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_B 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 0.000 174.745 174.700 0.075 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.898 68.868 0.050 0.000 0.612 3 G N 1.530 110.349 108.800 0.031 0.000 2.719 3 G HA2 0.589 4.548 3.960 -0.001 0.000 0.298 3 G HA3 0.589 4.548 3.960 -0.001 0.000 0.298 3 G C -1.645 173.296 174.900 0.069 0.000 1.433 3 G CA -0.577 44.601 45.100 0.130 0.000 1.034 3 G HN 0.463 nan 8.290 nan 0.000 0.517 4 H N 2.470 121.574 119.070 0.057 0.000 2.623 4 H HA 0.421 4.976 4.556 -0.001 0.000 0.299 4 H C 0.856 176.209 175.328 0.042 0.000 1.052 4 H CA -0.652 55.421 56.048 0.042 0.000 1.231 4 H CB 1.595 31.387 29.762 0.049 0.000 1.389 4 H HN 0.370 nan 8.280 nan 0.000 0.469 5 I N 0.578 121.203 120.570 0.092 0.000 3.300 5 I HA 0.179 4.348 4.170 -0.001 0.000 0.279 5 I C 1.047 177.177 176.117 0.021 0.000 1.172 5 I CA 0.802 62.136 61.300 0.057 0.000 1.431 5 I CB 0.399 38.405 38.000 0.010 0.000 1.240 5 I HN 0.642 nan 8.210 nan 0.000 0.453 6 D N 1.684 122.079 120.400 -0.008 0.000 2.547 6 D HA 0.600 5.239 4.640 -0.001 0.000 0.231 6 D C -2.449 173.817 176.300 -0.058 0.000 1.099 6 D CA -1.270 52.700 54.000 -0.051 0.000 0.901 6 D CB 0.862 41.619 40.800 -0.072 0.000 1.478 6 D HN -0.039 nan 8.370 nan 0.000 0.471 7 P HA 0.414 nan 4.420 nan 0.000 0.276 7 P C -0.155 177.104 177.300 -0.068 0.000 1.252 7 P CA -0.180 62.849 63.100 -0.118 0.000 0.802 7 P CB 0.643 32.171 31.700 -0.287 0.000 1.035 8 T N 0.397 114.944 114.554 -0.011 0.000 2.910 8 T HA 0.329 4.678 4.350 -0.001 0.000 0.293 8 T C 1.654 176.400 174.700 0.078 0.000 1.015 8 T CA 0.129 62.245 62.100 0.026 0.000 1.094 8 T CB 0.882 69.775 68.868 0.040 0.000 0.968 8 T HN 0.566 nan 8.240 nan 0.000 0.521 9 K N 2.112 122.560 120.400 0.078 0.000 2.052 9 K HA -0.224 4.095 4.320 -0.001 0.000 0.215 9 K C 2.330 179.004 176.600 0.123 0.000 1.053 9 K CA 2.546 58.900 56.287 0.112 0.000 0.934 9 K CB -1.445 31.096 32.500 0.067 0.000 0.717 9 K HN 0.634 nan 8.250 nan 0.000 0.450 10 E N -0.293 119.959 120.200 0.087 0.000 2.047 10 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 10 E C 2.317 178.977 176.600 0.100 0.000 0.987 10 E CA 1.139 57.584 56.400 0.075 0.000 0.799 10 E CB -0.562 29.169 29.700 0.053 0.000 0.752 10 E HN 0.508 nan 8.360 nan 0.000 0.449 11 V N 0.263 120.247 119.914 0.117 0.000 2.719 11 V HA -0.060 4.059 4.120 -0.001 0.000 0.252 11 V C 1.915 178.152 176.094 0.239 0.000 1.065 11 V CA 1.238 63.621 62.300 0.137 0.000 1.086 11 V CB -0.554 31.330 31.823 0.102 0.000 0.700 11 V HN 0.342 nan 8.190 nan 0.000 0.467 12 F N 1.688 121.659 119.950 0.035 0.000 2.259 12 F HA 0.054 4.580 4.527 -0.001 0.000 0.298 12 F C 2.233 178.098 175.800 0.107 0.000 1.088 12 F CA 0.594 58.617 58.000 0.038 0.000 1.358 12 F CB -0.732 38.262 39.000 -0.010 0.000 1.040 12 F HN 0.121 nan 8.300 nan 0.000 0.505 13 A N 0.165 123.060 122.820 0.124 0.000 1.858 13 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 13 A C 2.141 179.759 177.584 0.057 0.000 1.190 13 A CA 1.790 53.838 52.037 0.019 0.000 0.617 13 A CB -0.966 18.047 19.000 0.021 0.000 0.827 13 A HN 0.510 nan 8.150 nan 0.000 0.443 14 Q N -1.895 117.964 119.800 0.098 0.000 2.217 14 Q HA -0.226 4.113 4.340 -0.001 0.000 0.209 14 Q C 1.829 177.890 176.000 0.102 0.000 0.988 14 Q CA 1.751 57.604 55.803 0.083 0.000 0.878 14 Q CB -0.359 28.433 28.738 0.089 0.000 0.909 14 Q HN 0.774 nan 8.270 nan 0.000 0.424 15 F N 1.279 121.241 119.950 0.020 0.000 2.060 15 F HA -0.153 4.373 4.527 -0.002 0.000 0.295 15 F C 2.202 177.966 175.800 -0.059 0.000 1.120 15 F CA 1.380 59.386 58.000 0.009 0.000 1.205 15 F CB 0.060 39.144 39.000 0.141 0.000 0.986 15 F HN -0.129 nan 8.300 nan 0.000 0.470 16 R N 0.558 121.110 120.500 0.086 0.000 2.120 16 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 16 R C 2.335 178.578 176.300 -0.096 0.000 1.123 16 R CA 1.034 57.099 56.100 -0.058 0.000 0.975 16 R CB -1.149 29.080 30.300 -0.120 0.000 0.866 16 R HN 0.405 nan 8.270 nan 0.000 0.446 17 A N 2.032 124.812 122.820 -0.066 0.000 1.978 17 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 17 A C 2.058 179.591 177.584 -0.084 0.000 1.170 17 A CA 1.695 53.697 52.037 -0.059 0.000 0.636 17 A CB -0.582 18.399 19.000 -0.032 0.000 0.810 17 A HN 0.367 nan 8.150 nan 0.000 0.448 18 N N 0.433 119.054 118.700 -0.131 0.000 2.197 18 N HA -0.169 4.570 4.740 -0.001 0.000 0.184 18 N C 0.230 175.653 175.510 -0.145 0.000 1.030 18 N CA 1.544 54.510 53.050 -0.139 0.000 0.851 18 N CB -0.249 38.134 38.487 -0.172 0.000 1.003 18 N HN 0.488 nan 8.380 nan 0.000 0.430 19 D N 0.336 120.616 120.400 -0.200 0.000 2.739 19 D HA -0.241 4.398 4.640 -0.001 0.000 0.230 19 D C -0.720 175.523 176.300 -0.095 0.000 1.167 19 D CA 0.524 54.435 54.000 -0.148 0.000 0.640 19 D CB -1.981 38.756 40.800 -0.106 0.000 1.045 19 D HN 0.397 nan 8.370 nan 0.000 0.421 20 R N 0.219 120.663 120.500 -0.093 0.000 2.740 20 R HA 0.232 4.571 4.340 -0.001 0.000 0.263 20 R C 0.726 176.998 176.300 -0.047 0.000 0.997 20 R CA -0.024 56.040 56.100 -0.060 0.000 1.108 20 R CB -0.062 30.206 30.300 -0.054 0.000 0.969 20 R HN 0.459 nan 8.270 nan 0.000 0.431 21 E N 0.376 120.560 120.200 -0.027 0.000 2.180 21 E HA 0.416 4.765 4.350 -0.001 0.000 0.283 21 E C -0.220 176.378 176.600 -0.003 0.000 1.061 21 E CA 0.047 56.440 56.400 -0.011 0.000 0.861 21 E CB 0.345 30.042 29.700 -0.005 0.000 1.056 21 E HN 0.732 nan 8.360 nan 0.000 0.407 22 G N 4.252 113.058 108.800 0.009 0.000 2.428 22 G HA2 0.291 4.250 3.960 -0.001 0.000 0.304 22 G HA3 0.291 4.250 3.960 -0.001 0.000 0.304 22 G C -3.001 171.929 174.900 0.050 0.000 1.303 22 G CA -0.851 44.264 45.100 0.026 0.000 0.825 22 G HN 0.459 nan 8.290 nan 0.000 0.484 23 P HA 0.715 nan 4.420 nan 0.000 0.289 23 P C -0.636 176.750 177.300 0.143 0.000 1.300 23 P CA -0.719 62.449 63.100 0.113 0.000 0.828 23 P CB 1.923 33.699 31.700 0.126 0.000 1.235 24 I N -3.747 116.926 120.570 0.172 0.000 2.828 24 I HA 0.582 4.751 4.170 -0.001 0.000 0.302 24 I C -0.598 175.631 176.117 0.187 0.000 1.101 24 I CA -0.923 60.490 61.300 0.190 0.000 1.031 24 I CB 2.490 40.556 38.000 0.109 0.000 1.231 24 I HN 0.307 nan 8.210 nan 0.000 0.427 28 N N 5.564 124.030 118.700 -0.390 0.000 2.443 28 N HA 0.602 5.341 4.740 -0.001 0.000 0.269 28 N C -1.419 173.851 175.510 -0.399 0.000 0.985 28 N CA -0.305 52.436 53.050 -0.516 0.000 0.921 28 N CB 2.195 39.942 38.487 -1.234 0.000 1.195 28 N HN 0.571 nan 8.380 nan 0.000 0.492 29 L N 3.174 124.173 121.223 -0.374 0.000 2.324 29 L HA 0.561 4.900 4.340 -0.001 0.000 0.274 29 L C 0.156 176.820 176.870 -0.342 0.000 1.012 29 L CA -0.752 53.757 54.840 -0.551 0.000 0.859 29 L CB 1.365 42.675 42.059 -1.247 0.000 1.224 29 L HN 0.201 nan 8.230 nan 0.000 0.429 30 V N 3.565 123.534 119.914 0.092 0.000 2.435 30 V HA 0.602 4.721 4.120 -0.001 0.000 0.290 30 V C -0.144 176.211 176.094 0.434 0.000 1.030 30 V CA -0.737 61.714 62.300 0.252 0.000 0.881 30 V CB 1.736 33.645 31.823 0.142 0.000 0.983 30 V HN 0.794 nan 8.190 nan 0.000 0.445 31 R N 5.620 126.392 120.500 0.453 0.000 2.310 31 R HA 0.662 5.001 4.340 -0.001 0.000 0.316 31 R C -1.162 175.227 176.300 0.148 0.000 1.004 31 R CA -0.496 55.769 56.100 0.274 0.000 0.900 31 R CB 0.790 31.182 30.300 0.153 0.000 1.152 31 R HN 0.818 nan 8.270 nan 0.000 0.513 32 L N 3.678 124.955 121.223 0.091 0.000 2.452 32 L HA 0.280 4.619 4.340 -0.001 0.000 0.267 32 L C 0.961 177.875 176.870 0.074 0.000 1.188 32 L CA -0.455 54.426 54.840 0.069 0.000 0.821 32 L CB 0.608 42.691 42.059 0.039 0.000 1.102 32 L HN 0.563 nan 8.230 nan 0.000 0.470 33 R N 1.193 121.735 120.500 0.072 0.000 2.528 33 R HA 0.383 4.723 4.340 -0.001 0.000 0.271 33 R C -2.350 173.986 176.300 0.060 0.000 1.056 33 R CA -1.267 54.867 56.100 0.056 0.000 1.117 33 R CB -0.358 29.971 30.300 0.048 0.000 1.085 33 R HN 0.505 nan 8.270 nan 0.000 0.530 34 P HA 0.147 nan 4.420 nan 0.000 0.220 34 P C 0.300 177.633 177.300 0.056 0.000 1.154 34 P CA 1.330 64.460 63.100 0.049 0.000 0.830 34 P CB 0.159 31.880 31.700 0.035 0.000 0.803 35 R N 0.477 121.010 120.500 0.055 0.000 2.246 35 R HA 0.741 5.080 4.340 -0.001 0.000 0.332 35 R C 0.314 176.664 176.300 0.084 0.000 0.974 35 R CA -0.448 55.691 56.100 0.065 0.000 0.837 35 R CB -0.540 29.790 30.300 0.050 0.000 1.145 35 R HN 0.240 nan 8.270 nan 0.000 0.467 36 A N 1.275 124.170 122.820 0.126 0.000 2.507 36 A HA 0.522 4.842 4.320 -0.001 0.000 0.235 36 A C 1.082 178.759 177.584 0.156 0.000 1.070 36 A CA 0.457 52.595 52.037 0.168 0.000 0.768 36 A CB 0.237 19.433 19.000 0.326 0.000 1.011 36 A HN 1.959 nan 8.150 nan 0.000 0.502 37 A N 1.455 124.319 122.820 0.073 0.000 3.041 37 A HA 0.522 4.841 4.320 -0.001 0.000 0.307 37 A C -0.610 176.980 177.584 0.009 0.000 1.116 37 A CA -0.436 51.623 52.037 0.037 0.000 1.001 37 A CB -0.400 18.593 19.000 -0.011 0.000 1.112 37 A HN 0.632 nan 8.150 nan 0.000 0.556 38 Y N 1.839 122.147 120.300 0.014 0.000 2.544 38 Y HA 0.257 4.806 4.550 -0.001 0.000 0.330 38 Y C -1.307 174.591 175.900 -0.004 0.000 1.136 38 Y CA -1.502 56.599 58.100 0.003 0.000 1.417 38 Y CB -0.053 38.416 38.460 0.015 0.000 1.229 38 Y HN 0.403 nan 8.280 nan 0.000 0.532 39 P HA -0.066 nan 4.420 nan 0.000 0.271 39 P C -0.152 177.214 177.300 0.110 0.000 1.228 39 P CA 0.277 63.421 63.100 0.074 0.000 0.797 39 P CB 0.404 32.126 31.700 0.036 0.000 0.914 44 T N 0.741 115.286 114.554 -0.015 0.000 2.754 44 T HA 0.497 4.846 4.350 -0.001 0.000 0.286 44 T C 0.984 175.730 174.700 0.077 0.000 0.997 44 T CA 0.776 62.883 62.100 0.013 0.000 0.982 44 T CB 1.068 69.927 68.868 -0.015 0.000 1.027 44 T HN 0.829 nan 8.240 nan 0.000 0.529 45 T N -0.471 114.127 114.554 0.074 0.000 2.881 45 T HA 0.502 4.851 4.350 -0.001 0.000 0.278 45 T C 1.649 176.423 174.700 0.123 0.000 0.982 45 T CA -0.162 61.989 62.100 0.085 0.000 0.989 45 T CB 0.751 69.656 68.868 0.063 0.000 1.058 45 T HN 0.671 nan 8.240 nan 0.000 0.529 46 G N 0.209 109.076 108.800 0.113 0.000 2.421 46 G HA2 0.030 3.989 3.960 -0.001 0.000 0.216 46 G HA3 0.030 3.989 3.960 -0.001 0.000 0.216 46 G C 1.769 176.760 174.900 0.151 0.000 1.171 46 G CA 0.683 45.862 45.100 0.132 0.000 0.775 46 G HN 1.097 nan 8.290 nan 0.000 0.543 47 A N 0.477 123.370 122.820 0.121 0.000 2.015 47 A HA 0.216 4.535 4.320 -0.001 0.000 0.219 47 A C 2.344 180.011 177.584 0.139 0.000 1.163 47 A CA 2.335 54.450 52.037 0.131 0.000 0.646 47 A CB -0.678 18.382 19.000 0.101 0.000 0.806 47 A HN 0.542 nan 8.150 nan 0.000 0.448 48 E N -0.215 120.050 120.200 0.109 0.000 2.047 48 E HA 0.058 4.407 4.350 -0.001 0.000 0.191 48 E C 2.308 178.968 176.600 0.100 0.000 0.987 48 E CA 1.787 58.234 56.400 0.079 0.000 0.799 48 E CB -1.167 28.562 29.700 0.049 0.000 0.752 48 E HN 0.971 nan 8.360 nan 0.000 0.449 49 A N -0.772 122.153 122.820 0.174 0.000 1.940 49 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 49 A C 2.272 179.970 177.584 0.190 0.000 1.176 49 A CA 1.735 53.922 52.037 0.251 0.000 0.631 49 A CB -0.696 18.524 19.000 0.367 0.000 0.814 49 A HN 0.643 nan 8.150 nan 0.000 0.446 50 Y N 0.257 120.605 120.300 0.079 0.000 2.163 50 Y HA -0.057 4.492 4.550 -0.002 0.000 0.288 50 Y C 2.740 178.657 175.900 0.028 0.000 1.136 50 Y CA 1.380 59.524 58.100 0.073 0.000 1.147 50 Y CB -0.386 38.073 38.460 -0.001 0.000 0.987 50 Y HN 0.321 nan 8.280 nan 0.000 0.509 51 A N 0.444 123.354 122.820 0.150 0.000 1.986 51 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 51 A C 2.361 179.893 177.584 -0.086 0.000 1.171 51 A CA 1.884 53.937 52.037 0.026 0.000 0.640 51 A CB -1.506 17.518 19.000 0.040 0.000 0.811 51 A HN 0.616 nan 8.150 nan 0.000 0.451 52 A N -0.710 122.038 122.820 -0.121 0.000 1.842 52 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 52 A C 2.092 179.564 177.584 -0.186 0.000 1.206 52 A CA 1.949 53.821 52.037 -0.276 0.000 0.630 52 A CB -1.252 17.353 19.000 -0.657 0.000 0.839 52 A HN 0.880 nan 8.150 nan 0.000 0.447 53 Y N 1.101 121.230 120.300 -0.284 0.000 2.062 53 Y HA -0.284 4.265 4.550 -0.001 0.000 0.273 53 Y C 2.459 178.177 175.900 -0.304 0.000 1.206 53 Y CA 1.715 59.647 58.100 -0.280 0.000 1.125 53 Y CB -1.162 37.042 38.460 -0.425 0.000 0.951 53 Y HN 0.217 nan 8.280 nan 0.000 0.501 54 G N -0.653 107.867 108.800 -0.466 0.000 2.459 54 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.217 54 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.217 54 G C 1.919 176.655 174.900 -0.274 0.000 1.183 54 G CA 2.381 47.194 45.100 -0.477 0.000 0.776 54 G HN 0.638 nan 8.290 nan 0.000 0.552 55 R N 0.570 120.962 120.500 -0.179 0.000 2.127 55 R HA -0.079 4.261 4.340 -0.001 0.000 0.238 55 R C 2.156 178.396 176.300 -0.100 0.000 1.134 55 R CA 2.325 58.353 56.100 -0.120 0.000 0.975 55 R CB -1.112 29.131 30.300 -0.096 0.000 0.865 55 R HN 0.462 nan 8.270 nan 0.000 0.447 56 D N -0.510 119.832 120.400 -0.096 0.000 2.216 56 D HA 0.090 4.729 4.640 -0.001 0.000 0.208 56 D C 2.584 178.843 176.300 -0.068 0.000 0.960 56 D CA 1.612 55.583 54.000 -0.048 0.000 0.861 56 D CB -0.367 40.442 40.800 0.016 0.000 0.985 56 D HN 0.541 nan 8.370 nan 0.000 0.493 57 S N 1.000 116.611 115.700 -0.148 0.000 2.348 57 S HA -0.039 4.430 4.470 -0.001 0.000 0.221 57 S C 2.186 176.750 174.600 -0.060 0.000 1.033 57 S CA 1.971 60.084 58.200 -0.146 0.000 1.010 57 S CB -1.209 61.771 63.200 -0.366 0.000 0.891 57 S HN 0.213 nan 8.310 nan 0.000 0.442 58 G N 2.243 110.974 108.800 -0.116 0.000 2.703 58 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.222 58 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.222 58 G C -0.289 174.599 174.900 -0.020 0.000 1.183 58 G CA 1.679 46.737 45.100 -0.071 0.000 0.775 58 G HN 0.507 nan 8.290 nan 0.000 0.615 59 P HA -0.082 nan 4.420 nan 0.000 0.215 59 P C 2.247 179.565 177.300 0.029 0.000 1.157 59 P CA 1.459 64.561 63.100 0.004 0.000 0.874 59 P CB -0.251 31.450 31.700 0.003 0.000 0.790 60 V N -1.107 118.840 119.914 0.054 0.000 2.237 60 V HA -0.297 3.822 4.120 -0.001 0.000 0.245 60 V C 2.773 178.923 176.094 0.094 0.000 1.046 60 V CA 2.806 65.158 62.300 0.087 0.000 1.007 60 V CB -1.979 29.933 31.823 0.148 0.000 0.638 60 V HN 0.064 nan 8.190 nan 0.000 0.445 61 F N 0.519 120.539 119.950 0.117 0.000 2.120 61 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 61 F C 2.641 178.476 175.800 0.058 0.000 1.095 61 F CA 3.176 61.253 58.000 0.129 0.000 1.249 61 F CB -1.506 37.577 39.000 0.139 0.000 0.995 61 F HN 0.442 nan 8.300 nan 0.000 0.480 62 E N 0.022 120.237 120.200 0.024 0.000 2.058 62 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 62 E C 2.237 178.849 176.600 0.019 0.000 0.997 62 E CA 1.504 57.906 56.400 0.004 0.000 0.801 62 E CB -1.071 28.627 29.700 -0.004 0.000 0.746 62 E HN 0.745 nan 8.360 nan 0.000 0.450 63 R N -0.589 119.931 120.500 0.032 0.000 2.081 63 R HA 0.050 4.389 4.340 -0.001 0.000 0.235 63 R C 2.348 178.675 176.300 0.046 0.000 1.131 63 R CA 1.356 57.477 56.100 0.034 0.000 0.960 63 R CB -0.320 30.002 30.300 0.036 0.000 0.856 63 R HN 0.458 nan 8.270 nan 0.000 0.436 64 L N -0.344 120.919 121.223 0.066 0.000 2.599 64 L HA 0.170 4.509 4.340 -0.001 0.000 0.230 64 L C 0.928 177.861 176.870 0.104 0.000 1.141 64 L CA 0.577 55.470 54.840 0.087 0.000 0.877 64 L CB 0.405 42.528 42.059 0.106 0.000 1.009 64 L HN 0.631 nan 8.230 nan 0.000 0.447 65 G N -0.026 108.813 108.800 0.065 0.000 2.131 65 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.223 65 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.223 65 G C 0.510 175.394 174.900 -0.026 0.000 0.990 65 G CA -0.226 44.894 45.100 0.032 0.000 0.671 65 G HN 0.492 nan 8.290 nan 0.000 0.521 66 G N -0.605 108.146 108.800 -0.081 0.000 2.483 66 G HA2 0.778 4.737 3.960 -0.001 0.000 0.248 66 G HA3 0.778 4.737 3.960 -0.001 0.000 0.248 66 G C -0.143 174.592 174.900 -0.275 0.000 1.248 66 G CA 1.004 45.833 45.100 -0.452 0.000 0.838 66 G HN 1.496 nan 8.290 nan 0.000 0.566 67 K N 0.648 120.864 120.400 -0.308 0.000 2.525 67 K HA 0.631 4.950 4.320 -0.001 0.000 0.254 67 K C -0.902 175.631 176.600 -0.113 0.000 0.934 67 K CA -0.682 55.516 56.287 -0.149 0.000 0.802 67 K CB 1.934 34.381 32.500 -0.088 0.000 1.295 67 K HN 0.770 nan 8.250 nan 0.000 0.433 68 V N 3.921 123.812 119.914 -0.038 0.000 2.389 68 V HA 0.088 4.207 4.120 -0.001 0.000 0.264 68 V C 1.380 177.519 176.094 0.074 0.000 1.049 68 V CA -0.235 62.096 62.300 0.051 0.000 0.932 68 V CB 0.723 32.566 31.823 0.032 0.000 1.011 68 V HN 0.728 nan 8.190 nan 0.000 0.475 69 V N 4.975 124.968 119.914 0.132 0.000 2.346 69 V HA 0.031 4.150 4.120 -0.001 0.000 0.244 69 V C 0.475 176.733 176.094 0.274 0.000 1.037 69 V CA 1.171 63.576 62.300 0.174 0.000 1.029 69 V CB -0.006 31.939 31.823 0.203 0.000 0.663 69 V HN 0.877 nan 8.190 nan 0.000 0.454 70 W N 0.089 121.457 121.300 0.112 0.000 3.083 70 W HA 0.619 5.278 4.660 -0.001 0.000 0.333 70 W C -1.078 175.533 176.519 0.153 0.000 1.217 70 W CA -0.617 56.793 57.345 0.109 0.000 1.170 70 W CB 1.350 30.871 29.460 0.101 0.000 1.437 70 W HN 0.077 nan 8.180 nan 0.000 0.557 71 Q N 3.759 122.904 119.800 -1.091 0.000 2.430 71 Q HA 0.527 4.866 4.340 -0.001 0.000 0.253 71 Q C -1.443 173.874 176.000 -1.139 0.000 0.945 71 Q CA -0.513 54.671 55.803 -1.032 0.000 0.964 71 Q CB 1.294 29.840 28.738 -0.319 0.000 1.460 71 Q HN 0.867 nan 8.270 nan 0.000 0.428 72 G N 1.734 109.905 108.800 -1.047 0.000 2.714 72 G HA2 0.511 4.470 3.960 -0.001 0.000 0.292 72 G HA3 0.511 4.470 3.960 -0.001 0.000 0.292 72 G C -1.629 173.149 174.900 -0.203 0.000 1.308 72 G CA -0.552 44.270 45.100 -0.464 0.000 0.964 72 G HN 0.526 nan 8.290 nan 0.000 0.484 73 Q N -0.105 119.639 119.800 -0.093 0.000 2.307 73 Q HA 0.406 4.745 4.340 -0.001 0.000 0.262 73 Q C -1.120 174.906 176.000 0.043 0.000 0.961 73 Q CA -0.823 54.958 55.803 -0.038 0.000 0.882 73 Q CB 1.669 30.374 28.738 -0.056 0.000 1.264 73 Q HN 0.436 nan 8.270 nan 0.000 0.446 74 F N 3.603 123.536 119.950 -0.029 0.000 2.578 74 F HA -0.039 4.487 4.527 -0.002 0.000 0.381 74 F C 0.595 176.394 175.800 -0.002 0.000 1.069 74 F CA 1.161 59.173 58.000 0.019 0.000 1.231 74 F CB 0.586 39.594 39.000 0.015 0.000 1.086 74 F HN 0.740 nan 8.300 nan 0.000 0.564 75 E N 3.746 123.627 120.200 -0.533 0.000 2.279 75 E HA 0.167 4.516 4.350 -0.001 0.000 0.199 75 E C -0.811 175.507 176.600 -0.469 0.000 0.893 75 E CA 0.011 56.216 56.400 -0.325 0.000 0.978 75 E CB 0.591 30.177 29.700 -0.191 0.000 0.964 75 E HN 0.476 nan 8.360 nan 0.000 0.486 79 I N 0.683 121.283 120.570 0.050 0.000 2.436 79 I HA 0.694 4.863 4.170 -0.001 0.000 0.289 79 I C 0.223 176.386 176.117 0.075 0.000 1.010 79 I CA -0.059 61.272 61.300 0.052 0.000 1.098 79 I CB 1.569 39.593 38.000 0.040 0.000 1.266 79 I HN 0.318 nan 8.210 nan 0.000 0.434 80 G N 6.273 115.115 108.800 0.070 0.000 2.351 80 G HA2 0.096 4.055 3.960 -0.001 0.000 0.353 80 G HA3 0.096 4.055 3.960 -0.001 0.000 0.353 80 G C -3.165 171.777 174.900 0.069 0.000 1.358 80 G CA -1.033 44.118 45.100 0.084 0.000 0.995 80 G HN 0.445 nan 8.290 nan 0.000 0.611 81 P HA 0.504 nan 4.420 nan 0.000 0.281 81 P C 0.943 178.257 177.300 0.022 0.000 1.252 81 P CA 0.718 63.837 63.100 0.031 0.000 0.778 81 P CB 1.024 32.735 31.700 0.019 0.000 0.895 82 Q N 2.341 122.149 119.800 0.014 0.000 2.181 82 Q HA -0.180 4.159 4.340 -0.001 0.000 0.205 82 Q C 1.964 177.936 176.000 -0.047 0.000 0.980 82 Q CA 2.850 58.659 55.803 0.011 0.000 0.862 82 Q CB -1.915 26.829 28.738 0.009 0.000 0.905 82 Q HN 0.719 nan 8.270 nan 0.000 0.429 83 D N 1.177 121.530 120.400 -0.078 0.000 2.126 83 D HA -0.162 4.478 4.640 -0.001 0.000 0.190 83 D C 1.117 177.267 176.300 -0.251 0.000 1.001 83 D CA 1.109 55.018 54.000 -0.151 0.000 0.841 83 D CB -0.499 40.232 40.800 -0.116 0.000 0.949 83 D HN 0.814 nan 8.370 nan 0.000 0.446 84 E N 0.932 121.004 120.200 -0.214 0.000 2.465 84 E HA 0.328 4.677 4.350 -0.001 0.000 0.260 84 E C -0.329 176.015 176.600 -0.427 0.000 0.980 84 E CA 0.471 56.643 56.400 -0.381 0.000 0.927 84 E CB 0.426 30.017 29.700 -0.182 0.000 0.934 84 E HN 0.836 nan 8.360 nan 0.000 0.459 85 H N 2.295 120.778 119.070 -0.978 0.000 3.154 85 H HA 0.209 4.765 4.556 -0.001 0.000 0.330 85 H C -2.088 172.505 175.328 -1.224 0.000 1.033 85 H CA -1.398 53.963 56.048 -1.146 0.000 1.393 85 H CB -0.649 28.678 29.762 -0.725 0.000 1.951 85 H HN 0.456 nan 8.280 nan 0.000 0.466 86 W N 3.445 124.276 121.300 -0.782 0.000 2.469 86 W HA 0.396 5.055 4.660 -0.002 0.000 0.320 86 W C 0.501 176.788 176.519 -0.386 0.000 1.086 86 W CA -0.584 56.561 57.345 -0.333 0.000 1.211 86 W CB 1.526 30.939 29.460 -0.079 0.000 1.298 86 W HN 0.542 nan 8.180 nan 0.000 0.525 87 D N 0.371 120.801 120.400 0.050 0.000 2.327 87 D HA 0.000 4.639 4.640 -0.001 0.000 0.205 87 D C -0.174 176.116 176.300 -0.018 0.000 0.989 87 D CA 1.131 55.109 54.000 -0.036 0.000 0.873 87 D CB 0.332 41.151 40.800 0.032 0.000 0.955 87 D HN 0.341 nan 8.370 nan 0.000 0.515 88 H N -1.195 117.925 119.070 0.083 0.000 2.856 88 H HA 0.453 5.008 4.556 -0.002 0.000 0.355 88 H C -1.072 174.387 175.328 0.219 0.000 1.079 88 H CA -0.567 55.554 56.048 0.121 0.000 1.240 88 H CB 2.123 31.929 29.762 0.072 0.000 1.701 88 H HN -0.344 nan 8.280 nan 0.000 0.527 89 V N 4.814 124.907 119.914 0.299 0.000 2.525 89 V HA 0.568 4.687 4.120 -0.001 0.000 0.299 89 V C -1.109 175.134 176.094 0.248 0.000 1.034 89 V CA -0.826 61.615 62.300 0.235 0.000 0.863 89 V CB 0.537 32.497 31.823 0.229 0.000 0.999 89 V HN 0.700 nan 8.190 nan 0.000 0.423 90 F N 3.092 123.119 119.950 0.128 0.000 2.719 90 F HA 0.811 5.338 4.527 -0.001 0.000 0.309 90 F C -1.548 174.452 175.800 0.334 0.000 1.138 90 F CA -1.401 56.678 58.000 0.133 0.000 0.943 90 F CB 1.484 40.509 39.000 0.041 0.000 1.304 90 F HN 0.255 nan 8.300 nan 0.000 0.445 91 I N 2.453 123.338 120.570 0.525 0.000 2.382 91 I HA 0.677 4.846 4.170 -0.001 0.000 0.286 91 I C -0.381 175.930 176.117 0.323 0.000 1.002 91 I CA -0.948 60.565 61.300 0.356 0.000 1.135 91 I CB 1.628 39.883 38.000 0.425 0.000 1.288 91 I HN 0.958 nan 8.210 nan 0.000 0.448 92 A N 5.749 128.720 122.820 0.252 0.000 2.306 92 A HA 0.568 4.887 4.320 -0.001 0.000 0.314 92 A C -0.434 177.130 177.584 -0.033 0.000 1.164 92 A CA -0.437 51.692 52.037 0.154 0.000 0.822 92 A CB 0.999 20.175 19.000 0.294 0.000 1.130 92 A HN 0.751 nan 8.150 nan 0.000 0.496 93 E N 1.294 121.339 120.200 -0.260 0.000 2.179 93 E HA 0.574 4.923 4.350 -0.001 0.000 0.275 93 E C -1.851 174.526 176.600 -0.372 0.000 0.945 93 E CA -0.337 55.849 56.400 -0.356 0.000 0.792 93 E CB 0.899 30.360 29.700 -0.399 0.000 1.125 93 E HN 0.606 nan 8.360 nan 0.000 0.397 94 Y N 3.372 123.682 120.300 0.017 0.000 2.462 94 Y HA 0.302 4.851 4.550 -0.001 0.000 0.346 94 Y C -1.637 174.305 175.900 0.070 0.000 0.976 94 Y CA -2.038 56.120 58.100 0.097 0.000 1.044 94 Y CB 2.001 40.596 38.460 0.224 0.000 1.230 94 Y HN 0.495 nan 8.280 nan 0.000 0.455 95 P HA -0.002 nan 4.420 nan 0.000 0.233 95 P C -0.560 176.819 177.300 0.132 0.000 1.167 95 P CA 0.751 63.930 63.100 0.131 0.000 0.770 95 P CB 0.640 32.400 31.700 0.100 0.000 0.837 96 S N -2.830 112.975 115.700 0.174 0.000 2.552 96 S HA 0.192 4.661 4.470 -0.001 0.000 0.272 96 S C 0.367 175.044 174.600 0.129 0.000 1.150 96 S CA -0.706 57.563 58.200 0.114 0.000 0.849 96 S CB 1.477 64.728 63.200 0.084 0.000 1.113 96 S HN -0.210 nan 8.310 nan 0.000 0.458 97 V N 1.357 121.291 119.914 0.033 0.000 2.568 97 V HA -0.123 3.997 4.120 -0.001 0.000 0.253 97 V C 2.526 178.704 176.094 0.139 0.000 1.072 97 V CA 2.776 65.075 62.300 -0.001 0.000 1.084 97 V CB -1.004 30.678 31.823 -0.234 0.000 0.676 97 V HN 1.061 nan 8.190 nan 0.000 0.469 98 A N -0.479 122.394 122.820 0.088 0.000 1.898 98 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 98 A C 2.423 180.076 177.584 0.114 0.000 1.181 98 A CA 1.812 53.900 52.037 0.086 0.000 0.620 98 A CB -0.839 18.189 19.000 0.047 0.000 0.819 98 A HN 0.705 nan 8.150 nan 0.000 0.442 99 A N -0.985 121.919 122.820 0.140 0.000 1.883 99 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 99 A C 2.072 179.736 177.584 0.133 0.000 1.186 99 A CA 1.669 53.799 52.037 0.154 0.000 0.624 99 A CB -0.801 18.333 19.000 0.225 0.000 0.822 99 A HN 0.642 nan 8.150 nan 0.000 0.444 100 F N 0.403 120.338 119.950 -0.025 0.000 2.095 100 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 100 F C 2.342 178.088 175.800 -0.090 0.000 1.104 100 F CA 2.055 59.922 58.000 -0.222 0.000 1.232 100 F CB -0.244 38.634 39.000 -0.204 0.000 0.987 100 F HN 0.042 nan 8.300 nan 0.000 0.475 101 V N 0.099 120.175 119.914 0.270 0.000 2.295 101 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 101 V C 1.448 177.532 176.094 -0.016 0.000 1.049 101 V CA 1.374 63.771 62.300 0.161 0.000 1.024 101 V CB -0.565 31.332 31.823 0.122 0.000 0.648 101 V HN 0.203 nan 8.190 nan 0.000 0.447 105 R N 0.995 121.429 120.500 -0.111 0.000 2.290 105 R HA 0.099 4.438 4.340 -0.001 0.000 0.197 105 R C 0.498 176.799 176.300 0.002 0.000 0.913 105 R CA -0.006 56.079 56.100 -0.025 0.000 1.040 105 R CB 0.356 30.647 30.300 -0.015 0.000 0.992 105 R HN 0.118 nan 8.270 nan 0.000 0.500 106 D N 1.698 122.099 120.400 0.003 0.000 2.450 106 D HA 0.004 4.643 4.640 -0.001 0.000 0.247 106 D C -1.491 174.859 176.300 0.083 0.000 1.162 106 D CA -2.069 51.960 54.000 0.048 0.000 0.879 106 D CB 1.278 42.120 40.800 0.069 0.000 1.163 106 D HN -0.160 nan 8.370 nan 0.000 0.472 107 P HA -0.257 nan 4.420 nan 0.000 0.221 107 P C 1.620 178.960 177.300 0.067 0.000 1.160 107 P CA 1.057 64.189 63.100 0.053 0.000 0.933 107 P CB 0.114 31.837 31.700 0.037 0.000 0.793 108 V N -1.911 118.047 119.914 0.073 0.000 2.295 108 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 108 V C 2.452 178.599 176.094 0.089 0.000 1.049 108 V CA 1.894 64.234 62.300 0.067 0.000 1.024 108 V CB -1.370 30.490 31.823 0.061 0.000 0.648 108 V HN 0.036 nan 8.190 nan 0.000 0.447 109 Y N 0.903 121.213 120.300 0.016 0.000 2.089 109 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 109 Y C 2.873 178.773 175.900 -0.001 0.000 1.139 109 Y CA 1.936 60.049 58.100 0.022 0.000 1.123 109 Y CB -0.200 38.259 38.460 -0.001 0.000 0.980 109 Y HN 0.007 nan 8.280 nan 0.000 0.493 110 R N -0.207 120.456 120.500 0.271 0.000 2.140 110 R HA -0.287 4.052 4.340 -0.001 0.000 0.250 110 R C 2.402 178.715 176.300 0.021 0.000 1.150 110 R CA 2.191 58.380 56.100 0.148 0.000 0.966 110 R CB -0.751 29.601 30.300 0.087 0.000 0.869 110 R HN 0.638 nan 8.270 nan 0.000 0.445 111 E N 0.351 120.549 120.200 -0.002 0.000 2.072 111 E HA -0.028 4.321 4.350 -0.001 0.000 0.190 111 E C 1.845 178.377 176.600 -0.115 0.000 0.982 111 E CA 1.128 57.495 56.400 -0.055 0.000 0.803 111 E CB -0.501 29.184 29.700 -0.024 0.000 0.755 111 E HN 0.539 nan 8.360 nan 0.000 0.453 112 A N 0.083 122.848 122.820 -0.092 0.000 2.119 112 A HA 0.174 4.493 4.320 -0.001 0.000 0.217 112 A C 2.531 179.979 177.584 -0.226 0.000 1.153 112 A CA 1.294 53.297 52.037 -0.057 0.000 0.692 112 A CB -0.336 18.645 19.000 -0.032 0.000 0.799 112 A HN 0.511 nan 8.150 nan 0.000 0.458 113 V N -0.115 119.572 119.914 -0.379 0.000 2.871 113 V HA -0.102 4.017 4.120 -0.001 0.000 0.256 113 V C 2.953 178.811 176.094 -0.393 0.000 1.082 113 V CA 2.299 64.280 62.300 -0.532 0.000 1.105 113 V CB -0.508 31.127 31.823 -0.312 0.000 0.713 113 V HN 0.683 nan 8.190 nan 0.000 0.473 114 K N -1.104 119.109 120.400 -0.311 0.000 2.113 114 K HA -0.288 4.031 4.320 -0.001 0.000 0.208 114 K C 1.892 178.249 176.600 -0.405 0.000 1.047 114 K CA 2.140 58.230 56.287 -0.328 0.000 0.928 114 K CB -1.110 31.202 32.500 -0.313 0.000 0.716 114 K HN 0.754 nan 8.250 nan 0.000 0.446 115 H N -0.314 118.610 119.070 -0.245 0.000 2.293 115 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 115 H C 2.373 177.522 175.328 -0.299 0.000 1.082 115 H CA 1.744 57.658 56.048 -0.225 0.000 1.308 115 H CB -0.097 29.645 29.762 -0.034 0.000 1.375 115 H HN 0.521 nan 8.280 nan 0.000 0.495 116 R N 1.074 121.377 120.500 -0.328 0.000 2.091 116 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 116 R C 2.543 178.707 176.300 -0.226 0.000 1.136 116 R CA 1.956 57.823 56.100 -0.389 0.000 0.959 116 R CB -0.320 29.377 30.300 -1.005 0.000 0.856 116 R HN 0.446 nan 8.270 nan 0.000 0.437 117 Q N 0.088 119.724 119.800 -0.273 0.000 2.197 117 Q HA -0.108 4.231 4.340 -0.001 0.000 0.207 117 Q C 2.005 177.896 176.000 -0.183 0.000 0.984 117 Q CA 1.973 57.658 55.803 -0.197 0.000 0.869 117 Q CB -0.697 27.921 28.738 -0.200 0.000 0.906 117 Q HN 0.692 nan 8.270 nan 0.000 0.426 118 A N -0.646 122.006 122.820 -0.279 0.000 2.132 118 A HA 0.592 4.911 4.320 -0.001 0.000 0.213 118 A C 2.398 179.899 177.584 -0.138 0.000 1.154 118 A CA 1.311 53.155 52.037 -0.321 0.000 0.753 118 A CB -0.087 18.417 19.000 -0.827 0.000 0.826 118 A HN 0.976 nan 8.150 nan 0.000 0.469 119 A N -0.672 122.125 122.820 -0.040 0.000 2.014 119 A HA 0.422 4.741 4.320 -0.001 0.000 0.210 119 A C 0.721 178.373 177.584 0.113 0.000 1.188 119 A CA 0.376 52.470 52.037 0.095 0.000 0.731 119 A CB -0.089 19.042 19.000 0.219 0.000 0.858 119 A HN 0.224 nan 8.150 nan 0.000 0.464 120 V N 1.087 121.063 119.914 0.103 0.000 2.432 120 V HA 0.482 4.601 4.120 -0.001 0.000 0.271 120 V C 1.508 177.654 176.094 0.087 0.000 1.046 120 V CA 0.531 62.904 62.300 0.121 0.000 0.945 120 V CB 0.543 32.450 31.823 0.141 0.000 0.992 120 V HN 0.658 nan 8.190 nan 0.000 0.471 121 E N 3.307 123.562 120.200 0.092 0.000 2.112 121 E HA 0.009 4.358 4.350 -0.001 0.000 0.190 121 E C 0.631 177.293 176.600 0.103 0.000 0.979 121 E CA 1.288 57.731 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 0.871 nan 8.360 nan 0.000 0.460 122 D N -3.232 117.265 120.400 0.163 0.000 2.745 122 D HA 0.553 5.192 4.640 -0.001 0.000 0.221 122 D C -0.975 175.539 176.300 0.356 0.000 1.237 122 D CA 0.530 54.674 54.000 0.240 0.000 0.781 122 D CB 1.434 42.369 40.800 0.224 0.000 1.575 122 D HN 0.406 nan 8.370 nan 0.000 0.482 123 S N 1.823 117.696 115.700 0.288 0.000 2.632 123 S HA 0.949 5.418 4.470 -0.001 0.000 0.289 123 S C -0.760 173.849 174.600 0.015 0.000 1.115 123 S CA -0.843 57.461 58.200 0.173 0.000 0.889 123 S CB 1.535 64.815 63.200 0.132 0.000 1.116 123 S HN 0.317 nan 8.310 nan 0.000 0.486 124 R N 0.384 120.762 120.500 -0.202 0.000 2.686 124 R HA 0.722 5.061 4.340 -0.001 0.000 0.283 124 R C -1.958 174.235 176.300 -0.177 0.000 0.978 124 R CA -0.826 55.146 56.100 -0.213 0.000 0.897 124 R CB 1.298 31.399 30.300 -0.330 0.000 1.192 124 R HN 0.616 nan 8.270 nan 0.000 0.457 125 L N 3.505 124.659 121.223 -0.115 0.000 2.504 125 L HA 0.531 4.870 4.340 -0.001 0.000 0.265 125 L C -1.388 175.437 176.870 -0.075 0.000 0.975 125 L CA -0.228 54.557 54.840 -0.093 0.000 0.864 125 L CB 1.080 43.109 42.059 -0.051 0.000 1.212 125 L HN 0.589 nan 8.230 nan 0.000 0.416 126 I N 3.938 124.466 120.570 -0.070 0.000 2.377 126 I HA 0.510 4.679 4.170 -0.001 0.000 0.293 126 I C 0.074 176.190 176.117 -0.002 0.000 0.987 126 I CA -0.737 60.541 61.300 -0.037 0.000 1.185 126 I CB 1.734 39.705 38.000 -0.047 0.000 1.341 126 I HN 0.606 nan 8.210 nan 0.000 0.455 127 R N 6.948 127.465 120.500 0.027 0.000 2.254 127 R HA 0.677 5.016 4.340 -0.001 0.000 0.318 127 R C -1.732 174.589 176.300 0.036 0.000 1.031 127 R CA -0.254 55.880 56.100 0.057 0.000 0.905 127 R CB 0.667 31.035 30.300 0.113 0.000 1.050 127 R HN 0.633 nan 8.270 nan 0.000 0.456 128 L N 3.338 124.596 121.223 0.058 0.000 2.386 128 L HA 0.488 4.827 4.340 -0.001 0.000 0.271 128 L C -0.161 176.736 176.870 0.045 0.000 0.993 128 L CA -0.755 54.105 54.840 0.034 0.000 0.819 128 L CB 1.985 44.058 42.059 0.023 0.000 1.294 128 L HN 0.722 nan 8.230 nan 0.000 0.414 129 K N 3.758 124.157 120.400 -0.003 0.000 2.250 129 K HA 0.489 4.808 4.320 -0.001 0.000 0.280 129 K C -2.428 174.135 176.600 -0.061 0.000 1.098 129 K CA -1.560 54.723 56.287 -0.006 0.000 0.916 129 K CB -0.530 31.958 32.500 -0.020 0.000 1.209 129 K HN 0.418 nan 8.250 nan 0.000 0.461 130 P HA 0.201 nan 4.420 nan 0.000 0.267 130 P C -0.685 176.528 177.300 -0.146 0.000 1.200 130 P CA -0.150 62.785 63.100 -0.275 0.000 0.772 130 P CB 0.631 32.047 31.700 -0.474 0.000 0.855 131 L N 0.141 121.277 121.223 -0.145 0.000 2.257 131 L HA 0.659 4.998 4.340 -0.001 0.000 0.257 131 L C 0.918 177.740 176.870 -0.081 0.000 1.033 131 L CA -1.382 53.404 54.840 -0.090 0.000 0.835 131 L CB 0.820 42.832 42.059 -0.079 0.000 1.398 131 L HN 0.214 nan 8.230 nan 0.000 0.429 132 K N 1.190 121.557 120.400 -0.055 0.000 2.379 132 K HA 0.455 4.774 4.320 -0.001 0.000 0.284 132 K C -1.924 174.645 176.600 -0.051 0.000 1.044 132 K CA -1.238 55.022 56.287 -0.045 0.000 0.974 132 K CB -1.330 31.152 32.500 -0.031 0.000 0.962 132 K HN 0.478 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 -0.046 0.000 0.726