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 3pnw_1_W DATA FIRST_RESID 4 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNLS SSYMHWVRQA PGKGLEWVAS DATA SEQUENCE ISSSYGSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARTV DATA SEQUENCE RGSKKPYFSG WAMDYWGQGT LVTVSSASTK GPSVFPLAPX XXXXXGGTAA DATA SEQUENCE LGcLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS DATA SEQUENCE SLGTQTYIcN VNHKPSNTKV DKKVEP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.566 176.600 -0.057 0.000 1.382 4 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 4 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 5 V N 4.453 124.290 119.914 -0.128 0.000 2.485 5 V HA 0.083 4.203 4.120 -0.001 0.000 0.287 5 V C 0.213 176.056 176.094 -0.419 0.000 1.022 5 V CA 0.720 62.878 62.300 -0.235 0.000 1.067 5 V CB 0.819 32.396 31.823 -0.410 0.000 0.967 5 V HN 0.574 nan 8.190 nan 0.000 0.479 6 Q N 4.679 124.377 119.800 -0.169 0.000 2.423 6 Q HA 0.701 5.041 4.340 -0.001 0.000 0.278 6 Q C -1.377 174.720 176.000 0.162 0.000 1.097 6 Q CA -0.844 54.953 55.803 -0.010 0.000 0.809 6 Q CB 3.069 31.842 28.738 0.059 0.000 1.391 6 Q HN 0.591 nan 8.270 nan 0.000 0.428 7 L N 1.922 123.354 121.223 0.348 0.000 2.415 7 L HA 0.515 4.855 4.340 -0.001 0.000 0.268 7 L C -1.110 175.883 176.870 0.205 0.000 0.984 7 L CA -0.810 54.191 54.840 0.268 0.000 0.853 7 L CB 1.789 44.045 42.059 0.327 0.000 1.215 7 L HN 0.292 nan 8.230 nan 0.000 0.419 8 V N 2.666 122.656 119.914 0.126 0.000 2.370 8 V HA 0.341 4.461 4.120 -0.001 0.000 0.283 8 V C 0.008 176.169 176.094 0.111 0.000 1.023 8 V CA -0.611 61.760 62.300 0.117 0.000 0.857 8 V CB 1.736 33.610 31.823 0.085 0.000 0.985 8 V HN 0.675 nan 8.190 nan 0.000 0.443 9 E N 3.096 123.382 120.200 0.143 0.000 2.214 9 E HA 0.758 5.108 4.350 -0.001 0.000 0.274 9 E C -0.449 176.240 176.600 0.147 0.000 0.977 9 E CA -0.474 56.038 56.400 0.186 0.000 0.827 9 E CB 2.045 31.898 29.700 0.256 0.000 1.130 9 E HN 0.795 nan 8.360 nan 0.000 0.394 10 S N -0.275 115.514 115.700 0.148 0.000 2.625 10 S HA 0.735 5.205 4.470 -0.001 0.000 0.271 10 S C 0.499 175.139 174.600 0.068 0.000 1.161 10 S CA -0.330 57.925 58.200 0.092 0.000 0.820 10 S CB 1.671 64.916 63.200 0.075 0.000 1.137 10 S HN 0.861 nan 8.310 nan 0.000 0.470 11 G N -0.625 108.188 108.800 0.022 0.000 2.179 11 G HA2 0.076 4.035 3.960 -0.001 0.000 0.220 11 G HA3 0.076 4.035 3.960 -0.001 0.000 0.220 11 G C 0.579 175.437 174.900 -0.071 0.000 0.990 11 G CA 0.112 45.198 45.100 -0.023 0.000 0.646 11 G HN 1.450 nan 8.290 nan 0.000 0.517 12 G N -0.724 108.045 108.800 -0.051 0.000 2.563 12 G HA2 0.870 4.830 3.960 -0.001 0.000 0.283 12 G HA3 0.870 4.830 3.960 -0.001 0.000 0.283 12 G C 0.640 175.510 174.900 -0.051 0.000 1.309 12 G CA 0.815 45.871 45.100 -0.073 0.000 1.022 12 G HN 1.836 nan 8.290 nan 0.000 0.501 13 G N -1.861 106.911 108.800 -0.046 0.000 2.325 13 G HA2 0.403 4.362 3.960 -0.001 0.000 0.285 13 G HA3 0.403 4.362 3.960 -0.001 0.000 0.285 13 G C -1.416 173.473 174.900 -0.017 0.000 1.303 13 G CA -0.296 44.786 45.100 -0.030 0.000 0.970 13 G HN 1.280 nan 8.290 nan 0.000 0.490 14 L N 0.224 121.448 121.223 0.001 0.000 2.380 14 L HA 0.824 5.163 4.340 -0.001 0.000 0.273 14 L C 0.207 177.099 176.870 0.037 0.000 1.138 14 L CA -0.345 54.519 54.840 0.040 0.000 0.832 14 L CB 1.272 43.375 42.059 0.075 0.000 1.124 14 L HN 1.331 nan 8.230 nan 0.000 0.454 15 V N 4.710 124.655 119.914 0.051 0.000 3.012 15 V HA 0.388 4.508 4.120 -0.001 0.000 0.307 15 V C -0.747 175.378 176.094 0.052 0.000 1.166 15 V CA -0.796 61.522 62.300 0.030 0.000 0.974 15 V CB 2.302 34.118 31.823 -0.013 0.000 1.040 15 V HN 0.832 nan 8.190 nan 0.000 0.428 16 Q N 4.369 124.192 119.800 0.037 0.000 2.395 16 Q HA 0.264 4.604 4.340 -0.001 0.000 0.271 16 Q C -2.389 173.633 176.000 0.036 0.000 1.026 16 Q CA -1.362 54.464 55.803 0.038 0.000 0.900 16 Q CB 0.619 29.371 28.738 0.022 0.000 1.266 16 Q HN 0.516 nan 8.270 nan 0.000 0.430 17 P HA -0.058 nan 4.420 nan 0.000 0.262 17 P C 0.550 177.866 177.300 0.026 0.000 1.182 17 P CA 1.187 64.310 63.100 0.038 0.000 0.761 17 P CB 0.278 31.997 31.700 0.032 0.000 0.795 18 G N 1.802 110.620 108.800 0.029 0.000 2.199 18 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.254 18 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.254 18 G C 0.681 175.586 174.900 0.009 0.000 0.982 18 G CA -0.069 45.043 45.100 0.020 0.000 0.632 18 G HN 0.880 nan 8.290 nan 0.000 0.529 19 G N -0.515 108.288 108.800 0.005 0.000 2.553 19 G HA2 0.574 4.534 3.960 -0.001 0.000 0.278 19 G HA3 0.574 4.534 3.960 -0.001 0.000 0.278 19 G C -0.016 174.862 174.900 -0.037 0.000 1.349 19 G CA 0.725 45.817 45.100 -0.014 0.000 1.037 19 G HN 1.040 nan 8.290 nan 0.000 0.508 20 S N -1.179 114.483 115.700 -0.063 0.000 2.541 20 S HA 0.642 5.111 4.470 -0.001 0.000 0.280 20 S C -0.834 173.684 174.600 -0.137 0.000 1.112 20 S CA -0.416 57.720 58.200 -0.107 0.000 0.925 20 S CB 1.600 64.745 63.200 -0.092 0.000 1.067 20 S HN 0.452 nan 8.310 nan 0.000 0.479 21 L N 2.023 123.118 121.223 -0.212 0.000 2.422 21 L HA 0.600 4.940 4.340 -0.001 0.000 0.264 21 L C -0.370 176.332 176.870 -0.279 0.000 0.984 21 L CA -0.689 54.013 54.840 -0.230 0.000 0.819 21 L CB 2.326 44.220 42.059 -0.275 0.000 1.330 21 L HN 0.496 nan 8.230 nan 0.000 0.410 22 R N 3.025 123.399 120.500 -0.210 0.000 2.265 22 R HA 0.608 4.947 4.340 -0.001 0.000 0.328 22 R C -1.195 175.003 176.300 -0.170 0.000 0.969 22 R CA -0.536 55.444 56.100 -0.199 0.000 0.832 22 R CB 0.927 31.157 30.300 -0.117 0.000 1.139 22 R HN 0.551 nan 8.270 nan 0.000 0.457 23 L N 2.562 123.613 121.223 -0.287 0.000 2.375 23 L HA 0.405 4.745 4.340 -0.001 0.000 0.271 23 L C -0.023 176.871 176.870 0.040 0.000 1.107 23 L CA -0.472 54.225 54.840 -0.238 0.000 0.806 23 L CB 1.796 43.462 42.059 -0.656 0.000 1.146 23 L HN 0.629 nan 8.230 nan 0.000 0.447 24 S N 0.711 116.536 115.700 0.210 0.000 2.513 24 S HA 0.425 4.894 4.470 -0.001 0.000 0.299 24 S C -1.032 173.744 174.600 0.294 0.000 1.087 24 S CA -0.540 57.789 58.200 0.214 0.000 1.012 24 S CB 1.948 65.243 63.200 0.158 0.000 1.044 24 S HN 0.701 nan 8.310 nan 0.000 0.485 25 c N 3.686 122.357 118.600 0.119 0.000 2.455 25 c HA 0.768 5.337 4.570 -0.001 0.000 0.321 25 c C 0.208 174.244 174.090 -0.091 0.000 1.102 25 c CA -0.546 55.788 56.329 0.008 0.000 1.413 25 c CB -1.397 40.991 42.510 -0.203 0.000 1.952 25 c HN 0.945 nan 8.230 nan 0.000 0.428 26 A N 4.737 127.531 122.820 -0.043 0.000 2.309 26 A HA 0.706 5.025 4.320 -0.001 0.000 0.290 26 A C 0.468 178.014 177.584 -0.063 0.000 1.206 26 A CA 0.170 52.166 52.037 -0.068 0.000 0.850 26 A CB 0.343 19.326 19.000 -0.029 0.000 1.118 26 A HN 1.601 nan 8.150 nan 0.000 0.523 27 A N 2.889 125.621 122.820 -0.148 0.000 2.309 27 A HA 0.707 5.027 4.320 -0.001 0.000 0.298 27 A C 0.352 177.775 177.584 -0.268 0.000 1.165 27 A CA -0.258 51.637 52.037 -0.236 0.000 0.821 27 A CB 0.458 19.111 19.000 -0.578 0.000 1.102 27 A HN 0.878 nan 8.150 nan 0.000 0.500 28 S N -0.250 115.344 115.700 -0.177 0.000 2.570 28 S HA 0.714 5.184 4.470 -0.001 0.000 0.286 28 S C 0.721 175.290 174.600 -0.052 0.000 1.099 28 S CA 0.165 58.285 58.200 -0.134 0.000 0.913 28 S CB 1.765 64.933 63.200 -0.053 0.000 1.085 28 S HN 2.280 nan 8.310 nan 0.000 0.480 29 G N 0.898 109.674 108.800 -0.041 0.000 2.176 29 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.253 29 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.253 29 G C -0.201 174.807 174.900 0.180 0.000 0.979 29 G CA 0.728 45.860 45.100 0.054 0.000 0.641 29 G HN 1.431 nan 8.290 nan 0.000 0.530 30 F N -1.887 118.027 119.950 -0.059 0.000 2.770 30 F HA 0.649 5.175 4.527 -0.001 0.000 0.313 30 F C -1.067 174.713 175.800 -0.034 0.000 1.154 30 F CA -2.028 55.945 58.000 -0.045 0.000 0.923 30 F CB 0.284 39.256 39.000 -0.046 0.000 1.301 30 F HN -0.107 nan 8.300 nan 0.000 0.449 31 N N 2.840 121.537 118.700 -0.005 0.000 2.411 31 N HA 0.175 4.914 4.740 -0.001 0.000 0.259 31 N C 0.935 176.433 175.510 -0.019 0.000 1.103 31 N CA -0.204 52.789 53.050 -0.094 0.000 0.954 31 N CB 1.764 40.248 38.487 -0.004 0.000 1.085 31 N HN 0.919 nan 8.380 nan 0.000 0.485 32 L N 3.536 124.608 121.223 -0.251 0.000 2.081 32 L HA -0.291 4.049 4.340 -0.001 0.000 0.212 32 L C 2.156 179.067 176.870 0.068 0.000 1.080 32 L CA 1.780 56.579 54.840 -0.070 0.000 0.754 32 L CB -0.411 41.551 42.059 -0.162 0.000 0.893 32 L HN 0.613 nan 8.230 nan 0.000 0.433 33 S N -1.331 114.378 115.700 0.014 0.000 2.370 33 S HA -0.238 4.231 4.470 -0.001 0.000 0.226 33 S C 1.965 176.600 174.600 0.058 0.000 1.033 33 S CA 1.293 59.502 58.200 0.014 0.000 1.011 33 S CB -1.319 61.872 63.200 -0.015 0.000 0.852 33 S HN 0.687 nan 8.310 nan 0.000 0.457 34 S N 1.544 117.312 115.700 0.113 0.000 2.595 34 S HA 0.132 4.602 4.470 -0.001 0.000 0.235 34 S C 0.637 175.414 174.600 0.294 0.000 0.974 34 S CA 0.113 58.410 58.200 0.161 0.000 0.942 34 S CB -0.762 62.516 63.200 0.131 0.000 0.766 34 S HN 0.758 nan 8.310 nan 0.000 0.536 35 S N -0.584 115.297 115.700 0.303 0.000 2.632 35 S HA 0.701 5.171 4.470 -0.001 0.000 0.289 35 S C -1.174 173.591 174.600 0.275 0.000 1.115 35 S CA -0.932 57.505 58.200 0.395 0.000 0.889 35 S CB 0.546 63.942 63.200 0.328 0.000 1.116 35 S HN 0.199 nan 8.310 nan 0.000 0.486 36 Y N 1.075 121.488 120.300 0.188 0.000 2.308 36 Y HA 0.569 5.119 4.550 -0.001 0.000 0.329 36 Y C 0.509 176.240 175.900 -0.281 0.000 1.111 36 Y CA -0.747 57.346 58.100 -0.013 0.000 1.179 36 Y CB 1.083 39.584 38.460 0.068 0.000 1.201 36 Y HN 0.449 nan 8.280 nan 0.000 0.483 37 M N 4.071 123.546 119.600 -0.208 0.000 2.436 37 M HA 0.353 4.833 4.480 -0.001 0.000 0.331 37 M C -0.780 175.270 176.300 -0.416 0.000 1.135 37 M CA -0.653 54.461 55.300 -0.311 0.000 0.987 37 M CB 1.542 34.061 32.600 -0.135 0.000 1.687 37 M HN 0.653 nan 8.290 nan 0.000 0.445 38 H N 0.475 119.517 119.070 -0.048 0.000 2.690 38 H HA 0.417 4.973 4.556 -0.001 0.000 0.368 38 H C -1.506 173.708 175.328 -0.189 0.000 1.150 38 H CA -0.441 55.630 56.048 0.039 0.000 1.174 38 H CB 1.369 31.174 29.762 0.073 0.000 1.684 38 H HN 0.677 nan 8.280 nan 0.000 0.538 39 W N 1.435 122.887 121.300 0.255 0.000 2.475 39 W HA 0.511 5.171 4.660 -0.000 0.000 0.317 39 W C -0.648 175.990 176.519 0.199 0.000 1.046 39 W CA -0.553 56.919 57.345 0.211 0.000 1.215 39 W CB 1.616 31.200 29.460 0.207 0.000 1.335 39 W HN 0.162 nan 8.180 nan 0.000 0.471 40 V N 4.458 124.646 119.914 0.457 0.000 2.638 40 V HA 0.588 4.708 4.120 -0.001 0.000 0.306 40 V C -0.148 176.170 176.094 0.373 0.000 1.052 40 V CA -1.343 61.204 62.300 0.410 0.000 0.885 40 V CB 1.657 33.770 31.823 0.483 0.000 0.999 40 V HN 0.604 nan 8.190 nan 0.000 0.424 41 R N 3.057 123.632 120.500 0.125 0.000 2.873 41 R HA 0.850 5.190 4.340 -0.001 0.000 0.264 41 R C -0.941 175.356 176.300 -0.004 0.000 1.026 41 R CA -0.949 55.037 56.100 -0.191 0.000 1.002 41 R CB 2.188 31.965 30.300 -0.872 0.000 1.174 41 R HN 0.640 nan 8.270 nan 0.000 0.488 42 Q N 1.332 121.095 119.800 -0.062 0.000 2.350 42 Q HA 0.420 4.760 4.340 -0.001 0.000 0.255 42 Q C -1.423 174.573 176.000 -0.007 0.000 0.951 42 Q CA -0.520 55.307 55.803 0.039 0.000 0.751 42 Q CB 2.107 30.947 28.738 0.170 0.000 1.296 42 Q HN 0.854 nan 8.270 nan 0.000 0.453 43 A N 4.794 127.618 122.820 0.006 0.000 2.445 43 A HA 0.445 4.765 4.320 -0.001 0.000 0.242 43 A C -2.275 175.334 177.584 0.042 0.000 1.075 43 A CA -0.919 51.135 52.037 0.027 0.000 0.777 43 A CB -0.209 18.815 19.000 0.040 0.000 1.013 43 A HN 0.571 nan 8.150 nan 0.000 0.493 44 P HA 0.195 nan 4.420 nan 0.000 0.262 44 P C 0.979 178.310 177.300 0.052 0.000 1.182 44 P CA 1.886 65.015 63.100 0.049 0.000 0.761 44 P CB 0.421 32.154 31.700 0.055 0.000 0.795 45 G N 1.369 110.197 108.800 0.047 0.000 2.168 45 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 45 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 45 G C 0.234 175.159 174.900 0.041 0.000 0.997 45 G CA 0.246 45.373 45.100 0.045 0.000 0.708 45 G HN 0.534 nan 8.290 nan 0.000 0.520 46 K N -0.776 119.649 120.400 0.043 0.000 2.263 46 K HA 0.692 5.011 4.320 -0.001 0.000 0.249 46 K C 0.923 177.548 176.600 0.042 0.000 1.076 46 K CA -0.249 56.063 56.287 0.040 0.000 0.884 46 K CB 1.021 33.546 32.500 0.043 0.000 1.394 46 K HN 0.263 nan 8.250 nan 0.000 0.476 47 G N 0.227 109.052 108.800 0.042 0.000 2.510 47 G HA2 0.458 4.418 3.960 -0.001 0.000 0.280 47 G HA3 0.458 4.418 3.960 -0.001 0.000 0.280 47 G C -0.459 174.482 174.900 0.069 0.000 1.386 47 G CA -0.698 44.429 45.100 0.045 0.000 1.047 47 G HN 0.275 nan 8.290 nan 0.000 0.527 48 L N 0.034 121.305 121.223 0.080 0.000 2.312 48 L HA 0.438 4.778 4.340 -0.001 0.000 0.281 48 L C 0.155 177.118 176.870 0.154 0.000 1.070 48 L CA -0.191 54.731 54.840 0.138 0.000 0.805 48 L CB 1.443 43.588 42.059 0.144 0.000 1.174 48 L HN 0.536 nan 8.230 nan 0.000 0.434 49 E N 3.052 123.359 120.200 0.178 0.000 2.244 49 E HA 0.105 4.455 4.350 -0.001 0.000 0.260 49 E C -1.387 175.366 176.600 0.255 0.000 0.884 49 E CA -0.812 55.700 56.400 0.186 0.000 0.777 49 E CB 1.216 30.980 29.700 0.106 0.000 1.197 49 E HN 0.485 nan 8.360 nan 0.000 0.416 50 W N 5.680 127.053 121.300 0.120 0.000 2.257 50 W HA 0.082 4.741 4.660 -0.001 0.000 0.337 50 W C -0.327 176.286 176.519 0.157 0.000 1.321 50 W CA 0.201 57.627 57.345 0.134 0.000 1.267 50 W CB 0.839 30.345 29.460 0.077 0.000 1.187 50 W HN 0.379 nan 8.180 nan 0.000 0.565 51 V N 4.576 124.188 119.914 -0.504 0.000 2.743 51 V HA 0.500 4.619 4.120 -0.001 0.000 0.237 51 V C 0.693 176.240 176.094 -0.912 0.000 1.113 51 V CA 0.928 62.966 62.300 -0.436 0.000 1.141 51 V CB -0.407 31.481 31.823 0.109 0.000 0.873 51 V HN 0.764 nan 8.190 nan 0.000 0.486 52 A N -0.962 121.358 122.820 -0.834 0.000 2.605 52 A HA 0.759 5.079 4.320 -0.001 0.000 0.294 52 A C -0.983 176.748 177.584 0.245 0.000 1.062 52 A CA -0.275 51.495 52.037 -0.444 0.000 0.682 52 A CB 1.637 20.554 19.000 -0.138 0.000 1.278 52 A HN 0.111 nan 8.150 nan 0.000 0.410 53 S N -0.096 115.887 115.700 0.471 0.000 2.599 53 S HA 0.847 5.317 4.470 -0.001 0.000 0.287 53 S C -0.998 173.784 174.600 0.303 0.000 1.105 53 S CA -0.446 58.087 58.200 0.555 0.000 0.899 53 S CB 1.725 65.419 63.200 0.825 0.000 1.100 53 S HN 1.047 nan 8.310 nan 0.000 0.482 54 I N 1.337 122.029 120.570 0.204 0.000 2.656 54 I HA 0.577 4.747 4.170 -0.001 0.000 0.292 54 I C -1.257 174.807 176.117 -0.088 0.000 1.144 54 I CA -0.149 61.188 61.300 0.062 0.000 1.038 54 I CB 2.037 40.063 38.000 0.044 0.000 1.244 54 I HN 0.629 nan 8.210 nan 0.000 0.420 55 S N 3.671 119.224 115.700 -0.244 0.000 2.596 55 S HA 0.314 4.784 4.470 -0.001 0.000 0.318 55 S C 0.818 175.311 174.600 -0.177 0.000 1.097 55 S CA -0.016 57.924 58.200 -0.434 0.000 1.080 55 S CB 1.379 64.025 63.200 -0.924 0.000 0.991 55 S HN 0.767 nan 8.310 nan 0.000 0.471 56 S N 3.977 119.605 115.700 -0.119 0.000 2.387 56 S HA -0.061 4.409 4.470 -0.001 0.000 0.226 56 S C 1.814 176.366 174.600 -0.080 0.000 1.026 56 S CA 1.203 59.363 58.200 -0.066 0.000 0.972 56 S CB -0.595 62.582 63.200 -0.037 0.000 0.814 56 S HN 0.586 nan 8.310 nan 0.000 0.477 57 S N 0.597 116.222 115.700 -0.124 0.000 2.382 57 S HA 0.054 4.524 4.470 -0.001 0.000 0.228 57 S C 1.030 175.468 174.600 -0.270 0.000 1.027 57 S CA 1.043 59.123 58.200 -0.202 0.000 0.991 57 S CB -0.412 62.635 63.200 -0.256 0.000 0.823 57 S HN 0.682 nan 8.310 nan 0.000 0.469 58 Y N 0.758 121.011 120.300 -0.079 0.000 2.458 58 Y HA 0.332 4.882 4.550 -0.001 0.000 0.256 58 Y C 1.573 177.445 175.900 -0.047 0.000 1.159 58 Y CA -0.465 57.613 58.100 -0.037 0.000 1.261 58 Y CB -0.222 38.229 38.460 -0.015 0.000 1.119 58 Y HN 0.267 nan 8.280 nan 0.000 0.524 59 G N 1.194 110.020 108.800 0.042 0.000 2.366 59 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.299 59 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.299 59 G C -0.276 174.608 174.900 -0.027 0.000 1.020 59 G CA 0.644 45.747 45.100 0.005 0.000 1.026 59 G HN 0.247 nan 8.290 nan 0.000 0.512 60 S N -0.245 115.412 115.700 -0.072 0.000 2.502 60 S HA 0.818 5.288 4.470 -0.001 0.000 0.304 60 S C 0.114 174.513 174.600 -0.335 0.000 1.097 60 S CA -0.037 58.024 58.200 -0.231 0.000 1.045 60 S CB 2.218 65.346 63.200 -0.120 0.000 1.019 60 S HN 1.147 nan 8.310 nan 0.000 0.481 61 T N 0.577 114.837 114.554 -0.490 0.000 2.861 61 T HA 0.775 5.124 4.350 -0.001 0.000 0.287 61 T C -1.436 172.912 174.700 -0.588 0.000 1.003 61 T CA -0.622 61.240 62.100 -0.397 0.000 0.977 61 T CB 0.734 69.517 68.868 -0.142 0.000 0.996 61 T HN 0.446 nan 8.240 nan 0.000 0.448 62 Y N 0.551 120.757 120.300 -0.157 0.000 2.457 62 Y HA 0.648 5.198 4.550 -0.001 0.000 0.343 62 Y C -1.024 174.765 175.900 -0.186 0.000 0.994 62 Y CA -1.303 56.821 58.100 0.040 0.000 1.031 62 Y CB 1.878 40.495 38.460 0.262 0.000 1.246 62 Y HN 0.721 nan 8.280 nan 0.000 0.449 63 Y N 0.389 120.886 120.300 0.329 0.000 2.570 63 Y HA 0.769 5.319 4.550 -0.001 0.000 0.345 63 Y C 0.080 175.899 175.900 -0.135 0.000 1.014 63 Y CA -1.617 56.446 58.100 -0.062 0.000 1.063 63 Y CB 1.711 40.160 38.460 -0.018 0.000 1.272 63 Y HN 0.717 nan 8.280 nan 0.000 0.477 64 A N 0.880 123.506 122.820 -0.324 0.000 2.371 64 A HA 0.194 4.514 4.320 -0.001 0.000 0.257 64 A C 0.639 178.241 177.584 0.029 0.000 1.089 64 A CA -0.359 51.649 52.037 -0.047 0.000 0.794 64 A CB 0.138 19.062 19.000 -0.127 0.000 1.029 64 A HN 0.888 nan 8.150 nan 0.000 0.488 65 D N 1.170 121.616 120.400 0.077 0.000 2.158 65 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 65 D C 2.251 178.531 176.300 -0.034 0.000 0.995 65 D CA 2.114 56.135 54.000 0.035 0.000 0.846 65 D CB -0.296 40.531 40.800 0.046 0.000 0.941 65 D HN 0.678 nan 8.370 nan 0.000 0.456 66 S N -0.042 115.625 115.700 -0.054 0.000 2.469 66 S HA -0.107 4.363 4.470 -0.001 0.000 0.238 66 S C 1.893 176.358 174.600 -0.226 0.000 0.998 66 S CA 1.142 59.278 58.200 -0.106 0.000 0.957 66 S CB -0.227 62.923 63.200 -0.083 0.000 0.764 66 S HN 0.279 nan 8.310 nan 0.000 0.514 67 V N -3.386 116.352 119.914 -0.293 0.000 3.432 67 V HA 0.437 4.557 4.120 -0.001 0.000 0.298 67 V C 0.167 176.051 176.094 -0.349 0.000 1.464 67 V CA -0.748 61.218 62.300 -0.557 0.000 1.046 67 V CB -0.534 30.754 31.823 -0.892 0.000 0.887 67 V HN 0.125 nan 8.190 nan 0.000 0.441 68 K N 1.507 121.785 120.400 -0.204 0.000 2.485 68 K HA 0.433 4.753 4.320 -0.001 0.000 0.277 68 K C 1.398 177.878 176.600 -0.200 0.000 0.990 68 K CA 1.283 57.440 56.287 -0.217 0.000 0.994 68 K CB 0.563 33.009 32.500 -0.090 0.000 0.906 68 K HN 0.611 nan 8.250 nan 0.000 0.488 69 G N 2.622 111.278 108.800 -0.241 0.000 2.640 69 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.226 69 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.226 69 G C 1.068 175.908 174.900 -0.099 0.000 1.222 69 G CA 0.368 45.379 45.100 -0.148 0.000 0.729 69 G HN 0.657 nan 8.290 nan 0.000 0.516 70 R N -0.657 119.807 120.500 -0.060 0.000 2.100 70 R HA 0.322 4.662 4.340 -0.001 0.000 0.220 70 R C 0.488 176.961 176.300 0.288 0.000 1.091 70 R CA 0.761 56.914 56.100 0.089 0.000 0.986 70 R CB 0.037 30.400 30.300 0.105 0.000 0.888 70 R HN 0.320 nan 8.270 nan 0.000 0.444 71 F N 0.398 120.256 119.950 -0.153 0.000 2.470 71 F HA 0.377 4.904 4.527 -0.001 0.000 0.329 71 F C 0.145 175.863 175.800 -0.135 0.000 1.072 71 F CA -1.147 56.791 58.000 -0.104 0.000 0.989 71 F CB 1.981 40.970 39.000 -0.019 0.000 1.193 71 F HN -0.312 nan 8.300 nan 0.000 0.481 72 T N 3.898 118.549 114.554 0.161 0.000 2.949 72 T HA 0.414 4.764 4.350 -0.001 0.000 0.300 72 T C -0.479 174.393 174.700 0.286 0.000 0.988 72 T CA -0.373 61.862 62.100 0.225 0.000 0.993 72 T CB 1.187 70.099 68.868 0.074 0.000 0.984 72 T HN 0.488 nan 8.240 nan 0.000 0.442 73 I N 3.655 124.494 120.570 0.447 0.000 2.532 73 I HA 0.665 4.834 4.170 -0.001 0.000 0.292 73 I C 0.065 176.320 176.117 0.231 0.000 1.014 73 I CA 0.285 61.747 61.300 0.269 0.000 1.340 73 I CB 0.702 38.816 38.000 0.189 0.000 1.422 73 I HN 0.819 nan 8.210 nan 0.000 0.528 74 S N 5.413 121.266 115.700 0.255 0.000 2.615 74 S HA 0.884 5.353 4.470 -0.001 0.000 0.269 74 S C -1.166 173.607 174.600 0.289 0.000 1.161 74 S CA -0.662 57.677 58.200 0.230 0.000 0.817 74 S CB 1.548 64.867 63.200 0.197 0.000 1.131 74 S HN 0.970 nan 8.310 nan 0.000 0.467 75 A N 0.445 123.402 122.820 0.228 0.000 2.486 75 A HA 0.766 5.085 4.320 -0.001 0.000 0.300 75 A C -1.814 175.896 177.584 0.210 0.000 1.048 75 A CA -0.471 51.682 52.037 0.193 0.000 0.696 75 A CB 1.777 20.823 19.000 0.077 0.000 1.278 75 A HN 0.792 nan 8.150 nan 0.000 0.405 76 D N 1.987 122.536 120.400 0.248 0.000 2.461 76 D HA 0.326 4.965 4.640 -0.001 0.000 0.240 76 D C 1.395 177.741 176.300 0.077 0.000 1.094 76 D CA 0.416 54.523 54.000 0.177 0.000 0.868 76 D CB 1.302 42.260 40.800 0.264 0.000 1.062 76 D HN 0.540 nan 8.370 nan 0.000 0.530 77 T N -0.163 114.413 114.554 0.036 0.000 2.867 77 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 77 T C 1.860 176.552 174.700 -0.013 0.000 1.057 77 T CA 1.318 63.415 62.100 -0.005 0.000 1.136 77 T CB -0.239 68.622 68.868 -0.012 0.000 0.874 77 T HN 0.271 nan 8.240 nan 0.000 0.466 78 S N 1.674 117.376 115.700 0.005 0.000 2.469 78 S HA -0.033 4.437 4.470 -0.001 0.000 0.238 78 S C 1.704 176.305 174.600 0.002 0.000 0.998 78 S CA 0.577 58.777 58.200 0.000 0.000 0.957 78 S CB -0.469 62.735 63.200 0.008 0.000 0.764 78 S HN 0.665 nan 8.310 nan 0.000 0.514 79 K N 0.479 120.889 120.400 0.016 0.000 2.358 79 K HA 0.260 4.580 4.320 -0.001 0.000 0.200 79 K C 0.152 176.729 176.600 -0.038 0.000 1.030 79 K CA 0.040 56.334 56.287 0.013 0.000 1.097 79 K CB 0.012 32.558 32.500 0.076 0.000 0.862 79 K HN 0.306 nan 8.250 nan 0.000 0.534 80 N N 1.874 120.533 118.700 -0.068 0.000 2.716 80 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 80 N C -1.593 173.821 175.510 -0.161 0.000 1.033 80 N CA 1.039 54.005 53.050 -0.140 0.000 0.727 80 N CB -0.804 37.570 38.487 -0.188 0.000 0.950 80 N HN 0.084 nan 8.380 nan 0.000 0.541 81 T N -0.367 114.106 114.554 -0.136 0.000 2.881 81 T HA 0.768 5.117 4.350 -0.001 0.000 0.290 81 T C -0.160 174.318 174.700 -0.371 0.000 1.000 81 T CA -0.020 61.927 62.100 -0.256 0.000 0.978 81 T CB 1.741 70.457 68.868 -0.254 0.000 0.997 81 T HN 0.368 nan 8.240 nan 0.000 0.443 82 A N 2.764 125.369 122.820 -0.359 0.000 2.294 82 A HA 0.913 5.233 4.320 -0.001 0.000 0.330 82 A C -1.509 175.869 177.584 -0.343 0.000 1.133 82 A CA -0.599 51.310 52.037 -0.214 0.000 0.836 82 A CB 0.662 19.654 19.000 -0.015 0.000 1.190 82 A HN 0.812 nan 8.150 nan 0.000 0.492 83 Y N -0.833 119.675 120.300 0.347 0.000 2.553 83 Y HA 0.605 5.155 4.550 -0.001 0.000 0.347 83 Y C -0.684 175.282 175.900 0.110 0.000 1.019 83 Y CA -0.856 57.392 58.100 0.246 0.000 1.032 83 Y CB 2.144 40.651 38.460 0.078 0.000 1.284 83 Y HN 0.520 nan 8.280 nan 0.000 0.466 84 L N 2.760 123.873 121.223 -0.182 0.000 2.388 84 L HA 0.482 4.821 4.340 -0.001 0.000 0.267 84 L C -0.928 175.685 176.870 -0.428 0.000 0.995 84 L CA -0.728 53.803 54.840 -0.515 0.000 0.864 84 L CB 1.317 42.560 42.059 -1.360 0.000 1.216 84 L HN 0.662 nan 8.230 nan 0.000 0.430 85 Q N 4.788 124.440 119.800 -0.248 0.000 2.307 85 Q HA 0.427 4.767 4.340 -0.001 0.000 0.261 85 Q C -1.161 174.578 176.000 -0.435 0.000 1.051 85 Q CA 0.725 56.368 55.803 -0.266 0.000 0.911 85 Q CB 0.592 29.248 28.738 -0.137 0.000 1.227 85 Q HN 0.645 nan 8.270 nan 0.000 0.418 86 M N 4.372 123.592 119.600 -0.633 0.000 2.167 86 M HA 0.455 4.935 4.480 -0.001 0.000 0.333 86 M C -0.710 175.324 176.300 -0.444 0.000 1.030 86 M CA -0.620 54.044 55.300 -1.061 0.000 0.963 86 M CB 1.297 33.114 32.600 -1.306 0.000 1.589 86 M HN 0.537 nan 8.290 nan 0.000 0.431 87 N N 0.359 118.974 118.700 -0.142 0.000 2.545 87 N HA 0.402 5.142 4.740 -0.001 0.000 0.289 87 N C -0.335 175.237 175.510 0.104 0.000 1.279 87 N CA -0.558 52.484 53.050 -0.012 0.000 0.824 87 N CB 1.644 40.127 38.487 -0.006 0.000 1.395 87 N HN 0.619 nan 8.380 nan 0.000 0.526 88 S N -0.159 115.573 115.700 0.053 0.000 3.491 88 S HA -0.187 4.282 4.470 -0.001 0.000 0.371 88 S C 0.240 174.896 174.600 0.094 0.000 0.980 88 S CA 0.191 58.426 58.200 0.058 0.000 1.204 88 S CB -1.584 61.644 63.200 0.047 0.000 0.915 88 S HN 0.351 nan 8.310 nan 0.000 0.482 89 L N 1.394 122.670 121.223 0.089 0.000 2.490 89 L HA 0.185 4.524 4.340 -0.001 0.000 0.274 89 L C 1.141 178.069 176.870 0.096 0.000 1.201 89 L CA 0.467 55.380 54.840 0.122 0.000 0.869 89 L CB 0.293 42.390 42.059 0.064 0.000 1.123 89 L HN 0.439 nan 8.230 nan 0.000 0.484 90 R N 2.629 123.196 120.500 0.112 0.000 2.892 90 R HA 0.658 4.998 4.340 -0.001 0.000 0.265 90 R C 0.533 176.891 176.300 0.097 0.000 1.025 90 R CA -0.453 55.697 56.100 0.083 0.000 0.982 90 R CB 1.039 31.374 30.300 0.059 0.000 1.185 90 R HN 0.541 nan 8.270 nan 0.000 0.484 91 A N 1.283 124.152 122.820 0.082 0.000 1.917 91 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 91 A C 1.839 179.486 177.584 0.105 0.000 1.182 91 A CA 1.909 54.002 52.037 0.094 0.000 0.633 91 A CB -0.730 18.316 19.000 0.076 0.000 0.819 91 A HN 0.914 nan 8.150 nan 0.000 0.448 92 E N 0.129 120.382 120.200 0.088 0.000 2.409 92 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 92 E C 0.356 177.023 176.600 0.113 0.000 1.024 92 E CA 1.186 57.637 56.400 0.085 0.000 0.861 92 E CB -0.557 29.177 29.700 0.057 0.000 0.788 92 E HN 0.601 nan 8.360 nan 0.000 0.521 93 D N 1.522 122.016 120.400 0.156 0.000 2.312 93 D HA -0.036 4.604 4.640 -0.001 0.000 0.211 93 D C 0.080 176.576 176.300 0.328 0.000 0.964 93 D CA 0.555 54.716 54.000 0.267 0.000 0.877 93 D CB -0.189 40.816 40.800 0.341 0.000 0.924 93 D HN 0.084 nan 8.370 nan 0.000 0.515 94 T N 1.534 116.223 114.554 0.224 0.000 2.822 94 T HA 0.316 4.666 4.350 -0.001 0.000 0.288 94 T C 0.238 175.048 174.700 0.183 0.000 0.991 94 T CA 0.257 62.481 62.100 0.207 0.000 1.176 94 T CB 0.474 69.435 68.868 0.154 0.000 0.951 94 T HN 0.197 nan 8.240 nan 0.000 0.526 95 A N 3.229 126.180 122.820 0.219 0.000 2.549 95 A HA 0.536 4.856 4.320 -0.001 0.000 0.291 95 A C -0.934 176.711 177.584 0.102 0.000 1.034 95 A CA -0.851 51.223 52.037 0.062 0.000 0.655 95 A CB 0.761 19.656 19.000 -0.175 0.000 1.299 95 A HN 0.553 nan 8.150 nan 0.000 0.427 96 V N 1.544 121.433 119.914 -0.042 0.000 2.455 96 V HA 0.297 4.417 4.120 -0.001 0.000 0.273 96 V C -0.921 175.023 176.094 -0.249 0.000 1.045 96 V CA 0.319 62.545 62.300 -0.124 0.000 0.976 96 V CB 0.042 31.691 31.823 -0.289 0.000 0.993 96 V HN 0.622 nan 8.190 nan 0.000 0.475 97 Y N 5.020 125.239 120.300 -0.135 0.000 2.367 97 Y HA 0.500 5.050 4.550 -0.001 0.000 0.342 97 Y C -0.128 175.830 175.900 0.097 0.000 0.979 97 Y CA -0.556 57.583 58.100 0.065 0.000 1.161 97 Y CB 0.745 39.296 38.460 0.153 0.000 1.155 97 Y HN 0.526 nan 8.280 nan 0.000 0.503 98 Y N 2.158 122.734 120.300 0.460 0.000 2.342 98 Y HA 0.454 5.004 4.550 -0.001 0.000 0.334 98 Y C 0.522 176.541 175.900 0.197 0.000 1.067 98 Y CA -1.480 56.840 58.100 0.367 0.000 1.128 98 Y CB 0.876 39.621 38.460 0.475 0.000 1.200 98 Y HN 0.673 nan 8.280 nan 0.000 0.464 99 c N 0.923 119.538 118.600 0.025 0.000 2.364 99 c HA 1.015 5.584 4.570 -0.001 0.000 0.356 99 c C 0.114 174.067 174.090 -0.228 0.000 1.201 99 c CA -0.658 55.384 56.329 -0.478 0.000 2.227 99 c CB 0.205 42.085 42.510 -1.050 0.000 2.387 99 c HN 1.040 nan 8.230 nan 0.000 0.546 100 A N 2.238 124.856 122.820 -0.335 0.000 2.609 100 A HA 0.978 5.298 4.320 -0.001 0.000 0.291 100 A C -0.714 176.778 177.584 -0.153 0.000 1.096 100 A CA -0.989 50.809 52.037 -0.398 0.000 0.684 100 A CB 1.323 19.624 19.000 -1.166 0.000 1.282 100 A HN 1.179 nan 8.150 nan 0.000 0.412 101 R N -0.600 119.857 120.500 -0.072 0.000 2.888 101 R HA 0.877 5.217 4.340 -0.001 0.000 0.266 101 R C -1.386 174.982 176.300 0.113 0.000 1.020 101 R CA -0.543 55.552 56.100 -0.007 0.000 0.963 101 R CB 1.817 32.052 30.300 -0.108 0.000 1.197 101 R HN 0.415 nan 8.270 nan 0.000 0.481 102 T N 1.699 116.378 114.554 0.208 0.000 2.864 102 T HA 0.340 4.690 4.350 -0.001 0.000 0.299 102 T C -0.158 174.714 174.700 0.286 0.000 1.011 102 T CA -0.777 61.481 62.100 0.264 0.000 0.975 102 T CB 1.260 70.385 68.868 0.427 0.000 0.962 102 T HN 0.545 nan 8.240 nan 0.000 0.448 103 V N 2.215 122.173 119.914 0.073 0.000 2.997 103 V HA 0.550 4.669 4.120 -0.001 0.000 0.311 103 V C 1.756 177.695 176.094 -0.258 0.000 1.066 103 V CA -0.888 61.410 62.300 -0.002 0.000 1.039 103 V CB 1.166 32.903 31.823 -0.144 0.000 1.081 103 V HN 0.823 nan 8.190 nan 0.000 0.467 104 R N 1.837 121.947 120.500 -0.649 0.000 2.091 104 R HA 0.158 4.498 4.340 -0.001 0.000 0.238 104 R C 1.047 177.063 176.300 -0.473 0.000 1.136 104 R CA 1.648 57.043 56.100 -1.174 0.000 0.959 104 R CB -0.718 29.041 30.300 -0.901 0.000 0.856 104 R HN 1.751 nan 8.270 nan 0.000 0.437 105 G N -3.002 105.644 108.800 -0.256 0.000 2.756 105 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.678 105 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.678 105 G C 0.219 175.100 174.900 -0.030 0.000 1.349 105 G CA -0.054 44.973 45.100 -0.123 0.000 0.847 105 G HN 0.455 nan 8.290 nan 0.000 0.548 106 S N -0.777 114.916 115.700 -0.012 0.000 2.535 106 S HA 0.587 5.057 4.470 -0.001 0.000 0.214 106 S C 0.977 175.611 174.600 0.056 0.000 0.980 106 S CA 1.804 60.023 58.200 0.033 0.000 0.907 106 S CB 0.201 63.399 63.200 -0.003 0.000 0.790 106 S HN 1.040 nan 8.310 nan 0.000 0.510 107 K N 0.325 120.708 120.400 -0.028 0.000 2.400 107 K HA 0.755 5.074 4.320 -0.001 0.000 0.246 107 K C -0.341 176.011 176.600 -0.414 0.000 0.995 107 K CA -0.513 55.681 56.287 -0.154 0.000 0.840 107 K CB 1.234 33.661 32.500 -0.121 0.000 1.293 107 K HN 0.478 nan 8.250 nan 0.000 0.445 108 K N 2.050 122.157 120.400 -0.488 0.000 2.298 108 K HA 0.410 4.730 4.320 -0.001 0.000 0.280 108 K C -1.672 174.742 176.600 -0.310 0.000 1.032 108 K CA -1.298 54.651 56.287 -0.564 0.000 0.958 108 K CB -0.789 31.456 32.500 -0.425 0.000 0.978 108 K HN 0.637 nan 8.250 nan 0.000 0.472 109 P HA 0.244 nan 4.420 nan 0.000 0.280 109 P C -1.029 176.077 177.300 -0.324 0.000 1.244 109 P CA -0.460 62.464 63.100 -0.293 0.000 0.784 109 P CB 0.174 31.779 31.700 -0.157 0.000 0.913 110 Y N 1.623 121.842 120.300 -0.136 0.000 2.597 110 Y HA 0.045 4.594 4.550 -0.001 0.000 0.336 110 Y C 1.424 177.142 175.900 -0.304 0.000 1.216 110 Y CA 0.373 58.331 58.100 -0.237 0.000 1.463 110 Y CB -0.229 38.135 38.460 -0.160 0.000 1.303 110 Y HN 0.378 nan 8.280 nan 0.000 0.576 111 F N -0.604 119.203 119.950 -0.237 0.000 2.871 111 F HA -0.395 4.132 4.527 -0.001 0.000 0.326 111 F C 0.992 176.367 175.800 -0.709 0.000 0.675 111 F CA 0.833 58.448 58.000 -0.641 0.000 1.188 111 F CB -2.146 36.103 39.000 -1.252 0.000 1.567 111 F HN 0.512 nan 8.300 nan 0.000 0.325 112 S N -1.170 114.338 115.700 -0.320 0.000 3.682 112 S HA 0.011 4.481 4.470 -0.001 0.000 0.354 112 S C 1.381 175.870 174.600 -0.185 0.000 1.034 112 S CA 1.136 59.206 58.200 -0.217 0.000 1.084 112 S CB -1.641 61.466 63.200 -0.155 0.000 0.903 112 S HN 2.190 nan 8.310 nan 0.000 0.470 113 G N 0.416 109.099 108.800 -0.194 0.000 2.233 113 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.270 113 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.270 113 G C 0.326 175.317 174.900 0.151 0.000 1.011 113 G CA 0.458 45.567 45.100 0.014 0.000 0.762 113 G HN 1.111 nan 8.290 nan 0.000 0.511 114 W N -2.777 118.477 121.300 -0.077 0.000 4.141 114 W HA -0.225 4.434 4.660 -0.001 0.000 0.336 114 W C 1.121 177.553 176.519 -0.145 0.000 1.258 114 W CA 0.387 57.652 57.345 -0.133 0.000 0.747 114 W CB -1.971 27.317 29.460 -0.287 0.000 2.338 114 W HN 1.498 nan 8.180 nan 0.000 1.410 115 A N 0.927 123.746 122.820 -0.002 0.000 2.540 115 A HA 0.373 4.692 4.320 -0.001 0.000 0.239 115 A C 0.586 178.181 177.584 0.017 0.000 1.061 115 A CA 0.504 52.546 52.037 0.008 0.000 0.758 115 A CB 0.233 19.237 19.000 0.006 0.000 0.991 115 A HN 0.220 nan 8.150 nan 0.000 0.502 116 M N 2.915 122.534 119.600 0.032 0.000 2.111 116 M HA 0.151 4.630 4.480 -0.001 0.000 0.351 116 M C 0.012 176.385 176.300 0.121 0.000 1.214 116 M CA -0.227 55.050 55.300 -0.038 0.000 1.120 116 M CB 0.736 33.092 32.600 -0.407 0.000 1.443 116 M HN 0.863 nan 8.290 nan 0.000 0.429 117 D N 1.104 121.556 120.400 0.086 0.000 2.323 117 D HA -0.080 4.560 4.640 -0.001 0.000 0.209 117 D C -0.233 176.207 176.300 0.233 0.000 0.973 117 D CA 0.840 54.920 54.000 0.133 0.000 0.874 117 D CB 0.224 41.055 40.800 0.052 0.000 0.930 117 D HN 0.464 nan 8.370 nan 0.000 0.521 118 Y N -0.655 119.685 120.300 0.067 0.000 2.479 118 Y HA 0.440 4.989 4.550 -0.001 0.000 0.338 118 Y C -2.070 173.901 175.900 0.118 0.000 1.055 118 Y CA -1.474 56.702 58.100 0.127 0.000 1.023 118 Y CB 1.248 39.713 38.460 0.009 0.000 1.287 118 Y HN -0.206 nan 8.280 nan 0.000 0.447 119 W N 4.297 125.178 121.300 -0.698 0.000 2.739 119 W HA 0.682 5.341 4.660 -0.001 0.000 0.331 119 W C 0.271 176.503 176.519 -0.479 0.000 1.049 119 W CA -1.192 55.908 57.345 -0.410 0.000 1.234 119 W CB 1.735 30.973 29.460 -0.371 0.000 1.404 119 W HN 0.858 nan 8.180 nan 0.000 0.477 120 G N 1.494 110.364 108.800 0.117 0.000 2.667 120 G HA2 0.088 4.048 3.960 -0.001 0.000 0.250 120 G HA3 0.088 4.048 3.960 -0.001 0.000 0.250 120 G C 0.442 175.519 174.900 0.295 0.000 1.212 120 G CA -0.286 44.937 45.100 0.204 0.000 0.874 120 G HN 0.466 nan 8.290 nan 0.000 0.561 121 Q N -0.176 119.784 119.800 0.267 0.000 2.444 121 Q HA 0.203 4.543 4.340 -0.001 0.000 0.206 121 Q C 1.275 177.494 176.000 0.365 0.000 0.948 121 Q CA 0.806 56.786 55.803 0.296 0.000 0.946 121 Q CB 0.137 28.981 28.738 0.177 0.000 1.027 121 Q HN 1.168 nan 8.270 nan 0.000 0.513 122 G N 0.429 109.416 108.800 0.311 0.000 2.690 122 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 122 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 122 G C -0.832 174.099 174.900 0.051 0.000 1.277 122 G CA -0.222 44.890 45.100 0.021 0.000 0.799 122 G HN 0.089 nan 8.290 nan 0.000 0.613 123 T N 0.250 114.837 114.554 0.056 0.000 2.928 123 T HA 0.533 4.882 4.350 -0.001 0.000 0.296 123 T C -0.264 174.477 174.700 0.069 0.000 1.000 123 T CA -0.409 61.732 62.100 0.069 0.000 0.989 123 T CB 1.094 70.018 68.868 0.094 0.000 1.005 123 T HN 1.565 nan 8.240 nan 0.000 0.442 124 L N 6.830 128.074 121.223 0.035 0.000 2.418 124 L HA 0.538 4.878 4.340 -0.001 0.000 0.274 124 L C -0.753 176.147 176.870 0.050 0.000 1.135 124 L CA 0.288 55.157 54.840 0.048 0.000 0.870 124 L CB 0.430 42.494 42.059 0.008 0.000 1.154 124 L HN 0.450 nan 8.230 nan 0.000 0.462 125 V N 5.008 124.988 119.914 0.110 0.000 2.347 125 V HA 0.425 4.545 4.120 -0.001 0.000 0.280 125 V C 0.118 176.266 176.094 0.090 0.000 1.021 125 V CA -0.454 61.873 62.300 0.045 0.000 0.847 125 V CB 1.419 33.198 31.823 -0.074 0.000 0.990 125 V HN 0.867 nan 8.190 nan 0.000 0.444 126 T N 4.687 119.273 114.554 0.053 0.000 2.758 126 T HA 0.476 4.826 4.350 -0.001 0.000 0.285 126 T C -0.222 174.541 174.700 0.106 0.000 0.981 126 T CA -0.388 61.761 62.100 0.082 0.000 0.965 126 T CB 1.533 70.422 68.868 0.035 0.000 0.927 126 T HN 0.293 nan 8.240 nan 0.000 0.448 127 V N 3.456 123.450 119.914 0.133 0.000 2.318 127 V HA 0.676 4.796 4.120 -0.001 0.000 0.271 127 V C 0.141 176.332 176.094 0.161 0.000 1.030 127 V CA -0.301 62.074 62.300 0.125 0.000 0.844 127 V CB 0.771 32.660 31.823 0.111 0.000 1.015 127 V HN 0.935 nan 8.190 nan 0.000 0.460 128 S N 2.570 118.376 115.700 0.177 0.000 2.537 128 S HA 0.367 4.836 4.470 -0.001 0.000 0.271 128 S C 0.751 175.416 174.600 0.107 0.000 1.148 128 S CA 0.127 58.434 58.200 0.179 0.000 0.868 128 S CB 2.186 65.617 63.200 0.385 0.000 1.115 128 S HN 0.871 nan 8.310 nan 0.000 0.461 129 S N 2.332 118.049 115.700 0.028 0.000 2.558 129 S HA 0.390 4.860 4.470 -0.001 0.000 0.217 129 S C 0.854 175.419 174.600 -0.057 0.000 0.975 129 S CA 0.278 58.475 58.200 -0.004 0.000 0.912 129 S CB -0.252 62.936 63.200 -0.019 0.000 0.776 129 S HN 1.125 nan 8.310 nan 0.000 0.526 130 A N 1.752 124.471 122.820 -0.168 0.000 2.498 130 A HA 0.535 4.855 4.320 -0.001 0.000 0.239 130 A C 0.572 178.098 177.584 -0.096 0.000 1.068 130 A CA -0.257 51.578 52.037 -0.337 0.000 0.766 130 A CB 0.062 18.437 19.000 -1.043 0.000 1.003 130 A HN 0.394 nan 8.150 nan 0.000 0.497 131 S N 0.396 116.069 115.700 -0.045 0.000 2.603 131 S HA 0.415 4.885 4.470 -0.001 0.000 0.268 131 S C 0.874 175.603 174.600 0.215 0.000 1.317 131 S CA 0.134 58.381 58.200 0.079 0.000 1.012 131 S CB 0.612 63.840 63.200 0.046 0.000 0.926 131 S HN 1.052 nan 8.310 nan 0.000 0.539 132 T N 0.726 115.424 114.554 0.239 0.000 2.902 132 T HA 0.239 4.589 4.350 -0.001 0.000 0.301 132 T C -0.409 174.447 174.700 0.260 0.000 1.012 132 T CA -0.238 62.042 62.100 0.301 0.000 1.151 132 T CB -0.001 68.995 68.868 0.213 0.000 0.946 132 T HN 0.545 nan 8.240 nan 0.000 0.542 133 K N 2.289 122.884 120.400 0.325 0.000 2.565 133 K HA 0.528 4.848 4.320 -0.001 0.000 0.249 133 K C 0.228 176.932 176.600 0.173 0.000 0.958 133 K CA -0.773 55.643 56.287 0.216 0.000 0.806 133 K CB 1.573 34.172 32.500 0.165 0.000 1.194 133 K HN 0.914 nan 8.250 nan 0.000 0.434 134 G N 3.829 112.703 108.800 0.124 0.000 2.539 134 G HA2 0.347 4.306 3.960 -0.001 0.000 0.258 134 G HA3 0.347 4.306 3.960 -0.001 0.000 0.258 134 G C -2.430 172.446 174.900 -0.040 0.000 1.202 134 G CA -1.024 44.079 45.100 0.004 0.000 0.851 134 G HN 0.420 nan 8.290 nan 0.000 0.556 135 P HA 0.235 nan 4.420 nan 0.000 0.276 135 P C -0.344 176.902 177.300 -0.089 0.000 1.244 135 P CA -0.379 62.700 63.100 -0.036 0.000 0.801 135 P CB 1.374 33.018 31.700 -0.092 0.000 1.006 136 S N 0.259 115.894 115.700 -0.109 0.000 2.525 136 S HA 0.363 4.832 4.470 -0.001 0.000 0.278 136 S C -0.036 174.212 174.600 -0.588 0.000 1.234 136 S CA -0.552 57.432 58.200 -0.360 0.000 1.058 136 S CB 0.564 63.566 63.200 -0.330 0.000 0.983 136 S HN 0.201 nan 8.310 nan 0.000 0.495 137 V N 4.496 123.987 119.914 -0.705 0.000 2.409 137 V HA 0.548 4.668 4.120 -0.001 0.000 0.291 137 V C -1.059 174.661 176.094 -0.624 0.000 1.020 137 V CA -0.539 61.462 62.300 -0.497 0.000 0.848 137 V CB 0.565 32.229 31.823 -0.265 0.000 0.990 137 V HN 0.726 nan 8.190 nan 0.000 0.430 138 F N 5.629 125.600 119.950 0.035 0.000 2.546 138 F HA 0.665 5.191 4.527 -0.001 0.000 0.320 138 F C -2.292 173.547 175.800 0.065 0.000 1.076 138 F CA -2.887 55.141 58.000 0.046 0.000 0.928 138 F CB 2.099 41.129 39.000 0.049 0.000 1.189 138 F HN 0.269 nan 8.300 nan 0.000 0.465 139 P HA 0.238 nan 4.420 nan 0.000 0.281 139 P C -0.894 176.522 177.300 0.193 0.000 1.252 139 P CA -0.135 63.088 63.100 0.205 0.000 0.778 139 P CB 1.084 32.885 31.700 0.169 0.000 0.895 140 L N 2.817 124.160 121.223 0.199 0.000 2.328 140 L HA 0.395 4.734 4.340 -0.001 0.000 0.280 140 L C 1.036 177.981 176.870 0.125 0.000 1.111 140 L CA -0.747 54.184 54.840 0.153 0.000 0.909 140 L CB 0.260 42.416 42.059 0.162 0.000 1.277 140 L HN 0.377 nan 8.230 nan 0.000 0.433 141 A N 5.718 128.599 122.820 0.101 0.000 2.462 141 A HA 0.532 4.851 4.320 -0.001 0.000 0.243 141 A C -1.807 175.807 177.584 0.050 0.000 1.076 141 A CA -0.913 51.173 52.037 0.082 0.000 0.773 141 A CB -0.281 18.763 19.000 0.073 0.000 1.010 141 A HN 0.448 nan 8.150 nan 0.000 0.493 150 G N -0.618 108.181 108.800 -0.001 0.000 2.677 150 G HA2 0.670 4.629 3.960 -0.001 0.000 0.283 150 G HA3 0.670 4.629 3.960 -0.001 0.000 0.283 150 G C -1.296 173.597 174.900 -0.012 0.000 1.221 150 G CA -0.167 44.929 45.100 -0.006 0.000 0.851 150 G HN 0.452 nan 8.290 nan 0.000 0.504 151 T N 0.576 115.119 114.554 -0.019 0.000 2.812 151 T HA 0.717 5.067 4.350 -0.001 0.000 0.282 151 T C -0.098 174.578 174.700 -0.041 0.000 0.990 151 T CA 0.203 62.283 62.100 -0.033 0.000 0.960 151 T CB 1.405 70.252 68.868 -0.034 0.000 0.948 151 T HN 1.032 nan 8.240 nan 0.000 0.438 152 A N 2.250 125.033 122.820 -0.063 0.000 2.320 152 A HA 0.935 5.254 4.320 -0.001 0.000 0.334 152 A C -0.206 177.310 177.584 -0.113 0.000 1.147 152 A CA -0.846 51.148 52.037 -0.072 0.000 0.820 152 A CB 0.919 19.877 19.000 -0.070 0.000 1.218 152 A HN 1.023 nan 8.150 nan 0.000 0.482 153 A N 0.853 123.618 122.820 -0.092 0.000 2.330 153 A HA 0.783 5.102 4.320 -0.001 0.000 0.327 153 A C -0.562 176.954 177.584 -0.114 0.000 1.155 153 A CA -0.410 51.561 52.037 -0.110 0.000 0.803 153 A CB 0.444 19.417 19.000 -0.045 0.000 1.208 153 A HN 1.910 nan 8.150 nan 0.000 0.477 154 L N -0.475 120.639 121.223 -0.181 0.000 2.502 154 L HA 1.092 5.432 4.340 -0.001 0.000 0.253 154 L C -0.000 176.816 176.870 -0.090 0.000 1.070 154 L CA -0.115 54.658 54.840 -0.113 0.000 0.871 154 L CB 1.416 43.394 42.059 -0.136 0.000 1.487 154 L HN 1.353 nan 8.230 nan 0.000 0.408 155 G N -1.479 107.415 108.800 0.156 0.000 2.428 155 G HA2 0.540 4.500 3.960 -0.001 0.000 0.304 155 G HA3 0.540 4.500 3.960 -0.001 0.000 0.304 155 G C -2.087 173.127 174.900 0.524 0.000 1.303 155 G CA -0.383 44.976 45.100 0.432 0.000 0.825 155 G HN 0.799 nan 8.290 nan 0.000 0.484 156 c N -0.206 118.674 118.600 0.468 0.000 2.441 156 c HA 0.645 5.215 4.570 -0.001 0.000 0.318 156 c C -0.232 173.990 174.090 0.221 0.000 1.222 156 c CA -0.600 55.872 56.329 0.238 0.000 1.474 156 c CB 0.735 43.258 42.510 0.022 0.000 2.125 156 c HN 0.767 nan 8.230 nan 0.000 0.479 157 L N 5.207 126.566 121.223 0.226 0.000 2.295 157 L HA 0.466 4.805 4.340 -0.001 0.000 0.288 157 L C -0.295 176.696 176.870 0.202 0.000 1.079 157 L CA 0.404 55.391 54.840 0.245 0.000 0.830 157 L CB 0.528 42.768 42.059 0.302 0.000 1.200 157 L HN 0.523 nan 8.230 nan 0.000 0.438 158 V N 6.364 126.379 119.914 0.169 0.000 2.304 158 V HA 0.358 4.478 4.120 -0.001 0.000 0.262 158 V C 0.291 176.533 176.094 0.246 0.000 1.061 158 V CA -0.478 61.893 62.300 0.119 0.000 0.872 158 V CB 0.242 32.096 31.823 0.053 0.000 1.077 158 V HN 0.754 nan 8.190 nan 0.000 0.480 159 K N 2.946 123.485 120.400 0.231 0.000 2.318 159 K HA 0.452 4.771 4.320 -0.001 0.000 0.249 159 K C -0.838 175.906 176.600 0.240 0.000 0.942 159 K CA -0.603 55.846 56.287 0.270 0.000 0.808 159 K CB 1.281 33.980 32.500 0.331 0.000 1.189 159 K HN 0.545 nan 8.250 nan 0.000 0.428 160 D N 2.155 122.658 120.400 0.172 0.000 2.990 160 D HA -0.216 4.424 4.640 -0.001 0.000 0.245 160 D C -1.291 175.094 176.300 0.143 0.000 1.120 160 D CA 1.294 55.357 54.000 0.105 0.000 0.838 160 D CB -1.351 39.515 40.800 0.110 0.000 1.000 160 D HN 0.510 nan 8.370 nan 0.000 0.420 161 Y N -1.398 118.947 120.300 0.075 0.000 2.602 161 Y HA 0.829 5.379 4.550 -0.001 0.000 0.342 161 Y C -1.160 174.896 175.900 0.259 0.000 1.029 161 Y CA -1.730 56.372 58.100 0.002 0.000 1.080 161 Y CB 1.646 39.914 38.460 -0.319 0.000 1.284 161 Y HN -0.017 nan 8.280 nan 0.000 0.485 162 F N 2.759 122.853 119.950 0.239 0.000 2.690 162 F HA 0.577 5.104 4.527 -0.000 0.000 0.311 162 F C -2.897 173.161 175.800 0.431 0.000 1.111 162 F CA -1.843 56.345 58.000 0.313 0.000 1.003 162 F CB 2.255 41.341 39.000 0.142 0.000 1.283 162 F HN 0.470 nan 8.300 nan 0.000 0.442 163 P HA 0.193 nan 4.420 nan 0.000 0.312 163 P C -0.863 176.436 177.300 -0.001 0.000 1.308 163 P CA -0.160 62.495 63.100 -0.741 0.000 0.743 163 P CB 0.804 32.082 31.700 -0.705 0.000 1.364 164 E N 0.196 120.282 120.200 -0.191 0.000 2.418 164 E HA 0.164 4.514 4.350 -0.001 0.000 0.261 164 E C -1.758 174.809 176.600 -0.054 0.000 1.070 164 E CA -0.685 55.665 56.400 -0.084 0.000 0.931 164 E CB -0.417 29.113 29.700 -0.283 0.000 0.954 164 E HN 0.434 nan 8.360 nan 0.000 0.439 165 P HA 0.324 nan 4.420 nan 0.000 0.290 165 P C -0.929 176.369 177.300 -0.003 0.000 1.307 165 P CA -0.663 62.431 63.100 -0.010 0.000 0.948 165 P CB 1.523 33.199 31.700 -0.040 0.000 1.312 166 V N -2.791 117.076 119.914 -0.078 0.000 2.919 166 V HA 0.896 5.016 4.120 -0.001 0.000 0.316 166 V C -0.187 175.848 176.094 -0.098 0.000 1.077 166 V CA -0.680 61.527 62.300 -0.155 0.000 0.977 166 V CB 1.237 32.795 31.823 -0.441 0.000 1.039 166 V HN 0.804 nan 8.190 nan 0.000 0.441 167 T N 0.338 114.837 114.554 -0.091 0.000 2.856 167 T HA 0.829 5.179 4.350 -0.001 0.000 0.283 167 T C -0.716 173.932 174.700 -0.087 0.000 1.008 167 T CA -0.656 61.404 62.100 -0.066 0.000 0.997 167 T CB 1.525 70.362 68.868 -0.052 0.000 0.992 167 T HN 1.046 nan 8.240 nan 0.000 0.454 168 V N 2.897 122.770 119.914 -0.069 0.000 2.638 168 V HA 0.771 4.890 4.120 -0.001 0.000 0.306 168 V C 0.113 176.155 176.094 -0.087 0.000 1.052 168 V CA -0.790 61.442 62.300 -0.113 0.000 0.885 168 V CB 1.733 33.500 31.823 -0.093 0.000 0.999 168 V HN 1.300 nan 8.190 nan 0.000 0.424 169 S N 2.324 117.929 115.700 -0.158 0.000 2.709 169 S HA 0.849 5.319 4.470 -0.001 0.000 0.302 169 S C -1.694 172.763 174.600 -0.237 0.000 1.127 169 S CA -0.795 57.361 58.200 -0.073 0.000 0.905 169 S CB 1.999 65.186 63.200 -0.021 0.000 1.151 169 S HN 0.544 nan 8.310 nan 0.000 0.510 170 W N 0.566 121.874 121.300 0.014 0.000 2.785 170 W HA 0.525 5.185 4.660 -0.001 0.000 0.333 170 W C -0.335 176.209 176.519 0.042 0.000 1.062 170 W CA -0.308 57.060 57.345 0.039 0.000 1.233 170 W CB 1.005 30.495 29.460 0.050 0.000 1.413 170 W HN 0.814 nan 8.180 nan 0.000 0.489 171 N N 1.851 120.704 118.700 0.255 0.000 2.714 171 N HA -0.241 4.498 4.740 -0.001 0.000 0.252 171 N C 0.144 175.702 175.510 0.080 0.000 1.014 171 N CA 1.734 54.872 53.050 0.147 0.000 0.735 171 N CB -1.668 36.915 38.487 0.159 0.000 0.924 171 N HN 0.537 nan 8.380 nan 0.000 0.540 172 S N -2.745 112.980 115.700 0.043 0.000 3.641 172 S HA -0.137 4.333 4.470 -0.001 0.000 0.346 172 S C 1.353 175.972 174.600 0.031 0.000 1.074 172 S CA 1.801 60.011 58.200 0.017 0.000 1.026 172 S CB -1.554 61.651 63.200 0.007 0.000 0.908 172 S HN 1.612 nan 8.310 nan 0.000 0.479 173 G N -0.670 108.164 108.800 0.058 0.000 2.175 173 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.244 173 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.244 173 G C 0.884 175.822 174.900 0.063 0.000 0.982 173 G CA 0.932 46.067 45.100 0.058 0.000 0.641 173 G HN 1.632 nan 8.290 nan 0.000 0.527 174 A N -0.727 122.135 122.820 0.070 0.000 1.897 174 A HA 0.519 4.838 4.320 -0.001 0.000 0.215 174 A C 1.318 178.948 177.584 0.076 0.000 1.181 174 A CA 1.702 53.775 52.037 0.061 0.000 0.620 174 A CB -0.021 19.009 19.000 0.052 0.000 0.821 174 A HN 1.267 nan 8.150 nan 0.000 0.443 175 L N 1.445 122.742 121.223 0.124 0.000 2.259 175 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 175 L C 0.992 177.927 176.870 0.109 0.000 1.051 175 L CA 0.985 55.901 54.840 0.128 0.000 0.824 175 L CB 0.933 43.119 42.059 0.212 0.000 1.206 175 L HN 0.362 nan 8.230 nan 0.000 0.429 176 T N -1.029 113.549 114.554 0.040 0.000 2.989 176 T HA 0.159 4.508 4.350 -0.001 0.000 0.250 176 T C 0.819 175.486 174.700 -0.055 0.000 0.981 176 T CA 0.348 62.456 62.100 0.013 0.000 0.980 176 T CB -0.098 68.781 68.868 0.017 0.000 1.133 176 T HN 0.448 nan 8.240 nan 0.000 0.489 177 S N 0.794 116.457 115.700 -0.062 0.000 2.505 177 S HA 0.470 4.939 4.470 -0.001 0.000 0.276 177 S C 1.539 176.041 174.600 -0.164 0.000 1.274 177 S CA 0.601 58.744 58.200 -0.095 0.000 1.053 177 S CB -0.284 62.880 63.200 -0.060 0.000 0.919 177 S HN 1.391 nan 8.310 nan 0.000 0.490 178 G N 3.005 111.666 108.800 -0.231 0.000 2.179 178 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 178 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 178 G C 0.080 174.684 174.900 -0.494 0.000 0.977 178 G CA 0.110 45.011 45.100 -0.331 0.000 0.641 178 G HN 0.988 nan 8.290 nan 0.000 0.533 179 V N 2.494 122.147 119.914 -0.434 0.000 2.530 179 V HA 0.483 4.602 4.120 -0.001 0.000 0.282 179 V C 0.147 175.958 176.094 -0.472 0.000 1.048 179 V CA -0.411 61.660 62.300 -0.381 0.000 0.997 179 V CB 1.245 32.980 31.823 -0.147 0.000 0.987 179 V HN 0.344 nan 8.190 nan 0.000 0.477 180 H N 2.396 121.362 119.070 -0.173 0.000 2.860 180 H HA 0.357 4.912 4.556 -0.001 0.000 0.312 180 H C -0.278 174.839 175.328 -0.351 0.000 0.995 180 H CA -0.467 55.392 56.048 -0.316 0.000 1.311 180 H CB 1.640 31.123 29.762 -0.465 0.000 1.478 180 H HN 0.535 nan 8.280 nan 0.000 0.508 181 T N 5.148 119.639 114.554 -0.105 0.000 2.753 181 T HA 0.245 4.594 4.350 -0.001 0.000 0.297 181 T C 0.444 175.098 174.700 -0.075 0.000 0.981 181 T CA -0.457 61.633 62.100 -0.018 0.000 0.956 181 T CB -0.157 68.758 68.868 0.077 0.000 0.936 181 T HN 0.153 nan 8.240 nan 0.000 0.463 182 F N 4.053 124.079 119.950 0.128 0.000 2.459 182 F HA 0.327 4.854 4.527 -0.001 0.000 0.346 182 F C -1.566 174.289 175.800 0.091 0.000 1.128 182 F CA -2.210 55.848 58.000 0.097 0.000 1.268 182 F CB -0.097 38.959 39.000 0.092 0.000 1.161 182 F HN 0.338 nan 8.300 nan 0.000 0.583 183 P HA 0.126 nan 4.420 nan 0.000 0.265 183 P C -0.857 176.562 177.300 0.198 0.000 1.193 183 P CA -0.265 62.945 63.100 0.184 0.000 0.765 183 P CB 0.337 32.125 31.700 0.147 0.000 0.823 184 A N 3.240 126.161 122.820 0.168 0.000 2.531 184 A HA 0.356 4.676 4.320 -0.001 0.000 0.236 184 A C 0.286 178.005 177.584 0.225 0.000 1.062 184 A CA 0.051 52.207 52.037 0.199 0.000 0.760 184 A CB -0.372 18.687 19.000 0.098 0.000 0.995 184 A HN 0.486 nan 8.150 nan 0.000 0.501 185 V N 1.382 121.450 119.914 0.258 0.000 2.540 185 V HA 0.627 4.747 4.120 -0.001 0.000 0.302 185 V C -0.281 175.925 176.094 0.187 0.000 1.035 185 V CA -1.164 61.266 62.300 0.217 0.000 0.873 185 V CB 1.288 33.176 31.823 0.109 0.000 0.992 185 V HN 0.808 nan 8.190 nan 0.000 0.428 186 L N 4.478 125.749 121.223 0.080 0.000 2.477 186 L HA 0.328 4.668 4.340 -0.001 0.000 0.272 186 L C 0.637 177.429 176.870 -0.130 0.000 1.157 186 L CA 0.933 55.625 54.840 -0.247 0.000 0.889 186 L CB 0.302 42.198 42.059 -0.271 0.000 1.158 186 L HN 0.891 nan 8.230 nan 0.000 0.473 187 Q N 1.830 121.542 119.800 -0.146 0.000 2.396 187 Q HA 0.152 4.492 4.340 -0.001 0.000 0.221 187 Q C 1.444 177.388 176.000 -0.093 0.000 1.025 187 Q CA 0.398 56.150 55.803 -0.085 0.000 0.946 187 Q CB 0.743 29.443 28.738 -0.062 0.000 1.224 187 Q HN 0.823 nan 8.270 nan 0.000 0.539 188 S N -0.374 115.288 115.700 -0.063 0.000 2.402 188 S HA -0.233 4.237 4.470 -0.001 0.000 0.233 188 S C 1.809 176.364 174.600 -0.074 0.000 1.030 188 S CA 1.606 59.770 58.200 -0.060 0.000 1.003 188 S CB -0.584 62.590 63.200 -0.042 0.000 0.813 188 S HN 0.696 nan 8.310 nan 0.000 0.477 189 S N 0.880 116.533 115.700 -0.078 0.000 2.507 189 S HA 0.277 4.747 4.470 -0.001 0.000 0.235 189 S C 1.763 176.284 174.600 -0.132 0.000 0.988 189 S CA 0.804 58.952 58.200 -0.088 0.000 0.944 189 S CB -1.105 62.054 63.200 -0.069 0.000 0.762 189 S HN 1.659 nan 8.310 nan 0.000 0.526 190 G N 0.366 109.068 108.800 -0.163 0.000 2.159 190 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.256 190 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.256 190 G C -0.119 174.616 174.900 -0.276 0.000 0.977 190 G CA 0.328 45.288 45.100 -0.233 0.000 0.652 190 G HN 0.556 nan 8.290 nan 0.000 0.531 191 L N 0.013 121.109 121.223 -0.212 0.000 2.322 191 L HA 0.639 4.979 4.340 -0.001 0.000 0.279 191 L C 0.610 177.313 176.870 -0.279 0.000 1.036 191 L CA -1.501 53.244 54.840 -0.159 0.000 0.807 191 L CB 0.906 42.925 42.059 -0.066 0.000 1.226 191 L HN 0.070 nan 8.230 nan 0.000 0.433 192 Y N 0.877 121.012 120.300 -0.274 0.000 2.314 192 Y HA 0.350 4.900 4.550 -0.001 0.000 0.334 192 Y C 0.674 176.330 175.900 -0.406 0.000 1.266 192 Y CA 0.271 58.093 58.100 -0.464 0.000 1.391 192 Y CB 1.435 39.365 38.460 -0.883 0.000 1.306 192 Y HN 0.480 nan 8.280 nan 0.000 0.558 193 S N 2.261 117.996 115.700 0.058 0.000 2.533 193 S HA 0.774 5.243 4.470 -0.001 0.000 0.271 193 S C -1.703 173.047 174.600 0.250 0.000 1.143 193 S CA -0.714 57.596 58.200 0.184 0.000 0.891 193 S CB 0.451 63.728 63.200 0.128 0.000 1.105 193 S HN 0.604 nan 8.310 nan 0.000 0.468 194 L N 1.117 122.526 121.223 0.310 0.000 2.403 194 L HA 0.959 5.299 4.340 -0.001 0.000 0.253 194 L C -0.645 176.379 176.870 0.257 0.000 1.045 194 L CA -0.556 54.448 54.840 0.273 0.000 0.845 194 L CB 1.589 43.827 42.059 0.299 0.000 1.447 194 L HN 0.429 nan 8.230 nan 0.000 0.411 195 S N -0.060 115.823 115.700 0.304 0.000 2.536 195 S HA 0.738 5.208 4.470 -0.001 0.000 0.298 195 S C -0.914 173.941 174.600 0.425 0.000 1.083 195 S CA -0.565 57.837 58.200 0.337 0.000 0.995 195 S CB 1.682 65.066 63.200 0.306 0.000 1.058 195 S HN 0.800 nan 8.310 nan 0.000 0.488 196 S N 2.056 117.973 115.700 0.362 0.000 2.449 196 S HA 0.725 5.195 4.470 -0.001 0.000 0.310 196 S C -0.525 174.352 174.600 0.462 0.000 1.096 196 S CA -0.619 57.819 58.200 0.396 0.000 1.095 196 S CB 0.353 63.807 63.200 0.424 0.000 1.007 196 S HN 0.680 nan 8.310 nan 0.000 0.474 197 V N 2.703 122.783 119.914 0.276 0.000 2.960 197 V HA 0.981 5.100 4.120 -0.001 0.000 0.315 197 V C -0.693 175.263 176.094 -0.230 0.000 1.087 197 V CA -0.688 61.667 62.300 0.092 0.000 0.982 197 V CB 1.598 33.526 31.823 0.176 0.000 1.039 197 V HN 0.649 nan 8.190 nan 0.000 0.437 198 V N 2.764 122.402 119.914 -0.460 0.000 2.777 198 V HA 0.739 4.859 4.120 -0.001 0.000 0.306 198 V C -0.049 175.782 176.094 -0.438 0.000 1.112 198 V CA 0.468 62.409 62.300 -0.597 0.000 0.917 198 V CB 2.648 33.833 31.823 -1.064 0.000 1.018 198 V HN 1.411 nan 8.190 nan 0.000 0.426 199 T N 3.965 118.327 114.554 -0.320 0.000 2.799 199 T HA 0.811 5.161 4.350 -0.001 0.000 0.286 199 T C -0.372 174.178 174.700 -0.249 0.000 0.973 199 T CA -0.240 61.718 62.100 -0.238 0.000 1.035 199 T CB 1.371 70.159 68.868 -0.133 0.000 0.932 199 T HN 1.457 nan 8.240 nan 0.000 0.469 200 V N -0.923 118.848 119.914 -0.238 0.000 3.181 200 V HA 0.821 4.941 4.120 -0.001 0.000 0.308 200 V C -3.083 172.953 176.094 -0.097 0.000 1.214 200 V CA -3.224 58.961 62.300 -0.192 0.000 1.053 200 V CB 1.568 33.176 31.823 -0.358 0.000 1.069 200 V HN 0.673 nan 8.190 nan 0.000 0.441 201 P HA 0.113 nan 4.420 nan 0.000 0.265 201 P C 0.849 178.152 177.300 0.005 0.000 1.193 201 P CA 0.571 63.669 63.100 -0.002 0.000 0.765 201 P CB 1.130 32.845 31.700 0.026 0.000 0.823 202 S N 2.420 118.119 115.700 -0.002 0.000 2.399 202 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 202 S C 1.610 176.226 174.600 0.027 0.000 1.022 202 S CA 1.759 59.963 58.200 0.006 0.000 0.983 202 S CB -0.515 62.685 63.200 -0.000 0.000 0.803 202 S HN 0.571 nan 8.310 nan 0.000 0.480 203 S N 0.847 116.564 115.700 0.028 0.000 2.527 203 S HA 0.017 4.486 4.470 -0.001 0.000 0.222 203 S C 1.817 176.445 174.600 0.047 0.000 0.985 203 S CA 0.742 58.962 58.200 0.032 0.000 0.921 203 S CB -0.263 62.950 63.200 0.022 0.000 0.772 203 S HN 0.649 nan 8.310 nan 0.000 0.529 204 S N 1.627 117.370 115.700 0.071 0.000 2.522 204 S HA 0.189 4.658 4.470 -0.001 0.000 0.227 204 S C 1.608 176.290 174.600 0.138 0.000 0.986 204 S CA 0.024 58.285 58.200 0.101 0.000 0.929 204 S CB -0.681 62.613 63.200 0.156 0.000 0.769 204 S HN 0.478 nan 8.310 nan 0.000 0.529 205 L N 1.109 122.416 121.223 0.140 0.000 2.093 205 L HA 0.092 4.432 4.340 -0.001 0.000 0.208 205 L C 2.866 179.799 176.870 0.105 0.000 1.085 205 L CA 1.158 56.098 54.840 0.166 0.000 0.755 205 L CB -0.944 41.181 42.059 0.110 0.000 0.904 205 L HN 0.543 nan 8.230 nan 0.000 0.435 206 G N -1.328 107.511 108.800 0.065 0.000 2.559 206 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 206 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 206 G C 1.467 176.383 174.900 0.026 0.000 1.126 206 G CA 1.335 46.460 45.100 0.043 0.000 0.778 206 G HN 0.479 nan 8.290 nan 0.000 0.543 207 T N -3.763 110.802 114.554 0.018 0.000 3.048 207 T HA 0.247 4.597 4.350 -0.001 0.000 0.254 207 T C 0.722 175.393 174.700 -0.049 0.000 0.942 207 T CA -0.003 62.092 62.100 -0.008 0.000 0.931 207 T CB 0.217 69.083 68.868 -0.004 0.000 1.220 207 T HN 0.184 nan 8.240 nan 0.000 0.503 208 Q N 2.180 121.930 119.800 -0.083 0.000 2.241 208 Q HA 0.546 4.886 4.340 -0.001 0.000 0.254 208 Q C -1.096 174.672 176.000 -0.386 0.000 0.917 208 Q CA -0.060 55.596 55.803 -0.245 0.000 0.919 208 Q CB 1.411 29.965 28.738 -0.306 0.000 1.237 208 Q HN 0.208 nan 8.270 nan 0.000 0.434 209 T N 4.662 118.983 114.554 -0.388 0.000 2.771 209 T HA 0.365 4.714 4.350 -0.001 0.000 0.291 209 T C -1.195 173.251 174.700 -0.425 0.000 0.954 209 T CA -0.018 61.919 62.100 -0.273 0.000 1.045 209 T CB 0.086 68.888 68.868 -0.110 0.000 0.917 209 T HN 0.388 nan 8.240 nan 0.000 0.484 210 Y N 2.875 123.252 120.300 0.128 0.000 2.328 210 Y HA 0.637 5.186 4.550 -0.001 0.000 0.336 210 Y C 0.111 176.182 175.900 0.284 0.000 0.960 210 Y CA -1.274 56.969 58.100 0.238 0.000 1.134 210 Y CB 0.955 39.545 38.460 0.217 0.000 1.166 210 Y HN 0.471 nan 8.280 nan 0.000 0.464 211 I N 3.715 124.534 120.570 0.415 0.000 2.571 211 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 211 I C -0.784 175.251 176.117 -0.137 0.000 1.115 211 I CA -0.829 60.546 61.300 0.124 0.000 1.045 211 I CB 1.479 39.503 38.000 0.041 0.000 1.238 211 I HN 0.671 nan 8.210 nan 0.000 0.424 212 c N 2.891 121.137 118.600 -0.590 0.000 2.388 212 c HA 0.644 5.214 4.570 -0.001 0.000 0.362 212 c C -0.172 173.617 174.090 -0.503 0.000 1.266 212 c CA -0.674 55.023 56.329 -1.053 0.000 2.028 212 c CB -0.274 41.397 42.510 -1.397 0.000 2.440 212 c HN 0.832 nan 8.230 nan 0.000 0.547 213 N N 2.018 120.461 118.700 -0.428 0.000 2.518 213 N HA 0.537 5.276 4.740 -0.001 0.000 0.254 213 N C -1.103 174.275 175.510 -0.219 0.000 0.979 213 N CA -0.488 52.418 53.050 -0.240 0.000 0.930 213 N CB 1.694 40.088 38.487 -0.155 0.000 1.152 213 N HN 0.628 nan 8.380 nan 0.000 0.505 214 V N 1.873 121.673 119.914 -0.191 0.000 2.394 214 V HA 0.412 4.531 4.120 -0.001 0.000 0.282 214 V C -0.238 175.786 176.094 -0.117 0.000 1.031 214 V CA -0.704 61.496 62.300 -0.166 0.000 0.881 214 V CB 1.223 32.939 31.823 -0.179 0.000 0.982 214 V HN 0.643 nan 8.190 nan 0.000 0.451 215 N N 2.300 120.940 118.700 -0.100 0.000 2.399 215 N HA 0.280 5.019 4.740 -0.001 0.000 0.280 215 N C -0.870 174.616 175.510 -0.039 0.000 1.008 215 N CA -0.433 52.578 53.050 -0.064 0.000 0.894 215 N CB 1.057 39.508 38.487 -0.061 0.000 1.273 215 N HN 0.812 nan 8.380 nan 0.000 0.486 216 H N 2.807 121.794 119.070 -0.138 0.000 2.632 216 H HA 0.100 4.656 4.556 -0.001 0.000 0.258 216 H C 0.760 176.044 175.328 -0.074 0.000 1.278 216 H CA -0.175 55.789 56.048 -0.140 0.000 1.352 216 H CB 0.818 30.487 29.762 -0.155 0.000 1.418 216 H HN 0.453 nan 8.280 nan 0.000 0.513 217 K N 3.988 124.241 120.400 -0.245 0.000 2.059 217 K HA -0.084 4.235 4.320 -0.001 0.000 0.212 217 K C -1.202 175.240 176.600 -0.265 0.000 1.050 217 K CA 1.629 57.797 56.287 -0.200 0.000 0.927 217 K CB -1.072 31.344 32.500 -0.139 0.000 0.714 217 K HN 0.542 nan 8.250 nan 0.000 0.447 218 P HA -0.143 nan 4.420 nan 0.000 0.216 218 P C 1.461 178.654 177.300 -0.179 0.000 1.154 218 P CA 2.256 65.153 63.100 -0.338 0.000 0.865 218 P CB -0.215 31.218 31.700 -0.445 0.000 0.789 219 S N -2.793 112.809 115.700 -0.163 0.000 2.577 219 S HA 0.130 4.600 4.470 -0.001 0.000 0.219 219 S C 0.769 175.407 174.600 0.063 0.000 0.962 219 S CA -0.000 58.269 58.200 0.115 0.000 0.921 219 S CB -1.249 62.185 63.200 0.390 0.000 0.789 219 S HN 0.032 nan 8.310 nan 0.000 0.497 220 N N 1.115 119.809 118.700 -0.010 0.000 2.714 220 N HA -0.152 4.588 4.740 -0.001 0.000 0.252 220 N C -1.206 174.315 175.510 0.018 0.000 1.014 220 N CA 1.156 54.202 53.050 -0.006 0.000 0.735 220 N CB -1.696 36.791 38.487 -0.001 0.000 0.924 220 N HN 0.519 nan 8.380 nan 0.000 0.540 221 T N 1.377 115.957 114.554 0.044 0.000 2.772 221 T HA 0.353 4.703 4.350 -0.001 0.000 0.288 221 T C 0.013 174.717 174.700 0.007 0.000 0.994 221 T CA -0.559 61.566 62.100 0.042 0.000 0.951 221 T CB 1.185 70.102 68.868 0.081 0.000 0.933 221 T HN 0.098 nan 8.240 nan 0.000 0.447 222 K N 2.560 122.949 120.400 -0.018 0.000 2.274 222 K HA 0.715 5.035 4.320 -0.001 0.000 0.262 222 K C -1.097 175.470 176.600 -0.054 0.000 0.961 222 K CA -0.713 55.550 56.287 -0.041 0.000 0.833 222 K CB 1.906 34.383 32.500 -0.039 0.000 1.102 222 K HN 0.298 nan 8.250 nan 0.000 0.436 223 V N 2.513 122.379 119.914 -0.079 0.000 2.789 223 V HA 0.333 4.453 4.120 -0.001 0.000 0.311 223 V C -1.013 175.014 176.094 -0.112 0.000 1.073 223 V CA -0.998 61.246 62.300 -0.093 0.000 0.921 223 V CB 2.195 33.949 31.823 -0.116 0.000 1.009 223 V HN 0.723 nan 8.190 nan 0.000 0.426 224 D N 2.993 123.334 120.400 -0.099 0.000 2.502 224 D HA 0.517 5.157 4.640 -0.001 0.000 0.249 224 D C -0.660 175.584 176.300 -0.093 0.000 1.092 224 D CA -0.567 53.368 54.000 -0.108 0.000 0.839 224 D CB 2.616 43.369 40.800 -0.078 0.000 1.264 224 D HN 0.433 nan 8.370 nan 0.000 0.511 225 K N 0.582 120.915 120.400 -0.112 0.000 2.413 225 K HA 0.215 4.535 4.320 -0.001 0.000 0.257 225 K C -0.778 175.809 176.600 -0.022 0.000 0.946 225 K CA -0.773 55.475 56.287 -0.064 0.000 0.823 225 K CB 1.306 33.761 32.500 -0.075 0.000 1.109 225 K HN 0.009 nan 8.250 nan 0.000 0.427 226 K N 3.567 123.982 120.400 0.025 0.000 2.379 226 K HA 0.236 4.555 4.320 -0.001 0.000 0.284 226 K C -0.912 175.763 176.600 0.126 0.000 1.044 226 K CA -0.407 55.929 56.287 0.082 0.000 0.974 226 K CB 0.382 32.921 32.500 0.065 0.000 0.962 226 K HN 0.448 nan 8.250 nan 0.000 0.474 227 V N 6.043 126.085 119.914 0.214 0.000 2.318 227 V HA 0.336 4.456 4.120 -0.001 0.000 0.271 227 V C 0.213 176.437 176.094 0.216 0.000 1.030 227 V CA -0.447 61.993 62.300 0.234 0.000 0.844 227 V CB 0.689 32.718 31.823 0.345 0.000 1.015 227 V HN 0.895 nan 8.190 nan 0.000 0.460 228 E N 5.981 126.272 120.200 0.153 0.000 2.221 228 E HA 0.529 4.879 4.350 -0.001 0.000 0.268 228 E C -2.327 174.336 176.600 0.105 0.000 0.933 228 E CA -1.780 54.697 56.400 0.128 0.000 0.809 228 E CB 1.781 31.538 29.700 0.095 0.000 1.190 228 E HN 0.440 nan 8.360 nan 0.000 0.406 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.140 63.100 0.067 0.000 0.800 229 P CB 0.000 31.736 31.700 0.060 0.000 0.726