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 1ohk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.078 176.094 -0.026 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 G N 0.114 108.891 108.800 -0.038 0.000 2.658 2 G HA2 0.704 4.667 3.960 0.006 0.000 0.292 2 G HA3 0.704 4.667 3.960 0.006 0.000 0.292 2 G C -1.102 173.754 174.900 -0.074 0.000 1.320 2 G CA -0.030 45.032 45.100 -0.064 0.000 0.933 2 G HN 0.519 nan 8.290 nan 0.000 0.476 3 S N -1.015 114.629 115.700 -0.095 0.000 2.722 3 S HA 0.439 4.912 4.470 0.006 0.000 0.292 3 S C -0.297 174.237 174.600 -0.110 0.000 1.135 3 S CA -0.555 57.623 58.200 -0.037 0.000 1.003 3 S CB 1.473 64.702 63.200 0.049 0.000 1.067 3 S HN 0.512 nan 8.310 nan 0.000 0.546 4 L N 3.751 124.960 121.223 -0.025 0.000 2.597 4 L HA 0.163 4.506 4.340 0.006 0.000 0.271 4 L C -0.492 176.323 176.870 -0.092 0.000 1.157 4 L CA 0.427 55.243 54.840 -0.041 0.000 0.928 4 L CB -0.975 41.118 42.059 0.057 0.000 1.216 4 L HN 0.444 nan 8.230 nan 0.000 0.481 5 N N 3.926 122.431 118.700 -0.326 0.000 2.405 5 N HA 0.427 5.170 4.740 0.006 0.000 0.299 5 N C -1.080 174.399 175.510 -0.052 0.000 1.075 5 N CA -0.359 52.416 53.050 -0.459 0.000 0.884 5 N CB 1.524 38.989 38.487 -1.702 0.000 1.194 5 N HN 0.480 nan 8.380 nan 0.000 0.491 6 C N 1.741 121.172 119.300 0.219 0.000 2.417 6 C HA 0.584 5.048 4.460 0.006 0.000 0.324 6 C C 0.356 175.625 174.990 0.465 0.000 1.240 6 C CA -0.820 58.408 59.018 0.350 0.000 1.632 6 C CB 0.496 28.391 27.740 0.259 0.000 2.241 6 C HN 0.624 nan 8.230 nan 0.000 0.499 7 I N 3.534 124.399 120.570 0.492 0.000 2.468 7 I HA 0.699 4.872 4.170 0.006 0.000 0.285 7 I C -1.190 175.130 176.117 0.339 0.000 1.039 7 I CA -0.103 61.441 61.300 0.405 0.000 1.074 7 I CB 1.179 39.322 38.000 0.238 0.000 1.228 7 I HN 0.525 nan 8.210 nan 0.000 0.436 8 V N 6.970 126.979 119.914 0.158 0.000 3.007 8 V HA 0.900 5.024 4.120 0.006 0.000 0.311 8 V C -1.013 175.136 176.094 0.091 0.000 1.120 8 V CA -0.282 62.065 62.300 0.079 0.000 0.980 8 V CB 2.155 33.767 31.823 -0.351 0.000 1.033 8 V HN 0.798 nan 8.190 nan 0.000 0.429 9 A N 4.431 127.342 122.820 0.152 0.000 2.330 9 A HA 0.859 5.182 4.320 0.006 0.000 0.313 9 A C -1.188 176.481 177.584 0.142 0.000 1.124 9 A CA -0.496 51.599 52.037 0.098 0.000 0.774 9 A CB 1.690 20.749 19.000 0.099 0.000 1.198 9 A HN 1.209 nan 8.150 nan 0.000 0.465 10 V N 2.304 122.192 119.914 -0.044 0.000 2.769 10 V HA 0.729 4.853 4.120 0.006 0.000 0.312 10 V C 0.265 176.349 176.094 -0.016 0.000 1.061 10 V CA -0.020 62.304 62.300 0.041 0.000 0.931 10 V CB 2.475 34.230 31.823 -0.112 0.000 1.010 10 V HN 1.267 nan 8.190 nan 0.000 0.433 11 S N 3.680 119.502 115.700 0.204 0.000 2.608 11 S HA 0.348 4.821 4.470 0.006 0.000 0.291 11 S C 0.702 175.401 174.600 0.164 0.000 1.146 11 S CA -0.382 57.958 58.200 0.232 0.000 1.043 11 S CB 1.632 65.165 63.200 0.555 0.000 1.037 11 S HN 0.773 nan 8.310 nan 0.000 0.520 12 Q N 1.304 121.163 119.800 0.097 0.000 2.197 12 Q HA -0.244 4.099 4.340 0.006 0.000 0.211 12 Q C 1.444 177.497 176.000 0.089 0.000 0.993 12 Q CA 2.109 57.946 55.803 0.056 0.000 0.883 12 Q CB -0.344 28.402 28.738 0.013 0.000 0.916 12 Q HN 0.918 nan 8.270 nan 0.000 0.418 13 N N -0.521 118.267 118.700 0.147 0.000 2.521 13 N HA -0.120 4.624 4.740 0.006 0.000 0.188 13 N C 0.577 176.251 175.510 0.273 0.000 1.146 13 N CA 0.745 53.906 53.050 0.185 0.000 0.893 13 N CB 0.060 38.685 38.487 0.230 0.000 0.975 13 N HN 0.224 nan 8.380 nan 0.000 0.451 14 M N -1.569 118.208 119.600 0.294 0.000 2.976 14 M HA -0.114 4.369 4.480 0.006 0.000 0.209 14 M C 0.060 176.736 176.300 0.626 0.000 0.579 14 M CA 0.689 56.212 55.300 0.373 0.000 0.783 14 M CB -1.507 31.245 32.600 0.254 0.000 2.807 14 M HN 0.333 nan 8.290 nan 0.000 0.362 15 G N 0.586 109.718 108.800 0.554 0.000 2.353 15 G HA2 0.563 4.526 3.960 0.006 0.000 0.284 15 G HA3 0.563 4.526 3.960 0.006 0.000 0.284 15 G C 0.730 175.794 174.900 0.274 0.000 1.172 15 G CA -0.220 45.030 45.100 0.249 0.000 0.854 15 G HN 0.936 nan 8.290 nan 0.000 0.485 16 I N 0.060 120.697 120.570 0.111 0.000 4.456 16 I HA 0.546 4.720 4.170 0.006 0.000 0.329 16 I C 0.680 176.711 176.117 -0.144 0.000 1.313 16 I CA -0.194 61.174 61.300 0.114 0.000 1.205 16 I CB 0.990 39.159 38.000 0.281 0.000 1.179 16 I HN 0.550 nan 8.210 nan 0.000 0.419 17 G N 1.116 109.786 108.800 -0.218 0.000 2.684 17 G HA2 0.630 4.594 3.960 0.006 0.000 0.290 17 G HA3 0.630 4.594 3.960 0.006 0.000 0.290 17 G C -1.735 173.002 174.900 -0.271 0.000 1.425 17 G CA -0.709 44.239 45.100 -0.253 0.000 0.822 17 G HN 0.089 nan 8.290 nan 0.000 0.482 18 K N 0.865 121.132 120.400 -0.221 0.000 2.690 18 K HA 0.234 4.557 4.320 0.006 0.000 0.305 18 K C -0.525 176.000 176.600 -0.126 0.000 1.200 18 K CA -0.660 55.523 56.287 -0.172 0.000 1.071 18 K CB 0.119 32.515 32.500 -0.174 0.000 1.366 18 K HN 0.568 nan 8.250 nan 0.000 0.513 19 N N 2.449 121.093 118.700 -0.093 0.000 2.610 19 N HA -0.167 4.577 4.740 0.006 0.000 0.271 19 N C 0.431 175.896 175.510 -0.076 0.000 1.146 19 N CA 1.493 54.500 53.050 -0.070 0.000 0.711 19 N CB -1.105 37.346 38.487 -0.059 0.000 0.883 19 N HN 1.088 nan 8.380 nan 0.000 0.548 20 G N -0.390 108.371 108.800 -0.065 0.000 2.380 20 G HA2 -0.316 3.647 3.960 0.006 0.000 0.298 20 G HA3 -0.316 3.647 3.960 0.006 0.000 0.298 20 G C 0.038 174.895 174.900 -0.071 0.000 0.989 20 G CA 1.460 46.530 45.100 -0.050 0.000 0.836 20 G HN 0.768 nan 8.290 nan 0.000 0.511 21 D N -2.318 118.012 120.400 -0.118 0.000 2.812 21 D HA 0.614 5.257 4.640 0.006 0.000 0.318 21 D C -0.537 175.600 176.300 -0.272 0.000 1.234 21 D CA -0.804 53.099 54.000 -0.162 0.000 0.989 21 D CB 0.559 41.275 40.800 -0.141 0.000 1.442 21 D HN -0.001 nan 8.370 nan 0.000 0.537 22 L N 2.078 123.077 121.223 -0.373 0.000 2.305 22 L HA 0.362 4.706 4.340 0.006 0.000 0.281 22 L C -1.523 174.867 176.870 -0.799 0.000 1.085 22 L CA -1.441 52.965 54.840 -0.724 0.000 0.813 22 L CB 0.963 42.550 42.059 -0.786 0.000 1.157 22 L HN 0.345 nan 8.230 nan 0.000 0.436 23 P HA -0.123 nan 4.420 nan 0.000 0.222 23 P C -1.196 175.757 177.300 -0.579 0.000 1.142 23 P CA 1.037 63.791 63.100 -0.577 0.000 0.788 23 P CB -0.013 31.485 31.700 -0.336 0.000 0.767 24 W N -3.324 117.690 121.300 -0.477 0.000 3.029 24 W HA 0.642 5.306 4.660 0.005 0.000 0.339 24 W C -2.926 173.364 176.519 -0.382 0.000 1.198 24 W CA -3.168 53.722 57.345 -0.757 0.000 1.148 24 W CB -0.930 27.853 29.460 -1.128 0.000 1.451 24 W HN -0.425 nan 8.180 nan 0.000 0.564 25 P HA 0.064 nan 4.420 nan 0.000 0.266 25 P C -2.197 175.170 177.300 0.113 0.000 1.193 25 P CA -0.484 62.626 63.100 0.016 0.000 0.770 25 P CB -0.228 31.498 31.700 0.044 0.000 0.836 26 P HA 0.136 nan 4.420 nan 0.000 0.271 26 P C -0.666 176.752 177.300 0.198 0.000 1.220 26 P CA 0.394 63.657 63.100 0.271 0.000 0.768 26 P CB 0.345 32.273 31.700 0.380 0.000 0.848 27 L N 4.353 125.624 121.223 0.080 0.000 2.321 27 L HA 0.366 4.710 4.340 0.006 0.000 0.272 27 L C 1.866 178.784 176.870 0.082 0.000 1.050 27 L CA -0.595 54.240 54.840 -0.008 0.000 0.893 27 L CB 0.858 42.749 42.059 -0.279 0.000 1.272 27 L HN 0.343 nan 8.230 nan 0.000 0.435 28 R N 1.230 121.856 120.500 0.210 0.000 2.105 28 R HA -0.163 4.180 4.340 0.006 0.000 0.239 28 R C 1.200 177.639 176.300 0.233 0.000 1.135 28 R CA 1.711 57.977 56.100 0.276 0.000 0.967 28 R CB -0.288 30.135 30.300 0.204 0.000 0.861 28 R HN 0.452 nan 8.270 nan 0.000 0.442 29 N N 0.586 119.406 118.700 0.200 0.000 2.396 29 N HA -0.136 4.607 4.740 0.006 0.000 0.180 29 N C 1.376 177.039 175.510 0.254 0.000 1.028 29 N CA 1.064 54.257 53.050 0.239 0.000 0.893 29 N CB -0.182 38.466 38.487 0.268 0.000 0.967 29 N HN 0.414 nan 8.380 nan 0.000 0.440 30 E N 0.267 120.521 120.200 0.091 0.000 2.150 30 E HA -0.077 4.276 4.350 0.006 0.000 0.193 30 E C 1.312 178.005 176.600 0.155 0.000 0.985 30 E CA 0.504 56.895 56.400 -0.015 0.000 0.814 30 E CB -0.037 29.355 29.700 -0.514 0.000 0.752 30 E HN 0.160 nan 8.360 nan 0.000 0.466 31 F N 1.399 121.442 119.950 0.155 0.000 2.113 31 F HA -0.041 4.490 4.527 0.007 0.000 0.297 31 F C 2.571 178.492 175.800 0.201 0.000 1.103 31 F CA 1.059 59.144 58.000 0.140 0.000 1.248 31 F CB -0.420 38.609 39.000 0.049 0.000 0.999 31 F HN -0.026 nan 8.300 nan 0.000 0.475 32 R N -1.185 119.530 120.500 0.359 0.000 2.096 32 R HA -0.233 4.110 4.340 0.006 0.000 0.235 32 R C 2.176 178.598 176.300 0.203 0.000 1.127 32 R CA 1.764 58.005 56.100 0.235 0.000 0.968 32 R CB -1.098 29.314 30.300 0.187 0.000 0.861 32 R HN 0.416 nan 8.270 nan 0.000 0.440 33 Y N 0.760 121.112 120.300 0.088 0.000 2.163 33 Y HA -0.235 4.319 4.550 0.005 0.000 0.288 33 Y C 2.122 177.969 175.900 -0.089 0.000 1.136 33 Y CA 1.338 59.415 58.100 -0.039 0.000 1.147 33 Y CB -0.509 37.889 38.460 -0.102 0.000 0.987 33 Y HN -0.014 nan 8.280 nan 0.000 0.509 34 F N 1.544 121.438 119.950 -0.093 0.000 2.095 34 F HA -0.263 4.267 4.527 0.005 0.000 0.298 34 F C 2.607 178.231 175.800 -0.293 0.000 1.104 34 F CA 2.399 60.257 58.000 -0.237 0.000 1.232 34 F CB -0.836 38.198 39.000 0.056 0.000 0.987 34 F HN 0.276 nan 8.300 nan 0.000 0.475 35 Q N 0.808 120.660 119.800 0.086 0.000 2.061 35 Q HA -0.308 4.035 4.340 0.006 0.000 0.204 35 Q C 2.534 178.362 176.000 -0.286 0.000 0.984 35 Q CA 2.245 58.018 55.803 -0.051 0.000 0.846 35 Q CB -0.531 28.266 28.738 0.098 0.000 0.902 35 Q HN 0.548 nan 8.270 nan 0.000 0.421 36 R N -0.682 119.660 120.500 -0.263 0.000 2.153 36 R HA -0.206 4.138 4.340 0.006 0.000 0.252 36 R C 1.873 177.935 176.300 -0.396 0.000 1.158 36 R CA 2.115 58.048 56.100 -0.279 0.000 0.975 36 R CB -0.106 30.080 30.300 -0.189 0.000 0.871 36 R HN 0.380 nan 8.270 nan 0.000 0.450 37 M N -0.423 118.761 119.600 -0.693 0.000 2.557 37 M HA 0.005 4.489 4.480 0.006 0.000 0.262 37 M C 2.273 177.972 176.300 -1.002 0.000 1.168 37 M CA 1.670 56.454 55.300 -0.860 0.000 1.194 37 M CB -0.321 31.528 32.600 -1.253 0.000 1.311 37 M HN 0.298 nan 8.290 nan 0.000 0.489 38 T N -2.367 111.417 114.554 -1.283 0.000 3.023 38 T HA 0.004 4.357 4.350 0.006 0.000 0.266 38 T C 1.630 176.040 174.700 -0.484 0.000 1.093 38 T CA 1.503 62.872 62.100 -1.219 0.000 1.129 38 T CB -0.468 67.638 68.868 -1.270 0.000 0.899 38 T HN 0.214 nan 8.240 nan 0.000 0.491 39 T N 1.360 115.699 114.554 -0.358 0.000 2.925 39 T HA 0.091 4.445 4.350 0.006 0.000 0.245 39 T C 1.018 175.665 174.700 -0.089 0.000 1.025 39 T CA 0.475 62.481 62.100 -0.157 0.000 1.149 39 T CB -0.678 68.114 68.868 -0.128 0.000 0.866 39 T HN 0.305 nan 8.240 nan 0.000 0.437 40 T N 3.649 118.134 114.554 -0.115 0.000 2.576 40 T HA 0.113 4.466 4.350 0.006 0.000 0.251 40 T C -0.089 174.610 174.700 -0.001 0.000 1.050 40 T CA 0.267 62.334 62.100 -0.055 0.000 1.286 40 T CB -0.399 68.425 68.868 -0.074 0.000 1.028 40 T HN 0.292 nan 8.240 nan 0.000 0.509 41 S N 2.362 118.067 115.700 0.008 0.000 2.521 41 S HA 0.489 4.962 4.470 0.006 0.000 0.295 41 S C 1.284 175.895 174.600 0.017 0.000 1.098 41 S CA -0.464 57.752 58.200 0.025 0.000 0.999 41 S CB 1.487 64.705 63.200 0.031 0.000 1.034 41 S HN 0.602 nan 8.310 nan 0.000 0.483 42 S N 3.464 119.177 115.700 0.022 0.000 2.388 42 S HA 0.095 4.568 4.470 0.006 0.000 0.223 42 S C 0.684 175.290 174.600 0.011 0.000 1.034 42 S CA 0.300 58.509 58.200 0.015 0.000 0.963 42 S CB -0.788 62.423 63.200 0.017 0.000 0.827 42 S HN 0.633 nan 8.310 nan 0.000 0.481 43 V N 2.840 122.762 119.914 0.013 0.000 2.763 43 V HA 0.231 4.354 4.120 0.006 0.000 0.306 43 V C 0.299 176.398 176.094 0.008 0.000 1.059 43 V CA -0.200 62.105 62.300 0.008 0.000 1.138 43 V CB 0.325 32.152 31.823 0.007 0.000 0.940 43 V HN 0.456 nan 8.190 nan 0.000 0.489 44 E N 2.126 122.329 120.200 0.005 0.000 2.191 44 E HA 0.553 4.906 4.350 0.006 0.000 0.278 44 E C 0.798 177.400 176.600 0.004 0.000 0.972 44 E CA 0.574 56.977 56.400 0.004 0.000 0.804 44 E CB 1.110 30.812 29.700 0.003 0.000 1.110 44 E HN 0.905 nan 8.360 nan 0.000 0.394 45 G N 4.161 112.964 108.800 0.004 0.000 2.259 45 G HA2 -0.221 3.742 3.960 0.006 0.000 0.217 45 G HA3 -0.221 3.742 3.960 0.006 0.000 0.217 45 G C -0.133 174.769 174.900 0.004 0.000 1.001 45 G CA -0.040 45.062 45.100 0.003 0.000 0.627 45 G HN 0.465 nan 8.290 nan 0.000 0.501 46 K N 0.634 121.038 120.400 0.006 0.000 2.164 46 K HA 0.649 4.973 4.320 0.006 0.000 0.258 46 K C -0.015 176.594 176.600 0.014 0.000 0.951 46 K CA -0.498 55.795 56.287 0.009 0.000 0.844 46 K CB 1.846 34.352 32.500 0.010 0.000 1.099 46 K HN 0.281 nan 8.250 nan 0.000 0.435 47 Q N 0.958 120.768 119.800 0.017 0.000 2.240 47 Q HA 0.297 4.640 4.340 0.006 0.000 0.260 47 Q C -0.569 175.458 176.000 0.045 0.000 1.018 47 Q CA -0.879 54.940 55.803 0.026 0.000 0.898 47 Q CB 1.294 30.044 28.738 0.020 0.000 1.301 47 Q HN 0.403 nan 8.270 nan 0.000 0.469 48 N N 0.125 118.864 118.700 0.066 0.000 2.476 48 N HA 0.516 5.259 4.740 0.006 0.000 0.276 48 N C -1.454 174.124 175.510 0.113 0.000 1.204 48 N CA -0.461 52.656 53.050 0.112 0.000 0.974 48 N CB 0.782 39.378 38.487 0.182 0.000 1.204 48 N HN 0.335 nan 8.380 nan 0.000 0.543 49 L N 0.344 121.649 121.223 0.136 0.000 2.386 49 L HA 0.580 4.923 4.340 0.006 0.000 0.271 49 L C -1.207 175.773 176.870 0.184 0.000 0.993 49 L CA -0.867 54.055 54.840 0.136 0.000 0.819 49 L CB 1.639 43.748 42.059 0.083 0.000 1.294 49 L HN 0.348 nan 8.230 nan 0.000 0.414 50 V N 2.753 122.784 119.914 0.195 0.000 2.378 50 V HA 0.624 4.747 4.120 0.006 0.000 0.288 50 V C -0.318 175.888 176.094 0.188 0.000 1.016 50 V CA -0.531 61.902 62.300 0.221 0.000 0.840 50 V CB 1.092 33.035 31.823 0.200 0.000 0.994 50 V HN 0.600 nan 8.190 nan 0.000 0.431 51 I N 7.326 127.995 120.570 0.165 0.000 2.336 51 I HA 0.715 4.889 4.170 0.006 0.000 0.292 51 I C 0.174 176.356 176.117 0.108 0.000 0.991 51 I CA -0.141 61.224 61.300 0.109 0.000 1.227 51 I CB 1.547 39.586 38.000 0.066 0.000 1.366 51 I HN 0.945 nan 8.210 nan 0.000 0.466 52 M N 4.306 123.953 119.600 0.078 0.000 2.575 52 M HA 0.854 5.338 4.480 0.006 0.000 0.284 52 M C -0.385 175.928 176.300 0.023 0.000 1.253 52 M CA -0.678 54.665 55.300 0.070 0.000 0.861 52 M CB 1.903 34.594 32.600 0.151 0.000 1.733 52 M HN 0.504 nan 8.290 nan 0.000 0.462 53 G N 0.992 109.798 108.800 0.009 0.000 2.588 53 G HA2 0.289 4.252 3.960 0.006 0.000 0.281 53 G HA3 0.289 4.252 3.960 0.006 0.000 0.281 53 G C 0.094 175.018 174.900 0.040 0.000 1.236 53 G CA -0.360 44.742 45.100 0.003 0.000 0.969 53 G HN 1.058 nan 8.290 nan 0.000 0.504 54 K N -0.176 120.256 120.400 0.053 0.000 1.985 54 K HA -0.071 4.253 4.320 0.006 0.000 0.210 54 K C 2.115 178.860 176.600 0.241 0.000 1.047 54 K CA 1.427 57.788 56.287 0.124 0.000 0.932 54 K CB -0.252 32.343 32.500 0.158 0.000 0.716 54 K HN 0.389 nan 8.250 nan 0.000 0.439 55 K N 0.025 120.539 120.400 0.189 0.000 2.442 55 K HA -0.078 4.246 4.320 0.006 0.000 0.199 55 K C 1.742 178.435 176.600 0.154 0.000 1.044 55 K CA 1.497 57.897 56.287 0.189 0.000 0.941 55 K CB 0.052 32.608 32.500 0.092 0.000 0.759 55 K HN 0.305 nan 8.250 nan 0.000 0.472 56 T N 0.139 114.768 114.554 0.124 0.000 2.983 56 T HA -0.097 4.256 4.350 0.006 0.000 0.250 56 T C 1.180 175.942 174.700 0.103 0.000 1.037 56 T CA 0.189 62.342 62.100 0.088 0.000 1.142 56 T CB -0.140 68.772 68.868 0.073 0.000 0.876 56 T HN 0.450 nan 8.240 nan 0.000 0.455 57 W N 1.580 122.823 121.300 -0.095 0.000 2.317 57 W HA -0.220 4.443 4.660 0.005 0.000 0.318 57 W C 1.349 177.737 176.519 -0.217 0.000 1.227 57 W CA 1.063 58.272 57.345 -0.227 0.000 1.269 57 W CB -0.647 28.581 29.460 -0.387 0.000 1.155 57 W HN 0.213 nan 8.180 nan 0.000 0.484 58 F N 2.089 122.048 119.950 0.014 0.000 2.269 58 F HA -0.221 4.309 4.527 0.005 0.000 0.301 58 F C 2.902 178.626 175.800 -0.126 0.000 1.082 58 F CA 1.939 59.893 58.000 -0.076 0.000 1.360 58 F CB -1.158 37.873 39.000 0.053 0.000 1.041 58 F HN -0.123 nan 8.300 nan 0.000 0.512 59 S N -0.100 115.631 115.700 0.052 0.000 2.383 59 S HA -0.066 4.408 4.470 0.006 0.000 0.227 59 S C 1.053 175.597 174.600 -0.093 0.000 1.026 59 S CA 0.376 58.560 58.200 -0.026 0.000 0.981 59 S CB -0.727 62.451 63.200 -0.036 0.000 0.818 59 S HN 0.211 nan 8.310 nan 0.000 0.472 60 I N 3.961 124.440 120.570 -0.152 0.000 2.494 60 I HA 0.164 4.337 4.170 0.006 0.000 0.289 60 I C -2.399 173.559 176.117 -0.264 0.000 1.106 60 I CA -2.069 59.091 61.300 -0.233 0.000 1.369 60 I CB 0.160 37.964 38.000 -0.327 0.000 1.410 60 I HN -0.039 nan 8.210 nan 0.000 0.523 61 P HA -0.147 nan 4.420 nan 0.000 0.265 61 P C 0.924 178.088 177.300 -0.226 0.000 1.167 61 P CA 0.351 63.337 63.100 -0.189 0.000 0.760 61 P CB 0.496 32.086 31.700 -0.183 0.000 0.783 62 E N 4.172 124.265 120.200 -0.179 0.000 2.114 62 E HA -0.300 4.054 4.350 0.006 0.000 0.199 62 E C 1.706 178.204 176.600 -0.170 0.000 1.008 62 E CA 1.679 57.971 56.400 -0.179 0.000 0.810 62 E CB -0.098 29.547 29.700 -0.092 0.000 0.739 62 E HN 0.433 nan 8.360 nan 0.000 0.456 63 K N 0.337 120.656 120.400 -0.135 0.000 2.059 63 K HA -0.185 4.139 4.320 0.006 0.000 0.212 63 K C 1.009 177.536 176.600 -0.121 0.000 1.050 63 K CA 1.866 58.087 56.287 -0.110 0.000 0.927 63 K CB -0.115 32.322 32.500 -0.104 0.000 0.714 63 K HN 0.042 nan 8.250 nan 0.000 0.447 64 N N 0.900 119.503 118.700 -0.162 0.000 2.276 64 N HA 0.042 4.786 4.740 0.006 0.000 0.212 64 N C -0.528 174.871 175.510 -0.184 0.000 1.127 64 N CA 0.169 53.129 53.050 -0.150 0.000 0.834 64 N CB 0.514 38.904 38.487 -0.160 0.000 1.014 64 N HN 0.166 nan 8.380 nan 0.000 0.491 65 R N 1.690 122.045 120.500 -0.240 0.000 2.294 65 R HA 0.362 4.705 4.340 0.006 0.000 0.319 65 R C -2.293 173.931 176.300 -0.126 0.000 0.984 65 R CA -1.349 54.549 56.100 -0.338 0.000 0.861 65 R CB 1.282 31.163 30.300 -0.698 0.000 1.104 65 R HN 0.047 nan 8.270 nan 0.000 0.451 66 P HA 0.121 nan 4.420 nan 0.000 0.282 66 P C -0.084 177.240 177.300 0.039 0.000 1.249 66 P CA -0.506 62.629 63.100 0.059 0.000 0.806 66 P CB 0.898 32.597 31.700 -0.002 0.000 0.984 67 L N 1.962 123.226 121.223 0.070 0.000 2.678 67 L HA -0.110 4.233 4.340 0.006 0.000 0.285 67 L C 1.413 178.334 176.870 0.085 0.000 1.233 67 L CA 0.290 55.172 54.840 0.070 0.000 0.920 67 L CB -0.371 41.767 42.059 0.131 0.000 1.176 67 L HN 0.506 nan 8.230 nan 0.000 0.495 68 K N 2.836 123.264 120.400 0.048 0.000 2.447 68 K HA 0.246 4.569 4.320 0.006 0.000 0.281 68 K C 0.856 177.483 176.600 0.044 0.000 1.031 68 K CA 0.269 56.582 56.287 0.044 0.000 1.019 68 K CB 0.342 32.852 32.500 0.016 0.000 0.918 68 K HN 0.790 nan 8.250 nan 0.000 0.476 69 G N 2.329 111.159 108.800 0.050 0.000 2.176 69 G HA2 -0.310 3.653 3.960 0.006 0.000 0.252 69 G HA3 -0.310 3.653 3.960 0.006 0.000 0.252 69 G C -0.392 174.531 174.900 0.037 0.000 1.024 69 G CA 0.285 45.405 45.100 0.034 0.000 0.755 69 G HN 0.716 nan 8.290 nan 0.000 0.507 70 R N -1.071 119.473 120.500 0.074 0.000 2.604 70 R HA 0.478 4.821 4.340 0.006 0.000 0.270 70 R C -0.169 176.219 176.300 0.148 0.000 1.052 70 R CA -1.141 55.015 56.100 0.093 0.000 0.902 70 R CB 1.023 31.381 30.300 0.097 0.000 1.233 70 R HN 0.080 nan 8.270 nan 0.000 0.455 71 I N 2.376 123.024 120.570 0.130 0.000 2.496 71 I HA 0.088 4.261 4.170 0.006 0.000 0.285 71 I C 0.315 176.640 176.117 0.348 0.000 1.080 71 I CA -0.129 61.267 61.300 0.160 0.000 1.404 71 I CB 0.216 38.305 38.000 0.150 0.000 1.403 71 I HN 0.448 nan 8.210 nan 0.000 0.539 72 N N 7.033 126.114 118.700 0.634 0.000 2.422 72 N HA 0.349 5.093 4.740 0.006 0.000 0.264 72 N C -0.770 174.874 175.510 0.223 0.000 1.063 72 N CA -0.356 52.898 53.050 0.340 0.000 0.959 72 N CB 1.996 40.621 38.487 0.230 0.000 1.087 72 N HN 0.484 nan 8.380 nan 0.000 0.483 73 L N 3.009 124.331 121.223 0.165 0.000 2.381 73 L HA 0.509 4.853 4.340 0.006 0.000 0.274 73 L C -1.307 175.565 176.870 0.004 0.000 0.988 73 L CA -0.717 54.194 54.840 0.118 0.000 0.824 73 L CB 1.648 43.835 42.059 0.212 0.000 1.263 73 L HN 0.101 nan 8.230 nan 0.000 0.410 74 V N 5.942 125.793 119.914 -0.106 0.000 2.435 74 V HA 0.428 4.551 4.120 0.006 0.000 0.290 74 V C -0.061 175.972 176.094 -0.101 0.000 1.030 74 V CA -0.426 61.769 62.300 -0.174 0.000 0.881 74 V CB 1.686 33.250 31.823 -0.431 0.000 0.983 74 V HN 0.614 nan 8.190 nan 0.000 0.445 75 L N 4.543 125.725 121.223 -0.068 0.000 2.287 75 L HA 0.723 5.067 4.340 0.006 0.000 0.287 75 L C -0.031 176.818 176.870 -0.035 0.000 1.022 75 L CA 0.214 55.029 54.840 -0.041 0.000 0.814 75 L CB 1.624 43.665 42.059 -0.030 0.000 1.217 75 L HN 0.666 nan 8.230 nan 0.000 0.420 76 S N 1.809 117.492 115.700 -0.028 0.000 2.537 76 S HA 0.449 4.922 4.470 0.006 0.000 0.271 76 S C -0.008 174.588 174.600 -0.006 0.000 1.148 76 S CA -0.938 57.256 58.200 -0.011 0.000 0.868 76 S CB 2.296 65.490 63.200 -0.010 0.000 1.115 76 S HN 0.557 nan 8.310 nan 0.000 0.461 77 R N 0.684 121.185 120.500 0.003 0.000 2.432 77 R HA 0.281 4.624 4.340 0.006 0.000 0.260 77 R C 0.623 176.928 176.300 0.007 0.000 0.935 77 R CA 0.087 56.189 56.100 0.003 0.000 1.080 77 R CB 0.461 30.763 30.300 0.003 0.000 1.155 77 R HN 0.670 nan 8.270 nan 0.000 0.531 78 E N 0.202 120.409 120.200 0.012 0.000 2.441 78 E HA 0.164 4.517 4.350 0.006 0.000 0.212 78 E C 0.136 176.746 176.600 0.017 0.000 0.840 78 E CA -0.068 56.341 56.400 0.015 0.000 1.143 78 E CB 0.582 30.296 29.700 0.023 0.000 1.153 78 E HN 0.036 nan 8.360 nan 0.000 0.539 79 L N 0.498 121.731 121.223 0.017 0.000 2.464 79 L HA 0.214 4.558 4.340 0.006 0.000 0.224 79 L C 1.144 178.016 176.870 0.004 0.000 1.219 79 L CA 0.159 55.008 54.840 0.016 0.000 0.831 79 L CB 0.330 42.396 42.059 0.012 0.000 1.284 79 L HN -0.173 nan 8.230 nan 0.000 0.522 80 K N -1.370 119.030 120.400 0.000 0.000 2.443 80 K HA 0.239 4.562 4.320 0.006 0.000 0.200 80 K C -0.219 176.376 176.600 -0.008 0.000 1.278 80 K CA 0.101 56.387 56.287 -0.002 0.000 0.925 80 K CB 0.733 33.234 32.500 0.002 0.000 1.225 80 K HN 0.472 nan 8.250 nan 0.000 0.514 81 E N 1.315 121.506 120.200 -0.015 0.000 2.244 81 E HA 0.293 4.646 4.350 0.006 0.000 0.266 81 E C -2.673 173.893 176.600 -0.057 0.000 0.914 81 E CA -2.379 54.003 56.400 -0.029 0.000 0.794 81 E CB 1.737 31.423 29.700 -0.023 0.000 1.210 81 E HN -0.091 nan 8.360 nan 0.000 0.414 82 P HA 0.202 nan 4.420 nan 0.000 0.278 82 P C -2.548 174.627 177.300 -0.209 0.000 1.238 82 P CA -1.505 61.484 63.100 -0.185 0.000 0.794 82 P CB -0.409 31.158 31.700 -0.222 0.000 0.955 83 P HA -0.030 nan 4.420 nan 0.000 0.264 83 P C 0.077 177.287 177.300 -0.150 0.000 1.179 83 P CA 0.298 63.270 63.100 -0.214 0.000 0.763 83 P CB 0.228 31.582 31.700 -0.578 0.000 0.806 84 Q N 1.507 121.340 119.800 0.055 0.000 2.300 84 Q HA 0.207 4.550 4.340 0.006 0.000 0.280 84 Q C 1.129 177.239 176.000 0.183 0.000 1.033 84 Q CA 1.181 57.030 55.803 0.077 0.000 0.903 84 Q CB -0.350 28.448 28.738 0.100 0.000 1.195 84 Q HN 0.835 nan 8.270 nan 0.000 0.386 85 G N 2.390 111.233 108.800 0.073 0.000 2.254 85 G HA2 -0.276 3.688 3.960 0.006 0.000 0.225 85 G HA3 -0.276 3.688 3.960 0.006 0.000 0.225 85 G C 0.008 174.903 174.900 -0.009 0.000 1.003 85 G CA -0.065 45.091 45.100 0.092 0.000 0.622 85 G HN 0.973 nan 8.290 nan 0.000 0.507 86 A N 0.578 123.303 122.820 -0.159 0.000 2.366 86 A HA 0.663 4.987 4.320 0.006 0.000 0.272 86 A C 1.060 178.301 177.584 -0.571 0.000 1.135 86 A CA 0.371 51.972 52.037 -0.727 0.000 0.804 86 A CB 0.155 18.191 19.000 -1.606 0.000 1.064 86 A HN 0.406 nan 8.150 nan 0.000 0.499 87 H N 1.691 120.573 119.070 -0.314 0.000 2.448 87 H HA 0.189 4.748 4.556 0.005 0.000 0.292 87 H C -0.483 174.337 175.328 -0.847 0.000 1.035 87 H CA 1.122 56.867 56.048 -0.505 0.000 1.349 87 H CB 0.097 29.619 29.762 -0.401 0.000 1.425 87 H HN 0.643 nan 8.280 nan 0.000 0.539 88 F N -0.630 119.292 119.950 -0.047 0.000 2.662 88 F HA 0.395 4.926 4.527 0.006 0.000 0.312 88 F C -0.858 174.857 175.800 -0.142 0.000 1.113 88 F CA -1.169 56.793 58.000 -0.063 0.000 0.951 88 F CB 2.057 41.040 39.000 -0.027 0.000 1.344 88 F HN -0.246 nan 8.300 nan 0.000 0.462 89 L N 1.029 122.334 121.223 0.136 0.000 2.386 89 L HA 0.839 5.183 4.340 0.006 0.000 0.271 89 L C -1.019 175.883 176.870 0.054 0.000 0.993 89 L CA -0.044 54.807 54.840 0.017 0.000 0.819 89 L CB 2.044 44.086 42.059 -0.029 0.000 1.294 89 L HN 0.497 nan 8.230 nan 0.000 0.414 90 S N 3.147 118.853 115.700 0.009 0.000 2.668 90 S HA 0.454 4.927 4.470 0.006 0.000 0.277 90 S C 0.389 174.982 174.600 -0.011 0.000 1.170 90 S CA -0.718 57.482 58.200 -0.000 0.000 0.994 90 S CB 1.354 64.547 63.200 -0.011 0.000 1.051 90 S HN 0.683 nan 8.310 nan 0.000 0.484 91 R N 1.398 121.893 120.500 -0.008 0.000 2.285 91 R HA 0.033 4.377 4.340 0.006 0.000 0.213 91 R C 0.768 177.063 176.300 -0.009 0.000 1.068 91 R CA 0.526 56.621 56.100 -0.008 0.000 1.004 91 R CB -0.506 29.791 30.300 -0.004 0.000 0.873 91 R HN 0.684 nan 8.270 nan 0.000 0.467 92 S N -1.571 114.121 115.700 -0.012 0.000 2.565 92 S HA 0.117 4.591 4.470 0.006 0.000 0.274 92 S C 0.237 174.826 174.600 -0.018 0.000 1.144 92 S CA -0.878 57.315 58.200 -0.013 0.000 0.849 92 S CB 0.843 64.040 63.200 -0.005 0.000 1.103 92 S HN -0.016 nan 8.310 nan 0.000 0.455 93 L N 1.726 122.934 121.223 -0.026 0.000 2.191 93 L HA 0.070 4.414 4.340 0.006 0.000 0.212 93 L C 1.701 178.556 176.870 -0.025 0.000 1.103 93 L CA 2.192 57.006 54.840 -0.044 0.000 0.769 93 L CB -0.789 41.219 42.059 -0.084 0.000 0.908 93 L HN 0.817 nan 8.230 nan 0.000 0.438 94 D N 0.018 120.422 120.400 0.006 0.000 2.097 94 D HA -0.190 4.454 4.640 0.006 0.000 0.197 94 D C 1.658 177.969 176.300 0.019 0.000 0.984 94 D CA 1.623 55.650 54.000 0.046 0.000 0.826 94 D CB -0.289 40.545 40.800 0.056 0.000 0.973 94 D HN 0.649 nan 8.370 nan 0.000 0.460 95 D N 0.946 121.345 120.400 -0.002 0.000 2.234 95 D HA -0.003 4.641 4.640 0.006 0.000 0.205 95 D C 1.906 178.181 176.300 -0.042 0.000 0.962 95 D CA 1.059 55.047 54.000 -0.019 0.000 0.855 95 D CB -0.425 40.363 40.800 -0.021 0.000 0.951 95 D HN 0.113 nan 8.370 nan 0.000 0.500 96 A N 1.183 123.979 122.820 -0.039 0.000 1.873 96 A HA -0.159 4.165 4.320 0.006 0.000 0.218 96 A C 2.376 179.919 177.584 -0.069 0.000 1.193 96 A CA 1.894 53.895 52.037 -0.059 0.000 0.629 96 A CB -1.071 17.905 19.000 -0.039 0.000 0.826 96 A HN 0.341 nan 8.150 nan 0.000 0.447 97 L N -1.182 120.021 121.223 -0.034 0.000 2.141 97 L HA -0.130 4.214 4.340 0.006 0.000 0.209 97 L C 2.510 179.362 176.870 -0.030 0.000 1.094 97 L CA 1.529 56.358 54.840 -0.018 0.000 0.763 97 L CB -0.502 41.579 42.059 0.037 0.000 0.908 97 L HN 0.309 nan 8.230 nan 0.000 0.437 98 K N 0.433 120.815 120.400 -0.030 0.000 2.063 98 K HA -0.196 4.127 4.320 0.006 0.000 0.208 98 K C 2.180 178.741 176.600 -0.065 0.000 1.048 98 K CA 1.377 57.643 56.287 -0.035 0.000 0.928 98 K CB -0.231 32.252 32.500 -0.028 0.000 0.713 98 K HN 0.137 nan 8.250 nan 0.000 0.442 99 L N 0.859 122.021 121.223 -0.102 0.000 2.042 99 L HA -0.222 4.121 4.340 0.006 0.000 0.210 99 L C 2.189 178.951 176.870 -0.181 0.000 1.076 99 L CA 1.681 56.416 54.840 -0.174 0.000 0.749 99 L CB -0.483 41.416 42.059 -0.267 0.000 0.893 99 L HN 0.155 nan 8.230 nan 0.000 0.432 100 T N -0.800 113.666 114.554 -0.147 0.000 2.635 100 T HA -0.219 4.134 4.350 0.006 0.000 0.267 100 T C 1.799 176.453 174.700 -0.077 0.000 1.040 100 T CA 1.654 63.688 62.100 -0.110 0.000 1.156 100 T CB -0.206 68.621 68.868 -0.067 0.000 0.863 100 T HN 0.282 nan 8.240 nan 0.000 0.430 101 E N 0.790 120.953 120.200 -0.060 0.000 2.110 101 E HA 0.009 4.363 4.350 0.006 0.000 0.193 101 E C 1.258 177.831 176.600 -0.045 0.000 0.988 101 E CA 0.506 56.881 56.400 -0.042 0.000 0.804 101 E CB -0.525 29.157 29.700 -0.030 0.000 0.745 101 E HN 0.439 nan 8.360 nan 0.000 0.458 102 Q N 0.337 120.101 119.800 -0.060 0.000 2.394 102 Q HA -0.069 4.274 4.340 0.006 0.000 0.303 102 Q C -1.682 174.291 176.000 -0.044 0.000 1.117 102 Q CA -0.367 55.404 55.803 -0.054 0.000 0.966 102 Q CB 0.372 29.070 28.738 -0.067 0.000 1.275 102 Q HN -0.076 nan 8.270 nan 0.000 0.429 103 P HA -0.326 nan 4.420 nan 0.000 0.229 103 P C 0.370 177.664 177.300 -0.009 0.000 1.147 103 P CA 2.390 65.482 63.100 -0.014 0.000 0.949 103 P CB 0.074 31.770 31.700 -0.007 0.000 0.786 104 E N -1.127 119.069 120.200 -0.006 0.000 2.389 104 E HA 0.029 4.382 4.350 0.006 0.000 0.199 104 E C 2.106 178.705 176.600 -0.002 0.000 0.978 104 E CA 0.238 56.642 56.400 0.008 0.000 0.912 104 E CB -0.907 28.814 29.700 0.035 0.000 0.907 104 E HN 0.267 nan 8.360 nan 0.000 0.494 105 L N 1.006 122.208 121.223 -0.035 0.000 2.376 105 L HA 0.043 4.386 4.340 0.006 0.000 0.219 105 L C 2.510 179.357 176.870 -0.039 0.000 1.133 105 L CA 0.685 55.490 54.840 -0.057 0.000 0.816 105 L CB -0.499 41.468 42.059 -0.154 0.000 0.933 105 L HN 0.147 nan 8.230 nan 0.000 0.449 106 A N 1.044 123.846 122.820 -0.031 0.000 1.842 106 A HA -0.251 4.073 4.320 0.006 0.000 0.217 106 A C 1.973 179.549 177.584 -0.013 0.000 1.206 106 A CA 2.128 54.152 52.037 -0.022 0.000 0.630 106 A CB -0.595 18.394 19.000 -0.018 0.000 0.839 106 A HN 0.421 nan 8.150 nan 0.000 0.447 107 N N -0.344 118.352 118.700 -0.008 0.000 2.331 107 N HA -0.065 4.678 4.740 0.006 0.000 0.180 107 N C 1.626 177.135 175.510 -0.002 0.000 1.019 107 N CA 1.276 54.324 53.050 -0.004 0.000 0.881 107 N CB -0.220 38.266 38.487 -0.002 0.000 0.972 107 N HN 0.590 nan 8.380 nan 0.000 0.435 108 K N 0.353 120.753 120.400 -0.001 0.000 2.067 108 K HA 0.102 4.425 4.320 0.006 0.000 0.203 108 K C 0.410 177.013 176.600 0.004 0.000 1.048 108 K CA 0.198 56.486 56.287 0.003 0.000 0.954 108 K CB -0.008 32.496 32.500 0.007 0.000 0.737 108 K HN -0.118 nan 8.250 nan 0.000 0.444 109 V N 3.160 123.074 119.914 -0.000 0.000 2.509 109 V HA -0.119 4.004 4.120 0.006 0.000 0.297 109 V C 0.762 176.858 176.094 0.003 0.000 1.014 109 V CA 0.727 63.028 62.300 0.002 0.000 1.127 109 V CB 0.727 32.541 31.823 -0.015 0.000 0.925 109 V HN 0.314 nan 8.190 nan 0.000 0.480 110 D N 4.431 124.839 120.400 0.014 0.000 3.012 110 D HA 0.202 4.846 4.640 0.006 0.000 0.284 110 D C 0.549 176.851 176.300 0.002 0.000 1.259 110 D CA 0.725 54.732 54.000 0.012 0.000 1.036 110 D CB 0.369 41.181 40.800 0.022 0.000 1.167 110 D HN 0.478 nan 8.370 nan 0.000 0.429 111 M N 0.249 119.859 119.600 0.015 0.000 2.690 111 M HA 0.408 4.892 4.480 0.006 0.000 0.302 111 M C -1.247 175.030 176.300 -0.039 0.000 1.234 111 M CA -1.234 54.033 55.300 -0.055 0.000 0.853 111 M CB 3.342 35.879 32.600 -0.106 0.000 1.748 111 M HN -0.113 nan 8.290 nan 0.000 0.469 112 V N 0.772 120.597 119.914 -0.149 0.000 2.487 112 V HA 0.623 4.746 4.120 0.006 0.000 0.298 112 V C -2.351 173.601 176.094 -0.236 0.000 1.028 112 V CA -0.222 62.030 62.300 -0.081 0.000 0.860 112 V CB 1.342 33.139 31.823 -0.044 0.000 0.991 112 V HN 0.859 nan 8.190 nan 0.000 0.427 113 W N 5.693 126.994 121.300 0.002 0.000 2.573 113 W HA 0.719 5.382 4.660 0.005 0.000 0.326 113 W C -0.229 176.336 176.519 0.077 0.000 1.049 113 W CA -0.673 56.674 57.345 0.004 0.000 1.220 113 W CB 1.975 31.386 29.460 -0.082 0.000 1.373 113 W HN 0.436 nan 8.180 nan 0.000 0.507 114 I N 4.985 125.806 120.570 0.418 0.000 2.359 114 I HA 0.076 4.250 4.170 0.006 0.000 0.284 114 I C 0.936 177.414 176.117 0.601 0.000 1.018 114 I CA -0.547 60.996 61.300 0.406 0.000 1.173 114 I CB 1.013 39.237 38.000 0.374 0.000 1.326 114 I HN 0.464 nan 8.210 nan 0.000 0.462 115 V N 2.944 123.130 119.914 0.453 0.000 3.354 115 V HA 0.555 4.678 4.120 0.006 0.000 0.258 115 V C 0.899 177.237 176.094 0.406 0.000 1.159 115 V CA 0.781 63.386 62.300 0.509 0.000 1.125 115 V CB -0.566 31.515 31.823 0.430 0.000 0.774 115 V HN 1.013 nan 8.190 nan 0.000 0.464 116 G N -0.737 108.025 108.800 -0.064 0.000 2.466 116 G HA2 0.260 4.223 3.960 0.006 0.000 0.316 116 G HA3 0.260 4.223 3.960 0.006 0.000 0.316 116 G C 0.189 174.886 174.900 -0.338 0.000 1.270 116 G CA -0.241 44.363 45.100 -0.827 0.000 0.982 116 G HN 1.059 nan 8.290 nan 0.000 0.506 117 G N -1.063 107.554 108.800 -0.304 0.000 2.935 117 G HA2 0.448 4.411 3.960 0.006 0.000 0.157 117 G HA3 0.448 4.411 3.960 0.006 0.000 0.157 117 G C 1.742 176.400 174.900 -0.403 0.000 1.712 117 G CA 1.553 46.463 45.100 -0.318 0.000 1.071 117 G HN 1.444 nan 8.290 nan 0.000 0.539 118 S N 0.020 115.657 115.700 -0.105 0.000 2.343 118 S HA -0.100 4.373 4.470 0.006 0.000 0.219 118 S C 2.672 177.241 174.600 -0.053 0.000 1.033 118 S CA 1.740 59.925 58.200 -0.024 0.000 1.014 118 S CB -0.408 62.810 63.200 0.030 0.000 0.915 118 S HN 0.397 nan 8.310 nan 0.000 0.435 119 S N 0.825 116.492 115.700 -0.055 0.000 2.489 119 S HA 0.051 4.524 4.470 0.006 0.000 0.228 119 S C 1.808 176.374 174.600 -0.056 0.000 0.995 119 S CA 0.328 58.504 58.200 -0.041 0.000 0.934 119 S CB -0.097 63.089 63.200 -0.024 0.000 0.771 119 S HN 0.273 nan 8.310 nan 0.000 0.522 120 V N 0.500 120.345 119.914 -0.115 0.000 2.346 120 V HA -0.107 4.016 4.120 0.006 0.000 0.244 120 V C 1.853 177.913 176.094 -0.056 0.000 1.037 120 V CA 1.391 63.617 62.300 -0.123 0.000 1.029 120 V CB -0.801 30.916 31.823 -0.177 0.000 0.663 120 V HN 0.421 nan 8.190 nan 0.000 0.454 121 Y N 0.474 120.782 120.300 0.014 0.000 2.242 121 Y HA -0.129 4.425 4.550 0.006 0.000 0.291 121 Y C 2.441 178.298 175.900 -0.071 0.000 1.137 121 Y CA 1.004 59.101 58.100 -0.005 0.000 1.181 121 Y CB -0.762 37.678 38.460 -0.034 0.000 0.989 121 Y HN 0.127 nan 8.280 nan 0.000 0.527 122 K N 0.848 121.269 120.400 0.034 0.000 2.063 122 K HA -0.184 4.139 4.320 0.006 0.000 0.208 122 K C 1.887 178.494 176.600 0.013 0.000 1.048 122 K CA 1.676 57.962 56.287 -0.002 0.000 0.928 122 K CB -0.298 32.191 32.500 -0.019 0.000 0.713 122 K HN 0.407 nan 8.250 nan 0.000 0.442 123 E N -0.650 119.550 120.200 -0.001 0.000 2.072 123 E HA -0.134 4.220 4.350 0.006 0.000 0.191 123 E C 1.843 178.424 176.600 -0.033 0.000 0.985 123 E CA 0.760 57.149 56.400 -0.017 0.000 0.801 123 E CB -0.151 29.521 29.700 -0.046 0.000 0.750 123 E HN 0.340 nan 8.360 nan 0.000 0.452 124 A N 1.918 124.722 122.820 -0.027 0.000 1.877 124 A HA -0.333 3.990 4.320 0.006 0.000 0.218 124 A C 2.228 179.848 177.584 0.059 0.000 1.301 124 A CA 2.528 54.555 52.037 -0.018 0.000 0.699 124 A CB -0.986 18.093 19.000 0.130 0.000 0.844 124 A HN 0.187 nan 8.150 nan 0.000 0.464 125 M N -0.673 119.001 119.600 0.124 0.000 2.113 125 M HA -0.202 4.282 4.480 0.006 0.000 0.255 125 M C 0.771 177.159 176.300 0.148 0.000 1.073 125 M CA 1.701 57.103 55.300 0.171 0.000 1.091 125 M CB -0.853 31.846 32.600 0.164 0.000 1.309 125 M HN 0.356 nan 8.290 nan 0.000 0.407 126 N N 0.712 119.483 118.700 0.118 0.000 2.581 126 N HA 0.009 4.752 4.740 0.006 0.000 0.230 126 N C -0.620 174.991 175.510 0.168 0.000 1.310 126 N CA 0.472 53.587 53.050 0.108 0.000 0.886 126 N CB -0.586 37.944 38.487 0.073 0.000 1.205 126 N HN 0.426 nan 8.380 nan 0.000 0.488 127 H N 0.185 119.272 119.070 0.030 0.000 2.524 127 H HA 0.268 4.827 4.556 0.005 0.000 0.353 127 H C -2.453 172.877 175.328 0.003 0.000 1.136 127 H CA -1.955 54.104 56.048 0.019 0.000 1.193 127 H CB 2.717 32.498 29.762 0.031 0.000 1.558 127 H HN -0.011 nan 8.280 nan 0.000 0.515 128 P HA 0.299 nan 4.420 nan 0.000 0.291 128 P C -0.453 176.808 177.300 -0.064 0.000 1.378 128 P CA -0.002 63.062 63.100 -0.061 0.000 0.853 128 P CB 1.252 32.901 31.700 -0.085 0.000 1.002 129 G N 2.108 110.886 108.800 -0.037 0.000 2.324 129 G HA2 0.032 3.995 3.960 0.006 0.000 0.293 129 G HA3 0.032 3.995 3.960 0.006 0.000 0.293 129 G C -1.786 173.091 174.900 -0.038 0.000 1.297 129 G CA -0.837 44.257 45.100 -0.010 0.000 0.853 129 G HN 0.503 nan 8.290 nan 0.000 0.535 130 H N -0.322 118.765 119.070 0.028 0.000 3.232 130 H HA 0.523 5.083 4.556 0.007 0.000 0.254 130 H C -0.214 175.148 175.328 0.056 0.000 1.213 130 H CA 0.273 56.343 56.048 0.036 0.000 1.503 130 H CB 0.248 30.026 29.762 0.026 0.000 1.563 130 H HN 0.366 nan 8.280 nan 0.000 0.490 131 L N 5.087 126.310 121.223 -0.001 0.000 2.356 131 L HA 0.394 4.737 4.340 0.006 0.000 0.277 131 L C -1.032 175.944 176.870 0.176 0.000 0.996 131 L CA -0.514 54.403 54.840 0.128 0.000 0.822 131 L CB 1.239 43.394 42.059 0.160 0.000 1.256 131 L HN 0.505 nan 8.230 nan 0.000 0.413 132 K N 5.160 125.681 120.400 0.202 0.000 2.345 132 K HA 0.556 4.880 4.320 0.006 0.000 0.255 132 K C -1.434 175.302 176.600 0.227 0.000 0.934 132 K CA -0.886 55.508 56.287 0.178 0.000 0.801 132 K CB 2.499 35.071 32.500 0.120 0.000 1.137 132 K HN 0.239 nan 8.250 nan 0.000 0.424 133 L N 3.440 124.761 121.223 0.163 0.000 2.262 133 L HA 0.353 4.697 4.340 0.006 0.000 0.288 133 L C -1.202 175.760 176.870 0.154 0.000 1.035 133 L CA -0.242 54.697 54.840 0.165 0.000 0.820 133 L CB 0.176 42.242 42.059 0.011 0.000 1.204 133 L HN 0.483 nan 8.230 nan 0.000 0.424 134 F N 4.401 124.438 119.950 0.145 0.000 2.335 134 F HA 0.363 4.895 4.527 0.007 0.000 0.365 134 F C 0.132 176.024 175.800 0.154 0.000 1.122 134 F CA -0.582 57.530 58.000 0.187 0.000 1.151 134 F CB 0.964 40.129 39.000 0.275 0.000 1.282 134 F HN 0.014 nan 8.300 nan 0.000 0.513 135 V N 3.185 123.243 119.914 0.241 0.000 2.333 135 V HA 0.238 4.361 4.120 0.006 0.000 0.274 135 V C 0.052 176.257 176.094 0.184 0.000 1.028 135 V CA -0.614 61.758 62.300 0.119 0.000 0.851 135 V CB 1.196 33.032 31.823 0.021 0.000 1.000 135 V HN 0.652 nan 8.190 nan 0.000 0.456 136 T N 6.180 120.837 114.554 0.170 0.000 2.794 136 T HA 0.304 4.658 4.350 0.006 0.000 0.304 136 T C 0.285 174.932 174.700 -0.088 0.000 0.973 136 T CA -0.581 61.595 62.100 0.126 0.000 0.972 136 T CB -0.011 68.942 68.868 0.141 0.000 0.952 136 T HN 0.315 nan 8.240 nan 0.000 0.509 137 R N 3.596 124.028 120.500 -0.113 0.000 2.296 137 R HA 0.305 4.648 4.340 0.006 0.000 0.327 137 R C 0.029 176.237 176.300 -0.153 0.000 1.137 137 R CA -1.074 54.951 56.100 -0.124 0.000 1.020 137 R CB -0.329 29.924 30.300 -0.077 0.000 1.110 137 R HN 0.585 nan 8.270 nan 0.000 0.499 138 I N 5.101 125.543 120.570 -0.214 0.000 2.379 138 I HA 0.097 4.271 4.170 0.006 0.000 0.290 138 I C 0.845 176.916 176.117 -0.076 0.000 1.063 138 I CA -0.091 61.069 61.300 -0.233 0.000 1.351 138 I CB 0.515 38.155 38.000 -0.600 0.000 1.410 138 I HN 0.401 nan 8.210 nan 0.000 0.505 139 M N 6.717 126.289 119.600 -0.046 0.000 3.443 139 M HA 0.338 4.822 4.480 0.006 0.000 0.228 139 M C -0.070 176.210 176.300 -0.033 0.000 1.227 139 M CA 0.183 55.460 55.300 -0.038 0.000 1.321 139 M CB -0.194 32.371 32.600 -0.058 0.000 1.134 139 M HN 0.555 nan 8.290 nan 0.000 0.567 140 Q N -0.450 119.332 119.800 -0.031 0.000 2.630 140 Q HA 0.370 4.713 4.340 0.006 0.000 0.295 140 Q C -1.530 174.317 176.000 -0.255 0.000 0.944 140 Q CA -0.885 54.820 55.803 -0.163 0.000 0.766 140 Q CB 2.744 31.356 28.738 -0.211 0.000 1.471 140 Q HN 0.237 nan 8.270 nan 0.000 0.416 141 D N 0.443 120.567 120.400 -0.460 0.000 2.181 141 D HA 0.563 5.206 4.640 0.006 0.000 0.248 141 D C -1.207 174.598 176.300 -0.825 0.000 1.020 141 D CA 0.193 53.991 54.000 -0.337 0.000 0.891 141 D CB 0.991 41.695 40.800 -0.161 0.000 1.187 141 D HN 0.224 nan 8.370 nan 0.000 0.443 142 F N 0.540 120.576 119.950 0.143 0.000 2.588 142 F HA 0.102 4.632 4.527 0.006 0.000 0.318 142 F C 0.447 176.310 175.800 0.106 0.000 1.155 142 F CA -1.071 57.011 58.000 0.136 0.000 0.967 142 F CB 1.395 40.516 39.000 0.201 0.000 1.236 142 F HN 0.148 nan 8.300 nan 0.000 0.455 143 E N 2.130 122.454 120.200 0.206 0.000 2.384 143 E HA 0.499 4.852 4.350 0.006 0.000 0.266 143 E C -1.103 175.553 176.600 0.094 0.000 1.012 143 E CA 0.007 56.491 56.400 0.141 0.000 0.901 143 E CB 1.081 30.840 29.700 0.099 0.000 0.967 143 E HN 0.545 nan 8.360 nan 0.000 0.435 144 S N 2.556 118.268 115.700 0.020 0.000 2.618 144 S HA 0.206 4.679 4.470 0.006 0.000 0.277 144 S C -0.200 174.220 174.600 -0.301 0.000 1.138 144 S CA -0.491 57.586 58.200 -0.205 0.000 0.844 144 S CB 1.564 64.537 63.200 -0.377 0.000 1.127 144 S HN 0.769 nan 8.310 nan 0.000 0.474 145 D N -0.092 120.105 120.400 -0.339 0.000 2.431 145 D HA 0.067 4.711 4.640 0.006 0.000 0.227 145 D C 0.625 176.731 176.300 -0.323 0.000 1.030 145 D CA 0.556 54.429 54.000 -0.212 0.000 0.897 145 D CB -0.159 40.584 40.800 -0.095 0.000 1.058 145 D HN 0.488 nan 8.370 nan 0.000 0.500 146 T N -0.789 113.479 114.554 -0.477 0.000 2.823 146 T HA 0.559 4.912 4.350 0.006 0.000 0.279 146 T C -1.361 173.003 174.700 -0.560 0.000 0.998 146 T CA -0.609 61.301 62.100 -0.317 0.000 0.994 146 T CB 0.563 69.357 68.868 -0.124 0.000 0.960 146 T HN -0.098 nan 8.240 nan 0.000 0.448 147 F N 2.286 122.302 119.950 0.110 0.000 2.631 147 F HA 0.618 5.150 4.527 0.008 0.000 0.328 147 F C -0.359 175.566 175.800 0.208 0.000 1.067 147 F CA -1.485 56.610 58.000 0.158 0.000 0.969 147 F CB 1.209 40.278 39.000 0.115 0.000 1.332 147 F HN 0.534 nan 8.300 nan 0.000 0.490 148 F N 4.827 124.987 119.950 0.350 0.000 2.456 148 F HA 0.384 4.913 4.527 0.004 0.000 0.358 148 F C -1.884 174.022 175.800 0.177 0.000 1.095 148 F CA -2.659 55.477 58.000 0.226 0.000 1.216 148 F CB 0.353 39.436 39.000 0.138 0.000 1.125 148 F HN 0.100 nan 8.300 nan 0.000 0.549 149 P HA -0.010 nan 4.420 nan 0.000 0.271 149 P C -0.708 176.435 177.300 -0.262 0.000 1.220 149 P CA -0.082 62.825 63.100 -0.321 0.000 0.768 149 P CB 0.784 32.284 31.700 -0.334 0.000 0.848 150 E N 3.061 123.226 120.200 -0.058 0.000 2.313 150 E HA 0.187 4.541 4.350 0.006 0.000 0.276 150 E C -0.072 176.534 176.600 0.010 0.000 1.031 150 E CA -0.625 55.788 56.400 0.023 0.000 0.857 150 E CB 0.562 30.279 29.700 0.029 0.000 1.040 150 E HN 0.391 nan 8.360 nan 0.000 0.408 151 I N 1.702 122.297 120.570 0.042 0.000 2.304 151 I HA 0.172 4.345 4.170 0.006 0.000 0.291 151 I C 0.334 176.512 176.117 0.102 0.000 1.018 151 I CA -0.828 60.513 61.300 0.068 0.000 1.260 151 I CB 0.795 38.760 38.000 -0.058 0.000 1.390 151 I HN 0.270 nan 8.210 nan 0.000 0.475 152 D N 7.762 128.246 120.400 0.141 0.000 2.389 152 D HA -0.002 4.642 4.640 0.006 0.000 0.278 152 D C 0.664 177.082 176.300 0.197 0.000 1.398 152 D CA -0.271 53.803 54.000 0.123 0.000 1.090 152 D CB 0.710 41.566 40.800 0.092 0.000 1.108 152 D HN 0.578 nan 8.370 nan 0.000 0.532 153 L N 1.273 122.593 121.223 0.161 0.000 2.713 153 L HA 0.201 4.545 4.340 0.006 0.000 0.245 153 L C 1.050 178.058 176.870 0.230 0.000 1.169 153 L CA 0.334 55.324 54.840 0.249 0.000 0.962 153 L CB -0.863 41.262 42.059 0.110 0.000 1.161 153 L HN 0.212 nan 8.230 nan 0.000 0.427 154 E N -0.070 120.221 120.200 0.152 0.000 2.474 154 E HA 0.026 4.380 4.350 0.006 0.000 0.195 154 E C 0.988 177.634 176.600 0.076 0.000 1.039 154 E CA 0.055 56.517 56.400 0.104 0.000 0.881 154 E CB 0.137 29.875 29.700 0.063 0.000 0.970 154 E HN 0.485 nan 8.360 nan 0.000 0.486 155 K N -0.002 120.451 120.400 0.087 0.000 2.372 155 K HA 0.167 4.490 4.320 0.006 0.000 0.200 155 K C -0.747 175.689 176.600 -0.273 0.000 1.022 155 K CA 0.082 56.318 56.287 -0.084 0.000 1.125 155 K CB 0.476 32.904 32.500 -0.121 0.000 0.855 155 K HN 0.002 nan 8.250 nan 0.000 0.524 156 Y N 0.296 120.643 120.300 0.079 0.000 2.562 156 Y HA 0.383 4.934 4.550 0.003 0.000 0.343 156 Y C -0.266 175.700 175.900 0.110 0.000 1.025 156 Y CA -1.190 56.982 58.100 0.119 0.000 1.082 156 Y CB 1.459 40.074 38.460 0.257 0.000 1.264 156 Y HN -0.353 nan 8.280 nan 0.000 0.478 157 K N 2.860 123.408 120.400 0.246 0.000 2.159 157 K HA 0.549 4.872 4.320 0.006 0.000 0.266 157 K C -1.415 175.188 176.600 0.004 0.000 0.975 157 K CA -0.957 55.395 56.287 0.108 0.000 0.865 157 K CB 1.414 33.947 32.500 0.055 0.000 1.087 157 K HN 0.506 nan 8.250 nan 0.000 0.446 158 L N 1.368 122.526 121.223 -0.109 0.000 2.272 158 L HA 0.405 4.749 4.340 0.006 0.000 0.284 158 L C -0.581 176.172 176.870 -0.195 0.000 1.045 158 L CA -0.617 54.006 54.840 -0.362 0.000 0.842 158 L CB 0.149 41.949 42.059 -0.430 0.000 1.224 158 L HN 0.389 nan 8.230 nan 0.000 0.430 159 L N 5.320 126.428 121.223 -0.192 0.000 2.462 159 L HA 0.236 4.579 4.340 0.006 0.000 0.272 159 L C -0.912 175.917 176.870 -0.069 0.000 1.166 159 L CA -1.316 53.482 54.840 -0.069 0.000 0.880 159 L CB 0.440 42.498 42.059 -0.002 0.000 1.142 159 L HN 0.486 nan 8.230 nan 0.000 0.473 160 P HA -0.113 nan 4.420 nan 0.000 0.218 160 P C -0.325 176.977 177.300 0.003 0.000 1.149 160 P CA 1.196 64.282 63.100 -0.024 0.000 0.817 160 P CB 0.228 31.922 31.700 -0.010 0.000 0.785 161 E N -1.802 118.415 120.200 0.028 0.000 2.292 161 E HA 0.433 4.786 4.350 0.006 0.000 0.272 161 E C -1.542 175.129 176.600 0.118 0.000 0.881 161 E CA -0.939 55.498 56.400 0.061 0.000 0.754 161 E CB 1.804 31.523 29.700 0.032 0.000 1.201 161 E HN -0.058 nan 8.360 nan 0.000 0.425 162 Y N 1.706 122.017 120.300 0.019 0.000 2.536 162 Y HA 0.362 4.915 4.550 0.005 0.000 0.347 162 Y C -2.525 173.425 175.900 0.083 0.000 1.000 162 Y CA -2.380 55.743 58.100 0.038 0.000 1.051 162 Y CB 2.324 40.792 38.460 0.013 0.000 1.259 162 Y HN 0.381 nan 8.280 nan 0.000 0.468 163 P HA 0.165 nan 4.420 nan 0.000 0.254 163 P C -0.039 177.286 177.300 0.041 0.000 1.186 163 P CA 1.988 64.940 63.100 -0.247 0.000 0.868 163 P CB -0.050 31.347 31.700 -0.505 0.000 0.856 164 G N 1.822 110.677 108.800 0.090 0.000 2.171 164 G HA2 -0.155 3.808 3.960 0.006 0.000 0.238 164 G HA3 -0.155 3.808 3.960 0.006 0.000 0.238 164 G C -0.099 174.932 174.900 0.218 0.000 1.039 164 G CA -0.422 44.761 45.100 0.139 0.000 0.759 164 G HN 0.491 nan 8.290 nan 0.000 0.501 165 V N 0.942 120.992 119.914 0.227 0.000 2.577 165 V HA 0.580 4.704 4.120 0.006 0.000 0.303 165 V C 0.527 176.751 176.094 0.216 0.000 1.042 165 V CA -1.216 61.239 62.300 0.258 0.000 0.872 165 V CB 1.703 33.746 31.823 0.367 0.000 0.998 165 V HN 0.371 nan 8.190 nan 0.000 0.423 166 L N 3.771 125.136 121.223 0.237 0.000 2.540 166 L HA 0.144 4.487 4.340 0.006 0.000 0.276 166 L C 1.445 178.455 176.870 0.234 0.000 1.212 166 L CA 1.008 55.994 54.840 0.243 0.000 0.893 166 L CB 0.204 42.443 42.059 0.301 0.000 1.138 166 L HN 0.877 nan 8.230 nan 0.000 0.491 167 S N -0.769 115.005 115.700 0.124 0.000 2.512 167 S HA 0.113 4.586 4.470 0.006 0.000 0.216 167 S C 0.274 174.887 174.600 0.021 0.000 1.006 167 S CA -0.223 58.024 58.200 0.079 0.000 0.915 167 S CB -0.209 63.025 63.200 0.057 0.000 0.824 167 S HN 0.738 nan 8.310 nan 0.000 0.497 168 D N 1.490 121.888 120.400 -0.002 0.000 2.217 168 D HA 0.363 5.006 4.640 0.006 0.000 0.248 168 D C -0.126 176.096 176.300 -0.129 0.000 1.008 168 D CA -0.880 53.087 54.000 -0.055 0.000 0.914 168 D CB 1.324 42.096 40.800 -0.047 0.000 1.182 168 D HN -0.027 nan 8.370 nan 0.000 0.451 169 V N 1.940 121.754 119.914 -0.166 0.000 2.583 169 V HA -0.076 4.048 4.120 0.006 0.000 0.302 169 V C 0.476 176.380 176.094 -0.317 0.000 1.033 169 V CA 0.323 62.471 62.300 -0.254 0.000 1.194 169 V CB -0.412 31.299 31.823 -0.186 0.000 0.879 169 V HN 0.435 nan 8.190 nan 0.000 0.482 170 Q N 4.122 123.601 119.800 -0.534 0.000 2.241 170 Q HA 0.470 4.813 4.340 0.006 0.000 0.254 170 Q C -0.140 175.391 176.000 -0.780 0.000 0.917 170 Q CA -0.193 55.190 55.803 -0.700 0.000 0.919 170 Q CB 2.017 30.053 28.738 -1.171 0.000 1.237 170 Q HN 0.770 nan 8.270 nan 0.000 0.434 171 E N 2.104 122.025 120.200 -0.465 0.000 2.279 171 E HA 0.239 4.593 4.350 0.006 0.000 0.252 171 E C -1.239 175.292 176.600 -0.114 0.000 0.894 171 E CA -0.091 56.146 56.400 -0.273 0.000 0.785 171 E CB 1.135 30.746 29.700 -0.149 0.000 1.237 171 E HN 0.533 nan 8.360 nan 0.000 0.418 172 E N 2.800 123.006 120.200 0.010 0.000 2.212 172 E HA 0.236 4.589 4.350 0.006 0.000 0.268 172 E C -0.758 175.907 176.600 0.109 0.000 0.902 172 E CA -0.649 55.822 56.400 0.119 0.000 0.779 172 E CB 1.093 30.959 29.700 0.277 0.000 1.172 172 E HN 0.365 nan 8.360 nan 0.000 0.409 173 K N 1.877 122.325 120.400 0.080 0.000 3.177 173 K HA -0.293 4.030 4.320 0.006 0.000 0.266 173 K C 0.588 177.230 176.600 0.069 0.000 0.937 173 K CA 0.677 57.006 56.287 0.071 0.000 0.702 173 K CB -1.532 31.013 32.500 0.076 0.000 1.365 173 K HN 1.015 nan 8.250 nan 0.000 0.466 174 G N -0.643 108.187 108.800 0.050 0.000 2.205 174 G HA2 -0.329 3.634 3.960 0.006 0.000 0.269 174 G HA3 -0.329 3.634 3.960 0.006 0.000 0.269 174 G C 0.290 175.224 174.900 0.058 0.000 0.977 174 G CA 0.842 45.968 45.100 0.043 0.000 0.652 174 G HN 0.415 nan 8.290 nan 0.000 0.539 175 I N -0.024 120.594 120.570 0.081 0.000 2.664 175 I HA 0.571 4.744 4.170 0.006 0.000 0.308 175 I C 0.178 176.328 176.117 0.056 0.000 0.984 175 I CA -0.663 60.702 61.300 0.108 0.000 1.213 175 I CB 1.436 39.522 38.000 0.143 0.000 1.379 175 I HN -0.222 nan 8.210 nan 0.000 0.501 176 K N 4.519 124.934 120.400 0.024 0.000 2.463 176 K HA 0.472 4.795 4.320 0.006 0.000 0.255 176 K C -1.486 175.064 176.600 -0.084 0.000 0.942 176 K CA -0.629 55.596 56.287 -0.103 0.000 0.814 176 K CB 2.004 34.440 32.500 -0.106 0.000 1.122 176 K HN 0.550 nan 8.250 nan 0.000 0.425 177 Y N -0.495 119.646 120.300 -0.264 0.000 2.609 177 Y HA 0.666 5.219 4.550 0.005 0.000 0.342 177 Y C -0.654 174.958 175.900 -0.479 0.000 1.058 177 Y CA -1.372 56.504 58.100 -0.374 0.000 1.055 177 Y CB 1.501 39.680 38.460 -0.469 0.000 1.292 177 Y HN 0.408 nan 8.280 nan 0.000 0.476 178 K N 0.963 121.146 120.400 -0.363 0.000 2.498 178 K HA 0.676 5.000 4.320 0.006 0.000 0.254 178 K C -2.205 174.134 176.600 -0.434 0.000 0.933 178 K CA -0.675 55.338 56.287 -0.458 0.000 0.806 178 K CB 1.817 34.177 32.500 -0.234 0.000 1.301 178 K HN 0.530 nan 8.250 nan 0.000 0.432 179 F N 1.389 121.316 119.950 -0.039 0.000 2.408 179 F HA 0.402 4.932 4.527 0.005 0.000 0.344 179 F C -0.000 175.795 175.800 -0.008 0.000 1.112 179 F CA -0.538 57.447 58.000 -0.025 0.000 1.096 179 F CB 1.391 40.362 39.000 -0.049 0.000 1.129 179 F HN 0.462 nan 8.300 nan 0.000 0.486 180 E N 1.762 122.067 120.200 0.175 0.000 2.266 180 E HA 0.604 4.958 4.350 0.006 0.000 0.268 180 E C -1.428 175.141 176.600 -0.051 0.000 0.879 180 E CA -1.215 55.202 56.400 0.029 0.000 0.762 180 E CB 3.213 32.947 29.700 0.058 0.000 1.199 180 E HN 0.451 nan 8.360 nan 0.000 0.422 181 V N 2.429 122.173 119.914 -0.283 0.000 2.604 181 V HA 0.528 4.652 4.120 0.006 0.000 0.305 181 V C -1.780 174.015 176.094 -0.498 0.000 1.043 181 V CA -0.382 61.663 62.300 -0.426 0.000 0.888 181 V CB 0.731 32.020 31.823 -0.889 0.000 0.995 181 V HN 0.590 nan 8.190 nan 0.000 0.429 182 Y N 3.591 123.768 120.300 -0.207 0.000 2.457 182 Y HA 0.796 5.348 4.550 0.003 0.000 0.333 182 Y C 0.353 176.293 175.900 0.067 0.000 1.119 182 Y CA -0.476 57.590 58.100 -0.056 0.000 1.143 182 Y CB 2.026 40.376 38.460 -0.183 0.000 1.230 182 Y HN 0.809 nan 8.280 nan 0.000 0.469 183 E N 1.184 121.602 120.200 0.363 0.000 2.433 183 E HA 0.685 5.039 4.350 0.006 0.000 0.273 183 E C -1.780 174.921 176.600 0.167 0.000 0.950 183 E CA -1.145 55.400 56.400 0.241 0.000 0.796 183 E CB 2.307 32.075 29.700 0.112 0.000 1.330 183 E HN 0.539 nan 8.360 nan 0.000 0.455 184 K N 0.715 121.061 120.400 -0.090 0.000 2.600 184 K HA 0.355 4.679 4.320 0.006 0.000 0.262 184 K C -2.011 174.358 176.600 -0.385 0.000 0.935 184 K CA -0.617 55.486 56.287 -0.308 0.000 0.866 184 K CB 0.919 33.082 32.500 -0.562 0.000 1.354 184 K HN 0.352 nan 8.250 nan 0.000 0.419 185 N N 2.071 120.584 118.700 -0.312 0.000 2.707 185 N HA 0.201 4.944 4.740 0.006 0.000 0.249 185 N C -1.881 173.534 175.510 -0.157 0.000 1.299 185 N CA -0.458 52.423 53.050 -0.282 0.000 0.769 185 N CB 0.677 39.038 38.487 -0.210 0.000 1.236 185 N HN 0.790 nan 8.380 nan 0.000 0.524 186 D N 0.000 120.309 120.400 -0.151 0.000 6.856 186 D HA 0.000 4.643 4.640 0.006 0.000 0.175 186 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 186 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683