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_D 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 0.073 0.000 1.109 2 T CA 0.000 62.110 62.100 0.016 0.000 1.349 2 T CB 0.000 68.898 68.868 0.051 0.000 0.612 3 G N 0.983 109.799 108.800 0.027 0.000 2.719 3 G HA2 0.605 4.565 3.960 0.000 0.000 0.298 3 G HA3 0.605 4.565 3.960 0.000 0.000 0.298 3 G C -1.477 173.461 174.900 0.063 0.000 1.433 3 G CA -0.532 44.644 45.100 0.126 0.000 1.034 3 G HN 0.430 nan 8.290 nan 0.000 0.517 4 H N 2.411 121.515 119.070 0.057 0.000 2.581 4 H HA 0.427 4.983 4.556 0.000 0.000 0.308 4 H C 0.838 176.191 175.328 0.042 0.000 1.040 4 H CA -0.654 55.419 56.048 0.042 0.000 1.231 4 H CB 1.655 31.447 29.762 0.049 0.000 1.396 4 H HN 0.366 nan 8.280 nan 0.000 0.467 5 I N 0.594 121.219 120.570 0.091 0.000 3.300 5 I HA 0.180 4.350 4.170 0.000 0.000 0.279 5 I C 1.028 177.157 176.117 0.021 0.000 1.172 5 I CA 0.795 62.128 61.300 0.056 0.000 1.431 5 I CB 0.410 38.416 38.000 0.009 0.000 1.240 5 I HN 0.648 nan 8.210 nan 0.000 0.453 6 D N 1.674 122.069 120.400 -0.009 0.000 2.547 6 D HA 0.599 5.239 4.640 0.000 0.000 0.231 6 D C -2.432 173.832 176.300 -0.060 0.000 1.099 6 D CA -1.261 52.707 54.000 -0.053 0.000 0.901 6 D CB 0.847 41.603 40.800 -0.074 0.000 1.478 6 D HN -0.040 nan 8.370 nan 0.000 0.471 7 P HA 0.416 nan 4.420 nan 0.000 0.276 7 P C -0.170 177.088 177.300 -0.071 0.000 1.261 7 P CA -0.172 62.855 63.100 -0.121 0.000 0.800 7 P CB 0.607 32.132 31.700 -0.292 0.000 1.066 8 T N 0.265 114.811 114.554 -0.013 0.000 2.910 8 T HA 0.344 4.694 4.350 0.000 0.000 0.293 8 T C 1.630 176.375 174.700 0.075 0.000 1.015 8 T CA 0.106 62.221 62.100 0.025 0.000 1.094 8 T CB 0.951 69.843 68.868 0.040 0.000 0.968 8 T HN 0.563 nan 8.240 nan 0.000 0.521 9 K N 2.046 122.492 120.400 0.076 0.000 2.077 9 K HA -0.221 4.099 4.320 0.000 0.000 0.213 9 K C 2.322 178.996 176.600 0.123 0.000 1.051 9 K CA 2.533 58.888 56.287 0.112 0.000 0.929 9 K CB -1.430 31.111 32.500 0.067 0.000 0.715 9 K HN 0.633 nan 8.250 nan 0.000 0.451 10 E N -0.278 119.974 120.200 0.087 0.000 2.047 10 E HA -0.076 4.274 4.350 0.000 0.000 0.191 10 E C 2.321 178.982 176.600 0.102 0.000 0.987 10 E CA 1.133 57.578 56.400 0.076 0.000 0.799 10 E CB -0.591 29.141 29.700 0.053 0.000 0.752 10 E HN 0.507 nan 8.360 nan 0.000 0.449 11 V N 0.230 120.214 119.914 0.118 0.000 2.667 11 V HA -0.063 4.057 4.120 0.000 0.000 0.252 11 V C 1.920 178.159 176.094 0.241 0.000 1.065 11 V CA 1.255 63.638 62.300 0.139 0.000 1.083 11 V CB -0.554 31.331 31.823 0.104 0.000 0.692 11 V HN 0.350 nan 8.190 nan 0.000 0.468 12 F N 1.527 121.499 119.950 0.035 0.000 2.407 12 F HA 0.092 4.619 4.527 0.000 0.000 0.299 12 F C 2.154 178.017 175.800 0.104 0.000 1.097 12 F CA 0.491 58.514 58.000 0.037 0.000 1.422 12 F CB -0.585 38.407 39.000 -0.014 0.000 1.067 12 F HN 0.120 nan 8.300 nan 0.000 0.539 13 A N -0.115 122.781 122.820 0.126 0.000 1.872 13 A HA -0.181 4.139 4.320 0.000 0.000 0.214 13 A C 2.131 179.748 177.584 0.055 0.000 1.187 13 A CA 1.314 53.362 52.037 0.019 0.000 0.614 13 A CB -0.742 18.268 19.000 0.016 0.000 0.826 13 A HN 0.464 nan 8.150 nan 0.000 0.442 14 Q N -1.693 118.166 119.800 0.097 0.000 2.197 14 Q HA -0.222 4.118 4.340 0.000 0.000 0.207 14 Q C 1.820 177.880 176.000 0.099 0.000 0.984 14 Q CA 1.768 57.619 55.803 0.081 0.000 0.869 14 Q CB -0.353 28.438 28.738 0.088 0.000 0.906 14 Q HN 0.764 nan 8.270 nan 0.000 0.426 15 F N 1.224 121.185 119.950 0.019 0.000 2.060 15 F HA -0.164 4.363 4.527 0.000 0.000 0.295 15 F C 2.201 177.962 175.800 -0.065 0.000 1.120 15 F CA 1.441 59.445 58.000 0.006 0.000 1.205 15 F CB 0.065 39.150 39.000 0.140 0.000 0.986 15 F HN -0.140 nan 8.300 nan 0.000 0.470 16 R N 0.378 120.931 120.500 0.088 0.000 2.120 16 R HA -0.092 4.248 4.340 0.000 0.000 0.234 16 R C 2.373 178.616 176.300 -0.094 0.000 1.123 16 R CA 0.982 57.049 56.100 -0.054 0.000 0.975 16 R CB -0.965 29.264 30.300 -0.119 0.000 0.866 16 R HN 0.396 nan 8.270 nan 0.000 0.446 17 A N 1.918 124.700 122.820 -0.064 0.000 1.986 17 A HA -0.249 4.071 4.320 0.000 0.000 0.220 17 A C 2.027 179.562 177.584 -0.082 0.000 1.171 17 A CA 1.754 53.756 52.037 -0.058 0.000 0.640 17 A CB -0.628 18.353 19.000 -0.031 0.000 0.811 17 A HN 0.381 nan 8.150 nan 0.000 0.451 18 N N 0.394 119.017 118.700 -0.128 0.000 2.197 18 N HA -0.177 4.563 4.740 0.000 0.000 0.184 18 N C 0.247 175.671 175.510 -0.144 0.000 1.030 18 N CA 1.552 54.518 53.050 -0.139 0.000 0.851 18 N CB -0.258 38.123 38.487 -0.177 0.000 1.003 18 N HN 0.492 nan 8.380 nan 0.000 0.430 19 D N 0.367 120.649 120.400 -0.196 0.000 2.755 19 D HA -0.238 4.402 4.640 0.000 0.000 0.228 19 D C -0.732 175.512 176.300 -0.094 0.000 1.172 19 D CA 0.537 54.450 54.000 -0.145 0.000 0.630 19 D CB -1.961 38.777 40.800 -0.103 0.000 1.040 19 D HN 0.400 nan 8.370 nan 0.000 0.418 20 R N 0.211 120.655 120.500 -0.092 0.000 2.697 20 R HA 0.241 4.581 4.340 0.000 0.000 0.265 20 R C 0.722 176.994 176.300 -0.046 0.000 1.009 20 R CA -0.057 56.007 56.100 -0.060 0.000 1.099 20 R CB -0.039 30.229 30.300 -0.054 0.000 0.965 20 R HN 0.452 nan 8.270 nan 0.000 0.428 21 E N 0.440 120.624 120.200 -0.027 0.000 2.180 21 E HA 0.412 4.762 4.350 0.000 0.000 0.283 21 E C -0.226 176.372 176.600 -0.003 0.000 1.061 21 E CA 0.039 56.432 56.400 -0.011 0.000 0.861 21 E CB 0.332 30.029 29.700 -0.005 0.000 1.056 21 E HN 0.734 nan 8.360 nan 0.000 0.407 22 G N 4.253 113.058 108.800 0.009 0.000 2.428 22 G HA2 0.292 4.252 3.960 0.000 0.000 0.304 22 G HA3 0.292 4.252 3.960 0.000 0.000 0.304 22 G C -3.005 171.925 174.900 0.049 0.000 1.303 22 G CA -0.860 44.255 45.100 0.025 0.000 0.825 22 G HN 0.457 nan 8.290 nan 0.000 0.484 23 P HA 0.712 nan 4.420 nan 0.000 0.289 23 P C -0.626 176.758 177.300 0.140 0.000 1.300 23 P CA -0.710 62.456 63.100 0.110 0.000 0.828 23 P CB 1.911 33.685 31.700 0.123 0.000 1.235 24 I N -3.786 116.883 120.570 0.165 0.000 2.828 24 I HA 0.581 4.751 4.170 0.000 0.000 0.302 24 I C -0.595 175.625 176.117 0.173 0.000 1.101 24 I CA -0.929 60.481 61.300 0.183 0.000 1.031 24 I CB 2.488 40.550 38.000 0.103 0.000 1.231 24 I HN 0.305 nan 8.210 nan 0.000 0.427 28 N N 5.591 124.063 118.700 -0.379 0.000 2.443 28 N HA 0.602 5.342 4.740 0.000 0.000 0.269 28 N C -1.431 173.840 175.510 -0.397 0.000 0.985 28 N CA -0.301 52.444 53.050 -0.509 0.000 0.921 28 N CB 2.160 39.916 38.487 -1.218 0.000 1.195 28 N HN 0.570 nan 8.380 nan 0.000 0.492 29 L N 3.028 124.027 121.223 -0.373 0.000 2.324 29 L HA 0.474 4.814 4.340 0.000 0.000 0.274 29 L C -0.523 176.127 176.870 -0.368 0.000 1.012 29 L CA -0.790 53.715 54.840 -0.557 0.000 0.859 29 L CB 1.593 42.912 42.059 -1.233 0.000 1.224 29 L HN 0.026 nan 8.230 nan 0.000 0.429 30 V N 3.572 123.532 119.914 0.076 0.000 2.459 30 V HA 0.447 4.568 4.120 0.000 0.000 0.295 30 V C 0.055 176.412 176.094 0.439 0.000 1.029 30 V CA -0.620 61.832 62.300 0.253 0.000 0.874 30 V CB 2.247 34.155 31.823 0.143 0.000 0.985 30 V HN 0.658 nan 8.190 nan 0.000 0.438 31 R N 4.114 124.887 120.500 0.455 0.000 2.310 31 R HA 0.703 5.043 4.340 0.000 0.000 0.316 31 R C -0.604 175.781 176.300 0.143 0.000 1.004 31 R CA -0.456 55.806 56.100 0.270 0.000 0.900 31 R CB 1.050 31.439 30.300 0.149 0.000 1.152 31 R HN 0.741 nan 8.270 nan 0.000 0.513 32 L N 4.020 125.293 121.223 0.083 0.000 2.439 32 L HA 0.424 4.764 4.340 0.000 0.000 0.269 32 L C 0.793 177.706 176.870 0.071 0.000 1.179 32 L CA -0.402 54.475 54.840 0.062 0.000 0.828 32 L CB -0.090 41.984 42.059 0.025 0.000 1.106 32 L HN 0.817 nan 8.230 nan 0.000 0.467 33 R N 1.976 122.518 120.500 0.070 0.000 2.543 33 R HA 0.563 4.903 4.340 0.000 0.000 0.268 33 R C -2.122 174.213 176.300 0.060 0.000 1.067 33 R CA -0.962 55.171 56.100 0.056 0.000 1.142 33 R CB 0.183 30.512 30.300 0.048 0.000 1.110 33 R HN 0.534 nan 8.270 nan 0.000 0.549 34 P HA 0.041 nan 4.420 nan 0.000 0.220 34 P C -0.035 177.299 177.300 0.056 0.000 1.154 34 P CA 1.080 64.210 63.100 0.049 0.000 0.830 34 P CB 0.279 32.000 31.700 0.036 0.000 0.803 35 R N 0.501 121.034 120.500 0.055 0.000 2.246 35 R HA 0.746 5.086 4.340 0.000 0.000 0.332 35 R C 0.304 176.654 176.300 0.084 0.000 0.974 35 R CA -0.458 55.681 56.100 0.065 0.000 0.837 35 R CB -0.505 29.825 30.300 0.050 0.000 1.145 35 R HN 0.235 nan 8.270 nan 0.000 0.467 36 A N 1.262 124.157 122.820 0.125 0.000 2.507 36 A HA 0.523 4.843 4.320 0.000 0.000 0.235 36 A C 1.094 178.770 177.584 0.154 0.000 1.070 36 A CA 0.457 52.593 52.037 0.165 0.000 0.768 36 A CB 0.238 19.431 19.000 0.322 0.000 1.011 36 A HN 1.957 nan 8.150 nan 0.000 0.502 37 A N 1.479 124.340 122.820 0.069 0.000 3.041 37 A HA 0.528 4.848 4.320 0.000 0.000 0.307 37 A C -0.430 177.159 177.584 0.009 0.000 1.116 37 A CA -0.475 51.582 52.037 0.035 0.000 1.001 37 A CB -0.452 18.540 19.000 -0.013 0.000 1.112 37 A HN 0.641 nan 8.150 nan 0.000 0.556 38 Y N 1.346 121.654 120.300 0.014 0.000 2.597 38 Y HA 0.209 4.759 4.550 0.000 0.000 0.336 38 Y C -1.221 174.677 175.900 -0.004 0.000 1.216 38 Y CA -0.861 57.241 58.100 0.004 0.000 1.463 38 Y CB 0.008 38.478 38.460 0.016 0.000 1.303 38 Y HN 0.379 nan 8.280 nan 0.000 0.576 39 P HA 0.026 nan 4.420 nan 0.000 0.282 39 P C -0.585 176.781 177.300 0.111 0.000 1.286 39 P CA -0.162 62.983 63.100 0.075 0.000 0.777 39 P CB 0.381 32.104 31.700 0.037 0.000 1.184 44 T N 0.483 115.029 114.554 -0.014 0.000 2.788 44 T HA 0.606 4.956 4.350 0.000 0.000 0.280 44 T C 1.025 175.774 174.700 0.081 0.000 0.984 44 T CA 0.421 62.530 62.100 0.016 0.000 0.972 44 T CB 0.530 69.393 68.868 -0.009 0.000 1.039 44 T HN 0.820 nan 8.240 nan 0.000 0.530 45 T N -1.717 112.883 114.554 0.077 0.000 2.847 45 T HA 0.543 4.893 4.350 0.000 0.000 0.279 45 T C 1.701 176.475 174.700 0.124 0.000 0.984 45 T CA 0.124 62.276 62.100 0.086 0.000 0.988 45 T CB 0.846 69.752 68.868 0.064 0.000 1.040 45 T HN 0.697 nan 8.240 nan 0.000 0.528 46 G N 0.212 109.079 108.800 0.113 0.000 2.421 46 G HA2 0.031 3.991 3.960 0.000 0.000 0.216 46 G HA3 0.031 3.991 3.960 0.000 0.000 0.216 46 G C 1.774 176.764 174.900 0.150 0.000 1.171 46 G CA 0.682 45.861 45.100 0.131 0.000 0.775 46 G HN 1.098 nan 8.290 nan 0.000 0.543 47 A N 0.480 123.372 122.820 0.120 0.000 2.015 47 A HA 0.213 4.533 4.320 0.000 0.000 0.219 47 A C 2.344 180.010 177.584 0.138 0.000 1.163 47 A CA 2.343 54.458 52.037 0.130 0.000 0.646 47 A CB -0.680 18.381 19.000 0.101 0.000 0.806 47 A HN 0.544 nan 8.150 nan 0.000 0.448 48 E N -0.227 120.038 120.200 0.109 0.000 2.047 48 E HA 0.064 4.414 4.350 0.000 0.000 0.191 48 E C 2.303 178.963 176.600 0.100 0.000 0.987 48 E CA 1.773 58.220 56.400 0.079 0.000 0.799 48 E CB -1.156 28.574 29.700 0.049 0.000 0.752 48 E HN 0.967 nan 8.360 nan 0.000 0.449 49 A N -0.785 122.140 122.820 0.175 0.000 1.933 49 A HA -0.052 4.268 4.320 0.000 0.000 0.218 49 A C 2.270 179.966 177.584 0.188 0.000 1.175 49 A CA 1.716 53.903 52.037 0.250 0.000 0.628 49 A CB -0.687 18.528 19.000 0.358 0.000 0.814 49 A HN 0.640 nan 8.150 nan 0.000 0.444 50 Y N 0.260 120.606 120.300 0.076 0.000 2.163 50 Y HA -0.055 4.495 4.550 0.000 0.000 0.288 50 Y C 2.729 178.644 175.900 0.025 0.000 1.136 50 Y CA 1.376 59.518 58.100 0.069 0.000 1.147 50 Y CB -0.368 38.088 38.460 -0.007 0.000 0.987 50 Y HN 0.319 nan 8.280 nan 0.000 0.509 51 A N 0.393 123.299 122.820 0.144 0.000 1.978 51 A HA -0.209 4.111 4.320 0.000 0.000 0.220 51 A C 2.345 179.876 177.584 -0.088 0.000 1.170 51 A CA 1.770 53.819 52.037 0.021 0.000 0.636 51 A CB -1.456 17.567 19.000 0.039 0.000 0.810 51 A HN 0.610 nan 8.150 nan 0.000 0.448 52 A N -0.644 122.102 122.820 -0.123 0.000 1.842 52 A HA -0.185 4.135 4.320 0.000 0.000 0.217 52 A C 2.085 179.557 177.584 -0.186 0.000 1.206 52 A CA 1.895 53.767 52.037 -0.275 0.000 0.630 52 A CB -1.248 17.354 19.000 -0.663 0.000 0.839 52 A HN 0.863 nan 8.150 nan 0.000 0.447 53 Y N 1.129 121.259 120.300 -0.283 0.000 2.062 53 Y HA -0.283 4.267 4.550 0.000 0.000 0.273 53 Y C 2.453 178.168 175.900 -0.307 0.000 1.206 53 Y CA 1.709 59.642 58.100 -0.278 0.000 1.125 53 Y CB -1.157 37.052 38.460 -0.419 0.000 0.951 53 Y HN 0.216 nan 8.280 nan 0.000 0.501 54 G N 0.026 108.535 108.800 -0.485 0.000 2.459 54 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 54 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 54 G C 1.878 176.608 174.900 -0.283 0.000 1.183 54 G CA 1.100 45.905 45.100 -0.492 0.000 0.776 54 G HN 0.441 nan 8.290 nan 0.000 0.552 55 R N 0.144 120.533 120.500 -0.186 0.000 2.105 55 R HA -0.060 4.280 4.340 0.000 0.000 0.239 55 R C 2.098 178.336 176.300 -0.103 0.000 1.135 55 R CA 1.533 57.559 56.100 -0.124 0.000 0.967 55 R CB -0.158 30.083 30.300 -0.099 0.000 0.861 55 R HN 0.336 nan 8.270 nan 0.000 0.442 56 D N -0.389 119.952 120.400 -0.099 0.000 2.201 56 D HA -0.015 4.625 4.640 0.000 0.000 0.209 56 D C 2.153 178.408 176.300 -0.075 0.000 0.961 56 D CA 1.346 55.315 54.000 -0.052 0.000 0.861 56 D CB -0.097 40.711 40.800 0.013 0.000 0.997 56 D HN 0.262 nan 8.370 nan 0.000 0.486 57 S N 0.973 116.578 115.700 -0.157 0.000 2.383 57 S HA -0.013 4.457 4.470 0.000 0.000 0.227 57 S C 2.080 176.640 174.600 -0.067 0.000 1.026 57 S CA 1.681 59.787 58.200 -0.157 0.000 0.981 57 S CB -0.791 62.186 63.200 -0.372 0.000 0.818 57 S HN 0.207 nan 8.310 nan 0.000 0.472 58 G N 2.122 110.852 108.800 -0.117 0.000 2.628 58 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 58 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 58 G C -0.304 174.584 174.900 -0.021 0.000 1.240 58 G CA 1.497 46.553 45.100 -0.074 0.000 0.792 58 G HN 0.475 nan 8.290 nan 0.000 0.593 59 P HA -0.147 nan 4.420 nan 0.000 0.217 59 P C 2.204 179.521 177.300 0.028 0.000 1.158 59 P CA 1.692 64.793 63.100 0.002 0.000 0.887 59 P CB -0.283 31.418 31.700 0.000 0.000 0.792 60 V N -1.182 118.763 119.914 0.053 0.000 2.223 60 V HA -0.295 3.825 4.120 0.000 0.000 0.244 60 V C 2.437 178.588 176.094 0.095 0.000 1.045 60 V CA 2.363 64.715 62.300 0.087 0.000 1.000 60 V CB -1.673 30.240 31.823 0.150 0.000 0.635 60 V HN 0.114 nan 8.190 nan 0.000 0.445 61 F N 1.174 121.195 119.950 0.118 0.000 2.120 61 F HA -0.272 4.255 4.527 0.000 0.000 0.300 61 F C 2.606 178.439 175.800 0.056 0.000 1.095 61 F CA 2.373 60.450 58.000 0.129 0.000 1.249 61 F CB -1.019 38.063 39.000 0.136 0.000 0.995 61 F HN 0.543 nan 8.300 nan 0.000 0.480 62 E N 0.370 120.583 120.200 0.022 0.000 2.085 62 E HA -0.287 4.063 4.350 0.000 0.000 0.194 62 E C 2.209 178.819 176.600 0.017 0.000 0.994 62 E CA 1.600 58.001 56.400 0.002 0.000 0.801 62 E CB -1.156 28.541 29.700 -0.006 0.000 0.743 62 E HN 0.703 nan 8.360 nan 0.000 0.453 63 R N -0.632 119.887 120.500 0.031 0.000 2.075 63 R HA 0.060 4.400 4.340 0.000 0.000 0.232 63 R C 2.323 178.651 176.300 0.045 0.000 1.126 63 R CA 1.321 57.441 56.100 0.034 0.000 0.963 63 R CB -0.298 30.024 30.300 0.037 0.000 0.858 63 R HN 0.457 nan 8.270 nan 0.000 0.435 64 L N -0.421 120.842 121.223 0.067 0.000 2.591 64 L HA 0.184 4.524 4.340 0.000 0.000 0.228 64 L C 0.925 177.857 176.870 0.104 0.000 1.133 64 L CA 0.561 55.455 54.840 0.089 0.000 0.880 64 L CB 0.479 42.604 42.059 0.111 0.000 1.033 64 L HN 0.625 nan 8.230 nan 0.000 0.450 65 G N -0.066 108.772 108.800 0.063 0.000 2.131 65 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 65 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 65 G C 0.518 175.397 174.900 -0.035 0.000 0.990 65 G CA -0.235 44.882 45.100 0.028 0.000 0.671 65 G HN 0.488 nan 8.290 nan 0.000 0.521 66 G N 0.108 108.851 108.800 -0.096 0.000 2.483 66 G HA2 0.593 4.553 3.960 0.000 0.000 0.248 66 G HA3 0.593 4.553 3.960 0.000 0.000 0.248 66 G C 0.070 174.799 174.900 -0.285 0.000 1.248 66 G CA 0.481 45.296 45.100 -0.474 0.000 0.838 66 G HN 1.164 nan 8.290 nan 0.000 0.566 67 K N 0.352 120.567 120.400 -0.309 0.000 2.525 67 K HA 0.429 4.749 4.320 0.000 0.000 0.254 67 K C -1.622 174.913 176.600 -0.108 0.000 0.934 67 K CA -0.904 55.293 56.287 -0.149 0.000 0.802 67 K CB 2.148 34.596 32.500 -0.086 0.000 1.295 67 K HN 0.202 nan 8.250 nan 0.000 0.433 68 V N 3.978 123.871 119.914 -0.035 0.000 2.387 68 V HA 0.001 4.121 4.120 0.000 0.000 0.260 68 V C 1.233 177.374 176.094 0.079 0.000 1.054 68 V CA -0.225 62.108 62.300 0.055 0.000 0.967 68 V CB 0.918 32.761 31.823 0.033 0.000 1.036 68 V HN 0.732 nan 8.190 nan 0.000 0.481 69 V N 4.988 124.984 119.914 0.137 0.000 2.302 69 V HA 0.007 4.127 4.120 0.000 0.000 0.243 69 V C 0.513 176.772 176.094 0.274 0.000 1.036 69 V CA 1.235 63.642 62.300 0.178 0.000 1.020 69 V CB -0.043 31.907 31.823 0.211 0.000 0.657 69 V HN 0.877 nan 8.190 nan 0.000 0.453 70 W N 0.075 121.445 121.300 0.116 0.000 3.031 70 W HA 0.619 5.279 4.660 -0.000 0.000 0.337 70 W C -1.023 175.589 176.519 0.156 0.000 1.187 70 W CA -0.641 56.771 57.345 0.112 0.000 1.166 70 W CB 1.362 30.884 29.460 0.103 0.000 1.437 70 W HN 0.079 nan 8.180 nan 0.000 0.551 71 Q N 3.728 122.874 119.800 -1.090 0.000 2.430 71 Q HA 0.526 4.866 4.340 0.000 0.000 0.253 71 Q C -1.442 173.873 176.000 -1.141 0.000 0.945 71 Q CA -0.526 54.658 55.803 -1.032 0.000 0.964 71 Q CB 1.301 29.847 28.738 -0.320 0.000 1.460 71 Q HN 0.862 nan 8.270 nan 0.000 0.428 72 G N 1.752 109.921 108.800 -1.051 0.000 2.714 72 G HA2 0.501 4.461 3.960 0.000 0.000 0.292 72 G HA3 0.501 4.461 3.960 0.000 0.000 0.292 72 G C -1.616 173.167 174.900 -0.194 0.000 1.308 72 G CA -0.553 44.273 45.100 -0.456 0.000 0.964 72 G HN 0.530 nan 8.290 nan 0.000 0.484 73 Q N -0.061 119.686 119.800 -0.089 0.000 2.307 73 Q HA 0.394 4.734 4.340 0.000 0.000 0.262 73 Q C -1.089 174.938 176.000 0.044 0.000 0.961 73 Q CA -0.818 54.964 55.803 -0.036 0.000 0.882 73 Q CB 1.581 30.286 28.738 -0.054 0.000 1.264 73 Q HN 0.434 nan 8.270 nan 0.000 0.446 74 F N 3.677 123.612 119.950 -0.025 0.000 2.578 74 F HA -0.043 4.484 4.527 0.000 0.000 0.381 74 F C 0.599 176.400 175.800 0.002 0.000 1.069 74 F CA 1.150 59.164 58.000 0.023 0.000 1.231 74 F CB 0.576 39.588 39.000 0.020 0.000 1.086 74 F HN 0.739 nan 8.300 nan 0.000 0.564 75 E N 3.764 123.644 120.200 -0.533 0.000 2.279 75 E HA 0.163 4.513 4.350 0.000 0.000 0.199 75 E C -0.786 175.530 176.600 -0.472 0.000 0.893 75 E CA 0.025 56.230 56.400 -0.326 0.000 0.978 75 E CB 0.583 30.168 29.700 -0.192 0.000 0.964 75 E HN 0.479 nan 8.360 nan 0.000 0.486 79 I N 0.658 121.259 120.570 0.051 0.000 2.436 79 I HA 0.694 4.864 4.170 0.000 0.000 0.289 79 I C 0.219 176.382 176.117 0.076 0.000 1.010 79 I CA -0.050 61.281 61.300 0.052 0.000 1.098 79 I CB 1.571 39.595 38.000 0.040 0.000 1.266 79 I HN 0.315 nan 8.210 nan 0.000 0.434 80 G N 6.290 115.132 108.800 0.070 0.000 2.351 80 G HA2 0.095 4.055 3.960 0.000 0.000 0.353 80 G HA3 0.095 4.055 3.960 0.000 0.000 0.353 80 G C -3.161 171.780 174.900 0.068 0.000 1.358 80 G CA -1.034 44.116 45.100 0.084 0.000 0.995 80 G HN 0.445 nan 8.290 nan 0.000 0.611 81 P HA 0.503 nan 4.420 nan 0.000 0.276 81 P C 0.952 178.265 177.300 0.022 0.000 1.243 81 P CA 0.735 63.854 63.100 0.031 0.000 0.768 81 P CB 1.007 32.719 31.700 0.019 0.000 0.856 82 Q N 2.390 122.198 119.800 0.013 0.000 2.181 82 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 82 Q C 1.970 177.940 176.000 -0.050 0.000 0.980 82 Q CA 2.876 58.684 55.803 0.009 0.000 0.862 82 Q CB -1.927 26.816 28.738 0.008 0.000 0.905 82 Q HN 0.718 nan 8.270 nan 0.000 0.429 83 D N 1.169 121.521 120.400 -0.081 0.000 2.126 83 D HA -0.162 4.478 4.640 0.000 0.000 0.190 83 D C 1.118 177.265 176.300 -0.255 0.000 1.001 83 D CA 1.113 55.020 54.000 -0.155 0.000 0.841 83 D CB -0.500 40.230 40.800 -0.118 0.000 0.949 83 D HN 0.815 nan 8.370 nan 0.000 0.446 84 E N 0.954 121.025 120.200 -0.215 0.000 2.465 84 E HA 0.328 4.678 4.350 0.000 0.000 0.260 84 E C -0.338 176.008 176.600 -0.423 0.000 0.980 84 E CA 0.449 56.622 56.400 -0.379 0.000 0.927 84 E CB 0.424 30.017 29.700 -0.178 0.000 0.934 84 E HN 0.838 nan 8.360 nan 0.000 0.459 85 H N 2.286 120.779 119.070 -0.962 0.000 3.154 85 H HA 0.213 4.769 4.556 0.000 0.000 0.330 85 H C -2.063 172.536 175.328 -1.214 0.000 1.033 85 H CA -1.409 53.958 56.048 -1.134 0.000 1.393 85 H CB -0.654 28.678 29.762 -0.716 0.000 1.951 85 H HN 0.450 nan 8.280 nan 0.000 0.466 86 W N 3.386 124.208 121.300 -0.796 0.000 2.496 86 W HA 0.397 5.057 4.660 0.000 0.000 0.327 86 W C 0.521 176.799 176.519 -0.401 0.000 1.086 86 W CA -0.578 56.561 57.345 -0.344 0.000 1.222 86 W CB 1.514 30.921 29.460 -0.087 0.000 1.304 86 W HN 0.544 nan 8.180 nan 0.000 0.547 87 D N 0.333 120.755 120.400 0.036 0.000 2.327 87 D HA 0.001 4.641 4.640 0.000 0.000 0.205 87 D C -0.179 176.107 176.300 -0.024 0.000 0.989 87 D CA 1.131 55.106 54.000 -0.042 0.000 0.873 87 D CB 0.342 41.159 40.800 0.028 0.000 0.955 87 D HN 0.339 nan 8.370 nan 0.000 0.515 88 H N -1.156 117.963 119.070 0.081 0.000 2.856 88 H HA 0.459 5.015 4.556 0.000 0.000 0.355 88 H C -1.063 174.398 175.328 0.221 0.000 1.079 88 H CA -0.561 55.562 56.048 0.125 0.000 1.240 88 H CB 2.123 31.931 29.762 0.076 0.000 1.701 88 H HN -0.343 nan 8.280 nan 0.000 0.527 89 V N 4.801 124.897 119.914 0.305 0.000 2.525 89 V HA 0.577 4.697 4.120 0.000 0.000 0.299 89 V C -1.134 175.110 176.094 0.250 0.000 1.034 89 V CA -0.837 61.604 62.300 0.236 0.000 0.863 89 V CB 0.612 32.574 31.823 0.233 0.000 0.999 89 V HN 0.708 nan 8.190 nan 0.000 0.423 90 F N 3.054 123.084 119.950 0.133 0.000 2.719 90 F HA 0.803 5.330 4.527 0.000 0.000 0.309 90 F C -1.597 174.404 175.800 0.335 0.000 1.138 90 F CA -1.364 56.715 58.000 0.131 0.000 0.943 90 F CB 1.444 40.467 39.000 0.039 0.000 1.304 90 F HN 0.259 nan 8.300 nan 0.000 0.445 91 I N 2.471 123.356 120.570 0.526 0.000 2.382 91 I HA 0.679 4.849 4.170 0.000 0.000 0.286 91 I C -0.353 175.964 176.117 0.333 0.000 1.002 91 I CA -0.940 60.576 61.300 0.361 0.000 1.135 91 I CB 1.632 39.893 38.000 0.435 0.000 1.288 91 I HN 0.964 nan 8.210 nan 0.000 0.448 92 A N 4.240 127.218 122.820 0.262 0.000 2.306 92 A HA 0.583 4.903 4.320 0.000 0.000 0.314 92 A C -0.400 177.171 177.584 -0.021 0.000 1.164 92 A CA -0.439 51.700 52.037 0.169 0.000 0.822 92 A CB 1.251 20.440 19.000 0.316 0.000 1.130 92 A HN 0.585 nan 8.150 nan 0.000 0.496 93 E N 1.174 121.227 120.200 -0.245 0.000 2.183 93 E HA 0.607 4.957 4.350 0.000 0.000 0.271 93 E C -1.979 174.405 176.600 -0.360 0.000 0.919 93 E CA -0.317 55.874 56.400 -0.347 0.000 0.781 93 E CB 1.245 30.712 29.700 -0.389 0.000 1.140 93 E HN 0.534 nan 8.360 nan 0.000 0.402 94 Y N 3.062 123.371 120.300 0.015 0.000 2.485 94 Y HA 0.434 4.984 4.550 0.000 0.000 0.345 94 Y C -1.420 174.520 175.900 0.067 0.000 0.998 94 Y CA -2.417 55.740 58.100 0.096 0.000 1.059 94 Y CB 2.688 41.280 38.460 0.221 0.000 1.234 94 Y HN 0.428 nan 8.280 nan 0.000 0.461 95 P HA 0.012 nan 4.420 nan 0.000 0.236 95 P C -0.591 176.787 177.300 0.130 0.000 1.177 95 P CA 0.709 63.886 63.100 0.129 0.000 0.773 95 P CB 0.647 32.406 31.700 0.098 0.000 0.878 96 S N -2.788 113.015 115.700 0.173 0.000 2.552 96 S HA 0.189 4.659 4.470 0.000 0.000 0.272 96 S C 0.361 175.037 174.600 0.128 0.000 1.150 96 S CA -0.699 57.569 58.200 0.113 0.000 0.849 96 S CB 1.471 64.721 63.200 0.084 0.000 1.113 96 S HN -0.211 nan 8.310 nan 0.000 0.458 97 V N 1.310 121.245 119.914 0.034 0.000 2.568 97 V HA -0.114 4.006 4.120 0.000 0.000 0.253 97 V C 2.506 178.684 176.094 0.141 0.000 1.072 97 V CA 2.750 65.054 62.300 0.006 0.000 1.084 97 V CB -0.988 30.704 31.823 -0.217 0.000 0.676 97 V HN 1.060 nan 8.190 nan 0.000 0.469 98 A N -0.495 122.379 122.820 0.090 0.000 1.929 98 A HA 0.015 4.335 4.320 0.000 0.000 0.216 98 A C 2.418 180.071 177.584 0.116 0.000 1.176 98 A CA 1.766 53.856 52.037 0.088 0.000 0.628 98 A CB -0.808 18.222 19.000 0.049 0.000 0.816 98 A HN 0.701 nan 8.150 nan 0.000 0.444 99 A N -0.968 121.938 122.820 0.143 0.000 1.883 99 A HA -0.103 4.217 4.320 0.000 0.000 0.217 99 A C 2.066 179.735 177.584 0.142 0.000 1.186 99 A CA 1.647 53.779 52.037 0.159 0.000 0.624 99 A CB -0.794 18.341 19.000 0.225 0.000 0.822 99 A HN 0.636 nan 8.150 nan 0.000 0.444 100 F N 0.403 120.343 119.950 -0.017 0.000 2.095 100 F HA -0.182 4.345 4.527 0.000 0.000 0.298 100 F C 2.344 178.091 175.800 -0.089 0.000 1.104 100 F CA 2.059 59.930 58.000 -0.214 0.000 1.232 100 F CB -0.249 38.630 39.000 -0.202 0.000 0.987 100 F HN 0.043 nan 8.300 nan 0.000 0.475 101 V N 0.116 120.191 119.914 0.268 0.000 2.287 101 V HA -0.226 3.894 4.120 0.000 0.000 0.248 101 V C 1.455 177.541 176.094 -0.014 0.000 1.053 101 V CA 1.395 63.790 62.300 0.157 0.000 1.027 101 V CB -0.563 31.329 31.823 0.114 0.000 0.646 101 V HN 0.206 nan 8.190 nan 0.000 0.447 105 R N 0.971 121.407 120.500 -0.108 0.000 2.290 105 R HA 0.099 4.439 4.340 0.000 0.000 0.197 105 R C 0.498 176.801 176.300 0.004 0.000 0.913 105 R CA -0.010 56.076 56.100 -0.023 0.000 1.040 105 R CB 0.366 30.658 30.300 -0.013 0.000 0.992 105 R HN 0.116 nan 8.270 nan 0.000 0.500 106 D N 1.696 122.100 120.400 0.007 0.000 2.450 106 D HA 0.003 4.643 4.640 0.000 0.000 0.247 106 D C -1.485 174.866 176.300 0.086 0.000 1.162 106 D CA -2.047 51.984 54.000 0.052 0.000 0.879 106 D CB 1.276 42.121 40.800 0.075 0.000 1.163 106 D HN -0.158 nan 8.370 nan 0.000 0.472 107 P HA -0.257 nan 4.420 nan 0.000 0.221 107 P C 1.591 178.930 177.300 0.066 0.000 1.160 107 P CA 1.177 64.309 63.100 0.053 0.000 0.933 107 P CB 0.081 31.803 31.700 0.037 0.000 0.793 108 V N -1.848 118.109 119.914 0.072 0.000 2.295 108 V HA -0.273 3.847 4.120 0.000 0.000 0.246 108 V C 2.453 178.596 176.094 0.081 0.000 1.049 108 V CA 1.951 64.289 62.300 0.064 0.000 1.024 108 V CB -1.540 30.319 31.823 0.059 0.000 0.648 108 V HN 0.026 nan 8.190 nan 0.000 0.447 109 Y N 1.010 121.320 120.300 0.016 0.000 2.070 109 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 109 Y C 2.911 178.810 175.900 -0.002 0.000 1.148 109 Y CA 2.011 60.124 58.100 0.022 0.000 1.125 109 Y CB -0.219 38.240 38.460 -0.002 0.000 0.975 109 Y HN -0.005 nan 8.280 nan 0.000 0.492 110 R N -0.262 120.402 120.500 0.272 0.000 2.140 110 R HA -0.290 4.050 4.340 0.000 0.000 0.250 110 R C 2.414 178.726 176.300 0.020 0.000 1.150 110 R CA 2.198 58.387 56.100 0.148 0.000 0.966 110 R CB -0.742 29.610 30.300 0.087 0.000 0.869 110 R HN 0.638 nan 8.270 nan 0.000 0.445 111 E N 0.349 120.547 120.200 -0.004 0.000 2.072 111 E HA -0.026 4.324 4.350 0.000 0.000 0.190 111 E C 1.844 178.373 176.600 -0.117 0.000 0.982 111 E CA 1.118 57.484 56.400 -0.056 0.000 0.803 111 E CB -0.505 29.180 29.700 -0.026 0.000 0.755 111 E HN 0.540 nan 8.360 nan 0.000 0.453 112 A N 0.355 123.117 122.820 -0.096 0.000 2.119 112 A HA 0.346 4.666 4.320 0.000 0.000 0.217 112 A C 2.656 180.105 177.584 -0.226 0.000 1.153 112 A CA 1.672 53.672 52.037 -0.061 0.000 0.692 112 A CB -0.647 18.331 19.000 -0.038 0.000 0.799 112 A HN 1.065 nan 8.150 nan 0.000 0.458 113 V N -0.825 118.863 119.914 -0.377 0.000 2.871 113 V HA -0.001 4.119 4.120 0.000 0.000 0.256 113 V C 2.584 178.445 176.094 -0.388 0.000 1.082 113 V CA 2.677 64.666 62.300 -0.518 0.000 1.105 113 V CB -1.459 30.200 31.823 -0.274 0.000 0.713 113 V HN 0.560 nan 8.190 nan 0.000 0.473 114 K N -0.419 119.796 120.400 -0.308 0.000 2.113 114 K HA -0.284 4.036 4.320 0.000 0.000 0.208 114 K C 2.026 178.386 176.600 -0.400 0.000 1.047 114 K CA 1.926 58.019 56.287 -0.324 0.000 0.928 114 K CB -1.203 31.110 32.500 -0.310 0.000 0.716 114 K HN 0.867 nan 8.250 nan 0.000 0.446 115 H N -0.303 118.622 119.070 -0.241 0.000 2.293 115 H HA -0.072 4.485 4.556 0.000 0.000 0.300 115 H C 2.374 177.524 175.328 -0.297 0.000 1.082 115 H CA 1.753 57.667 56.048 -0.224 0.000 1.308 115 H CB -0.094 29.649 29.762 -0.033 0.000 1.375 115 H HN 0.521 nan 8.280 nan 0.000 0.495 116 R N 1.066 121.376 120.500 -0.317 0.000 2.091 116 R HA -0.194 4.146 4.340 0.000 0.000 0.238 116 R C 2.549 178.717 176.300 -0.220 0.000 1.136 116 R CA 1.966 57.841 56.100 -0.375 0.000 0.959 116 R CB -0.331 29.380 30.300 -0.982 0.000 0.856 116 R HN 0.444 nan 8.270 nan 0.000 0.437 117 Q N 0.103 119.742 119.800 -0.269 0.000 2.197 117 Q HA -0.115 4.225 4.340 0.000 0.000 0.207 117 Q C 2.015 177.907 176.000 -0.179 0.000 0.984 117 Q CA 2.001 57.687 55.803 -0.194 0.000 0.869 117 Q CB -0.720 27.900 28.738 -0.196 0.000 0.906 117 Q HN 0.695 nan 8.270 nan 0.000 0.426 118 A N -0.629 122.026 122.820 -0.275 0.000 2.132 118 A HA 0.585 4.905 4.320 0.000 0.000 0.213 118 A C 2.399 179.898 177.584 -0.141 0.000 1.154 118 A CA 1.332 53.177 52.037 -0.320 0.000 0.753 118 A CB -0.094 18.411 19.000 -0.825 0.000 0.826 118 A HN 0.988 nan 8.150 nan 0.000 0.469 119 A N -0.696 122.099 122.820 -0.041 0.000 2.063 119 A HA 0.426 4.746 4.320 0.000 0.000 0.211 119 A C 0.719 178.370 177.584 0.112 0.000 1.177 119 A CA 0.345 52.437 52.037 0.092 0.000 0.759 119 A CB -0.081 19.048 19.000 0.216 0.000 0.857 119 A HN 0.219 nan 8.150 nan 0.000 0.468 120 V N 1.323 121.299 119.914 0.103 0.000 2.432 120 V HA 0.091 4.211 4.120 0.000 0.000 0.271 120 V C 1.206 177.352 176.094 0.086 0.000 1.046 120 V CA 0.030 62.403 62.300 0.121 0.000 0.945 120 V CB 1.101 33.009 31.823 0.141 0.000 0.992 120 V HN 0.678 nan 8.190 nan 0.000 0.471 121 E N 2.771 123.026 120.200 0.091 0.000 2.112 121 E HA -0.035 4.315 4.350 0.000 0.000 0.190 121 E C 0.137 176.799 176.600 0.103 0.000 0.979 121 E CA 0.780 57.223 56.400 0.073 0.000 0.814 121 E CB 0.469 30.199 29.700 0.050 0.000 0.762 121 E HN 0.863 nan 8.360 nan 0.000 0.460 122 D N -1.643 118.854 120.400 0.163 0.000 2.769 122 D HA 0.430 5.070 4.640 0.000 0.000 0.219 122 D C -1.577 174.937 176.300 0.356 0.000 1.245 122 D CA 0.053 54.197 54.000 0.241 0.000 0.801 122 D CB 1.614 42.550 40.800 0.226 0.000 1.598 122 D HN 0.108 nan 8.370 nan 0.000 0.485 123 S N 1.835 117.708 115.700 0.288 0.000 2.599 123 S HA 0.942 5.412 4.470 0.000 0.000 0.287 123 S C -0.763 173.847 174.600 0.016 0.000 1.105 123 S CA -0.849 57.453 58.200 0.171 0.000 0.899 123 S CB 1.524 64.803 63.200 0.131 0.000 1.100 123 S HN 0.319 nan 8.310 nan 0.000 0.482 124 R N 0.479 120.860 120.500 -0.197 0.000 2.686 124 R HA 0.721 5.061 4.340 0.000 0.000 0.283 124 R C -1.954 174.241 176.300 -0.175 0.000 0.978 124 R CA -0.832 55.143 56.100 -0.209 0.000 0.897 124 R CB 1.314 31.419 30.300 -0.326 0.000 1.192 124 R HN 0.612 nan 8.270 nan 0.000 0.457 125 L N 3.553 124.709 121.223 -0.112 0.000 2.504 125 L HA 0.537 4.877 4.340 0.000 0.000 0.265 125 L C -1.384 175.444 176.870 -0.070 0.000 0.975 125 L CA -0.254 54.533 54.840 -0.088 0.000 0.864 125 L CB 1.130 43.161 42.059 -0.046 0.000 1.212 125 L HN 0.594 nan 8.230 nan 0.000 0.416 126 I N 3.997 124.528 120.570 -0.065 0.000 2.404 126 I HA 0.511 4.681 4.170 0.000 0.000 0.293 126 I C 0.047 176.165 176.117 0.001 0.000 0.992 126 I CA -0.754 60.525 61.300 -0.034 0.000 1.149 126 I CB 1.778 39.751 38.000 -0.046 0.000 1.315 126 I HN 0.609 nan 8.210 nan 0.000 0.446 127 R N 6.934 127.451 120.500 0.029 0.000 2.254 127 R HA 0.673 5.013 4.340 0.000 0.000 0.318 127 R C -1.737 174.582 176.300 0.032 0.000 1.031 127 R CA -0.242 55.890 56.100 0.054 0.000 0.905 127 R CB 0.652 31.014 30.300 0.103 0.000 1.050 127 R HN 0.633 nan 8.270 nan 0.000 0.456 128 L N 3.375 124.630 121.223 0.055 0.000 2.386 128 L HA 0.484 4.824 4.340 0.000 0.000 0.271 128 L C -0.192 176.704 176.870 0.043 0.000 0.993 128 L CA -0.739 54.120 54.840 0.031 0.000 0.819 128 L CB 1.990 44.063 42.059 0.023 0.000 1.294 128 L HN 0.721 nan 8.230 nan 0.000 0.414 129 K N 3.864 124.262 120.400 -0.004 0.000 2.250 129 K HA 0.498 4.818 4.320 0.000 0.000 0.280 129 K C -2.435 174.131 176.600 -0.057 0.000 1.098 129 K CA -1.548 54.736 56.287 -0.006 0.000 0.916 129 K CB -0.475 32.013 32.500 -0.021 0.000 1.209 129 K HN 0.416 nan 8.250 nan 0.000 0.461 130 P HA 0.226 nan 4.420 nan 0.000 0.267 130 P C -0.711 176.504 177.300 -0.142 0.000 1.200 130 P CA -0.172 62.769 63.100 -0.265 0.000 0.772 130 P CB 0.649 32.071 31.700 -0.463 0.000 0.855 131 L N 0.217 121.355 121.223 -0.142 0.000 2.256 131 L HA 0.652 4.992 4.340 0.000 0.000 0.261 131 L C 0.929 177.751 176.870 -0.081 0.000 1.022 131 L CA -1.381 53.406 54.840 -0.089 0.000 0.828 131 L CB 0.799 42.812 42.059 -0.078 0.000 1.374 131 L HN 0.219 nan 8.230 nan 0.000 0.436 132 K N 1.228 121.595 120.400 -0.055 0.000 2.379 132 K HA 0.431 4.751 4.320 0.000 0.000 0.284 132 K C -1.899 174.670 176.600 -0.051 0.000 1.044 132 K CA -1.204 55.056 56.287 -0.045 0.000 0.974 132 K CB -1.390 31.092 32.500 -0.030 0.000 0.962 132 K HN 0.483 nan 8.250 nan 0.000 0.474 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 133 P CB 0.000 31.673 31.700 -0.045 0.000 0.726