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 1jp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPLY LPVSLGDQAS IScRSSQTIV HNNGNTYLEW YLQKPGQSPQ DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YYcFQGSHFP DATA SEQUENCE PTFGGGTKLE IKXXXXXXXX XXXXXXXEVQ LQQSGPELKK PGETVKIScK DATA SEQUENCE ATNYAFTDYS MHWVKQAPGG DLKYVGWINT ETDEPTFADD FKGRFAFSLD DATA SEQUENCE TSTSTAFLQI NNLKNEDTAT YFcVRDRHDY GEIFTYWGQG TTVTVSS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 I N 3.155 123.718 120.570 -0.011 0.000 2.578 2 I HA 0.122 4.298 4.170 0.010 0.000 0.286 2 I C 0.033 176.152 176.117 0.004 0.000 1.126 2 I CA 0.164 61.459 61.300 -0.007 0.000 1.380 2 I CB 0.198 38.188 38.000 -0.016 0.000 1.408 2 I HN 0.135 nan 8.210 nan 0.000 0.532 3 L N 7.694 128.932 121.223 0.024 0.000 2.290 3 L HA 0.300 4.646 4.340 0.010 0.000 0.284 3 L C 0.030 176.931 176.870 0.051 0.000 1.078 3 L CA -0.197 54.669 54.840 0.044 0.000 0.815 3 L CB 0.562 42.651 42.059 0.050 0.000 1.162 3 L HN 0.496 nan 8.230 nan 0.000 0.435 4 M N 3.018 122.657 119.600 0.065 0.000 2.101 4 M HA 0.301 4.787 4.480 0.010 0.000 0.340 4 M C -0.390 175.972 176.300 0.103 0.000 1.057 4 M CA -0.299 55.043 55.300 0.071 0.000 0.984 4 M CB 1.008 33.639 32.600 0.052 0.000 1.560 4 M HN 0.413 nan 8.290 nan 0.000 0.435 5 T N 3.915 118.531 114.554 0.103 0.000 2.758 5 T HA 0.478 4.834 4.350 0.010 0.000 0.285 5 T C 0.197 174.977 174.700 0.134 0.000 0.981 5 T CA -0.621 61.546 62.100 0.112 0.000 0.965 5 T CB 1.348 70.272 68.868 0.093 0.000 0.927 5 T HN 0.485 nan 8.240 nan 0.000 0.448 6 Q N 1.631 121.520 119.800 0.149 0.000 2.226 6 Q HA 0.628 4.974 4.340 0.010 0.000 0.256 6 Q C -0.607 175.483 176.000 0.150 0.000 0.962 6 Q CA -0.830 55.082 55.803 0.182 0.000 0.887 6 Q CB 1.714 30.576 28.738 0.207 0.000 1.282 6 Q HN 0.545 nan 8.270 nan 0.000 0.449 7 T N 2.678 117.326 114.554 0.157 0.000 3.011 7 T HA 0.446 4.802 4.350 0.010 0.000 0.303 7 T C -2.543 172.215 174.700 0.096 0.000 0.997 7 T CA -1.078 61.090 62.100 0.113 0.000 1.007 7 T CB 1.807 70.732 68.868 0.096 0.000 1.017 7 T HN 0.420 nan 8.240 nan 0.000 0.443 8 P HA 0.488 nan 4.420 nan 0.000 0.314 8 P C 0.683 178.037 177.300 0.089 0.000 1.306 8 P CA -0.728 62.425 63.100 0.087 0.000 0.782 8 P CB 1.658 33.409 31.700 0.085 0.000 1.337 9 L N -1.321 119.979 121.223 0.128 0.000 2.095 9 L HA 0.066 4.411 4.340 0.010 0.000 0.204 9 L C 0.502 177.355 176.870 -0.029 0.000 1.080 9 L CA 1.698 56.604 54.840 0.109 0.000 0.759 9 L CB -0.377 41.844 42.059 0.270 0.000 0.914 9 L HN 0.272 nan 8.230 nan 0.000 0.439 10 Y N -1.385 118.935 120.300 0.033 0.000 2.446 10 Y HA 0.555 5.110 4.550 0.008 0.000 0.345 10 Y C -0.747 175.163 175.900 0.017 0.000 0.984 10 Y CA -1.242 56.874 58.100 0.026 0.000 1.058 10 Y CB 1.778 40.251 38.460 0.022 0.000 1.220 10 Y HN -0.271 nan 8.280 nan 0.000 0.455 11 L N 6.068 127.366 121.223 0.124 0.000 2.485 11 L HA 0.624 4.970 4.340 0.010 0.000 0.260 11 L C -3.086 173.821 176.870 0.061 0.000 0.998 11 L CA -2.319 52.560 54.840 0.064 0.000 0.883 11 L CB 1.385 43.442 42.059 -0.004 0.000 1.196 11 L HN 0.278 nan 8.230 nan 0.000 0.443 12 P HA 0.510 nan 4.420 nan 0.000 0.293 12 P C -1.073 176.237 177.300 0.018 0.000 1.300 12 P CA -0.285 62.846 63.100 0.051 0.000 0.792 12 P CB 1.549 33.281 31.700 0.053 0.000 0.925 13 V N 0.330 120.250 119.914 0.009 0.000 3.156 13 V HA 0.767 4.893 4.120 0.010 0.000 0.310 13 V C -0.631 175.460 176.094 -0.005 0.000 1.234 13 V CA -0.965 61.328 62.300 -0.010 0.000 1.065 13 V CB 2.069 33.873 31.823 -0.032 0.000 1.088 13 V HN 0.286 nan 8.190 nan 0.000 0.451 14 S N 1.229 116.920 115.700 -0.014 0.000 2.482 14 S HA 0.674 5.150 4.470 0.010 0.000 0.303 14 S C -0.357 174.232 174.600 -0.018 0.000 1.091 14 S CA -0.648 57.546 58.200 -0.011 0.000 1.057 14 S CB 1.284 64.477 63.200 -0.012 0.000 1.031 14 S HN 0.764 nan 8.310 nan 0.000 0.485 15 L N 2.778 123.994 121.223 -0.011 0.000 2.706 15 L HA 0.100 4.445 4.340 0.010 0.000 0.282 15 L C 1.485 178.340 176.870 -0.026 0.000 1.219 15 L CA 1.067 55.898 54.840 -0.016 0.000 0.935 15 L CB -0.519 41.536 42.059 -0.007 0.000 1.204 15 L HN 1.177 nan 8.230 nan 0.000 0.491 16 G N 1.575 110.351 108.800 -0.040 0.000 2.253 16 G HA2 -0.190 3.776 3.960 0.010 0.000 0.209 16 G HA3 -0.190 3.776 3.960 0.010 0.000 0.209 16 G C 0.121 174.987 174.900 -0.057 0.000 0.997 16 G CA -0.271 44.802 45.100 -0.045 0.000 0.640 16 G HN 0.580 nan 8.290 nan 0.000 0.496 17 D N 0.758 121.123 120.400 -0.059 0.000 2.377 17 D HA 0.401 5.047 4.640 0.010 0.000 0.245 17 D C 0.387 176.630 176.300 -0.094 0.000 1.196 17 D CA 0.039 54.000 54.000 -0.066 0.000 0.962 17 D CB 0.511 41.278 40.800 -0.055 0.000 1.127 17 D HN 0.184 nan 8.370 nan 0.000 0.471 18 Q N -0.267 119.476 119.800 -0.094 0.000 2.259 18 Q HA 0.542 4.888 4.340 0.010 0.000 0.249 18 Q C -1.167 174.753 176.000 -0.133 0.000 0.914 18 Q CA -0.474 55.257 55.803 -0.120 0.000 0.904 18 Q CB 1.714 30.392 28.738 -0.100 0.000 1.213 18 Q HN 0.497 nan 8.270 nan 0.000 0.428 19 A N 2.031 124.742 122.820 -0.181 0.000 2.386 19 A HA 0.730 5.056 4.320 0.010 0.000 0.311 19 A C -1.060 176.390 177.584 -0.222 0.000 1.068 19 A CA -0.460 51.458 52.037 -0.197 0.000 0.743 19 A CB 1.651 20.502 19.000 -0.250 0.000 1.258 19 A HN 0.607 nan 8.150 nan 0.000 0.429 20 S N 0.938 116.525 115.700 -0.188 0.000 2.614 20 S HA 0.656 5.132 4.470 0.010 0.000 0.288 20 S C -0.953 173.549 174.600 -0.165 0.000 1.137 20 S CA -0.257 57.832 58.200 -0.184 0.000 0.992 20 S CB 0.911 64.041 63.200 -0.117 0.000 1.026 20 S HN 0.549 nan 8.310 nan 0.000 0.486 21 I N 2.101 122.540 120.570 -0.218 0.000 2.447 21 I HA 0.412 4.588 4.170 0.010 0.000 0.287 21 I C -0.014 176.126 176.117 0.038 0.000 1.023 21 I CA -0.335 60.900 61.300 -0.108 0.000 1.083 21 I CB 2.098 39.994 38.000 -0.174 0.000 1.245 21 I HN 0.423 nan 8.210 nan 0.000 0.434 22 S N 3.875 119.683 115.700 0.179 0.000 2.690 22 S HA 0.617 5.093 4.470 0.010 0.000 0.291 22 S C -0.952 173.894 174.600 0.409 0.000 1.138 22 S CA -0.509 57.863 58.200 0.287 0.000 1.013 22 S CB 1.926 65.218 63.200 0.154 0.000 1.053 22 S HN 0.754 nan 8.310 nan 0.000 0.539 23 c N 2.709 121.543 118.600 0.390 0.000 2.716 23 c HA 0.621 5.197 4.570 0.010 0.000 0.366 23 c C -0.819 173.414 174.090 0.239 0.000 1.073 23 c CA -0.649 55.849 56.329 0.282 0.000 1.260 23 c CB 0.472 43.086 42.510 0.174 0.000 1.755 23 c HN 1.016 nan 8.230 nan 0.000 0.475 24 R N 3.860 124.457 120.500 0.161 0.000 2.514 24 R HA 0.736 5.082 4.340 0.010 0.000 0.301 24 R C -0.310 176.063 176.300 0.122 0.000 0.962 24 R CA 0.053 56.227 56.100 0.124 0.000 0.882 24 R CB 1.653 31.997 30.300 0.073 0.000 1.143 24 R HN 0.918 nan 8.270 nan 0.000 0.452 25 S N 1.692 117.475 115.700 0.138 0.000 2.451 25 S HA 0.097 4.573 4.470 0.010 0.000 0.301 25 S C 0.939 175.583 174.600 0.072 0.000 1.116 25 S CA -0.533 57.731 58.200 0.108 0.000 1.093 25 S CB 1.831 65.117 63.200 0.143 0.000 1.017 25 S HN 0.731 nan 8.310 nan 0.000 0.482 26 S N 1.424 117.154 115.700 0.050 0.000 2.493 26 S HA -0.060 4.416 4.470 0.010 0.000 0.243 26 S C 0.422 175.037 174.600 0.025 0.000 0.991 26 S CA 0.746 58.966 58.200 0.033 0.000 0.957 26 S CB -0.445 62.770 63.200 0.026 0.000 0.756 26 S HN 0.753 nan 8.310 nan 0.000 0.521 27 Q N 0.505 120.325 119.800 0.034 0.000 2.534 27 Q HA 0.454 4.800 4.340 0.010 0.000 0.290 27 Q C -0.812 175.225 176.000 0.062 0.000 0.991 27 Q CA -0.317 55.499 55.803 0.023 0.000 0.783 27 Q CB 1.896 30.625 28.738 -0.015 0.000 1.470 27 Q HN 0.347 nan 8.270 nan 0.000 0.406 28 T N -1.030 113.558 114.554 0.057 0.000 2.932 28 T HA 0.373 4.729 4.350 0.010 0.000 0.312 28 T C 0.794 175.591 174.700 0.162 0.000 1.071 28 T CA -0.167 61.998 62.100 0.107 0.000 1.128 28 T CB -0.042 68.877 68.868 0.085 0.000 0.984 28 T HN 0.598 nan 8.240 nan 0.000 0.549 29 I N -0.832 119.848 120.570 0.183 0.000 3.158 29 I HA 0.475 4.651 4.170 0.010 0.000 0.344 29 I C -0.860 175.307 176.117 0.083 0.000 1.459 29 I CA -1.086 60.308 61.300 0.156 0.000 0.956 29 I CB 0.487 38.498 38.000 0.017 0.000 1.793 29 I HN 0.261 nan 8.210 nan 0.000 0.522 30 V N 2.968 122.975 119.914 0.155 0.000 2.304 30 V HA 0.230 4.356 4.120 0.010 0.000 0.269 30 V C 0.602 176.733 176.094 0.061 0.000 1.036 30 V CA -0.398 61.949 62.300 0.078 0.000 0.840 30 V CB 0.363 32.237 31.823 0.084 0.000 1.036 30 V HN 0.494 nan 8.190 nan 0.000 0.466 31 H N 5.163 124.161 119.070 -0.120 0.000 2.929 31 H HA 0.031 4.592 4.556 0.010 0.000 0.358 31 H C 1.101 176.431 175.328 0.003 0.000 1.111 31 H CA 0.476 56.441 56.048 -0.137 0.000 1.409 31 H CB 0.881 30.693 29.762 0.083 0.000 1.373 31 H HN 0.612 nan 8.280 nan 0.000 0.610 32 N N 2.738 121.302 118.700 -0.227 0.000 2.513 32 N HA -0.191 4.555 4.740 0.010 0.000 0.187 32 N C 0.865 176.460 175.510 0.142 0.000 1.056 32 N CA 1.150 54.189 53.050 -0.019 0.000 0.907 32 N CB -0.144 38.284 38.487 -0.098 0.000 0.954 32 N HN 0.609 nan 8.380 nan 0.000 0.445 33 N N -0.371 118.560 118.700 0.385 0.000 2.383 33 N HA 0.087 4.832 4.740 0.010 0.000 0.192 33 N C 1.075 176.649 175.510 0.108 0.000 1.141 33 N CA 0.682 53.871 53.050 0.232 0.000 0.851 33 N CB 0.085 38.703 38.487 0.219 0.000 0.976 33 N HN 0.127 nan 8.380 nan 0.000 0.465 34 G N -0.873 107.980 108.800 0.089 0.000 2.176 34 G HA2 -0.285 3.680 3.960 0.010 0.000 0.253 34 G HA3 -0.285 3.680 3.960 0.010 0.000 0.253 34 G C -0.584 174.289 174.900 -0.046 0.000 0.979 34 G CA -0.091 45.022 45.100 0.021 0.000 0.641 34 G HN 0.548 nan 8.290 nan 0.000 0.530 35 N N 0.430 119.067 118.700 -0.107 0.000 2.399 35 N HA 0.520 5.266 4.740 0.010 0.000 0.295 35 N C -0.786 174.467 175.510 -0.429 0.000 1.048 35 N CA -0.304 52.538 53.050 -0.346 0.000 0.886 35 N CB 1.120 39.227 38.487 -0.633 0.000 1.185 35 N HN 0.048 nan 8.380 nan 0.000 0.487 36 T N 2.384 116.704 114.554 -0.391 0.000 2.781 36 T HA 0.171 4.527 4.350 0.010 0.000 0.305 36 T C -0.362 174.086 174.700 -0.420 0.000 1.001 36 T CA -0.219 61.704 62.100 -0.294 0.000 0.950 36 T CB -0.143 68.636 68.868 -0.149 0.000 0.955 36 T HN 0.345 nan 8.240 nan 0.000 0.471 37 Y N 3.274 123.453 120.300 -0.201 0.000 2.830 37 Y HA 0.365 4.921 4.550 0.010 0.000 0.371 37 Y C 0.308 176.015 175.900 -0.322 0.000 1.246 37 Y CA -0.831 57.133 58.100 -0.226 0.000 1.890 37 Y CB -0.235 38.069 38.460 -0.259 0.000 1.995 37 Y HN 0.489 nan 8.280 nan 0.000 0.430 38 L N 1.980 123.035 121.223 -0.281 0.000 2.312 38 L HA 0.471 4.817 4.340 0.010 0.000 0.281 38 L C -0.525 176.202 176.870 -0.237 0.000 1.070 38 L CA -0.038 54.543 54.840 -0.433 0.000 0.805 38 L CB 0.870 42.440 42.059 -0.815 0.000 1.174 38 L HN 0.330 nan 8.230 nan 0.000 0.434 39 E N 3.415 123.479 120.200 -0.227 0.000 2.356 39 E HA 0.289 4.645 4.350 0.010 0.000 0.275 39 E C -1.987 174.403 176.600 -0.351 0.000 0.904 39 E CA -0.542 55.757 56.400 -0.167 0.000 0.757 39 E CB 1.548 31.219 29.700 -0.049 0.000 1.232 39 E HN 0.486 nan 8.360 nan 0.000 0.442 40 W N 1.501 122.667 121.300 -0.224 0.000 2.532 40 W HA 0.424 5.091 4.660 0.010 0.000 0.321 40 W C -0.873 175.455 176.519 -0.319 0.000 1.037 40 W CA -0.434 56.846 57.345 -0.109 0.000 1.220 40 W CB 0.966 30.451 29.460 0.041 0.000 1.361 40 W HN 0.432 nan 8.180 nan 0.000 0.468 41 Y N 3.314 123.822 120.300 0.347 0.000 2.446 41 Y HA 0.601 5.156 4.550 0.010 0.000 0.338 41 Y C -0.348 175.561 175.900 0.015 0.000 1.055 41 Y CA -1.376 56.794 58.100 0.117 0.000 1.101 41 Y CB 1.555 40.047 38.460 0.055 0.000 1.221 41 Y HN 0.163 nan 8.280 nan 0.000 0.460 42 L N 3.555 124.742 121.223 -0.058 0.000 2.325 42 L HA 0.526 4.872 4.340 0.010 0.000 0.281 42 L C -1.009 175.696 176.870 -0.274 0.000 1.004 42 L CA -0.607 53.987 54.840 -0.409 0.000 0.823 42 L CB 1.645 43.391 42.059 -0.522 0.000 1.236 42 L HN 0.741 nan 8.230 nan 0.000 0.415 43 Q N 4.249 123.901 119.800 -0.246 0.000 2.330 43 Q HA 0.477 4.823 4.340 0.010 0.000 0.269 43 Q C -1.275 174.633 176.000 -0.152 0.000 1.022 43 Q CA -0.707 54.984 55.803 -0.187 0.000 0.796 43 Q CB 1.481 30.164 28.738 -0.092 0.000 1.271 43 Q HN 0.685 nan 8.270 nan 0.000 0.450 44 K N 4.035 124.358 120.400 -0.128 0.000 2.110 44 K HA 0.438 4.764 4.320 0.010 0.000 0.263 44 K C -2.500 174.073 176.600 -0.046 0.000 0.975 44 K CA -2.033 54.207 56.287 -0.078 0.000 0.895 44 K CB 1.150 33.612 32.500 -0.063 0.000 1.060 44 K HN 0.448 nan 8.250 nan 0.000 0.448 45 P HA -0.163 nan 4.420 nan 0.000 0.255 45 P C 0.585 177.888 177.300 0.005 0.000 1.161 45 P CA 1.415 64.514 63.100 -0.002 0.000 0.768 45 P CB 0.180 31.884 31.700 0.005 0.000 0.746 46 G N 2.199 111.010 108.800 0.018 0.000 2.284 46 G HA2 -0.253 3.713 3.960 0.010 0.000 0.247 46 G HA3 -0.253 3.713 3.960 0.010 0.000 0.247 46 G C 0.277 175.201 174.900 0.041 0.000 1.012 46 G CA -0.087 45.029 45.100 0.028 0.000 0.618 46 G HN 0.565 nan 8.290 nan 0.000 0.521 47 Q N 0.372 120.182 119.800 0.017 0.000 2.239 47 Q HA 0.664 5.010 4.340 0.010 0.000 0.193 47 Q C 0.578 176.568 176.000 -0.016 0.000 1.004 47 Q CA -0.063 55.745 55.803 0.008 0.000 1.040 47 Q CB 1.066 29.778 28.738 -0.043 0.000 1.149 47 Q HN 0.605 nan 8.270 nan 0.000 0.535 48 S N -0.624 115.005 115.700 -0.117 0.000 2.722 48 S HA 0.580 5.056 4.470 0.010 0.000 0.292 48 S C -2.567 171.591 174.600 -0.737 0.000 1.135 48 S CA -1.549 56.362 58.200 -0.482 0.000 1.003 48 S CB 0.967 63.917 63.200 -0.417 0.000 1.067 48 S HN 0.225 nan 8.310 nan 0.000 0.546 49 P HA 0.208 nan 4.420 nan 0.000 0.269 49 P C -1.084 175.703 177.300 -0.855 0.000 1.217 49 P CA -0.144 62.286 63.100 -1.116 0.000 0.783 49 P CB 0.181 30.841 31.700 -1.734 0.000 0.898 50 Q N 1.081 120.659 119.800 -0.371 0.000 2.309 50 Q HA 0.390 4.736 4.340 0.010 0.000 0.270 50 Q C -0.838 175.150 176.000 -0.020 0.000 1.023 50 Q CA -0.822 54.866 55.803 -0.192 0.000 0.758 50 Q CB 1.670 30.318 28.738 -0.149 0.000 1.247 50 Q HN 0.370 nan 8.270 nan 0.000 0.455 51 L N 4.850 126.041 121.223 -0.054 0.000 2.462 51 L HA 0.077 4.423 4.340 0.010 0.000 0.272 51 L C -0.270 176.455 176.870 -0.242 0.000 1.166 51 L CA 0.805 55.481 54.840 -0.272 0.000 0.880 51 L CB 0.370 42.111 42.059 -0.530 0.000 1.142 51 L HN 0.917 nan 8.230 nan 0.000 0.473 52 L N 5.602 126.710 121.223 -0.192 0.000 2.519 52 L HA 0.265 4.611 4.340 0.010 0.000 0.194 52 L C 0.216 177.109 176.870 0.039 0.000 1.072 52 L CA 0.113 54.904 54.840 -0.083 0.000 0.845 52 L CB 0.408 42.349 42.059 -0.197 0.000 1.138 52 L HN 0.471 nan 8.230 nan 0.000 0.487 53 I N -0.049 120.556 120.570 0.057 0.000 2.569 53 I HA 0.314 4.490 4.170 0.010 0.000 0.296 53 I C -0.991 175.184 176.117 0.097 0.000 1.028 53 I CA -0.604 60.758 61.300 0.102 0.000 1.082 53 I CB 1.664 39.793 38.000 0.215 0.000 1.264 53 I HN 0.050 nan 8.210 nan 0.000 0.429 54 Y N 2.981 123.288 120.300 0.012 0.000 2.581 54 Y HA 0.527 5.082 4.550 0.009 0.000 0.345 54 Y C 0.079 175.970 175.900 -0.015 0.000 1.036 54 Y CA -1.530 56.553 58.100 -0.029 0.000 1.042 54 Y CB 1.266 39.706 38.460 -0.034 0.000 1.289 54 Y HN 0.513 nan 8.280 nan 0.000 0.471 55 K N 2.367 122.785 120.400 0.029 0.000 3.148 55 K HA -0.231 4.095 4.320 0.010 0.000 0.267 55 K C 0.539 177.039 176.600 -0.167 0.000 0.996 55 K CA 0.942 57.157 56.287 -0.120 0.000 0.737 55 K CB -1.736 30.712 32.500 -0.086 0.000 1.308 55 K HN 1.029 nan 8.250 nan 0.000 0.470 56 V N -2.909 116.924 119.914 -0.134 0.000 0.565 56 V HA -0.466 3.660 4.120 0.010 0.000 0.092 56 V C 1.278 177.387 176.094 0.026 0.000 1.978 56 V CA 2.752 65.025 62.300 -0.045 0.000 3.460 56 V CB -1.481 30.341 31.823 -0.002 0.000 0.751 56 V HN 0.800 nan 8.190 nan 0.000 0.781 57 S N -0.416 115.252 115.700 -0.054 0.000 2.663 57 S HA 0.312 4.788 4.470 0.010 0.000 0.243 57 S C 0.117 174.631 174.600 -0.143 0.000 1.009 57 S CA -0.175 57.994 58.200 -0.050 0.000 0.988 57 S CB -0.072 63.116 63.200 -0.020 0.000 0.896 57 S HN 0.709 nan 8.310 nan 0.000 0.502 58 N N 2.636 121.140 118.700 -0.326 0.000 2.425 58 N HA 0.287 5.032 4.740 0.010 0.000 0.268 58 N C -0.642 174.649 175.510 -0.365 0.000 0.991 58 N CA -0.309 52.439 53.050 -0.504 0.000 0.931 58 N CB 1.193 38.995 38.487 -1.141 0.000 1.130 58 N HN 0.323 nan 8.380 nan 0.000 0.493 59 R N 1.383 121.819 120.500 -0.107 0.000 2.438 59 R HA 0.186 4.532 4.340 0.010 0.000 0.287 59 R C 0.012 176.440 176.300 0.212 0.000 1.077 59 R CA -0.379 55.749 56.100 0.047 0.000 1.034 59 R CB 0.649 30.979 30.300 0.049 0.000 0.993 59 R HN 0.405 nan 8.270 nan 0.000 0.459 60 F N 1.862 121.882 119.950 0.116 0.000 2.410 60 F HA 0.040 4.574 4.527 0.011 0.000 0.334 60 F C 0.428 176.257 175.800 0.049 0.000 1.134 60 F CA -0.561 57.529 58.000 0.151 0.000 1.227 60 F CB 0.809 39.845 39.000 0.059 0.000 1.194 60 F HN 0.571 nan 8.300 nan 0.000 0.571 61 S N 2.863 118.055 115.700 -0.847 0.000 2.642 61 S HA 0.329 4.805 4.470 0.010 0.000 0.308 61 S C 1.090 175.432 174.600 -0.429 0.000 1.255 61 S CA 0.026 57.846 58.200 -0.633 0.000 1.057 61 S CB 0.019 62.756 63.200 -0.772 0.000 0.785 61 S HN 1.865 nan 8.310 nan 0.000 0.500 62 G N 1.307 109.989 108.800 -0.197 0.000 2.284 62 G HA2 -0.283 3.683 3.960 0.010 0.000 0.247 62 G HA3 -0.283 3.683 3.960 0.010 0.000 0.247 62 G C 0.128 175.009 174.900 -0.032 0.000 1.012 62 G CA -0.097 44.946 45.100 -0.096 0.000 0.618 62 G HN 1.290 nan 8.290 nan 0.000 0.521 63 V N 4.551 124.451 119.914 -0.024 0.000 2.479 63 V HA 0.377 4.503 4.120 0.010 0.000 0.281 63 V C -0.770 175.365 176.094 0.068 0.000 1.031 63 V CA -0.713 61.586 62.300 -0.001 0.000 1.038 63 V CB 0.907 32.714 31.823 -0.027 0.000 0.981 63 V HN 0.385 nan 8.190 nan 0.000 0.478 64 P HA 0.099 nan 4.420 nan 0.000 0.272 64 P C 0.314 177.737 177.300 0.205 0.000 1.223 64 P CA -0.290 62.912 63.100 0.170 0.000 0.784 64 P CB 0.711 32.526 31.700 0.191 0.000 0.923 65 D N 2.296 122.761 120.400 0.109 0.000 2.392 65 D HA -0.133 4.513 4.640 0.010 0.000 0.228 65 D C 0.958 177.287 176.300 0.049 0.000 1.003 65 D CA 0.418 54.465 54.000 0.078 0.000 0.917 65 D CB -0.123 40.697 40.800 0.034 0.000 0.890 65 D HN 0.395 nan 8.370 nan 0.000 0.532 66 R N -0.517 120.006 120.500 0.039 0.000 2.280 66 R HA 0.076 4.422 4.340 0.010 0.000 0.207 66 R C 0.106 176.264 176.300 -0.237 0.000 1.043 66 R CA 0.332 56.356 56.100 -0.126 0.000 1.006 66 R CB -0.043 30.127 30.300 -0.217 0.000 0.885 66 R HN 0.161 nan 8.270 nan 0.000 0.467 67 F N 0.562 120.487 119.950 -0.042 0.000 2.421 67 F HA 0.244 4.777 4.527 0.009 0.000 0.337 67 F C 0.397 176.154 175.800 -0.071 0.000 1.105 67 F CA -0.579 57.382 58.000 -0.065 0.000 1.049 67 F CB 1.833 40.818 39.000 -0.024 0.000 1.139 67 F HN -0.177 nan 8.300 nan 0.000 0.479 68 S N 1.508 117.248 115.700 0.065 0.000 2.543 68 S HA 0.807 5.283 4.470 0.010 0.000 0.271 68 S C -0.841 173.738 174.600 -0.035 0.000 1.148 68 S CA -0.843 57.364 58.200 0.012 0.000 0.914 68 S CB 1.438 64.629 63.200 -0.014 0.000 1.096 68 S HN 0.949 nan 8.310 nan 0.000 0.471 69 G N 1.154 109.954 108.800 0.000 0.000 2.416 69 G HA2 0.709 4.675 3.960 0.010 0.000 0.329 69 G HA3 0.709 4.675 3.960 0.010 0.000 0.329 69 G C -0.451 174.500 174.900 0.085 0.000 1.173 69 G CA -0.486 44.641 45.100 0.045 0.000 0.929 69 G HN 1.530 nan 8.290 nan 0.000 0.475 70 S N -0.183 115.604 115.700 0.145 0.000 2.638 70 S HA 0.977 5.453 4.470 0.010 0.000 0.274 70 S C -0.093 174.657 174.600 0.251 0.000 1.157 70 S CA -0.206 58.080 58.200 0.143 0.000 0.826 70 S CB 1.884 65.122 63.200 0.062 0.000 1.139 70 S HN 2.428 nan 8.310 nan 0.000 0.474 71 G N -0.199 108.702 108.800 0.169 0.000 2.347 71 G HA2 0.496 4.462 3.960 0.010 0.000 0.477 71 G HA3 0.496 4.462 3.960 0.010 0.000 0.477 71 G C -0.804 174.109 174.900 0.022 0.000 1.349 71 G CA 0.084 45.214 45.100 0.050 0.000 1.000 71 G HN 2.390 nan 8.290 nan 0.000 0.605 72 S N -1.379 114.137 115.700 -0.307 0.000 2.608 72 S HA 0.850 5.326 4.470 0.010 0.000 0.285 72 S C 0.821 175.255 174.600 -0.276 0.000 1.108 72 S CA 0.768 58.892 58.200 -0.126 0.000 0.858 72 S CB 1.175 64.362 63.200 -0.021 0.000 1.077 72 S HN 3.177 nan 8.310 nan 0.000 0.450 73 G N 2.113 110.861 108.800 -0.086 0.000 3.127 73 G HA2 -0.261 3.704 3.960 0.010 0.000 0.280 73 G HA3 -0.261 3.704 3.960 0.010 0.000 0.280 73 G C 0.813 175.663 174.900 -0.084 0.000 1.491 73 G CA 1.224 46.280 45.100 -0.073 0.000 1.029 73 G HN 2.312 nan 8.290 nan 0.000 0.582 74 T N -2.373 112.052 114.554 -0.214 0.000 2.969 74 T HA 0.431 4.787 4.350 0.010 0.000 0.258 74 T C -0.031 174.505 174.700 -0.273 0.000 0.962 74 T CA 1.028 63.060 62.100 -0.113 0.000 0.903 74 T CB 0.833 69.686 68.868 -0.025 0.000 1.177 74 T HN 0.426 nan 8.240 nan 0.000 0.511 75 D N 1.128 121.215 120.400 -0.522 0.000 2.193 75 D HA 0.646 5.292 4.640 0.010 0.000 0.244 75 D C -1.258 174.596 176.300 -0.743 0.000 1.064 75 D CA -0.355 53.404 54.000 -0.401 0.000 0.845 75 D CB 1.104 41.788 40.800 -0.193 0.000 1.148 75 D HN 0.205 nan 8.370 nan 0.000 0.464 76 F N 0.217 120.250 119.950 0.137 0.000 2.565 76 F HA 0.485 5.017 4.527 0.009 0.000 0.313 76 F C 0.362 176.366 175.800 0.340 0.000 1.091 76 F CA -0.624 57.509 58.000 0.221 0.000 0.915 76 F CB 2.297 41.429 39.000 0.221 0.000 1.208 76 F HN -0.064 nan 8.300 nan 0.000 0.453 77 T N 4.224 119.044 114.554 0.443 0.000 2.886 77 T HA 0.442 4.798 4.350 0.010 0.000 0.292 77 T C -1.618 173.049 174.700 -0.055 0.000 1.012 77 T CA -0.568 61.656 62.100 0.206 0.000 0.982 77 T CB 1.800 70.708 68.868 0.066 0.000 1.018 77 T HN 0.439 nan 8.240 nan 0.000 0.451 78 L N 3.618 124.523 121.223 -0.531 0.000 2.287 78 L HA 0.666 5.012 4.340 0.010 0.000 0.287 78 L C -1.054 175.523 176.870 -0.488 0.000 1.022 78 L CA -0.643 53.677 54.840 -0.866 0.000 0.814 78 L CB 0.777 41.688 42.059 -1.913 0.000 1.217 78 L HN 0.609 nan 8.230 nan 0.000 0.420 79 K N 5.914 126.125 120.400 -0.314 0.000 2.259 79 K HA 0.635 4.961 4.320 0.010 0.000 0.252 79 K C -0.805 175.618 176.600 -0.295 0.000 0.936 79 K CA -0.217 55.914 56.287 -0.260 0.000 0.810 79 K CB 2.538 34.934 32.500 -0.173 0.000 1.143 79 K HN 0.522 nan 8.250 nan 0.000 0.427 80 I N 2.701 123.058 120.570 -0.356 0.000 2.420 80 I HA 0.058 4.234 4.170 0.010 0.000 0.282 80 I C 1.051 176.975 176.117 -0.321 0.000 1.019 80 I CA -0.348 60.660 61.300 -0.486 0.000 1.130 80 I CB 1.679 39.333 38.000 -0.577 0.000 1.262 80 I HN 0.841 nan 8.210 nan 0.000 0.454 81 S N 6.000 121.540 115.700 -0.267 0.000 2.353 81 S HA -0.075 4.401 4.470 0.010 0.000 0.222 81 S C 0.967 175.469 174.600 -0.163 0.000 1.035 81 S CA 0.862 58.956 58.200 -0.177 0.000 1.025 81 S CB -0.045 63.074 63.200 -0.135 0.000 0.902 81 S HN 0.650 nan 8.310 nan 0.000 0.440 82 R N 0.769 121.160 120.500 -0.182 0.000 2.507 82 R HA 0.521 4.867 4.340 0.010 0.000 0.298 82 R C -1.651 174.553 176.300 -0.160 0.000 1.087 82 R CA -0.443 55.573 56.100 -0.140 0.000 0.917 82 R CB 2.073 32.314 30.300 -0.097 0.000 1.173 82 R HN 0.100 nan 8.270 nan 0.000 0.472 83 V N 3.169 122.994 119.914 -0.149 0.000 2.599 83 V HA -0.019 4.107 4.120 0.010 0.000 0.300 83 V C 0.581 176.636 176.094 -0.064 0.000 1.034 83 V CA 0.585 62.809 62.300 -0.126 0.000 1.115 83 V CB 0.405 32.170 31.823 -0.097 0.000 0.934 83 V HN 0.683 nan 8.190 nan 0.000 0.485 84 E N 2.720 122.900 120.200 -0.034 0.000 2.244 84 E HA 0.581 4.937 4.350 0.010 0.000 0.266 84 E C 1.023 177.645 176.600 0.037 0.000 0.914 84 E CA -0.338 56.064 56.400 0.004 0.000 0.794 84 E CB 1.889 31.598 29.700 0.016 0.000 1.210 84 E HN 0.611 nan 8.360 nan 0.000 0.414 85 A N 2.212 125.052 122.820 0.032 0.000 1.940 85 A HA -0.278 4.048 4.320 0.010 0.000 0.221 85 A C 1.797 179.415 177.584 0.056 0.000 1.190 85 A CA 2.231 54.292 52.037 0.039 0.000 0.647 85 A CB -0.638 18.379 19.000 0.029 0.000 0.821 85 A HN 0.742 nan 8.150 nan 0.000 0.457 86 E N -0.074 120.166 120.200 0.067 0.000 2.478 86 E HA -0.145 4.211 4.350 0.010 0.000 0.198 86 E C 0.105 176.778 176.600 0.122 0.000 1.046 86 E CA 1.133 57.579 56.400 0.078 0.000 0.870 86 E CB -0.435 29.310 29.700 0.075 0.000 0.818 86 E HN 0.606 nan 8.360 nan 0.000 0.527 87 D N 1.009 121.509 120.400 0.167 0.000 2.348 87 D HA 0.105 4.751 4.640 0.010 0.000 0.211 87 D C 0.699 177.162 176.300 0.270 0.000 0.998 87 D CA 0.050 54.228 54.000 0.298 0.000 0.873 87 D CB 0.284 41.257 40.800 0.289 0.000 0.925 87 D HN 0.226 nan 8.370 nan 0.000 0.524 88 L N 0.797 122.109 121.223 0.149 0.000 2.455 88 L HA 0.387 4.733 4.340 0.010 0.000 0.272 88 L C 1.255 178.159 176.870 0.057 0.000 1.174 88 L CA 0.240 55.151 54.840 0.118 0.000 0.869 88 L CB 0.569 42.670 42.059 0.071 0.000 1.130 88 L HN 0.078 nan 8.230 nan 0.000 0.474 89 G N 3.805 112.635 108.800 0.050 0.000 2.368 89 G HA2 0.195 4.161 3.960 0.010 0.000 0.269 89 G HA3 0.195 4.161 3.960 0.010 0.000 0.269 89 G C -1.486 173.365 174.900 -0.081 0.000 1.291 89 G CA -0.888 44.177 45.100 -0.059 0.000 0.903 89 G HN 0.372 nan 8.290 nan 0.000 0.483 90 I N 0.716 121.165 120.570 -0.202 0.000 2.378 90 I HA 0.448 4.623 4.170 0.010 0.000 0.291 90 I C -1.053 174.834 176.117 -0.383 0.000 0.992 90 I CA -0.715 60.428 61.300 -0.262 0.000 1.154 90 I CB 1.684 39.460 38.000 -0.373 0.000 1.315 90 I HN 0.375 nan 8.210 nan 0.000 0.448 91 Y N 5.491 125.671 120.300 -0.199 0.000 2.328 91 Y HA 0.437 4.993 4.550 0.009 0.000 0.337 91 Y C -0.683 175.203 175.900 -0.023 0.000 1.008 91 Y CA -0.340 57.770 58.100 0.018 0.000 1.129 91 Y CB 0.934 39.483 38.460 0.149 0.000 1.185 91 Y HN 0.324 nan 8.280 nan 0.000 0.476 92 Y N 2.099 122.646 120.300 0.411 0.000 2.364 92 Y HA 0.497 5.052 4.550 0.008 0.000 0.340 92 Y C 0.189 176.305 175.900 0.361 0.000 0.975 92 Y CA -1.439 56.883 58.100 0.370 0.000 1.089 92 Y CB 1.174 39.814 38.460 0.300 0.000 1.192 92 Y HN 0.725 nan 8.280 nan 0.000 0.454 93 c N 2.072 120.796 118.600 0.206 0.000 2.335 93 c HA 0.894 5.470 4.570 0.010 0.000 0.363 93 c C -0.623 173.523 174.090 0.094 0.000 1.198 93 c CA -1.278 54.807 56.329 -0.406 0.000 2.279 93 c CB 0.543 42.383 42.510 -1.115 0.000 2.334 93 c HN 0.864 nan 8.230 nan 0.000 0.559 94 F N 1.464 121.242 119.950 -0.287 0.000 2.688 94 F HA 0.571 5.103 4.527 0.009 0.000 0.308 94 F C -1.525 174.075 175.800 -0.334 0.000 1.117 94 F CA -0.510 57.329 58.000 -0.267 0.000 0.976 94 F CB 1.395 40.262 39.000 -0.222 0.000 1.291 94 F HN 0.840 nan 8.300 nan 0.000 0.439 95 Q N 3.278 122.361 119.800 -1.195 0.000 2.340 95 Q HA 0.678 5.024 4.340 0.010 0.000 0.268 95 Q C -0.658 174.483 176.000 -1.433 0.000 1.031 95 Q CA -0.503 54.692 55.803 -1.013 0.000 0.804 95 Q CB 1.846 30.277 28.738 -0.512 0.000 1.286 95 Q HN 0.938 nan 8.270 nan 0.000 0.448 96 G N 1.216 109.425 108.800 -0.986 0.000 3.651 96 G HA2 0.118 4.083 3.960 0.010 0.000 0.279 96 G HA3 0.118 4.083 3.960 0.010 0.000 0.279 96 G C 0.314 174.928 174.900 -0.476 0.000 1.024 96 G CA -0.140 44.477 45.100 -0.805 0.000 0.813 96 G HN 0.579 nan 8.290 nan 0.000 0.518 97 S N 0.078 115.605 115.700 -0.288 0.000 2.436 97 S HA 0.089 4.565 4.470 0.010 0.000 0.228 97 S C 0.315 174.594 174.600 -0.535 0.000 1.014 97 S CA 0.498 58.581 58.200 -0.194 0.000 0.950 97 S CB -0.012 63.064 63.200 -0.207 0.000 0.784 97 S HN 0.613 nan 8.310 nan 0.000 0.504 98 H N -1.503 117.526 119.070 -0.068 0.000 2.856 98 H HA 0.359 4.921 4.556 0.010 0.000 0.355 98 H C -1.138 174.167 175.328 -0.038 0.000 1.079 98 H CA -0.839 55.191 56.048 -0.030 0.000 1.240 98 H CB 0.968 30.708 29.762 -0.036 0.000 1.701 98 H HN 0.126 nan 8.280 nan 0.000 0.527 99 F N 5.613 125.592 119.950 0.049 0.000 2.529 99 F HA 0.239 4.772 4.527 0.010 0.000 0.365 99 F C -1.845 174.002 175.800 0.079 0.000 1.102 99 F CA -1.386 56.638 58.000 0.039 0.000 1.271 99 F CB 0.686 39.752 39.000 0.111 0.000 1.120 99 F HN 0.362 nan 8.300 nan 0.000 0.579 100 P HA 0.295 nan 4.420 nan 0.000 0.286 100 P C -2.928 174.039 177.300 -0.554 0.000 1.261 100 P CA -1.749 60.569 63.100 -1.304 0.000 0.821 100 P CB 0.948 32.036 31.700 -1.020 0.000 1.013 101 P HA 0.061 nan 4.420 nan 0.000 0.269 101 P C -0.327 176.801 177.300 -0.286 0.000 1.215 101 P CA 0.441 63.237 63.100 -0.507 0.000 0.780 101 P CB 0.332 31.724 31.700 -0.513 0.000 0.898 102 T N -1.278 113.035 114.554 -0.402 0.000 2.903 102 T HA 0.683 5.039 4.350 0.010 0.000 0.299 102 T C -0.760 173.868 174.700 -0.120 0.000 1.093 102 T CA -0.611 61.419 62.100 -0.116 0.000 1.002 102 T CB 0.799 69.632 68.868 -0.058 0.000 1.127 102 T HN 0.101 nan 8.240 nan 0.000 0.488 103 F N 0.458 120.549 119.950 0.235 0.000 2.507 103 F HA 0.708 5.240 4.527 0.008 0.000 0.327 103 F C 1.271 177.185 175.800 0.191 0.000 1.068 103 F CA -0.537 57.624 58.000 0.267 0.000 0.965 103 F CB 1.636 40.756 39.000 0.200 0.000 1.192 103 F HN 1.014 nan 8.300 nan 0.000 0.476 104 G N 0.126 109.178 108.800 0.420 0.000 2.616 104 G HA2 0.374 4.340 3.960 0.010 0.000 0.268 104 G HA3 0.374 4.340 3.960 0.010 0.000 0.268 104 G C 0.975 176.102 174.900 0.378 0.000 1.213 104 G CA -0.264 45.018 45.100 0.303 0.000 0.926 104 G HN 0.922 nan 8.290 nan 0.000 0.523 105 G N -1.432 107.530 108.800 0.271 0.000 2.598 105 G HA2 0.458 4.424 3.960 0.010 0.000 0.215 105 G HA3 0.458 4.424 3.960 0.010 0.000 0.215 105 G C 0.990 176.030 174.900 0.234 0.000 1.131 105 G CA 0.982 46.233 45.100 0.252 0.000 0.785 105 G HN 1.990 nan 8.290 nan 0.000 0.539 106 G N -1.942 106.951 108.800 0.156 0.000 2.719 106 G HA2 0.166 4.132 3.960 0.010 0.000 0.686 106 G HA3 0.166 4.132 3.960 0.010 0.000 0.686 106 G C -0.614 174.217 174.900 -0.115 0.000 1.201 106 G CA -0.351 44.615 45.100 -0.224 0.000 0.768 106 G HN 0.619 nan 8.290 nan 0.000 0.629 107 T N 1.466 115.952 114.554 -0.113 0.000 2.881 107 T HA 0.490 4.845 4.350 0.010 0.000 0.291 107 T C 0.208 174.858 174.700 -0.084 0.000 0.990 107 T CA -0.600 61.468 62.100 -0.053 0.000 0.976 107 T CB 1.540 70.448 68.868 0.066 0.000 0.970 107 T HN 0.742 nan 8.240 nan 0.000 0.438 108 K N 4.223 124.487 120.400 -0.227 0.000 2.219 108 K HA 0.337 4.663 4.320 0.010 0.000 0.280 108 K C -0.297 176.273 176.600 -0.049 0.000 1.104 108 K CA -0.696 55.473 56.287 -0.196 0.000 0.925 108 K CB 0.063 32.305 32.500 -0.429 0.000 1.261 108 K HN 0.357 nan 8.250 nan 0.000 0.445 109 L N 5.461 126.738 121.223 0.090 0.000 2.418 109 L HA 0.133 4.479 4.340 0.010 0.000 0.274 109 L C -0.399 176.523 176.870 0.088 0.000 1.135 109 L CA 0.854 55.751 54.840 0.094 0.000 0.870 109 L CB 0.221 42.389 42.059 0.181 0.000 1.154 109 L HN 0.775 nan 8.230 nan 0.000 0.462 110 E N 4.179 124.421 120.200 0.069 0.000 2.446 110 E HA 0.526 4.882 4.350 0.010 0.000 0.276 110 E C -1.117 175.516 176.600 0.056 0.000 0.969 110 E CA -1.071 55.371 56.400 0.071 0.000 0.800 110 E CB 1.333 31.090 29.700 0.095 0.000 1.341 110 E HN 0.364 nan 8.360 nan 0.000 0.460 111 I N -0.729 119.870 120.570 0.048 0.000 2.612 111 I HA 0.359 4.534 4.170 0.010 0.000 0.295 111 I C 0.431 176.569 176.117 0.034 0.000 1.011 111 I CA -0.750 60.570 61.300 0.033 0.000 1.326 111 I CB 0.234 38.251 38.000 0.027 0.000 1.427 111 I HN 0.435 nan 8.210 nan 0.000 0.537 129 V N 4.198 124.011 119.914 -0.168 0.000 2.585 129 V HA 0.271 4.396 4.120 0.010 0.000 0.296 129 V C 0.109 176.106 176.094 -0.161 0.000 1.035 129 V CA 0.892 63.028 62.300 -0.273 0.000 1.084 129 V CB 0.815 32.113 31.823 -0.874 0.000 0.953 129 V HN 0.255 nan 8.190 nan 0.000 0.483 130 Q N 4.804 124.573 119.800 -0.053 0.000 2.359 130 Q HA 0.739 5.085 4.340 0.010 0.000 0.274 130 Q C -2.076 173.941 176.000 0.029 0.000 1.074 130 Q CA -1.084 54.718 55.803 -0.002 0.000 0.810 130 Q CB 2.326 31.070 28.738 0.011 0.000 1.342 130 Q HN 0.452 nan 8.270 nan 0.000 0.427 131 L N 2.231 123.475 121.223 0.035 0.000 2.343 131 L HA 0.364 4.710 4.340 0.010 0.000 0.278 131 L C -0.612 176.271 176.870 0.021 0.000 0.996 131 L CA -0.381 54.477 54.840 0.030 0.000 0.831 131 L CB 1.913 43.978 42.059 0.010 0.000 1.232 131 L HN 0.586 nan 8.230 nan 0.000 0.413 132 Q N 3.645 123.446 119.800 0.001 0.000 2.303 132 Q HA 0.422 4.768 4.340 0.010 0.000 0.257 132 Q C -0.849 175.146 176.000 -0.008 0.000 0.941 132 Q CA -0.193 55.609 55.803 -0.000 0.000 0.931 132 Q CB 1.898 30.628 28.738 -0.012 0.000 1.215 132 Q HN 0.538 nan 8.270 nan 0.000 0.437 133 Q N 0.727 120.535 119.800 0.013 0.000 2.266 133 Q HA 0.436 4.782 4.340 0.010 0.000 0.261 133 Q C 0.017 176.031 176.000 0.023 0.000 0.985 133 Q CA -0.628 55.189 55.803 0.025 0.000 0.873 133 Q CB 1.566 30.331 28.738 0.047 0.000 1.306 133 Q HN 0.682 nan 8.270 nan 0.000 0.447 134 S N 0.305 116.024 115.700 0.032 0.000 2.587 134 S HA 0.288 4.764 4.470 0.010 0.000 0.260 134 S C 0.641 175.258 174.600 0.028 0.000 1.353 134 S CA -0.497 57.721 58.200 0.030 0.000 0.995 134 S CB 0.355 63.581 63.200 0.044 0.000 0.912 134 S HN 0.719 nan 8.310 nan 0.000 0.568 135 G N 0.782 109.596 108.800 0.023 0.000 2.667 135 G HA2 0.440 4.406 3.960 0.010 0.000 0.250 135 G HA3 0.440 4.406 3.960 0.010 0.000 0.250 135 G C -2.345 172.567 174.900 0.020 0.000 1.212 135 G CA -1.315 43.796 45.100 0.018 0.000 0.874 135 G HN 0.675 nan 8.290 nan 0.000 0.561 136 P HA 0.163 nan 4.420 nan 0.000 0.269 136 P C -0.742 176.569 177.300 0.018 0.000 1.215 136 P CA 0.154 63.264 63.100 0.016 0.000 0.780 136 P CB 1.116 32.822 31.700 0.011 0.000 0.898 137 E N 1.871 122.084 120.200 0.022 0.000 2.210 137 E HA 0.381 4.737 4.350 0.010 0.000 0.266 137 E C -0.740 175.870 176.600 0.016 0.000 0.883 137 E CA -0.804 55.605 56.400 0.016 0.000 0.761 137 E CB 1.529 31.235 29.700 0.010 0.000 1.156 137 E HN 0.308 nan 8.360 nan 0.000 0.412 138 L N 3.334 124.563 121.223 0.010 0.000 2.276 138 L HA 0.470 4.816 4.340 0.010 0.000 0.286 138 L C 0.279 177.151 176.870 0.004 0.000 1.024 138 L CA -0.560 54.286 54.840 0.010 0.000 0.826 138 L CB 0.240 42.304 42.059 0.008 0.000 1.211 138 L HN 0.230 nan 8.230 nan 0.000 0.422 139 K N 2.678 123.080 120.400 0.004 0.000 2.378 139 K HA 0.661 4.987 4.320 0.010 0.000 0.244 139 K C -0.551 176.047 176.600 -0.003 0.000 1.039 139 K CA -0.908 55.376 56.287 -0.005 0.000 0.863 139 K CB 2.529 35.020 32.500 -0.015 0.000 1.326 139 K HN 0.337 nan 8.250 nan 0.000 0.460 140 K N 1.683 122.078 120.400 -0.009 0.000 2.203 140 K HA 0.394 4.719 4.320 0.010 0.000 0.251 140 K C -2.469 174.123 176.600 -0.012 0.000 0.944 140 K CA -1.992 54.291 56.287 -0.007 0.000 0.829 140 K CB 1.256 33.751 32.500 -0.009 0.000 1.125 140 K HN 0.338 nan 8.250 nan 0.000 0.430 141 P HA -0.132 nan 4.420 nan 0.000 0.264 141 P C 0.537 177.825 177.300 -0.021 0.000 1.183 141 P CA 1.020 64.114 63.100 -0.011 0.000 0.763 141 P CB 0.630 32.329 31.700 -0.003 0.000 0.807 142 G N 2.034 110.815 108.800 -0.031 0.000 2.258 142 G HA2 -0.188 3.777 3.960 0.010 0.000 0.233 142 G HA3 -0.188 3.777 3.960 0.010 0.000 0.233 142 G C 0.193 175.064 174.900 -0.049 0.000 1.006 142 G CA -0.088 44.989 45.100 -0.038 0.000 0.620 142 G HN 0.579 nan 8.290 nan 0.000 0.511 143 E N 0.254 120.425 120.200 -0.048 0.000 2.855 143 E HA 0.580 4.935 4.350 0.010 0.000 0.259 143 E C -0.055 176.497 176.600 -0.079 0.000 1.390 143 E CA 0.204 56.571 56.400 -0.055 0.000 1.069 143 E CB 0.446 30.120 29.700 -0.044 0.000 1.172 143 E HN 0.186 nan 8.360 nan 0.000 0.668 144 T N 0.172 114.677 114.554 -0.082 0.000 2.916 144 T HA 0.542 4.897 4.350 0.010 0.000 0.292 144 T C -0.884 173.755 174.700 -0.102 0.000 1.055 144 T CA -0.811 61.223 62.100 -0.109 0.000 1.009 144 T CB 1.594 70.398 68.868 -0.106 0.000 1.118 144 T HN 0.346 nan 8.240 nan 0.000 0.497 145 V N -0.191 119.643 119.914 -0.133 0.000 2.971 145 V HA 0.738 4.864 4.120 0.010 0.000 0.309 145 V C -0.931 175.091 176.094 -0.121 0.000 1.130 145 V CA -1.093 61.141 62.300 -0.111 0.000 0.964 145 V CB 2.152 33.904 31.823 -0.119 0.000 1.029 145 V HN 0.840 nan 8.190 nan 0.000 0.427 146 K N 3.413 123.778 120.400 -0.058 0.000 2.626 146 K HA 0.594 4.920 4.320 0.010 0.000 0.223 146 K C -1.114 175.530 176.600 0.074 0.000 0.992 146 K CA -0.548 55.736 56.287 -0.004 0.000 1.024 146 K CB 1.071 33.580 32.500 0.014 0.000 1.225 146 K HN 0.807 nan 8.250 nan 0.000 0.498 147 I N 2.608 123.191 120.570 0.022 0.000 2.575 147 I HA 0.066 4.242 4.170 0.010 0.000 0.285 147 I C 0.670 176.885 176.117 0.165 0.000 1.085 147 I CA -0.113 61.232 61.300 0.075 0.000 1.403 147 I CB 1.408 39.437 38.000 0.049 0.000 1.409 147 I HN 0.550 nan 8.210 nan 0.000 0.557 148 S N 4.674 120.445 115.700 0.119 0.000 2.621 148 S HA 0.651 5.127 4.470 0.010 0.000 0.302 148 S C -0.753 173.853 174.600 0.010 0.000 1.093 148 S CA -0.777 57.392 58.200 -0.052 0.000 1.017 148 S CB 2.016 65.122 63.200 -0.155 0.000 1.077 148 S HN 0.801 nan 8.310 nan 0.000 0.517 149 c N 2.627 121.167 118.600 -0.099 0.000 2.781 149 c HA 0.578 5.154 4.570 0.010 0.000 0.348 149 c C -0.692 173.322 174.090 -0.125 0.000 1.051 149 c CA -0.557 55.728 56.329 -0.073 0.000 1.347 149 c CB -0.234 42.209 42.510 -0.113 0.000 1.846 149 c HN 1.084 nan 8.230 nan 0.000 0.473 150 K N 4.685 125.016 120.400 -0.115 0.000 2.267 150 K HA 0.656 4.981 4.320 0.010 0.000 0.282 150 K C 0.267 176.829 176.600 -0.064 0.000 1.078 150 K CA -0.049 56.156 56.287 -0.137 0.000 0.903 150 K CB 1.056 33.474 32.500 -0.136 0.000 1.111 150 K HN 0.869 nan 8.250 nan 0.000 0.475 151 A N 3.672 126.466 122.820 -0.043 0.000 2.401 151 A HA 0.346 4.672 4.320 0.010 0.000 0.259 151 A C -0.484 177.068 177.584 -0.054 0.000 1.103 151 A CA -0.016 52.067 52.037 0.077 0.000 0.789 151 A CB 0.663 19.791 19.000 0.213 0.000 1.035 151 A HN 0.738 nan 8.150 nan 0.000 0.491 152 T N 2.006 116.582 114.554 0.036 0.000 2.909 152 T HA 0.489 4.845 4.350 0.010 0.000 0.299 152 T C -0.079 174.663 174.700 0.069 0.000 1.073 152 T CA -0.462 61.635 62.100 -0.005 0.000 0.999 152 T CB 1.097 69.959 68.868 -0.010 0.000 1.098 152 T HN 0.760 nan 8.240 nan 0.000 0.477 153 N N 0.771 119.485 118.700 0.024 0.000 2.776 153 N HA -0.164 4.582 4.740 0.010 0.000 0.250 153 N C -0.795 174.802 175.510 0.145 0.000 1.112 153 N CA 1.369 54.451 53.050 0.053 0.000 0.733 153 N CB -1.665 36.837 38.487 0.025 0.000 1.097 153 N HN 0.869 nan 8.380 nan 0.000 0.558 154 Y N -4.084 116.208 120.300 -0.014 0.000 2.565 154 Y HA 0.636 5.192 4.550 0.010 0.000 0.330 154 Y C -0.783 175.172 175.900 0.092 0.000 1.150 154 Y CA -1.002 57.111 58.100 0.022 0.000 1.055 154 Y CB 0.547 38.985 38.460 -0.036 0.000 1.337 154 Y HN 0.097 nan 8.280 nan 0.000 0.457 155 A N 4.086 126.970 122.820 0.107 0.000 2.500 155 A HA 0.157 4.483 4.320 0.010 0.000 0.285 155 A C 0.753 178.302 177.584 -0.058 0.000 1.183 155 A CA 0.000 52.054 52.037 0.028 0.000 0.851 155 A CB -1.132 17.938 19.000 0.115 0.000 1.091 155 A HN 0.967 nan 8.150 nan 0.000 0.521 156 F N 3.577 123.269 119.950 -0.430 0.000 2.111 156 F HA -0.292 4.241 4.527 0.009 0.000 0.300 156 F C 2.488 178.264 175.800 -0.039 0.000 1.088 156 F CA 2.883 60.655 58.000 -0.380 0.000 1.243 156 F CB -0.274 38.566 39.000 -0.267 0.000 0.996 156 F HN 0.577 nan 8.300 nan 0.000 0.483 157 T N -3.562 110.992 114.554 -0.000 0.000 3.113 157 T HA -0.004 4.352 4.350 0.010 0.000 0.256 157 T C 1.392 176.081 174.700 -0.019 0.000 1.131 157 T CA 0.870 62.940 62.100 -0.050 0.000 1.074 157 T CB -0.384 68.508 68.868 0.041 0.000 0.944 157 T HN 0.173 nan 8.240 nan 0.000 0.516 158 D N 0.606 121.039 120.400 0.055 0.000 2.091 158 D HA 0.116 4.762 4.640 0.010 0.000 0.199 158 D C 0.139 176.391 176.300 -0.081 0.000 0.980 158 D CA 1.081 55.088 54.000 0.011 0.000 0.831 158 D CB -0.072 40.797 40.800 0.115 0.000 0.987 158 D HN 0.488 nan 8.370 nan 0.000 0.460 159 Y N -0.198 120.172 120.300 0.116 0.000 2.545 159 Y HA 0.439 4.995 4.550 0.009 0.000 0.324 159 Y C 0.929 176.808 175.900 -0.035 0.000 1.220 159 Y CA -0.862 57.283 58.100 0.075 0.000 1.290 159 Y CB 1.230 39.740 38.460 0.083 0.000 1.355 159 Y HN -0.287 nan 8.280 nan 0.000 0.516 160 S N 0.702 116.459 115.700 0.095 0.000 2.713 160 S HA 0.505 4.981 4.470 0.010 0.000 0.277 160 S C -0.988 173.514 174.600 -0.164 0.000 1.168 160 S CA -0.664 57.490 58.200 -0.076 0.000 0.994 160 S CB 1.006 64.103 63.200 -0.172 0.000 1.054 160 S HN 0.475 nan 8.310 nan 0.000 0.555 161 M N 2.039 121.482 119.600 -0.261 0.000 2.253 161 M HA 0.383 4.869 4.480 0.010 0.000 0.314 161 M C -1.192 174.782 176.300 -0.544 0.000 1.019 161 M CA -0.163 54.920 55.300 -0.361 0.000 0.932 161 M CB 1.017 33.438 32.600 -0.299 0.000 1.606 161 M HN 0.643 nan 8.290 nan 0.000 0.430 162 H N 2.366 121.203 119.070 -0.387 0.000 2.544 162 H HA 0.480 5.042 4.556 0.009 0.000 0.342 162 H C -1.449 173.450 175.328 -0.716 0.000 1.185 162 H CA -0.139 55.720 56.048 -0.316 0.000 1.264 162 H CB 1.170 30.872 29.762 -0.100 0.000 1.607 162 H HN 0.739 nan 8.280 nan 0.000 0.550 163 W N 0.764 121.861 121.300 -0.339 0.000 2.756 163 W HA 0.407 5.073 4.660 0.010 0.000 0.333 163 W C -1.051 175.298 176.519 -0.283 0.000 1.025 163 W CA -0.491 56.695 57.345 -0.265 0.000 1.246 163 W CB 1.376 30.752 29.460 -0.141 0.000 1.358 163 W HN 0.143 nan 8.180 nan 0.000 0.444 164 V N 3.454 123.364 119.914 -0.007 0.000 2.513 164 V HA 0.433 4.558 4.120 0.010 0.000 0.299 164 V C -0.077 176.110 176.094 0.156 0.000 1.035 164 V CA -1.394 60.910 62.300 0.008 0.000 0.889 164 V CB 1.695 33.421 31.823 -0.163 0.000 0.988 164 V HN 0.393 nan 8.190 nan 0.000 0.440 165 K N 3.715 124.150 120.400 0.058 0.000 2.185 165 K HA 0.510 4.836 4.320 0.010 0.000 0.269 165 K C -0.632 175.932 176.600 -0.060 0.000 0.987 165 K CA -0.507 55.725 56.287 -0.092 0.000 0.865 165 K CB 1.218 33.696 32.500 -0.036 0.000 1.090 165 K HN 0.765 nan 8.250 nan 0.000 0.450 166 Q N 3.435 123.163 119.800 -0.119 0.000 2.363 166 Q HA 0.396 4.742 4.340 0.010 0.000 0.265 166 Q C -1.122 174.827 176.000 -0.084 0.000 1.032 166 Q CA -0.642 55.131 55.803 -0.050 0.000 0.746 166 Q CB 1.667 30.465 28.738 0.101 0.000 1.237 166 Q HN 0.801 nan 8.270 nan 0.000 0.475 167 A N 4.811 127.610 122.820 -0.035 0.000 2.366 167 A HA 0.253 4.579 4.320 0.010 0.000 0.250 167 A C -1.721 175.866 177.584 0.005 0.000 1.099 167 A CA -0.950 51.083 52.037 -0.007 0.000 0.794 167 A CB -0.173 18.849 19.000 0.037 0.000 1.056 167 A HN 0.771 nan 8.150 nan 0.000 0.499 168 P HA -0.108 nan 4.420 nan 0.000 0.218 168 P C 1.484 178.808 177.300 0.040 0.000 1.148 168 P CA 1.860 64.975 63.100 0.026 0.000 0.822 168 P CB 0.098 31.817 31.700 0.031 0.000 0.784 169 G N -1.816 107.013 108.800 0.049 0.000 2.484 169 G HA2 0.130 4.096 3.960 0.010 0.000 0.218 169 G HA3 0.130 4.096 3.960 0.010 0.000 0.218 169 G C 1.192 176.137 174.900 0.075 0.000 1.130 169 G CA 0.793 45.930 45.100 0.063 0.000 0.784 169 G HN 0.424 nan 8.290 nan 0.000 0.543 170 G N -0.502 108.339 108.800 0.068 0.000 2.284 170 G HA2 -0.204 3.762 3.960 0.010 0.000 0.201 170 G HA3 -0.204 3.762 3.960 0.010 0.000 0.201 170 G C -0.007 174.932 174.900 0.065 0.000 0.998 170 G CA 0.058 45.214 45.100 0.093 0.000 0.651 170 G HN 0.375 nan 8.290 nan 0.000 0.489 171 D N 0.861 121.298 120.400 0.062 0.000 2.472 171 D HA 0.344 4.990 4.640 0.010 0.000 0.237 171 D C 0.641 176.900 176.300 -0.069 0.000 1.141 171 D CA 0.629 54.654 54.000 0.042 0.000 0.875 171 D CB 0.969 41.819 40.800 0.082 0.000 1.192 171 D HN 0.312 nan 8.370 nan 0.000 0.450 172 L N 2.615 123.744 121.223 -0.156 0.000 2.322 172 L HA 0.411 4.757 4.340 0.010 0.000 0.281 172 L C 0.455 177.368 176.870 0.072 0.000 1.014 172 L CA -0.514 54.148 54.840 -0.297 0.000 0.815 172 L CB 1.306 42.700 42.059 -1.110 0.000 1.247 172 L HN 0.036 nan 8.230 nan 0.000 0.421 173 K N 2.402 122.903 120.400 0.169 0.000 2.468 173 K HA 0.309 4.635 4.320 0.010 0.000 0.252 173 K C -1.487 175.366 176.600 0.421 0.000 0.932 173 K CA -0.932 55.578 56.287 0.371 0.000 0.794 173 K CB 2.684 35.422 32.500 0.398 0.000 1.241 173 K HN 0.278 nan 8.250 nan 0.000 0.428 174 Y N 2.749 123.278 120.300 0.382 0.000 2.496 174 Y HA -0.022 4.533 4.550 0.008 0.000 0.334 174 Y C 0.874 176.948 175.900 0.289 0.000 1.080 174 Y CA 0.277 58.577 58.100 0.333 0.000 1.355 174 Y CB 0.568 39.224 38.460 0.327 0.000 1.193 174 Y HN 0.416 nan 8.280 nan 0.000 0.523 175 V N 5.039 124.763 119.914 -0.317 0.000 2.500 175 V HA 0.264 4.389 4.120 0.010 0.000 0.243 175 V C 1.158 177.232 176.094 -0.033 0.000 1.039 175 V CA 1.434 63.388 62.300 -0.578 0.000 1.053 175 V CB -0.672 30.793 31.823 -0.597 0.000 0.695 175 V HN 1.074 nan 8.190 nan 0.000 0.463 176 G N -1.227 107.373 108.800 -0.335 0.000 2.352 176 G HA2 0.237 4.203 3.960 0.010 0.000 0.283 176 G HA3 0.237 4.203 3.960 0.010 0.000 0.283 176 G C -2.037 172.892 174.900 0.049 0.000 1.308 176 G CA -0.301 44.823 45.100 0.041 0.000 0.892 176 G HN 0.607 nan 8.290 nan 0.000 0.504 177 W N -0.666 120.631 121.300 -0.006 0.000 3.038 177 W HA 0.874 5.540 4.660 0.009 0.000 0.347 177 W C -1.744 174.580 176.519 -0.325 0.000 1.219 177 W CA -1.515 55.643 57.345 -0.311 0.000 1.142 177 W CB 1.152 30.471 29.460 -0.236 0.000 1.484 177 W HN 0.869 nan 8.180 nan 0.000 0.586 178 I N 3.180 123.646 120.570 -0.174 0.000 2.607 178 I HA 0.266 4.442 4.170 0.010 0.000 0.290 178 I C -0.920 175.252 176.117 0.092 0.000 1.129 178 I CA -0.922 60.276 61.300 -0.170 0.000 1.042 178 I CB 1.688 39.622 38.000 -0.109 0.000 1.242 178 I HN 0.646 nan 8.210 nan 0.000 0.421 179 N N 4.860 123.605 118.700 0.076 0.000 2.416 179 N HA -0.004 4.742 4.740 0.010 0.000 0.265 179 N C 0.955 176.480 175.510 0.025 0.000 1.195 179 N CA 0.552 53.678 53.050 0.127 0.000 0.943 179 N CB 1.157 39.714 38.487 0.117 0.000 1.115 179 N HN 0.776 nan 8.380 nan 0.000 0.481 180 T N 0.259 114.783 114.554 -0.050 0.000 3.163 180 T HA -0.008 4.348 4.350 0.010 0.000 0.260 180 T C 1.136 175.801 174.700 -0.058 0.000 1.156 180 T CA 0.782 62.788 62.100 -0.156 0.000 1.072 180 T CB 0.141 68.721 68.868 -0.479 0.000 0.937 180 T HN 0.621 nan 8.240 nan 0.000 0.528 181 E N 0.808 121.002 120.200 -0.010 0.000 2.290 181 E HA 0.001 4.357 4.350 0.010 0.000 0.197 181 E C 1.955 178.575 176.600 0.033 0.000 0.948 181 E CA 0.942 57.351 56.400 0.015 0.000 0.895 181 E CB 0.434 30.140 29.700 0.010 0.000 0.865 181 E HN 0.674 nan 8.360 nan 0.000 0.486 182 T N -2.573 112.003 114.554 0.037 0.000 3.023 182 T HA 0.099 4.455 4.350 0.010 0.000 0.253 182 T C 0.013 174.738 174.700 0.042 0.000 1.038 182 T CA 0.450 62.573 62.100 0.038 0.000 0.962 182 T CB 0.113 69.003 68.868 0.037 0.000 1.018 182 T HN 0.005 nan 8.240 nan 0.000 0.521 183 D N 0.585 121.015 120.400 0.050 0.000 2.911 183 D HA -0.118 4.528 4.640 0.010 0.000 0.227 183 D C -0.276 176.053 176.300 0.048 0.000 1.164 183 D CA 1.051 55.091 54.000 0.066 0.000 0.782 183 D CB -1.357 39.489 40.800 0.076 0.000 1.094 183 D HN 0.596 nan 8.370 nan 0.000 0.425 184 E N 0.643 120.855 120.200 0.020 0.000 2.115 184 E HA 0.396 4.752 4.350 0.010 0.000 0.282 184 E C -2.462 174.076 176.600 -0.102 0.000 0.987 184 E CA -1.959 54.430 56.400 -0.019 0.000 0.797 184 E CB 1.231 30.919 29.700 -0.022 0.000 1.086 184 E HN 0.013 nan 8.360 nan 0.000 0.397 185 P HA 0.356 nan 4.420 nan 0.000 0.285 185 P C -0.957 176.096 177.300 -0.410 0.000 1.269 185 P CA -0.670 62.309 63.100 -0.202 0.000 0.844 185 P CB 1.655 33.353 31.700 -0.004 0.000 1.094 186 T N 1.823 115.941 114.554 -0.726 0.000 2.991 186 T HA 0.539 4.895 4.350 0.010 0.000 0.303 186 T C -0.883 173.546 174.700 -0.452 0.000 1.015 186 T CA -0.011 61.684 62.100 -0.676 0.000 1.007 186 T CB 0.249 68.290 68.868 -1.379 0.000 1.034 186 T HN 0.130 nan 8.240 nan 0.000 0.446 187 F N 1.487 121.449 119.950 0.020 0.000 2.538 187 F HA 0.764 5.297 4.527 0.010 0.000 0.325 187 F C 0.658 176.723 175.800 0.441 0.000 1.066 187 F CA -1.169 56.957 58.000 0.209 0.000 0.946 187 F CB 1.244 40.269 39.000 0.042 0.000 1.199 187 F HN 0.617 nan 8.300 nan 0.000 0.473 188 A N 1.206 124.505 122.820 0.797 0.000 2.354 188 A HA 0.229 4.555 4.320 0.010 0.000 0.269 188 A C 1.030 178.875 177.584 0.435 0.000 1.109 188 A CA -0.508 51.957 52.037 0.713 0.000 0.800 188 A CB 0.109 19.457 19.000 0.581 0.000 1.045 188 A HN 0.873 nan 8.150 nan 0.000 0.489 189 D N 1.041 121.622 120.400 0.302 0.000 2.200 189 D HA -0.174 4.472 4.640 0.010 0.000 0.192 189 D C 0.291 176.580 176.300 -0.018 0.000 1.008 189 D CA 1.867 55.947 54.000 0.135 0.000 0.872 189 D CB -0.015 40.847 40.800 0.103 0.000 0.923 189 D HN 0.616 nan 8.370 nan 0.000 0.447 190 D N -1.081 119.236 120.400 -0.139 0.000 2.332 190 D HA 0.004 4.650 4.640 0.010 0.000 0.244 190 D C 0.577 176.298 176.300 -0.965 0.000 1.136 190 D CA 0.192 53.903 54.000 -0.483 0.000 0.884 190 D CB -0.231 40.222 40.800 -0.579 0.000 0.906 190 D HN 0.334 nan 8.370 nan 0.000 0.520 191 F N -0.505 119.337 119.950 -0.179 0.000 2.960 191 F HA 0.135 4.672 4.527 0.015 0.000 0.345 191 F C 1.755 177.314 175.800 -0.402 0.000 1.147 191 F CA -0.605 57.111 58.000 -0.474 0.000 1.099 191 F CB 0.738 39.416 39.000 -0.535 0.000 1.219 191 F HN -0.321 nan 8.300 nan 0.000 0.525 192 K N 1.094 121.417 120.400 -0.128 0.000 1.969 192 K HA -0.107 4.219 4.320 0.010 0.000 0.223 192 K C 2.245 178.661 176.600 -0.306 0.000 1.048 192 K CA 1.519 57.669 56.287 -0.228 0.000 0.983 192 K CB -1.197 31.256 32.500 -0.078 0.000 0.738 192 K HN 0.356 nan 8.250 nan 0.000 0.446 193 G N 1.656 110.373 108.800 -0.140 0.000 2.875 193 G HA2 -0.343 3.623 3.960 0.010 0.000 0.227 193 G HA3 -0.343 3.623 3.960 0.010 0.000 0.227 193 G C 1.310 176.153 174.900 -0.094 0.000 1.259 193 G CA 1.800 46.844 45.100 -0.094 0.000 0.780 193 G HN 0.427 nan 8.290 nan 0.000 0.685 194 R N -0.429 120.092 120.500 0.034 0.000 2.334 194 R HA 0.317 4.663 4.340 0.010 0.000 0.220 194 R C -0.495 175.652 176.300 -0.256 0.000 0.917 194 R CA -0.302 55.743 56.100 -0.092 0.000 1.073 194 R CB 0.093 30.319 30.300 -0.124 0.000 1.056 194 R HN 0.261 nan 8.270 nan 0.000 0.506 195 F N 0.565 120.293 119.950 -0.370 0.000 2.450 195 F HA 0.652 5.184 4.527 0.007 0.000 0.332 195 F C 0.270 175.695 175.800 -0.626 0.000 1.093 195 F CA -1.678 56.065 58.000 -0.428 0.000 1.003 195 F CB 1.612 40.411 39.000 -0.334 0.000 1.151 195 F HN -0.143 nan 8.300 nan 0.000 0.474 196 A N 2.858 125.543 122.820 -0.225 0.000 2.455 196 A HA 0.802 5.127 4.320 0.010 0.000 0.300 196 A C -1.763 175.841 177.584 0.033 0.000 1.040 196 A CA -0.506 51.482 52.037 -0.082 0.000 0.697 196 A CB 0.723 19.670 19.000 -0.089 0.000 1.265 196 A HN 0.432 nan 8.150 nan 0.000 0.407 197 F N 1.525 121.619 119.950 0.239 0.000 2.422 197 F HA 0.768 5.302 4.527 0.010 0.000 0.333 197 F C 1.023 176.880 175.800 0.095 0.000 1.095 197 F CA -0.526 57.505 58.000 0.052 0.000 1.038 197 F CB 2.084 41.048 39.000 -0.061 0.000 1.156 197 F HN 0.757 nan 8.300 nan 0.000 0.483 198 S N 2.371 118.297 115.700 0.377 0.000 2.752 198 S HA 0.969 5.445 4.470 0.010 0.000 0.284 198 S C -1.363 173.511 174.600 0.457 0.000 1.189 198 S CA -0.862 57.517 58.200 0.298 0.000 0.835 198 S CB 2.354 65.635 63.200 0.135 0.000 1.192 198 S HN 0.794 nan 8.310 nan 0.000 0.506 199 L N -2.246 119.233 121.223 0.426 0.000 2.869 199 L HA 0.870 5.215 4.340 0.010 0.000 0.265 199 L C -1.971 175.150 176.870 0.417 0.000 1.011 199 L CA -0.561 54.606 54.840 0.545 0.000 0.913 199 L CB 1.351 43.710 42.059 0.499 0.000 1.490 199 L HN 0.718 nan 8.230 nan 0.000 0.410 200 D N -0.005 120.625 120.400 0.382 0.000 2.400 200 D HA 0.289 4.935 4.640 0.010 0.000 0.272 200 D C 1.002 177.309 176.300 0.013 0.000 1.220 200 D CA 0.467 54.589 54.000 0.203 0.000 0.897 200 D CB 1.176 42.133 40.800 0.261 0.000 1.134 200 D HN 0.893 nan 8.370 nan 0.000 0.507 201 T N -0.884 113.731 114.554 0.102 0.000 2.946 201 T HA -0.213 4.142 4.350 0.010 0.000 0.271 201 T C 1.835 176.496 174.700 -0.066 0.000 1.104 201 T CA 1.616 63.755 62.100 0.065 0.000 1.114 201 T CB -0.024 68.977 68.868 0.222 0.000 0.867 201 T HN 0.169 nan 8.240 nan 0.000 0.513 202 S N 2.154 117.833 115.700 -0.034 0.000 2.356 202 S HA -0.142 4.334 4.470 0.010 0.000 0.223 202 S C 2.135 176.677 174.600 -0.097 0.000 1.032 202 S CA 1.893 60.068 58.200 -0.041 0.000 1.005 202 S CB -1.055 62.140 63.200 -0.009 0.000 0.867 202 S HN 0.856 nan 8.310 nan 0.000 0.449 203 T N -1.657 112.818 114.554 -0.132 0.000 3.145 203 T HA 0.365 4.721 4.350 0.010 0.000 0.255 203 T C 0.368 174.860 174.700 -0.346 0.000 1.039 203 T CA 0.559 62.557 62.100 -0.171 0.000 0.928 203 T CB -0.428 68.382 68.868 -0.095 0.000 1.029 203 T HN 0.334 nan 8.240 nan 0.000 0.554 204 S N 0.755 116.108 115.700 -0.579 0.000 3.628 204 S HA -0.131 4.345 4.470 0.010 0.000 0.373 204 S C 0.091 173.920 174.600 -1.285 0.000 0.968 204 S CA 0.697 58.156 58.200 -1.235 0.000 1.215 204 S CB -2.216 60.582 63.200 -0.669 0.000 0.912 204 S HN 0.823 nan 8.310 nan 0.000 0.495 205 T N 1.329 115.275 114.554 -1.013 0.000 2.861 205 T HA 0.725 5.081 4.350 0.010 0.000 0.287 205 T C -0.007 174.572 174.700 -0.202 0.000 1.003 205 T CA 0.021 61.800 62.100 -0.535 0.000 0.977 205 T CB 1.922 70.489 68.868 -0.501 0.000 0.996 205 T HN 0.616 nan 8.240 nan 0.000 0.448 206 A N 2.778 125.581 122.820 -0.028 0.000 2.317 206 A HA 0.890 5.216 4.320 0.010 0.000 0.327 206 A C -1.124 176.520 177.584 0.100 0.000 1.178 206 A CA -0.558 51.632 52.037 0.255 0.000 0.817 206 A CB 0.379 19.592 19.000 0.354 0.000 1.189 206 A HN 0.680 nan 8.150 nan 0.000 0.489 207 F N 0.778 120.953 119.950 0.376 0.000 2.556 207 F HA 0.727 5.259 4.527 0.009 0.000 0.327 207 F C -0.251 175.538 175.800 -0.018 0.000 1.059 207 F CA -1.008 57.121 58.000 0.214 0.000 0.953 207 F CB 2.069 41.128 39.000 0.099 0.000 1.227 207 F HN 0.418 nan 8.300 nan 0.000 0.478 208 L N 2.134 123.286 121.223 -0.119 0.000 2.438 208 L HA 0.493 4.838 4.340 0.010 0.000 0.270 208 L C -1.324 175.401 176.870 -0.242 0.000 0.972 208 L CA -0.489 54.075 54.840 -0.461 0.000 0.831 208 L CB 1.872 43.145 42.059 -1.310 0.000 1.273 208 L HN 0.729 nan 8.230 nan 0.000 0.405 209 Q N 4.637 124.315 119.800 -0.204 0.000 2.340 209 Q HA 0.693 5.039 4.340 0.010 0.000 0.268 209 Q C -1.656 174.128 176.000 -0.361 0.000 1.031 209 Q CA -0.643 55.026 55.803 -0.224 0.000 0.804 209 Q CB 2.025 30.672 28.738 -0.151 0.000 1.286 209 Q HN 0.781 nan 8.270 nan 0.000 0.448 210 I N 3.391 123.704 120.570 -0.427 0.000 2.406 210 I HA 0.414 4.589 4.170 0.010 0.000 0.290 210 I C -0.467 175.413 176.117 -0.394 0.000 0.999 210 I CA -0.944 59.984 61.300 -0.619 0.000 1.124 210 I CB 1.642 39.191 38.000 -0.752 0.000 1.289 210 I HN 0.524 nan 8.210 nan 0.000 0.441 211 N N 5.052 123.533 118.700 -0.364 0.000 2.430 211 N HA 0.197 4.943 4.740 0.010 0.000 0.298 211 N C -0.103 175.292 175.510 -0.191 0.000 1.130 211 N CA -0.613 52.300 53.050 -0.228 0.000 0.894 211 N CB 1.769 40.145 38.487 -0.186 0.000 1.209 211 N HN 0.693 nan 8.380 nan 0.000 0.503 212 N N 0.774 119.395 118.700 -0.131 0.000 2.667 212 N HA -0.198 4.548 4.740 0.010 0.000 0.263 212 N C -0.849 174.606 175.510 -0.092 0.000 1.038 212 N CA -0.229 52.765 53.050 -0.094 0.000 0.749 212 N CB -0.720 37.721 38.487 -0.077 0.000 0.892 212 N HN 0.452 nan 8.380 nan 0.000 0.546 213 L N 1.008 122.172 121.223 -0.097 0.000 2.529 213 L HA 0.026 4.372 4.340 0.010 0.000 0.287 213 L C 0.717 177.570 176.870 -0.027 0.000 1.241 213 L CA 0.914 55.708 54.840 -0.075 0.000 0.857 213 L CB 0.348 42.367 42.059 -0.066 0.000 1.113 213 L HN 0.257 nan 8.230 nan 0.000 0.504 214 K N 1.808 122.211 120.400 0.005 0.000 2.435 214 K HA 0.302 4.627 4.320 0.010 0.000 0.251 214 K C 0.324 176.955 176.600 0.051 0.000 0.954 214 K CA -0.886 55.417 56.287 0.027 0.000 0.820 214 K CB 1.540 34.062 32.500 0.038 0.000 1.292 214 K HN 0.311 nan 8.250 nan 0.000 0.436 215 N N 1.606 120.333 118.700 0.044 0.000 2.132 215 N HA -0.278 4.468 4.740 0.010 0.000 0.191 215 N C 1.196 176.751 175.510 0.075 0.000 1.015 215 N CA 1.902 54.983 53.050 0.052 0.000 0.864 215 N CB -0.113 38.398 38.487 0.040 0.000 1.006 215 N HN 0.673 nan 8.380 nan 0.000 0.430 216 E N 0.352 120.602 120.200 0.084 0.000 2.331 216 E HA -0.192 4.164 4.350 0.010 0.000 0.199 216 E C 0.393 177.097 176.600 0.173 0.000 1.008 216 E CA 1.174 57.639 56.400 0.109 0.000 0.843 216 E CB -0.107 29.652 29.700 0.098 0.000 0.761 216 E HN 0.402 nan 8.360 nan 0.000 0.507 217 D N 1.106 121.622 120.400 0.192 0.000 2.347 217 D HA -0.028 4.618 4.640 0.010 0.000 0.213 217 D C 0.131 176.600 176.300 0.281 0.000 0.985 217 D CA 0.566 54.747 54.000 0.301 0.000 0.879 217 D CB -0.098 40.832 40.800 0.216 0.000 0.919 217 D HN 0.052 nan 8.370 nan 0.000 0.526 218 T N 1.664 116.316 114.554 0.163 0.000 2.758 218 T HA 0.390 4.746 4.350 0.010 0.000 0.281 218 T C 0.247 174.991 174.700 0.072 0.000 0.963 218 T CA 0.164 62.336 62.100 0.119 0.000 1.201 218 T CB 0.368 69.280 68.868 0.074 0.000 0.906 218 T HN 0.185 nan 8.240 nan 0.000 0.528 219 A N 3.512 126.348 122.820 0.027 0.000 2.490 219 A HA 0.635 4.961 4.320 0.010 0.000 0.292 219 A C -0.473 176.965 177.584 -0.243 0.000 1.047 219 A CA -1.028 50.914 52.037 -0.158 0.000 0.632 219 A CB 0.835 19.638 19.000 -0.328 0.000 1.323 219 A HN 0.505 nan 8.150 nan 0.000 0.448 220 T N 1.285 115.644 114.554 -0.325 0.000 2.767 220 T HA 0.599 4.955 4.350 0.010 0.000 0.284 220 T C -1.287 173.078 174.700 -0.558 0.000 0.973 220 T CA 0.394 62.274 62.100 -0.366 0.000 0.996 220 T CB 0.082 68.712 68.868 -0.398 0.000 0.927 220 T HN 0.340 nan 8.240 nan 0.000 0.456 221 Y N 2.290 122.441 120.300 -0.248 0.000 2.341 221 Y HA 0.583 5.138 4.550 0.008 0.000 0.337 221 Y C -0.298 175.492 175.900 -0.184 0.000 1.014 221 Y CA -1.128 56.934 58.100 -0.063 0.000 1.111 221 Y CB 0.925 39.454 38.460 0.115 0.000 1.194 221 Y HN 0.537 nan 8.280 nan 0.000 0.462 222 F N 1.902 121.987 119.950 0.224 0.000 2.508 222 F HA 0.564 5.096 4.527 0.009 0.000 0.325 222 F C -0.098 175.605 175.800 -0.163 0.000 1.090 222 F CA -1.374 56.674 58.000 0.080 0.000 0.945 222 F CB 1.078 40.159 39.000 0.135 0.000 1.156 222 F HN 0.473 nan 8.300 nan 0.000 0.463 223 c N 1.322 119.779 118.600 -0.239 0.000 2.365 223 c HA 0.956 5.532 4.570 0.010 0.000 0.351 223 c C -0.280 173.445 174.090 -0.607 0.000 1.240 223 c CA -1.013 54.785 56.329 -0.885 0.000 2.062 223 c CB 0.268 42.057 42.510 -1.201 0.000 2.387 223 c HN 0.613 nan 8.230 nan 0.000 0.537 224 V N 2.683 122.156 119.914 -0.736 0.000 2.876 224 V HA 0.650 4.775 4.120 0.010 0.000 0.312 224 V C -0.244 175.634 176.094 -0.360 0.000 1.085 224 V CA -0.661 61.183 62.300 -0.760 0.000 0.945 224 V CB 1.715 32.642 31.823 -1.492 0.000 1.017 224 V HN 0.953 nan 8.190 nan 0.000 0.428 225 R N 2.084 122.442 120.500 -0.238 0.000 2.494 225 R HA 0.471 4.817 4.340 0.010 0.000 0.305 225 R C -1.165 175.110 176.300 -0.042 0.000 0.959 225 R CA -0.510 55.548 56.100 -0.069 0.000 0.864 225 R CB 1.805 31.992 30.300 -0.187 0.000 1.159 225 R HN 1.029 nan 8.270 nan 0.000 0.446 226 D N 2.050 122.474 120.400 0.041 0.000 2.466 226 D HA 0.170 4.816 4.640 0.010 0.000 0.262 226 D C -0.131 176.158 176.300 -0.018 0.000 1.177 226 D CA -0.518 53.454 54.000 -0.047 0.000 1.035 226 D CB 1.067 41.803 40.800 -0.107 0.000 1.105 226 D HN 0.401 nan 8.370 nan 0.000 0.551 227 R N -0.680 119.846 120.500 0.043 0.000 2.522 227 R HA 0.014 4.360 4.340 0.010 0.000 0.314 227 R C 0.826 177.268 176.300 0.236 0.000 1.178 227 R CA -0.352 55.843 56.100 0.160 0.000 1.294 227 R CB -0.126 30.116 30.300 -0.097 0.000 1.345 227 R HN 0.547 nan 8.270 nan 0.000 0.710 228 H N -0.215 118.882 119.070 0.045 0.000 2.387 228 H HA -0.149 4.413 4.556 0.010 0.000 0.299 228 H C 0.596 175.941 175.328 0.029 0.000 1.099 228 H CA 1.935 57.962 56.048 -0.036 0.000 1.315 228 H CB -0.221 29.443 29.762 -0.164 0.000 1.380 228 H HN 0.312 nan 8.280 nan 0.000 0.513 229 D N -0.068 120.062 120.400 -0.450 0.000 2.351 229 D HA -0.169 4.477 4.640 0.010 0.000 0.216 229 D C 1.099 177.228 176.300 -0.285 0.000 0.968 229 D CA 0.788 54.554 54.000 -0.389 0.000 0.899 229 D CB -0.680 39.847 40.800 -0.455 0.000 0.907 229 D HN 0.470 nan 8.370 nan 0.000 0.514 230 Y N -0.589 119.663 120.300 -0.081 0.000 2.458 230 Y HA 0.348 4.904 4.550 0.009 0.000 0.254 230 Y C 2.095 177.961 175.900 -0.057 0.000 1.120 230 Y CA 0.238 58.303 58.100 -0.058 0.000 1.282 230 Y CB 1.050 39.463 38.460 -0.079 0.000 1.109 230 Y HN 0.140 nan 8.280 nan 0.000 0.526 231 G N 0.322 109.193 108.800 0.119 0.000 2.195 231 G HA2 -0.248 3.717 3.960 0.010 0.000 0.246 231 G HA3 -0.248 3.717 3.960 0.010 0.000 0.246 231 G C -0.069 174.898 174.900 0.113 0.000 0.984 231 G CA -0.106 45.114 45.100 0.200 0.000 0.633 231 G HN 0.380 nan 8.290 nan 0.000 0.525 232 E N 0.697 120.798 120.200 -0.164 0.000 2.197 232 E HA 0.609 4.965 4.350 0.010 0.000 0.281 232 E C -0.135 176.342 176.600 -0.205 0.000 0.995 232 E CA -0.748 55.455 56.400 -0.329 0.000 0.808 232 E CB 1.602 30.963 29.700 -0.566 0.000 1.093 232 E HN 0.177 nan 8.360 nan 0.000 0.394 233 I N 3.451 123.889 120.570 -0.221 0.000 2.406 233 I HA 0.235 4.410 4.170 0.010 0.000 0.290 233 I C -0.570 175.327 176.117 -0.368 0.000 0.999 233 I CA -0.982 60.069 61.300 -0.415 0.000 1.124 233 I CB 0.288 37.966 38.000 -0.537 0.000 1.289 233 I HN 0.565 nan 8.210 nan 0.000 0.441 234 F N 3.400 123.136 119.950 -0.358 0.000 2.685 234 F HA -0.184 4.348 4.527 0.009 0.000 0.336 234 F C 1.444 177.121 175.800 -0.206 0.000 1.061 234 F CA 0.775 58.528 58.000 -0.411 0.000 1.118 234 F CB -2.321 36.409 39.000 -0.450 0.000 1.436 234 F HN 0.671 nan 8.300 nan 0.000 0.816 235 T N -3.376 111.017 114.554 -0.268 0.000 3.037 235 T HA 0.265 4.621 4.350 0.010 0.000 0.251 235 T C 0.118 174.474 174.700 -0.574 0.000 1.079 235 T CA 0.549 62.286 62.100 -0.604 0.000 1.067 235 T CB 0.207 68.480 68.868 -0.993 0.000 0.948 235 T HN 0.298 nan 8.240 nan 0.000 0.496 236 Y N -0.070 120.209 120.300 -0.034 0.000 2.346 236 Y HA 0.587 5.143 4.550 0.010 0.000 0.332 236 Y C -1.201 174.674 175.900 -0.042 0.000 0.985 236 Y CA -1.811 56.285 58.100 -0.005 0.000 1.112 236 Y CB 1.202 39.570 38.460 -0.154 0.000 1.170 236 Y HN 0.089 nan 8.280 nan 0.000 0.447 237 W N 1.302 122.579 121.300 -0.039 0.000 2.689 237 W HA 0.718 5.383 4.660 0.008 0.000 0.340 237 W C 0.374 176.882 176.519 -0.019 0.000 1.060 237 W CA -1.181 56.100 57.345 -0.108 0.000 1.218 237 W CB 1.548 30.864 29.460 -0.240 0.000 1.410 237 W HN 0.648 nan 8.180 nan 0.000 0.528 238 G N 1.128 110.074 108.800 0.243 0.000 2.580 238 G HA2 0.229 4.195 3.960 0.010 0.000 0.278 238 G HA3 0.229 4.195 3.960 0.010 0.000 0.278 238 G C 0.689 175.770 174.900 0.302 0.000 1.212 238 G CA -0.423 44.788 45.100 0.184 0.000 0.939 238 G HN 0.527 nan 8.290 nan 0.000 0.513 239 Q N -0.163 119.752 119.800 0.191 0.000 2.437 239 Q HA 0.177 4.523 4.340 0.010 0.000 0.210 239 Q C 0.904 177.028 176.000 0.206 0.000 0.972 239 Q CA 1.089 57.008 55.803 0.194 0.000 0.903 239 Q CB -0.522 28.273 28.738 0.096 0.000 0.967 239 Q HN 1.822 nan 8.270 nan 0.000 0.486 240 G N -0.080 108.775 108.800 0.092 0.000 2.690 240 G HA2 -0.127 3.839 3.960 0.010 0.000 0.686 240 G HA3 -0.127 3.839 3.960 0.010 0.000 0.686 240 G C -0.930 173.829 174.900 -0.234 0.000 1.277 240 G CA -0.272 44.581 45.100 -0.411 0.000 0.799 240 G HN 0.255 nan 8.290 nan 0.000 0.613 241 T N 1.212 115.635 114.554 -0.218 0.000 2.886 241 T HA 0.690 5.046 4.350 0.010 0.000 0.292 241 T C 0.059 174.739 174.700 -0.034 0.000 1.012 241 T CA -0.129 61.941 62.100 -0.050 0.000 0.982 241 T CB 1.780 70.684 68.868 0.060 0.000 1.018 241 T HN 0.795 nan 8.240 nan 0.000 0.451 242 T N 2.717 117.261 114.554 -0.017 0.000 2.744 242 T HA 0.477 4.832 4.350 0.010 0.000 0.291 242 T C -0.150 174.588 174.700 0.063 0.000 0.957 242 T CA -0.445 61.658 62.100 0.004 0.000 1.002 242 T CB 0.690 69.549 68.868 -0.014 0.000 0.919 242 T HN 0.317 nan 8.240 nan 0.000 0.468 243 V N 4.605 124.594 119.914 0.126 0.000 2.334 243 V HA 0.345 4.471 4.120 0.010 0.000 0.281 243 V C 0.261 176.414 176.094 0.098 0.000 1.016 243 V CA -0.695 61.682 62.300 0.128 0.000 0.832 243 V CB 1.492 33.441 31.823 0.211 0.000 0.999 243 V HN 0.957 nan 8.190 nan 0.000 0.439 244 T N 4.765 119.354 114.554 0.058 0.000 2.801 244 T HA 0.349 4.705 4.350 0.010 0.000 0.306 244 T C -0.061 174.662 174.700 0.039 0.000 1.020 244 T CA -0.295 61.832 62.100 0.045 0.000 0.948 244 T CB 1.108 69.994 68.868 0.030 0.000 0.962 244 T HN 0.295 nan 8.240 nan 0.000 0.465 245 V N 3.827 123.768 119.914 0.045 0.000 2.299 245 V HA 0.350 4.476 4.120 0.010 0.000 0.255 245 V C 0.536 176.645 176.094 0.026 0.000 1.100 245 V CA -0.408 61.911 62.300 0.032 0.000 0.938 245 V CB 0.569 32.416 31.823 0.039 0.000 1.139 245 V HN 0.871 nan 8.190 nan 0.000 0.490 246 S N 3.864 119.575 115.700 0.018 0.000 2.451 246 S HA 0.572 5.047 4.470 0.010 0.000 0.301 246 S C 0.392 174.998 174.600 0.011 0.000 1.116 246 S CA -0.467 57.742 58.200 0.016 0.000 1.093 246 S CB 1.312 64.521 63.200 0.014 0.000 1.017 246 S HN 0.682 nan 8.310 nan 0.000 0.482 247 S N 0.000 115.707 115.700 0.011 0.000 2.498 247 S HA 0.000 4.476 4.470 0.010 0.000 0.327 247 S CA 0.000 58.205 58.200 0.007 0.000 1.107 247 S CB 0.000 63.205 63.200 0.009 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517