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 1xae_1_A DATA FIRST_RESID 6 DATA SEQUENCE HGLKEEMTMK YHMEGXVNGH KFVITGEGIG YPFKGKQTIN LXVIEGGPLP DATA SEQUENCE FSEDILSAGX XXXDRIFTEY PQDIVDYFKN SCPAGYTWGR SFLFEDGAVC DATA SEQUENCE ICNVDITVSV KENCIYHKSI FNGMNFPADG PVMKKMTTNW EASCEKIMPV DATA SEQUENCE PKQGILKGDV SMYLLLKDGG RYRCQFDTVY KAKSVPSKMP EWHFIQHKLL DATA SEQUENCE REDRSDAKNQ KWQLTEHAIA FPSAL 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.356 175.328 0.046 0.000 0.993 6 H CA 0.000 56.076 56.048 0.047 0.000 1.023 6 H CB 0.000 29.785 29.762 0.039 0.000 1.292 7 G N 1.501 110.382 108.800 0.134 0.000 2.179 7 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 7 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 7 G C 0.119 175.092 174.900 0.122 0.000 0.990 7 G CA 0.181 45.340 45.100 0.099 0.000 0.646 7 G HN 0.143 nan 8.290 nan 0.000 0.517 8 L N 0.424 121.761 121.223 0.191 0.000 2.417 8 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 8 L C 0.764 177.794 176.870 0.266 0.000 1.158 8 L CA -0.540 54.422 54.840 0.204 0.000 0.819 8 L CB 0.710 42.892 42.059 0.205 0.000 1.112 8 L HN -0.093 nan 8.230 nan 0.000 0.458 9 K N 0.982 121.501 120.400 0.199 0.000 2.090 9 K HA 0.185 4.505 4.320 -0.000 0.000 0.249 9 K C 0.595 177.384 176.600 0.315 0.000 0.995 9 K CA -0.451 55.955 56.287 0.198 0.000 0.914 9 K CB 1.037 33.607 32.500 0.116 0.000 1.057 9 K HN 0.376 nan 8.250 nan 0.000 0.462 10 E N 0.645 121.024 120.200 0.298 0.000 2.106 10 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 10 E C -0.368 176.461 176.600 0.383 0.000 0.984 10 E CA 1.117 57.765 56.400 0.415 0.000 0.806 10 E CB 0.321 30.198 29.700 0.294 0.000 0.750 10 E HN 0.460 nan 8.360 nan 0.000 0.458 11 E N -0.048 120.285 120.200 0.221 0.000 2.199 11 E HA 0.284 4.634 4.350 -0.000 0.000 0.269 11 E C -0.933 175.620 176.600 -0.078 0.000 0.899 11 E CA -0.535 55.826 56.400 -0.064 0.000 0.772 11 E CB 0.738 30.530 29.700 0.153 0.000 1.155 11 E HN -0.031 nan 8.360 nan 0.000 0.408 12 M N 1.813 121.317 119.600 -0.161 0.000 2.619 12 M HA 0.337 4.817 4.480 -0.000 0.000 0.297 12 M C -0.433 175.862 176.300 -0.008 0.000 1.229 12 M CA -0.812 54.489 55.300 0.000 0.000 0.860 12 M CB 1.851 34.527 32.600 0.127 0.000 1.741 12 M HN 0.591 nan 8.290 nan 0.000 0.462 13 T N 0.109 114.667 114.554 0.006 0.000 2.912 13 T HA 0.939 5.288 4.350 -0.000 0.000 0.288 13 T C -0.355 174.310 174.700 -0.057 0.000 1.030 13 T CA -0.872 61.209 62.100 -0.031 0.000 1.020 13 T CB 1.913 70.753 68.868 -0.048 0.000 1.056 13 T HN 0.670 nan 8.240 nan 0.000 0.480 14 M N 0.116 119.657 119.600 -0.098 0.000 2.575 14 M HA 0.657 5.137 4.480 -0.000 0.000 0.284 14 M C -1.586 174.482 176.300 -0.386 0.000 1.253 14 M CA -1.038 54.133 55.300 -0.216 0.000 0.861 14 M CB 1.966 34.576 32.600 0.016 0.000 1.733 14 M HN 0.470 nan 8.290 nan 0.000 0.462 15 K N 1.191 121.198 120.400 -0.655 0.000 2.318 15 K HA 0.706 5.026 4.320 -0.000 0.000 0.249 15 K C -1.998 174.245 176.600 -0.594 0.000 0.942 15 K CA -0.365 55.603 56.287 -0.532 0.000 0.808 15 K CB 2.477 34.635 32.500 -0.570 0.000 1.189 15 K HN 0.763 nan 8.250 nan 0.000 0.428 16 Y N 0.646 121.016 120.300 0.117 0.000 2.425 16 Y HA 0.324 4.874 4.550 -0.000 0.000 0.344 16 Y C -0.029 175.994 175.900 0.206 0.000 0.969 16 Y CA -0.763 57.432 58.100 0.158 0.000 1.052 16 Y CB 1.841 40.335 38.460 0.058 0.000 1.215 16 Y HN 0.487 nan 8.280 nan 0.000 0.451 17 H N 4.876 124.088 119.070 0.238 0.000 3.239 17 H HA 0.362 4.918 4.556 -0.000 0.000 0.320 17 H C -1.780 173.641 175.328 0.155 0.000 1.074 17 H CA -0.516 55.629 56.048 0.160 0.000 1.553 17 H CB 1.125 30.955 29.762 0.112 0.000 1.752 17 H HN 0.831 nan 8.280 nan 0.000 0.513 18 M N 4.708 124.225 119.600 -0.138 0.000 2.205 18 M HA 0.332 4.812 4.480 -0.000 0.000 0.344 18 M C -1.142 175.002 176.300 -0.261 0.000 1.085 18 M CA -0.424 54.803 55.300 -0.121 0.000 1.001 18 M CB 1.310 33.993 32.600 0.139 0.000 1.626 18 M HN 0.585 nan 8.290 nan 0.000 0.442 19 E N 3.247 123.267 120.200 -0.299 0.000 2.145 19 E HA 0.641 4.990 4.350 -0.000 0.000 0.270 19 E C -0.613 175.780 176.600 -0.345 0.000 0.906 19 E CA -0.435 55.773 56.400 -0.319 0.000 0.761 19 E CB 2.110 31.658 29.700 -0.254 0.000 1.116 19 E HN 0.942 nan 8.360 nan 0.000 0.408 23 N N 3.257 122.033 118.700 0.126 0.000 2.754 23 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 23 N C 1.118 176.708 175.510 0.133 0.000 1.093 23 N CA 2.282 55.409 53.050 0.129 0.000 0.699 23 N CB -1.020 37.549 38.487 0.136 0.000 1.016 23 N HN 1.873 nan 8.380 nan 0.000 0.552 24 G N -1.604 107.274 108.800 0.130 0.000 2.217 24 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.246 24 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.246 24 G C -0.121 174.884 174.900 0.175 0.000 0.990 24 G CA 0.429 45.603 45.100 0.123 0.000 0.627 24 G HN 0.829 nan 8.290 nan 0.000 0.522 25 H N 1.998 121.159 119.070 0.153 0.000 2.782 25 H HA 0.586 5.142 4.556 -0.000 0.000 0.285 25 H C 0.349 175.864 175.328 0.313 0.000 1.093 25 H CA 0.296 56.487 56.048 0.239 0.000 1.410 25 H CB 0.475 30.438 29.762 0.335 0.000 1.439 25 H HN 0.145 nan 8.280 nan 0.000 0.469 26 K N 5.382 125.712 120.400 -0.116 0.000 2.174 26 K HA 0.414 4.734 4.320 -0.000 0.000 0.275 26 K C -0.763 175.757 176.600 -0.133 0.000 1.015 26 K CA -0.309 55.888 56.287 -0.150 0.000 0.933 26 K CB 0.390 32.800 32.500 -0.150 0.000 1.025 26 K HN 0.592 nan 8.250 nan 0.000 0.463 27 F N -2.713 117.227 119.950 -0.015 0.000 2.711 27 F HA 0.799 5.326 4.527 -0.000 0.000 0.313 27 F C -1.184 174.657 175.800 0.069 0.000 1.141 27 F CA -1.433 56.593 58.000 0.044 0.000 0.941 27 F CB 1.128 40.252 39.000 0.205 0.000 1.349 27 F HN 0.209 nan 8.300 nan 0.000 0.464 28 V N 2.584 122.687 119.914 0.315 0.000 2.567 28 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 28 V C -0.746 175.513 176.094 0.274 0.000 1.047 28 V CA -0.529 61.900 62.300 0.215 0.000 0.880 28 V CB 1.671 33.582 31.823 0.148 0.000 1.009 28 V HN 0.703 nan 8.190 nan 0.000 0.429 29 I N 4.429 125.161 120.570 0.269 0.000 2.474 29 I HA 0.710 4.880 4.170 -0.000 0.000 0.294 29 I C 0.173 176.397 176.117 0.178 0.000 1.005 29 I CA -0.370 61.040 61.300 0.183 0.000 1.113 29 I CB 2.535 40.639 38.000 0.174 0.000 1.289 29 I HN 0.692 nan 8.210 nan 0.000 0.436 30 T N 1.348 115.971 114.554 0.115 0.000 2.907 30 T HA 0.913 5.263 4.350 -0.000 0.000 0.292 30 T C -0.290 174.452 174.700 0.070 0.000 1.043 30 T CA -0.847 61.344 62.100 0.152 0.000 1.003 30 T CB 2.229 71.175 68.868 0.130 0.000 1.084 30 T HN 0.867 nan 8.240 nan 0.000 0.483 31 G N 0.621 109.518 108.800 0.160 0.000 2.687 31 G HA2 0.718 4.678 3.960 -0.000 0.000 0.291 31 G HA3 0.718 4.678 3.960 -0.000 0.000 0.291 31 G C -1.948 173.089 174.900 0.229 0.000 1.420 31 G CA -1.098 44.086 45.100 0.140 0.000 0.796 31 G HN 1.038 nan 8.290 nan 0.000 0.485 32 E N -1.696 118.626 120.200 0.204 0.000 2.372 32 E HA 0.721 5.071 4.350 -0.000 0.000 0.279 32 E C -0.359 176.331 176.600 0.149 0.000 0.946 32 E CA -0.662 55.826 56.400 0.146 0.000 0.769 32 E CB 1.609 31.330 29.700 0.035 0.000 1.230 32 E HN 1.291 nan 8.360 nan 0.000 0.442 33 G N 1.060 109.941 108.800 0.135 0.000 2.660 33 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 33 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 33 G C -1.453 173.448 174.900 0.002 0.000 1.432 33 G CA -0.830 44.315 45.100 0.076 0.000 0.807 33 G HN 0.430 nan 8.290 nan 0.000 0.485 34 I N 0.362 120.911 120.570 -0.035 0.000 2.569 34 I HA 0.738 4.907 4.170 -0.000 0.000 0.296 34 I C 0.459 176.480 176.117 -0.161 0.000 1.028 34 I CA -0.438 60.812 61.300 -0.082 0.000 1.082 34 I CB 1.744 39.730 38.000 -0.024 0.000 1.264 34 I HN 0.810 nan 8.210 nan 0.000 0.429 35 G N 4.458 113.099 108.800 -0.265 0.000 2.684 35 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 35 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 35 G C -2.189 172.460 174.900 -0.418 0.000 1.425 35 G CA -0.292 44.742 45.100 -0.109 0.000 0.822 35 G HN 0.390 nan 8.290 nan 0.000 0.482 36 Y N 1.128 121.702 120.300 0.456 0.000 2.749 36 Y HA 0.328 4.877 4.550 -0.000 0.000 0.343 36 Y C -1.590 174.344 175.900 0.056 0.000 1.015 36 Y CA -1.918 56.316 58.100 0.224 0.000 1.270 36 Y CB 2.180 40.733 38.460 0.156 0.000 1.097 36 Y HN 0.349 nan 8.280 nan 0.000 0.571 37 P HA -0.258 nan 4.420 nan 0.000 0.217 37 P C 1.141 178.096 177.300 -0.574 0.000 1.158 37 P CA 1.905 64.515 63.100 -0.816 0.000 0.887 37 P CB 0.102 31.106 31.700 -1.161 0.000 0.792 38 F N -0.773 119.198 119.950 0.035 0.000 2.456 38 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 38 F C 2.280 178.140 175.800 0.100 0.000 1.104 38 F CA 0.812 58.853 58.000 0.069 0.000 1.435 38 F CB -0.667 38.370 39.000 0.062 0.000 1.078 38 F HN -0.206 nan 8.300 nan 0.000 0.546 39 K N -0.413 120.135 120.400 0.246 0.000 2.314 39 K HA 0.291 4.611 4.320 -0.000 0.000 0.198 39 K C 1.581 178.274 176.600 0.154 0.000 1.045 39 K CA 0.558 56.954 56.287 0.181 0.000 0.988 39 K CB -0.357 32.237 32.500 0.157 0.000 0.783 39 K HN 0.464 nan 8.250 nan 0.000 0.484 40 G N 1.776 110.685 108.800 0.182 0.000 2.176 40 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.252 40 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.252 40 G C -0.240 174.823 174.900 0.273 0.000 1.024 40 G CA 0.656 45.894 45.100 0.230 0.000 0.755 40 G HN 0.456 nan 8.290 nan 0.000 0.507 41 K N -0.214 120.348 120.400 0.271 0.000 2.318 41 K HA 0.700 5.020 4.320 -0.000 0.000 0.249 41 K C 0.007 176.781 176.600 0.291 0.000 0.942 41 K CA -0.778 55.632 56.287 0.205 0.000 0.808 41 K CB 1.700 34.227 32.500 0.046 0.000 1.189 41 K HN 0.511 nan 8.250 nan 0.000 0.428 42 Q N 0.016 119.888 119.800 0.121 0.000 2.386 42 Q HA 0.448 4.788 4.340 -0.000 0.000 0.274 42 Q C -1.396 174.591 176.000 -0.021 0.000 1.011 42 Q CA -1.036 54.734 55.803 -0.054 0.000 0.867 42 Q CB 2.068 30.562 28.738 -0.407 0.000 1.409 42 Q HN 0.336 nan 8.270 nan 0.000 0.395 43 T N 2.981 117.517 114.554 -0.029 0.000 2.890 43 T HA 0.605 4.954 4.350 -0.000 0.000 0.295 43 T C -0.602 174.069 174.700 -0.048 0.000 0.993 43 T CA -0.597 61.498 62.100 -0.008 0.000 0.979 43 T CB 0.578 69.472 68.868 0.042 0.000 0.967 43 T HN 0.610 nan 8.240 nan 0.000 0.441 44 I N 1.463 121.979 120.570 -0.089 0.000 2.740 44 I HA 0.698 4.868 4.170 -0.000 0.000 0.303 44 I C -1.188 174.841 176.117 -0.147 0.000 1.044 44 I CA -1.017 60.199 61.300 -0.139 0.000 1.064 44 I CB 2.250 40.047 38.000 -0.338 0.000 1.249 44 I HN 0.399 nan 8.210 nan 0.000 0.433 45 N N 5.534 124.148 118.700 -0.144 0.000 2.417 45 N HA 0.635 5.374 4.740 -0.000 0.000 0.274 45 N C -1.092 174.254 175.510 -0.274 0.000 0.987 45 N CA -0.564 52.377 53.050 -0.181 0.000 0.912 45 N CB 2.068 40.495 38.487 -0.101 0.000 1.177 45 N HN 0.470 nan 8.380 nan 0.000 0.490 49 I N -0.714 119.906 120.570 0.083 0.000 3.728 49 I HA 0.506 4.676 4.170 -0.000 0.000 0.307 49 I C 0.447 176.616 176.117 0.087 0.000 1.276 49 I CA 0.949 62.292 61.300 0.072 0.000 1.285 49 I CB 0.440 38.479 38.000 0.066 0.000 1.038 49 I HN 0.614 nan 8.210 nan 0.000 0.445 50 E N 0.211 120.485 120.200 0.123 0.000 2.354 50 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 50 E C 0.068 176.773 176.600 0.174 0.000 0.938 50 E CA -0.085 56.386 56.400 0.117 0.000 0.777 50 E CB 1.918 31.675 29.700 0.094 0.000 1.222 50 E HN 0.255 nan 8.360 nan 0.000 0.423 51 G N 1.928 110.808 108.800 0.134 0.000 2.184 51 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 51 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 51 G C 0.425 175.537 174.900 0.354 0.000 0.975 51 G CA 0.068 45.269 45.100 0.169 0.000 0.642 51 G HN 0.696 nan 8.290 nan 0.000 0.536 52 G N 0.129 109.050 108.800 0.201 0.000 2.476 52 G HA2 0.666 4.626 3.960 -0.000 0.000 0.286 52 G HA3 0.666 4.626 3.960 -0.000 0.000 0.286 52 G C -1.450 173.501 174.900 0.086 0.000 1.177 52 G CA -0.507 44.666 45.100 0.122 0.000 0.870 52 G HN 0.274 nan 8.290 nan 0.000 0.528 53 P HA 0.257 nan 4.420 nan 0.000 0.275 53 P C -0.133 177.087 177.300 -0.133 0.000 1.228 53 P CA -0.469 62.605 63.100 -0.043 0.000 0.786 53 P CB 0.908 32.566 31.700 -0.069 0.000 0.927 54 L N 4.262 125.317 121.223 -0.281 0.000 2.455 54 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 54 L C -1.119 175.350 176.870 -0.669 0.000 1.174 54 L CA -1.290 53.168 54.840 -0.636 0.000 0.869 54 L CB 0.117 41.481 42.059 -1.159 0.000 1.130 54 L HN 0.298 nan 8.230 nan 0.000 0.474 55 P HA -0.062 nan 4.420 nan 0.000 0.233 55 P C -0.301 176.857 177.300 -0.236 0.000 1.167 55 P CA 0.942 63.815 63.100 -0.377 0.000 0.770 55 P CB 0.013 31.513 31.700 -0.332 0.000 0.837 56 F N -2.404 117.337 119.950 -0.349 0.000 2.631 56 F HA 0.681 5.208 4.527 -0.001 0.000 0.350 56 F C 0.556 176.126 175.800 -0.383 0.000 1.080 56 F CA -1.936 55.842 58.000 -0.371 0.000 1.026 56 F CB 0.128 38.856 39.000 -0.454 0.000 1.347 56 F HN -0.423 nan 8.300 nan 0.000 0.501 57 S N 0.385 115.974 115.700 -0.186 0.000 2.498 57 S HA 0.067 4.537 4.470 -0.000 0.000 0.281 57 S C 0.791 175.215 174.600 -0.293 0.000 1.265 57 S CA -0.194 57.842 58.200 -0.273 0.000 1.071 57 S CB -0.023 63.046 63.200 -0.219 0.000 0.894 57 S HN 0.797 nan 8.310 nan 0.000 0.491 58 E N 2.987 122.875 120.200 -0.521 0.000 2.472 58 E HA -0.137 4.213 4.350 -0.000 0.000 0.200 58 E C 0.280 176.609 176.600 -0.452 0.000 1.046 58 E CA 0.693 56.672 56.400 -0.701 0.000 0.871 58 E CB -0.131 28.746 29.700 -1.372 0.000 0.806 58 E HN 0.664 nan 8.360 nan 0.000 0.533 59 D N 1.635 121.877 120.400 -0.265 0.000 2.277 59 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 59 D C 2.159 178.645 176.300 0.310 0.000 0.962 59 D CA 0.780 54.758 54.000 -0.038 0.000 0.865 59 D CB -0.099 40.587 40.800 -0.190 0.000 0.939 59 D HN 0.514 nan 8.370 nan 0.000 0.510 60 I N -1.914 118.773 120.570 0.194 0.000 2.676 60 I HA -0.115 4.055 4.170 -0.000 0.000 0.259 60 I C 1.908 178.117 176.117 0.153 0.000 1.194 60 I CA 0.887 62.427 61.300 0.400 0.000 1.473 60 I CB -0.327 37.803 38.000 0.216 0.000 1.096 60 I HN -0.138 nan 8.210 nan 0.000 0.443 61 L N 0.191 121.348 121.223 -0.110 0.000 2.270 61 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 61 L C 2.610 179.518 176.870 0.063 0.000 1.104 61 L CA 0.319 54.977 54.840 -0.303 0.000 0.804 61 L CB -0.771 41.145 42.059 -0.239 0.000 0.937 61 L HN 0.173 nan 8.230 nan 0.000 0.450 62 S N 1.344 117.164 115.700 0.200 0.000 2.422 62 S HA -0.375 4.094 4.470 -0.000 0.000 0.248 62 S C 2.094 176.818 174.600 0.207 0.000 1.069 62 S CA 2.174 60.520 58.200 0.244 0.000 1.214 62 S CB -0.549 62.850 63.200 0.332 0.000 1.122 62 S HN 0.562 nan 8.310 nan 0.000 0.432 63 A N 1.470 124.424 122.820 0.223 0.000 2.172 63 A HA 0.325 4.645 4.320 -0.000 0.000 0.216 63 A C 1.209 178.994 177.584 0.334 0.000 1.154 63 A CA 1.050 53.185 52.037 0.164 0.000 0.701 63 A CB -0.876 18.156 19.000 0.053 0.000 0.789 63 A HN 0.531 nan 8.150 nan 0.000 0.465 70 R N 2.058 122.618 120.500 0.100 0.000 2.303 70 R HA 0.030 4.370 4.340 -0.000 0.000 0.225 70 R C 1.757 177.906 176.300 -0.251 0.000 1.114 70 R CA 0.346 56.174 56.100 -0.453 0.000 1.007 70 R CB -0.008 29.223 30.300 -1.781 0.000 0.861 70 R HN 0.592 nan 8.270 nan 0.000 0.471 71 I N -0.073 120.540 120.570 0.071 0.000 2.286 71 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 71 I C 0.418 176.396 176.117 -0.232 0.000 1.115 71 I CA 1.024 62.298 61.300 -0.045 0.000 1.392 71 I CB -0.148 37.843 38.000 -0.016 0.000 1.065 71 I HN -0.070 nan 8.210 nan 0.000 0.418 72 F N 1.437 121.410 119.950 0.038 0.000 2.661 72 F HA 0.170 4.696 4.527 -0.000 0.000 0.356 72 F C 0.162 176.004 175.800 0.070 0.000 1.244 72 F CA 0.313 58.340 58.000 0.046 0.000 1.290 72 F CB -0.403 38.645 39.000 0.080 0.000 1.677 72 F HN -0.198 nan 8.300 nan 0.000 0.649 73 T N 0.251 114.886 114.554 0.134 0.000 3.143 73 T HA 0.095 4.444 4.350 -0.000 0.000 0.312 73 T C -0.644 174.171 174.700 0.192 0.000 0.986 73 T CA -0.881 61.317 62.100 0.164 0.000 1.024 73 T CB 1.430 70.416 68.868 0.197 0.000 1.030 73 T HN 0.411 nan 8.240 nan 0.000 0.448 74 E N 3.685 123.952 120.200 0.111 0.000 2.166 74 E HA 0.184 4.534 4.350 -0.000 0.000 0.279 74 E C -1.107 175.486 176.600 -0.013 0.000 1.095 74 E CA -0.261 56.197 56.400 0.097 0.000 0.888 74 E CB 0.394 30.146 29.700 0.087 0.000 1.041 74 E HN 0.503 nan 8.360 nan 0.000 0.414 75 Y N 4.688 124.966 120.300 -0.036 0.000 2.352 75 Y HA 0.340 4.889 4.550 -0.000 0.000 0.326 75 Y C -1.739 174.120 175.900 -0.070 0.000 1.166 75 Y CA -2.143 55.913 58.100 -0.073 0.000 1.182 75 Y CB 1.157 39.598 38.460 -0.033 0.000 1.216 75 Y HN 0.583 nan 8.280 nan 0.000 0.474 76 P HA 0.202 nan 4.420 nan 0.000 0.276 76 P C 0.018 177.346 177.300 0.045 0.000 1.252 76 P CA -0.127 62.965 63.100 -0.013 0.000 0.802 76 P CB 0.778 32.434 31.700 -0.072 0.000 1.035 77 Q N 1.097 120.912 119.800 0.025 0.000 2.167 77 Q HA -0.141 4.198 4.340 -0.000 0.000 0.202 77 Q C 1.314 177.319 176.000 0.009 0.000 0.970 77 Q CA 2.025 57.843 55.803 0.024 0.000 0.855 77 Q CB -1.395 27.349 28.738 0.010 0.000 0.911 77 Q HN 0.714 nan 8.270 nan 0.000 0.438 78 D N -0.805 119.591 120.400 -0.007 0.000 2.348 78 D HA 0.019 4.659 4.640 -0.000 0.000 0.216 78 D C 0.536 176.816 176.300 -0.034 0.000 0.970 78 D CA 0.295 54.282 54.000 -0.022 0.000 0.889 78 D CB 0.066 40.848 40.800 -0.031 0.000 0.912 78 D HN 0.583 nan 8.370 nan 0.000 0.524 79 I N 1.705 122.264 120.570 -0.017 0.000 2.404 79 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 79 I C 0.092 176.231 176.117 0.037 0.000 0.992 79 I CA -1.148 60.136 61.300 -0.027 0.000 1.149 79 I CB 2.448 40.381 38.000 -0.113 0.000 1.315 79 I HN -0.307 nan 8.210 nan 0.000 0.446 80 V N 4.523 124.420 119.914 -0.027 0.000 2.529 80 V HA -0.050 4.069 4.120 -0.000 0.000 0.292 80 V C 0.432 176.387 176.094 -0.232 0.000 1.028 80 V CA 0.271 62.526 62.300 -0.076 0.000 1.074 80 V CB 0.614 32.407 31.823 -0.051 0.000 0.958 80 V HN 0.680 nan 8.190 nan 0.000 0.481 81 D N 3.621 123.778 120.400 -0.406 0.000 2.524 81 D HA 0.082 4.722 4.640 -0.000 0.000 0.222 81 D C 0.752 176.720 176.300 -0.552 0.000 1.142 81 D CA -0.390 53.112 54.000 -0.829 0.000 0.973 81 D CB 0.132 40.498 40.800 -0.722 0.000 1.025 81 D HN 0.591 nan 8.370 nan 0.000 0.519 82 Y N 2.964 122.843 120.300 -0.700 0.000 2.102 82 Y HA -0.366 4.184 4.550 -0.000 0.000 0.280 82 Y C 1.200 176.612 175.900 -0.813 0.000 1.178 82 Y CA 1.975 59.624 58.100 -0.753 0.000 1.146 82 Y CB -0.188 37.707 38.460 -0.942 0.000 0.968 82 Y HN 0.297 nan 8.280 nan 0.000 0.504 83 F N -0.004 119.762 119.950 -0.306 0.000 2.075 83 F HA -0.148 4.378 4.527 -0.000 0.000 0.297 83 F C 2.408 177.930 175.800 -0.464 0.000 1.113 83 F CA 1.748 59.461 58.000 -0.478 0.000 1.218 83 F CB -0.818 37.908 39.000 -0.457 0.000 0.984 83 F HN -0.190 nan 8.300 nan 0.000 0.472 84 K N 0.277 120.477 120.400 -0.333 0.000 2.057 84 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 84 K C 1.744 177.764 176.600 -0.967 0.000 1.050 84 K CA 1.211 57.213 56.287 -0.476 0.000 0.935 84 K CB -0.299 32.010 32.500 -0.318 0.000 0.715 84 K HN 0.162 nan 8.250 nan 0.000 0.439 85 N N 0.808 118.941 118.700 -0.945 0.000 2.348 85 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 85 N C 1.663 176.865 175.510 -0.514 0.000 1.019 85 N CA 1.472 54.018 53.050 -0.839 0.000 0.880 85 N CB -0.296 37.938 38.487 -0.422 0.000 0.965 85 N HN 0.220 nan 8.380 nan 0.000 0.437 86 S N -0.165 115.259 115.700 -0.461 0.000 2.469 86 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 86 S C 1.069 175.604 174.600 -0.108 0.000 0.998 86 S CA 0.035 58.077 58.200 -0.262 0.000 0.957 86 S CB -0.514 62.574 63.200 -0.187 0.000 0.764 86 S HN 0.226 nan 8.310 nan 0.000 0.514 87 C N 3.853 123.071 119.300 -0.137 0.000 2.642 87 C HA 0.341 4.801 4.460 -0.000 0.000 0.420 87 C C -0.437 174.564 174.990 0.019 0.000 1.349 87 C CA -0.817 58.193 59.018 -0.013 0.000 1.821 87 C CB 0.712 28.477 27.740 0.041 0.000 2.637 87 C HN 0.536 nan 8.230 nan 0.000 0.605 88 P HA 0.144 nan 4.420 nan 0.000 0.277 88 P C 0.907 178.231 177.300 0.041 0.000 1.260 88 P CA 0.429 63.554 63.100 0.043 0.000 0.878 88 P CB 0.165 31.889 31.700 0.040 0.000 1.319 89 A N 0.406 123.247 122.820 0.034 0.000 1.969 89 A HA 0.373 4.693 4.320 -0.000 0.000 0.218 89 A C 1.370 178.992 177.584 0.063 0.000 1.169 89 A CA 1.640 53.699 52.037 0.037 0.000 0.635 89 A CB -1.357 17.659 19.000 0.027 0.000 0.810 89 A HN 0.411 nan 8.150 nan 0.000 0.445 90 G N -2.131 106.732 108.800 0.106 0.000 2.512 90 G HA2 0.118 4.078 3.960 -0.000 0.000 0.210 90 G HA3 0.118 4.078 3.960 -0.000 0.000 0.210 90 G C -0.283 174.809 174.900 0.320 0.000 1.295 90 G CA 0.107 45.333 45.100 0.210 0.000 0.934 90 G HN 1.913 nan 8.290 nan 0.000 0.554 91 Y N -2.762 117.617 120.300 0.131 0.000 2.764 91 Y HA 0.835 5.385 4.550 -0.000 0.000 0.331 91 Y C 0.007 176.038 175.900 0.217 0.000 1.280 91 Y CA -0.250 57.964 58.100 0.190 0.000 1.065 91 Y CB 1.103 39.739 38.460 0.293 0.000 1.319 91 Y HN 1.590 nan 8.280 nan 0.000 0.453 92 T N -0.795 113.874 114.554 0.190 0.000 2.906 92 T HA 0.695 5.045 4.350 -0.000 0.000 0.295 92 T C -1.439 173.459 174.700 0.330 0.000 1.075 92 T CA -0.557 61.574 62.100 0.051 0.000 1.005 92 T CB 2.176 71.062 68.868 0.031 0.000 1.136 92 T HN 1.348 nan 8.240 nan 0.000 0.498 93 W N 0.441 121.807 121.300 0.110 0.000 3.217 93 W HA 0.696 5.356 4.660 -0.000 0.000 0.323 93 W C -1.261 175.263 176.519 0.009 0.000 1.216 93 W CA -1.702 55.706 57.345 0.105 0.000 1.194 93 W CB 1.505 31.085 29.460 0.200 0.000 1.397 93 W HN 1.123 nan 8.180 nan 0.000 0.537 94 G N 2.432 111.457 108.800 0.375 0.000 2.542 94 G HA2 0.654 4.614 3.960 -0.000 0.000 0.311 94 G HA3 0.654 4.614 3.960 -0.000 0.000 0.311 94 G C -1.933 173.130 174.900 0.271 0.000 1.298 94 G CA -1.199 44.044 45.100 0.239 0.000 0.973 94 G HN 0.648 nan 8.290 nan 0.000 0.487 95 R N 0.550 121.204 120.500 0.257 0.000 2.604 95 R HA 0.587 4.927 4.340 -0.000 0.000 0.281 95 R C -0.469 175.754 176.300 -0.128 0.000 1.020 95 R CA -0.525 55.537 56.100 -0.063 0.000 0.899 95 R CB 1.839 31.932 30.300 -0.344 0.000 1.205 95 R HN 0.708 nan 8.270 nan 0.000 0.450 96 S N 3.359 118.917 115.700 -0.237 0.000 2.508 96 S HA 0.563 5.033 4.470 -0.000 0.000 0.284 96 S C -0.798 173.636 174.600 -0.277 0.000 1.192 96 S CA -0.574 57.555 58.200 -0.118 0.000 1.070 96 S CB 0.719 63.875 63.200 -0.072 0.000 1.004 96 S HN 0.369 nan 8.310 nan 0.000 0.493 97 F N 2.412 122.270 119.950 -0.153 0.000 2.382 97 F HA 0.485 5.012 4.527 -0.000 0.000 0.361 97 F C -0.641 175.061 175.800 -0.163 0.000 1.109 97 F CA -1.131 56.758 58.000 -0.185 0.000 1.031 97 F CB 1.133 40.064 39.000 -0.114 0.000 1.234 97 F HN 0.400 nan 8.300 nan 0.000 0.445 98 L N 4.891 126.070 121.223 -0.073 0.000 2.297 98 L HA 0.446 4.785 4.340 -0.000 0.000 0.277 98 L C -0.551 176.244 176.870 -0.125 0.000 1.040 98 L CA -0.271 54.542 54.840 -0.045 0.000 0.867 98 L CB -0.137 41.905 42.059 -0.030 0.000 1.244 98 L HN 0.327 nan 8.230 nan 0.000 0.433 99 F N 1.242 121.219 119.950 0.044 0.000 2.410 99 F HA 0.104 4.631 4.527 -0.000 0.000 0.334 99 F C 1.858 177.671 175.800 0.023 0.000 1.134 99 F CA -0.203 57.790 58.000 -0.011 0.000 1.227 99 F CB 0.679 39.720 39.000 0.067 0.000 1.194 99 F HN 0.606 nan 8.300 nan 0.000 0.571 100 E N 1.315 121.649 120.200 0.223 0.000 2.204 100 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 100 E C 0.808 177.579 176.600 0.284 0.000 0.990 100 E CA 1.640 58.180 56.400 0.233 0.000 0.821 100 E CB -0.357 29.472 29.700 0.215 0.000 0.750 100 E HN 0.784 nan 8.360 nan 0.000 0.477 101 D N -0.698 119.953 120.400 0.417 0.000 2.328 101 D HA 0.095 4.734 4.640 -0.000 0.000 0.226 101 D C 1.278 177.661 176.300 0.140 0.000 1.066 101 D CA 0.727 54.876 54.000 0.248 0.000 0.861 101 D CB 0.312 41.234 40.800 0.203 0.000 0.912 101 D HN 0.371 nan 8.370 nan 0.000 0.521 102 G N -0.528 108.349 108.800 0.129 0.000 2.232 102 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.226 102 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.226 102 G C 0.559 175.444 174.900 -0.025 0.000 0.996 102 G CA 0.053 45.181 45.100 0.048 0.000 0.626 102 G HN 0.820 nan 8.290 nan 0.000 0.509 103 A N 0.006 122.768 122.820 -0.096 0.000 2.498 103 A HA 0.602 4.922 4.320 -0.000 0.000 0.239 103 A C 0.323 177.785 177.584 -0.204 0.000 1.068 103 A CA 0.857 52.602 52.037 -0.487 0.000 0.766 103 A CB 0.843 18.954 19.000 -1.482 0.000 1.003 103 A HN 1.212 nan 8.150 nan 0.000 0.497 104 V N 2.013 121.769 119.914 -0.263 0.000 2.540 104 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 104 V C -0.349 175.727 176.094 -0.030 0.000 1.035 104 V CA -0.418 61.857 62.300 -0.042 0.000 0.873 104 V CB 1.455 33.257 31.823 -0.036 0.000 0.992 104 V HN 1.084 nan 8.190 nan 0.000 0.428 105 C N 5.575 124.936 119.300 0.101 0.000 2.797 105 C HA 0.721 5.181 4.460 -0.000 0.000 0.306 105 C C -0.435 174.579 174.990 0.040 0.000 1.207 105 C CA -0.822 58.165 59.018 -0.051 0.000 1.507 105 C CB 1.351 28.934 27.740 -0.262 0.000 2.028 105 C HN 0.744 nan 8.230 nan 0.000 0.475 106 I N 1.507 121.970 120.570 -0.178 0.000 2.545 106 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 106 I C -0.624 175.391 176.117 -0.170 0.000 1.040 106 I CA -0.157 61.120 61.300 -0.039 0.000 1.068 106 I CB 1.675 39.649 38.000 -0.044 0.000 1.251 106 I HN 0.608 nan 8.210 nan 0.000 0.424 107 C N 6.030 125.409 119.300 0.132 0.000 2.482 107 C HA 0.497 4.957 4.460 -0.000 0.000 0.317 107 C C -0.835 174.156 174.990 0.001 0.000 1.197 107 C CA -0.393 58.705 59.018 0.134 0.000 1.432 107 C CB 1.013 29.072 27.740 0.531 0.000 2.062 107 C HN 0.759 nan 8.230 nan 0.000 0.471 108 N N 3.822 122.419 118.700 -0.171 0.000 2.399 108 N HA 0.603 5.343 4.740 -0.000 0.000 0.280 108 N C -1.312 173.889 175.510 -0.514 0.000 1.008 108 N CA -0.131 52.724 53.050 -0.324 0.000 0.894 108 N CB 2.157 40.544 38.487 -0.165 0.000 1.273 108 N HN 0.521 nan 8.380 nan 0.000 0.486 109 V N 1.792 121.139 119.914 -0.944 0.000 2.555 109 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 109 V C -0.401 175.376 176.094 -0.530 0.000 1.038 109 V CA -0.739 61.052 62.300 -0.848 0.000 0.887 109 V CB 2.070 33.143 31.823 -1.250 0.000 0.991 109 V HN 0.530 nan 8.190 nan 0.000 0.434 110 D N 3.761 123.992 120.400 -0.282 0.000 2.462 110 D HA 0.394 5.033 4.640 -0.000 0.000 0.245 110 D C -0.654 175.553 176.300 -0.154 0.000 1.122 110 D CA -0.395 53.492 54.000 -0.189 0.000 0.864 110 D CB 0.852 41.584 40.800 -0.114 0.000 1.098 110 D HN 0.256 nan 8.370 nan 0.000 0.541 111 I N 3.712 124.146 120.570 -0.226 0.000 2.312 111 I HA 0.263 4.432 4.170 -0.000 0.000 0.291 111 I C 0.788 176.843 176.117 -0.102 0.000 1.031 111 I CA -0.395 60.785 61.300 -0.202 0.000 1.293 111 I CB 0.313 38.142 38.000 -0.286 0.000 1.403 111 I HN 0.356 nan 8.210 nan 0.000 0.484 112 T N 3.301 117.807 114.554 -0.081 0.000 2.907 112 T HA 0.773 5.123 4.350 -0.000 0.000 0.292 112 T C -0.498 174.220 174.700 0.031 0.000 1.043 112 T CA -0.709 61.382 62.100 -0.016 0.000 1.003 112 T CB 2.318 71.166 68.868 -0.033 0.000 1.084 112 T HN 0.184 nan 8.240 nan 0.000 0.483 113 V N 1.849 121.793 119.914 0.050 0.000 2.448 113 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 113 V C 0.528 176.680 176.094 0.096 0.000 1.025 113 V CA -0.843 61.504 62.300 0.078 0.000 0.859 113 V CB 1.634 33.495 31.823 0.062 0.000 0.988 113 V HN 1.051 nan 8.190 nan 0.000 0.431 114 S N 3.554 119.350 115.700 0.160 0.000 4.087 114 S HA 0.176 4.646 4.470 -0.000 0.000 0.213 114 S C 1.377 176.031 174.600 0.089 0.000 1.415 114 S CA -0.371 57.922 58.200 0.155 0.000 0.893 114 S CB -0.126 63.258 63.200 0.307 0.000 1.529 114 S HN 0.561 nan 8.310 nan 0.000 0.457 115 V N 4.229 124.181 119.914 0.063 0.000 2.232 115 V HA -0.351 3.769 4.120 -0.000 0.000 0.254 115 V C 2.393 178.515 176.094 0.047 0.000 1.058 115 V CA 2.068 64.398 62.300 0.050 0.000 1.048 115 V CB -0.575 31.272 31.823 0.040 0.000 0.668 115 V HN 0.634 nan 8.190 nan 0.000 0.462 116 K N -0.517 119.908 120.400 0.041 0.000 2.147 116 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 116 K C 2.053 178.676 176.600 0.040 0.000 1.049 116 K CA 1.484 57.793 56.287 0.036 0.000 0.936 116 K CB -0.186 32.331 32.500 0.029 0.000 0.722 116 K HN 0.664 nan 8.250 nan 0.000 0.446 117 E N 0.186 120.416 120.200 0.050 0.000 2.274 117 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 117 E C -0.047 176.576 176.600 0.038 0.000 0.996 117 E CA 0.364 56.794 56.400 0.049 0.000 0.840 117 E CB -0.200 29.545 29.700 0.076 0.000 0.772 117 E HN 0.306 nan 8.360 nan 0.000 0.491 118 N N -0.343 118.383 118.700 0.043 0.000 2.754 118 N HA -0.169 4.570 4.740 -0.000 0.000 0.248 118 N C -1.355 174.166 175.510 0.018 0.000 1.093 118 N CA 0.428 53.501 53.050 0.038 0.000 0.699 118 N CB -1.251 37.260 38.487 0.040 0.000 1.016 118 N HN 0.198 nan 8.380 nan 0.000 0.552 119 C N 0.797 120.099 119.300 0.003 0.000 2.408 119 C HA 0.678 5.137 4.460 -0.000 0.000 0.321 119 C C -0.076 174.850 174.990 -0.107 0.000 1.245 119 C CA -0.889 58.075 59.018 -0.091 0.000 1.523 119 C CB 0.222 27.861 27.740 -0.169 0.000 2.178 119 C HN 0.298 nan 8.230 nan 0.000 0.488 120 I N 6.348 126.819 120.570 -0.165 0.000 2.312 120 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 120 I C -0.783 175.011 176.117 -0.539 0.000 1.008 120 I CA -0.290 60.888 61.300 -0.203 0.000 1.226 120 I CB 0.605 38.578 38.000 -0.045 0.000 1.371 120 I HN 0.570 nan 8.210 nan 0.000 0.468 121 Y N 4.427 124.475 120.300 -0.420 0.000 2.320 121 Y HA 0.362 4.912 4.550 -0.000 0.000 0.324 121 Y C -0.098 175.410 175.900 -0.654 0.000 1.190 121 Y CA -0.174 57.670 58.100 -0.427 0.000 1.215 121 Y CB 0.864 39.203 38.460 -0.202 0.000 1.221 121 Y HN 0.461 nan 8.280 nan 0.000 0.486 122 H N 0.800 119.839 119.070 -0.052 0.000 2.727 122 H HA 0.401 4.956 4.556 -0.000 0.000 0.330 122 H C -1.042 174.322 175.328 0.060 0.000 0.986 122 H CA -1.154 54.887 56.048 -0.012 0.000 1.251 122 H CB 1.431 31.207 29.762 0.022 0.000 1.493 122 H HN 0.258 nan 8.280 nan 0.000 0.515 123 K N 2.432 122.898 120.400 0.109 0.000 2.425 123 K HA 0.498 4.817 4.320 -0.000 0.000 0.259 123 K C -0.932 175.660 176.600 -0.013 0.000 0.978 123 K CA -0.544 55.790 56.287 0.077 0.000 0.883 123 K CB 0.816 33.357 32.500 0.068 0.000 1.110 123 K HN 0.657 nan 8.250 nan 0.000 0.436 124 S N 4.299 119.989 115.700 -0.017 0.000 2.566 124 S HA 0.685 5.155 4.470 -0.000 0.000 0.298 124 S C -0.396 174.169 174.600 -0.059 0.000 1.083 124 S CA -0.969 57.197 58.200 -0.056 0.000 0.978 124 S CB 1.004 64.207 63.200 0.005 0.000 1.073 124 S HN 0.452 nan 8.310 nan 0.000 0.491 125 I N 2.384 122.928 120.570 -0.043 0.000 2.439 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 125 I C -1.530 174.626 176.117 0.065 0.000 1.021 125 I CA -0.333 60.953 61.300 -0.024 0.000 1.091 125 I CB 1.378 39.339 38.000 -0.064 0.000 1.242 125 I HN 0.765 nan 8.210 nan 0.000 0.439 126 F N 6.960 126.882 119.950 -0.045 0.000 2.467 126 F HA 0.477 5.004 4.527 -0.000 0.000 0.336 126 F C -0.290 175.511 175.800 0.001 0.000 1.123 126 F CA -0.403 57.607 58.000 0.016 0.000 0.964 126 F CB 1.137 40.212 39.000 0.125 0.000 1.136 126 F HN 0.361 nan 8.300 nan 0.000 0.447 127 N N 4.224 122.783 118.700 -0.235 0.000 2.491 127 N HA 0.442 5.182 4.740 -0.000 0.000 0.274 127 N C -0.758 174.636 175.510 -0.193 0.000 1.023 127 N CA -0.480 52.501 53.050 -0.115 0.000 0.902 127 N CB 2.059 40.493 38.487 -0.088 0.000 1.267 127 N HN 0.792 nan 8.380 nan 0.000 0.503 128 G N 1.239 110.060 108.800 0.035 0.000 2.542 128 G HA2 0.765 4.725 3.960 -0.000 0.000 0.311 128 G HA3 0.765 4.725 3.960 -0.000 0.000 0.311 128 G C -0.424 174.562 174.900 0.143 0.000 1.298 128 G CA -0.551 44.634 45.100 0.141 0.000 0.973 128 G HN 0.473 nan 8.290 nan 0.000 0.487 129 M N 0.111 119.681 119.600 -0.050 0.000 2.813 129 M HA 0.652 5.132 4.480 -0.000 0.000 0.270 129 M C 0.006 176.149 176.300 -0.261 0.000 1.267 129 M CA -0.950 54.317 55.300 -0.056 0.000 0.822 129 M CB 1.684 34.268 32.600 -0.027 0.000 1.671 129 M HN 0.287 nan 8.290 nan 0.000 0.468 130 N N -0.270 118.359 118.700 -0.118 0.000 2.741 130 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 130 N C -1.577 173.834 175.510 -0.165 0.000 1.115 130 N CA 0.722 53.699 53.050 -0.121 0.000 0.724 130 N CB -1.249 37.169 38.487 -0.115 0.000 1.090 130 N HN 0.717 nan 8.380 nan 0.000 0.558 131 F N 1.737 121.663 119.950 -0.040 0.000 2.439 131 F HA 0.229 4.756 4.527 -0.001 0.000 0.356 131 F C -1.413 174.353 175.800 -0.055 0.000 1.161 131 F CA -1.716 56.238 58.000 -0.076 0.000 1.151 131 F CB 0.630 39.550 39.000 -0.134 0.000 1.222 131 F HN -0.148 nan 8.300 nan 0.000 0.558 132 P HA -0.136 nan 4.420 nan 0.000 0.261 132 P C 0.349 177.671 177.300 0.036 0.000 1.165 132 P CA 0.353 63.485 63.100 0.053 0.000 0.759 132 P CB 0.757 32.470 31.700 0.022 0.000 0.772 133 A N 2.769 125.602 122.820 0.022 0.000 2.131 133 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 133 A C 1.834 179.406 177.584 -0.020 0.000 1.158 133 A CA 2.162 54.201 52.037 0.004 0.000 0.665 133 A CB -1.356 17.648 19.000 0.006 0.000 0.795 133 A HN 0.572 nan 8.150 nan 0.000 0.460 134 D N -0.925 119.459 120.400 -0.026 0.000 2.379 134 D HA 0.418 5.057 4.640 -0.000 0.000 0.208 134 D C 1.076 177.332 176.300 -0.075 0.000 1.065 134 D CA 0.579 54.552 54.000 -0.045 0.000 0.848 134 D CB -0.376 40.402 40.800 -0.036 0.000 0.949 134 D HN 0.668 nan 8.370 nan 0.000 0.509 135 G N 0.893 109.646 108.800 -0.079 0.000 2.732 135 G HA2 0.326 4.286 3.960 -0.000 0.000 0.244 135 G HA3 0.326 4.286 3.960 -0.000 0.000 0.244 135 G C -1.082 173.705 174.900 -0.188 0.000 1.226 135 G CA 0.034 45.043 45.100 -0.152 0.000 0.860 135 G HN 0.127 nan 8.290 nan 0.000 0.583 136 P HA -0.058 nan 4.420 nan 0.000 0.221 136 P C 1.939 179.117 177.300 -0.204 0.000 1.150 136 P CA 0.356 63.306 63.100 -0.251 0.000 0.800 136 P CB 0.086 31.595 31.700 -0.317 0.000 0.787 137 V N -0.327 119.460 119.914 -0.211 0.000 2.283 137 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 137 V C 2.522 178.503 176.094 -0.189 0.000 1.039 137 V CA 1.768 63.933 62.300 -0.225 0.000 1.016 137 V CB -1.104 30.488 31.823 -0.384 0.000 0.650 137 V HN 0.024 nan 8.190 nan 0.000 0.449 138 M N -0.433 119.082 119.600 -0.141 0.000 2.175 138 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 138 M C 1.804 178.044 176.300 -0.100 0.000 1.063 138 M CA 1.422 56.668 55.300 -0.091 0.000 1.119 138 M CB -1.042 31.535 32.600 -0.039 0.000 1.377 138 M HN 0.194 nan 8.290 nan 0.000 0.415 139 K N 0.729 121.062 120.400 -0.112 0.000 2.444 139 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 139 K C 0.004 176.528 176.600 -0.126 0.000 1.024 139 K CA 0.005 56.227 56.287 -0.108 0.000 1.077 139 K CB -0.102 32.339 32.500 -0.099 0.000 0.833 139 K HN 0.361 nan 8.250 nan 0.000 0.517 140 K N 0.496 120.806 120.400 -0.151 0.000 3.278 140 K HA -0.172 4.147 4.320 -0.000 0.000 0.270 140 K C 0.381 176.891 176.600 -0.150 0.000 0.955 140 K CA 0.342 56.526 56.287 -0.171 0.000 0.723 140 K CB -0.679 31.708 32.500 -0.189 0.000 1.382 140 K HN 0.009 nan 8.250 nan 0.000 0.461 141 M N -0.102 119.411 119.600 -0.144 0.000 2.431 141 M HA -0.004 4.476 4.480 -0.000 0.000 0.237 141 M C 0.962 177.189 176.300 -0.122 0.000 1.130 141 M CA 0.622 55.847 55.300 -0.125 0.000 1.002 141 M CB -0.416 32.111 32.600 -0.121 0.000 1.524 141 M HN 0.398 nan 8.290 nan 0.000 0.482 142 T N -1.651 112.819 114.554 -0.141 0.000 2.816 142 T HA 0.447 4.797 4.350 -0.000 0.000 0.282 142 T C 1.211 175.825 174.700 -0.142 0.000 0.993 142 T CA 0.346 62.359 62.100 -0.145 0.000 0.994 142 T CB 1.668 70.427 68.868 -0.182 0.000 1.025 142 T HN 0.369 nan 8.240 nan 0.000 0.529 143 T N -2.276 112.196 114.554 -0.138 0.000 3.408 143 T HA 0.342 4.691 4.350 -0.000 0.000 0.273 143 T C 0.313 174.954 174.700 -0.098 0.000 0.983 143 T CA -0.302 61.735 62.100 -0.106 0.000 1.087 143 T CB 0.167 68.994 68.868 -0.068 0.000 1.170 143 T HN 0.634 nan 8.240 nan 0.000 0.456 144 N N -0.975 117.663 118.700 -0.102 0.000 3.043 144 N HA 0.309 5.049 4.740 -0.000 0.000 0.243 144 N C -2.160 173.325 175.510 -0.041 0.000 1.347 144 N CA -0.560 52.465 53.050 -0.041 0.000 0.896 144 N CB 1.444 39.954 38.487 0.037 0.000 1.501 144 N HN 0.300 nan 8.380 nan 0.000 0.504 145 W N 1.152 122.488 121.300 0.061 0.000 2.237 145 W HA 0.332 4.992 4.660 -0.000 0.000 0.335 145 W C 1.182 177.735 176.519 0.056 0.000 1.230 145 W CA -0.087 57.298 57.345 0.066 0.000 1.253 145 W CB 0.525 30.021 29.460 0.059 0.000 1.129 145 W HN 0.384 nan 8.180 nan 0.000 0.590 146 E N 1.378 121.791 120.200 0.355 0.000 2.318 146 E HA 0.526 4.875 4.350 -0.000 0.000 0.265 146 E C -0.219 176.494 176.600 0.188 0.000 1.069 146 E CA -0.672 55.857 56.400 0.216 0.000 0.893 146 E CB 0.938 30.746 29.700 0.179 0.000 1.076 146 E HN 0.482 nan 8.360 nan 0.000 0.414 147 A N 1.792 124.684 122.820 0.120 0.000 2.483 147 A HA 0.331 4.650 4.320 -0.000 0.000 0.238 147 A C -0.102 177.532 177.584 0.084 0.000 1.070 147 A CA 0.495 52.589 52.037 0.095 0.000 0.770 147 A CB 0.164 19.198 19.000 0.056 0.000 1.008 147 A HN 0.575 nan 8.150 nan 0.000 0.497 148 S N -0.353 115.404 115.700 0.095 0.000 2.685 148 S HA 0.592 5.061 4.470 -0.000 0.000 0.282 148 S C -0.862 173.797 174.600 0.099 0.000 1.159 148 S CA -0.237 58.014 58.200 0.084 0.000 0.833 148 S CB 1.312 64.534 63.200 0.038 0.000 1.151 148 S HN 1.835 nan 8.310 nan 0.000 0.485 149 C N 1.860 121.193 119.300 0.054 0.000 2.407 149 C HA 0.681 5.141 4.460 -0.000 0.000 0.328 149 C C -0.416 174.645 174.990 0.120 0.000 1.137 149 C CA -0.214 58.816 59.018 0.019 0.000 1.390 149 C CB -0.415 27.226 27.740 -0.165 0.000 1.989 149 C HN 1.025 nan 8.230 nan 0.000 0.432 150 E N 4.588 124.933 120.200 0.241 0.000 2.216 150 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 150 E C -0.725 176.069 176.600 0.324 0.000 0.997 150 E CA -0.440 56.121 56.400 0.268 0.000 0.817 150 E CB 0.930 30.845 29.700 0.357 0.000 1.096 150 E HN 0.751 nan 8.360 nan 0.000 0.393 151 K N 5.691 126.240 120.400 0.248 0.000 2.248 151 K HA 0.252 4.572 4.320 -0.000 0.000 0.281 151 K C -0.700 175.927 176.600 0.045 0.000 1.054 151 K CA -0.548 55.841 56.287 0.169 0.000 0.903 151 K CB 0.600 33.130 32.500 0.050 0.000 1.077 151 K HN 0.502 nan 8.250 nan 0.000 0.474 152 I N 7.050 127.581 120.570 -0.065 0.000 2.362 152 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 152 I C -0.059 175.989 176.117 -0.115 0.000 0.994 152 I CA -0.658 60.556 61.300 -0.143 0.000 1.158 152 I CB 1.303 39.076 38.000 -0.378 0.000 1.315 152 I HN 0.732 nan 8.210 nan 0.000 0.451 153 M N 7.417 127.009 119.600 -0.012 0.000 2.501 153 M HA 0.667 5.147 4.480 -0.000 0.000 0.293 153 M C -3.136 173.179 176.300 0.025 0.000 1.192 153 M CA -1.843 53.487 55.300 0.049 0.000 0.886 153 M CB 2.500 35.120 32.600 0.034 0.000 1.710 153 M HN 0.001 nan 8.290 nan 0.000 0.457 154 P HA 0.354 nan 4.420 nan 0.000 0.277 154 P C -0.786 176.527 177.300 0.022 0.000 1.240 154 P CA -0.425 62.687 63.100 0.020 0.000 0.798 154 P CB 1.105 32.836 31.700 0.051 0.000 0.979 155 V N 4.503 124.424 119.914 0.012 0.000 2.311 155 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 155 V C -2.050 174.062 176.094 0.029 0.000 1.022 155 V CA -1.981 60.331 62.300 0.019 0.000 0.830 155 V CB 0.861 32.694 31.823 0.016 0.000 1.012 155 V HN 0.527 nan 8.190 nan 0.000 0.452 156 P HA 0.051 nan 4.420 nan 0.000 0.258 156 P C 0.250 177.567 177.300 0.028 0.000 1.187 156 P CA 0.353 63.471 63.100 0.029 0.000 0.767 156 P CB 0.268 31.983 31.700 0.025 0.000 0.770 157 K N 1.395 121.815 120.400 0.032 0.000 3.167 157 K HA -0.176 4.143 4.320 -0.000 0.000 0.272 157 K C 0.764 177.386 176.600 0.036 0.000 1.137 157 K CA 1.605 57.911 56.287 0.031 0.000 0.800 157 K CB -2.654 29.860 32.500 0.024 0.000 1.253 157 K HN 0.771 nan 8.250 nan 0.000 0.497 158 Q N -1.999 117.829 119.800 0.046 0.000 2.237 158 Q HA 0.325 4.665 4.340 -0.000 0.000 0.254 158 Q C 1.361 177.410 176.000 0.082 0.000 0.771 158 Q CA 0.689 56.525 55.803 0.055 0.000 0.958 158 Q CB 1.580 30.347 28.738 0.047 0.000 1.202 158 Q HN 0.873 nan 8.270 nan 0.000 0.492 159 G N 1.390 110.250 108.800 0.101 0.000 2.143 159 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 159 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 159 G C -0.018 175.048 174.900 0.276 0.000 0.991 159 G CA 0.739 45.941 45.100 0.171 0.000 0.689 159 G HN 0.364 nan 8.290 nan 0.000 0.522 160 I N -2.980 117.669 120.570 0.131 0.000 2.957 160 I HA 0.933 5.103 4.170 -0.000 0.000 0.310 160 I C -0.180 175.845 176.117 -0.153 0.000 1.063 160 I CA -2.010 59.313 61.300 0.037 0.000 1.033 160 I CB 1.312 39.370 38.000 0.097 0.000 1.230 160 I HN -0.103 nan 8.210 nan 0.000 0.447 161 L N 2.270 123.352 121.223 -0.234 0.000 2.313 161 L HA 0.668 5.007 4.340 -0.000 0.000 0.268 161 L C -0.419 176.513 176.870 0.104 0.000 1.010 161 L CA -0.625 54.140 54.840 -0.125 0.000 0.814 161 L CB 1.425 43.349 42.059 -0.226 0.000 1.304 161 L HN 0.567 nan 8.230 nan 0.000 0.441 162 K N 0.987 121.453 120.400 0.110 0.000 2.507 162 K HA 0.633 4.952 4.320 -0.000 0.000 0.252 162 K C -0.500 176.185 176.600 0.141 0.000 0.943 162 K CA -0.467 55.867 56.287 0.078 0.000 0.808 162 K CB 2.024 34.529 32.500 0.007 0.000 1.142 162 K HN 0.759 nan 8.250 nan 0.000 0.426 163 G N 1.589 110.480 108.800 0.151 0.000 2.372 163 G HA2 0.331 4.291 3.960 -0.000 0.000 0.323 163 G HA3 0.331 4.291 3.960 -0.000 0.000 0.323 163 G C -1.093 173.827 174.900 0.033 0.000 1.152 163 G CA -0.167 45.051 45.100 0.198 0.000 0.906 163 G HN 0.431 nan 8.290 nan 0.000 0.460 164 D N 0.970 121.392 120.400 0.037 0.000 2.549 164 D HA 0.491 5.131 4.640 -0.000 0.000 0.251 164 D C -1.181 175.121 176.300 0.004 0.000 1.153 164 D CA -0.398 53.598 54.000 -0.008 0.000 0.861 164 D CB 1.863 42.645 40.800 -0.030 0.000 1.207 164 D HN 0.291 nan 8.370 nan 0.000 0.543 165 V N 2.921 122.807 119.914 -0.046 0.000 2.777 165 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 165 V C -1.167 174.779 176.094 -0.246 0.000 1.112 165 V CA -0.615 61.619 62.300 -0.111 0.000 0.917 165 V CB 2.136 33.887 31.823 -0.120 0.000 1.018 165 V HN 0.568 nan 8.190 nan 0.000 0.426 166 S N 8.079 123.645 115.700 -0.222 0.000 2.410 166 S HA 0.589 5.059 4.470 -0.000 0.000 0.304 166 S C -0.258 174.092 174.600 -0.417 0.000 1.095 166 S CA -0.724 57.289 58.200 -0.313 0.000 1.089 166 S CB 0.209 63.293 63.200 -0.193 0.000 0.968 166 S HN 0.628 nan 8.310 nan 0.000 0.480 167 M N 4.434 123.643 119.600 -0.651 0.000 2.314 167 M HA 0.386 4.866 4.480 -0.000 0.000 0.342 167 M C -1.284 174.809 176.300 -0.346 0.000 1.171 167 M CA -0.230 54.746 55.300 -0.541 0.000 1.098 167 M CB 0.777 32.660 32.600 -1.196 0.000 1.559 167 M HN 0.627 nan 8.290 nan 0.000 0.459 168 Y N 1.919 122.372 120.300 0.255 0.000 2.329 168 Y HA 0.440 4.990 4.550 -0.000 0.000 0.328 168 Y C -0.633 175.377 175.900 0.183 0.000 0.992 168 Y CA -0.927 57.288 58.100 0.192 0.000 1.151 168 Y CB 1.546 40.056 38.460 0.084 0.000 1.150 168 Y HN 0.438 nan 8.280 nan 0.000 0.450 169 L N 5.476 126.686 121.223 -0.021 0.000 2.262 169 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 169 L C -0.850 175.971 176.870 -0.083 0.000 1.035 169 L CA -0.828 53.758 54.840 -0.425 0.000 0.820 169 L CB 0.368 41.884 42.059 -0.905 0.000 1.204 169 L HN 0.538 nan 8.230 nan 0.000 0.424 170 L N 6.093 127.271 121.223 -0.074 0.000 2.410 170 L HA 0.289 4.629 4.340 -0.000 0.000 0.273 170 L C -0.107 176.732 176.870 -0.051 0.000 1.152 170 L CA -0.099 54.729 54.840 -0.019 0.000 0.855 170 L CB 0.167 42.225 42.059 -0.001 0.000 1.129 170 L HN 0.487 nan 8.230 nan 0.000 0.463 171 L N 3.094 124.303 121.223 -0.024 0.000 2.358 171 L HA 0.407 4.746 4.340 -0.000 0.000 0.268 171 L C 1.289 178.132 176.870 -0.045 0.000 1.032 171 L CA -0.924 53.889 54.840 -0.045 0.000 0.805 171 L CB 0.839 42.874 42.059 -0.041 0.000 1.253 171 L HN 0.528 nan 8.230 nan 0.000 0.452 172 K N 0.645 121.010 120.400 -0.057 0.000 2.097 172 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 172 K C 1.626 178.202 176.600 -0.038 0.000 1.049 172 K CA 1.647 57.904 56.287 -0.050 0.000 0.933 172 K CB -0.636 31.830 32.500 -0.057 0.000 0.717 172 K HN 0.896 nan 8.250 nan 0.000 0.442 173 D N 0.511 120.888 120.400 -0.039 0.000 2.309 173 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 173 D C 1.524 177.811 176.300 -0.022 0.000 0.968 173 D CA 1.422 55.404 54.000 -0.031 0.000 0.882 173 D CB -0.442 nan 40.800 nan 0.000 0.918 173 D HN 0.395 nan 8.370 nan 0.000 0.503 174 G N -1.884 106.904 108.800 -0.020 0.000 2.218 174 G HA2 0.124 4.083 3.960 -0.000 0.000 0.216 174 G HA3 0.124 4.083 3.960 -0.000 0.000 0.216 174 G C 0.920 175.816 174.900 -0.006 0.000 0.994 174 G CA 0.336 45.428 45.100 -0.014 0.000 0.637 174 G HN 1.392 nan 8.290 nan 0.000 0.505 175 G N -0.139 108.660 108.800 -0.001 0.000 2.634 175 G HA2 0.558 4.517 3.960 -0.000 0.000 0.255 175 G HA3 0.558 4.517 3.960 -0.000 0.000 0.255 175 G C 0.163 175.091 174.900 0.047 0.000 1.205 175 G CA -0.399 44.713 45.100 0.019 0.000 0.884 175 G HN 0.510 nan 8.290 nan 0.000 0.549 176 R N -1.027 119.526 120.500 0.088 0.000 2.643 176 R HA 0.378 4.717 4.340 -0.000 0.000 0.272 176 R C -1.566 174.904 176.300 0.284 0.000 0.995 176 R CA -0.701 55.500 56.100 0.168 0.000 1.032 176 R CB 1.783 32.187 30.300 0.173 0.000 1.126 176 R HN 0.499 nan 8.270 nan 0.000 0.505 177 Y N 1.781 122.165 120.300 0.141 0.000 2.327 177 Y HA 0.287 4.837 4.550 -0.000 0.000 0.325 177 Y C -0.683 175.309 175.900 0.154 0.000 0.999 177 Y CA -1.402 56.775 58.100 0.128 0.000 1.195 177 Y CB 0.823 39.318 38.460 0.058 0.000 1.132 177 Y HN 0.500 nan 8.280 nan 0.000 0.455 178 R N 4.577 125.098 120.500 0.035 0.000 2.490 178 R HA 0.610 4.950 4.340 -0.000 0.000 0.280 178 R C -1.385 174.690 176.300 -0.375 0.000 1.077 178 R CA 0.067 55.993 56.100 -0.290 0.000 1.065 178 R CB 0.433 30.594 30.300 -0.232 0.000 1.003 178 R HN 0.793 nan 8.270 nan 0.000 0.470 179 C N 3.998 123.050 119.300 -0.413 0.000 2.642 179 C HA 0.296 4.756 4.460 -0.000 0.000 0.344 179 C C -1.293 173.480 174.990 -0.362 0.000 1.110 179 C CA -0.677 58.104 59.018 -0.395 0.000 1.298 179 C CB 1.615 29.126 27.740 -0.382 0.000 1.827 179 C HN 0.877 nan 8.230 nan 0.000 0.467 180 Q N 4.029 123.685 119.800 -0.240 0.000 2.331 180 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 180 Q C -1.409 174.575 176.000 -0.027 0.000 0.957 180 Q CA -0.067 55.635 55.803 -0.169 0.000 0.923 180 Q CB 0.324 28.983 28.738 -0.130 0.000 1.212 180 Q HN 0.573 nan 8.270 nan 0.000 0.443 181 F N 2.928 122.654 119.950 -0.374 0.000 2.405 181 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 181 F C -0.077 175.514 175.800 -0.348 0.000 1.121 181 F CA -0.980 56.738 58.000 -0.471 0.000 1.112 181 F CB 1.216 39.896 39.000 -0.534 0.000 1.126 181 F HN 0.441 nan 8.300 nan 0.000 0.481 182 D N 2.715 122.996 120.400 -0.198 0.000 2.505 182 D HA 0.291 4.931 4.640 -0.000 0.000 0.250 182 D C -0.525 175.633 176.300 -0.237 0.000 1.164 182 D CA -0.066 53.832 54.000 -0.170 0.000 0.870 182 D CB 2.086 42.815 40.800 -0.119 0.000 1.160 182 D HN 0.365 nan 8.370 nan 0.000 0.549 183 T N 0.019 114.417 114.554 -0.260 0.000 2.940 183 T HA 0.613 4.962 4.350 -0.000 0.000 0.288 183 T C 0.051 174.539 174.700 -0.354 0.000 1.033 183 T CA -0.756 61.104 62.100 -0.401 0.000 1.033 183 T CB 2.255 70.674 68.868 -0.748 0.000 1.079 183 T HN -0.002 nan 8.240 nan 0.000 0.496 184 V N 2.032 121.731 119.914 -0.359 0.000 2.482 184 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 184 V C -1.624 174.399 176.094 -0.119 0.000 1.026 184 V CA -1.042 61.152 62.300 -0.175 0.000 0.856 184 V CB 0.842 32.646 31.823 -0.033 0.000 1.001 184 V HN 0.858 nan 8.190 nan 0.000 0.424 185 Y N 3.014 123.430 120.300 0.194 0.000 2.342 185 Y HA 0.588 5.137 4.550 -0.000 0.000 0.338 185 Y C 0.262 176.339 175.900 0.295 0.000 0.965 185 Y CA -0.615 57.695 58.100 0.350 0.000 1.159 185 Y CB 1.508 40.208 38.460 0.399 0.000 1.157 185 Y HN 0.483 nan 8.280 nan 0.000 0.486 186 K N 2.769 123.509 120.400 0.567 0.000 2.425 186 K HA 0.753 5.073 4.320 -0.000 0.000 0.259 186 K C -0.613 176.294 176.600 0.512 0.000 0.978 186 K CA -0.623 55.939 56.287 0.459 0.000 0.883 186 K CB 0.862 33.528 32.500 0.277 0.000 1.110 186 K HN 0.827 nan 8.250 nan 0.000 0.436 187 A N 3.676 126.773 122.820 0.461 0.000 2.462 187 A HA 0.115 4.435 4.320 -0.000 0.000 0.243 187 A C 0.561 178.231 177.584 0.142 0.000 1.076 187 A CA -0.032 52.117 52.037 0.185 0.000 0.773 187 A CB 0.421 19.244 19.000 -0.294 0.000 1.010 187 A HN 0.937 nan 8.150 nan 0.000 0.493 188 K N 0.450 120.926 120.400 0.126 0.000 2.283 188 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 188 K C -0.010 176.612 176.600 0.037 0.000 1.048 188 K CA 1.350 57.687 56.287 0.083 0.000 0.948 188 K CB 0.016 32.562 32.500 0.076 0.000 0.742 188 K HN 0.692 nan 8.250 nan 0.000 0.458 189 S N -0.190 115.510 115.700 -0.000 0.000 2.548 189 S HA 0.256 4.726 4.470 -0.000 0.000 0.286 189 S C -0.730 173.846 174.600 -0.041 0.000 1.098 189 S CA -1.209 56.981 58.200 -0.017 0.000 0.930 189 S CB 2.043 65.230 63.200 -0.023 0.000 1.070 189 S HN 0.045 nan 8.310 nan 0.000 0.480 190 V N 1.433 121.335 119.914 -0.021 0.000 2.539 190 V HA 0.262 4.382 4.120 -0.000 0.000 0.300 190 V C -2.546 173.515 176.094 -0.055 0.000 1.019 190 V CA -0.587 61.700 62.300 -0.021 0.000 1.160 190 V CB -0.625 31.196 31.823 -0.003 0.000 0.901 190 V HN 0.712 nan 8.190 nan 0.000 0.481 191 P HA 0.343 nan 4.420 nan 0.000 0.287 191 P C 0.694 177.962 177.300 -0.053 0.000 1.281 191 P CA 0.007 63.039 63.100 -0.114 0.000 0.781 191 P CB 1.583 33.189 31.700 -0.157 0.000 0.903 192 S N 3.007 118.674 115.700 -0.055 0.000 2.345 192 S HA -0.029 4.441 4.470 -0.000 0.000 0.219 192 S C 0.742 175.330 174.600 -0.020 0.000 1.031 192 S CA 0.776 58.959 58.200 -0.029 0.000 0.984 192 S CB -0.338 62.847 63.200 -0.024 0.000 0.874 192 S HN 0.319 nan 8.310 nan 0.000 0.451 193 K N 1.000 121.382 120.400 -0.031 0.000 2.207 193 K HA 0.525 4.845 4.320 -0.000 0.000 0.255 193 K C -0.759 175.839 176.600 -0.004 0.000 0.941 193 K CA -0.411 55.866 56.287 -0.016 0.000 0.825 193 K CB 1.442 33.930 32.500 -0.020 0.000 1.119 193 K HN 0.258 nan 8.250 nan 0.000 0.430 194 M N 2.629 122.245 119.600 0.026 0.000 2.528 194 M HA 0.424 4.904 4.480 -0.000 0.000 0.321 194 M C -2.279 174.051 176.300 0.050 0.000 1.153 194 M CA -2.182 53.158 55.300 0.067 0.000 0.951 194 M CB 1.425 34.070 32.600 0.075 0.000 1.705 194 M HN 0.291 nan 8.290 nan 0.000 0.451 195 P HA 0.402 nan 4.420 nan 0.000 0.279 195 P C -1.050 176.307 177.300 0.095 0.000 1.276 195 P CA -0.469 62.675 63.100 0.073 0.000 0.801 195 P CB 0.849 32.634 31.700 0.140 0.000 1.127 196 E N -0.273 119.977 120.200 0.084 0.000 2.222 196 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 196 E C -0.355 176.334 176.600 0.149 0.000 0.982 196 E CA -0.815 55.621 56.400 0.061 0.000 0.842 196 E CB 0.742 30.406 29.700 -0.060 0.000 1.144 196 E HN 0.462 nan 8.360 nan 0.000 0.397 197 W N 5.918 127.243 121.300 0.042 0.000 2.484 197 W HA -0.045 4.615 4.660 -0.000 0.000 0.337 197 W C -0.822 175.671 176.519 -0.043 0.000 1.214 197 W CA 0.230 57.543 57.345 -0.053 0.000 1.296 197 W CB -0.032 29.347 29.460 -0.134 0.000 1.174 197 W HN 0.669 nan 8.180 nan 0.000 0.564 198 H N 1.929 121.016 119.070 0.028 0.000 3.393 198 H HA 0.649 5.204 4.556 -0.000 0.000 0.302 198 H C -1.771 173.497 175.328 -0.099 0.000 1.650 198 H CA -1.320 54.583 56.048 -0.243 0.000 1.208 198 H CB 0.863 30.525 29.762 -0.167 0.000 1.770 198 H HN 0.461 nan 8.280 nan 0.000 0.662 199 F N -0.400 119.705 119.950 0.258 0.000 2.588 199 F HA 0.612 5.139 4.527 -0.000 0.000 0.314 199 F C -0.361 175.524 175.800 0.141 0.000 1.069 199 F CA -0.951 57.161 58.000 0.188 0.000 0.931 199 F CB 2.671 41.805 39.000 0.225 0.000 1.260 199 F HN 0.212 nan 8.300 nan 0.000 0.465 200 I N 2.333 123.053 120.570 0.250 0.000 2.468 200 I HA 0.218 4.387 4.170 -0.000 0.000 0.284 200 I C -0.852 175.079 176.117 -0.309 0.000 1.038 200 I CA -0.553 60.713 61.300 -0.056 0.000 1.083 200 I CB 1.746 39.639 38.000 -0.178 0.000 1.223 200 I HN 0.478 nan 8.210 nan 0.000 0.443 201 Q N 5.199 124.911 119.800 -0.146 0.000 2.261 201 Q HA 0.395 4.735 4.340 -0.000 0.000 0.252 201 Q C -1.235 174.564 176.000 -0.334 0.000 0.915 201 Q CA -0.368 55.351 55.803 -0.141 0.000 0.915 201 Q CB 1.533 30.320 28.738 0.082 0.000 1.204 201 Q HN 0.542 nan 8.270 nan 0.000 0.421 202 H N 0.254 119.346 119.070 0.036 0.000 2.894 202 H HA 0.525 5.081 4.556 -0.000 0.000 0.368 202 H C -1.040 174.310 175.328 0.037 0.000 1.181 202 H CA -1.018 55.051 56.048 0.035 0.000 1.146 202 H CB 1.486 31.265 29.762 0.029 0.000 1.839 202 H HN 0.302 nan 8.280 nan 0.000 0.557 203 K N 1.847 122.376 120.400 0.216 0.000 2.668 203 K HA 0.406 4.726 4.320 -0.000 0.000 0.246 203 K C -1.910 174.799 176.600 0.180 0.000 0.976 203 K CA -0.786 55.603 56.287 0.170 0.000 0.902 203 K CB 1.399 33.984 32.500 0.142 0.000 1.172 203 K HN 0.497 nan 8.250 nan 0.000 0.452 204 L N 5.945 127.268 121.223 0.166 0.000 2.349 204 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 204 L C -1.974 175.009 176.870 0.188 0.000 0.996 204 L CA -0.396 54.542 54.840 0.164 0.000 0.825 204 L CB 1.280 43.417 42.059 0.129 0.000 1.243 204 L HN 0.601 nan 8.230 nan 0.000 0.412 205 L N 4.676 125.995 121.223 0.159 0.000 2.370 205 L HA 0.682 5.022 4.340 -0.000 0.000 0.266 205 L C -0.402 176.549 176.870 0.136 0.000 1.002 205 L CA -0.695 54.231 54.840 0.143 0.000 0.818 205 L CB 2.058 44.185 42.059 0.114 0.000 1.325 205 L HN 0.590 nan 8.230 nan 0.000 0.418 206 R N 1.823 122.389 120.500 0.110 0.000 2.562 206 R HA 0.434 4.774 4.340 -0.000 0.000 0.298 206 R C -1.195 175.151 176.300 0.076 0.000 0.961 206 R CA -0.477 55.685 56.100 0.103 0.000 0.881 206 R CB 1.649 31.953 30.300 0.007 0.000 1.159 206 R HN 0.721 nan 8.270 nan 0.000 0.450 207 E N 4.214 124.486 120.200 0.121 0.000 2.325 207 E HA 0.085 4.435 4.350 -0.000 0.000 0.248 207 E C -1.308 175.376 176.600 0.139 0.000 0.912 207 E CA -0.608 55.849 56.400 0.095 0.000 0.782 207 E CB 1.134 30.882 29.700 0.080 0.000 1.264 207 E HN 0.681 nan 8.360 nan 0.000 0.417 208 D N 2.605 123.069 120.400 0.107 0.000 2.383 208 D HA -0.063 4.577 4.640 -0.000 0.000 0.233 208 D C 0.309 176.682 176.300 0.123 0.000 1.233 208 D CA 0.823 54.910 54.000 0.144 0.000 0.881 208 D CB 0.625 41.459 40.800 0.056 0.000 1.212 208 D HN 0.453 nan 8.370 nan 0.000 0.467 209 R N 0.114 120.692 120.500 0.131 0.000 2.471 209 R HA 0.172 4.511 4.340 -0.000 0.000 0.367 209 R C -0.675 175.660 176.300 0.057 0.000 0.799 209 R CA -0.291 55.853 56.100 0.072 0.000 1.055 209 R CB 0.345 30.675 30.300 0.050 0.000 1.704 209 R HN 0.216 nan 8.270 nan 0.000 0.531 210 S N 1.648 117.396 115.700 0.079 0.000 2.552 210 S HA -0.010 4.460 4.470 -0.000 0.000 0.289 210 S C 0.386 175.003 174.600 0.027 0.000 1.304 210 S CA 0.134 58.367 58.200 0.056 0.000 1.063 210 S CB 0.554 63.789 63.200 0.058 0.000 0.848 210 S HN 0.164 nan 8.310 nan 0.000 0.499 211 D N 2.423 122.833 120.400 0.017 0.000 2.306 211 D HA 0.358 4.997 4.640 -0.000 0.000 0.282 211 D C 0.901 177.206 176.300 0.007 0.000 1.195 211 D CA 0.030 54.036 54.000 0.010 0.000 0.955 211 D CB 0.120 40.923 40.800 0.006 0.000 0.921 211 D HN 0.596 nan 8.370 nan 0.000 0.269 212 A N -1.496 121.327 122.820 0.005 0.000 2.733 212 A HA 0.383 4.702 4.320 -0.000 0.000 0.232 212 A C 1.191 178.777 177.584 0.004 0.000 1.251 212 A CA 0.409 52.448 52.037 0.002 0.000 1.015 212 A CB 0.094 19.094 19.000 -0.000 0.000 1.291 212 A HN 0.296 nan 8.150 nan 0.000 0.595 213 K N -0.287 120.116 120.400 0.006 0.000 2.391 213 K HA 0.426 4.746 4.320 -0.000 0.000 0.197 213 K C 0.084 176.689 176.600 0.009 0.000 1.087 213 K CA 0.679 56.970 56.287 0.006 0.000 1.012 213 K CB 0.231 32.734 32.500 0.005 0.000 0.925 213 K HN 0.310 nan 8.250 nan 0.000 0.547 214 N N 0.113 118.819 118.700 0.009 0.000 2.516 214 N HA 0.109 4.849 4.740 -0.000 0.000 0.268 214 N C -1.969 173.553 175.510 0.020 0.000 1.096 214 N CA -0.425 52.632 53.050 0.011 0.000 0.954 214 N CB 2.003 40.490 38.487 0.000 0.000 1.676 214 N HN 0.357 nan 8.380 nan 0.000 0.490 215 Q N 2.598 122.419 119.800 0.035 0.000 2.361 215 Q HA 0.221 4.561 4.340 -0.000 0.000 0.250 215 Q C -0.773 175.276 176.000 0.081 0.000 1.023 215 Q CA 0.001 55.856 55.803 0.086 0.000 0.915 215 Q CB 0.319 29.122 28.738 0.110 0.000 1.238 215 Q HN 0.417 nan 8.270 nan 0.000 0.451 216 K N 2.776 123.238 120.400 0.103 0.000 2.536 216 K HA 0.614 4.934 4.320 -0.000 0.000 0.269 216 K C -1.351 175.350 176.600 0.169 0.000 0.965 216 K CA -0.912 55.346 56.287 -0.049 0.000 0.860 216 K CB 1.614 34.035 32.500 -0.132 0.000 1.423 216 K HN 0.548 nan 8.250 nan 0.000 0.438 217 W N 0.028 121.301 121.300 -0.045 0.000 3.066 217 W HA 0.385 5.045 4.660 -0.000 0.000 0.330 217 W C -1.809 174.686 176.519 -0.039 0.000 1.253 217 W CA -0.910 56.409 57.345 -0.043 0.000 1.187 217 W CB 0.799 30.227 29.460 -0.054 0.000 1.434 217 W HN 0.778 nan 8.180 nan 0.000 0.572 218 Q N 2.053 121.959 119.800 0.177 0.000 2.333 218 Q HA 0.746 5.086 4.340 -0.000 0.000 0.267 218 Q C -1.580 174.519 176.000 0.164 0.000 1.012 218 Q CA -0.717 55.125 55.803 0.065 0.000 0.824 218 Q CB 2.373 31.127 28.738 0.027 0.000 1.290 218 Q HN 0.696 nan 8.270 nan 0.000 0.449 219 L N 1.892 123.170 121.223 0.091 0.000 2.358 219 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 219 L C -0.210 176.691 176.870 0.052 0.000 1.032 219 L CA -0.934 53.972 54.840 0.109 0.000 0.805 219 L CB 2.228 44.347 42.059 0.101 0.000 1.253 219 L HN 0.789 nan 8.230 nan 0.000 0.452 220 T N 0.956 115.555 114.554 0.074 0.000 3.295 220 T HA 0.267 4.616 4.350 -0.000 0.000 0.331 220 T C -1.449 173.312 174.700 0.100 0.000 1.142 220 T CA -0.562 61.581 62.100 0.072 0.000 1.078 220 T CB 1.832 70.751 68.868 0.086 0.000 1.150 220 T HN 0.637 nan 8.240 nan 0.000 0.465 221 E N 1.983 122.245 120.200 0.103 0.000 2.314 221 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 221 E C -1.815 174.920 176.600 0.226 0.000 0.884 221 E CA -0.682 55.812 56.400 0.157 0.000 0.753 221 E CB 1.552 31.332 29.700 0.134 0.000 1.213 221 E HN 0.567 nan 8.360 nan 0.000 0.432 222 H N 1.539 120.692 119.070 0.139 0.000 2.589 222 H HA 0.745 5.301 4.556 -0.000 0.000 0.351 222 H C -1.909 173.499 175.328 0.134 0.000 1.074 222 H CA -0.395 55.734 56.048 0.136 0.000 1.203 222 H CB 1.574 31.406 29.762 0.117 0.000 1.558 222 H HN 0.562 nan 8.280 nan 0.000 0.522 223 A N 5.274 128.371 122.820 0.463 0.000 2.488 223 A HA 0.636 4.956 4.320 -0.000 0.000 0.298 223 A C -1.597 176.004 177.584 0.028 0.000 1.044 223 A CA -0.554 51.550 52.037 0.112 0.000 0.693 223 A CB 0.839 19.902 19.000 0.105 0.000 1.272 223 A HN 0.484 nan 8.150 nan 0.000 0.402 224 I N 1.513 121.985 120.570 -0.163 0.000 2.498 224 I HA 0.608 4.777 4.170 -0.000 0.000 0.290 224 I C 0.592 176.307 176.117 -0.670 0.000 1.032 224 I CA -0.316 60.736 61.300 -0.415 0.000 1.073 224 I CB 2.127 39.775 38.000 -0.587 0.000 1.251 224 I HN 0.788 nan 8.210 nan 0.000 0.426 225 A N 5.947 128.319 122.820 -0.747 0.000 2.388 225 A HA 0.829 5.149 4.320 -0.000 0.000 0.257 225 A C -0.919 176.222 177.584 -0.737 0.000 1.095 225 A CA 0.257 51.871 52.037 -0.705 0.000 0.791 225 A CB 0.083 18.306 19.000 -1.295 0.000 1.029 225 A HN 0.539 nan 8.150 nan 0.000 0.489 226 F N 1.151 121.073 119.950 -0.048 0.000 2.662 226 F HA 0.635 5.162 4.527 -0.000 0.000 0.312 226 F C -2.476 173.371 175.800 0.079 0.000 1.113 226 F CA -1.754 56.256 58.000 0.017 0.000 0.951 226 F CB 2.571 41.612 39.000 0.069 0.000 1.344 226 F HN 0.321 nan 8.300 nan 0.000 0.462 227 P HA 0.245 nan 4.420 nan 0.000 0.288 227 P C -1.087 176.315 177.300 0.170 0.000 1.300 227 P CA -0.878 62.253 63.100 0.051 0.000 0.910 227 P CB 1.825 33.498 31.700 -0.045 0.000 1.256 228 S N 0.455 116.156 115.700 0.001 0.000 2.515 228 S HA 0.213 4.682 4.470 -0.000 0.000 0.285 228 S C 0.714 175.404 174.600 0.150 0.000 1.265 228 S CA -0.421 57.933 58.200 0.256 0.000 1.079 228 S CB -0.960 62.376 63.200 0.227 0.000 0.877 228 S HN 0.479 nan 8.310 nan 0.000 0.493 229 A N 4.630 127.540 122.820 0.151 0.000 3.046 229 A HA 0.532 4.852 4.320 -0.000 0.000 0.259 229 A C 0.336 177.958 177.584 0.063 0.000 1.843 229 A CA 0.456 52.534 52.037 0.068 0.000 1.451 229 A CB -1.582 17.425 19.000 0.012 0.000 1.025 229 A HN 1.488 nan 8.150 nan 0.000 0.625 230 L N 0.000 121.263 121.223 0.066 0.000 2.949 230 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 230 L CA 0.000 54.875 54.840 0.059 0.000 0.813 230 L CB 0.000 42.112 42.059 0.089 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502