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 2o72_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPISSP ENEKGPFPKN LVQIKSNKDK EGKVFYSITG QGADTPPVGV DATA SEQUENCE FIIERETGWL KVTEPLDRER IATYTLFSHA VSSNGNAVED PMEILITVTD DATA SEQUENCE QNDNKPEFTQ EVFKGSVMEG ALPGTSVMEV TATDADDDVN TYNAAIAYTI DATA SEQUENCE LSQDPELPDK NMFTINRNTG VISVVTTGLD RESFPTYTLV VQAADLQGEG DATA SEQUENCE LSTTATAVIT VTD 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 0.000 176.188 176.300 -0.187 0.000 2.045 1 D CA 0.000 53.909 54.000 -0.151 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 2 W N 1.513 122.801 121.300 -0.020 0.000 2.253 2 W HA 0.445 5.104 4.660 -0.001 0.000 0.322 2 W C 0.716 177.213 176.519 -0.037 0.000 1.342 2 W CA -0.177 57.151 57.345 -0.028 0.000 1.218 2 W CB 0.618 30.060 29.460 -0.029 0.000 1.205 2 W HN 0.186 nan 8.180 nan 0.000 0.551 3 V N 1.651 121.675 119.914 0.182 0.000 3.182 3 V HA 0.565 4.684 4.120 -0.001 0.000 0.308 3 V C -0.536 175.589 176.094 0.051 0.000 1.240 3 V CA -1.570 60.771 62.300 0.068 0.000 1.063 3 V CB 1.654 33.480 31.823 0.006 0.000 1.076 3 V HN 0.259 nan 8.190 nan 0.000 0.446 4 I N 1.872 122.438 120.570 -0.007 0.000 2.428 4 I HA 0.483 4.653 4.170 -0.001 0.000 0.289 4 I C -2.039 174.064 176.117 -0.024 0.000 1.019 4 I CA -1.871 59.416 61.300 -0.022 0.000 1.351 4 I CB 0.499 38.464 38.000 -0.059 0.000 1.412 4 I HN 0.616 nan 8.210 nan 0.000 0.513 5 P HA 0.156 nan 4.420 nan 0.000 0.268 5 P C -2.462 174.820 177.300 -0.029 0.000 1.208 5 P CA -0.774 62.318 63.100 -0.013 0.000 0.777 5 P CB -0.502 31.197 31.700 -0.001 0.000 0.875 6 P HA 0.019 nan 4.420 nan 0.000 0.263 6 P C -0.418 176.870 177.300 -0.022 0.000 1.175 6 P CA 0.696 63.776 63.100 -0.034 0.000 0.761 6 P CB 0.125 31.811 31.700 -0.025 0.000 0.794 7 I N 1.631 122.185 120.570 -0.027 0.000 2.353 7 I HA 0.164 4.334 4.170 -0.001 0.000 0.293 7 I C 0.628 176.756 176.117 0.018 0.000 0.992 7 I CA 0.001 61.297 61.300 -0.006 0.000 1.268 7 I CB 1.064 39.053 38.000 -0.019 0.000 1.387 7 I HN 0.175 nan 8.210 nan 0.000 0.478 8 S N 3.689 119.409 115.700 0.033 0.000 2.508 8 S HA 0.544 5.014 4.470 -0.001 0.000 0.284 8 S C -0.344 174.299 174.600 0.073 0.000 1.192 8 S CA -0.469 57.761 58.200 0.050 0.000 1.070 8 S CB 1.355 64.578 63.200 0.039 0.000 1.004 8 S HN 0.633 nan 8.310 nan 0.000 0.493 9 S N 3.396 119.155 115.700 0.099 0.000 2.575 9 S HA 0.616 5.085 4.470 -0.001 0.000 0.278 9 S C -2.961 171.708 174.600 0.114 0.000 1.139 9 S CA -1.591 56.680 58.200 0.119 0.000 0.954 9 S CB 1.257 64.560 63.200 0.173 0.000 1.054 9 S HN 0.400 nan 8.310 nan 0.000 0.483 10 P HA 0.240 nan 4.420 nan 0.000 0.278 10 P C -0.529 176.830 177.300 0.099 0.000 1.238 10 P CA -0.385 62.765 63.100 0.083 0.000 0.794 10 P CB 0.344 32.081 31.700 0.063 0.000 0.955 11 E N 1.597 121.849 120.200 0.087 0.000 2.392 11 E HA 0.057 4.407 4.350 -0.001 0.000 0.256 11 E C -0.148 176.500 176.600 0.080 0.000 1.145 11 E CA -0.569 55.883 56.400 0.086 0.000 0.929 11 E CB -0.298 29.444 29.700 0.070 0.000 0.998 11 E HN 0.258 nan 8.360 nan 0.000 0.442 12 N N 0.073 118.821 118.700 0.081 0.000 2.741 12 N HA -0.178 4.562 4.740 -0.001 0.000 0.250 12 N C -1.074 174.501 175.510 0.108 0.000 1.115 12 N CA 1.197 54.295 53.050 0.080 0.000 0.724 12 N CB -1.441 37.079 38.487 0.056 0.000 1.090 12 N HN 0.662 nan 8.380 nan 0.000 0.558 13 E N 0.800 121.094 120.200 0.156 0.000 2.413 13 E HA 0.040 4.389 4.350 -0.001 0.000 0.263 13 E C 0.413 177.128 176.600 0.190 0.000 1.015 13 E CA 0.338 56.830 56.400 0.153 0.000 0.916 13 E CB 0.775 30.578 29.700 0.173 0.000 0.947 13 E HN 0.103 nan 8.360 nan 0.000 0.440 14 K N 1.124 121.551 120.400 0.046 0.000 2.098 14 K HA 0.257 4.576 4.320 -0.001 0.000 0.257 14 K C 0.476 176.951 176.600 -0.208 0.000 0.999 14 K CA -0.495 55.803 56.287 0.018 0.000 0.924 14 K CB 1.075 33.569 32.500 -0.010 0.000 1.028 14 K HN 0.549 nan 8.250 nan 0.000 0.466 15 G N 1.647 110.344 108.800 -0.171 0.000 2.525 15 G HA2 0.217 4.176 3.960 -0.001 0.000 0.276 15 G HA3 0.217 4.176 3.960 -0.001 0.000 0.276 15 G C -2.119 172.602 174.900 -0.299 0.000 1.388 15 G CA -0.766 44.075 45.100 -0.431 0.000 1.050 15 G HN 0.353 nan 8.290 nan 0.000 0.520 16 P HA 0.344 nan 4.420 nan 0.000 0.269 16 P C -1.017 176.042 177.300 -0.401 0.000 1.215 16 P CA -0.013 62.965 63.100 -0.203 0.000 0.780 16 P CB 0.463 32.098 31.700 -0.108 0.000 0.898 17 F N 1.192 121.120 119.950 -0.038 0.000 2.507 17 F HA 0.478 5.005 4.527 -0.000 0.000 0.327 17 F C -1.410 174.365 175.800 -0.042 0.000 1.068 17 F CA -1.683 56.291 58.000 -0.044 0.000 0.965 17 F CB 0.346 39.316 39.000 -0.050 0.000 1.192 17 F HN 0.263 nan 8.300 nan 0.000 0.476 18 P HA 0.393 nan 4.420 nan 0.000 0.278 18 P C -1.742 175.591 177.300 0.054 0.000 1.266 18 P CA -0.727 62.485 63.100 0.188 0.000 0.807 18 P CB 1.091 32.855 31.700 0.106 0.000 1.094 19 K N 1.146 121.597 120.400 0.085 0.000 2.378 19 K HA 0.365 4.684 4.320 -0.001 0.000 0.252 19 K C -0.381 176.238 176.600 0.031 0.000 0.931 19 K CA -0.837 55.440 56.287 -0.017 0.000 0.794 19 K CB 1.397 33.867 32.500 -0.050 0.000 1.181 19 K HN 0.289 nan 8.250 nan 0.000 0.425 20 N N 2.153 120.824 118.700 -0.048 0.000 2.492 20 N HA 0.071 4.810 4.740 -0.001 0.000 0.260 20 N C 0.489 176.092 175.510 0.155 0.000 1.215 20 N CA 0.172 53.234 53.050 0.020 0.000 0.923 20 N CB 0.796 39.097 38.487 -0.310 0.000 1.092 20 N HN 0.516 nan 8.380 nan 0.000 0.448 21 L N 0.924 122.306 121.223 0.266 0.000 2.515 21 L HA 0.358 4.698 4.340 -0.001 0.000 0.202 21 L C 0.249 177.251 176.870 0.219 0.000 1.056 21 L CA 0.207 55.172 54.840 0.209 0.000 0.847 21 L CB 0.472 42.632 42.059 0.168 0.000 1.131 21 L HN 0.267 nan 8.230 nan 0.000 0.484 22 V N -0.457 119.609 119.914 0.252 0.000 3.177 22 V HA 0.254 4.374 4.120 -0.001 0.000 0.287 22 V C -1.841 174.126 176.094 -0.212 0.000 1.465 22 V CA -0.550 61.781 62.300 0.051 0.000 1.020 22 V CB 2.349 34.149 31.823 -0.038 0.000 1.152 22 V HN 0.183 nan 8.190 nan 0.000 0.448 23 Q N 4.392 123.767 119.800 -0.708 0.000 2.307 23 Q HA 0.693 5.032 4.340 -0.001 0.000 0.262 23 Q C -0.728 174.909 176.000 -0.605 0.000 0.961 23 Q CA -0.620 54.553 55.803 -1.050 0.000 0.882 23 Q CB 1.762 29.388 28.738 -1.853 0.000 1.264 23 Q HN 0.806 nan 8.270 nan 0.000 0.446 24 I N -0.158 120.091 120.570 -0.534 0.000 2.947 24 I HA 0.731 4.901 4.170 -0.001 0.000 0.314 24 I C -1.160 174.618 176.117 -0.565 0.000 1.028 24 I CA -0.926 60.104 61.300 -0.451 0.000 1.077 24 I CB 2.017 39.800 38.000 -0.362 0.000 1.274 24 I HN 0.505 nan 8.210 nan 0.000 0.485 25 K N 1.917 122.088 120.400 -0.383 0.000 2.557 25 K HA 0.361 4.681 4.320 -0.001 0.000 0.261 25 K C -1.667 174.922 176.600 -0.018 0.000 0.932 25 K CA -0.466 55.684 56.287 -0.228 0.000 0.829 25 K CB 2.137 34.544 32.500 -0.155 0.000 1.358 25 K HN 0.833 nan 8.250 nan 0.000 0.430 26 S N 1.892 117.702 115.700 0.184 0.000 2.437 26 S HA 0.170 4.640 4.470 -0.001 0.000 0.305 26 S C 0.570 175.217 174.600 0.078 0.000 1.109 26 S CA -0.641 57.644 58.200 0.142 0.000 1.099 26 S CB 0.656 63.968 63.200 0.187 0.000 1.004 26 S HN 0.728 nan 8.310 nan 0.000 0.475 27 N N 4.845 123.565 118.700 0.034 0.000 2.521 27 N HA -0.013 4.727 4.740 -0.001 0.000 0.188 27 N C 0.742 176.257 175.510 0.008 0.000 1.146 27 N CA 0.276 53.333 53.050 0.011 0.000 0.893 27 N CB -0.071 38.413 38.487 -0.005 0.000 0.975 27 N HN 0.475 nan 8.380 nan 0.000 0.451 28 K N 0.798 121.206 120.400 0.013 0.000 2.515 28 K HA -0.094 4.226 4.320 -0.001 0.000 0.196 28 K C 0.562 177.147 176.600 -0.026 0.000 1.038 28 K CA 0.812 57.097 56.287 -0.004 0.000 0.967 28 K CB -0.179 32.319 32.500 -0.004 0.000 0.780 28 K HN 0.555 nan 8.250 nan 0.000 0.483 29 D N 1.205 121.593 120.400 -0.020 0.000 2.378 29 D HA -0.134 4.506 4.640 -0.001 0.000 0.227 29 D C 0.998 177.275 176.300 -0.039 0.000 1.012 29 D CA 0.641 54.614 54.000 -0.045 0.000 0.905 29 D CB 0.078 40.868 40.800 -0.016 0.000 0.895 29 D HN 0.102 nan 8.370 nan 0.000 0.532 30 K N 0.436 120.821 120.400 -0.026 0.000 2.444 30 K HA 0.098 4.418 4.320 -0.001 0.000 0.193 30 K C 1.245 177.830 176.600 -0.025 0.000 1.024 30 K CA 0.483 56.756 56.287 -0.023 0.000 1.077 30 K CB -0.263 32.227 32.500 -0.017 0.000 0.833 30 K HN 0.203 nan 8.250 nan 0.000 0.517 31 E N 0.265 120.447 120.200 -0.030 0.000 2.460 31 E HA 0.230 4.579 4.350 -0.001 0.000 0.200 31 E C 0.370 176.947 176.600 -0.038 0.000 1.011 31 E CA 0.175 56.558 56.400 -0.028 0.000 0.912 31 E CB 0.542 30.228 29.700 -0.023 0.000 0.953 31 E HN 0.407 nan 8.360 nan 0.000 0.494 32 G N 1.035 109.801 108.800 -0.057 0.000 2.341 32 G HA2 0.037 3.997 3.960 -0.001 0.000 0.293 32 G HA3 0.037 3.997 3.960 -0.001 0.000 0.293 32 G C -1.537 173.283 174.900 -0.132 0.000 1.298 32 G CA -1.120 43.934 45.100 -0.075 0.000 0.868 32 G HN -0.086 nan 8.290 nan 0.000 0.540 33 K N -0.545 119.747 120.400 -0.181 0.000 2.401 33 K HA 0.502 4.822 4.320 -0.001 0.000 0.278 33 K C -0.304 176.004 176.600 -0.486 0.000 1.018 33 K CA -0.026 56.051 56.287 -0.350 0.000 0.981 33 K CB 1.102 33.355 32.500 -0.412 0.000 0.933 33 K HN 0.344 nan 8.250 nan 0.000 0.477 34 V N 4.909 124.454 119.914 -0.614 0.000 2.588 34 V HA 0.410 4.529 4.120 -0.001 0.000 0.304 34 V C -1.016 174.532 176.094 -0.910 0.000 1.042 34 V CA -0.850 61.070 62.300 -0.633 0.000 0.877 34 V CB 1.170 32.709 31.823 -0.474 0.000 0.996 34 V HN 0.512 nan 8.190 nan 0.000 0.425 35 F N 3.538 123.242 119.950 -0.410 0.000 2.458 35 F HA 0.672 5.199 4.527 -0.000 0.000 0.336 35 F C -0.351 175.217 175.800 -0.386 0.000 1.114 35 F CA -0.905 56.899 58.000 -0.328 0.000 0.987 35 F CB 1.425 40.349 39.000 -0.127 0.000 1.130 35 F HN 0.342 nan 8.300 nan 0.000 0.458 36 Y N 0.989 121.427 120.300 0.231 0.000 2.361 36 Y HA 0.607 5.157 4.550 -0.001 0.000 0.332 36 Y C 0.298 176.296 175.900 0.163 0.000 1.101 36 Y CA -0.853 57.344 58.100 0.161 0.000 1.137 36 Y CB 1.864 40.389 38.460 0.108 0.000 1.207 36 Y HN 0.573 nan 8.280 nan 0.000 0.463 37 S N 2.900 118.797 115.700 0.329 0.000 2.618 37 S HA 0.906 5.375 4.470 -0.001 0.000 0.277 37 S C -1.099 173.677 174.600 0.293 0.000 1.138 37 S CA -0.951 57.391 58.200 0.237 0.000 0.844 37 S CB 1.773 65.049 63.200 0.127 0.000 1.127 37 S HN 0.634 nan 8.310 nan 0.000 0.474 38 I N -0.775 119.936 120.570 0.235 0.000 2.647 38 I HA 0.815 4.985 4.170 -0.001 0.000 0.295 38 I C -0.511 175.746 176.117 0.234 0.000 1.078 38 I CA -0.786 60.676 61.300 0.270 0.000 1.048 38 I CB 2.294 40.403 38.000 0.182 0.000 1.239 38 I HN 0.827 nan 8.210 nan 0.000 0.421 39 T N 1.142 115.884 114.554 0.312 0.000 2.930 39 T HA 0.983 5.333 4.350 -0.001 0.000 0.290 39 T C 0.099 174.960 174.700 0.267 0.000 1.052 39 T CA -0.418 61.833 62.100 0.253 0.000 1.017 39 T CB 1.625 70.663 68.868 0.283 0.000 1.137 39 T HN 1.919 nan 8.240 nan 0.000 0.511 40 G N 0.368 109.298 108.800 0.217 0.000 2.381 40 G HA2 0.094 4.054 3.960 -0.001 0.000 0.672 40 G HA3 0.094 4.054 3.960 -0.001 0.000 0.672 40 G C -1.274 173.745 174.900 0.198 0.000 1.324 40 G CA -1.168 44.067 45.100 0.224 0.000 0.975 40 G HN 0.922 nan 8.290 nan 0.000 0.593 41 Q N 0.078 120.000 119.800 0.203 0.000 2.289 41 Q HA 0.398 4.738 4.340 -0.001 0.000 0.273 41 Q C 1.412 177.621 176.000 0.349 0.000 1.029 41 Q CA 1.440 57.374 55.803 0.219 0.000 0.896 41 Q CB 0.894 29.735 28.738 0.172 0.000 1.182 41 Q HN 2.363 nan 8.270 nan 0.000 0.385 42 G N 1.323 110.316 108.800 0.321 0.000 2.234 42 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.235 42 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.235 42 G C 0.476 175.537 174.900 0.268 0.000 0.997 42 G CA 0.311 45.624 45.100 0.355 0.000 0.623 42 G HN 0.735 nan 8.290 nan 0.000 0.514 43 A N 0.639 123.596 122.820 0.228 0.000 2.417 43 A HA 0.546 4.865 4.320 -0.001 0.000 0.224 43 A C 1.697 179.355 177.584 0.124 0.000 2.273 43 A CA 1.549 53.695 52.037 0.181 0.000 1.018 43 A CB -0.180 18.929 19.000 0.182 0.000 1.400 43 A HN 0.680 nan 8.150 nan 0.000 0.580 44 D N -0.152 120.317 120.400 0.115 0.000 2.369 44 D HA 0.072 4.712 4.640 -0.001 0.000 0.211 44 D C 0.519 176.862 176.300 0.072 0.000 1.077 44 D CA 1.095 55.143 54.000 0.079 0.000 0.842 44 D CB -0.242 40.595 40.800 0.061 0.000 0.947 44 D HN 0.426 nan 8.370 nan 0.000 0.509 45 T N -3.010 111.600 114.554 0.092 0.000 2.924 45 T HA 0.581 4.931 4.350 -0.001 0.000 0.291 45 T C -3.084 171.672 174.700 0.092 0.000 1.045 45 T CA -2.238 59.911 62.100 0.080 0.000 1.015 45 T CB 1.991 70.905 68.868 0.077 0.000 1.103 45 T HN -0.345 nan 8.240 nan 0.000 0.496 46 P HA 0.173 nan 4.420 nan 0.000 0.262 46 P C -2.346 175.015 177.300 0.102 0.000 1.182 46 P CA -0.647 62.495 63.100 0.071 0.000 0.761 46 P CB -0.325 31.404 31.700 0.049 0.000 0.795 47 P HA 0.052 nan 4.420 nan 0.000 0.282 47 P C -0.489 176.857 177.300 0.076 0.000 1.274 47 P CA 0.106 63.256 63.100 0.083 0.000 0.770 47 P CB 0.465 32.216 31.700 0.086 0.000 0.867 48 V N 3.508 123.450 119.914 0.047 0.000 2.637 48 V HA 0.333 4.453 4.120 -0.001 0.000 0.296 48 V C 1.730 177.830 176.094 0.011 0.000 1.046 48 V CA 1.429 63.754 62.300 0.042 0.000 1.066 48 V CB 0.054 31.895 31.823 0.031 0.000 0.968 48 V HN 1.005 nan 8.190 nan 0.000 0.483 49 G N 3.506 112.317 108.800 0.018 0.000 2.159 49 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.256 49 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.256 49 G C 0.576 175.415 174.900 -0.101 0.000 0.977 49 G CA 0.314 45.404 45.100 -0.016 0.000 0.652 49 G HN 0.647 nan 8.290 nan 0.000 0.531 50 V N -0.836 118.976 119.914 -0.170 0.000 2.427 50 V HA 0.162 4.282 4.120 -0.001 0.000 0.248 50 V C 1.215 176.866 176.094 -0.737 0.000 1.051 50 V CA 1.808 63.831 62.300 -0.462 0.000 1.048 50 V CB -0.411 31.083 31.823 -0.548 0.000 0.666 50 V HN 0.343 nan 8.190 nan 0.000 0.456 51 F N -0.202 119.680 119.950 -0.113 0.000 2.495 51 F HA 0.712 5.239 4.527 -0.001 0.000 0.327 51 F C -0.074 175.718 175.800 -0.013 0.000 1.103 51 F CA -1.223 56.731 58.000 -0.077 0.000 0.949 51 F CB 1.399 40.332 39.000 -0.113 0.000 1.142 51 F HN -0.068 nan 8.300 nan 0.000 0.457 52 I N 0.807 121.489 120.570 0.186 0.000 2.934 52 I HA 0.717 4.887 4.170 -0.001 0.000 0.306 52 I C -1.602 174.615 176.117 0.168 0.000 1.110 52 I CA -1.015 60.372 61.300 0.146 0.000 1.019 52 I CB 2.711 40.769 38.000 0.097 0.000 1.227 52 I HN 0.606 nan 8.210 nan 0.000 0.434 53 I N 1.989 122.655 120.570 0.159 0.000 2.569 53 I HA 0.377 4.547 4.170 -0.001 0.000 0.296 53 I C -0.387 175.842 176.117 0.186 0.000 1.028 53 I CA -0.491 60.913 61.300 0.174 0.000 1.082 53 I CB 2.057 40.158 38.000 0.168 0.000 1.264 53 I HN 0.719 nan 8.210 nan 0.000 0.429 54 E N 6.175 126.504 120.200 0.215 0.000 2.257 54 E HA 0.083 4.433 4.350 -0.001 0.000 0.278 54 E C 0.658 177.418 176.600 0.267 0.000 1.049 54 E CA -0.168 56.366 56.400 0.224 0.000 0.876 54 E CB 1.102 30.957 29.700 0.259 0.000 1.035 54 E HN 0.476 nan 8.360 nan 0.000 0.419 55 R N 4.001 124.654 120.500 0.254 0.000 2.148 55 R HA -0.159 4.180 4.340 -0.001 0.000 0.227 55 R C 0.827 177.369 176.300 0.402 0.000 1.103 55 R CA 1.509 57.799 56.100 0.317 0.000 0.983 55 R CB 0.254 30.691 30.300 0.229 0.000 0.874 55 R HN 0.560 nan 8.270 nan 0.000 0.451 56 E N -0.406 119.997 120.200 0.339 0.000 2.201 56 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 56 E C 1.832 178.607 176.600 0.293 0.000 0.957 56 E CA 1.279 57.841 56.400 0.270 0.000 0.858 56 E CB 0.403 30.229 29.700 0.210 0.000 0.816 56 E HN 0.505 nan 8.360 nan 0.000 0.475 57 T N -2.432 112.282 114.554 0.266 0.000 3.014 57 T HA 0.111 4.460 4.350 -0.001 0.000 0.263 57 T C 1.669 176.377 174.700 0.012 0.000 1.078 57 T CA 0.884 63.100 62.100 0.193 0.000 1.135 57 T CB 0.273 69.329 68.868 0.314 0.000 0.895 57 T HN 0.275 nan 8.240 nan 0.000 0.480 58 G N 0.330 109.150 108.800 0.034 0.000 2.157 58 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.248 58 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.248 58 G C -0.159 174.587 174.900 -0.256 0.000 0.979 58 G CA -0.240 44.649 45.100 -0.352 0.000 0.650 58 G HN 0.614 nan 8.290 nan 0.000 0.529 59 W N 0.223 121.505 121.300 -0.031 0.000 2.529 59 W HA 0.584 5.244 4.660 -0.001 0.000 0.319 59 W C 0.703 177.231 176.519 0.016 0.000 1.362 59 W CA -0.757 56.581 57.345 -0.011 0.000 1.348 59 W CB 0.538 30.006 29.460 0.012 0.000 1.403 59 W HN 0.249 nan 8.180 nan 0.000 0.519 60 L N 5.976 127.347 121.223 0.246 0.000 2.319 60 L HA 0.354 4.694 4.340 -0.001 0.000 0.280 60 L C -0.413 176.616 176.870 0.265 0.000 1.099 60 L CA -0.001 54.957 54.840 0.196 0.000 0.828 60 L CB 0.111 42.225 42.059 0.091 0.000 1.150 60 L HN 0.308 nan 8.230 nan 0.000 0.442 61 K N 3.906 124.451 120.400 0.242 0.000 2.435 61 K HA 0.567 4.886 4.320 -0.001 0.000 0.251 61 K C -1.622 175.118 176.600 0.232 0.000 0.954 61 K CA -0.992 55.426 56.287 0.217 0.000 0.820 61 K CB 2.670 35.262 32.500 0.152 0.000 1.292 61 K HN 0.418 nan 8.250 nan 0.000 0.436 62 V N 1.968 121.996 119.914 0.190 0.000 2.481 62 V HA 0.210 4.330 4.120 -0.001 0.000 0.286 62 V C 0.760 176.860 176.094 0.011 0.000 1.042 62 V CA 0.160 62.453 62.300 -0.012 0.000 0.928 62 V CB 1.357 33.188 31.823 0.013 0.000 0.986 62 V HN 1.017 nan 8.190 nan 0.000 0.462 63 T N 2.153 116.579 114.554 -0.213 0.000 3.023 63 T HA 0.353 4.703 4.350 -0.001 0.000 0.253 63 T C 0.194 174.582 174.700 -0.520 0.000 1.038 63 T CA 0.502 62.498 62.100 -0.174 0.000 0.962 63 T CB -0.225 68.549 68.868 -0.157 0.000 1.018 63 T HN 0.914 nan 8.240 nan 0.000 0.521 64 E N -0.124 119.525 120.200 -0.918 0.000 2.429 64 E HA 0.506 4.855 4.350 -0.001 0.000 0.280 64 E C -3.429 172.531 176.600 -1.067 0.000 1.068 64 E CA -2.532 53.103 56.400 -1.274 0.000 0.837 64 E CB 0.270 29.608 29.700 -0.603 0.000 1.357 64 E HN -0.085 nan 8.360 nan 0.000 0.455 65 P HA 0.110 nan 4.420 nan 0.000 0.269 65 P C -0.676 176.541 177.300 -0.138 0.000 1.209 65 P CA 0.045 63.023 63.100 -0.202 0.000 0.776 65 P CB 0.411 32.081 31.700 -0.051 0.000 0.876 66 L N 1.596 122.808 121.223 -0.018 0.000 2.365 66 L HA 0.616 4.955 4.340 -0.001 0.000 0.267 66 L C 0.210 177.117 176.870 0.062 0.000 1.033 66 L CA -0.482 54.386 54.840 0.046 0.000 0.802 66 L CB 0.972 43.112 42.059 0.135 0.000 1.267 66 L HN 0.273 nan 8.230 nan 0.000 0.457 67 D N -0.319 120.130 120.400 0.082 0.000 2.386 67 D HA 0.177 4.817 4.640 -0.001 0.000 0.247 67 D C 0.467 176.801 176.300 0.057 0.000 1.336 67 D CA -0.489 53.544 54.000 0.055 0.000 0.976 67 D CB 1.324 42.144 40.800 0.034 0.000 1.257 67 D HN 0.407 nan 8.370 nan 0.000 0.570 68 R N 2.161 122.692 120.500 0.052 0.000 2.127 68 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 68 R C 0.554 176.860 176.300 0.010 0.000 1.134 68 R CA 1.439 57.561 56.100 0.037 0.000 0.975 68 R CB 0.362 30.683 30.300 0.035 0.000 0.865 68 R HN 0.319 nan 8.270 nan 0.000 0.447 69 E N -0.667 119.540 120.200 0.011 0.000 2.482 69 E HA -0.065 4.284 4.350 -0.001 0.000 0.196 69 E C 1.632 178.229 176.600 -0.004 0.000 1.047 69 E CA 0.524 56.925 56.400 0.001 0.000 0.869 69 E CB 0.134 29.836 29.700 0.004 0.000 0.836 69 E HN 0.248 nan 8.360 nan 0.000 0.520 70 R N -0.299 120.200 120.500 -0.002 0.000 2.102 70 R HA 0.303 4.643 4.340 -0.001 0.000 0.208 70 R C -0.098 176.179 176.300 -0.037 0.000 1.131 70 R CA 0.478 56.573 56.100 -0.009 0.000 1.054 70 R CB 0.639 30.943 30.300 0.007 0.000 0.954 70 R HN 0.023 nan 8.270 nan 0.000 0.465 71 I N 0.346 120.884 120.570 -0.053 0.000 2.468 71 I HA 0.282 4.451 4.170 -0.001 0.000 0.285 71 I C -0.023 176.007 176.117 -0.146 0.000 1.039 71 I CA -0.504 60.695 61.300 -0.168 0.000 1.074 71 I CB 2.214 40.004 38.000 -0.351 0.000 1.228 71 I HN 0.167 nan 8.210 nan 0.000 0.436 72 A N 3.749 126.490 122.820 -0.132 0.000 2.147 72 A HA 0.344 4.663 4.320 -0.001 0.000 0.211 72 A C 0.692 178.243 177.584 -0.056 0.000 1.160 72 A CA 0.732 52.736 52.037 -0.056 0.000 0.781 72 A CB 0.233 19.210 19.000 -0.037 0.000 0.842 72 A HN 0.632 nan 8.150 nan 0.000 0.475 73 T N -1.021 113.428 114.554 -0.175 0.000 3.041 73 T HA 0.547 4.897 4.350 -0.001 0.000 0.321 73 T C -1.705 172.836 174.700 -0.266 0.000 1.184 73 T CA -0.286 61.747 62.100 -0.111 0.000 1.050 73 T CB 1.096 69.929 68.868 -0.058 0.000 1.159 73 T HN 0.131 nan 8.240 nan 0.000 0.469 74 Y N 0.709 121.000 120.300 -0.014 0.000 2.429 74 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 74 Y C 0.611 176.448 175.900 -0.104 0.000 1.004 74 Y CA -0.891 57.186 58.100 -0.038 0.000 1.075 74 Y CB 2.044 40.459 38.460 -0.075 0.000 1.214 74 Y HN 0.475 nan 8.280 nan 0.000 0.455 75 T N 5.058 119.658 114.554 0.076 0.000 2.809 75 T HA 0.596 4.945 4.350 -0.001 0.000 0.296 75 T C -0.420 174.266 174.700 -0.024 0.000 1.015 75 T CA -0.608 61.470 62.100 -0.036 0.000 0.954 75 T CB 0.040 68.900 68.868 -0.013 0.000 0.950 75 T HN 0.355 nan 8.240 nan 0.000 0.450 76 L N 2.339 123.462 121.223 -0.166 0.000 2.304 76 L HA 0.755 5.094 4.340 -0.001 0.000 0.268 76 L C -0.943 175.747 176.870 -0.299 0.000 1.010 76 L CA -1.206 53.584 54.840 -0.085 0.000 0.813 76 L CB 1.368 43.364 42.059 -0.105 0.000 1.315 76 L HN 0.492 nan 8.230 nan 0.000 0.445 77 F N -0.264 119.699 119.950 0.021 0.000 2.539 77 F HA 0.344 4.871 4.527 -0.001 0.000 0.318 77 F C 0.217 175.997 175.800 -0.033 0.000 1.135 77 F CA -0.596 57.378 58.000 -0.042 0.000 0.915 77 F CB 2.276 41.239 39.000 -0.061 0.000 1.176 77 F HN 0.391 nan 8.300 nan 0.000 0.440 78 S N 2.777 118.500 115.700 0.039 0.000 2.585 78 S HA 0.593 5.062 4.470 -0.001 0.000 0.277 78 S C -0.910 173.655 174.600 -0.059 0.000 1.241 78 S CA -0.608 57.641 58.200 0.081 0.000 1.041 78 S CB 1.006 64.236 63.200 0.049 0.000 0.987 78 S HN 0.650 nan 8.310 nan 0.000 0.512 79 H N 0.110 119.290 119.070 0.183 0.000 2.747 79 H HA 0.713 5.268 4.556 -0.001 0.000 0.371 79 H C -0.826 174.616 175.328 0.190 0.000 1.161 79 H CA -0.866 55.279 56.048 0.160 0.000 1.167 79 H CB 2.182 32.018 29.762 0.124 0.000 1.732 79 H HN 0.924 nan 8.280 nan 0.000 0.544 80 A N 2.410 125.370 122.820 0.234 0.000 2.385 80 A HA 0.523 4.843 4.320 -0.001 0.000 0.290 80 A C -1.075 176.536 177.584 0.045 0.000 1.094 80 A CA -0.529 51.567 52.037 0.098 0.000 0.729 80 A CB 0.906 19.982 19.000 0.127 0.000 1.194 80 A HN 0.322 nan 8.150 nan 0.000 0.442 81 V N 1.827 121.745 119.914 0.006 0.000 2.540 81 V HA 0.545 4.665 4.120 -0.001 0.000 0.302 81 V C 0.848 176.951 176.094 0.015 0.000 1.035 81 V CA -0.573 61.754 62.300 0.046 0.000 0.873 81 V CB 1.792 33.673 31.823 0.095 0.000 0.992 81 V HN 1.007 nan 8.190 nan 0.000 0.428 82 S N 2.904 118.608 115.700 0.006 0.000 2.573 82 S HA 0.042 4.511 4.470 -0.001 0.000 0.277 82 S C 1.721 176.371 174.600 0.082 0.000 1.346 82 S CA 0.252 58.439 58.200 -0.021 0.000 1.034 82 S CB 0.967 64.160 63.200 -0.012 0.000 0.879 82 S HN 1.228 nan 8.310 nan 0.000 0.528 83 S N 3.386 119.108 115.700 0.036 0.000 2.440 83 S HA -0.138 4.332 4.470 -0.001 0.000 0.240 83 S C 1.275 175.963 174.600 0.148 0.000 1.014 83 S CA 1.288 59.623 58.200 0.225 0.000 0.980 83 S CB -0.519 62.754 63.200 0.121 0.000 0.775 83 S HN 0.782 nan 8.310 nan 0.000 0.499 84 N N 1.182 119.925 118.700 0.072 0.000 2.412 84 N HA 0.197 4.937 4.740 -0.001 0.000 0.184 84 N C 1.345 176.882 175.510 0.045 0.000 1.101 84 N CA 0.909 53.989 53.050 0.049 0.000 0.881 84 N CB 0.497 38.999 38.487 0.026 0.000 0.969 84 N HN 0.720 nan 8.380 nan 0.000 0.459 85 G N 0.606 109.440 108.800 0.057 0.000 2.255 85 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.196 85 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.196 85 G C -0.165 174.757 174.900 0.038 0.000 0.998 85 G CA -0.293 44.834 45.100 0.046 0.000 0.656 85 G HN 0.450 nan 8.290 nan 0.000 0.490 86 N N 1.236 119.956 118.700 0.033 0.000 2.518 86 N HA 0.579 5.319 4.740 -0.001 0.000 0.283 86 N C 0.295 175.825 175.510 0.034 0.000 1.119 86 N CA 0.277 53.344 53.050 0.028 0.000 0.983 86 N CB 1.786 40.285 38.487 0.020 0.000 1.139 86 N HN 0.793 nan 8.380 nan 0.000 0.465 87 A N 1.383 124.228 122.820 0.042 0.000 2.524 87 A HA 0.229 4.549 4.320 -0.001 0.000 0.250 87 A C 1.291 178.900 177.584 0.041 0.000 1.078 87 A CA -0.451 51.620 52.037 0.056 0.000 0.761 87 A CB -0.071 18.972 19.000 0.073 0.000 1.012 87 A HN 0.825 nan 8.150 nan 0.000 0.500 88 V N -1.157 118.779 119.914 0.037 0.000 3.528 88 V HA 0.370 4.490 4.120 -0.001 0.000 0.294 88 V C 0.083 176.199 176.094 0.037 0.000 1.404 88 V CA 0.165 62.480 62.300 0.025 0.000 1.065 88 V CB -0.432 31.392 31.823 0.003 0.000 0.904 88 V HN 0.665 nan 8.190 nan 0.000 0.435 89 E N 0.554 120.786 120.200 0.053 0.000 2.383 89 E HA 0.440 4.790 4.350 -0.001 0.000 0.275 89 E C -1.595 175.034 176.600 0.049 0.000 0.918 89 E CA -0.581 55.852 56.400 0.054 0.000 0.764 89 E CB 1.997 31.739 29.700 0.071 0.000 1.252 89 E HN 0.238 nan 8.360 nan 0.000 0.449 90 D N 2.156 122.579 120.400 0.038 0.000 2.382 90 D HA 0.245 4.885 4.640 -0.001 0.000 0.245 90 D C -2.090 174.218 176.300 0.014 0.000 1.120 90 D CA -1.148 52.868 54.000 0.026 0.000 0.890 90 D CB 0.290 41.104 40.800 0.024 0.000 1.201 90 D HN -0.028 nan 8.370 nan 0.000 0.433 91 P HA 0.078 nan 4.420 nan 0.000 0.268 91 P C -0.341 177.012 177.300 0.089 0.000 1.205 91 P CA -0.107 62.931 63.100 -0.103 0.000 0.771 91 P CB 0.519 32.018 31.700 -0.335 0.000 0.858 92 M N 1.941 121.577 119.600 0.060 0.000 2.205 92 M HA 0.210 4.690 4.480 -0.001 0.000 0.344 92 M C 0.099 176.332 176.300 -0.113 0.000 1.085 92 M CA -0.563 54.754 55.300 0.028 0.000 1.001 92 M CB 0.932 33.521 32.600 -0.017 0.000 1.626 92 M HN 0.288 nan 8.290 nan 0.000 0.442 93 E N 5.194 125.231 120.200 -0.272 0.000 2.344 93 E HA 0.271 4.621 4.350 -0.001 0.000 0.270 93 E C -1.499 174.836 176.600 -0.442 0.000 1.021 93 E CA -0.045 55.880 56.400 -0.791 0.000 0.887 93 E CB 0.682 30.002 29.700 -0.633 0.000 0.997 93 E HN 0.696 nan 8.360 nan 0.000 0.429 94 I N 5.562 125.853 120.570 -0.466 0.000 2.447 94 I HA 0.220 4.389 4.170 -0.001 0.000 0.287 94 I C -0.796 175.166 176.117 -0.259 0.000 1.023 94 I CA -0.924 60.208 61.300 -0.281 0.000 1.083 94 I CB 1.336 39.197 38.000 -0.232 0.000 1.245 94 I HN 0.332 nan 8.210 nan 0.000 0.434 95 L N 7.152 128.266 121.223 -0.182 0.000 2.307 95 L HA 0.594 4.934 4.340 -0.001 0.000 0.284 95 L C -0.269 176.540 176.870 -0.102 0.000 1.023 95 L CA -0.469 54.294 54.840 -0.128 0.000 0.810 95 L CB 1.514 43.518 42.059 -0.092 0.000 1.231 95 L HN 0.502 nan 8.230 nan 0.000 0.423 96 I N 2.120 122.648 120.570 -0.070 0.000 2.418 96 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 96 I C -0.017 176.153 176.117 0.089 0.000 1.008 96 I CA -0.197 61.086 61.300 -0.030 0.000 1.104 96 I CB 2.196 40.090 38.000 -0.177 0.000 1.264 96 I HN 0.490 nan 8.210 nan 0.000 0.438 97 T N 5.563 120.162 114.554 0.075 0.000 2.771 97 T HA 0.385 4.734 4.350 -0.001 0.000 0.281 97 T C -0.044 174.726 174.700 0.118 0.000 0.982 97 T CA -0.468 61.680 62.100 0.080 0.000 0.978 97 T CB 1.490 70.380 68.868 0.038 0.000 0.930 97 T HN 0.169 nan 8.240 nan 0.000 0.447 98 V N 4.941 124.938 119.914 0.139 0.000 2.432 98 V HA 0.354 4.473 4.120 -0.001 0.000 0.271 98 V C 1.060 177.203 176.094 0.083 0.000 1.046 98 V CA -0.750 61.636 62.300 0.144 0.000 0.945 98 V CB 0.591 32.518 31.823 0.174 0.000 0.992 98 V HN 1.068 nan 8.190 nan 0.000 0.471 99 T N 0.681 115.279 114.554 0.074 0.000 2.928 99 T HA 0.437 4.786 4.350 -0.001 0.000 0.284 99 T C -0.385 174.341 174.700 0.043 0.000 1.008 99 T CA -0.784 61.344 62.100 0.048 0.000 1.057 99 T CB 1.599 70.492 68.868 0.041 0.000 1.018 99 T HN 0.593 nan 8.240 nan 0.000 0.493 100 D N 0.801 121.217 120.400 0.027 0.000 2.341 100 D HA 0.254 4.894 4.640 -0.001 0.000 0.245 100 D C -0.227 176.088 176.300 0.025 0.000 1.106 100 D CA -0.028 53.985 54.000 0.023 0.000 0.905 100 D CB 0.670 41.475 40.800 0.009 0.000 1.202 100 D HN 0.388 nan 8.370 nan 0.000 0.426 101 Q N 1.621 121.437 119.800 0.026 0.000 2.399 101 Q HA 0.262 4.601 4.340 -0.001 0.000 0.276 101 Q C -0.766 175.246 176.000 0.020 0.000 1.098 101 Q CA -0.898 54.920 55.803 0.025 0.000 0.827 101 Q CB 1.468 30.223 28.738 0.029 0.000 1.386 101 Q HN 0.387 nan 8.270 nan 0.000 0.443 102 N N 2.401 121.113 118.700 0.019 0.000 2.671 102 N HA -0.024 4.716 4.740 -0.001 0.000 0.274 102 N C -0.611 174.907 175.510 0.013 0.000 1.188 102 N CA 0.182 53.241 53.050 0.015 0.000 1.065 102 N CB 0.102 38.599 38.487 0.017 0.000 1.415 102 N HN 0.430 nan 8.380 nan 0.000 0.511 103 D N 0.103 120.511 120.400 0.012 0.000 2.513 103 D HA 0.084 4.723 4.640 -0.001 0.000 0.222 103 D C -0.716 175.589 176.300 0.009 0.000 1.210 103 D CA -0.186 53.821 54.000 0.013 0.000 0.825 103 D CB -0.276 40.535 40.800 0.017 0.000 1.037 103 D HN 0.162 nan 8.370 nan 0.000 0.506 104 N N 1.111 119.814 118.700 0.004 0.000 2.346 104 N HA 0.186 4.926 4.740 -0.001 0.000 0.289 104 N C -0.596 174.910 175.510 -0.007 0.000 1.027 104 N CA -0.494 52.556 53.050 0.001 0.000 0.864 104 N CB 2.494 40.980 38.487 -0.001 0.000 1.370 104 N HN -0.008 nan 8.380 nan 0.000 0.481 105 K N 1.720 122.117 120.400 -0.004 0.000 2.258 105 K HA 0.266 4.586 4.320 -0.001 0.000 0.264 105 K C -2.274 174.308 176.600 -0.030 0.000 1.007 105 K CA -1.181 55.099 56.287 -0.012 0.000 0.941 105 K CB 0.200 32.703 32.500 0.004 0.000 0.966 105 K HN 0.225 nan 8.250 nan 0.000 0.480 106 P HA -0.001 nan 4.420 nan 0.000 0.270 106 P C -0.979 176.270 177.300 -0.084 0.000 1.223 106 P CA 0.219 63.253 63.100 -0.110 0.000 0.785 106 P CB 0.574 32.153 31.700 -0.202 0.000 0.923 107 E N 1.433 121.584 120.200 -0.083 0.000 2.241 107 E HA 0.294 4.644 4.350 -0.001 0.000 0.263 107 E C -0.603 176.006 176.600 0.015 0.000 0.882 107 E CA -0.653 55.750 56.400 0.005 0.000 0.769 107 E CB 0.935 30.662 29.700 0.044 0.000 1.185 107 E HN 0.278 nan 8.360 nan 0.000 0.415 108 F N 1.393 121.428 119.950 0.143 0.000 2.563 108 F HA -0.072 4.455 4.527 -0.001 0.000 0.363 108 F C 2.328 178.241 175.800 0.189 0.000 1.123 108 F CA 0.651 58.794 58.000 0.238 0.000 1.307 108 F CB 0.643 39.839 39.000 0.326 0.000 1.115 108 F HN 0.427 nan 8.300 nan 0.000 0.592 109 T N -0.919 113.900 114.554 0.441 0.000 2.929 109 T HA -0.079 4.271 4.350 -0.001 0.000 0.271 109 T C 0.208 174.962 174.700 0.090 0.000 1.085 109 T CA 1.106 63.349 62.100 0.238 0.000 1.125 109 T CB -0.388 68.632 68.868 0.254 0.000 0.874 109 T HN 0.703 nan 8.240 nan 0.000 0.494 110 Q N -1.063 118.730 119.800 -0.012 0.000 2.630 110 Q HA 0.449 4.789 4.340 -0.001 0.000 0.295 110 Q C -0.325 175.522 176.000 -0.256 0.000 0.944 110 Q CA -0.970 54.696 55.803 -0.228 0.000 0.766 110 Q CB 1.080 29.561 28.738 -0.429 0.000 1.471 110 Q HN 0.132 nan 8.270 nan 0.000 0.416 111 E N -0.145 119.935 120.200 -0.200 0.000 2.170 111 E HA 0.090 4.440 4.350 -0.001 0.000 0.191 111 E C -0.101 176.394 176.600 -0.176 0.000 0.981 111 E CA 0.767 57.094 56.400 -0.122 0.000 0.830 111 E CB 0.713 30.372 29.700 -0.068 0.000 0.775 111 E HN 0.311 nan 8.360 nan 0.000 0.470 112 V N 1.558 121.307 119.914 -0.275 0.000 2.525 112 V HA 0.291 4.411 4.120 -0.001 0.000 0.299 112 V C -1.000 174.897 176.094 -0.329 0.000 1.034 112 V CA -0.712 61.471 62.300 -0.196 0.000 0.863 112 V CB 1.063 32.819 31.823 -0.112 0.000 0.999 112 V HN -0.004 nan 8.190 nan 0.000 0.423 113 F N 3.138 123.034 119.950 -0.089 0.000 2.450 113 F HA 0.669 5.196 4.527 0.000 0.000 0.332 113 F C 0.505 176.261 175.800 -0.072 0.000 1.093 113 F CA -0.655 57.303 58.000 -0.071 0.000 1.003 113 F CB 1.716 40.669 39.000 -0.080 0.000 1.151 113 F HN 0.255 nan 8.300 nan 0.000 0.474 114 K N 1.246 121.715 120.400 0.115 0.000 2.340 114 K HA 0.877 5.197 4.320 -0.001 0.000 0.244 114 K C -0.373 176.249 176.600 0.036 0.000 0.973 114 K CA -1.136 55.179 56.287 0.046 0.000 0.828 114 K CB 2.606 35.116 32.500 0.017 0.000 1.226 114 K HN 0.857 nan 8.250 nan 0.000 0.437 115 G N -0.125 108.677 108.800 0.004 0.000 2.660 115 G HA2 0.501 4.461 3.960 -0.001 0.000 0.290 115 G HA3 0.501 4.461 3.960 -0.001 0.000 0.290 115 G C -1.462 173.437 174.900 -0.001 0.000 1.432 115 G CA -0.585 44.509 45.100 -0.010 0.000 0.807 115 G HN 0.546 nan 8.290 nan 0.000 0.485 116 S N -1.994 113.712 115.700 0.009 0.000 2.588 116 S HA 0.845 5.315 4.470 -0.001 0.000 0.275 116 S C -1.483 173.148 174.600 0.051 0.000 1.130 116 S CA -0.816 57.406 58.200 0.036 0.000 0.855 116 S CB 1.996 65.218 63.200 0.037 0.000 1.116 116 S HN 1.905 nan 8.310 nan 0.000 0.472 117 V N 2.772 122.740 119.914 0.089 0.000 2.932 117 V HA 0.524 4.643 4.120 -0.001 0.000 0.307 117 V C -1.223 174.935 176.094 0.107 0.000 1.147 117 V CA -0.986 61.380 62.300 0.110 0.000 0.951 117 V CB 2.151 34.086 31.823 0.186 0.000 1.031 117 V HN 1.093 nan 8.190 nan 0.000 0.426 118 M N 4.375 124.023 119.600 0.081 0.000 2.217 118 M HA 0.294 4.774 4.480 -0.001 0.000 0.354 118 M C 1.444 177.787 176.300 0.072 0.000 1.225 118 M CA 0.067 55.407 55.300 0.066 0.000 1.137 118 M CB 1.188 33.815 32.600 0.046 0.000 1.576 118 M HN 0.891 nan 8.290 nan 0.000 0.461 119 E N 1.924 122.166 120.200 0.069 0.000 2.160 119 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 119 E C 1.328 177.955 176.600 0.045 0.000 0.991 119 E CA 1.446 57.887 56.400 0.069 0.000 0.810 119 E CB -0.253 29.487 29.700 0.067 0.000 0.742 119 E HN 0.991 nan 8.360 nan 0.000 0.466 120 G N 0.934 109.755 108.800 0.035 0.000 3.026 120 G HA2 0.263 4.223 3.960 -0.001 0.000 0.208 120 G HA3 0.263 4.223 3.960 -0.001 0.000 0.208 120 G C 0.483 175.393 174.900 0.018 0.000 1.169 120 G CA 0.034 45.148 45.100 0.022 0.000 0.788 120 G HN 0.444 nan 8.290 nan 0.000 0.533 121 A N 0.630 123.465 122.820 0.025 0.000 2.566 121 A HA 0.349 4.669 4.320 -0.001 0.000 0.245 121 A C 0.690 178.278 177.584 0.006 0.000 1.056 121 A CA -0.109 51.941 52.037 0.023 0.000 0.757 121 A CB 0.066 19.091 19.000 0.042 0.000 0.979 121 A HN 0.344 nan 8.150 nan 0.000 0.508 122 L N 3.993 125.219 121.223 0.005 0.000 2.514 122 L HA 0.084 4.424 4.340 -0.001 0.000 0.280 122 L C -1.830 175.035 176.870 -0.010 0.000 1.223 122 L CA -1.295 53.543 54.840 -0.003 0.000 0.864 122 L CB 0.136 42.195 42.059 0.000 0.000 1.118 122 L HN 0.478 nan 8.230 nan 0.000 0.494 123 P HA -0.007 nan 4.420 nan 0.000 0.262 123 P C 0.669 177.961 177.300 -0.014 0.000 1.182 123 P CA 0.915 63.996 63.100 -0.030 0.000 0.761 123 P CB 0.625 32.303 31.700 -0.035 0.000 0.795 124 G N 1.483 110.279 108.800 -0.008 0.000 2.195 124 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.224 124 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.224 124 G C 0.242 175.150 174.900 0.014 0.000 0.990 124 G CA -0.180 44.922 45.100 0.003 0.000 0.639 124 G HN 0.573 nan 8.290 nan 0.000 0.514 125 T N 2.509 117.075 114.554 0.020 0.000 2.834 125 T HA 0.482 4.831 4.350 -0.001 0.000 0.298 125 T C 0.720 175.447 174.700 0.044 0.000 0.966 125 T CA 0.632 62.751 62.100 0.030 0.000 1.141 125 T CB 1.295 70.185 68.868 0.036 0.000 0.905 125 T HN 0.303 nan 8.240 nan 0.000 0.535 126 S N 2.508 118.225 115.700 0.028 0.000 2.531 126 S HA 0.160 4.630 4.470 -0.001 0.000 0.279 126 S C 1.254 175.868 174.600 0.022 0.000 1.305 126 S CA -0.789 57.422 58.200 0.019 0.000 1.058 126 S CB 0.909 64.110 63.200 0.002 0.000 0.899 126 S HN 0.539 nan 8.310 nan 0.000 0.493 127 V N 3.392 123.312 119.914 0.010 0.000 2.721 127 V HA 0.317 4.437 4.120 -0.001 0.000 0.236 127 V C 0.425 176.495 176.094 -0.039 0.000 1.116 127 V CA 0.770 63.067 62.300 -0.004 0.000 1.148 127 V CB -0.234 31.573 31.823 -0.027 0.000 0.886 127 V HN 0.911 nan 8.190 nan 0.000 0.490 128 M N -1.110 118.445 119.600 -0.075 0.000 3.008 128 M HA 0.666 5.146 4.480 -0.001 0.000 0.271 128 M C -1.444 174.779 176.300 -0.129 0.000 1.265 128 M CA -0.633 54.616 55.300 -0.085 0.000 0.817 128 M CB 2.703 35.248 32.600 -0.092 0.000 1.638 128 M HN -0.007 nan 8.290 nan 0.000 0.479 129 E N 1.336 121.442 120.200 -0.156 0.000 2.292 129 E HA 0.647 4.996 4.350 -0.001 0.000 0.272 129 E C -1.768 174.570 176.600 -0.436 0.000 0.881 129 E CA -0.970 55.284 56.400 -0.243 0.000 0.754 129 E CB 2.958 32.558 29.700 -0.165 0.000 1.201 129 E HN 0.733 nan 8.360 nan 0.000 0.425 130 V N 0.685 120.222 119.914 -0.628 0.000 2.769 130 V HA 0.814 4.934 4.120 -0.001 0.000 0.312 130 V C -0.558 175.159 176.094 -0.630 0.000 1.058 130 V CA -0.290 61.366 62.300 -1.073 0.000 0.952 130 V CB 1.805 33.094 31.823 -0.889 0.000 1.019 130 V HN 0.654 nan 8.190 nan 0.000 0.445 131 T N 2.874 117.231 114.554 -0.328 0.000 2.921 131 T HA 0.841 5.190 4.350 -0.001 0.000 0.297 131 T C -0.291 174.550 174.700 0.235 0.000 1.013 131 T CA 0.037 62.158 62.100 0.034 0.000 0.990 131 T CB 1.507 70.432 68.868 0.095 0.000 1.023 131 T HN 1.427 nan 8.240 nan 0.000 0.447 132 A N 2.243 125.126 122.820 0.106 0.000 2.384 132 A HA 0.970 5.290 4.320 -0.001 0.000 0.312 132 A C 0.179 177.737 177.584 -0.043 0.000 1.113 132 A CA -0.850 51.097 52.037 -0.150 0.000 0.779 132 A CB 1.337 19.946 19.000 -0.651 0.000 1.307 132 A HN 0.876 nan 8.150 nan 0.000 0.436 133 T N -1.407 113.116 114.554 -0.051 0.000 2.942 133 T HA 0.721 5.070 4.350 -0.001 0.000 0.289 133 T C -1.283 173.381 174.700 -0.059 0.000 1.044 133 T CA -0.624 61.457 62.100 -0.032 0.000 1.023 133 T CB 1.972 70.844 68.868 0.006 0.000 1.123 133 T HN 0.542 nan 8.240 nan 0.000 0.512 134 D N -0.100 120.273 120.400 -0.045 0.000 2.788 134 D HA 0.458 5.097 4.640 -0.001 0.000 0.247 134 D C 0.590 176.877 176.300 -0.023 0.000 1.236 134 D CA -0.665 53.309 54.000 -0.042 0.000 0.898 134 D CB 2.137 42.904 40.800 -0.055 0.000 1.401 134 D HN 0.698 nan 8.370 nan 0.000 0.549 135 A N 3.669 126.480 122.820 -0.015 0.000 2.209 135 A HA 0.007 4.327 4.320 -0.001 0.000 0.212 135 A C 0.790 178.369 177.584 -0.008 0.000 1.158 135 A CA 0.549 52.581 52.037 -0.008 0.000 0.742 135 A CB 0.031 19.029 19.000 -0.003 0.000 0.790 135 A HN 0.523 nan 8.150 nan 0.000 0.472 136 D N 0.131 120.524 120.400 -0.010 0.000 2.414 136 D HA 0.126 4.766 4.640 -0.001 0.000 0.259 136 D C -0.467 175.825 176.300 -0.014 0.000 1.269 136 D CA -0.168 53.827 54.000 -0.008 0.000 1.028 136 D CB 0.216 41.013 40.800 -0.005 0.000 1.093 136 D HN 0.104 nan 8.370 nan 0.000 0.545 137 D N 0.257 120.648 120.400 -0.016 0.000 2.374 137 D HA 0.015 4.654 4.640 -0.001 0.000 0.240 137 D C 0.169 176.444 176.300 -0.043 0.000 1.229 137 D CA -0.099 53.886 54.000 -0.026 0.000 0.895 137 D CB 0.508 41.294 40.800 -0.023 0.000 1.046 137 D HN 0.133 nan 8.370 nan 0.000 0.498 138 D N 2.309 122.683 120.400 -0.043 0.000 2.348 138 D HA -0.043 4.597 4.640 -0.001 0.000 0.211 138 D C 1.708 177.960 176.300 -0.079 0.000 0.998 138 D CA 0.320 54.286 54.000 -0.057 0.000 0.873 138 D CB 0.603 41.382 40.800 -0.035 0.000 0.925 138 D HN 0.229 nan 8.370 nan 0.000 0.524 139 V N 0.577 120.450 119.914 -0.067 0.000 2.407 139 V HA -0.044 4.076 4.120 -0.001 0.000 0.245 139 V C 1.644 177.679 176.094 -0.099 0.000 1.041 139 V CA 1.235 63.492 62.300 -0.071 0.000 1.040 139 V CB -0.229 31.566 31.823 -0.048 0.000 0.671 139 V HN 0.278 nan 8.190 nan 0.000 0.455 140 N N -0.300 118.342 118.700 -0.097 0.000 2.250 140 N HA 0.077 4.816 4.740 -0.001 0.000 0.190 140 N C 0.726 176.150 175.510 -0.143 0.000 1.116 140 N CA 0.843 53.833 53.050 -0.101 0.000 0.881 140 N CB 1.156 39.608 38.487 -0.057 0.000 1.006 140 N HN 0.666 nan 8.380 nan 0.000 0.491 141 T N -3.221 111.228 114.554 -0.175 0.000 2.804 141 T HA 0.387 4.737 4.350 -0.001 0.000 0.290 141 T C -0.327 174.196 174.700 -0.296 0.000 1.099 141 T CA -0.537 61.454 62.100 -0.181 0.000 1.011 141 T CB 0.960 69.796 68.868 -0.053 0.000 1.291 141 T HN -0.105 nan 8.240 nan 0.000 0.523 142 Y N 0.583 120.875 120.300 -0.014 0.000 2.532 142 Y HA 0.330 4.879 4.550 -0.001 0.000 0.283 142 Y C 1.836 177.719 175.900 -0.027 0.000 1.181 142 Y CA -0.736 57.352 58.100 -0.021 0.000 1.256 142 Y CB -0.424 38.024 38.460 -0.020 0.000 1.112 142 Y HN 0.527 nan 8.280 nan 0.000 0.521 143 N N 0.389 119.132 118.700 0.072 0.000 2.459 143 N HA -0.034 4.705 4.740 -0.001 0.000 0.181 143 N C 1.382 176.899 175.510 0.011 0.000 1.046 143 N CA 0.985 54.057 53.050 0.037 0.000 0.904 143 N CB 0.136 38.633 38.487 0.018 0.000 0.964 143 N HN 0.309 nan 8.380 nan 0.000 0.444 144 A N -0.796 122.028 122.820 0.006 0.000 2.538 144 A HA 0.596 4.916 4.320 -0.001 0.000 0.269 144 A C 0.388 177.964 177.584 -0.014 0.000 1.231 144 A CA -0.339 51.689 52.037 -0.016 0.000 0.948 144 A CB 0.191 19.178 19.000 -0.022 0.000 1.110 144 A HN 0.112 nan 8.150 nan 0.000 0.529 145 A N 0.815 123.651 122.820 0.026 0.000 2.316 145 A HA 0.639 4.959 4.320 -0.001 0.000 0.311 145 A C -0.271 177.288 177.584 -0.041 0.000 1.339 145 A CA -0.129 51.935 52.037 0.044 0.000 0.960 145 A CB -0.491 18.633 19.000 0.206 0.000 1.152 145 A HN 0.385 nan 8.150 nan 0.000 0.547 146 I N 2.431 122.931 120.570 -0.116 0.000 2.331 146 I HA 0.473 4.643 4.170 -0.001 0.000 0.292 146 I C 0.675 176.602 176.117 -0.316 0.000 0.998 146 I CA 0.024 61.159 61.300 -0.276 0.000 1.267 146 I CB 1.800 39.536 38.000 -0.440 0.000 1.386 146 I HN 0.649 nan 8.210 nan 0.000 0.476 147 A N 6.490 129.129 122.820 -0.303 0.000 2.324 147 A HA 0.726 5.046 4.320 -0.001 0.000 0.330 147 A C -1.376 176.023 177.584 -0.307 0.000 1.165 147 A CA -0.329 51.571 52.037 -0.229 0.000 0.813 147 A CB 0.513 19.456 19.000 -0.094 0.000 1.197 147 A HN 0.577 nan 8.150 nan 0.000 0.484 148 Y N 0.821 121.122 120.300 0.001 0.000 2.360 148 Y HA 0.589 5.139 4.550 -0.001 0.000 0.337 148 Y C 0.985 176.906 175.900 0.036 0.000 1.039 148 Y CA -0.032 58.088 58.100 0.032 0.000 1.109 148 Y CB 2.332 40.812 38.460 0.034 0.000 1.201 148 Y HN 0.789 nan 8.280 nan 0.000 0.458 149 T N 0.008 114.685 114.554 0.205 0.000 2.883 149 T HA 0.732 5.081 4.350 -0.001 0.000 0.296 149 T C -0.896 173.877 174.700 0.121 0.000 1.117 149 T CA -0.886 61.290 62.100 0.128 0.000 1.006 149 T CB 1.502 70.419 68.868 0.081 0.000 1.191 149 T HN 0.430 nan 8.240 nan 0.000 0.508 150 I N 2.088 122.706 120.570 0.080 0.000 2.336 150 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 150 I C 0.964 177.113 176.117 0.053 0.000 0.991 150 I CA -0.918 60.419 61.300 0.061 0.000 1.227 150 I CB 1.451 39.482 38.000 0.052 0.000 1.366 150 I HN 0.578 nan 8.210 nan 0.000 0.466 151 L N 4.338 125.591 121.223 0.049 0.000 2.354 151 L HA 0.153 4.493 4.340 -0.001 0.000 0.212 151 L C 0.666 177.557 176.870 0.035 0.000 1.091 151 L CA 0.432 55.297 54.840 0.041 0.000 0.828 151 L CB -0.232 41.852 42.059 0.042 0.000 0.973 151 L HN 0.773 nan 8.230 nan 0.000 0.461 152 S N -1.443 114.279 115.700 0.036 0.000 2.587 152 S HA 0.424 4.893 4.470 -0.001 0.000 0.269 152 S C -1.155 173.476 174.600 0.052 0.000 1.154 152 S CA -0.814 57.409 58.200 0.038 0.000 0.824 152 S CB 2.698 65.916 63.200 0.031 0.000 1.118 152 S HN 0.114 nan 8.310 nan 0.000 0.462 153 Q N 0.399 120.238 119.800 0.065 0.000 2.305 153 Q HA 0.539 4.879 4.340 -0.001 0.000 0.271 153 Q C -2.423 173.642 176.000 0.108 0.000 1.046 153 Q CA -0.347 55.523 55.803 0.111 0.000 0.798 153 Q CB 2.025 30.840 28.738 0.128 0.000 1.286 153 Q HN 0.778 nan 8.270 nan 0.000 0.435 154 D N 5.116 125.593 120.400 0.129 0.000 2.696 154 D HA 0.462 5.102 4.640 -0.001 0.000 0.251 154 D C -2.525 173.813 176.300 0.063 0.000 1.188 154 D CA -1.642 52.402 54.000 0.073 0.000 0.876 154 D CB 2.145 42.967 40.800 0.037 0.000 1.334 154 D HN 0.226 nan 8.370 nan 0.000 0.540 155 P HA 0.190 nan 4.420 nan 0.000 0.274 155 P C -0.414 176.884 177.300 -0.003 0.000 1.256 155 P CA -0.222 62.825 63.100 -0.088 0.000 0.795 155 P CB 0.780 32.298 31.700 -0.304 0.000 1.038 156 E N 0.005 120.167 120.200 -0.063 0.000 2.304 156 E HA 0.239 4.589 4.350 -0.001 0.000 0.212 156 E C -0.289 176.243 176.600 -0.113 0.000 1.185 156 E CA -0.019 56.355 56.400 -0.043 0.000 1.326 156 E CB -0.320 29.360 29.700 -0.032 0.000 1.283 156 E HN 0.310 nan 8.360 nan 0.000 0.440 157 L N 0.599 121.681 121.223 -0.234 0.000 2.388 157 L HA 0.327 4.667 4.340 -0.001 0.000 0.264 157 L C -1.708 175.014 176.870 -0.246 0.000 0.998 157 L CA -2.050 52.566 54.840 -0.374 0.000 0.817 157 L CB 2.306 43.876 42.059 -0.816 0.000 1.338 157 L HN -0.128 nan 8.230 nan 0.000 0.414 158 P HA -0.059 nan 4.420 nan 0.000 0.229 158 P C -0.348 176.927 177.300 -0.041 0.000 1.160 158 P CA 0.961 64.055 63.100 -0.010 0.000 0.777 158 P CB 0.623 32.369 31.700 0.076 0.000 0.814 159 D N -0.677 119.684 120.400 -0.065 0.000 2.619 159 D HA 0.126 4.766 4.640 -0.001 0.000 0.241 159 D C 0.723 176.977 176.300 -0.077 0.000 1.087 159 D CA -0.642 53.314 54.000 -0.073 0.000 0.851 159 D CB 2.193 42.937 40.800 -0.094 0.000 1.474 159 D HN -0.300 nan 8.370 nan 0.000 0.478 160 K N 0.994 121.361 120.400 -0.055 0.000 2.113 160 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 160 K C 0.161 176.737 176.600 -0.040 0.000 1.047 160 K CA 0.968 57.234 56.287 -0.035 0.000 0.928 160 K CB 0.103 32.589 32.500 -0.023 0.000 0.716 160 K HN 0.334 nan 8.250 nan 0.000 0.446 161 N N 0.570 119.227 118.700 -0.073 0.000 2.904 161 N HA 0.096 4.835 4.740 -0.001 0.000 0.257 161 N C 0.280 175.678 175.510 -0.186 0.000 1.363 161 N CA -0.069 52.932 53.050 -0.081 0.000 0.856 161 N CB 1.300 39.759 38.487 -0.047 0.000 1.166 161 N HN -0.001 nan 8.380 nan 0.000 0.499 162 M N -0.116 119.280 119.600 -0.340 0.000 2.319 162 M HA 0.140 4.619 4.480 -0.001 0.000 0.265 162 M C 0.049 175.829 176.300 -0.866 0.000 1.068 162 M CA 1.077 55.947 55.300 -0.716 0.000 1.118 162 M CB -0.492 31.385 32.600 -1.206 0.000 1.395 162 M HN 0.164 nan 8.290 nan 0.000 0.435 163 F N -1.328 118.525 119.950 -0.161 0.000 2.598 163 F HA 0.549 5.076 4.527 -0.000 0.000 0.327 163 F C 0.488 176.242 175.800 -0.075 0.000 1.057 163 F CA -0.937 56.993 58.000 -0.117 0.000 0.957 163 F CB 1.515 40.440 39.000 -0.125 0.000 1.278 163 F HN -0.326 nan 8.300 nan 0.000 0.484 164 T N 1.312 115.955 114.554 0.147 0.000 2.901 164 T HA 0.698 5.048 4.350 -0.001 0.000 0.293 164 T C -1.530 173.207 174.700 0.062 0.000 1.084 164 T CA -0.543 61.603 62.100 0.077 0.000 1.008 164 T CB 1.439 70.329 68.868 0.036 0.000 1.170 164 T HN 0.577 nan 8.240 nan 0.000 0.509 165 I N 2.947 123.542 120.570 0.041 0.000 2.530 165 I HA 0.479 4.649 4.170 -0.001 0.000 0.297 165 I C -0.273 175.861 176.117 0.027 0.000 1.011 165 I CA -0.961 60.350 61.300 0.019 0.000 1.107 165 I CB 1.645 39.658 38.000 0.023 0.000 1.285 165 I HN 0.539 nan 8.210 nan 0.000 0.436 166 N N 6.383 125.088 118.700 0.007 0.000 2.420 166 N HA 0.072 4.812 4.740 -0.001 0.000 0.262 166 N C 1.024 176.581 175.510 0.078 0.000 1.144 166 N CA -0.070 52.995 53.050 0.025 0.000 0.952 166 N CB 0.979 39.467 38.487 0.003 0.000 1.081 166 N HN 0.718 nan 8.380 nan 0.000 0.480 167 R N 3.631 124.188 120.500 0.094 0.000 2.193 167 R HA -0.042 4.297 4.340 -0.001 0.000 0.229 167 R C 0.185 176.602 176.300 0.196 0.000 1.110 167 R CA 1.121 57.306 56.100 0.141 0.000 0.988 167 R CB -0.019 30.326 30.300 0.074 0.000 0.871 167 R HN 0.447 nan 8.270 nan 0.000 0.458 168 N N 0.315 119.106 118.700 0.152 0.000 2.402 168 N HA -0.063 4.677 4.740 -0.001 0.000 0.174 168 N C 1.476 177.116 175.510 0.217 0.000 1.027 168 N CA 1.759 54.904 53.050 0.158 0.000 0.891 168 N CB 0.383 38.919 38.487 0.081 0.000 1.016 168 N HN 0.495 nan 8.380 nan 0.000 0.439 169 T N -3.568 111.055 114.554 0.115 0.000 2.990 169 T HA 0.299 4.649 4.350 -0.001 0.000 0.250 169 T C 1.405 175.970 174.700 -0.224 0.000 1.041 169 T CA 0.756 62.858 62.100 0.003 0.000 1.010 169 T CB 0.462 69.318 68.868 -0.021 0.000 1.003 169 T HN 0.219 nan 8.240 nan 0.000 0.499 170 G N 1.222 109.792 108.800 -0.384 0.000 2.162 170 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 170 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 170 G C 0.107 174.768 174.900 -0.399 0.000 0.976 170 G CA 0.101 44.731 45.100 -0.784 0.000 0.655 170 G HN 0.752 nan 8.290 nan 0.000 0.533 171 V N 1.621 121.401 119.914 -0.223 0.000 2.521 171 V HA 0.377 4.496 4.120 -0.001 0.000 0.286 171 V C 1.027 177.057 176.094 -0.107 0.000 1.034 171 V CA 0.187 62.400 62.300 -0.146 0.000 1.045 171 V CB 1.147 32.920 31.823 -0.085 0.000 0.974 171 V HN 0.318 nan 8.190 nan 0.000 0.480 172 I N 4.449 124.952 120.570 -0.111 0.000 2.336 172 I HA 0.431 4.601 4.170 -0.001 0.000 0.292 172 I C 0.275 176.384 176.117 -0.013 0.000 0.991 172 I CA 0.266 61.521 61.300 -0.076 0.000 1.227 172 I CB 1.607 39.511 38.000 -0.160 0.000 1.366 172 I HN 0.577 nan 8.210 nan 0.000 0.466 173 S N 4.209 119.951 115.700 0.070 0.000 2.568 173 S HA 0.516 4.986 4.470 -0.001 0.000 0.293 173 S C -0.427 174.312 174.600 0.231 0.000 1.089 173 S CA -0.704 57.564 58.200 0.112 0.000 0.945 173 S CB 2.327 65.559 63.200 0.053 0.000 1.077 173 S HN 0.275 nan 8.310 nan 0.000 0.485 174 V N 2.150 122.178 119.914 0.190 0.000 2.572 174 V HA 0.190 4.310 4.120 -0.001 0.000 0.291 174 V C 0.828 176.890 176.094 -0.052 0.000 1.039 174 V CA 0.008 62.325 62.300 0.028 0.000 1.055 174 V CB 1.170 32.969 31.823 -0.040 0.000 0.969 174 V HN 0.746 nan 8.190 nan 0.000 0.482 175 V N 3.248 123.079 119.914 -0.137 0.000 3.556 175 V HA 0.255 4.375 4.120 -0.001 0.000 0.287 175 V C 0.656 176.681 176.094 -0.115 0.000 1.422 175 V CA 1.376 63.620 62.300 -0.094 0.000 1.038 175 V CB 0.839 32.621 31.823 -0.067 0.000 0.850 175 V HN 1.069 nan 8.190 nan 0.000 0.437 176 T N -0.999 113.452 114.554 -0.171 0.000 2.645 176 T HA 0.469 4.818 4.350 -0.001 0.000 0.300 176 T C -0.319 174.295 174.700 -0.143 0.000 1.210 176 T CA 0.421 62.437 62.100 -0.140 0.000 1.034 176 T CB 1.761 70.547 68.868 -0.138 0.000 1.537 176 T HN 0.376 nan 8.240 nan 0.000 0.492 177 T N -1.546 112.946 114.554 -0.103 0.000 2.948 177 T HA 0.660 5.010 4.350 -0.001 0.000 0.285 177 T C 1.027 175.688 174.700 -0.065 0.000 1.019 177 T CA 0.277 62.333 62.100 -0.073 0.000 1.013 177 T CB 1.036 69.880 68.868 -0.041 0.000 1.117 177 T HN 1.793 nan 8.240 nan 0.000 0.533 178 G N 0.085 108.869 108.800 -0.026 0.000 2.154 178 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.186 178 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.186 178 G C -0.064 174.873 174.900 0.061 0.000 1.000 178 G CA -0.334 44.776 45.100 0.017 0.000 0.664 178 G HN 0.860 nan 8.290 nan 0.000 0.513 179 L N 0.926 122.173 121.223 0.041 0.000 2.485 179 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 179 L C 0.149 177.097 176.870 0.129 0.000 1.207 179 L CA 0.336 55.249 54.840 0.121 0.000 0.855 179 L CB 0.731 42.850 42.059 0.100 0.000 1.114 179 L HN 0.227 nan 8.230 nan 0.000 0.485 180 D N 2.001 122.505 120.400 0.173 0.000 2.365 180 D HA 0.106 4.746 4.640 -0.001 0.000 0.235 180 D C 0.600 176.944 176.300 0.072 0.000 1.368 180 D CA -0.568 53.492 54.000 0.100 0.000 1.001 180 D CB 0.934 41.779 40.800 0.076 0.000 1.364 180 D HN 0.428 nan 8.370 nan 0.000 0.577 181 R N 2.623 123.157 120.500 0.056 0.000 2.117 181 R HA -0.122 4.218 4.340 -0.001 0.000 0.243 181 R C 0.728 177.013 176.300 -0.026 0.000 1.143 181 R CA 1.472 57.592 56.100 0.032 0.000 0.968 181 R CB 0.205 30.524 30.300 0.032 0.000 0.863 181 R HN 0.481 nan 8.270 nan 0.000 0.444 182 E N -0.470 119.703 120.200 -0.045 0.000 2.516 182 E HA -0.038 4.311 4.350 -0.001 0.000 0.199 182 E C 1.112 177.608 176.600 -0.173 0.000 1.069 182 E CA 0.593 56.943 56.400 -0.084 0.000 0.876 182 E CB 0.399 30.062 29.700 -0.061 0.000 0.843 182 E HN 0.334 nan 8.360 nan 0.000 0.530 183 S N -0.279 115.270 115.700 -0.251 0.000 2.979 183 S HA 0.179 4.649 4.470 -0.001 0.000 0.243 183 S C 0.036 174.089 174.600 -0.912 0.000 1.036 183 S CA -0.077 57.754 58.200 -0.615 0.000 0.846 183 S CB 0.450 63.278 63.200 -0.620 0.000 0.806 183 S HN 0.053 nan 8.310 nan 0.000 0.568 184 F N 2.508 122.430 119.950 -0.048 0.000 2.564 184 F HA 0.433 4.959 4.527 -0.001 0.000 0.368 184 F C -2.204 173.497 175.800 -0.165 0.000 1.127 184 F CA -2.242 55.665 58.000 -0.155 0.000 1.170 184 F CB 1.533 40.407 39.000 -0.210 0.000 1.397 184 F HN 0.063 nan 8.300 nan 0.000 0.493 185 P HA 0.050 nan 4.420 nan 0.000 0.236 185 P C -0.139 177.166 177.300 0.008 0.000 1.177 185 P CA 0.646 63.750 63.100 0.007 0.000 0.773 185 P CB 0.665 32.358 31.700 -0.011 0.000 0.878 186 T N -0.223 114.278 114.554 -0.088 0.000 2.971 186 T HA 0.436 4.786 4.350 -0.001 0.000 0.304 186 T C -1.352 173.216 174.700 -0.220 0.000 1.038 186 T CA -0.231 61.832 62.100 -0.061 0.000 1.007 186 T CB 1.123 69.974 68.868 -0.027 0.000 1.055 186 T HN -0.188 nan 8.240 nan 0.000 0.451 187 Y N 1.054 121.410 120.300 0.094 0.000 2.393 187 Y HA 0.549 5.099 4.550 -0.001 0.000 0.341 187 Y C 0.675 176.585 175.900 0.017 0.000 0.988 187 Y CA -0.766 57.388 58.100 0.090 0.000 1.078 187 Y CB 2.010 40.591 38.460 0.201 0.000 1.203 187 Y HN 0.504 nan 8.280 nan 0.000 0.453 188 T N 5.355 120.000 114.554 0.151 0.000 2.770 188 T HA 0.551 4.901 4.350 -0.001 0.000 0.283 188 T C -0.546 174.198 174.700 0.072 0.000 0.988 188 T CA -0.651 61.492 62.100 0.072 0.000 0.957 188 T CB 0.215 69.106 68.868 0.037 0.000 0.930 188 T HN 0.336 nan 8.240 nan 0.000 0.443 189 L N 3.235 124.472 121.223 0.024 0.000 2.307 189 L HA 0.607 4.947 4.340 -0.001 0.000 0.284 189 L C -0.217 176.646 176.870 -0.013 0.000 1.023 189 L CA -1.266 53.580 54.840 0.009 0.000 0.810 189 L CB 1.693 43.729 42.059 -0.038 0.000 1.231 189 L HN 0.304 nan 8.230 nan 0.000 0.423 190 V N 3.847 123.762 119.914 0.001 0.000 2.432 190 V HA 0.327 4.447 4.120 -0.001 0.000 0.275 190 V C 0.197 176.288 176.094 -0.005 0.000 1.043 190 V CA -0.527 61.766 62.300 -0.012 0.000 0.925 190 V CB 1.721 33.548 31.823 0.006 0.000 0.985 190 V HN 0.555 nan 8.190 nan 0.000 0.466 191 V N 2.923 122.815 119.914 -0.038 0.000 2.715 191 V HA 0.732 4.852 4.120 -0.001 0.000 0.310 191 V C -0.645 175.534 176.094 0.141 0.000 1.054 191 V CA -0.731 61.585 62.300 0.025 0.000 0.928 191 V CB 1.716 33.514 31.823 -0.041 0.000 1.007 191 V HN 0.885 nan 8.190 nan 0.000 0.437 192 Q N 1.935 121.904 119.800 0.281 0.000 2.365 192 Q HA 0.813 5.153 4.340 -0.001 0.000 0.269 192 Q C -0.907 175.310 176.000 0.361 0.000 1.061 192 Q CA -0.749 55.255 55.803 0.336 0.000 0.816 192 Q CB 2.223 31.059 28.738 0.163 0.000 1.325 192 Q HN 1.285 nan 8.270 nan 0.000 0.446 193 A N 1.941 124.876 122.820 0.192 0.000 2.318 193 A HA 0.880 5.200 4.320 -0.001 0.000 0.317 193 A C -1.340 176.138 177.584 -0.176 0.000 1.159 193 A CA -0.235 51.651 52.037 -0.253 0.000 0.799 193 A CB 1.443 20.032 19.000 -0.685 0.000 1.194 193 A HN 0.701 nan 8.150 nan 0.000 0.479 194 A N 3.043 125.743 122.820 -0.199 0.000 2.398 194 A HA 0.679 4.999 4.320 -0.001 0.000 0.301 194 A C -0.460 177.042 177.584 -0.137 0.000 1.041 194 A CA -0.560 51.406 52.037 -0.119 0.000 0.711 194 A CB 0.819 19.780 19.000 -0.064 0.000 1.240 194 A HN 0.951 nan 8.150 nan 0.000 0.420 195 D N 1.123 121.464 120.400 -0.098 0.000 2.440 195 D HA 0.375 5.014 4.640 -0.001 0.000 0.269 195 D C 0.622 176.897 176.300 -0.041 0.000 1.249 195 D CA -0.502 53.455 54.000 -0.071 0.000 1.055 195 D CB 0.003 40.775 40.800 -0.047 0.000 1.104 195 D HN 0.721 nan 8.370 nan 0.000 0.561 196 L N -1.202 120.021 121.223 0.000 0.000 3.739 196 L HA -0.299 4.041 4.340 -0.001 0.000 0.442 196 L C -0.137 176.698 176.870 -0.059 0.000 1.241 196 L CA 0.654 55.498 54.840 0.006 0.000 0.819 196 L CB -2.030 40.028 42.059 -0.001 0.000 1.679 196 L HN 0.616 nan 8.230 nan 0.000 0.889 197 Q N -1.997 117.767 119.800 -0.061 0.000 2.475 197 Q HA -0.310 4.030 4.340 -0.001 0.000 0.280 197 Q C 1.302 177.250 176.000 -0.086 0.000 1.234 197 Q CA 1.001 56.746 55.803 -0.096 0.000 0.873 197 Q CB -1.636 26.993 28.738 -0.183 0.000 1.256 197 Q HN 1.031 nan 8.270 nan 0.000 0.475 198 G N -0.897 107.854 108.800 -0.081 0.000 2.234 198 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.235 198 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.235 198 G C 0.536 175.406 174.900 -0.049 0.000 0.997 198 G CA 0.227 45.286 45.100 -0.068 0.000 0.623 198 G HN 0.313 nan 8.290 nan 0.000 0.514 199 E N 1.013 121.183 120.200 -0.050 0.000 2.474 199 E HA 0.263 4.613 4.350 -0.001 0.000 0.194 199 E C 1.703 178.287 176.600 -0.026 0.000 1.041 199 E CA 0.831 57.209 56.400 -0.036 0.000 0.874 199 E CB 0.443 30.117 29.700 -0.042 0.000 0.914 199 E HN 0.622 nan 8.360 nan 0.000 0.498 200 G N 0.426 109.209 108.800 -0.027 0.000 3.075 200 G HA2 0.444 4.404 3.960 -0.001 0.000 0.156 200 G HA3 0.444 4.404 3.960 -0.001 0.000 0.156 200 G C -0.006 174.885 174.900 -0.015 0.000 1.403 200 G CA -0.672 44.417 45.100 -0.017 0.000 1.033 200 G HN 0.016 nan 8.290 nan 0.000 0.589 201 L N 1.031 122.246 121.223 -0.014 0.000 2.461 201 L HA 0.424 4.763 4.340 -0.001 0.000 0.272 201 L C 0.636 177.494 176.870 -0.019 0.000 1.197 201 L CA -0.094 54.740 54.840 -0.010 0.000 0.836 201 L CB 1.124 43.178 42.059 -0.008 0.000 1.105 201 L HN 0.614 nan 8.230 nan 0.000 0.477 202 S N 0.554 116.252 115.700 -0.003 0.000 2.618 202 S HA 0.747 5.216 4.470 -0.001 0.000 0.277 202 S C -0.700 173.924 174.600 0.040 0.000 1.138 202 S CA -0.703 57.501 58.200 0.006 0.000 0.844 202 S CB 2.449 65.660 63.200 0.019 0.000 1.127 202 S HN 0.631 nan 8.310 nan 0.000 0.474 203 T N 0.553 115.155 114.554 0.081 0.000 2.816 203 T HA 0.819 5.169 4.350 -0.001 0.000 0.299 203 T C -1.091 173.791 174.700 0.302 0.000 1.230 203 T CA -0.055 62.141 62.100 0.160 0.000 1.007 203 T CB 1.608 70.575 68.868 0.165 0.000 1.289 203 T HN 1.366 nan 8.240 nan 0.000 0.508 204 T N -0.099 114.630 114.554 0.291 0.000 2.916 204 T HA 0.937 5.287 4.350 -0.001 0.000 0.292 204 T C -0.448 174.292 174.700 0.066 0.000 1.055 204 T CA -0.382 61.857 62.100 0.230 0.000 1.009 204 T CB 1.621 70.550 68.868 0.101 0.000 1.118 204 T HN 1.101 nan 8.240 nan 0.000 0.497 205 A N 0.780 123.427 122.820 -0.288 0.000 2.533 205 A HA 0.882 5.202 4.320 -0.001 0.000 0.293 205 A C -0.573 176.859 177.584 -0.254 0.000 1.228 205 A CA -0.959 50.853 52.037 -0.375 0.000 0.689 205 A CB 1.264 19.776 19.000 -0.813 0.000 1.303 205 A HN 0.917 nan 8.150 nan 0.000 0.444 206 T N 0.706 115.174 114.554 -0.144 0.000 2.863 206 T HA 0.694 5.044 4.350 -0.001 0.000 0.285 206 T C -0.435 174.260 174.700 -0.009 0.000 1.009 206 T CA 0.261 62.320 62.100 -0.069 0.000 0.989 206 T CB 1.545 70.388 68.868 -0.042 0.000 1.004 206 T HN 1.470 nan 8.240 nan 0.000 0.455 207 A N 2.582 125.385 122.820 -0.029 0.000 2.304 207 A HA 0.725 5.044 4.320 -0.001 0.000 0.314 207 A C -0.658 176.906 177.584 -0.032 0.000 1.187 207 A CA -0.605 51.421 52.037 -0.018 0.000 0.810 207 A CB 0.772 19.710 19.000 -0.104 0.000 1.183 207 A HN 0.665 nan 8.150 nan 0.000 0.487 208 V N 4.522 124.429 119.914 -0.011 0.000 2.357 208 V HA 0.368 4.487 4.120 -0.001 0.000 0.284 208 V C -0.297 175.789 176.094 -0.014 0.000 1.018 208 V CA -0.097 62.200 62.300 -0.005 0.000 0.841 208 V CB 0.911 32.736 31.823 0.003 0.000 0.991 208 V HN 0.745 nan 8.190 nan 0.000 0.437 209 I N 3.864 124.429 120.570 -0.007 0.000 2.362 209 I HA 0.364 4.534 4.170 -0.001 0.000 0.289 209 I C 0.306 176.481 176.117 0.097 0.000 0.994 209 I CA -0.130 61.164 61.300 -0.011 0.000 1.158 209 I CB 1.937 39.829 38.000 -0.179 0.000 1.315 209 I HN 0.475 nan 8.210 nan 0.000 0.451 210 T N 5.837 120.436 114.554 0.075 0.000 2.771 210 T HA 0.315 4.664 4.350 -0.001 0.000 0.291 210 T C 0.039 174.815 174.700 0.126 0.000 0.954 210 T CA -0.412 61.740 62.100 0.087 0.000 1.045 210 T CB 1.281 70.179 68.868 0.049 0.000 0.917 210 T HN 0.174 nan 8.240 nan 0.000 0.484 211 V N 5.217 125.225 119.914 0.156 0.000 2.432 211 V HA 0.402 4.522 4.120 -0.001 0.000 0.271 211 V C 1.006 177.159 176.094 0.098 0.000 1.046 211 V CA -0.628 61.772 62.300 0.166 0.000 0.945 211 V CB 0.699 32.655 31.823 0.222 0.000 0.992 211 V HN 1.095 nan 8.190 nan 0.000 0.471 212 T N 0.938 115.542 114.554 0.083 0.000 2.937 212 T HA 0.469 4.819 4.350 -0.001 0.000 0.283 212 T C -0.198 174.531 174.700 0.049 0.000 1.012 212 T CA -0.923 61.210 62.100 0.055 0.000 0.997 212 T CB 1.674 70.569 68.868 0.046 0.000 1.136 212 T HN 0.485 nan 8.240 nan 0.000 0.551 213 D N 0.000 120.420 120.400 0.034 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 213 D CA 0.000 54.017 54.000 0.028 0.000 0.868 213 D CB 0.000 40.811 40.800 0.019 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683