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 2aj3_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLLESGPGV VKPSETLSLT cTVSGASVNN YYWTWVRQPP GKGLEWIGNV DATA SEQUENCE YDSGDTNYNP SLSSRLSLSM DTSKNQFSLR VTAADTATYY cARYHRHFFD DATA SEQUENCE YWGRGTLVTV SSASTKGPSV FPLAPSSKST SGGTSALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPKS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.899 176.094 -0.325 0.000 1.182 2 V CA 0.000 62.123 62.300 -0.296 0.000 1.235 2 V CB 0.000 31.492 31.823 -0.551 0.000 1.184 3 Q N 4.499 124.210 119.800 -0.148 0.000 2.359 3 Q HA 0.840 5.181 4.340 0.001 0.000 0.275 3 Q C -1.551 174.418 176.000 -0.052 0.000 1.082 3 Q CA -0.993 54.759 55.803 -0.085 0.000 0.849 3 Q CB 3.014 31.722 28.738 -0.051 0.000 1.377 3 Q HN 0.609 nan 8.270 nan 0.000 0.452 4 L N 1.527 122.742 121.223 -0.013 0.000 2.386 4 L HA 0.547 4.888 4.340 0.001 0.000 0.271 4 L C -1.666 175.181 176.870 -0.038 0.000 0.993 4 L CA -0.510 54.302 54.840 -0.046 0.000 0.819 4 L CB 2.056 44.128 42.059 0.022 0.000 1.294 4 L HN 0.466 nan 8.230 nan 0.000 0.414 5 L N 4.013 125.178 121.223 -0.098 0.000 2.441 5 L HA 0.555 4.896 4.340 0.001 0.000 0.270 5 L C -0.427 176.395 176.870 -0.079 0.000 0.973 5 L CA -0.269 54.536 54.840 -0.058 0.000 0.842 5 L CB 1.377 43.401 42.059 -0.058 0.000 1.239 5 L HN 0.694 nan 8.230 nan 0.000 0.406 6 E N 2.653 122.848 120.200 -0.010 0.000 2.280 6 E HA 0.703 5.054 4.350 0.001 0.000 0.264 6 E C -0.994 175.621 176.600 0.025 0.000 1.064 6 E CA -0.616 55.807 56.400 0.039 0.000 0.900 6 E CB 1.519 31.321 29.700 0.170 0.000 1.123 6 E HN 0.543 nan 8.360 nan 0.000 0.418 7 S N -0.766 114.952 115.700 0.030 0.000 2.572 7 S HA 0.729 5.200 4.470 0.001 0.000 0.274 7 S C -0.364 174.215 174.600 -0.036 0.000 1.150 7 S CA -0.463 57.729 58.200 -0.013 0.000 0.944 7 S CB 1.560 64.738 63.200 -0.036 0.000 1.071 7 S HN 0.862 nan 8.310 nan 0.000 0.479 8 G N 1.140 109.905 108.800 -0.057 0.000 2.766 8 G HA2 0.714 4.674 3.960 0.001 0.000 0.288 8 G HA3 0.714 4.674 3.960 0.001 0.000 0.288 8 G C -2.615 172.231 174.900 -0.090 0.000 1.408 8 G CA -1.530 43.508 45.100 -0.102 0.000 0.852 8 G HN 0.515 nan 8.290 nan 0.000 0.487 9 P HA 0.160 nan 4.420 nan 0.000 0.236 9 P C 1.472 178.734 177.300 -0.063 0.000 1.177 9 P CA 1.294 64.348 63.100 -0.076 0.000 0.773 9 P CB 0.519 32.172 31.700 -0.079 0.000 0.878 10 G N -0.898 107.859 108.800 -0.070 0.000 3.444 10 G HA2 -0.266 3.695 3.960 0.001 0.000 0.222 10 G HA3 -0.266 3.695 3.960 0.001 0.000 0.222 10 G C 0.091 174.968 174.900 -0.038 0.000 1.358 10 G CA 0.272 45.337 45.100 -0.058 0.000 0.880 10 G HN 0.311 nan 8.290 nan 0.000 0.555 11 V N 0.979 120.882 119.914 -0.019 0.000 2.540 11 V HA 0.739 4.860 4.120 0.001 0.000 0.302 11 V C -0.117 175.999 176.094 0.036 0.000 1.035 11 V CA -0.656 61.670 62.300 0.045 0.000 0.873 11 V CB 1.909 33.794 31.823 0.104 0.000 0.992 11 V HN 0.614 nan 8.190 nan 0.000 0.428 12 V N 4.397 124.336 119.914 0.042 0.000 2.638 12 V HA 0.459 4.580 4.120 0.001 0.000 0.306 12 V C -0.093 176.020 176.094 0.031 0.000 1.052 12 V CA -1.063 61.241 62.300 0.006 0.000 0.885 12 V CB 2.130 33.924 31.823 -0.049 0.000 0.999 12 V HN 0.845 nan 8.190 nan 0.000 0.424 13 K N 4.240 124.650 120.400 0.017 0.000 2.154 13 K HA 0.428 4.748 4.320 0.001 0.000 0.264 13 K C -2.620 173.976 176.600 -0.007 0.000 1.008 13 K CA -1.614 54.679 56.287 0.009 0.000 0.937 13 K CB 0.700 33.200 32.500 0.001 0.000 1.002 13 K HN 0.359 nan 8.250 nan 0.000 0.469 14 P HA -0.104 nan 4.420 nan 0.000 0.264 14 P C 0.056 177.345 177.300 -0.018 0.000 1.193 14 P CA 0.662 63.754 63.100 -0.014 0.000 0.763 14 P CB 0.750 32.440 31.700 -0.017 0.000 0.810 15 S N 0.331 116.019 115.700 -0.020 0.000 2.044 15 S HA -0.187 4.284 4.470 0.001 0.000 0.248 15 S C 0.271 174.854 174.600 -0.029 0.000 1.146 15 S CA 0.453 58.639 58.200 -0.023 0.000 1.370 15 S CB -2.194 60.994 63.200 -0.020 0.000 1.698 15 S HN 0.512 nan 8.310 nan 0.000 0.578 16 E N 1.616 121.797 120.200 -0.031 0.000 2.371 16 E HA 0.444 4.795 4.350 0.001 0.000 0.257 16 E C -0.304 176.263 176.600 -0.056 0.000 1.134 16 E CA 0.111 56.488 56.400 -0.040 0.000 0.919 16 E CB 0.510 30.188 29.700 -0.037 0.000 1.025 16 E HN 0.356 nan 8.360 nan 0.000 0.438 17 T N 2.012 116.526 114.554 -0.066 0.000 2.771 17 T HA 0.203 4.553 4.350 0.001 0.000 0.291 17 T C -0.300 174.329 174.700 -0.119 0.000 0.954 17 T CA -0.577 61.470 62.100 -0.089 0.000 1.045 17 T CB 0.291 69.110 68.868 -0.082 0.000 0.917 17 T HN 0.164 nan 8.240 nan 0.000 0.484 18 L N 3.944 125.071 121.223 -0.159 0.000 2.367 18 L HA 0.506 4.847 4.340 0.001 0.000 0.275 18 L C 0.178 176.898 176.870 -0.250 0.000 1.129 18 L CA 0.500 55.204 54.840 -0.226 0.000 0.839 18 L CB 1.012 42.882 42.059 -0.316 0.000 1.133 18 L HN 0.553 nan 8.230 nan 0.000 0.453 19 S N 6.024 121.580 115.700 -0.240 0.000 2.756 19 S HA 0.703 5.173 4.470 0.001 0.000 0.303 19 S C -0.964 173.486 174.600 -0.249 0.000 1.135 19 S CA -0.689 57.374 58.200 -0.229 0.000 1.066 19 S CB 0.179 63.288 63.200 -0.151 0.000 1.008 19 S HN 0.597 nan 8.310 nan 0.000 0.482 20 L N 3.757 124.780 121.223 -0.332 0.000 2.354 20 L HA 0.758 5.098 4.340 0.001 0.000 0.269 20 L C 0.079 176.859 176.870 -0.151 0.000 1.005 20 L CA -0.841 53.822 54.840 -0.295 0.000 0.819 20 L CB 2.523 44.273 42.059 -0.515 0.000 1.311 20 L HN 0.713 nan 8.230 nan 0.000 0.423 21 T N -2.034 112.533 114.554 0.020 0.000 2.906 21 T HA 0.549 4.900 4.350 0.001 0.000 0.295 21 T C -1.074 173.656 174.700 0.049 0.000 1.075 21 T CA -0.748 61.393 62.100 0.068 0.000 1.005 21 T CB 1.879 70.718 68.868 -0.048 0.000 1.136 21 T HN 0.643 nan 8.240 nan 0.000 0.498 22 c N 2.238 120.655 118.600 -0.304 0.000 2.431 22 c HA 0.743 5.314 4.570 0.001 0.000 0.321 22 c C -0.096 173.581 174.090 -0.688 0.000 1.202 22 c CA -0.119 55.833 56.329 -0.628 0.000 1.398 22 c CB 0.250 41.929 42.510 -1.383 0.000 2.047 22 c HN 1.041 nan 8.230 nan 0.000 0.465 23 T N 5.494 119.800 114.554 -0.413 0.000 2.743 23 T HA 0.380 4.731 4.350 0.001 0.000 0.292 23 T C -0.057 174.460 174.700 -0.305 0.000 0.972 23 T CA -0.190 61.717 62.100 -0.322 0.000 0.967 23 T CB 0.882 69.639 68.868 -0.185 0.000 0.926 23 T HN 0.576 nan 8.240 nan 0.000 0.459 24 V N 4.053 123.770 119.914 -0.330 0.000 2.583 24 V HA 0.396 4.517 4.120 0.001 0.000 0.287 24 V C 0.383 176.414 176.094 -0.106 0.000 1.051 24 V CA -0.265 61.888 62.300 -0.245 0.000 1.010 24 V CB 1.196 32.852 31.823 -0.278 0.000 0.988 24 V HN 0.958 nan 8.190 nan 0.000 0.478 25 S N 2.108 117.768 115.700 -0.066 0.000 2.542 25 S HA 0.717 5.188 4.470 0.001 0.000 0.293 25 S C 0.738 175.328 174.600 -0.018 0.000 1.089 25 S CA 0.018 58.195 58.200 -0.038 0.000 0.961 25 S CB 1.695 64.866 63.200 -0.048 0.000 1.062 25 S HN 1.565 nan 8.310 nan 0.000 0.483 26 G N 0.513 109.312 108.800 -0.002 0.000 2.221 26 G HA2 0.208 4.168 3.960 0.001 0.000 0.265 26 G HA3 0.208 4.168 3.960 0.001 0.000 0.265 26 G C 0.083 175.011 174.900 0.047 0.000 1.041 26 G CA 0.261 45.364 45.100 0.004 0.000 0.807 26 G HN 1.665 nan 8.290 nan 0.000 0.502 27 A N -1.798 121.082 122.820 0.100 0.000 2.592 27 A HA 0.704 5.025 4.320 0.001 0.000 0.300 27 A C -0.149 177.578 177.584 0.240 0.000 0.994 27 A CA 0.429 52.591 52.037 0.208 0.000 0.707 27 A CB 0.009 19.186 19.000 0.295 0.000 1.273 27 A HN 1.401 nan 8.150 nan 0.000 0.413 28 S N 0.641 116.491 115.700 0.251 0.000 2.474 28 S HA 0.273 4.743 4.470 0.001 0.000 0.276 28 S C 1.434 176.257 174.600 0.372 0.000 1.227 28 S CA 0.240 58.569 58.200 0.214 0.000 1.050 28 S CB 1.362 64.629 63.200 0.112 0.000 0.939 28 S HN 1.671 nan 8.310 nan 0.000 0.490 29 V N 4.599 124.717 119.914 0.339 0.000 2.546 29 V HA -0.214 3.907 4.120 0.001 0.000 0.254 29 V C 2.064 178.484 176.094 0.544 0.000 1.076 29 V CA 2.473 65.061 62.300 0.480 0.000 1.087 29 V CB -0.635 31.282 31.823 0.158 0.000 0.674 29 V HN 0.896 nan 8.190 nan 0.000 0.470 30 N N 2.275 121.155 118.700 0.299 0.000 2.166 30 N HA -0.156 4.585 4.740 0.001 0.000 0.186 30 N C 1.021 176.606 175.510 0.125 0.000 1.019 30 N CA 1.728 54.902 53.050 0.206 0.000 0.856 30 N CB -0.481 38.075 38.487 0.115 0.000 0.993 30 N HN 0.793 nan 8.380 nan 0.000 0.426 31 N N -0.849 117.859 118.700 0.014 0.000 2.575 31 N HA 0.098 4.839 4.740 0.001 0.000 0.275 31 N C -1.369 173.791 175.510 -0.583 0.000 1.202 31 N CA -0.254 52.632 53.050 -0.274 0.000 0.945 31 N CB -0.513 37.750 38.487 -0.373 0.000 1.247 31 N HN 0.170 nan 8.380 nan 0.000 0.510 32 Y N -1.081 119.116 120.300 -0.173 0.000 2.641 32 Y HA 0.365 4.916 4.550 0.001 0.000 0.333 32 Y C -1.198 174.412 175.900 -0.483 0.000 1.174 32 Y CA -1.260 56.549 58.100 -0.486 0.000 1.057 32 Y CB 0.836 38.924 38.460 -0.620 0.000 1.322 32 Y HN -0.118 nan 8.280 nan 0.000 0.457 33 Y N -0.019 120.114 120.300 -0.278 0.000 2.419 33 Y HA 0.564 5.115 4.550 0.001 0.000 0.328 33 Y C -0.709 174.864 175.900 -0.546 0.000 1.162 33 Y CA -1.640 56.374 58.100 -0.142 0.000 1.174 33 Y CB 1.060 39.595 38.460 0.126 0.000 1.228 33 Y HN 0.555 nan 8.280 nan 0.000 0.473 34 W N -0.616 120.666 121.300 -0.030 0.000 3.017 34 W HA 0.711 5.372 4.660 0.001 0.000 0.341 34 W C -0.333 175.898 176.519 -0.479 0.000 1.180 34 W CA -0.774 56.298 57.345 -0.455 0.000 1.097 34 W CB 1.557 30.253 29.460 -1.273 0.000 1.468 34 W HN 0.391 nan 8.180 nan 0.000 0.584 35 T N -0.400 113.910 114.554 -0.406 0.000 2.816 35 T HA 0.574 4.925 4.350 0.001 0.000 0.299 35 T C -2.390 172.041 174.700 -0.449 0.000 1.230 35 T CA -0.624 61.236 62.100 -0.400 0.000 1.007 35 T CB 0.705 69.220 68.868 -0.589 0.000 1.289 35 T HN 0.345 nan 8.240 nan 0.000 0.508 36 W N 1.572 122.770 121.300 -0.169 0.000 2.656 36 W HA 0.719 5.380 4.660 0.001 0.000 0.327 36 W C -1.066 175.431 176.519 -0.037 0.000 1.041 36 W CA -0.543 56.778 57.345 -0.040 0.000 1.229 36 W CB 1.981 31.443 29.460 0.003 0.000 1.397 36 W HN 0.439 nan 8.180 nan 0.000 0.479 37 V N 4.326 124.447 119.914 0.345 0.000 2.735 37 V HA 0.626 4.747 4.120 0.001 0.000 0.310 37 V C -0.248 176.083 176.094 0.396 0.000 1.061 37 V CA -1.252 61.272 62.300 0.373 0.000 0.913 37 V CB 1.863 33.959 31.823 0.454 0.000 1.005 37 V HN 0.554 nan 8.190 nan 0.000 0.428 38 R N 3.746 124.363 120.500 0.193 0.000 2.750 38 R HA 0.702 5.042 4.340 0.001 0.000 0.281 38 R C -1.344 175.007 176.300 0.085 0.000 0.972 38 R CA -0.773 55.286 56.100 -0.067 0.000 0.912 38 R CB 2.450 32.380 30.300 -0.618 0.000 1.187 38 R HN 0.757 nan 8.270 nan 0.000 0.464 39 Q N 3.861 123.708 119.800 0.078 0.000 2.337 39 Q HA 0.418 4.759 4.340 0.001 0.000 0.264 39 Q C -2.556 173.477 176.000 0.055 0.000 1.007 39 Q CA -2.039 53.846 55.803 0.136 0.000 0.727 39 Q CB 2.437 31.351 28.738 0.294 0.000 1.256 39 Q HN 0.432 nan 8.270 nan 0.000 0.467 40 P HA 0.127 nan 4.420 nan 0.000 0.270 40 P C -2.582 174.758 177.300 0.066 0.000 1.223 40 P CA -0.965 62.163 63.100 0.047 0.000 0.785 40 P CB 0.112 31.841 31.700 0.048 0.000 0.923 41 P HA 0.026 nan 4.420 nan 0.000 0.264 41 P C 1.018 178.360 177.300 0.069 0.000 1.193 41 P CA 1.398 64.543 63.100 0.075 0.000 0.763 41 P CB -0.024 31.726 31.700 0.084 0.000 0.810 42 G N 2.176 111.015 108.800 0.066 0.000 2.245 42 G HA2 -0.280 3.681 3.960 0.001 0.000 0.264 42 G HA3 -0.280 3.681 3.960 0.001 0.000 0.264 42 G C 0.344 175.275 174.900 0.053 0.000 0.985 42 G CA 0.294 45.429 45.100 0.057 0.000 0.625 42 G HN 0.532 nan 8.290 nan 0.000 0.536 43 K N 0.169 120.604 120.400 0.058 0.000 2.450 43 K HA 0.605 4.926 4.320 0.001 0.000 0.248 43 K C 1.373 178.010 176.600 0.061 0.000 1.056 43 K CA -0.490 55.830 56.287 0.055 0.000 0.974 43 K CB 0.662 33.194 32.500 0.053 0.000 1.334 43 K HN 0.209 nan 8.250 nan 0.000 0.516 44 G N 0.343 109.179 108.800 0.059 0.000 2.468 44 G HA2 0.275 4.236 3.960 0.001 0.000 0.264 44 G HA3 0.275 4.236 3.960 0.001 0.000 0.264 44 G C -0.397 174.559 174.900 0.093 0.000 1.460 44 G CA -0.572 44.567 45.100 0.064 0.000 1.060 44 G HN 0.281 nan 8.290 nan 0.000 0.543 45 L N -0.415 120.872 121.223 0.107 0.000 2.325 45 L HA 0.540 4.881 4.340 0.001 0.000 0.278 45 L C -0.160 176.816 176.870 0.177 0.000 1.023 45 L CA -0.483 54.456 54.840 0.166 0.000 0.811 45 L CB 1.961 44.133 42.059 0.189 0.000 1.249 45 L HN 0.568 nan 8.230 nan 0.000 0.431 46 E N 1.871 122.194 120.200 0.205 0.000 2.241 46 E HA 0.146 4.497 4.350 0.001 0.000 0.263 46 E C -1.612 175.162 176.600 0.291 0.000 0.882 46 E CA -0.775 55.749 56.400 0.208 0.000 0.769 46 E CB 1.563 31.336 29.700 0.122 0.000 1.185 46 E HN 0.483 nan 8.360 nan 0.000 0.415 47 W N 6.899 128.289 121.300 0.150 0.000 2.251 47 W HA 0.194 4.854 4.660 0.001 0.000 0.327 47 W C -0.167 176.437 176.519 0.142 0.000 1.361 47 W CA 0.000 57.457 57.345 0.186 0.000 1.234 47 W CB 0.459 30.027 29.460 0.181 0.000 1.212 47 W HN 0.662 nan 8.180 nan 0.000 0.557 48 I N 4.813 125.135 120.570 -0.413 0.000 2.927 48 I HA 0.371 4.541 4.170 0.001 0.000 0.268 48 I C 1.386 176.931 176.117 -0.953 0.000 1.153 48 I CA 0.755 61.761 61.300 -0.491 0.000 1.459 48 I CB -0.437 37.447 38.000 -0.194 0.000 1.149 48 I HN 0.600 nan 8.210 nan 0.000 0.443 49 G N 0.486 108.472 108.800 -1.358 0.000 2.337 49 G HA2 0.125 4.086 3.960 0.001 0.000 0.298 49 G HA3 0.125 4.086 3.960 0.001 0.000 0.298 49 G C -1.972 172.753 174.900 -0.292 0.000 1.335 49 G CA -0.790 43.706 45.100 -1.007 0.000 0.875 49 G HN -0.033 nan 8.290 nan 0.000 0.579 50 N N -1.083 117.613 118.700 -0.007 0.000 2.292 50 N HA 0.645 5.386 4.740 0.001 0.000 0.303 50 N C -1.098 174.215 175.510 -0.330 0.000 1.140 50 N CA -0.506 52.485 53.050 -0.098 0.000 0.788 50 N CB 2.512 40.996 38.487 -0.005 0.000 1.361 50 N HN 0.840 nan 8.380 nan 0.000 0.489 51 V N 2.069 121.787 119.914 -0.326 0.000 2.448 51 V HA 0.598 4.719 4.120 0.001 0.000 0.295 51 V C -1.562 174.407 176.094 -0.209 0.000 1.025 51 V CA -0.317 61.842 62.300 -0.235 0.000 0.859 51 V CB 0.263 32.082 31.823 -0.006 0.000 0.988 51 V HN 0.517 nan 8.190 nan 0.000 0.431 52 Y N 4.115 124.501 120.300 0.145 0.000 2.587 52 Y HA 0.509 5.060 4.550 0.001 0.000 0.337 52 Y C 1.138 177.161 175.900 0.205 0.000 1.065 52 Y CA -1.127 57.067 58.100 0.158 0.000 1.126 52 Y CB 1.031 39.411 38.460 -0.134 0.000 1.279 52 Y HN 0.710 nan 8.280 nan 0.000 0.489 53 D N -0.829 119.832 120.400 0.434 0.000 2.269 53 D HA 0.002 4.643 4.640 0.001 0.000 0.208 53 D C 0.155 176.586 176.300 0.219 0.000 0.963 53 D CA 0.936 55.104 54.000 0.281 0.000 0.864 53 D CB 0.327 41.269 40.800 0.236 0.000 0.936 53 D HN 0.209 nan 8.370 nan 0.000 0.505 54 S N -2.131 113.711 115.700 0.238 0.000 2.578 54 S HA 0.565 5.036 4.470 0.001 0.000 0.285 54 S C -0.587 174.077 174.600 0.107 0.000 1.126 54 S CA -0.179 58.114 58.200 0.155 0.000 0.878 54 S CB 1.081 64.344 63.200 0.105 0.000 1.091 54 S HN 0.787 nan 8.310 nan 0.000 0.450 55 G N 3.223 112.072 108.800 0.081 0.000 2.334 55 G HA2 0.210 4.171 3.960 0.001 0.000 0.249 55 G HA3 0.210 4.171 3.960 0.001 0.000 0.249 55 G C -2.045 172.885 174.900 0.051 0.000 1.327 55 G CA -0.411 44.684 45.100 -0.008 0.000 0.979 55 G HN 0.693 nan 8.290 nan 0.000 0.471 56 D N 0.339 120.754 120.400 0.024 0.000 2.377 56 D HA 0.534 5.175 4.640 0.001 0.000 0.245 56 D C 0.059 176.428 176.300 0.116 0.000 1.196 56 D CA 0.363 54.397 54.000 0.056 0.000 0.962 56 D CB 0.781 41.600 40.800 0.031 0.000 1.127 56 D HN 0.288 nan 8.370 nan 0.000 0.471 57 T N 1.819 116.355 114.554 -0.031 0.000 2.781 57 T HA 0.277 4.628 4.350 0.001 0.000 0.305 57 T C -0.138 174.403 174.700 -0.265 0.000 1.001 57 T CA -0.719 61.223 62.100 -0.265 0.000 0.950 57 T CB 0.027 68.643 68.868 -0.421 0.000 0.955 57 T HN 0.123 nan 8.240 nan 0.000 0.471 58 N N 4.096 122.699 118.700 -0.161 0.000 2.707 58 N HA 0.272 5.013 4.740 0.001 0.000 0.235 58 N C -1.330 174.272 175.510 0.154 0.000 1.028 58 N CA -0.379 52.739 53.050 0.115 0.000 0.906 58 N CB 0.826 39.560 38.487 0.413 0.000 1.131 58 N HN 0.443 nan 8.380 nan 0.000 0.509 59 Y N -0.142 120.177 120.300 0.032 0.000 2.509 59 Y HA 0.318 4.869 4.550 0.001 0.000 0.341 59 Y C 0.841 176.685 175.900 -0.093 0.000 1.038 59 Y CA -1.603 56.383 58.100 -0.190 0.000 1.089 59 Y CB 0.818 39.205 38.460 -0.122 0.000 1.241 59 Y HN 0.271 nan 8.280 nan 0.000 0.468 60 N N 2.951 121.602 118.700 -0.081 0.000 2.483 60 N HA 0.057 4.798 4.740 0.001 0.000 0.264 60 N C -1.986 173.601 175.510 0.128 0.000 1.197 60 N CA -1.244 51.879 53.050 0.121 0.000 0.927 60 N CB 1.283 39.800 38.487 0.050 0.000 1.065 60 N HN 0.290 nan 8.380 nan 0.000 0.461 61 P HA -0.159 nan 4.420 nan 0.000 0.217 61 P C 1.250 178.599 177.300 0.082 0.000 1.148 61 P CA 1.429 64.598 63.100 0.115 0.000 0.828 61 P CB 0.058 31.823 31.700 0.109 0.000 0.783 62 S N -1.776 113.972 115.700 0.079 0.000 2.465 62 S HA -0.106 4.365 4.470 0.001 0.000 0.241 62 S C 1.539 176.157 174.600 0.029 0.000 1.000 62 S CA 1.181 59.414 58.200 0.055 0.000 0.964 62 S CB -1.034 62.203 63.200 0.062 0.000 0.763 62 S HN 0.155 nan 8.310 nan 0.000 0.512 63 L N 0.507 121.738 121.223 0.014 0.000 3.076 63 L HA 0.148 4.489 4.340 0.001 0.000 0.271 63 L C 2.419 179.270 176.870 -0.031 0.000 1.152 63 L CA 0.605 55.429 54.840 -0.027 0.000 0.996 63 L CB -0.260 41.751 42.059 -0.079 0.000 1.453 63 L HN 0.400 nan 8.230 nan 0.000 0.571 64 S N 0.884 116.604 115.700 0.034 0.000 2.390 64 S HA -0.336 4.135 4.470 0.001 0.000 0.234 64 S C 2.123 176.775 174.600 0.088 0.000 1.063 64 S CA 2.128 60.407 58.200 0.132 0.000 1.108 64 S CB -1.040 62.283 63.200 0.205 0.000 0.975 64 S HN 0.555 nan 8.310 nan 0.000 0.442 65 S N 2.049 117.782 115.700 0.055 0.000 2.440 65 S HA -0.087 4.384 4.470 0.001 0.000 0.240 65 S C 1.625 176.231 174.600 0.009 0.000 1.014 65 S CA 1.056 59.279 58.200 0.038 0.000 0.980 65 S CB -0.424 62.792 63.200 0.028 0.000 0.775 65 S HN 0.770 nan 8.310 nan 0.000 0.499 66 R N -0.776 119.710 120.500 -0.023 0.000 2.509 66 R HA 0.483 4.823 4.340 0.001 0.000 0.297 66 R C -0.339 175.894 176.300 -0.111 0.000 0.951 66 R CA -0.379 55.690 56.100 -0.052 0.000 1.103 66 R CB 0.219 30.489 30.300 -0.049 0.000 1.283 66 R HN 0.294 nan 8.270 nan 0.000 0.534 67 L N 0.235 121.357 121.223 -0.169 0.000 2.439 67 L HA 0.518 4.858 4.340 0.001 0.000 0.259 67 L C -0.376 176.269 176.870 -0.375 0.000 1.129 67 L CA 0.167 54.792 54.840 -0.358 0.000 0.803 67 L CB 1.831 43.520 42.059 -0.615 0.000 1.161 67 L HN -0.047 nan 8.230 nan 0.000 0.462 68 S N 3.336 118.779 115.700 -0.428 0.000 2.481 68 S HA 0.531 5.001 4.470 0.001 0.000 0.262 68 S C -1.472 173.023 174.600 -0.174 0.000 1.061 68 S CA -0.672 57.398 58.200 -0.218 0.000 1.039 68 S CB -0.032 63.117 63.200 -0.084 0.000 1.170 68 S HN 0.549 nan 8.310 nan 0.000 0.437 69 L N 3.888 125.079 121.223 -0.053 0.000 2.334 69 L HA 0.895 5.235 4.340 0.001 0.000 0.276 69 L C 0.133 177.100 176.870 0.161 0.000 1.014 69 L CA -0.675 54.210 54.840 0.075 0.000 0.815 69 L CB 2.145 44.290 42.059 0.143 0.000 1.268 69 L HN 0.747 nan 8.230 nan 0.000 0.428 70 S N 2.085 117.897 115.700 0.185 0.000 2.625 70 S HA 0.728 5.198 4.470 0.001 0.000 0.271 70 S C -0.970 173.761 174.600 0.219 0.000 1.161 70 S CA -0.904 57.399 58.200 0.171 0.000 0.820 70 S CB 2.290 65.561 63.200 0.119 0.000 1.137 70 S HN 0.648 nan 8.310 nan 0.000 0.470 71 M N 1.791 121.504 119.600 0.187 0.000 2.465 71 M HA 0.488 4.968 4.480 0.001 0.000 0.316 71 M C -2.113 174.269 176.300 0.137 0.000 1.121 71 M CA -0.279 55.143 55.300 0.203 0.000 0.934 71 M CB 1.887 34.620 32.600 0.222 0.000 1.692 71 M HN 0.897 nan 8.290 nan 0.000 0.444 72 D N 2.730 123.195 120.400 0.108 0.000 2.408 72 D HA 0.249 4.890 4.640 0.001 0.000 0.261 72 D C 0.229 176.562 176.300 0.054 0.000 1.190 72 D CA -0.100 53.939 54.000 0.066 0.000 0.910 72 D CB 1.354 42.176 40.800 0.036 0.000 1.097 72 D HN 0.697 nan 8.370 nan 0.000 0.522 73 T N 0.574 115.169 114.554 0.067 0.000 2.881 73 T HA -0.162 4.189 4.350 0.001 0.000 0.270 73 T C 1.936 176.658 174.700 0.036 0.000 1.068 73 T CA 1.525 63.662 62.100 0.061 0.000 1.131 73 T CB 0.114 69.024 68.868 0.069 0.000 0.871 73 T HN 0.437 nan 8.240 nan 0.000 0.479 74 S N 1.589 117.306 115.700 0.029 0.000 2.359 74 S HA -0.173 4.298 4.470 0.001 0.000 0.222 74 S C 1.807 176.411 174.600 0.005 0.000 1.038 74 S CA 1.082 59.292 58.200 0.016 0.000 1.051 74 S CB -0.179 63.029 63.200 0.014 0.000 0.944 74 S HN 0.284 nan 8.310 nan 0.000 0.433 75 K N 1.311 121.710 120.400 -0.002 0.000 2.458 75 K HA 0.167 4.488 4.320 0.001 0.000 0.194 75 K C 0.507 177.087 176.600 -0.033 0.000 1.024 75 K CA 0.246 56.521 56.287 -0.020 0.000 1.108 75 K CB -0.913 31.569 32.500 -0.030 0.000 0.846 75 K HN 0.632 nan 8.250 nan 0.000 0.518 76 N N 2.777 121.469 118.700 -0.013 0.000 2.667 76 N HA -0.237 4.504 4.740 0.001 0.000 0.263 76 N C -0.978 174.482 175.510 -0.083 0.000 1.038 76 N CA 0.942 53.983 53.050 -0.015 0.000 0.749 76 N CB -0.718 37.765 38.487 -0.007 0.000 0.892 76 N HN 0.527 nan 8.380 nan 0.000 0.546 77 Q N -0.832 118.914 119.800 -0.090 0.000 2.685 77 Q HA 0.639 4.979 4.340 0.001 0.000 0.301 77 Q C -1.021 174.912 176.000 -0.112 0.000 0.924 77 Q CA -1.130 54.532 55.803 -0.235 0.000 0.755 77 Q CB 0.848 29.436 28.738 -0.250 0.000 1.470 77 Q HN 0.177 nan 8.270 nan 0.000 0.434 78 F N -1.583 118.270 119.950 -0.161 0.000 2.620 78 F HA 0.926 5.454 4.527 0.001 0.000 0.320 78 F C -0.743 175.142 175.800 0.141 0.000 1.069 78 F CA -0.842 57.136 58.000 -0.035 0.000 0.953 78 F CB 2.107 41.047 39.000 -0.101 0.000 1.322 78 F HN 0.564 nan 8.300 nan 0.000 0.479 79 S N 0.998 116.953 115.700 0.426 0.000 2.704 79 S HA 0.824 5.295 4.470 0.001 0.000 0.296 79 S C -1.666 173.092 174.600 0.264 0.000 1.138 79 S CA -0.860 57.529 58.200 0.316 0.000 0.875 79 S CB 2.122 65.378 63.200 0.093 0.000 1.151 79 S HN 0.880 nan 8.310 nan 0.000 0.500 80 L N 1.061 122.181 121.223 -0.172 0.000 2.455 80 L HA 0.709 5.050 4.340 0.001 0.000 0.264 80 L C -1.668 174.971 176.870 -0.386 0.000 0.968 80 L CA -0.423 54.121 54.840 -0.493 0.000 0.827 80 L CB 1.528 42.791 42.059 -1.327 0.000 1.317 80 L HN 0.657 nan 8.230 nan 0.000 0.407 81 R N 4.052 124.369 120.500 -0.306 0.000 2.673 81 R HA 0.890 5.231 4.340 0.001 0.000 0.281 81 R C -1.682 174.478 176.300 -0.234 0.000 0.991 81 R CA -0.771 55.186 56.100 -0.239 0.000 0.896 81 R CB 2.567 32.775 30.300 -0.153 0.000 1.201 81 R HN 0.563 nan 8.270 nan 0.000 0.457 82 V N -2.302 117.592 119.914 -0.032 0.000 3.062 82 V HA 0.615 4.736 4.120 0.001 0.000 0.261 82 V C -0.881 175.209 176.094 -0.007 0.000 1.772 82 V CA -0.930 61.358 62.300 -0.021 0.000 0.967 82 V CB 1.477 33.280 31.823 -0.033 0.000 1.331 82 V HN 0.977 nan 8.190 nan 0.000 0.459 83 T N -0.735 113.824 114.554 0.007 0.000 2.838 83 T HA 0.860 5.211 4.350 0.001 0.000 0.292 83 T C 1.161 175.878 174.700 0.027 0.000 1.113 83 T CA 0.017 62.124 62.100 0.011 0.000 1.008 83 T CB 1.715 70.589 68.868 0.010 0.000 1.259 83 T HN 2.278 nan 8.240 nan 0.000 0.520 84 A N 0.531 123.367 122.820 0.027 0.000 1.986 84 A HA 0.166 4.487 4.320 0.001 0.000 0.220 84 A C 2.436 180.054 177.584 0.056 0.000 1.171 84 A CA 2.107 54.170 52.037 0.043 0.000 0.640 84 A CB -1.543 17.475 19.000 0.030 0.000 0.811 84 A HN 1.478 nan 8.150 nan 0.000 0.451 85 A N -0.836 122.011 122.820 0.046 0.000 2.259 85 A HA -0.068 4.253 4.320 0.001 0.000 0.212 85 A C 1.332 178.956 177.584 0.067 0.000 1.178 85 A CA 1.389 53.457 52.037 0.051 0.000 0.734 85 A CB -0.317 18.706 19.000 0.038 0.000 0.774 85 A HN 0.478 nan 8.150 nan 0.000 0.481 86 D N -0.704 119.745 120.400 0.081 0.000 2.349 86 D HA 0.035 4.676 4.640 0.001 0.000 0.214 86 D C 0.034 176.452 176.300 0.196 0.000 1.063 86 D CA 0.364 54.442 54.000 0.129 0.000 0.847 86 D CB 0.083 40.945 40.800 0.102 0.000 0.933 86 D HN 0.178 nan 8.370 nan 0.000 0.513 87 T N 1.492 116.134 114.554 0.147 0.000 2.902 87 T HA 0.422 4.772 4.350 0.001 0.000 0.301 87 T C 0.249 175.054 174.700 0.174 0.000 1.012 87 T CA 0.181 62.381 62.100 0.166 0.000 1.151 87 T CB 0.912 69.863 68.868 0.138 0.000 0.946 87 T HN 0.200 nan 8.240 nan 0.000 0.542 88 A N 3.224 126.180 122.820 0.226 0.000 2.343 88 A HA 0.564 4.885 4.320 0.001 0.000 0.296 88 A C -0.543 177.131 177.584 0.150 0.000 1.020 88 A CA -0.990 51.121 52.037 0.124 0.000 0.579 88 A CB 0.473 19.457 19.000 -0.026 0.000 1.441 88 A HN 0.559 nan 8.150 nan 0.000 0.552 89 T N 1.201 115.752 114.554 -0.004 0.000 2.767 89 T HA 0.595 4.946 4.350 0.001 0.000 0.288 89 T C -1.348 173.201 174.700 -0.251 0.000 0.963 89 T CA 0.489 62.531 62.100 -0.096 0.000 1.019 89 T CB 0.040 68.780 68.868 -0.213 0.000 0.923 89 T HN 0.342 nan 8.240 nan 0.000 0.468 90 Y N 2.472 122.644 120.300 -0.214 0.000 2.331 90 Y HA 0.494 5.045 4.550 0.001 0.000 0.338 90 Y C -0.371 175.527 175.900 -0.003 0.000 0.992 90 Y CA -1.041 57.042 58.100 -0.028 0.000 1.121 90 Y CB 0.837 39.309 38.460 0.020 0.000 1.184 90 Y HN 0.577 nan 8.280 nan 0.000 0.469 91 Y N 1.552 122.129 120.300 0.462 0.000 2.509 91 Y HA 0.615 5.165 4.550 0.001 0.000 0.341 91 Y C -0.029 176.027 175.900 0.260 0.000 1.038 91 Y CA -1.391 56.947 58.100 0.397 0.000 1.089 91 Y CB 1.453 40.203 38.460 0.484 0.000 1.241 91 Y HN 0.653 nan 8.280 nan 0.000 0.468 92 c N 0.594 119.266 118.600 0.120 0.000 2.455 92 c HA 1.043 5.614 4.570 0.001 0.000 0.320 92 c C -0.193 173.793 174.090 -0.172 0.000 1.226 92 c CA -0.762 55.320 56.329 -0.412 0.000 1.569 92 c CB 0.280 42.239 42.510 -0.919 0.000 2.200 92 c HN 1.075 nan 8.230 nan 0.000 0.491 93 A N 2.643 125.287 122.820 -0.292 0.000 2.588 93 A HA 0.871 5.192 4.320 0.001 0.000 0.290 93 A C -1.004 176.524 177.584 -0.094 0.000 1.136 93 A CA -0.808 51.065 52.037 -0.273 0.000 0.681 93 A CB 1.167 19.560 19.000 -1.011 0.000 1.282 93 A HN 1.037 nan 8.150 nan 0.000 0.421 94 R N 0.378 120.856 120.500 -0.037 0.000 2.265 94 R HA 0.310 4.651 4.340 0.001 0.000 0.314 94 R C -1.392 174.778 176.300 -0.217 0.000 1.053 94 R CA -0.371 55.581 56.100 -0.246 0.000 0.931 94 R CB 0.404 30.465 30.300 -0.400 0.000 1.024 94 R HN 0.684 nan 8.270 nan 0.000 0.457 95 Y N 5.827 125.909 120.300 -0.363 0.000 2.627 95 Y HA 0.059 4.610 4.550 0.001 0.000 0.347 95 Y C -0.793 175.153 175.900 0.077 0.000 1.099 95 Y CA -0.828 57.203 58.100 -0.116 0.000 1.408 95 Y CB -0.423 38.023 38.460 -0.023 0.000 1.247 95 Y HN 0.568 nan 8.280 nan 0.000 0.506 96 H N 7.033 126.225 119.070 0.203 0.000 3.089 96 H HA 0.249 4.806 4.556 0.001 0.000 0.262 96 H C -0.291 175.065 175.328 0.047 0.000 1.160 96 H CA -0.301 55.770 56.048 0.039 0.000 1.482 96 H CB 0.248 30.026 29.762 0.026 0.000 1.511 96 H HN 0.663 nan 8.280 nan 0.000 0.483 97 R N 5.359 125.848 120.500 -0.020 0.000 2.435 97 R HA 0.106 4.447 4.340 0.001 0.000 0.308 97 R C -1.276 175.025 176.300 0.002 0.000 0.975 97 R CA -0.772 55.252 56.100 -0.126 0.000 0.867 97 R CB 0.722 30.795 30.300 -0.378 0.000 1.171 97 R HN 0.681 nan 8.270 nan 0.000 0.470 98 H N 6.008 125.030 119.070 -0.080 0.000 2.683 98 H HA -0.007 4.549 4.556 0.001 0.000 0.339 98 H C 0.275 175.670 175.328 0.110 0.000 1.081 98 H CA -0.065 56.017 56.048 0.056 0.000 1.432 98 H CB 0.672 30.434 29.762 -0.001 0.000 1.462 98 H HN 0.630 nan 8.280 nan 0.000 0.557 99 F N 4.633 124.249 119.950 -0.557 0.000 2.586 99 F HA 0.109 4.637 4.527 0.001 0.000 0.325 99 F C -1.285 174.390 175.800 -0.208 0.000 1.329 99 F CA -0.763 57.034 58.000 -0.337 0.000 1.439 99 F CB -1.268 37.538 39.000 -0.323 0.000 1.327 99 F HN 0.105 nan 8.300 nan 0.000 0.567 100 F N 2.898 122.950 119.950 0.170 0.000 2.293 100 F HA 0.260 4.787 4.527 0.001 0.000 0.370 100 F C 1.087 177.016 175.800 0.216 0.000 1.090 100 F CA -2.107 55.943 58.000 0.084 0.000 1.133 100 F CB 0.247 39.214 39.000 -0.056 0.000 1.360 100 F HN 0.170 nan 8.300 nan 0.000 0.489 101 D N 1.622 122.147 120.400 0.208 0.000 2.146 101 D HA -0.126 4.514 4.640 0.001 0.000 0.209 101 D C 0.033 176.381 176.300 0.080 0.000 0.973 101 D CA 1.070 55.092 54.000 0.036 0.000 0.860 101 D CB -0.538 40.063 40.800 -0.331 0.000 1.015 101 D HN 0.195 nan 8.370 nan 0.000 0.465 102 Y N -0.504 119.906 120.300 0.183 0.000 2.313 102 Y HA 0.412 4.962 4.550 0.001 0.000 0.332 102 Y C -0.297 175.772 175.900 0.281 0.000 1.071 102 Y CA -0.943 57.292 58.100 0.225 0.000 1.169 102 Y CB 0.742 39.275 38.460 0.121 0.000 1.192 102 Y HN -0.055 nan 8.280 nan 0.000 0.487 103 W N 0.868 122.311 121.300 0.239 0.000 2.781 103 W HA 0.691 5.352 4.660 0.002 0.000 0.345 103 W C 0.237 176.865 176.519 0.181 0.000 1.085 103 W CA -1.348 56.107 57.345 0.183 0.000 1.198 103 W CB 1.672 31.192 29.460 0.100 0.000 1.423 103 W HN 0.684 nan 8.180 nan 0.000 0.532 104 G N 0.847 109.906 108.800 0.432 0.000 2.502 104 G HA2 0.316 4.277 3.960 0.001 0.000 0.305 104 G HA3 0.316 4.277 3.960 0.001 0.000 0.305 104 G C 0.452 175.600 174.900 0.413 0.000 1.190 104 G CA -0.720 44.569 45.100 0.316 0.000 0.933 104 G HN 0.571 nan 8.290 nan 0.000 0.503 105 R N -0.022 120.654 120.500 0.292 0.000 2.328 105 R HA 0.123 4.464 4.340 0.001 0.000 0.207 105 R C 1.373 177.884 176.300 0.351 0.000 1.056 105 R CA 0.795 57.074 56.100 0.299 0.000 1.016 105 R CB -0.404 29.998 30.300 0.172 0.000 0.872 105 R HN 0.978 nan 8.270 nan 0.000 0.471 106 G N 0.140 109.124 108.800 0.306 0.000 2.733 106 G HA2 -0.234 3.726 3.960 0.001 0.000 0.686 106 G HA3 -0.234 3.726 3.960 0.001 0.000 0.686 106 G C -0.700 174.198 174.900 -0.004 0.000 1.373 106 G CA -0.314 44.794 45.100 0.014 0.000 0.838 106 G HN 0.126 nan 8.290 nan 0.000 0.588 107 T N 1.012 115.561 114.554 -0.008 0.000 2.848 107 T HA 0.591 4.942 4.350 0.001 0.000 0.285 107 T C 0.273 174.987 174.700 0.022 0.000 0.995 107 T CA -0.577 61.535 62.100 0.020 0.000 0.970 107 T CB 0.940 69.834 68.868 0.043 0.000 0.976 107 T HN 0.894 nan 8.240 nan 0.000 0.441 108 L N 5.765 126.992 121.223 0.006 0.000 2.331 108 L HA 0.649 4.990 4.340 0.001 0.000 0.278 108 L C -0.972 175.914 176.870 0.027 0.000 1.106 108 L CA -0.380 54.477 54.840 0.028 0.000 0.824 108 L CB 0.950 43.011 42.059 0.003 0.000 1.142 108 L HN 0.436 nan 8.230 nan 0.000 0.443 109 V N 3.350 123.309 119.914 0.076 0.000 2.577 109 V HA 0.417 4.538 4.120 0.001 0.000 0.303 109 V C -0.341 175.800 176.094 0.078 0.000 1.042 109 V CA -0.512 61.797 62.300 0.014 0.000 0.872 109 V CB 2.279 34.017 31.823 -0.141 0.000 0.998 109 V HN 0.846 nan 8.190 nan 0.000 0.423 110 T N 3.279 117.877 114.554 0.074 0.000 2.807 110 T HA 0.594 4.945 4.350 0.001 0.000 0.279 110 T C -0.473 174.312 174.700 0.142 0.000 0.993 110 T CA -0.613 61.572 62.100 0.141 0.000 0.970 110 T CB 1.823 70.813 68.868 0.204 0.000 0.950 110 T HN 0.258 nan 8.240 nan 0.000 0.441 111 V N 3.134 123.124 119.914 0.126 0.000 2.318 111 V HA 0.686 4.807 4.120 0.001 0.000 0.271 111 V C 0.178 176.330 176.094 0.097 0.000 1.030 111 V CA -0.212 62.142 62.300 0.089 0.000 0.844 111 V CB 0.672 32.525 31.823 0.051 0.000 1.015 111 V HN 1.035 nan 8.190 nan 0.000 0.460 112 S N 3.151 118.913 115.700 0.103 0.000 2.596 112 S HA 0.476 4.947 4.470 0.001 0.000 0.270 112 S C 0.603 175.164 174.600 -0.065 0.000 1.155 112 S CA -0.197 58.008 58.200 0.009 0.000 0.827 112 S CB 2.419 65.633 63.200 0.024 0.000 1.130 112 S HN 0.485 nan 8.310 nan 0.000 0.467 113 S N 1.173 116.776 115.700 -0.162 0.000 2.517 113 S HA 0.393 4.864 4.470 0.001 0.000 0.214 113 S C 0.838 175.298 174.600 -0.234 0.000 0.991 113 S CA 0.253 58.365 58.200 -0.146 0.000 0.906 113 S CB -0.042 63.088 63.200 -0.116 0.000 0.789 113 S HN 1.003 nan 8.310 nan 0.000 0.513 114 A N 2.082 124.606 122.820 -0.493 0.000 2.531 114 A HA 0.370 4.691 4.320 0.001 0.000 0.236 114 A C 0.480 177.841 177.584 -0.372 0.000 1.062 114 A CA 0.008 51.656 52.037 -0.648 0.000 0.760 114 A CB 0.095 18.303 19.000 -1.320 0.000 0.995 114 A HN 0.295 nan 8.150 nan 0.000 0.501 115 S N 0.988 116.608 115.700 -0.134 0.000 2.565 115 S HA 0.328 4.798 4.470 0.001 0.000 0.274 115 S C 0.495 175.249 174.600 0.258 0.000 1.309 115 S CA -0.390 57.849 58.200 0.065 0.000 1.043 115 S CB 0.776 63.999 63.200 0.038 0.000 0.939 115 S HN 0.761 nan 8.310 nan 0.000 0.504 116 T N 3.756 118.500 114.554 0.316 0.000 2.871 116 T HA 0.116 4.467 4.350 0.001 0.000 0.296 116 T C 0.117 174.989 174.700 0.286 0.000 0.998 116 T CA 0.505 62.823 62.100 0.364 0.000 1.162 116 T CB -0.151 68.852 68.868 0.224 0.000 0.947 116 T HN 0.486 nan 8.240 nan 0.000 0.536 117 K N 2.134 122.736 120.400 0.335 0.000 2.513 117 K HA 0.542 4.863 4.320 0.001 0.000 0.251 117 K C 0.247 176.919 176.600 0.119 0.000 0.939 117 K CA -0.751 55.659 56.287 0.204 0.000 0.793 117 K CB 1.619 34.212 32.500 0.155 0.000 1.241 117 K HN 0.709 nan 8.250 nan 0.000 0.431 118 G N 3.174 112.024 108.800 0.084 0.000 2.634 118 G HA2 0.358 4.319 3.960 0.001 0.000 0.255 118 G HA3 0.358 4.319 3.960 0.001 0.000 0.255 118 G C -2.491 172.374 174.900 -0.059 0.000 1.205 118 G CA -0.898 44.189 45.100 -0.023 0.000 0.884 118 G HN 0.468 nan 8.290 nan 0.000 0.549 119 P HA 0.341 nan 4.420 nan 0.000 0.290 119 P C -0.768 176.476 177.300 -0.093 0.000 1.283 119 P CA -0.549 62.536 63.100 -0.024 0.000 0.869 119 P CB 2.040 33.717 31.700 -0.039 0.000 1.100 120 S N 0.576 116.199 115.700 -0.129 0.000 2.499 120 S HA 0.324 4.795 4.470 0.001 0.000 0.279 120 S C 0.123 174.417 174.600 -0.509 0.000 1.219 120 S CA -0.528 57.465 58.200 -0.345 0.000 1.062 120 S CB 0.470 63.420 63.200 -0.417 0.000 0.978 120 S HN 0.205 nan 8.310 nan 0.000 0.489 121 V N 5.013 124.621 119.914 -0.510 0.000 2.328 121 V HA 0.429 4.550 4.120 0.001 0.000 0.278 121 V C -0.855 174.981 176.094 -0.429 0.000 1.021 121 V CA -0.488 61.589 62.300 -0.372 0.000 0.838 121 V CB -0.036 31.668 31.823 -0.199 0.000 0.999 121 V HN 0.694 nan 8.190 nan 0.000 0.447 122 F N 5.977 125.952 119.950 0.041 0.000 2.425 122 F HA 0.618 5.146 4.527 0.001 0.000 0.331 122 F C -2.086 173.751 175.800 0.063 0.000 1.085 122 F CA -2.983 55.044 58.000 0.045 0.000 1.028 122 F CB 1.161 40.187 39.000 0.044 0.000 1.177 122 F HN 0.234 nan 8.300 nan 0.000 0.487 123 P HA 0.284 nan 4.420 nan 0.000 0.279 123 P C -0.653 176.755 177.300 0.180 0.000 1.239 123 P CA -0.036 63.183 63.100 0.198 0.000 0.789 123 P CB 0.769 32.565 31.700 0.159 0.000 0.933 124 L N 2.223 123.550 121.223 0.173 0.000 2.504 124 L HA 0.428 4.769 4.340 0.001 0.000 0.249 124 L C 0.614 177.542 176.870 0.096 0.000 1.120 124 L CA -0.786 54.128 54.840 0.124 0.000 0.997 124 L CB 0.398 42.532 42.059 0.125 0.000 1.349 124 L HN 0.323 nan 8.230 nan 0.000 0.439 125 A N 4.004 126.872 122.820 0.081 0.000 2.511 125 A HA 0.417 4.738 4.320 0.001 0.000 0.242 125 A C -2.020 175.581 177.584 0.028 0.000 1.069 125 A CA -0.746 51.328 52.037 0.062 0.000 0.763 125 A CB -0.379 18.658 19.000 0.061 0.000 1.001 125 A HN 0.346 nan 8.150 nan 0.000 0.498 126 P HA 0.311 nan 4.420 nan 0.000 0.275 126 P C -0.285 177.013 177.300 -0.003 0.000 1.228 126 P CA 0.145 63.234 63.100 -0.019 0.000 0.786 126 P CB 1.209 32.877 31.700 -0.053 0.000 0.927 127 S N -0.463 115.232 115.700 -0.008 0.000 2.655 127 S HA 0.204 4.675 4.470 0.001 0.000 0.266 127 S C 1.045 175.642 174.600 -0.006 0.000 1.149 127 S CA 0.030 58.229 58.200 -0.001 0.000 0.818 127 S CB 0.114 63.316 63.200 0.004 0.000 1.130 127 S HN 0.398 nan 8.310 nan 0.000 0.476 128 S N 0.527 116.225 115.700 -0.002 0.000 2.462 128 S HA -0.099 4.372 4.470 0.001 0.000 0.243 128 S C 1.121 175.718 174.600 -0.005 0.000 1.003 128 S CA 0.874 59.072 58.200 -0.004 0.000 0.970 128 S CB -0.601 62.598 63.200 -0.001 0.000 0.762 128 S HN 0.614 nan 8.310 nan 0.000 0.510 129 K N 1.467 121.864 120.400 -0.005 0.000 2.404 129 K HA 0.200 4.521 4.320 0.001 0.000 0.194 129 K C 1.333 177.928 176.600 -0.008 0.000 1.023 129 K CA 0.773 57.056 56.287 -0.006 0.000 1.094 129 K CB 0.254 32.752 32.500 -0.004 0.000 0.841 129 K HN 0.652 nan 8.250 nan 0.000 0.523 130 S N -1.108 114.585 115.700 -0.012 0.000 2.900 130 S HA 0.070 4.540 4.470 0.001 0.000 0.253 130 S C 0.230 174.814 174.600 -0.027 0.000 1.029 130 S CA -0.573 57.616 58.200 -0.018 0.000 1.096 130 S CB 0.386 63.572 63.200 -0.023 0.000 1.067 130 S HN 0.045 nan 8.310 nan 0.000 0.610 131 T N 0.793 115.335 114.554 -0.021 0.000 2.848 131 T HA 0.678 5.029 4.350 0.001 0.000 0.285 131 T C -1.265 173.425 174.700 -0.016 0.000 0.995 131 T CA -0.278 61.808 62.100 -0.024 0.000 0.970 131 T CB 1.784 70.638 68.868 -0.022 0.000 0.976 131 T HN 0.179 nan 8.240 nan 0.000 0.441 132 S N 3.312 119.002 115.700 -0.017 0.000 2.672 132 S HA 0.714 5.185 4.470 0.001 0.000 0.291 132 S C 0.621 175.214 174.600 -0.012 0.000 1.145 132 S CA 0.716 58.910 58.200 -0.011 0.000 1.013 132 S CB 0.417 63.612 63.200 -0.008 0.000 1.017 132 S HN 1.916 nan 8.310 nan 0.000 0.487 133 G N 4.029 112.824 108.800 -0.009 0.000 2.509 133 G HA2 -0.172 3.789 3.960 0.001 0.000 0.259 133 G HA3 -0.172 3.789 3.960 0.001 0.000 0.259 133 G C 0.695 175.590 174.900 -0.010 0.000 1.169 133 G CA 0.142 45.237 45.100 -0.008 0.000 0.953 133 G HN 1.693 nan 8.290 nan 0.000 0.563 134 G N 0.303 109.096 108.800 -0.011 0.000 3.337 134 G HA2 0.545 4.505 3.960 0.001 0.000 0.246 134 G HA3 0.545 4.505 3.960 0.001 0.000 0.246 134 G C 0.667 175.557 174.900 -0.017 0.000 1.131 134 G CA 1.707 46.801 45.100 -0.010 0.000 0.773 134 G HN 1.758 nan 8.290 nan 0.000 0.544 135 T N -1.981 112.558 114.554 -0.025 0.000 2.856 135 T HA 0.728 5.079 4.350 0.001 0.000 0.283 135 T C -0.424 174.246 174.700 -0.050 0.000 1.008 135 T CA -0.602 61.473 62.100 -0.041 0.000 0.997 135 T CB 2.373 71.214 68.868 -0.045 0.000 0.992 135 T HN -0.095 nan 8.240 nan 0.000 0.454 136 S N 0.758 116.413 115.700 -0.076 0.000 2.599 136 S HA 0.854 5.325 4.470 0.001 0.000 0.294 136 S C -0.595 173.927 174.600 -0.129 0.000 1.094 136 S CA -0.981 57.168 58.200 -0.085 0.000 0.931 136 S CB 1.674 64.825 63.200 -0.081 0.000 1.093 136 S HN 1.216 nan 8.310 nan 0.000 0.488 137 A N 1.522 124.275 122.820 -0.112 0.000 2.337 137 A HA 0.906 5.227 4.320 0.001 0.000 0.329 137 A C -0.946 176.551 177.584 -0.144 0.000 1.146 137 A CA -0.656 51.299 52.037 -0.136 0.000 0.800 137 A CB 0.314 19.270 19.000 -0.072 0.000 1.220 137 A HN 0.867 nan 8.150 nan 0.000 0.472 138 L N -0.624 120.469 121.223 -0.217 0.000 2.491 138 L HA 1.083 5.423 4.340 0.001 0.000 0.254 138 L C -0.014 176.745 176.870 -0.186 0.000 1.048 138 L CA 0.040 54.778 54.840 -0.169 0.000 0.855 138 L CB 1.414 43.344 42.059 -0.216 0.000 1.466 138 L HN 1.461 nan 8.230 nan 0.000 0.409 139 G N -1.316 107.516 108.800 0.054 0.000 2.348 139 G HA2 0.530 4.491 3.960 0.001 0.000 0.296 139 G HA3 0.530 4.491 3.960 0.001 0.000 0.296 139 G C -2.010 173.204 174.900 0.524 0.000 1.258 139 G CA -0.193 45.103 45.100 0.327 0.000 0.868 139 G HN 0.832 nan 8.290 nan 0.000 0.488 140 c N -0.542 118.370 118.600 0.519 0.000 2.547 140 c HA 0.716 5.287 4.570 0.001 0.000 0.313 140 c C -0.454 173.777 174.090 0.235 0.000 1.191 140 c CA -0.525 55.978 56.329 0.290 0.000 1.474 140 c CB 0.852 43.430 42.510 0.114 0.000 2.081 140 c HN 0.795 nan 8.230 nan 0.000 0.476 141 L N 4.385 125.737 121.223 0.215 0.000 2.264 141 L HA 0.597 4.938 4.340 0.001 0.000 0.287 141 L C -0.506 176.480 176.870 0.192 0.000 1.039 141 L CA 0.241 55.217 54.840 0.226 0.000 0.829 141 L CB 0.810 43.038 42.059 0.282 0.000 1.211 141 L HN 0.535 nan 8.230 nan 0.000 0.427 142 V N 5.700 125.713 119.914 0.166 0.000 2.339 142 V HA 0.381 4.502 4.120 0.001 0.000 0.261 142 V C 0.213 176.452 176.094 0.242 0.000 1.058 142 V CA -0.501 61.875 62.300 0.127 0.000 0.897 142 V CB 0.430 32.300 31.823 0.079 0.000 1.052 142 V HN 0.744 nan 8.190 nan 0.000 0.480 143 K N 3.194 123.716 120.400 0.202 0.000 2.259 143 K HA 0.440 4.760 4.320 0.001 0.000 0.249 143 K C -0.760 175.952 176.600 0.187 0.000 0.942 143 K CA -0.576 55.851 56.287 0.234 0.000 0.816 143 K CB 1.241 33.927 32.500 0.311 0.000 1.155 143 K HN 0.608 nan 8.250 nan 0.000 0.428 144 D N 2.204 122.670 120.400 0.110 0.000 2.848 144 D HA -0.209 4.432 4.640 0.001 0.000 0.245 144 D C -1.267 175.073 176.300 0.066 0.000 1.122 144 D CA 1.244 55.268 54.000 0.040 0.000 0.769 144 D CB -1.433 39.407 40.800 0.067 0.000 1.025 144 D HN 0.506 nan 8.370 nan 0.000 0.423 145 Y N -1.561 118.762 120.300 0.038 0.000 2.562 145 Y HA 0.806 5.356 4.550 0.001 0.000 0.343 145 Y C -1.086 174.923 175.900 0.181 0.000 1.025 145 Y CA -1.832 56.243 58.100 -0.043 0.000 1.082 145 Y CB 1.539 39.806 38.460 -0.322 0.000 1.264 145 Y HN -0.043 nan 8.280 nan 0.000 0.478 146 F N 4.116 124.180 119.950 0.191 0.000 2.588 146 F HA 0.766 5.294 4.527 0.001 0.000 0.314 146 F C -3.174 172.908 175.800 0.469 0.000 1.134 146 F CA -2.181 56.002 58.000 0.306 0.000 0.961 146 F CB 2.663 41.738 39.000 0.125 0.000 1.239 146 F HN 0.472 nan 8.300 nan 0.000 0.448 147 P HA 0.292 nan 4.420 nan 0.000 0.332 147 P C -1.070 176.272 177.300 0.070 0.000 1.256 147 P CA -0.417 62.286 63.100 -0.661 0.000 0.819 147 P CB 1.592 32.430 31.700 -1.436 0.000 1.377 148 E N 0.434 120.558 120.200 -0.126 0.000 2.436 148 E HA 0.115 4.466 4.350 0.001 0.000 0.262 148 E C -1.745 174.822 176.600 -0.055 0.000 1.063 148 E CA -0.309 56.036 56.400 -0.092 0.000 0.944 148 E CB -0.465 29.048 29.700 -0.312 0.000 0.950 148 E HN 0.420 nan 8.360 nan 0.000 0.444 149 P HA 0.402 nan 4.420 nan 0.000 0.296 149 P C -1.129 176.141 177.300 -0.050 0.000 1.297 149 P CA -0.657 62.426 63.100 -0.028 0.000 0.947 149 P CB 1.674 33.340 31.700 -0.058 0.000 1.366 150 V N -3.414 116.421 119.914 -0.131 0.000 2.876 150 V HA 0.818 4.938 4.120 0.001 0.000 0.312 150 V C -0.476 175.546 176.094 -0.121 0.000 1.085 150 V CA -0.712 61.469 62.300 -0.198 0.000 0.945 150 V CB 1.273 32.802 31.823 -0.491 0.000 1.017 150 V HN 0.692 nan 8.190 nan 0.000 0.428 151 T N 0.755 115.246 114.554 -0.105 0.000 2.823 151 T HA 0.803 5.154 4.350 0.001 0.000 0.279 151 T C -0.552 174.095 174.700 -0.088 0.000 0.998 151 T CA -0.721 61.335 62.100 -0.074 0.000 0.994 151 T CB 1.582 70.412 68.868 -0.063 0.000 0.960 151 T HN 0.867 nan 8.240 nan 0.000 0.448 152 V N 3.082 122.959 119.914 -0.063 0.000 2.483 152 V HA 0.698 4.818 4.120 0.001 0.000 0.297 152 V C -0.058 175.985 176.094 -0.085 0.000 1.027 152 V CA -0.714 61.523 62.300 -0.105 0.000 0.855 152 V CB 1.602 33.393 31.823 -0.053 0.000 0.995 152 V HN 1.222 nan 8.190 nan 0.000 0.424 153 S N 3.187 118.782 115.700 -0.175 0.000 2.599 153 S HA 0.801 5.271 4.470 0.001 0.000 0.294 153 S C -1.554 172.892 174.600 -0.257 0.000 1.094 153 S CA -0.792 57.359 58.200 -0.082 0.000 0.931 153 S CB 1.745 64.925 63.200 -0.034 0.000 1.093 153 S HN 0.494 nan 8.310 nan 0.000 0.488 154 W N 1.158 122.478 121.300 0.033 0.000 2.529 154 W HA 0.535 5.196 4.660 0.003 0.000 0.321 154 W C 0.022 176.572 176.519 0.052 0.000 1.047 154 W CA -0.208 57.172 57.345 0.057 0.000 1.216 154 W CB 0.706 30.212 29.460 0.077 0.000 1.357 154 W HN 0.820 nan 8.180 nan 0.000 0.489 155 N N 2.096 120.923 118.700 0.212 0.000 2.705 155 N HA -0.237 4.503 4.740 0.001 0.000 0.255 155 N C 0.279 175.828 175.510 0.065 0.000 1.008 155 N CA 1.546 54.670 53.050 0.123 0.000 0.742 155 N CB -1.567 37.006 38.487 0.142 0.000 0.906 155 N HN 0.551 nan 8.380 nan 0.000 0.541 156 S N -2.425 113.288 115.700 0.021 0.000 3.419 156 S HA -0.203 4.267 4.470 0.001 0.000 0.350 156 S C 1.437 176.050 174.600 0.023 0.000 1.128 156 S CA 2.097 60.299 58.200 0.003 0.000 0.999 156 S CB -1.400 61.797 63.200 -0.005 0.000 0.923 156 S HN 1.513 nan 8.310 nan 0.000 0.522 157 G N -0.775 108.057 108.800 0.055 0.000 2.213 157 G HA2 -0.099 3.861 3.960 0.001 0.000 0.226 157 G HA3 -0.099 3.861 3.960 0.001 0.000 0.226 157 G C 0.860 175.801 174.900 0.068 0.000 0.992 157 G CA 0.815 45.951 45.100 0.060 0.000 0.632 157 G HN 1.532 nan 8.290 nan 0.000 0.511 158 A N -0.391 122.470 122.820 0.068 0.000 1.969 158 A HA 0.483 4.804 4.320 0.001 0.000 0.218 158 A C 1.299 178.931 177.584 0.080 0.000 1.169 158 A CA 1.526 53.598 52.037 0.059 0.000 0.635 158 A CB 0.003 19.029 19.000 0.043 0.000 0.810 158 A HN 1.141 nan 8.150 nan 0.000 0.445 159 L N 0.868 122.169 121.223 0.130 0.000 2.294 159 L HA 0.377 4.717 4.340 0.001 0.000 0.283 159 L C 0.819 177.774 176.870 0.141 0.000 1.015 159 L CA 0.333 55.261 54.840 0.146 0.000 0.831 159 L CB 1.608 43.808 42.059 0.235 0.000 1.217 159 L HN 0.388 nan 8.230 nan 0.000 0.420 160 T N -1.699 112.899 114.554 0.074 0.000 2.993 160 T HA 0.100 4.451 4.350 0.001 0.000 0.260 160 T C 0.749 175.448 174.700 -0.003 0.000 0.939 160 T CA -0.126 62.008 62.100 0.057 0.000 0.886 160 T CB 0.295 69.193 68.868 0.050 0.000 1.209 160 T HN 0.370 nan 8.240 nan 0.000 0.518 161 S N 1.119 116.806 115.700 -0.021 0.000 2.505 161 S HA 0.481 4.952 4.470 0.001 0.000 0.276 161 S C 1.453 175.976 174.600 -0.129 0.000 1.274 161 S CA 0.673 58.838 58.200 -0.059 0.000 1.053 161 S CB -0.229 62.949 63.200 -0.038 0.000 0.919 161 S HN 1.279 nan 8.310 nan 0.000 0.490 162 G N 3.096 111.786 108.800 -0.182 0.000 2.160 162 G HA2 -0.204 3.757 3.960 0.001 0.000 0.251 162 G HA3 -0.204 3.757 3.960 0.001 0.000 0.251 162 G C -0.022 174.632 174.900 -0.410 0.000 1.008 162 G CA 0.150 45.067 45.100 -0.305 0.000 0.724 162 G HN 0.815 nan 8.290 nan 0.000 0.514 163 V N 0.574 120.303 119.914 -0.309 0.000 2.407 163 V HA 0.496 4.617 4.120 0.001 0.000 0.278 163 V C 0.277 176.272 176.094 -0.164 0.000 1.037 163 V CA -0.418 61.740 62.300 -0.236 0.000 0.900 163 V CB 1.289 33.078 31.823 -0.058 0.000 0.983 163 V HN 0.423 nan 8.190 nan 0.000 0.459 164 H N 2.068 121.079 119.070 -0.098 0.000 2.887 164 H HA 0.359 4.916 4.556 0.001 0.000 0.300 164 H C -0.454 174.777 175.328 -0.163 0.000 1.038 164 H CA -0.552 55.368 56.048 -0.213 0.000 1.352 164 H CB 1.333 30.896 29.762 -0.332 0.000 1.473 164 H HN 0.581 nan 8.280 nan 0.000 0.503 165 T N 4.854 119.417 114.554 0.015 0.000 2.781 165 T HA 0.166 4.517 4.350 0.001 0.000 0.305 165 T C 0.054 174.753 174.700 -0.001 0.000 1.001 165 T CA -0.555 61.614 62.100 0.116 0.000 0.950 165 T CB -0.188 68.766 68.868 0.143 0.000 0.955 165 T HN 0.218 nan 8.240 nan 0.000 0.471 166 F N 3.740 123.758 119.950 0.113 0.000 2.490 166 F HA 0.316 4.844 4.527 0.000 0.000 0.336 166 F C -1.584 174.263 175.800 0.078 0.000 1.178 166 F CA -2.092 55.954 58.000 0.076 0.000 1.301 166 F CB -0.258 38.786 39.000 0.072 0.000 1.175 166 F HN 0.328 nan 8.300 nan 0.000 0.593 167 P HA 0.203 nan 4.420 nan 0.000 0.271 167 P C -0.809 176.603 177.300 0.187 0.000 1.216 167 P CA -0.222 62.973 63.100 0.159 0.000 0.776 167 P CB 0.581 32.354 31.700 0.122 0.000 0.881 168 A N 2.717 125.633 122.820 0.160 0.000 2.366 168 A HA 0.417 4.738 4.320 0.001 0.000 0.250 168 A C -0.286 177.406 177.584 0.181 0.000 1.099 168 A CA 0.110 52.261 52.037 0.191 0.000 0.794 168 A CB 0.152 19.262 19.000 0.184 0.000 1.056 168 A HN 0.391 nan 8.150 nan 0.000 0.499 169 V N 0.693 120.739 119.914 0.219 0.000 2.733 169 V HA 0.318 4.439 4.120 0.001 0.000 0.306 169 V C -0.791 175.441 176.094 0.229 0.000 1.084 169 V CA -0.574 61.845 62.300 0.199 0.000 0.905 169 V CB 1.654 33.548 31.823 0.118 0.000 1.010 169 V HN 0.870 nan 8.190 nan 0.000 0.424 170 L N 4.805 126.150 121.223 0.204 0.000 2.331 170 L HA 0.458 4.799 4.340 0.001 0.000 0.278 170 L C 0.215 177.037 176.870 -0.080 0.000 1.106 170 L CA 0.705 55.511 54.840 -0.057 0.000 0.824 170 L CB 1.007 43.003 42.059 -0.106 0.000 1.142 170 L HN 0.745 nan 8.230 nan 0.000 0.443 171 Q N 1.967 121.678 119.800 -0.150 0.000 2.193 171 Q HA 0.299 4.640 4.340 0.001 0.000 0.246 171 Q C 1.258 177.191 176.000 -0.112 0.000 0.959 171 Q CA 0.080 55.824 55.803 -0.098 0.000 0.904 171 Q CB 1.214 29.900 28.738 -0.086 0.000 1.238 171 Q HN 0.817 nan 8.270 nan 0.000 0.469 172 S N -0.113 115.541 115.700 -0.076 0.000 2.402 172 S HA -0.244 4.227 4.470 0.001 0.000 0.233 172 S C 1.834 176.379 174.600 -0.092 0.000 1.030 172 S CA 1.704 59.861 58.200 -0.072 0.000 1.003 172 S CB -0.567 62.602 63.200 -0.050 0.000 0.813 172 S HN 0.712 nan 8.310 nan 0.000 0.477 173 S N 0.893 116.534 115.700 -0.099 0.000 2.507 173 S HA 0.315 4.786 4.470 0.001 0.000 0.235 173 S C 1.710 176.215 174.600 -0.159 0.000 0.988 173 S CA 0.733 58.868 58.200 -0.108 0.000 0.944 173 S CB -0.905 62.242 63.200 -0.089 0.000 0.762 173 S HN 1.640 nan 8.310 nan 0.000 0.526 174 G N 0.357 109.035 108.800 -0.203 0.000 2.157 174 G HA2 -0.179 3.782 3.960 0.001 0.000 0.239 174 G HA3 -0.179 3.782 3.960 0.001 0.000 0.239 174 G C -0.155 174.527 174.900 -0.362 0.000 0.982 174 G CA 0.177 45.104 45.100 -0.288 0.000 0.650 174 G HN 0.525 nan 8.290 nan 0.000 0.527 175 L N -0.292 120.749 121.223 -0.302 0.000 2.334 175 L HA 0.702 5.043 4.340 0.001 0.000 0.272 175 L C 0.290 176.909 176.870 -0.418 0.000 1.020 175 L CA -1.452 53.220 54.840 -0.281 0.000 0.812 175 L CB 1.106 43.080 42.059 -0.142 0.000 1.264 175 L HN 0.044 nan 8.230 nan 0.000 0.439 176 Y N 0.271 120.338 120.300 -0.388 0.000 2.376 176 Y HA 0.477 5.027 4.550 0.001 0.000 0.325 176 Y C 0.439 175.994 175.900 -0.575 0.000 1.199 176 Y CA -0.230 57.542 58.100 -0.547 0.000 1.206 176 Y CB 1.933 39.887 38.460 -0.843 0.000 1.229 176 Y HN 0.417 nan 8.280 nan 0.000 0.480 177 S N 2.289 117.978 115.700 -0.018 0.000 2.546 177 S HA 0.785 5.255 4.470 0.001 0.000 0.272 177 S C -1.725 173.006 174.600 0.217 0.000 1.140 177 S CA -0.635 57.642 58.200 0.127 0.000 0.920 177 S CB 0.515 63.769 63.200 0.091 0.000 1.083 177 S HN 0.575 nan 8.310 nan 0.000 0.476 178 L N 1.473 122.867 121.223 0.286 0.000 2.502 178 L HA 1.032 5.373 4.340 0.001 0.000 0.253 178 L C -0.772 176.236 176.870 0.230 0.000 1.070 178 L CA -0.646 54.346 54.840 0.253 0.000 0.871 178 L CB 1.573 43.804 42.059 0.287 0.000 1.487 178 L HN 0.560 nan 8.230 nan 0.000 0.408 179 S N -0.636 115.214 115.700 0.250 0.000 2.548 179 S HA 0.841 5.312 4.470 0.001 0.000 0.286 179 S C -0.752 174.087 174.600 0.399 0.000 1.098 179 S CA -0.390 57.968 58.200 0.263 0.000 0.930 179 S CB 1.474 64.765 63.200 0.151 0.000 1.070 179 S HN 1.062 nan 8.310 nan 0.000 0.480 180 S N 1.234 117.171 115.700 0.394 0.000 2.519 180 S HA 0.747 5.218 4.470 0.001 0.000 0.309 180 S C -1.008 173.892 174.600 0.499 0.000 1.100 180 S CA -0.569 57.918 58.200 0.478 0.000 1.059 180 S CB 1.089 64.593 63.200 0.507 0.000 1.008 180 S HN 1.172 nan 8.310 nan 0.000 0.478 181 V N 5.003 125.122 119.914 0.342 0.000 3.040 181 V HA 0.962 5.083 4.120 0.001 0.000 0.312 181 V C -1.174 174.800 176.094 -0.200 0.000 1.115 181 V CA -0.375 61.980 62.300 0.092 0.000 0.998 181 V CB 2.137 34.083 31.823 0.204 0.000 1.042 181 V HN 0.846 nan 8.190 nan 0.000 0.433 182 V N 3.909 123.556 119.914 -0.446 0.000 3.048 182 V HA 0.785 4.906 4.120 0.001 0.000 0.303 182 V C -0.542 175.301 176.094 -0.418 0.000 1.214 182 V CA 0.275 62.263 62.300 -0.520 0.000 0.984 182 V CB 2.802 34.120 31.823 -0.841 0.000 1.054 182 V HN 1.204 nan 8.190 nan 0.000 0.430 183 T N 3.252 117.613 114.554 -0.322 0.000 2.771 183 T HA 0.805 5.155 4.350 0.001 0.000 0.281 183 T C -0.380 174.175 174.700 -0.241 0.000 0.982 183 T CA -0.177 61.775 62.100 -0.247 0.000 0.978 183 T CB 1.222 69.992 68.868 -0.164 0.000 0.930 183 T HN 1.523 nan 8.240 nan 0.000 0.447 184 V N -0.402 119.364 119.914 -0.247 0.000 3.155 184 V HA 0.848 4.969 4.120 0.001 0.000 0.313 184 V C -3.184 172.854 176.094 -0.093 0.000 1.162 184 V CA -3.434 58.762 62.300 -0.172 0.000 1.048 184 V CB 1.439 33.104 31.823 -0.263 0.000 1.092 184 V HN 0.608 nan 8.190 nan 0.000 0.447 185 P HA 0.323 nan 4.420 nan 0.000 0.276 185 P C 0.711 178.014 177.300 0.005 0.000 1.253 185 P CA 0.277 63.374 63.100 -0.005 0.000 0.766 185 P CB 1.135 32.846 31.700 0.018 0.000 0.845 186 S N 2.622 118.316 115.700 -0.010 0.000 2.369 186 S HA -0.236 4.234 4.470 0.001 0.000 0.225 186 S C 1.974 176.588 174.600 0.023 0.000 1.043 186 S CA 2.290 60.489 58.200 -0.003 0.000 1.074 186 S CB -1.206 61.990 63.200 -0.007 0.000 0.962 186 S HN 0.690 nan 8.310 nan 0.000 0.433 187 S N 2.220 117.933 115.700 0.022 0.000 2.441 187 S HA -0.201 4.270 4.470 0.001 0.000 0.242 187 S C 1.895 176.522 174.600 0.044 0.000 1.018 187 S CA 1.536 59.753 58.200 0.027 0.000 0.988 187 S CB -0.907 62.305 63.200 0.020 0.000 0.778 187 S HN 0.703 nan 8.310 nan 0.000 0.498 188 S N 2.261 118.001 115.700 0.066 0.000 2.436 188 S HA 0.132 4.603 4.470 0.001 0.000 0.228 188 S C 1.785 176.469 174.600 0.140 0.000 1.014 188 S CA 0.604 58.864 58.200 0.100 0.000 0.950 188 S CB -0.934 62.357 63.200 0.152 0.000 0.784 188 S HN 0.539 nan 8.310 nan 0.000 0.504 189 L N 1.393 122.700 121.223 0.140 0.000 2.211 189 L HA -0.139 4.202 4.340 0.001 0.000 0.216 189 L C 2.723 179.661 176.870 0.114 0.000 1.092 189 L CA 1.283 56.213 54.840 0.151 0.000 0.767 189 L CB -1.247 40.859 42.059 0.077 0.000 0.894 189 L HN 0.574 nan 8.230 nan 0.000 0.437 190 G N -0.386 108.459 108.800 0.075 0.000 2.499 190 G HA2 -0.205 3.755 3.960 0.001 0.000 0.213 190 G HA3 -0.205 3.755 3.960 0.001 0.000 0.213 190 G C 1.652 176.577 174.900 0.041 0.000 1.230 190 G CA 1.047 46.178 45.100 0.051 0.000 0.813 190 G HN 0.401 nan 8.290 nan 0.000 0.542 191 T N -0.480 114.092 114.554 0.029 0.000 2.614 191 T HA -0.092 4.259 4.350 0.001 0.000 0.263 191 T C 1.473 176.160 174.700 -0.022 0.000 1.055 191 T CA 1.451 63.554 62.100 0.006 0.000 1.162 191 T CB -0.524 68.345 68.868 0.002 0.000 0.863 191 T HN 0.285 nan 8.240 nan 0.000 0.414 192 Q N 3.234 123.010 119.800 -0.040 0.000 2.330 192 Q HA 0.244 4.585 4.340 0.001 0.000 0.279 192 Q C -0.435 175.404 176.000 -0.268 0.000 1.024 192 Q CA 0.300 55.993 55.803 -0.184 0.000 0.900 192 Q CB 0.431 29.022 28.738 -0.245 0.000 1.221 192 Q HN 0.706 nan 8.270 nan 0.000 0.396 193 T N 1.939 116.284 114.554 -0.347 0.000 2.824 193 T HA 0.568 4.919 4.350 0.001 0.000 0.280 193 T C -0.916 173.545 174.700 -0.398 0.000 0.995 193 T CA -0.586 61.379 62.100 -0.226 0.000 1.009 193 T CB 0.504 69.317 68.868 -0.092 0.000 0.955 193 T HN 0.431 nan 8.240 nan 0.000 0.452 194 Y N 2.476 122.847 120.300 0.119 0.000 2.350 194 Y HA 0.626 5.177 4.550 0.000 0.000 0.338 194 Y C 0.225 176.263 175.900 0.230 0.000 0.961 194 Y CA -1.565 56.662 58.100 0.212 0.000 1.100 194 Y CB 1.569 40.172 38.460 0.239 0.000 1.179 194 Y HN 0.783 nan 8.280 nan 0.000 0.454 195 I N 1.108 121.872 120.570 0.324 0.000 2.499 195 I HA 0.652 4.823 4.170 0.001 0.000 0.288 195 I C -0.577 175.456 176.117 -0.140 0.000 1.048 195 I CA -1.063 60.296 61.300 0.099 0.000 1.062 195 I CB 1.315 39.328 38.000 0.022 0.000 1.238 195 I HN 0.639 nan 8.210 nan 0.000 0.426 196 c N 2.900 121.197 118.600 -0.506 0.000 2.401 196 c HA 0.577 5.148 4.570 0.001 0.000 0.365 196 c C -0.023 173.761 174.090 -0.511 0.000 1.250 196 c CA -0.467 55.240 56.329 -1.037 0.000 2.131 196 c CB -0.266 41.390 42.510 -1.423 0.000 2.445 196 c HN 0.905 nan 8.230 nan 0.000 0.550 197 N N 1.632 120.061 118.700 -0.451 0.000 2.469 197 N HA 0.551 5.292 4.740 0.001 0.000 0.253 197 N C -1.054 174.316 175.510 -0.233 0.000 0.970 197 N CA -0.469 52.427 53.050 -0.256 0.000 0.940 197 N CB 1.662 40.043 38.487 -0.176 0.000 1.128 197 N HN 0.629 nan 8.380 nan 0.000 0.503 198 V N 2.258 122.057 119.914 -0.191 0.000 2.435 198 V HA 0.402 4.523 4.120 0.001 0.000 0.290 198 V C -0.156 175.866 176.094 -0.119 0.000 1.030 198 V CA -0.817 61.386 62.300 -0.163 0.000 0.881 198 V CB 1.481 33.205 31.823 -0.166 0.000 0.983 198 V HN 0.752 nan 8.190 nan 0.000 0.445 199 N N 2.435 121.071 118.700 -0.106 0.000 2.480 199 N HA 0.291 5.032 4.740 0.001 0.000 0.289 199 N C -1.422 174.057 175.510 -0.051 0.000 1.073 199 N CA -0.512 52.494 53.050 -0.072 0.000 0.885 199 N CB 1.295 39.738 38.487 -0.073 0.000 1.421 199 N HN 0.927 nan 8.380 nan 0.000 0.503 200 H N 4.420 123.401 119.070 -0.147 0.000 2.725 200 H HA 0.204 4.761 4.556 0.001 0.000 0.283 200 H C 0.291 175.562 175.328 -0.095 0.000 1.110 200 H CA -0.291 55.663 56.048 -0.156 0.000 1.289 200 H CB 0.976 30.633 29.762 -0.174 0.000 1.400 200 H HN 0.628 nan 8.280 nan 0.000 0.493 201 K N 3.353 123.576 120.400 -0.295 0.000 2.032 201 K HA -0.103 4.217 4.320 0.001 0.000 0.209 201 K C -0.950 175.476 176.600 -0.291 0.000 1.048 201 K CA 1.441 57.584 56.287 -0.241 0.000 0.927 201 K CB -0.669 31.720 32.500 -0.185 0.000 0.712 201 K HN 0.455 nan 8.250 nan 0.000 0.441 202 P HA -0.202 nan 4.420 nan 0.000 0.217 202 P C 1.109 178.323 177.300 -0.144 0.000 1.151 202 P CA 1.791 64.697 63.100 -0.324 0.000 0.849 202 P CB 0.030 31.474 31.700 -0.426 0.000 0.787 203 S N -3.198 112.449 115.700 -0.088 0.000 2.557 203 S HA 0.160 4.630 4.470 0.001 0.000 0.223 203 S C 0.706 175.332 174.600 0.042 0.000 0.969 203 S CA 0.030 58.284 58.200 0.091 0.000 0.927 203 S CB -1.117 62.248 63.200 0.276 0.000 0.806 203 S HN 0.060 nan 8.310 nan 0.000 0.489 204 N N 1.019 119.706 118.700 -0.021 0.000 2.727 204 N HA -0.151 4.589 4.740 0.001 0.000 0.249 204 N C -1.147 174.365 175.510 0.003 0.000 1.048 204 N CA 1.146 54.183 53.050 -0.022 0.000 0.714 204 N CB -1.644 36.832 38.487 -0.018 0.000 0.959 204 N HN 0.501 nan 8.380 nan 0.000 0.544 205 T N 1.305 115.877 114.554 0.030 0.000 2.767 205 T HA 0.372 4.723 4.350 0.001 0.000 0.284 205 T C -0.009 174.688 174.700 -0.005 0.000 0.973 205 T CA -0.424 61.692 62.100 0.028 0.000 0.996 205 T CB 1.375 70.282 68.868 0.065 0.000 0.927 205 T HN 0.100 nan 8.240 nan 0.000 0.456 206 K N 2.556 122.941 120.400 -0.026 0.000 2.413 206 K HA 0.658 4.979 4.320 0.001 0.000 0.257 206 K C -1.373 175.192 176.600 -0.057 0.000 0.946 206 K CA -0.706 55.553 56.287 -0.046 0.000 0.823 206 K CB 2.001 34.475 32.500 -0.043 0.000 1.109 206 K HN 0.309 nan 8.250 nan 0.000 0.427 207 V N 3.019 122.886 119.914 -0.079 0.000 2.525 207 V HA 0.239 4.360 4.120 0.001 0.000 0.299 207 V C -0.981 175.048 176.094 -0.110 0.000 1.034 207 V CA -1.024 61.222 62.300 -0.090 0.000 0.863 207 V CB 1.929 33.689 31.823 -0.106 0.000 0.999 207 V HN 0.705 nan 8.190 nan 0.000 0.423 208 D N 3.931 124.276 120.400 -0.093 0.000 2.280 208 D HA 0.441 5.082 4.640 0.001 0.000 0.236 208 D C -0.372 175.876 176.300 -0.088 0.000 1.082 208 D CA -0.535 53.405 54.000 -0.101 0.000 0.834 208 D CB 2.371 43.129 40.800 -0.071 0.000 1.100 208 D HN 0.299 nan 8.370 nan 0.000 0.486 209 K N 2.072 122.404 120.400 -0.112 0.000 2.394 209 K HA 0.184 4.505 4.320 0.001 0.000 0.260 209 K C -0.651 175.940 176.600 -0.015 0.000 0.967 209 K CA -0.721 55.527 56.287 -0.065 0.000 0.855 209 K CB 0.998 33.452 32.500 -0.077 0.000 1.101 209 K HN 0.117 nan 8.250 nan 0.000 0.433 210 K N 3.639 124.056 120.400 0.029 0.000 2.339 210 K HA 0.253 4.574 4.320 0.001 0.000 0.286 210 K C -0.916 175.760 176.600 0.127 0.000 1.050 210 K CA -0.504 55.833 56.287 0.083 0.000 0.956 210 K CB 0.661 33.198 32.500 0.062 0.000 0.990 210 K HN 0.350 nan 8.250 nan 0.000 0.475 211 V N 4.947 124.988 119.914 0.211 0.000 2.394 211 V HA 0.300 4.421 4.120 0.001 0.000 0.282 211 V C -0.438 175.777 176.094 0.201 0.000 1.031 211 V CA -0.523 61.910 62.300 0.222 0.000 0.881 211 V CB 1.333 33.349 31.823 0.322 0.000 0.982 211 V HN 0.873 nan 8.190 nan 0.000 0.451 212 E N 5.011 125.297 120.200 0.143 0.000 2.393 212 E HA 0.512 4.863 4.350 0.001 0.000 0.273 212 E C -2.830 173.823 176.600 0.088 0.000 0.918 212 E CA -2.094 54.378 56.400 0.120 0.000 0.773 212 E CB 2.338 32.096 29.700 0.095 0.000 1.275 212 E HN 0.407 nan 8.360 nan 0.000 0.451 213 P HA 0.101 nan 4.420 nan 0.000 0.274 213 P C -0.892 176.436 177.300 0.046 0.000 1.246 213 P CA -0.367 62.764 63.100 0.051 0.000 0.795 213 P CB 0.602 32.329 31.700 0.045 0.000 1.006 214 K N 0.618 121.040 120.400 0.037 0.000 2.123 214 K HA 0.554 4.875 4.320 0.001 0.000 0.248 214 K C 0.183 176.799 176.600 0.026 0.000 0.969 214 K CA -0.423 55.884 56.287 0.033 0.000 0.882 214 K CB 1.234 33.752 32.500 0.030 0.000 1.080 214 K HN 0.341 nan 8.250 nan 0.000 0.441 215 S N 0.000 115.715 115.700 0.024 0.000 2.498 215 S HA 0.000 4.471 4.470 0.001 0.000 0.327 215 S CA 0.000 58.212 58.200 0.020 0.000 1.107 215 S CB 0.000 63.212 63.200 0.020 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517