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 1lpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PADLSGTWTL LSSDNFEGYM LALGIDFATR KIAKLLKPQK VIEQNGDSFT DATA SEQUENCE IHTNSSLRNY FVKFKVGEEF DEDNRGLDNR KCKSLVIWDN DRLTCIQKGE DATA SEQUENCE KKNRGWTHWI EGDKLHLEMF CEGQVCKQTF QRA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.899 177.300 -0.668 0.000 1.155 1 P CA 0.000 62.272 63.100 -1.380 0.000 0.800 1 P CB 0.000 30.958 31.700 -1.237 0.000 0.726 2 A N 0.010 122.514 122.820 -0.526 0.000 2.572 2 A HA 0.628 4.919 4.320 -0.049 0.000 0.295 2 A C -1.673 176.031 177.584 0.200 0.000 1.072 2 A CA -0.483 51.542 52.037 -0.020 0.000 0.691 2 A CB 1.582 20.661 19.000 0.131 0.000 1.291 2 A HN 0.510 nan 8.150 nan 0.000 0.404 3 D N 1.472 121.975 120.400 0.172 0.000 2.316 3 D HA 0.414 5.025 4.640 -0.049 0.000 0.245 3 D C 0.220 176.679 176.300 0.266 0.000 1.171 3 D CA 0.079 54.203 54.000 0.206 0.000 0.856 3 D CB 0.854 41.731 40.800 0.128 0.000 1.090 3 D HN 0.432 nan 8.370 nan 0.000 0.476 4 L N 2.560 123.980 121.223 0.329 0.000 2.808 4 L HA 0.083 4.394 4.340 -0.049 0.000 0.246 4 L C 1.180 178.248 176.870 0.329 0.000 1.153 4 L CA -0.297 54.714 54.840 0.285 0.000 0.956 4 L CB 0.108 42.325 42.059 0.264 0.000 1.270 4 L HN 0.242 nan 8.230 nan 0.000 0.528 5 S N 0.141 116.006 115.700 0.276 0.000 2.584 5 S HA 0.653 5.093 4.470 -0.049 0.000 0.270 5 S C 0.392 175.135 174.600 0.239 0.000 1.346 5 S CA 0.279 58.608 58.200 0.216 0.000 1.018 5 S CB 1.453 64.697 63.200 0.074 0.000 0.899 5 S HN 0.387 nan 8.310 nan 0.000 0.542 6 G N 0.287 109.140 108.800 0.088 0.000 2.353 6 G HA2 0.283 4.214 3.960 -0.049 0.000 0.424 6 G HA3 0.283 4.214 3.960 -0.049 0.000 0.424 6 G C -0.926 173.771 174.900 -0.338 0.000 1.320 6 G CA -0.645 44.316 45.100 -0.232 0.000 0.995 6 G HN 0.918 nan 8.290 nan 0.000 0.580 7 T N 0.786 115.030 114.554 -0.516 0.000 2.767 7 T HA 0.610 4.931 4.350 -0.049 0.000 0.284 7 T C -0.938 173.443 174.700 -0.531 0.000 0.973 7 T CA 0.216 62.121 62.100 -0.325 0.000 0.996 7 T CB 0.615 69.363 68.868 -0.200 0.000 0.927 7 T HN 0.466 nan 8.240 nan 0.000 0.456 8 W N 1.307 122.583 121.300 -0.040 0.000 2.736 8 W HA 0.569 5.179 4.660 -0.082 0.000 0.335 8 W C 0.241 176.855 176.519 0.158 0.000 1.059 8 W CA -0.827 56.533 57.345 0.025 0.000 1.226 8 W CB 1.574 30.965 29.460 -0.114 0.000 1.416 8 W HN 0.439 nan 8.180 nan 0.000 0.505 9 T N 3.853 118.671 114.554 0.440 0.000 2.807 9 T HA 0.332 4.653 4.350 -0.049 0.000 0.279 9 T C -0.795 174.045 174.700 0.235 0.000 0.993 9 T CA -0.756 61.519 62.100 0.292 0.000 0.970 9 T CB 0.552 69.492 68.868 0.120 0.000 0.950 9 T HN 0.461 nan 8.240 nan 0.000 0.441 10 L N 6.427 127.663 121.223 0.022 0.000 2.534 10 L HA 0.152 4.462 4.340 -0.049 0.000 0.271 10 L C 0.409 177.092 176.870 -0.312 0.000 1.178 10 L CA 0.247 54.783 54.840 -0.507 0.000 0.907 10 L CB 0.466 42.250 42.059 -0.458 0.000 1.164 10 L HN 0.860 nan 8.230 nan 0.000 0.482 11 L N 4.956 125.963 121.223 -0.361 0.000 2.269 11 L HA 0.187 4.498 4.340 -0.049 0.000 0.200 11 L C 0.791 177.535 176.870 -0.210 0.000 1.069 11 L CA 0.944 55.663 54.840 -0.202 0.000 0.804 11 L CB 0.207 42.184 42.059 -0.137 0.000 0.987 11 L HN 0.808 nan 8.230 nan 0.000 0.468 12 S N -1.684 113.844 115.700 -0.286 0.000 2.540 12 S HA 0.700 5.141 4.470 -0.049 0.000 0.275 12 S C -0.524 173.921 174.600 -0.259 0.000 1.123 12 S CA -0.481 57.591 58.200 -0.214 0.000 0.907 12 S CB 1.673 64.785 63.200 -0.147 0.000 1.081 12 S HN 0.158 nan 8.310 nan 0.000 0.476 13 S N 0.761 116.353 115.700 -0.181 0.000 2.600 13 S HA 0.761 5.202 4.470 -0.049 0.000 0.300 13 S C -2.132 172.437 174.600 -0.051 0.000 1.087 13 S CA -0.438 57.666 58.200 -0.159 0.000 0.965 13 S CB 1.593 64.683 63.200 -0.183 0.000 1.089 13 S HN 0.858 nan 8.310 nan 0.000 0.496 14 D N 1.707 122.110 120.400 0.005 0.000 2.738 14 D HA 0.252 4.862 4.640 -0.049 0.000 0.218 14 D C -0.602 175.759 176.300 0.102 0.000 1.345 14 D CA -0.107 53.923 54.000 0.049 0.000 0.943 14 D CB 0.339 41.160 40.800 0.035 0.000 1.514 14 D HN 0.884 nan 8.370 nan 0.000 0.585 15 N N 3.323 122.094 118.700 0.119 0.000 2.780 15 N HA -0.277 4.434 4.740 -0.049 0.000 0.248 15 N C 0.041 175.679 175.510 0.214 0.000 1.102 15 N CA 0.156 53.288 53.050 0.136 0.000 0.697 15 N CB -0.810 37.748 38.487 0.117 0.000 1.028 15 N HN 0.314 nan 8.380 nan 0.000 0.554 16 F N 1.405 121.393 119.950 0.063 0.000 2.186 16 F HA -0.031 4.468 4.527 -0.047 0.000 0.299 16 F C 2.344 178.228 175.800 0.139 0.000 1.090 16 F CA 1.876 59.934 58.000 0.098 0.000 1.307 16 F CB -0.195 38.839 39.000 0.055 0.000 1.019 16 F HN 0.266 nan 8.300 nan 0.000 0.489 17 E N 0.313 120.532 120.200 0.032 0.000 2.077 17 E HA -0.148 4.173 4.350 -0.049 0.000 0.193 17 E C 2.409 178.959 176.600 -0.082 0.000 0.989 17 E CA 1.289 57.635 56.400 -0.089 0.000 0.800 17 E CB -0.754 28.938 29.700 -0.013 0.000 0.746 17 E HN 0.474 nan 8.360 nan 0.000 0.452 18 G N 0.021 108.823 108.800 0.003 0.000 2.418 18 G HA2 -0.306 3.624 3.960 -0.049 0.000 0.217 18 G HA3 -0.306 3.624 3.960 -0.049 0.000 0.217 18 G C 1.508 176.410 174.900 0.004 0.000 1.158 18 G CA 0.891 45.996 45.100 0.007 0.000 0.771 18 G HN 0.389 nan 8.290 nan 0.000 0.545 19 Y N 1.194 121.457 120.300 -0.063 0.000 2.128 19 Y HA -0.139 4.383 4.550 -0.047 0.000 0.284 19 Y C 2.883 178.696 175.900 -0.146 0.000 1.154 19 Y CA 1.988 60.051 58.100 -0.062 0.000 1.149 19 Y CB -0.218 38.241 38.460 -0.002 0.000 0.976 19 Y HN 0.151 nan 8.280 nan 0.000 0.505 20 M N -0.676 118.712 119.600 -0.354 0.000 2.159 20 M HA -0.219 4.231 4.480 -0.049 0.000 0.263 20 M C 2.212 178.334 176.300 -0.296 0.000 1.063 20 M CA 1.547 56.595 55.300 -0.420 0.000 1.110 20 M CB -0.518 31.817 32.600 -0.442 0.000 1.374 20 M HN 0.332 nan 8.290 nan 0.000 0.411 21 L N 0.017 121.109 121.223 -0.217 0.000 2.012 21 L HA -0.189 4.121 4.340 -0.049 0.000 0.210 21 L C 2.848 179.622 176.870 -0.160 0.000 1.073 21 L CA 1.298 56.044 54.840 -0.157 0.000 0.748 21 L CB -0.850 41.138 42.059 -0.118 0.000 0.891 21 L HN 0.304 nan 8.230 nan 0.000 0.431 22 A N -0.242 122.469 122.820 -0.183 0.000 1.978 22 A HA -0.164 4.127 4.320 -0.049 0.000 0.220 22 A C 2.201 179.661 177.584 -0.208 0.000 1.170 22 A CA 1.399 53.335 52.037 -0.167 0.000 0.636 22 A CB -0.585 18.326 19.000 -0.149 0.000 0.810 22 A HN 0.412 nan 8.150 nan 0.000 0.448 23 L N -1.828 119.211 121.223 -0.306 0.000 2.240 23 L HA 0.124 4.435 4.340 -0.049 0.000 0.211 23 L C 1.671 178.444 176.870 -0.161 0.000 1.106 23 L CA 0.718 55.398 54.840 -0.267 0.000 0.793 23 L CB -0.312 41.531 42.059 -0.361 0.000 0.927 23 L HN 0.613 nan 8.230 nan 0.000 0.446 24 G N 0.671 109.384 108.800 -0.144 0.000 2.140 24 G HA2 -0.192 3.738 3.960 -0.049 0.000 0.211 24 G HA3 -0.192 3.738 3.960 -0.049 0.000 0.211 24 G C 0.090 174.948 174.900 -0.071 0.000 1.013 24 G CA -0.560 44.485 45.100 -0.092 0.000 0.705 24 G HN 0.096 nan 8.290 nan 0.000 0.508 25 I N 2.331 122.847 120.570 -0.089 0.000 2.496 25 I HA 0.202 4.343 4.170 -0.049 0.000 0.285 25 I C 0.946 177.054 176.117 -0.016 0.000 1.080 25 I CA -0.764 60.507 61.300 -0.049 0.000 1.404 25 I CB 0.420 38.379 38.000 -0.068 0.000 1.403 25 I HN 0.462 nan 8.210 nan 0.000 0.539 26 D N 5.494 125.908 120.400 0.024 0.000 2.361 26 D HA -0.092 4.519 4.640 -0.049 0.000 0.239 26 D C 1.132 177.519 176.300 0.145 0.000 1.200 26 D CA -0.319 53.723 54.000 0.069 0.000 0.915 26 D CB 1.096 41.938 40.800 0.071 0.000 1.170 26 D HN 0.573 nan 8.370 nan 0.000 0.444 27 F N 0.695 120.635 119.950 -0.016 0.000 2.063 27 F HA -0.309 4.188 4.527 -0.050 0.000 0.298 27 F C 2.527 178.327 175.800 -0.001 0.000 1.109 27 F CA 1.692 59.686 58.000 -0.011 0.000 1.212 27 F CB -0.076 38.920 39.000 -0.007 0.000 0.973 27 F HN 0.518 nan 8.300 nan 0.000 0.480 28 A N -0.037 122.855 122.820 0.120 0.000 1.873 28 A HA -0.262 4.029 4.320 -0.049 0.000 0.218 28 A C 2.034 179.651 177.584 0.055 0.000 1.193 28 A CA 2.605 54.631 52.037 -0.019 0.000 0.629 28 A CB -1.467 17.511 19.000 -0.038 0.000 0.826 28 A HN 0.478 nan 8.150 nan 0.000 0.447 29 T N -0.504 114.098 114.554 0.080 0.000 2.746 29 T HA -0.116 4.204 4.350 -0.049 0.000 0.267 29 T C 2.035 176.799 174.700 0.107 0.000 1.039 29 T CA 1.422 63.574 62.100 0.086 0.000 1.142 29 T CB -0.236 68.679 68.868 0.080 0.000 0.866 29 T HN 0.482 nan 8.240 nan 0.000 0.444 30 R N 0.675 121.241 120.500 0.111 0.000 2.092 30 R HA -0.000 4.310 4.340 -0.049 0.000 0.231 30 R C 2.489 178.875 176.300 0.143 0.000 1.119 30 R CA 0.981 57.133 56.100 0.087 0.000 0.970 30 R CB -0.164 30.161 30.300 0.041 0.000 0.864 30 R HN 0.139 nan 8.270 nan 0.000 0.440 31 K N 1.063 121.580 120.400 0.195 0.000 2.057 31 K HA -0.038 4.253 4.320 -0.049 0.000 0.207 31 K C 1.818 178.495 176.600 0.129 0.000 1.049 31 K CA 1.244 57.641 56.287 0.184 0.000 0.931 31 K CB -0.124 32.474 32.500 0.163 0.000 0.714 31 K HN 0.107 nan 8.250 nan 0.000 0.440 32 I N -0.332 120.304 120.570 0.109 0.000 2.286 32 I HA -0.177 3.964 4.170 -0.049 0.000 0.245 32 I C 2.161 178.361 176.117 0.138 0.000 1.104 32 I CA 0.995 62.353 61.300 0.098 0.000 1.397 32 I CB -0.341 37.703 38.000 0.074 0.000 1.072 32 I HN 0.116 nan 8.210 nan 0.000 0.417 33 A N 1.525 124.457 122.820 0.186 0.000 1.902 33 A HA -0.238 4.053 4.320 -0.049 0.000 0.217 33 A C 2.344 180.145 177.584 0.363 0.000 1.181 33 A CA 1.827 54.040 52.037 0.294 0.000 0.623 33 A CB -0.534 18.692 19.000 0.376 0.000 0.818 33 A HN 0.389 nan 8.150 nan 0.000 0.443 34 K N 0.372 120.971 120.400 0.332 0.000 2.442 34 K HA 0.014 4.304 4.320 -0.049 0.000 0.198 34 K C 1.128 177.829 176.600 0.168 0.000 1.042 34 K CA 1.104 57.587 56.287 0.327 0.000 0.958 34 K CB -0.362 32.291 32.500 0.256 0.000 0.766 34 K HN 0.514 nan 8.250 nan 0.000 0.474 35 L N 1.267 122.568 121.223 0.129 0.000 2.607 35 L HA 0.244 4.555 4.340 -0.049 0.000 0.228 35 L C 0.661 177.562 176.870 0.050 0.000 1.123 35 L CA -0.241 54.645 54.840 0.075 0.000 0.890 35 L CB 0.104 42.203 42.059 0.067 0.000 1.103 35 L HN 0.026 nan 8.230 nan 0.000 0.468 36 L N 0.153 121.409 121.223 0.056 0.000 2.421 36 L HA 0.293 4.603 4.340 -0.049 0.000 0.263 36 L C 0.402 177.257 176.870 -0.025 0.000 1.122 36 L CA -0.399 54.458 54.840 0.027 0.000 0.804 36 L CB 0.715 42.807 42.059 0.055 0.000 1.150 36 L HN -0.087 nan 8.230 nan 0.000 0.457 37 K N 2.453 122.842 120.400 -0.019 0.000 2.877 37 K HA 0.314 4.604 4.320 -0.049 0.000 0.176 37 K C -2.389 174.212 176.600 0.002 0.000 1.075 37 K CA -1.538 54.724 56.287 -0.041 0.000 0.939 37 K CB 0.713 33.194 32.500 -0.031 0.000 1.237 37 K HN 0.332 nan 8.250 nan 0.000 0.607 38 P HA 0.005 nan 4.420 nan 0.000 0.267 38 P C -0.340 177.058 177.300 0.164 0.000 1.200 38 P CA 0.039 63.192 63.100 0.088 0.000 0.772 38 P CB 1.072 32.829 31.700 0.096 0.000 0.855 39 Q N 1.255 121.149 119.800 0.157 0.000 2.235 39 Q HA 0.368 4.678 4.340 -0.049 0.000 0.256 39 Q C -0.323 175.781 176.000 0.173 0.000 0.951 39 Q CA -0.571 55.341 55.803 0.181 0.000 0.890 39 Q CB 1.894 30.698 28.738 0.109 0.000 1.279 39 Q HN 0.356 nan 8.270 nan 0.000 0.444 40 K N 1.599 122.097 120.400 0.163 0.000 2.413 40 K HA 0.436 4.726 4.320 -0.049 0.000 0.257 40 K C -1.482 175.190 176.600 0.120 0.000 0.946 40 K CA -0.421 55.895 56.287 0.049 0.000 0.823 40 K CB 1.641 33.973 32.500 -0.280 0.000 1.109 40 K HN 0.304 nan 8.250 nan 0.000 0.427 41 V N 5.807 125.787 119.914 0.109 0.000 2.384 41 V HA 0.449 4.540 4.120 -0.049 0.000 0.287 41 V C -0.222 175.939 176.094 0.111 0.000 1.020 41 V CA -0.754 61.602 62.300 0.094 0.000 0.850 41 V CB 1.301 33.131 31.823 0.013 0.000 0.987 41 V HN 0.655 nan 8.190 nan 0.000 0.436 42 I N 4.416 125.060 120.570 0.124 0.000 2.355 42 I HA 0.425 4.566 4.170 -0.049 0.000 0.288 42 I C -0.016 176.144 176.117 0.072 0.000 0.999 42 I CA -0.339 61.024 61.300 0.105 0.000 1.163 42 I CB 1.530 39.605 38.000 0.124 0.000 1.316 42 I HN 0.619 nan 8.210 nan 0.000 0.454 43 E N 6.735 126.949 120.200 0.024 0.000 2.113 43 E HA 0.313 4.633 4.350 -0.049 0.000 0.273 43 E C -0.818 175.670 176.600 -0.187 0.000 0.924 43 E CA -0.552 55.818 56.400 -0.050 0.000 0.764 43 E CB 2.015 31.697 29.700 -0.029 0.000 1.104 43 E HN 0.462 nan 8.360 nan 0.000 0.406 44 Q N 3.451 123.101 119.800 -0.251 0.000 2.327 44 Q HA 0.256 4.566 4.340 -0.049 0.000 0.270 44 Q C -1.349 174.434 176.000 -0.361 0.000 1.022 44 Q CA -0.687 54.786 55.803 -0.550 0.000 0.773 44 Q CB 0.954 29.394 28.738 -0.498 0.000 1.251 44 Q HN 0.314 nan 8.270 nan 0.000 0.457 45 N N 3.322 121.798 118.700 -0.374 0.000 2.696 45 N HA 0.400 5.110 4.740 -0.049 0.000 0.246 45 N C 0.144 175.557 175.510 -0.163 0.000 1.057 45 N CA 1.040 53.971 53.050 -0.197 0.000 0.867 45 N CB 0.987 39.392 38.487 -0.136 0.000 1.141 45 N HN 0.904 nan 8.380 nan 0.000 0.517 46 G N 3.079 111.815 108.800 -0.107 0.000 2.565 46 G HA2 -0.334 3.596 3.960 -0.049 0.000 0.295 46 G HA3 -0.334 3.596 3.960 -0.049 0.000 0.295 46 G C 0.218 175.142 174.900 0.040 0.000 1.165 46 G CA 0.487 45.581 45.100 -0.010 0.000 0.977 46 G HN 0.536 nan 8.290 nan 0.000 0.546 47 D N 0.916 121.397 120.400 0.135 0.000 2.340 47 D HA 0.354 4.965 4.640 -0.049 0.000 0.217 47 D C 0.890 177.331 176.300 0.235 0.000 1.081 47 D CA 0.943 55.137 54.000 0.323 0.000 0.842 47 D CB 0.455 41.461 40.800 0.343 0.000 0.934 47 D HN 0.397 nan 8.370 nan 0.000 0.511 48 S N 0.210 115.896 115.700 -0.023 0.000 2.452 48 S HA 0.431 4.872 4.470 -0.049 0.000 0.284 48 S C -0.593 173.809 174.600 -0.330 0.000 1.171 48 S CA -0.463 57.684 58.200 -0.088 0.000 1.064 48 S CB -0.016 63.128 63.200 -0.093 0.000 0.967 48 S HN -0.098 nan 8.310 nan 0.000 0.484 49 F N 2.050 121.730 119.950 -0.451 0.000 2.561 49 F HA 0.585 5.108 4.527 -0.007 0.000 0.321 49 F C 0.612 175.981 175.800 -0.718 0.000 1.065 49 F CA -0.662 56.959 58.000 -0.631 0.000 0.934 49 F CB 2.545 40.928 39.000 -1.027 0.000 1.215 49 F HN 0.503 nan 8.300 nan 0.000 0.471 50 T N 2.921 117.300 114.554 -0.293 0.000 3.031 50 T HA 0.666 4.987 4.350 -0.049 0.000 0.305 50 T C -1.202 173.386 174.700 -0.186 0.000 0.985 50 T CA -0.442 61.461 62.100 -0.329 0.000 1.008 50 T CB 0.375 69.159 68.868 -0.140 0.000 1.005 50 T HN 0.476 nan 8.240 nan 0.000 0.444 51 I N 4.481 124.881 120.570 -0.283 0.000 2.389 51 I HA 0.384 4.524 4.170 -0.049 0.000 0.288 51 I C -0.502 175.530 176.117 -0.142 0.000 0.999 51 I CA -0.938 60.291 61.300 -0.119 0.000 1.129 51 I CB 1.505 39.441 38.000 -0.106 0.000 1.288 51 I HN 0.701 nan 8.210 nan 0.000 0.444 52 H N 3.431 122.486 119.070 -0.024 0.000 2.467 52 H HA 0.425 4.945 4.556 -0.059 0.000 0.326 52 H C -0.536 174.834 175.328 0.069 0.000 1.094 52 H CA -0.137 55.957 56.048 0.076 0.000 1.253 52 H CB 1.532 31.363 29.762 0.114 0.000 1.439 52 H HN 0.368 nan 8.280 nan 0.000 0.479 53 T N 3.898 118.584 114.554 0.219 0.000 2.864 53 T HA 0.302 4.623 4.350 -0.049 0.000 0.310 53 T C -0.262 174.571 174.700 0.222 0.000 1.040 53 T CA -0.865 61.357 62.100 0.204 0.000 0.977 53 T CB -0.184 68.818 68.868 0.222 0.000 0.976 53 T HN 0.621 nan 8.240 nan 0.000 0.459 54 N N 2.021 120.823 118.700 0.171 0.000 2.430 54 N HA 0.694 5.404 4.740 -0.049 0.000 0.292 54 N C -0.385 175.185 175.510 0.099 0.000 1.051 54 N CA -0.731 52.391 53.050 0.119 0.000 0.917 54 N CB 1.450 39.997 38.487 0.099 0.000 1.164 54 N HN 0.630 nan 8.380 nan 0.000 0.484 55 S N -0.120 115.619 115.700 0.064 0.000 2.615 55 S HA 0.339 4.779 4.470 -0.049 0.000 0.269 55 S C 0.261 174.878 174.600 0.028 0.000 1.161 55 S CA -0.775 57.460 58.200 0.058 0.000 0.817 55 S CB 1.313 64.569 63.200 0.094 0.000 1.131 55 S HN 0.291 nan 8.310 nan 0.000 0.467 56 S N 0.877 116.596 115.700 0.032 0.000 2.354 56 S HA -0.112 4.328 4.470 -0.049 0.000 0.219 56 S C 2.006 176.614 174.600 0.013 0.000 1.035 56 S CA 1.611 59.823 58.200 0.021 0.000 1.037 56 S CB -1.062 62.153 63.200 0.026 0.000 0.956 56 S HN 0.870 nan 8.310 nan 0.000 0.428 57 L N -0.210 121.032 121.223 0.032 0.000 2.265 57 L HA 0.140 4.451 4.340 -0.049 0.000 0.215 57 L C 0.410 177.271 176.870 -0.016 0.000 1.117 57 L CA 1.120 55.978 54.840 0.029 0.000 0.782 57 L CB 0.069 42.173 42.059 0.075 0.000 0.914 57 L HN 0.084 nan 8.230 nan 0.000 0.441 58 R N -0.536 119.924 120.500 -0.067 0.000 2.833 58 R HA 0.307 4.617 4.340 -0.049 0.000 0.259 58 R C -1.458 174.631 176.300 -0.352 0.000 1.047 58 R CA -0.431 55.519 56.100 -0.250 0.000 0.916 58 R CB 0.886 30.948 30.300 -0.396 0.000 1.259 58 R HN 0.136 nan 8.270 nan 0.000 0.482 59 N N 1.423 119.895 118.700 -0.380 0.000 2.400 59 N HA 0.426 5.137 4.740 -0.049 0.000 0.288 59 N C -1.527 173.774 175.510 -0.349 0.000 1.024 59 N CA -0.392 52.522 53.050 -0.226 0.000 0.894 59 N CB 1.170 39.619 38.487 -0.063 0.000 1.173 59 N HN 0.237 nan 8.380 nan 0.000 0.487 60 Y N 1.250 121.620 120.300 0.118 0.000 2.524 60 Y HA 0.536 5.054 4.550 -0.054 0.000 0.344 60 Y C -0.773 175.214 175.900 0.145 0.000 1.012 60 Y CA -0.920 57.253 58.100 0.121 0.000 1.068 60 Y CB 1.436 39.949 38.460 0.088 0.000 1.249 60 Y HN 0.397 nan 8.280 nan 0.000 0.468 61 F N 2.407 122.425 119.950 0.114 0.000 2.588 61 F HA 0.713 5.209 4.527 -0.052 0.000 0.318 61 F C -2.233 173.563 175.800 -0.008 0.000 1.155 61 F CA -1.012 56.931 58.000 -0.095 0.000 0.967 61 F CB 1.175 40.051 39.000 -0.206 0.000 1.236 61 F HN 0.302 nan 8.300 nan 0.000 0.455 62 V N 7.010 126.548 119.914 -0.626 0.000 2.577 62 V HA 0.547 4.638 4.120 -0.049 0.000 0.303 62 V C -1.489 174.209 176.094 -0.660 0.000 1.042 62 V CA -0.526 61.555 62.300 -0.364 0.000 0.872 62 V CB 1.879 33.750 31.823 0.081 0.000 0.998 62 V HN 0.872 nan 8.190 nan 0.000 0.423 63 K N 6.530 126.605 120.400 -0.541 0.000 2.376 63 K HA 0.767 5.058 4.320 -0.049 0.000 0.257 63 K C -1.504 174.870 176.600 -0.376 0.000 0.939 63 K CA -0.490 55.494 56.287 -0.505 0.000 0.809 63 K CB 1.580 33.888 32.500 -0.319 0.000 1.121 63 K HN 0.651 nan 8.250 nan 0.000 0.425 64 F N 0.463 120.183 119.950 -0.382 0.000 2.741 64 F HA 0.573 5.089 4.527 -0.018 0.000 0.313 64 F C -1.680 174.032 175.800 -0.147 0.000 1.153 64 F CA -1.281 56.426 58.000 -0.488 0.000 0.931 64 F CB 0.951 39.382 39.000 -0.948 0.000 1.335 64 F HN 0.215 nan 8.300 nan 0.000 0.460 65 K N 1.197 121.697 120.400 0.166 0.000 2.270 65 K HA 0.677 4.968 4.320 -0.049 0.000 0.255 65 K C -1.525 175.264 176.600 0.316 0.000 0.936 65 K CA -0.770 55.638 56.287 0.202 0.000 0.809 65 K CB 1.963 34.532 32.500 0.114 0.000 1.131 65 K HN 0.724 nan 8.250 nan 0.000 0.427 66 V N 3.994 124.102 119.914 0.323 0.000 2.617 66 V HA 0.207 4.297 4.120 -0.049 0.000 0.304 66 V C 1.420 177.598 176.094 0.139 0.000 1.040 66 V CA 1.626 64.038 62.300 0.188 0.000 1.149 66 V CB 0.350 32.257 31.823 0.140 0.000 0.914 66 V HN 1.023 nan 8.190 nan 0.000 0.487 67 G N 4.002 112.847 108.800 0.076 0.000 2.159 67 G HA2 -0.207 3.723 3.960 -0.049 0.000 0.256 67 G HA3 -0.207 3.723 3.960 -0.049 0.000 0.256 67 G C -0.036 174.917 174.900 0.089 0.000 0.977 67 G CA 0.234 45.377 45.100 0.071 0.000 0.652 67 G HN 0.735 nan 8.290 nan 0.000 0.531 68 E N 1.418 121.695 120.200 0.129 0.000 2.141 68 E HA 0.456 4.777 4.350 -0.049 0.000 0.259 68 E C 0.388 177.130 176.600 0.237 0.000 0.883 68 E CA -0.590 55.902 56.400 0.152 0.000 0.744 68 E CB 0.389 30.176 29.700 0.145 0.000 1.150 68 E HN 0.441 nan 8.360 nan 0.000 0.420 69 E N 3.188 123.486 120.200 0.163 0.000 2.442 69 E HA 0.146 4.467 4.350 -0.049 0.000 0.262 69 E C -0.261 176.506 176.600 0.278 0.000 1.004 69 E CA 0.497 56.983 56.400 0.144 0.000 0.928 69 E CB 0.300 30.026 29.700 0.043 0.000 0.937 69 E HN 0.351 nan 8.360 nan 0.000 0.446 70 F N -0.682 119.268 119.950 0.001 0.000 2.615 70 F HA 0.360 4.864 4.527 -0.039 0.000 0.312 70 F C -0.958 174.852 175.800 0.018 0.000 1.119 70 F CA -1.522 56.495 58.000 0.029 0.000 0.979 70 F CB 0.951 39.991 39.000 0.068 0.000 1.266 70 F HN 0.029 nan 8.300 nan 0.000 0.444 71 D N 2.098 122.527 120.400 0.048 0.000 2.345 71 D HA 0.237 4.848 4.640 -0.049 0.000 0.247 71 D C -0.785 175.524 176.300 0.015 0.000 1.108 71 D CA 0.220 54.196 54.000 -0.040 0.000 0.894 71 D CB 1.428 42.241 40.800 0.021 0.000 1.203 71 D HN 0.706 nan 8.370 nan 0.000 0.430 72 E N 1.619 121.782 120.200 -0.062 0.000 2.186 72 E HA 0.109 4.430 4.350 -0.049 0.000 0.255 72 E C -0.967 175.653 176.600 0.033 0.000 0.881 72 E CA -0.776 55.639 56.400 0.025 0.000 0.752 72 E CB 0.998 30.676 29.700 -0.036 0.000 1.176 72 E HN 0.387 nan 8.360 nan 0.000 0.421 73 D N 2.987 123.431 120.400 0.075 0.000 2.339 73 D HA 0.085 4.696 4.640 -0.049 0.000 0.241 73 D C -0.303 176.045 176.300 0.079 0.000 1.183 73 D CA -0.516 53.522 54.000 0.063 0.000 0.859 73 D CB 0.689 41.531 40.800 0.070 0.000 1.067 73 D HN 0.209 nan 8.370 nan 0.000 0.484 74 N N 1.720 120.454 118.700 0.057 0.000 2.466 74 N HA 0.051 4.761 4.740 -0.049 0.000 0.251 74 N C 0.822 176.381 175.510 0.081 0.000 1.164 74 N CA -0.315 52.775 53.050 0.067 0.000 0.888 74 N CB 0.259 38.762 38.487 0.026 0.000 1.177 74 N HN 0.279 nan 8.380 nan 0.000 0.498 75 R N -0.301 120.251 120.500 0.087 0.000 2.369 75 R HA 0.026 4.337 4.340 -0.049 0.000 0.200 75 R C 1.201 177.567 176.300 0.111 0.000 1.046 75 R CA 0.462 56.611 56.100 0.081 0.000 1.057 75 R CB 0.015 30.354 30.300 0.065 0.000 0.888 75 R HN 0.288 nan 8.270 nan 0.000 0.474 76 G N -0.704 108.199 108.800 0.172 0.000 3.192 76 G HA2 0.091 4.022 3.960 -0.049 0.000 0.239 76 G HA3 0.091 4.022 3.960 -0.049 0.000 0.239 76 G C 0.492 175.609 174.900 0.363 0.000 1.084 76 G CA -0.174 45.079 45.100 0.255 0.000 0.784 76 G HN 0.091 nan 8.290 nan 0.000 0.540 77 L N -0.113 121.237 121.223 0.211 0.000 3.313 77 L HA 0.417 4.728 4.340 -0.049 0.000 0.206 77 L C 0.957 177.867 176.870 0.066 0.000 1.353 77 L CA 0.625 55.541 54.840 0.127 0.000 2.181 77 L CB 0.465 42.518 42.059 -0.010 0.000 2.168 77 L HN 0.018 nan 8.230 nan 0.000 0.906 78 D N -1.321 119.089 120.400 0.018 0.000 2.340 78 D HA 0.022 4.632 4.640 -0.049 0.000 0.217 78 D C 0.492 176.796 176.300 0.007 0.000 1.081 78 D CA 0.511 54.508 54.000 -0.005 0.000 0.842 78 D CB -0.374 40.398 40.800 -0.047 0.000 0.934 78 D HN 0.566 nan 8.370 nan 0.000 0.511 79 N N -0.037 118.680 118.700 0.028 0.000 2.778 79 N HA -0.221 4.489 4.740 -0.049 0.000 0.249 79 N C -0.559 174.960 175.510 0.015 0.000 1.069 79 N CA 0.641 53.709 53.050 0.030 0.000 0.831 79 N CB -0.837 37.666 38.487 0.027 0.000 1.142 79 N HN 0.270 nan 8.380 nan 0.000 0.573 80 R N 1.070 121.572 120.500 0.002 0.000 2.312 80 R HA 0.263 4.574 4.340 -0.049 0.000 0.311 80 R C -0.186 176.110 176.300 -0.008 0.000 1.004 80 R CA -0.576 55.519 56.100 -0.008 0.000 0.902 80 R CB 0.853 31.139 30.300 -0.024 0.000 1.073 80 R HN 0.088 nan 8.270 nan 0.000 0.457 81 K N 2.710 123.104 120.400 -0.010 0.000 2.249 81 K HA 0.240 4.530 4.320 -0.049 0.000 0.280 81 K C -1.156 175.421 176.600 -0.037 0.000 1.033 81 K CA -0.316 55.963 56.287 -0.014 0.000 0.946 81 K CB 0.768 33.264 32.500 -0.007 0.000 1.005 81 K HN 0.550 nan 8.250 nan 0.000 0.469 82 C N 2.752 122.017 119.300 -0.059 0.000 2.802 82 C HA 0.400 4.831 4.460 -0.049 0.000 0.307 82 C C -0.861 174.036 174.990 -0.155 0.000 1.222 82 C CA -0.977 57.981 59.018 -0.101 0.000 1.580 82 C CB 1.731 29.402 27.740 -0.114 0.000 2.119 82 C HN 0.798 nan 8.230 nan 0.000 0.479 83 K N 2.183 122.479 120.400 -0.173 0.000 2.334 83 K HA 0.481 4.772 4.320 -0.049 0.000 0.265 83 K C -0.611 175.794 176.600 -0.325 0.000 1.039 83 K CA 0.234 56.393 56.287 -0.212 0.000 0.920 83 K CB 0.817 33.239 32.500 -0.130 0.000 1.160 83 K HN 0.814 nan 8.250 nan 0.000 0.451 84 S N 3.382 118.727 115.700 -0.592 0.000 2.608 84 S HA 0.574 5.014 4.470 -0.049 0.000 0.291 84 S C -1.112 173.149 174.600 -0.564 0.000 1.146 84 S CA -0.832 56.924 58.200 -0.740 0.000 1.043 84 S CB 1.336 63.797 63.200 -1.232 0.000 1.037 84 S HN 0.577 nan 8.310 nan 0.000 0.520 85 L N 2.520 123.520 121.223 -0.373 0.000 2.505 85 L HA 0.614 4.925 4.340 -0.049 0.000 0.266 85 L C -1.560 175.135 176.870 -0.292 0.000 0.954 85 L CA -0.385 54.341 54.840 -0.190 0.000 0.852 85 L CB 1.564 43.536 42.059 -0.145 0.000 1.282 85 L HN 0.470 nan 8.230 nan 0.000 0.403 86 V N 5.781 125.534 119.914 -0.268 0.000 2.483 86 V HA 0.706 4.797 4.120 -0.049 0.000 0.295 86 V C -0.023 175.892 176.094 -0.298 0.000 1.035 86 V CA -0.376 61.648 62.300 -0.461 0.000 0.896 86 V CB 1.547 32.950 31.823 -0.700 0.000 0.986 86 V HN 0.771 nan 8.190 nan 0.000 0.447 87 I N -0.061 120.314 120.570 -0.325 0.000 3.174 87 I HA 0.642 4.782 4.170 -0.049 0.000 0.313 87 I C -1.493 174.505 176.117 -0.198 0.000 1.155 87 I CA -1.127 60.060 61.300 -0.187 0.000 0.977 87 I CB 2.015 39.969 38.000 -0.077 0.000 1.248 87 I HN 0.540 nan 8.210 nan 0.000 0.453 88 W N 2.062 123.371 121.300 0.014 0.000 2.311 88 W HA 0.398 5.017 4.660 -0.069 0.000 0.317 88 W C -0.296 176.228 176.519 0.009 0.000 1.065 88 W CA -0.197 57.168 57.345 0.033 0.000 1.364 88 W CB 1.015 30.514 29.460 0.066 0.000 1.233 88 W HN 0.468 nan 8.180 nan 0.000 0.409 89 D N 4.509 125.069 120.400 0.267 0.000 2.524 89 D HA 0.042 4.653 4.640 -0.049 0.000 0.222 89 D C 0.947 177.334 176.300 0.145 0.000 1.142 89 D CA 0.415 54.494 54.000 0.132 0.000 0.973 89 D CB -0.225 40.605 40.800 0.050 0.000 1.025 89 D HN 0.469 nan 8.370 nan 0.000 0.519 90 N N 2.942 121.721 118.700 0.131 0.000 2.635 90 N HA -0.289 4.422 4.740 -0.049 0.000 0.174 90 N C -0.031 175.537 175.510 0.098 0.000 0.435 90 N CA 2.220 55.313 53.050 0.071 0.000 1.657 90 N CB -0.950 37.545 38.487 0.013 0.000 1.371 90 N HN 0.421 nan 8.380 nan 0.000 0.396 91 D N 0.394 120.858 120.400 0.107 0.000 2.431 91 D HA 0.221 4.832 4.640 -0.049 0.000 0.213 91 D C -0.201 176.346 176.300 0.412 0.000 1.130 91 D CA 0.118 54.204 54.000 0.143 0.000 0.834 91 D CB 0.188 41.032 40.800 0.073 0.000 0.985 91 D HN 0.344 nan 8.370 nan 0.000 0.504 92 R N 0.781 121.519 120.500 0.397 0.000 2.255 92 R HA 0.390 4.700 4.340 -0.049 0.000 0.326 92 R C -0.544 175.987 176.300 0.386 0.000 0.986 92 R CA -0.851 55.489 56.100 0.399 0.000 0.847 92 R CB 1.664 32.048 30.300 0.141 0.000 1.111 92 R HN -0.097 nan 8.270 nan 0.000 0.452 93 L N 2.975 124.365 121.223 0.279 0.000 2.342 93 L HA 0.243 4.554 4.340 -0.049 0.000 0.285 93 L C -0.732 176.081 176.870 -0.096 0.000 1.095 93 L CA 0.707 55.434 54.840 -0.189 0.000 0.843 93 L CB 0.983 42.832 42.059 -0.350 0.000 1.201 93 L HN 0.572 nan 8.230 nan 0.000 0.445 94 T N 4.301 118.704 114.554 -0.251 0.000 2.807 94 T HA 0.336 4.656 4.350 -0.049 0.000 0.279 94 T C -0.823 173.485 174.700 -0.653 0.000 0.993 94 T CA -0.369 61.533 62.100 -0.330 0.000 0.970 94 T CB 1.012 69.805 68.868 -0.124 0.000 0.950 94 T HN 0.690 nan 8.240 nan 0.000 0.441 95 C N 4.878 123.519 119.300 -1.098 0.000 2.351 95 C HA 0.792 5.223 4.460 -0.049 0.000 0.326 95 C C -0.775 173.787 174.990 -0.714 0.000 1.272 95 C CA -0.850 57.449 59.018 -1.199 0.000 1.650 95 C CB -1.193 25.192 27.740 -2.259 0.000 2.257 95 C HN 0.783 nan 8.230 nan 0.000 0.505 96 I N 5.248 125.542 120.570 -0.459 0.000 2.362 96 I HA 0.390 4.530 4.170 -0.049 0.000 0.289 96 I C -0.008 175.942 176.117 -0.277 0.000 0.994 96 I CA 0.343 61.487 61.300 -0.261 0.000 1.158 96 I CB 1.622 39.522 38.000 -0.168 0.000 1.315 96 I HN 0.610 nan 8.210 nan 0.000 0.451 97 Q N 5.740 125.414 119.800 -0.211 0.000 2.462 97 Q HA 0.401 4.711 4.340 -0.049 0.000 0.247 97 Q C -0.824 175.103 176.000 -0.122 0.000 1.044 97 Q CA -0.992 54.694 55.803 -0.194 0.000 0.803 97 Q CB 1.189 29.830 28.738 -0.160 0.000 1.190 97 Q HN 0.296 nan 8.270 nan 0.000 0.507 98 K N 1.426 121.750 120.400 -0.127 0.000 2.339 98 K HA 0.640 4.930 4.320 -0.049 0.000 0.286 98 K C 0.215 176.768 176.600 -0.078 0.000 1.050 98 K CA 0.095 56.330 56.287 -0.087 0.000 0.956 98 K CB 1.199 33.648 32.500 -0.084 0.000 0.990 98 K HN 0.695 nan 8.250 nan 0.000 0.475 99 G N 0.807 109.574 108.800 -0.056 0.000 2.364 99 G HA2 0.001 3.931 3.960 -0.049 0.000 0.286 99 G HA3 0.001 3.931 3.960 -0.049 0.000 0.286 99 G C 0.066 174.944 174.900 -0.037 0.000 1.241 99 G CA -0.548 44.523 45.100 -0.048 0.000 0.887 99 G HN 0.544 nan 8.290 nan 0.000 0.484 100 E N 0.035 120.215 120.200 -0.033 0.000 2.033 100 E HA -0.114 4.207 4.350 -0.049 0.000 0.199 100 E C 0.434 177.017 176.600 -0.029 0.000 1.011 100 E CA 1.211 57.594 56.400 -0.029 0.000 0.815 100 E CB -0.110 29.573 29.700 -0.029 0.000 0.755 100 E HN 0.198 nan 8.360 nan 0.000 0.451 101 K N 1.548 121.928 120.400 -0.033 0.000 2.401 101 K HA 0.109 4.399 4.320 -0.049 0.000 0.278 101 K C -0.429 176.162 176.600 -0.015 0.000 1.018 101 K CA 0.335 56.604 56.287 -0.029 0.000 0.981 101 K CB 0.918 33.394 32.500 -0.041 0.000 0.933 101 K HN -0.034 nan 8.250 nan 0.000 0.477 102 K N 2.564 122.960 120.400 -0.006 0.000 2.118 102 K HA 0.183 4.473 4.320 -0.049 0.000 0.267 102 K C -0.378 176.244 176.600 0.036 0.000 0.991 102 K CA -0.534 55.756 56.287 0.004 0.000 0.916 102 K CB 0.883 33.380 32.500 -0.004 0.000 1.041 102 K HN 0.610 nan 8.250 nan 0.000 0.455 103 N N 2.045 120.770 118.700 0.043 0.000 2.705 103 N HA -0.224 4.486 4.740 -0.049 0.000 0.255 103 N C -0.520 175.135 175.510 0.241 0.000 1.008 103 N CA 0.875 53.982 53.050 0.094 0.000 0.742 103 N CB -0.777 37.735 38.487 0.041 0.000 0.906 103 N HN 0.549 nan 8.380 nan 0.000 0.541 104 R N 0.145 120.752 120.500 0.179 0.000 2.532 104 R HA 0.703 5.013 4.340 -0.049 0.000 0.295 104 R C 0.548 176.883 176.300 0.059 0.000 0.968 104 R CA 0.153 56.347 56.100 0.156 0.000 0.916 104 R CB 1.202 31.528 30.300 0.043 0.000 1.124 104 R HN 0.280 nan 8.270 nan 0.000 0.463 105 G N 2.667 111.300 108.800 -0.278 0.000 2.336 105 G HA2 0.248 4.178 3.960 -0.049 0.000 0.286 105 G HA3 0.248 4.178 3.960 -0.049 0.000 0.286 105 G C -2.148 172.059 174.900 -1.155 0.000 1.269 105 G CA -0.381 44.358 45.100 -0.603 0.000 0.873 105 G HN 0.687 nan 8.290 nan 0.000 0.494 106 W N -1.480 119.281 121.300 -0.899 0.000 3.059 106 W HA 0.719 5.349 4.660 -0.049 0.000 0.329 106 W C -1.651 174.725 176.519 -0.239 0.000 1.246 106 W CA -0.896 56.025 57.345 -0.707 0.000 1.190 106 W CB 1.014 30.159 29.460 -0.524 0.000 1.423 106 W HN 0.816 nan 8.180 nan 0.000 0.571 107 T N 2.090 116.843 114.554 0.332 0.000 2.991 107 T HA 0.315 4.635 4.350 -0.049 0.000 0.303 107 T C -1.158 173.777 174.700 0.391 0.000 1.015 107 T CA -0.378 61.957 62.100 0.392 0.000 1.007 107 T CB 1.697 70.833 68.868 0.448 0.000 1.034 107 T HN 0.366 nan 8.240 nan 0.000 0.446 108 H N 1.599 120.947 119.070 0.464 0.000 2.529 108 H HA 0.684 5.221 4.556 -0.032 0.000 0.348 108 H C -0.787 174.809 175.328 0.447 0.000 1.152 108 H CA -0.665 55.538 56.048 0.259 0.000 1.202 108 H CB 1.883 31.695 29.762 0.083 0.000 1.562 108 H HN 0.861 nan 8.280 nan 0.000 0.515 109 W N 2.685 124.139 121.300 0.257 0.000 3.153 109 W HA 0.564 5.194 4.660 -0.049 0.000 0.316 109 W C -2.411 174.193 176.519 0.142 0.000 1.255 109 W CA -0.921 56.540 57.345 0.192 0.000 1.192 109 W CB 0.745 30.291 29.460 0.144 0.000 1.400 109 W HN 0.457 nan 8.180 nan 0.000 0.568 110 I N 2.615 123.380 120.570 0.325 0.000 2.545 110 I HA 0.477 4.618 4.170 -0.049 0.000 0.292 110 I C -1.064 175.219 176.117 0.276 0.000 1.040 110 I CA -1.053 60.355 61.300 0.180 0.000 1.068 110 I CB 1.916 40.000 38.000 0.139 0.000 1.251 110 I HN 0.653 nan 8.210 nan 0.000 0.424 111 E N 6.134 126.482 120.200 0.247 0.000 2.283 111 E HA 0.637 4.958 4.350 -0.049 0.000 0.258 111 E C 0.035 176.755 176.600 0.200 0.000 0.893 111 E CA -0.517 56.017 56.400 0.223 0.000 0.798 111 E CB 1.640 31.468 29.700 0.214 0.000 1.242 111 E HN 0.920 nan 8.360 nan 0.000 0.414 112 G N 3.970 112.868 108.800 0.164 0.000 2.523 112 G HA2 -0.369 3.562 3.960 -0.049 0.000 0.271 112 G HA3 -0.369 3.562 3.960 -0.049 0.000 0.271 112 G C 0.168 175.174 174.900 0.177 0.000 1.146 112 G CA 0.435 45.624 45.100 0.148 0.000 0.961 112 G HN 0.657 nan 8.290 nan 0.000 0.549 113 D N 0.790 121.307 120.400 0.194 0.000 2.501 113 D HA 0.427 5.038 4.640 -0.049 0.000 0.224 113 D C 0.228 176.760 176.300 0.388 0.000 1.202 113 D CA 0.026 54.185 54.000 0.265 0.000 0.829 113 D CB 0.116 41.023 40.800 0.179 0.000 1.023 113 D HN 0.294 nan 8.370 nan 0.000 0.499 114 K N 0.251 120.811 120.400 0.266 0.000 2.185 114 K HA 0.453 4.744 4.320 -0.049 0.000 0.269 114 K C -0.874 175.688 176.600 -0.063 0.000 0.987 114 K CA -0.814 55.577 56.287 0.174 0.000 0.865 114 K CB 1.899 34.452 32.500 0.088 0.000 1.090 114 K HN -0.002 nan 8.250 nan 0.000 0.450 115 L N 3.735 124.694 121.223 -0.440 0.000 2.265 115 L HA 0.323 4.634 4.340 -0.049 0.000 0.288 115 L C -0.967 175.626 176.870 -0.460 0.000 1.058 115 L CA 0.042 54.430 54.840 -0.753 0.000 0.809 115 L CB 0.095 41.085 42.059 -1.782 0.000 1.179 115 L HN 0.604 nan 8.230 nan 0.000 0.429 116 H N 4.397 123.100 119.070 -0.613 0.000 2.525 116 H HA 0.785 5.310 4.556 -0.051 0.000 0.340 116 H C -1.052 173.928 175.328 -0.579 0.000 1.168 116 H CA -0.479 55.104 56.048 -0.775 0.000 1.247 116 H CB 1.806 30.525 29.762 -1.738 0.000 1.568 116 H HN 0.595 nan 8.280 nan 0.000 0.536 117 L N 0.900 121.945 121.223 -0.296 0.000 2.543 117 L HA 0.379 4.690 4.340 -0.049 0.000 0.265 117 L C -1.311 175.508 176.870 -0.086 0.000 0.945 117 L CA -0.253 54.453 54.840 -0.224 0.000 0.869 117 L CB 1.922 43.884 42.059 -0.162 0.000 1.294 117 L HN 0.677 nan 8.230 nan 0.000 0.405 118 E N 5.383 125.618 120.200 0.058 0.000 2.187 118 E HA 0.618 4.939 4.350 -0.049 0.000 0.268 118 E C -1.277 175.337 176.600 0.023 0.000 0.896 118 E CA -0.674 55.831 56.400 0.175 0.000 0.766 118 E CB 2.136 32.102 29.700 0.445 0.000 1.142 118 E HN 0.615 nan 8.360 nan 0.000 0.408 119 M N 4.099 123.624 119.600 -0.124 0.000 2.197 119 M HA 0.410 4.860 4.480 -0.049 0.000 0.301 119 M C -1.196 174.958 176.300 -0.243 0.000 0.987 119 M CA -0.794 54.230 55.300 -0.461 0.000 0.921 119 M CB 0.843 32.912 32.600 -0.886 0.000 1.569 119 M HN 0.376 nan 8.290 nan 0.000 0.431 120 F N 0.875 120.905 119.950 0.132 0.000 2.593 120 F HA 0.902 5.400 4.527 -0.048 0.000 0.320 120 F C -0.756 175.246 175.800 0.336 0.000 1.060 120 F CA -1.566 56.589 58.000 0.257 0.000 0.940 120 F CB 1.372 40.447 39.000 0.125 0.000 1.268 120 F HN 0.584 nan 8.300 nan 0.000 0.475 121 C N 3.580 123.150 119.300 0.450 0.000 2.924 121 C HA 0.384 4.815 4.460 -0.049 0.000 0.400 121 C C -0.473 174.596 174.990 0.132 0.000 1.032 121 C CA -0.689 58.456 59.018 0.211 0.000 1.236 121 C CB 0.051 27.784 27.740 -0.012 0.000 1.660 121 C HN 1.130 nan 8.230 nan 0.000 0.510 122 E N 3.744 124.006 120.200 0.104 0.000 1.906 122 E HA -0.154 4.166 4.350 -0.049 0.000 0.168 122 E C 1.017 177.644 176.600 0.044 0.000 1.352 122 E CA 1.176 57.607 56.400 0.051 0.000 0.615 122 E CB -1.428 28.281 29.700 0.014 0.000 1.036 122 E HN 2.200 nan 8.360 nan 0.000 0.294 123 G N 0.482 109.319 108.800 0.061 0.000 2.349 123 G HA2 -0.290 3.641 3.960 -0.049 0.000 0.213 123 G HA3 -0.290 3.641 3.960 -0.049 0.000 0.213 123 G C 0.077 175.024 174.900 0.079 0.000 1.044 123 G CA 0.129 45.256 45.100 0.046 0.000 0.633 123 G HN 0.398 nan 8.290 nan 0.000 0.506 124 Q N 0.728 120.598 119.800 0.116 0.000 2.267 124 Q HA 0.612 4.923 4.340 -0.049 0.000 0.255 124 Q C -0.316 175.842 176.000 0.262 0.000 0.923 124 Q CA -0.121 55.775 55.803 0.154 0.000 0.925 124 Q CB 2.126 30.940 28.738 0.127 0.000 1.195 124 Q HN 0.399 nan 8.270 nan 0.000 0.417 125 V N 2.217 122.266 119.914 0.225 0.000 2.483 125 V HA 0.231 4.321 4.120 -0.049 0.000 0.297 125 V C -0.446 175.768 176.094 0.198 0.000 1.027 125 V CA -0.940 61.516 62.300 0.259 0.000 0.855 125 V CB 1.986 33.936 31.823 0.212 0.000 0.995 125 V HN 0.897 nan 8.190 nan 0.000 0.424 126 C N 7.913 127.307 119.300 0.156 0.000 2.239 126 C HA 0.592 5.023 4.460 -0.049 0.000 0.325 126 C C 0.175 175.197 174.990 0.054 0.000 1.231 126 C CA -1.004 58.078 59.018 0.107 0.000 1.652 126 C CB -0.500 27.301 27.740 0.102 0.000 2.284 126 C HN 0.824 nan 8.230 nan 0.000 0.499 127 K N 5.906 126.348 120.400 0.069 0.000 2.172 127 K HA 0.509 4.799 4.320 -0.049 0.000 0.276 127 K C -0.670 175.907 176.600 -0.038 0.000 1.013 127 K CA -0.097 56.220 56.287 0.051 0.000 0.913 127 K CB 1.252 33.810 32.500 0.097 0.000 1.055 127 K HN 0.795 nan 8.250 nan 0.000 0.461 128 Q N 0.576 120.321 119.800 -0.092 0.000 2.379 128 Q HA 0.413 4.724 4.340 -0.049 0.000 0.278 128 Q C -0.944 174.890 176.000 -0.277 0.000 1.068 128 Q CA -0.867 54.800 55.803 -0.228 0.000 0.816 128 Q CB 2.703 31.272 28.738 -0.281 0.000 1.387 128 Q HN 0.800 nan 8.270 nan 0.000 0.413 129 T N -1.578 112.705 114.554 -0.451 0.000 2.900 129 T HA 0.812 5.132 4.350 -0.049 0.000 0.295 129 T C -0.970 173.441 174.700 -0.482 0.000 1.044 129 T CA -0.514 61.320 62.100 -0.443 0.000 0.995 129 T CB 0.843 69.415 68.868 -0.493 0.000 1.072 129 T HN 0.305 nan 8.240 nan 0.000 0.473 130 F N 0.829 120.628 119.950 -0.252 0.000 2.577 130 F HA 0.600 5.108 4.527 -0.031 0.000 0.318 130 F C 0.021 175.924 175.800 0.171 0.000 1.065 130 F CA -0.992 56.993 58.000 -0.025 0.000 0.929 130 F CB 2.361 41.376 39.000 0.025 0.000 1.237 130 F HN 0.791 nan 8.300 nan 0.000 0.468 131 Q N 1.316 121.388 119.800 0.453 0.000 2.337 131 Q HA 0.521 4.832 4.340 -0.049 0.000 0.266 131 Q C -0.591 175.585 176.000 0.292 0.000 1.023 131 Q CA -1.134 54.891 55.803 0.370 0.000 0.829 131 Q CB 2.324 31.151 28.738 0.148 0.000 1.306 131 Q HN 0.552 nan 8.270 nan 0.000 0.449 132 R N 1.347 121.859 120.500 0.019 0.000 2.502 132 R HA 0.203 4.514 4.340 -0.049 0.000 0.292 132 R C -0.224 175.924 176.300 -0.252 0.000 0.998 132 R CA 0.524 56.306 56.100 -0.531 0.000 1.056 132 R CB 0.467 30.453 30.300 -0.524 0.000 0.939 132 R HN 0.820 nan 8.270 nan 0.000 0.411 133 A N 0.000 122.654 122.820 -0.276 0.000 2.254 133 A HA 0.000 4.291 4.320 -0.049 0.000 0.244 133 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 133 A CB 0.000 18.925 19.000 -0.124 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486