442 56 D N -0.450 119.891 120.400 -0.098 0.000 2.216 56 D HA -0.000 4.640 4.640 0.000 0.000 0.208 56 D C 2.140 178.397 176.300 -0.071 0.000 0.960 56 D CA 1.381 55.352 54.000 -0.050 0.000 0.861 56 D CB -0.365 40.444 40.800 0.015 0.000 0.985 56 D HN 0.225 nan 8.370 nan 0.000 0.493 57 S N 0.835 116.444 115.700 -0.152 0.000 2.348 57 S HA -0.036 4.434 4.470 0.000 0.000 0.221 57 S C 2.218 176.780 174.600 -0.063 0.000 1.033 57 S CA 1.929 60.039 58.200 -0.150 0.000 1.010 57 S CB -1.268 61.709 63.200 -0.373 0.000 0.891 57 S HN 0.218 nan 8.310 nan 0.000 0.442 58 G N 2.151 110.879 108.800 -0.120 0.000 2.679 58 G HA2 -0.248 3.712 3.960 0.000 0.000 0.222 58 G HA3 -0.248 3.712 3.960 0.000 0.000 0.222 58 G C -0.350 174.536 174.900 -0.024 0.000 1.164 58 G CA 1.658 46.714 45.100 -0.074 0.000 0.769 58 G HN 0.515 nan 8.290 nan 0.000 0.610 59 P HA -0.028 nan 4.420 nan 0.000 0.215 59 P C 2.255 179.571 177.300 0.027 0.000 1.157 59 P CA 1.083 64.184 63.100 0.002 0.000 0.868 59 P CB -0.180 31.521 31.700 0.001 0.000 0.788 60 V N -0.707 119.238 119.914 0.052 0.000 2.237 60 V HA -0.297 3.823 4.120 0.000 0.000 0.245 60 V C 2.464 178.613 176.094 0.091 0.000 1.046 60 V CA 2.401 64.752 62.300 0.085 0.000 1.007 60 V CB -1.716 30.195 31.823 0.146 0.000 0.638 60 V HN 0.125 nan 8.190 nan 0.000 0.445 61 F N 1.407 121.424 119.950 0.112 0.000 2.120 61 F HA -0.260 4.267 4.527 0.000 0.000 0.300 61 F C 2.553 178.384 175.800 0.052 0.000 1.095 61 F CA 2.386 60.459 58.000 0.121 0.000 1.249 61 F CB -1.108 37.968 39.000 0.125 0.000 0.995 61 F HN 0.521 nan 8.300 nan 0.000 0.480 62 E N 0.690 120.902 120.200 0.020 0.000 2.058 62 E HA -0.274 4.076 4.350 0.000 0.000 0.194 62 E C 2.231 178.842 176.600 0.017 0.000 0.997 62 E CA 1.583 57.984 56.400 0.002 0.000 0.801 62 E CB -1.186 28.510 29.700 -0.005 0.000 0.746 62 E HN 0.719 nan 8.360 nan 0.000 0.450 63 R N -0.585 119.933 120.500 0.030 0.000 2.081 63 R HA 0.036 4.376 4.340 0.000 0.000 0.235 63 R C 2.359 178.685 176.300 0.044 0.000 1.131 63 R CA 1.424 57.544 56.100 0.033 0.000 0.960 63 R CB -0.332 29.989 30.300 0.036 0.000 0.856 63 R HN 0.459 nan 8.270 nan 0.000 0.436 64 L N -0.475 120.787 121.223 0.065 0.000 2.591 64 L HA 0.174 4.514 4.340 0.000 0.000 0.228 64 L C 0.941 177.873 176.870 0.103 0.000 1.133 64 L CA 0.571 55.463 54.840 0.087 0.000 0.880 64 L CB 0.450 42.574 42.059 0.108 0.000 1.033 64 L HN 0.637 nan 8.230 nan 0.000 0.450 65 G N -0.050 108.789 108.800 0.064 0.000 2.131 65 G HA2 -0.198 3.762 3.960 0.000 0.000 0.223 65 G HA3 -0.198 3.762 3.960 0.000 0.000 0.223 65 G C 0.503 175.386 174.900 -0.030 0.000 0.990 65 G CA -0.245 44.873 45.100 0.031 0.000 0.671 65 G HN 0.486 nan 8.290 nan 0.000 0.521 66 G N 0.084 108.830 108.800 -0.090 0.000 2.483 66 G HA2 0.614 4.574 3.960 0.000 0.000 0.248 66 G HA3 0.614 4.574 3.960 0.000 0.000 0.248 66 G C 0.080 174.814 174.900 -0.277 0.000 1.248 66 G CA 0.393 45.218 45.100 -0.458 0.000 0.838 66 G HN 1.111 nan 8.290 nan 0.000 0.566 67 K N 0.182 120.400 120.400 -0.303 0.000 2.523 67 K HA 0.492 4.812 4.320 0.000 0.000 0.257 67 K C -1.515 175.021 176.600 -0.107 0.000 0.932 67 K CA -0.988 55.210 56.287 -0.147 0.000 0.812 67 K CB 2.301 34.751 32.500 -0.084 0.000 1.326 67 K HN 0.181 nan 8.250 nan 0.000 0.433 68 V N 3.617 123.511 119.914 -0.035 0.000 2.405 68 V HA -0.006 4.114 4.120 0.000 0.000 0.264 68 V C 1.145 177.286 176.094 0.078 0.000 1.048 68 V CA -0.214 62.119 62.300 0.055 0.000 0.966 68 V CB 0.962 32.804 31.823 0.031 0.000 1.015 68 V HN 0.761 nan 8.190 nan 0.000 0.477 69 V N 4.997 124.993 119.914 0.137 0.000 2.346 69 V HA 0.022 4.142 4.120 0.000 0.000 0.244 69 V C 0.479 176.737 176.094 0.274 0.000 1.037 69 V CA 1.197 63.604 62.300 0.178 0.000 1.029 69 V CB -0.031 31.920 31.823 0.214 0.000 0.663 69 V HN 0.878 nan 8.190 nan 0.000 0.454 70 W N 0.072 121.441 121.300 0.115 0.000 3.083 70 W HA 0.619 5.279 4.660 -0.000 0.000 0.333 70 W C -1.090 175.521 176.519 0.154 0.000 1.217 70 W CA -0.636 56.775 57.345 0.111 0.000 1.170 70 W CB 1.350 30.872 29.460 0.102 0.000 1.437 70 W HN 0.075 nan 8.180 nan 0.000 0.557 71 Q N 3.735 122.894 119.800 -1.067 0.000 2.430 71 Q HA 0.529 4.869 4.340 0.000 0.000 0.253 71 Q C -1.436 173.896 176.000 -1.113 0.000 0.945 71 Q CA -0.505 54.684 55.803 -1.023 0.000 0.964 71 Q CB 1.292 29.840 28.738 -0.317 0.000 1.460 71 Q HN 0.874 nan 8.270 nan 0.000 0.428 72 G N 1.726 109.908 108.800 -1.030 0.000 2.714 72 G HA2 0.510 4.470 3.960 0.000 0.000 0.292 72 G HA3 0.510 4.470 3.960 0.000 0.000 0.292 72 G C -1.625 173.155 174.900 -0.201 0.000 1.308 72 G CA -0.553 44.271 45.100 -0.459 0.000 0.964 72 G HN 0.526 nan 8.290 nan 0.000 0.484 73 Q N -0.091 119.656 119.800 -0.089 0.000 2.307 73 Q HA 0.401 4.741 4.340 0.000 0.000 0.262 73 Q C -1.127 174.903 176.000 0.049 0.000 0.961 73 Q CA -0.821 54.961 55.803 -0.034 0.000 0.882 73 Q CB 1.650 30.357 28.738 -0.053 0.000 1.264 73 Q HN 0.436 nan 8.270 nan 0.000 0.446 74 F N 3.636 123.570 119.950 -0.026 0.000 2.578 74 F HA -0.039 4.488 4.527 -0.000 0.000 0.381 74 F C 0.604 176.404 175.800 -0.000 0.000 1.069 74 F CA 1.160 59.173 58.000 0.022 0.000 1.231 74 F CB 0.581 39.593 39.000 0.020 0.000 1.086 74 F HN 0.738 nan 8.300 nan 0.000 0.564 75 E N 3.774 123.671 120.200 -0.506 0.000 2.288 75 E HA 0.161 4.511 4.350 0.000 0.000 0.200 75 E C -0.797 175.536 176.600 -0.446 0.000 0.880 75 E CA 0.022 56.239 56.400 -0.304 0.000 0.971 75 E CB 0.614 30.204 29.700 -0.184 0.000 0.954 75 E HN 0.474 nan 8.360 nan 0.000 0.489 79 I N 0.602 121.203 120.570 0.050 0.000 2.466 79 I HA 0.695 4.865 4.170 0.000 0.000 0.289 79 I C 0.201 176.363 176.117 0.075 0.000 1.026 79 I CA -0.061 61.270 61.300 0.052 0.000 1.078 79 I CB 1.613 39.637 38.000 0.040 0.000 1.249 79 I HN 0.298 nan 8.210 nan 0.000 0.429 80 G N 6.258 115.100 108.800 0.070 0.000 2.351 80 G HA2 0.101 4.061 3.960 0.000 0.000 0.353 80 G HA3 0.101 4.061 3.960 0.000 0.000 0.353 80 G C -3.169 171.772 174.900 0.068 0.000 1.358 80 G CA -1.027 44.123 45.100 0.084 0.000 0.995 80 G HN 0.441 nan 8.290 nan 0.000 0.611 81 P HA 0.504 nan 4.420 nan 0.000 0.276 81 P C 0.942 178.254 177.300 0.021 0.000 1.235 81 P CA 0.721 63.839 63.100 0.030 0.000 0.772 81 P CB 1.018 32.729 31.700 0.018 0.000 0.871 82 Q N 2.340 122.148 119.800 0.013 0.000 2.181 82 Q HA -0.177 4.163 4.340 0.000 0.000 0.205 82 Q C 1.967 177.937 176.000 -0.049 0.000 0.980 82 Q CA 2.850 58.659 55.803 0.009 0.000 0.862 82 Q CB -1.916 26.827 28.738 0.008 0.000 0.905 82 Q HN 0.718 nan 8.270 nan 0.000 0.429 83 D N 1.229 121.581 120.400 -0.080 0.000 2.160 83 D HA -0.171 4.469 4.640 0.000 0.000 0.189 83 D C 1.113 177.260 176.300 -0.254 0.000 1.003 83 D CA 1.150 55.058 54.000 -0.154 0.000 0.846 83 D CB -0.541 40.189 40.800 -0.117 0.000 0.949 83 D HN 0.817 nan 8.370 nan 0.000 0.446 84 E N 0.939 121.009 120.200 -0.217 0.000 2.465 84 E HA 0.322 4.672 4.350 0.000 0.000 0.260 84 E C -0.304 176.040 176.600 -0.426 0.000 0.980 84 E CA 0.550 56.721 56.400 -0.382 0.000 0.927 84 E CB 0.396 29.986 29.700 -0.183 0.000 0.934 84 E HN 0.843 nan 8.360 nan 0.000 0.459 85 H N 2.240 120.727 119.070 -0.972 0.000 3.154 85 H HA 0.205 4.761 4.556 0.000 0.000 0.330 85 H C -2.097 172.506 175.328 -1.208 0.000 1.033 85 H CA -1.389 53.977 56.048 -1.137 0.000 1.393 85 H CB -0.702 28.629 29.762 -0.718 0.000 1.951 85 H HN 0.459 nan 8.280 nan 0.000 0.466 86 W N 3.484 124.310 121.300 -0.791 0.000 2.469 86 W HA 0.397 5.057 4.660 0.000 0.000 0.320 86 W C 0.512 176.797 176.519 -0.390 0.000 1.086 86 W CA -0.587 56.556 57.345 -0.336 0.000 1.211 86 W CB 1.537 30.948 29.460 -0.082 0.000 1.298 86 W HN 0.541 nan 8.180 nan 0.000 0.525 87 D N 0.433 120.857 120.400 0.039 0.000 2.305 87 D HA -0.004 4.636 4.640 0.000 0.000 0.206 87 D C -0.175 176.104 176.300 -0.035 0.000 0.974 87 D CA 1.145 55.118 54.000 -0.046 0.000 0.871 87 D CB 0.335 41.149 40.800 0.023 0.000 0.947 87 D HN 0.346 nan 8.370 nan 0.000 0.516 88 H N -1.201 117.917 119.070 0.081 0.000 2.856 88 H HA 0.443 4.999 4.556 0.000 0.000 0.355 88 H C -1.082 174.373 175.328 0.211 0.000 1.079 88 H CA -0.557 55.562 56.048 0.119 0.000 1.240 88 H CB 2.101 31.906 29.762 0.072 0.000 1.701 88 H HN -0.341 nan 8.280 nan 0.000 0.527 89 V N 4.823 124.911 119.914 0.291 0.000 2.525 89 V HA 0.575 4.695 4.120 0.000 0.000 0.299 89 V C -1.101 175.133 176.094 0.234 0.000 1.034 89 V CA -0.826 61.608 62.300 0.222 0.000 0.863 89 V CB 0.578 32.533 31.823 0.221 0.000 0.999 89 V HN 0.700 nan 8.190 nan 0.000 0.423 90 F N 3.092 123.114 119.950 0.120 0.000 2.719 90 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 90 F C -1.555 174.442 175.800 0.328 0.000 1.138 90 F CA -1.381 56.692 58.000 0.121 0.000 0.943 90 F CB 1.467 40.488 39.000 0.035 0.000 1.304 90 F HN 0.257 nan 8.300 nan 0.000 0.445 91 I N 2.490 123.369 120.570 0.514 0.000 2.382 91 I HA 0.676 4.846 4.170 0.000 0.000 0.286 91 I C -0.346 175.968 176.117 0.329 0.000 1.002 91 I CA -0.946 60.567 61.300 0.356 0.000 1.135 91 I CB 1.620 39.880 38.000 0.434 0.000 1.288 91 I HN 0.960 nan 8.210 nan 0.000 0.448 92 A N 4.243 127.217 122.820 0.258 0.000 2.306 92 A HA 0.583 4.903 4.320 0.000 0.000 0.314 92 A C -0.402 177.169 177.584 -0.023 0.000 1.164 92 A CA -0.442 51.694 52.037 0.165 0.000 0.822 92 A CB 1.259 20.439 19.000 0.300 0.000 1.130 92 A HN 0.588 nan 8.150 nan 0.000 0.496 93 E N 1.172 121.225 120.200 -0.245 0.000 2.183 93 E HA 0.611 4.961 4.350 0.000 0.000 0.271 93 E C -1.982 174.405 176.600 -0.356 0.000 0.919 93 E CA -0.314 55.877 56.400 -0.348 0.000 0.781 93 E CB 1.261 30.722 29.700 -0.399 0.000 1.140 93 E HN 0.537 nan 8.360 nan 0.000 0.402 94 Y N 2.994 123.303 120.300 0.014 0.000 2.499 94 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 94 Y C -1.437 174.503 175.900 0.066 0.000 0.987 94 Y CA -2.385 55.772 58.100 0.095 0.000 1.044 94 Y CB 2.735 41.329 38.460 0.223 0.000 1.245 94 Y HN 0.426 nan 8.280 nan 0.000 0.461 95 P HA 0.013 nan 4.420 nan 0.000 0.236 95 P C -0.582 176.796 177.300 0.130 0.000 1.177 95 P CA 0.709 63.887 63.100 0.129 0.000 0.773 95 P CB 0.669 32.428 31.700 0.099 0.000 0.878 96 S N -2.763 113.040 115.700 0.172 0.000 2.552 96 S HA 0.192 4.662 4.470 0.000 0.000 0.272 96 S C 0.359 175.035 174.600 0.127 0.000 1.150 96 S CA -0.698 57.569 58.200 0.112 0.000 0.849 96 S CB 1.484 64.734 63.200 0.084 0.000 1.113 96 S HN -0.210 nan 8.310 nan 0.000 0.458 97 V N 1.323 121.256 119.914 0.032 0.000 2.594 97 V HA -0.107 4.013 4.120 0.000 0.000 0.253 97 V C 2.506 178.683 176.094 0.138 0.000 1.069 97 V CA 2.740 65.040 62.300 -0.000 0.000 1.082 97 V CB -0.976 30.708 31.823 -0.232 0.000 0.680 97 V HN 1.062 nan 8.190 nan 0.000 0.469 98 A N -0.518 122.355 122.820 0.088 0.000 1.929 98 A HA 0.026 4.346 4.320 0.000 0.000 0.216 98 A C 2.409 180.062 177.584 0.115 0.000 1.176 98 A CA 1.741 53.830 52.037 0.087 0.000 0.628 98 A CB -0.778 18.250 19.000 0.047 0.000 0.816 98 A HN 0.699 nan 8.150 nan 0.000 0.444 99 A N -0.997 121.907 122.820 0.141 0.000 1.877 99 A HA -0.091 4.229 4.320 0.000 0.000 0.216 99 A C 2.062 179.730 177.584 0.139 0.000 1.186 99 A CA 1.611 53.742 52.037 0.156 0.000 0.620 99 A CB -0.771 18.362 19.000 0.222 0.000 0.822 99 A HN 0.630 nan 8.150 nan 0.000 0.443 100 F N 0.376 120.310 119.950 -0.027 0.000 2.095 100 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 100 F C 2.328 178.073 175.800 -0.090 0.000 1.104 100 F CA 1.998 59.863 58.000 -0.226 0.000 1.232 100 F CB -0.195 38.678 39.000 -0.211 0.000 0.987 100 F HN 0.042 nan 8.300 nan 0.000 0.475 101 V N 0.086 120.173 119.914 0.288 0.000 2.295 101 V HA -0.219 3.901 4.120 0.000 0.000 0.246 101 V C 1.445 177.537 176.094 -0.003 0.000 1.049 101 V CA 1.360 63.765 62.300 0.175 0.000 1.024 101 V CB -0.553 31.345 31.823 0.125 0.000 0.648 101 V HN 0.196 nan 8.190 nan 0.000 0.447 105 R N 0.959 121.397 120.500 -0.103 0.000 2.290 105 R HA 0.102 4.442 4.340 0.000 0.000 0.197 105 R C 0.525 176.829 176.300 0.006 0.000 0.913 105 R CA -0.007 56.081 56.100 -0.020 0.000 1.040 105 R CB 0.377 30.671 30.300 -0.010 0.000 0.992 105 R HN 0.117 nan 8.270 nan 0.000 0.500 106 D N 1.723 122.127 120.400 0.007 0.000 2.450 106 D HA 0.003 4.643 4.640 0.000 0.000 0.247 106 D C -1.487 174.864 176.300 0.085 0.000 1.162 106 D CA -2.032 51.999 54.000 0.051 0.000 0.879 106 D CB 1.288 42.132 40.800 0.072 0.000 1.163 106 D HN -0.156 nan 8.370 nan 0.000 0.472 107 P HA -0.262 nan 4.420 nan 0.000 0.221 107 P C 1.499 178.839 177.300 0.066 0.000 1.160 107 P CA 2.130 65.261 63.100 0.053 0.000 0.933 107 P CB -0.115 31.607 31.700 0.037 0.000 0.793 108 V N -1.249 118.708 119.914 0.072 0.000 2.295 108 V HA -0.293 3.827 4.120 0.000 0.000 0.246 108 V C 2.620 178.765 176.094 0.085 0.000 1.049 108 V CA 2.377 64.716 62.300 0.065 0.000 1.024 108 V CB -1.763 30.096 31.823 0.060 0.000 0.648 108 V HN -0.009 nan 8.190 nan 0.000 0.447 109 Y N 0.339 120.649 120.300 0.016 0.000 2.089 109 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 109 Y C 2.948 178.847 175.900 -0.002 0.000 1.139 109 Y CA 2.284 60.397 58.100 0.022 0.000 1.123 109 Y CB -0.093 38.366 38.460 -0.002 0.000 0.980 109 Y HN 0.246 nan 8.280 nan 0.000 0.493 110 R N -0.234 120.427 120.500 0.269 0.000 2.140 110 R HA -0.292 4.048 4.340 0.000 0.000 0.250 110 R C 2.402 178.713 176.300 0.017 0.000 1.150 110 R CA 2.188 58.375 56.100 0.145 0.000 0.966 110 R CB -0.736 29.615 30.300 0.086 0.000 0.869 110 R HN 0.638 nan 8.270 nan 0.000 0.445 111 E N 0.345 120.542 120.200 -0.006 0.000 2.072 111 E HA -0.026 4.324 4.350 0.000 0.000 0.190 111 E C 1.839 178.366 176.600 -0.120 0.000 0.982 111 E CA 1.125 57.490 56.400 -0.058 0.000 0.803 111 E CB -0.502 29.183 29.700 -0.026 0.000 0.755 111 E HN 0.540 nan 8.360 nan 0.000 0.453 112 A N 0.103 122.865 122.820 -0.097 0.000 2.119 112 A HA 0.194 4.514 4.320 0.000 0.000 0.217 112 A C 2.514 179.961 177.584 -0.228 0.000 1.153 112 A CA 1.280 53.281 52.037 -0.059 0.000 0.692 112 A CB -0.338 18.644 19.000 -0.031 0.000 0.799 112 A HN 0.567 nan 8.150 nan 0.000 0.458 113 V N -0.124 119.558 119.914 -0.386 0.000 2.871 113 V HA -0.081 4.039 4.120 0.000 0.000 0.256 113 V C 2.874 178.730 176.094 -0.397 0.000 1.082 113 V CA 2.333 64.311 62.300 -0.538 0.000 1.105 113 V CB -0.525 31.112 31.823 -0.311 0.000 0.713 113 V HN 0.666 nan 8.190 nan 0.000 0.473 114 K N -1.046 119.164 120.400 -0.316 0.000 2.113 114 K HA -0.287 4.033 4.320 0.000 0.000 0.208 114 K C 1.901 178.257 176.600 -0.406 0.000 1.047 114 K CA 2.155 58.243 56.287 -0.332 0.000 0.928 114 K CB -1.148 31.160 32.500 -0.319 0.000 0.716 114 K HN 0.771 nan 8.250 nan 0.000 0.446 115 H N -0.324 118.600 119.070 -0.243 0.000 2.293 115 H HA -0.067 4.489 4.556 0.000 0.000 0.300 115 H C 2.378 177.528 175.328 -0.296 0.000 1.082 115 H CA 1.731 57.647 56.048 -0.221 0.000 1.308 115 H CB -0.099 29.644 29.762 -0.032 0.000 1.375 115 H HN 0.524 nan 8.280 nan 0.000 0.495 116 R N 1.058 121.364 120.500 -0.323 0.000 2.083 116 R HA -0.198 4.142 4.340 0.000 0.000 0.237 116 R C 2.550 178.716 176.300 -0.224 0.000 1.137 116 R CA 2.019 57.888 56.100 -0.384 0.000 0.951 116 R CB -0.350 29.346 30.300 -1.006 0.000 0.851 116 R HN 0.441 nan 8.270 nan 0.000 0.434 117 Q N 0.074 119.710 119.800 -0.274 0.000 2.197 117 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 117 Q C 1.999 177.890 176.000 -0.182 0.000 0.984 117 Q CA 1.996 57.681 55.803 -0.197 0.000 0.869 117 Q CB -0.701 27.917 28.738 -0.200 0.000 0.906 117 Q HN 0.698 nan 8.270 nan 0.000 0.426 118 A N -0.671 121.983 122.820 -0.276 0.000 2.132 118 A HA 0.595 4.915 4.320 0.000 0.000 0.213 118 A C 2.399 179.900 177.584 -0.139 0.000 1.154 118 A CA 1.303 53.150 52.037 -0.318 0.000 0.753 118 A CB -0.079 18.432 19.000 -0.815 0.000 0.826 118 A HN 0.979 nan 8.150 nan 0.000 0.469 119 A N -0.658 122.138 122.820 -0.040 0.000 2.063 119 A HA 0.421 4.741 4.320 0.000 0.000 0.211 119 A C 0.729 178.380 177.584 0.113 0.000 1.177 119 A CA 0.359 52.452 52.037 0.094 0.000 0.759 119 A CB -0.105 19.027 19.000 0.220 0.000 0.857 119 A HN 0.221 nan 8.150 nan 0.000 0.468 120 V N 1.098 121.074 119.914 0.103 0.000 2.455 120 V HA 0.473 4.593 4.120 0.000 0.000 0.273 120 V C 1.528 177.674 176.094 0.086 0.000 1.045 120 V CA 0.552 62.925 62.300 0.121 0.000 0.976 120 V CB 0.539 32.447 31.823 0.141 0.000 0.993 120 V HN 0.662 nan 8.190 nan 0.000 0.475 121 E N 3.322 123.577 120.200 0.091 0.000 2.112 121 E HA 0.016 4.366 4.350 0.000 0.000 0.190 121 E C 0.638 177.300 176.600 0.103 0.000 0.979 121 E CA 1.308 57.752 56.400 0.072 0.000 0.814 121 E CB 0.170 29.899 29.700 0.048 0.000 0.762 121 E HN 0.882 nan 8.360 nan 0.000 0.460 122 D N -2.124 118.374 120.400 0.163 0.000 2.706 122 D HA 0.433 5.073 4.640 0.000 0.000 0.227 122 D C -1.201 175.315 176.300 0.359 0.000 1.233 122 D CA 0.406 54.550 54.000 0.241 0.000 0.768 122 D CB 1.764 42.700 40.800 0.226 0.000 1.490 122 D HN 0.355 nan 8.370 nan 0.000 0.458 123 S N 1.582 117.464 115.700 0.305 0.000 2.625 123 S HA 0.876 5.346 4.470 0.000 0.000 0.271 123 S C -1.368 173.242 174.600 0.017 0.000 1.161 123 S CA -1.082 57.233 58.200 0.192 0.000 0.820 123 S CB 2.073 65.359 63.200 0.143 0.000 1.137 123 S HN 0.405 nan 8.310 nan 0.000 0.470 124 R N 0.131 120.509 120.500 -0.203 0.000 2.686 124 R HA 0.711 5.051 4.340 0.000 0.000 0.283 124 R C -1.815 174.380 176.300 -0.174 0.000 0.978 124 R CA -0.793 55.182 56.100 -0.208 0.000 0.897 124 R CB 1.442 31.547 30.300 -0.325 0.000 1.192 124 R HN 0.716 nan 8.270 nan 0.000 0.457 125 L N 3.492 124.648 121.223 -0.111 0.000 2.504 125 L HA 0.530 4.870 4.340 0.000 0.000 0.265 125 L C -1.386 175.443 176.870 -0.067 0.000 0.975 125 L CA -0.230 54.558 54.840 -0.086 0.000 0.864 125 L CB 1.080 43.113 42.059 -0.044 0.000 1.212 125 L HN 0.590 nan 8.230 nan 0.000 0.416 126 I N 3.873 124.406 120.570 -0.062 0.000 2.412 126 I HA 0.516 4.686 4.170 0.000 0.000 0.296 126 I C 0.057 176.177 176.117 0.004 0.000 0.987 126 I CA -0.739 60.543 61.300 -0.031 0.000 1.180 126 I CB 1.765 39.740 38.000 -0.043 0.000 1.340 126 I HN 0.605 nan 8.210 nan 0.000 0.455 127 R N 5.972 126.491 120.500 0.033 0.000 2.254 127 R HA 0.690 5.030 4.340 0.000 0.000 0.318 127 R C -1.819 174.502 176.300 0.035 0.000 1.031 127 R CA -0.278 55.858 56.100 0.059 0.000 0.905 127 R CB 0.929 31.296 30.300 0.111 0.000 1.050 127 R HN 0.475 nan 8.270 nan 0.000 0.456 128 L N 2.778 124.035 121.223 0.057 0.000 2.386 128 L HA 0.667 5.007 4.340 0.000 0.000 0.271 128 L C 0.185 177.082 176.870 0.045 0.000 0.993 128 L CA -0.869 53.991 54.840 0.033 0.000 0.819 128 L CB 1.123 43.195 42.059 0.023 0.000 1.294 128 L HN 0.866 nan 8.230 nan 0.000 0.414 129 K N 2.502 122.901 120.400 -0.002 0.000 2.263 129 K HA 0.640 4.960 4.320 0.000 0.000 0.282 129 K C -2.041 174.526 176.600 -0.055 0.000 1.089 129 K CA -1.516 54.769 56.287 -0.003 0.000 0.907 129 K CB -0.153 32.336 32.500 -0.019 0.000 1.148 129 K HN 0.660 nan 8.250 nan 0.000 0.470 130 P HA 0.230 nan 4.420 nan 0.000 0.267 130 P C -0.715 176.501 177.300 -0.139 0.000 1.200 130 P CA -0.176 62.767 63.100 -0.262 0.000 0.772 130 P CB 0.637 32.062 31.700 -0.458 0.000 0.855 131 L N 0.223 121.362 121.223 -0.140 0.000 2.256 131 L HA 0.652 4.993 4.340 0.000 0.000 0.261 131 L C 0.912 177.734 176.870 -0.080 0.000 1.022 131 L CA -1.377 53.410 54.840 -0.088 0.000 0.828 131 L CB 0.888 42.900 42.059 -0.078 0.000 1.374 131 L HN 0.219 nan 8.230 nan 0.000 0.436 132 K N 1.283 121.650 120.400 -0.054 0.000 2.383 132 K HA 0.443 4.763 4.320 0.000 0.000 0.286 132 K C -1.882 174.688 176.600 -0.050 0.000 1.051 132 K CA -1.244 55.017 56.287 -0.044 0.000 0.974 132 K CB -1.358 31.124 32.500 -0.030 0.000 0.968 132 K HN 0.483 nan 8.250 nan 0.000 0.475 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 133 P CB 0.000 31.672 31.700 -0.046 0.000 0.726