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_K DATA FIRST_RESID 4 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNLS SSYMHWVRQA PGKGLEWVAS DATA SEQUENCE ISSSYGSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARTV DATA SEQUENCE RGSKKPYFSG WAMDYWGQGT LVTVSSASTK GPSVFPLAPX XXXXXXXTAA 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 0.000 176.573 176.600 -0.045 0.000 1.382 4 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 5 V N 4.471 124.311 119.914 -0.122 0.000 2.485 5 V HA 0.123 4.243 4.120 -0.001 0.000 0.287 5 V C 0.105 175.993 176.094 -0.344 0.000 1.022 5 V CA 0.592 62.761 62.300 -0.219 0.000 1.067 5 V CB 0.786 32.353 31.823 -0.427 0.000 0.967 5 V HN 0.582 nan 8.190 nan 0.000 0.479 6 Q N 4.891 124.643 119.800 -0.080 0.000 2.389 6 Q HA 0.693 5.033 4.340 -0.001 0.000 0.277 6 Q C -1.394 174.763 176.000 0.261 0.000 1.082 6 Q CA -0.814 55.047 55.803 0.097 0.000 0.810 6 Q CB 3.101 31.904 28.738 0.108 0.000 1.374 6 Q HN 0.588 nan 8.270 nan 0.000 0.422 7 L N 1.944 123.417 121.223 0.416 0.000 2.377 7 L HA 0.531 4.870 4.340 -0.001 0.000 0.270 7 L C -1.079 175.916 176.870 0.208 0.000 0.991 7 L CA -0.846 54.174 54.840 0.300 0.000 0.851 7 L CB 1.789 44.053 42.059 0.342 0.000 1.218 7 L HN 0.305 nan 8.230 nan 0.000 0.420 8 V N 3.157 123.152 119.914 0.135 0.000 2.347 8 V HA 0.310 4.429 4.120 -0.001 0.000 0.280 8 V C -0.013 176.150 176.094 0.114 0.000 1.021 8 V CA -0.545 61.827 62.300 0.119 0.000 0.847 8 V CB 1.802 33.679 31.823 0.091 0.000 0.990 8 V HN 0.681 nan 8.190 nan 0.000 0.444 9 E N 3.372 123.656 120.200 0.141 0.000 2.204 9 E HA 0.751 5.100 4.350 -0.001 0.000 0.276 9 E C -0.419 176.264 176.600 0.139 0.000 0.974 9 E CA -0.435 56.077 56.400 0.186 0.000 0.815 9 E CB 2.048 31.898 29.700 0.251 0.000 1.119 9 E HN 0.767 nan 8.360 nan 0.000 0.393 10 S N -0.241 115.540 115.700 0.136 0.000 2.688 10 S HA 0.717 5.186 4.470 -0.001 0.000 0.275 10 S C 0.579 175.210 174.600 0.051 0.000 1.175 10 S CA -0.378 57.869 58.200 0.078 0.000 0.818 10 S CB 1.490 64.729 63.200 0.066 0.000 1.157 10 S HN 0.873 nan 8.310 nan 0.000 0.482 11 G N -0.710 108.097 108.800 0.011 0.000 2.175 11 G HA2 0.033 3.993 3.960 -0.001 0.000 0.244 11 G HA3 0.033 3.993 3.960 -0.001 0.000 0.244 11 G C 0.642 175.493 174.900 -0.082 0.000 0.982 11 G CA 0.256 45.336 45.100 -0.033 0.000 0.641 11 G HN 1.452 nan 8.290 nan 0.000 0.527 12 G N -0.819 107.942 108.800 -0.065 0.000 2.563 12 G HA2 0.849 4.809 3.960 -0.001 0.000 0.283 12 G HA3 0.849 4.809 3.960 -0.001 0.000 0.283 12 G C 0.702 175.561 174.900 -0.069 0.000 1.309 12 G CA 0.893 45.940 45.100 -0.089 0.000 1.022 12 G HN 1.891 nan 8.290 nan 0.000 0.501 13 G N -1.992 106.770 108.800 -0.063 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 -1.431 173.449 174.900 -0.033 0.000 1.303 13 G CA -0.248 44.825 45.100 -0.045 0.000 0.970 13 G HN 1.334 nan 8.290 nan 0.000 0.490 14 L N 0.168 121.383 121.223 -0.013 0.000 2.326 14 L HA 0.858 5.198 4.340 -0.001 0.000 0.278 14 L C 0.132 177.019 176.870 0.028 0.000 1.092 14 L CA -0.477 54.378 54.840 0.024 0.000 0.810 14 L CB 1.348 43.441 42.059 0.057 0.000 1.153 14 L HN 1.294 nan 8.230 nan 0.000 0.439 15 V N 4.613 124.554 119.914 0.044 0.000 3.012 15 V HA 0.414 4.534 4.120 -0.001 0.000 0.307 15 V C -0.719 175.406 176.094 0.052 0.000 1.166 15 V CA -0.764 61.553 62.300 0.027 0.000 0.974 15 V CB 2.355 34.168 31.823 -0.016 0.000 1.040 15 V HN 0.840 nan 8.190 nan 0.000 0.428 16 Q N 4.072 123.894 119.800 0.038 0.000 2.421 16 Q HA 0.287 4.626 4.340 -0.001 0.000 0.255 16 Q C -2.394 173.628 176.000 0.036 0.000 1.013 16 Q CA -1.408 54.418 55.803 0.040 0.000 0.895 16 Q CB 0.691 29.443 28.738 0.023 0.000 1.271 16 Q HN 0.515 nan 8.270 nan 0.000 0.460 17 P HA -0.015 nan 4.420 nan 0.000 0.265 17 P C 0.545 177.860 177.300 0.026 0.000 1.193 17 P CA 0.912 64.035 63.100 0.038 0.000 0.765 17 P CB 0.350 32.070 31.700 0.034 0.000 0.823 18 G N 1.544 110.361 108.800 0.028 0.000 2.205 18 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.261 18 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.261 18 G C 0.655 175.560 174.900 0.010 0.000 0.980 18 G CA -0.020 45.092 45.100 0.019 0.000 0.632 18 G HN 0.893 nan 8.290 nan 0.000 0.533 19 G N -0.559 108.245 108.800 0.006 0.000 2.588 19 G HA2 0.573 4.533 3.960 -0.001 0.000 0.278 19 G HA3 0.573 4.533 3.960 -0.001 0.000 0.278 19 G C -0.066 174.815 174.900 -0.032 0.000 1.307 19 G CA 0.692 45.785 45.100 -0.012 0.000 1.016 19 G HN 0.888 nan 8.290 nan 0.000 0.503 20 S N -1.151 114.515 115.700 -0.057 0.000 2.526 20 S HA 0.699 5.168 4.470 -0.001 0.000 0.293 20 S C -0.767 173.756 174.600 -0.128 0.000 1.092 20 S CA -0.384 57.759 58.200 -0.095 0.000 0.980 20 S CB 1.408 64.559 63.200 -0.081 0.000 1.048 20 S HN 0.429 nan 8.310 nan 0.000 0.483 21 L N 2.031 123.135 121.223 -0.197 0.000 2.445 21 L HA 0.574 4.914 4.340 -0.001 0.000 0.262 21 L C -0.563 176.146 176.870 -0.267 0.000 0.974 21 L CA -0.607 54.101 54.840 -0.221 0.000 0.822 21 L CB 2.397 44.297 42.059 -0.265 0.000 1.339 21 L HN 0.488 nan 8.230 nan 0.000 0.409 22 R N 3.254 123.632 120.500 -0.203 0.000 2.288 22 R HA 0.599 4.939 4.340 -0.001 0.000 0.326 22 R C -1.213 174.993 176.300 -0.157 0.000 0.959 22 R CA -0.544 55.445 56.100 -0.185 0.000 0.834 22 R CB 0.889 31.123 30.300 -0.110 0.000 1.157 22 R HN 0.537 nan 8.270 nan 0.000 0.470 23 L N 2.382 123.442 121.223 -0.272 0.000 2.395 23 L HA 0.393 4.733 4.340 -0.001 0.000 0.269 23 L C 0.051 176.947 176.870 0.043 0.000 1.133 23 L CA -0.425 54.280 54.840 -0.224 0.000 0.812 23 L CB 1.714 43.397 42.059 -0.628 0.000 1.125 23 L HN 0.590 nan 8.230 nan 0.000 0.452 24 S N 0.726 116.546 115.700 0.199 0.000 2.500 24 S HA 0.376 4.845 4.470 -0.001 0.000 0.301 24 S C -0.980 173.786 174.600 0.277 0.000 1.092 24 S CA -0.518 57.808 58.200 0.210 0.000 1.030 24 S CB 1.827 65.131 63.200 0.174 0.000 1.031 24 S HN 0.698 nan 8.310 nan 0.000 0.483 25 c N 4.191 122.865 118.600 0.123 0.000 2.437 25 c HA 0.762 5.332 4.570 -0.001 0.000 0.307 25 c C 0.409 174.450 174.090 -0.082 0.000 1.093 25 c CA -0.615 55.728 56.329 0.023 0.000 1.463 25 c CB -1.600 40.803 42.510 -0.178 0.000 1.926 25 c HN 0.944 nan 8.230 nan 0.000 0.420 26 A N 4.566 127.365 122.820 -0.034 0.000 2.409 26 A HA 0.676 4.996 4.320 -0.001 0.000 0.267 26 A C 0.438 178.000 177.584 -0.037 0.000 1.127 26 A CA 0.220 52.225 52.037 -0.054 0.000 0.795 26 A CB 0.313 19.302 19.000 -0.017 0.000 1.061 26 A HN 1.555 nan 8.150 nan 0.000 0.502 27 A N 2.864 125.615 122.820 -0.115 0.000 2.305 27 A HA 0.743 5.063 4.320 -0.001 0.000 0.322 27 A C 0.259 177.721 177.584 -0.204 0.000 1.187 27 A CA -0.348 51.587 52.037 -0.169 0.000 0.825 27 A CB 0.725 19.429 19.000 -0.493 0.000 1.164 27 A HN 0.902 nan 8.150 nan 0.000 0.498 28 S N -0.270 115.373 115.700 -0.095 0.000 2.599 28 S HA 0.737 5.207 4.470 -0.001 0.000 0.287 28 S C 0.825 175.438 174.600 0.022 0.000 1.105 28 S CA 0.156 58.314 58.200 -0.070 0.000 0.899 28 S CB 1.741 64.932 63.200 -0.014 0.000 1.100 28 S HN 2.296 nan 8.310 nan 0.000 0.482 29 G N 0.609 109.417 108.800 0.013 0.000 2.179 29 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 29 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 29 G C -0.169 174.848 174.900 0.195 0.000 0.977 29 G CA 0.890 46.040 45.100 0.083 0.000 0.641 29 G HN 1.361 nan 8.290 nan 0.000 0.533 30 F N -1.581 118.341 119.950 -0.046 0.000 2.741 30 F HA 0.736 5.263 4.527 -0.001 0.000 0.313 30 F C -1.141 174.645 175.800 -0.023 0.000 1.153 30 F CA -2.176 55.804 58.000 -0.033 0.000 0.931 30 F CB 0.432 39.413 39.000 -0.032 0.000 1.335 30 F HN -0.111 nan 8.300 nan 0.000 0.460 31 N N 2.287 120.965 118.700 -0.037 0.000 2.419 31 N HA 0.273 5.013 4.740 -0.001 0.000 0.264 31 N C 0.667 176.124 175.510 -0.089 0.000 1.031 31 N CA -0.400 52.561 53.050 -0.148 0.000 0.951 31 N CB 1.926 40.392 38.487 -0.034 0.000 1.101 31 N HN 0.899 nan 8.380 nan 0.000 0.488 32 L N 3.249 124.299 121.223 -0.288 0.000 2.083 32 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 32 L C 2.271 179.160 176.870 0.031 0.000 1.083 32 L CA 1.599 56.365 54.840 -0.123 0.000 0.752 32 L CB -0.446 41.495 42.059 -0.197 0.000 0.899 32 L HN 0.692 nan 8.230 nan 0.000 0.433 33 S N -0.944 114.749 115.700 -0.011 0.000 2.359 33 S HA -0.261 4.209 4.470 -0.001 0.000 0.222 33 S C 1.913 176.537 174.600 0.039 0.000 1.038 33 S CA 1.551 59.747 58.200 -0.006 0.000 1.051 33 S CB -1.420 61.765 63.200 -0.025 0.000 0.944 33 S HN 0.641 nan 8.310 nan 0.000 0.433 34 S N 1.404 117.160 115.700 0.094 0.000 2.803 34 S HA 0.280 4.749 4.470 -0.001 0.000 0.226 34 S C 0.586 175.366 174.600 0.301 0.000 0.962 34 S CA -0.033 58.264 58.200 0.161 0.000 0.968 34 S CB -0.956 62.316 63.200 0.121 0.000 0.786 34 S HN 0.881 nan 8.310 nan 0.000 0.527 35 S N -0.456 115.431 115.700 0.312 0.000 2.667 35 S HA 0.717 5.187 4.470 -0.001 0.000 0.292 35 S C -1.196 173.579 174.600 0.291 0.000 1.126 35 S CA -0.923 57.529 58.200 0.420 0.000 0.881 35 S CB 0.521 63.950 63.200 0.381 0.000 1.132 35 S HN 0.199 nan 8.310 nan 0.000 0.492 36 Y N 0.884 121.320 120.300 0.227 0.000 2.323 36 Y HA 0.584 5.133 4.550 -0.001 0.000 0.331 36 Y C 0.414 176.175 175.900 -0.233 0.000 1.092 36 Y CA -0.774 57.329 58.100 0.005 0.000 1.150 36 Y CB 1.286 39.783 38.460 0.061 0.000 1.200 36 Y HN 0.449 nan 8.280 nan 0.000 0.472 37 M N 4.192 123.671 119.600 -0.201 0.000 2.436 37 M HA 0.366 4.846 4.480 -0.001 0.000 0.331 37 M C -0.710 175.332 176.300 -0.431 0.000 1.135 37 M CA -0.594 54.538 55.300 -0.281 0.000 0.987 37 M CB 1.459 33.979 32.600 -0.133 0.000 1.687 37 M HN 0.668 nan 8.290 nan 0.000 0.445 38 H N 0.406 119.430 119.070 -0.077 0.000 2.821 38 H HA 0.435 4.991 4.556 -0.001 0.000 0.373 38 H C -1.533 173.648 175.328 -0.245 0.000 1.165 38 H CA -0.469 55.580 56.048 0.002 0.000 1.154 38 H CB 1.517 31.323 29.762 0.073 0.000 1.765 38 H HN 0.679 nan 8.280 nan 0.000 0.549 39 W N 1.187 122.626 121.300 0.232 0.000 2.532 39 W HA 0.513 5.173 4.660 -0.001 0.000 0.321 39 W C -0.696 175.919 176.519 0.161 0.000 1.037 39 W CA -0.564 56.889 57.345 0.181 0.000 1.220 39 W CB 1.702 31.272 29.460 0.183 0.000 1.361 39 W HN 0.156 nan 8.180 nan 0.000 0.468 40 V N 4.310 124.471 119.914 0.411 0.000 2.709 40 V HA 0.609 4.729 4.120 -0.001 0.000 0.308 40 V C -0.135 176.181 176.094 0.369 0.000 1.062 40 V CA -1.332 61.186 62.300 0.362 0.000 0.901 40 V CB 1.748 33.786 31.823 0.357 0.000 1.003 40 V HN 0.606 nan 8.190 nan 0.000 0.425 41 R N 2.989 123.580 120.500 0.150 0.000 2.873 41 R HA 0.851 5.191 4.340 -0.001 0.000 0.264 41 R C -0.996 175.338 176.300 0.056 0.000 1.026 41 R CA -0.954 55.083 56.100 -0.104 0.000 1.002 41 R CB 2.203 32.051 30.300 -0.754 0.000 1.174 41 R HN 0.643 nan 8.270 nan 0.000 0.488 42 Q N 1.404 121.215 119.800 0.018 0.000 2.350 42 Q HA 0.433 4.773 4.340 -0.001 0.000 0.255 42 Q C -1.466 174.555 176.000 0.035 0.000 0.951 42 Q CA -0.516 55.340 55.803 0.089 0.000 0.751 42 Q CB 2.124 30.992 28.738 0.217 0.000 1.296 42 Q HN 0.856 nan 8.270 nan 0.000 0.453 43 A N 5.061 127.901 122.820 0.034 0.000 2.445 43 A HA 0.451 4.770 4.320 -0.001 0.000 0.242 43 A C -2.180 175.440 177.584 0.059 0.000 1.075 43 A CA -0.974 51.092 52.037 0.048 0.000 0.777 43 A CB -0.218 18.815 19.000 0.054 0.000 1.013 43 A HN 0.618 nan 8.150 nan 0.000 0.493 44 P HA 0.086 nan 4.420 nan 0.000 0.261 44 P C 0.954 178.293 177.300 0.064 0.000 1.183 44 P CA 1.742 64.880 63.100 0.063 0.000 0.761 44 P CB 0.367 32.108 31.700 0.068 0.000 0.785 45 G N 1.672 110.507 108.800 0.058 0.000 2.184 45 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.264 45 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.264 45 G C 0.224 175.153 174.900 0.049 0.000 0.975 45 G CA 0.289 45.421 45.100 0.054 0.000 0.642 45 G HN 0.548 nan 8.290 nan 0.000 0.536 46 K N 0.144 120.576 120.400 0.052 0.000 2.316 46 K HA 0.735 5.054 4.320 -0.001 0.000 0.234 46 K C 1.031 177.662 176.600 0.051 0.000 1.054 46 K CA -0.062 56.254 56.287 0.049 0.000 0.879 46 K CB 0.704 33.236 32.500 0.052 0.000 1.252 46 K HN 0.310 nan 8.250 nan 0.000 0.471 47 G N 0.004 108.834 108.800 0.050 0.000 2.508 47 G HA2 0.444 4.403 3.960 -0.001 0.000 0.278 47 G HA3 0.444 4.403 3.960 -0.001 0.000 0.278 47 G C -0.441 174.506 174.900 0.077 0.000 1.389 47 G CA -0.679 44.452 45.100 0.051 0.000 1.050 47 G HN 0.291 nan 8.290 nan 0.000 0.522 48 L N -0.092 121.183 121.223 0.088 0.000 2.326 48 L HA 0.464 4.804 4.340 -0.001 0.000 0.278 48 L C 0.218 177.181 176.870 0.156 0.000 1.092 48 L CA -0.213 54.715 54.840 0.146 0.000 0.810 48 L CB 1.415 43.571 42.059 0.162 0.000 1.153 48 L HN 0.530 nan 8.230 nan 0.000 0.439 49 E N 2.608 122.916 120.200 0.180 0.000 2.265 49 E HA 0.113 4.463 4.350 -0.001 0.000 0.262 49 E C -1.542 175.205 176.600 0.244 0.000 0.889 49 E CA -0.778 55.731 56.400 0.182 0.000 0.789 49 E CB 1.317 31.082 29.700 0.108 0.000 1.221 49 E HN 0.502 nan 8.360 nan 0.000 0.414 50 W N 5.740 127.099 121.300 0.098 0.000 2.210 50 W HA 0.157 4.816 4.660 -0.001 0.000 0.330 50 W C -0.350 176.255 176.519 0.144 0.000 1.334 50 W CA 0.095 57.507 57.345 0.112 0.000 1.227 50 W CB 0.922 30.418 29.460 0.059 0.000 1.178 50 W HN 0.367 nan 8.180 nan 0.000 0.560 51 V N 4.399 123.974 119.914 -0.566 0.000 2.743 51 V HA 0.488 4.608 4.120 -0.001 0.000 0.237 51 V C 0.658 176.204 176.094 -0.914 0.000 1.113 51 V CA 0.835 62.839 62.300 -0.492 0.000 1.141 51 V CB -0.508 31.358 31.823 0.070 0.000 0.873 51 V HN 0.753 nan 8.190 nan 0.000 0.486 52 A N -0.814 121.524 122.820 -0.803 0.000 2.594 52 A HA 0.756 5.076 4.320 -0.001 0.000 0.296 52 A C -0.920 176.797 177.584 0.222 0.000 1.061 52 A CA -0.273 51.521 52.037 -0.406 0.000 0.689 52 A CB 1.674 20.584 19.000 -0.150 0.000 1.280 52 A HN 0.112 nan 8.150 nan 0.000 0.406 53 S N 0.087 116.046 115.700 0.432 0.000 2.599 53 S HA 0.848 5.318 4.470 -0.001 0.000 0.287 53 S C -0.923 173.826 174.600 0.248 0.000 1.105 53 S CA -0.460 58.032 58.200 0.487 0.000 0.899 53 S CB 1.719 65.360 63.200 0.736 0.000 1.100 53 S HN 1.009 nan 8.310 nan 0.000 0.482 54 I N 1.385 122.042 120.570 0.144 0.000 2.656 54 I HA 0.569 4.739 4.170 -0.001 0.000 0.292 54 I C -1.167 174.893 176.117 -0.095 0.000 1.144 54 I CA -0.158 61.162 61.300 0.033 0.000 1.038 54 I CB 2.008 40.023 38.000 0.024 0.000 1.244 54 I HN 0.629 nan 8.210 nan 0.000 0.420 55 S N 3.809 119.363 115.700 -0.244 0.000 2.596 55 S HA 0.288 4.757 4.470 -0.001 0.000 0.318 55 S C 0.862 175.344 174.600 -0.197 0.000 1.097 55 S CA 0.019 57.939 58.200 -0.467 0.000 1.080 55 S CB 1.405 63.996 63.200 -1.015 0.000 0.991 55 S HN 0.787 nan 8.310 nan 0.000 0.471 56 S N 4.086 119.704 115.700 -0.137 0.000 2.383 56 S HA -0.069 4.400 4.470 -0.001 0.000 0.227 56 S C 1.785 176.328 174.600 -0.095 0.000 1.026 56 S CA 1.365 59.518 58.200 -0.079 0.000 0.981 56 S CB -0.655 62.515 63.200 -0.050 0.000 0.818 56 S HN 0.604 nan 8.310 nan 0.000 0.472 57 S N 0.507 116.122 115.700 -0.142 0.000 2.383 57 S HA 0.064 4.533 4.470 -0.001 0.000 0.227 57 S C 1.043 175.454 174.600 -0.316 0.000 1.026 57 S CA 1.035 59.099 58.200 -0.227 0.000 0.981 57 S CB -0.433 62.598 63.200 -0.281 0.000 0.818 57 S HN 0.705 nan 8.310 nan 0.000 0.472 58 Y N 0.765 121.013 120.300 -0.086 0.000 2.457 58 Y HA 0.325 4.875 4.550 -0.001 0.000 0.263 58 Y C 1.648 177.523 175.900 -0.041 0.000 1.164 58 Y CA -0.364 57.714 58.100 -0.036 0.000 1.274 58 Y CB -0.238 38.221 38.460 -0.002 0.000 1.097 58 Y HN 0.280 nan 8.280 nan 0.000 0.523 59 G N 0.976 109.796 108.800 0.034 0.000 2.341 59 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.292 59 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.292 59 G C -0.189 174.699 174.900 -0.019 0.000 1.021 59 G CA 0.605 45.708 45.100 0.005 0.000 0.905 59 G HN 0.264 nan 8.290 nan 0.000 0.508 60 S N -0.206 115.465 115.700 -0.049 0.000 2.472 60 S HA 0.836 5.306 4.470 -0.001 0.000 0.303 60 S C 0.151 174.563 174.600 -0.313 0.000 1.099 60 S CA 0.024 58.105 58.200 -0.198 0.000 1.077 60 S CB 2.187 65.360 63.200 -0.044 0.000 1.031 60 S HN 1.132 nan 8.310 nan 0.000 0.487 61 T N 0.398 114.638 114.554 -0.524 0.000 2.916 61 T HA 0.734 5.084 4.350 -0.001 0.000 0.298 61 T C -1.511 172.802 174.700 -0.645 0.000 1.031 61 T CA -0.630 61.217 62.100 -0.422 0.000 0.993 61 T CB 0.664 69.447 68.868 -0.142 0.000 1.045 61 T HN 0.450 nan 8.240 nan 0.000 0.454 62 Y N 0.547 120.763 120.300 -0.139 0.000 2.457 62 Y HA 0.663 5.212 4.550 -0.001 0.000 0.343 62 Y C -1.054 174.726 175.900 -0.200 0.000 0.994 62 Y CA -1.323 56.804 58.100 0.045 0.000 1.031 62 Y CB 1.942 40.564 38.460 0.270 0.000 1.246 62 Y HN 0.716 nan 8.280 nan 0.000 0.449 63 Y N 0.515 121.001 120.300 0.310 0.000 2.477 63 Y HA 0.719 5.269 4.550 -0.001 0.000 0.347 63 Y C 0.113 175.949 175.900 -0.108 0.000 0.981 63 Y CA -1.567 56.497 58.100 -0.060 0.000 1.033 63 Y CB 1.808 40.256 38.460 -0.021 0.000 1.245 63 Y HN 0.750 nan 8.280 nan 0.000 0.455 64 A N 1.463 124.076 122.820 -0.345 0.000 2.445 64 A HA 0.110 4.429 4.320 -0.001 0.000 0.242 64 A C 0.811 178.408 177.584 0.021 0.000 1.075 64 A CA -0.227 51.773 52.037 -0.062 0.000 0.777 64 A CB 0.144 19.049 19.000 -0.159 0.000 1.013 64 A HN 0.908 nan 8.150 nan 0.000 0.493 65 D N 1.250 121.695 120.400 0.074 0.000 2.149 65 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 65 D C 2.256 178.534 176.300 -0.037 0.000 1.001 65 D CA 2.247 56.267 54.000 0.034 0.000 0.849 65 D CB -0.218 40.609 40.800 0.046 0.000 0.939 65 D HN 0.690 nan 8.370 nan 0.000 0.449 66 S N -0.346 115.316 115.700 -0.063 0.000 2.515 66 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 66 S C 1.857 176.309 174.600 -0.246 0.000 0.987 66 S CA 0.931 59.062 58.200 -0.116 0.000 0.936 66 S CB -0.062 63.085 63.200 -0.089 0.000 0.766 66 S HN 0.260 nan 8.310 nan 0.000 0.528 67 V N -3.035 116.689 119.914 -0.316 0.000 3.604 67 V HA 0.417 4.536 4.120 -0.001 0.000 0.277 67 V C 0.318 176.189 176.094 -0.371 0.000 1.399 67 V CA -0.622 61.317 62.300 -0.602 0.000 1.034 67 V CB -0.574 30.686 31.823 -0.938 0.000 0.824 67 V HN 0.145 nan 8.190 nan 0.000 0.439 68 K N 1.457 121.727 120.400 -0.215 0.000 2.524 68 K HA 0.335 4.654 4.320 -0.001 0.000 0.279 68 K C 1.419 177.887 176.600 -0.219 0.000 0.993 68 K CA 1.414 57.558 56.287 -0.239 0.000 1.030 68 K CB 0.301 32.740 32.500 -0.102 0.000 0.891 68 K HN 0.682 nan 8.250 nan 0.000 0.488 69 G N 2.840 111.486 108.800 -0.257 0.000 2.640 69 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.226 69 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.226 69 G C 1.064 175.900 174.900 -0.106 0.000 1.222 69 G CA 0.413 45.419 45.100 -0.157 0.000 0.729 69 G HN 0.669 nan 8.290 nan 0.000 0.516 70 R N -0.612 119.842 120.500 -0.076 0.000 2.100 70 R HA 0.302 4.642 4.340 -0.001 0.000 0.220 70 R C 0.471 176.953 176.300 0.302 0.000 1.091 70 R CA 0.787 56.933 56.100 0.076 0.000 0.986 70 R CB 0.020 30.361 30.300 0.068 0.000 0.888 70 R HN 0.323 nan 8.270 nan 0.000 0.444 71 F N 0.398 120.261 119.950 -0.146 0.000 2.458 71 F HA 0.368 4.894 4.527 -0.001 0.000 0.330 71 F C 0.168 175.903 175.800 -0.108 0.000 1.082 71 F CA -1.205 56.741 58.000 -0.089 0.000 0.995 71 F CB 1.929 40.933 39.000 0.005 0.000 1.170 71 F HN -0.306 nan 8.300 nan 0.000 0.478 72 T N 3.935 118.603 114.554 0.190 0.000 2.890 72 T HA 0.454 4.804 4.350 -0.001 0.000 0.295 72 T C -0.502 174.366 174.700 0.281 0.000 0.993 72 T CA -0.370 61.873 62.100 0.238 0.000 0.979 72 T CB 1.383 70.302 68.868 0.085 0.000 0.967 72 T HN 0.462 nan 8.240 nan 0.000 0.441 73 I N 3.726 124.545 120.570 0.414 0.000 2.440 73 I HA 0.638 4.808 4.170 -0.001 0.000 0.294 73 I C 0.139 176.391 176.117 0.224 0.000 0.995 73 I CA 0.203 61.659 61.300 0.260 0.000 1.306 73 I CB 0.723 38.818 38.000 0.160 0.000 1.407 73 I HN 0.834 nan 8.210 nan 0.000 0.501 74 S N 5.723 121.575 115.700 0.253 0.000 2.656 74 S HA 0.935 5.405 4.470 -0.001 0.000 0.273 74 S C -1.132 173.637 174.600 0.283 0.000 1.168 74 S CA -0.630 57.709 58.200 0.232 0.000 0.817 74 S CB 1.817 65.137 63.200 0.201 0.000 1.146 74 S HN 0.940 nan 8.310 nan 0.000 0.475 75 A N 0.409 123.369 122.820 0.233 0.000 2.549 75 A HA 0.733 5.052 4.320 -0.001 0.000 0.297 75 A C -1.965 175.736 177.584 0.195 0.000 1.061 75 A CA -0.470 51.673 52.037 0.178 0.000 0.690 75 A CB 1.809 20.846 19.000 0.060 0.000 1.287 75 A HN 0.783 nan 8.150 nan 0.000 0.402 76 D N 2.097 122.622 120.400 0.209 0.000 2.461 76 D HA 0.322 4.961 4.640 -0.001 0.000 0.240 76 D C 1.421 177.756 176.300 0.058 0.000 1.094 76 D CA 0.450 54.546 54.000 0.160 0.000 0.868 76 D CB 1.345 42.300 40.800 0.258 0.000 1.062 76 D HN 0.572 nan 8.370 nan 0.000 0.530 77 T N -0.152 114.415 114.554 0.022 0.000 2.833 77 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 77 T C 1.851 176.538 174.700 -0.021 0.000 1.054 77 T CA 1.486 63.576 62.100 -0.017 0.000 1.135 77 T CB -0.230 68.624 68.868 -0.023 0.000 0.869 77 T HN 0.274 nan 8.240 nan 0.000 0.466 78 S N 1.534 117.234 115.700 -0.001 0.000 2.469 78 S HA -0.014 4.456 4.470 -0.001 0.000 0.238 78 S C 1.686 176.285 174.600 -0.001 0.000 0.998 78 S CA 0.537 58.735 58.200 -0.003 0.000 0.957 78 S CB -0.435 62.769 63.200 0.006 0.000 0.764 78 S HN 0.681 nan 8.310 nan 0.000 0.514 79 K N 0.387 120.793 120.400 0.010 0.000 2.374 79 K HA 0.262 4.582 4.320 -0.001 0.000 0.202 79 K C 0.083 176.656 176.600 -0.046 0.000 1.040 79 K CA -0.001 56.290 56.287 0.006 0.000 1.085 79 K CB 0.087 32.628 32.500 0.069 0.000 0.873 79 K HN 0.269 nan 8.250 nan 0.000 0.539 80 N N 1.967 120.620 118.700 -0.078 0.000 2.716 80 N HA -0.143 4.597 4.740 -0.001 0.000 0.250 80 N C -1.651 173.756 175.510 -0.171 0.000 1.033 80 N CA 1.033 53.992 53.050 -0.151 0.000 0.727 80 N CB -0.901 37.469 38.487 -0.194 0.000 0.950 80 N HN 0.096 nan 8.380 nan 0.000 0.541 81 T N -0.336 114.124 114.554 -0.156 0.000 2.928 81 T HA 0.750 5.100 4.350 -0.001 0.000 0.296 81 T C -0.158 174.297 174.700 -0.409 0.000 1.000 81 T CA -0.026 61.908 62.100 -0.276 0.000 0.989 81 T CB 1.679 70.388 68.868 -0.266 0.000 1.005 81 T HN 0.383 nan 8.240 nan 0.000 0.442 82 A N 2.954 125.547 122.820 -0.379 0.000 2.282 82 A HA 0.890 5.210 4.320 -0.001 0.000 0.319 82 A C -1.397 175.966 177.584 -0.367 0.000 1.121 82 A CA -0.542 51.348 52.037 -0.245 0.000 0.836 82 A CB 0.556 19.524 19.000 -0.054 0.000 1.146 82 A HN 0.803 nan 8.150 nan 0.000 0.494 83 Y N -0.646 119.840 120.300 0.310 0.000 2.576 83 Y HA 0.627 5.176 4.550 -0.001 0.000 0.346 83 Y C -0.581 175.424 175.900 0.175 0.000 1.018 83 Y CA -0.908 57.339 58.100 0.245 0.000 1.050 83 Y CB 2.107 40.615 38.460 0.081 0.000 1.280 83 Y HN 0.514 nan 8.280 nan 0.000 0.474 84 L N 2.544 123.716 121.223 -0.085 0.000 2.427 84 L HA 0.462 4.802 4.340 -0.001 0.000 0.264 84 L C -0.982 175.653 176.870 -0.392 0.000 0.989 84 L CA -0.693 53.881 54.840 -0.443 0.000 0.865 84 L CB 1.318 42.611 42.059 -1.276 0.000 1.209 84 L HN 0.651 nan 8.230 nan 0.000 0.430 85 Q N 4.790 124.456 119.800 -0.224 0.000 2.323 85 Q HA 0.447 4.786 4.340 -0.001 0.000 0.257 85 Q C -1.177 174.582 176.000 -0.402 0.000 1.022 85 Q CA 0.647 56.300 55.803 -0.249 0.000 0.919 85 Q CB 0.626 29.288 28.738 -0.125 0.000 1.220 85 Q HN 0.637 nan 8.270 nan 0.000 0.427 86 M N 4.355 123.598 119.600 -0.595 0.000 2.101 86 M HA 0.457 4.937 4.480 -0.001 0.000 0.340 86 M C -0.657 175.420 176.300 -0.372 0.000 1.057 86 M CA -0.570 54.156 55.300 -0.956 0.000 0.984 86 M CB 1.233 33.084 32.600 -1.249 0.000 1.560 86 M HN 0.528 nan 8.290 nan 0.000 0.435 87 N N 0.433 119.087 118.700 -0.077 0.000 2.545 87 N HA 0.396 5.136 4.740 -0.001 0.000 0.289 87 N C -0.356 175.225 175.510 0.119 0.000 1.279 87 N CA -0.545 52.514 53.050 0.015 0.000 0.824 87 N CB 1.623 40.117 38.487 0.011 0.000 1.395 87 N HN 0.621 nan 8.380 nan 0.000 0.526 88 S N -0.057 115.679 115.700 0.060 0.000 3.410 88 S HA -0.186 4.284 4.470 -0.001 0.000 0.369 88 S C 0.279 174.936 174.600 0.095 0.000 0.961 88 S CA 0.184 58.420 58.200 0.060 0.000 1.248 88 S CB -1.577 61.650 63.200 0.044 0.000 0.914 88 S HN 0.349 nan 8.310 nan 0.000 0.497 89 L N 1.108 122.386 121.223 0.093 0.000 2.456 89 L HA 0.234 4.574 4.340 -0.001 0.000 0.272 89 L C 1.138 178.063 176.870 0.092 0.000 1.189 89 L CA 0.506 55.419 54.840 0.122 0.000 0.846 89 L CB 0.353 42.453 42.059 0.068 0.000 1.111 89 L HN 0.367 nan 8.230 nan 0.000 0.475 90 R N 1.689 122.254 120.500 0.107 0.000 2.892 90 R HA 0.506 4.846 4.340 -0.001 0.000 0.265 90 R C 0.673 177.030 176.300 0.094 0.000 1.025 90 R CA -0.458 55.690 56.100 0.080 0.000 0.982 90 R CB 1.286 31.622 30.300 0.059 0.000 1.185 90 R HN 0.686 nan 8.270 nan 0.000 0.484 91 A N 1.339 124.207 122.820 0.080 0.000 1.908 91 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 91 A C 1.659 179.304 177.584 0.101 0.000 1.181 91 A CA 1.882 53.974 52.037 0.091 0.000 0.627 91 A CB -0.509 18.534 19.000 0.073 0.000 0.818 91 A HN 0.838 nan 8.150 nan 0.000 0.445 92 E N 0.028 120.279 120.200 0.086 0.000 2.478 92 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 92 E C 0.113 176.781 176.600 0.114 0.000 1.046 92 E CA 1.013 57.464 56.400 0.085 0.000 0.870 92 E CB -0.423 29.312 29.700 0.057 0.000 0.818 92 E HN 0.578 nan 8.360 nan 0.000 0.527 93 D N 1.513 122.008 120.400 0.158 0.000 2.347 93 D HA -0.020 4.619 4.640 -0.001 0.000 0.213 93 D C 0.044 176.532 176.300 0.313 0.000 0.985 93 D CA 0.444 54.605 54.000 0.268 0.000 0.879 93 D CB -0.068 40.932 40.800 0.333 0.000 0.919 93 D HN 0.057 nan 8.370 nan 0.000 0.526 94 T N 1.613 116.295 114.554 0.212 0.000 2.822 94 T HA 0.344 4.694 4.350 -0.001 0.000 0.288 94 T C 0.215 175.021 174.700 0.177 0.000 0.991 94 T CA 0.218 62.435 62.100 0.195 0.000 1.176 94 T CB 0.442 69.400 68.868 0.150 0.000 0.951 94 T HN 0.183 nan 8.240 nan 0.000 0.526 95 A N 3.237 126.184 122.820 0.212 0.000 2.550 95 A HA 0.521 4.841 4.320 -0.001 0.000 0.295 95 A C -0.868 176.794 177.584 0.129 0.000 1.001 95 A CA -0.871 51.222 52.037 0.093 0.000 0.660 95 A CB 0.736 19.662 19.000 -0.124 0.000 1.308 95 A HN 0.555 nan 8.150 nan 0.000 0.426 96 V N 1.726 121.643 119.914 0.004 0.000 2.508 96 V HA 0.310 4.429 4.120 -0.001 0.000 0.281 96 V C -0.839 175.162 176.094 -0.155 0.000 1.041 96 V CA 0.363 62.620 62.300 -0.071 0.000 1.016 96 V CB 0.114 31.799 31.823 -0.231 0.000 0.984 96 V HN 0.639 nan 8.190 nan 0.000 0.478 97 Y N 4.731 124.964 120.300 -0.110 0.000 2.335 97 Y HA 0.543 5.093 4.550 -0.001 0.000 0.339 97 Y C -0.214 175.757 175.900 0.119 0.000 0.987 97 Y CA -0.604 57.550 58.100 0.090 0.000 1.140 97 Y CB 1.048 39.584 38.460 0.127 0.000 1.173 97 Y HN 0.526 nan 8.280 nan 0.000 0.486 98 Y N 1.971 122.561 120.300 0.483 0.000 2.360 98 Y HA 0.481 5.031 4.550 -0.001 0.000 0.337 98 Y C 0.301 176.308 175.900 0.180 0.000 1.039 98 Y CA -1.397 56.922 58.100 0.366 0.000 1.109 98 Y CB 1.087 39.814 38.460 0.446 0.000 1.201 98 Y HN 0.676 nan 8.280 nan 0.000 0.458 99 c N 1.002 119.583 118.600 -0.031 0.000 2.370 99 c HA 0.999 5.568 4.570 -0.001 0.000 0.354 99 c C 0.177 174.101 174.090 -0.276 0.000 1.218 99 c CA -0.673 55.319 56.329 -0.563 0.000 2.154 99 c CB -0.103 41.757 42.510 -1.084 0.000 2.391 99 c HN 0.994 nan 8.230 nan 0.000 0.540 100 A N 2.982 125.576 122.820 -0.377 0.000 2.532 100 A HA 1.016 5.336 4.320 -0.001 0.000 0.290 100 A C -0.538 176.965 177.584 -0.134 0.000 1.143 100 A CA -1.011 50.757 52.037 -0.447 0.000 0.728 100 A CB 1.377 19.637 19.000 -1.234 0.000 1.317 100 A HN 1.141 nan 8.150 nan 0.000 0.414 101 R N -0.667 119.804 120.500 -0.048 0.000 2.854 101 R HA 0.839 5.179 4.340 -0.001 0.000 0.271 101 R C -1.499 174.895 176.300 0.157 0.000 0.994 101 R CA -0.479 55.659 56.100 0.063 0.000 0.945 101 R CB 1.796 32.059 30.300 -0.062 0.000 1.194 101 R HN 0.403 nan 8.270 nan 0.000 0.476 102 T N 1.987 116.705 114.554 0.273 0.000 2.864 102 T HA 0.320 4.670 4.350 -0.001 0.000 0.299 102 T C -0.110 174.776 174.700 0.310 0.000 1.011 102 T CA -0.749 61.531 62.100 0.299 0.000 0.975 102 T CB 1.226 70.373 68.868 0.465 0.000 0.962 102 T HN 0.528 nan 8.240 nan 0.000 0.448 103 V N 2.356 122.335 119.914 0.107 0.000 2.904 103 V HA 0.512 4.632 4.120 -0.001 0.000 0.305 103 V C 1.795 177.804 176.094 -0.141 0.000 1.067 103 V CA -0.811 61.514 62.300 0.041 0.000 1.044 103 V CB 1.024 32.795 31.823 -0.087 0.000 1.050 103 V HN 0.837 nan 8.190 nan 0.000 0.475 104 R N 2.064 122.304 120.500 -0.435 0.000 2.083 104 R HA 0.181 4.521 4.340 -0.001 0.000 0.237 104 R C 1.020 177.082 176.300 -0.396 0.000 1.137 104 R CA 1.668 57.191 56.100 -0.962 0.000 0.951 104 R CB -0.677 29.168 30.300 -0.760 0.000 0.851 104 R HN 1.713 nan 8.270 nan 0.000 0.434 105 G N -2.565 106.115 108.800 -0.199 0.000 2.712 105 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.683 105 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.683 105 G C -0.228 174.654 174.900 -0.030 0.000 1.320 105 G CA -0.164 44.871 45.100 -0.108 0.000 0.847 105 G HN 0.532 nan 8.290 nan 0.000 0.553 106 S N -0.017 115.662 115.700 -0.035 0.000 2.449 106 S HA 0.708 5.178 4.470 -0.001 0.000 0.237 106 S C 0.327 174.893 174.600 -0.056 0.000 1.214 106 S CA 1.020 59.217 58.200 -0.004 0.000 1.226 106 S CB 0.072 63.264 63.200 -0.013 0.000 0.904 106 S HN 0.872 nan 8.310 nan 0.000 0.490 107 K N 0.362 120.678 120.400 -0.141 0.000 2.598 107 K HA 0.550 4.869 4.320 -0.001 0.000 0.271 107 K C -0.915 175.408 176.600 -0.462 0.000 0.947 107 K CA -0.473 55.672 56.287 -0.237 0.000 0.854 107 K CB 1.140 33.544 32.500 -0.161 0.000 1.401 107 K HN 0.231 nan 8.250 nan 0.000 0.415 108 K N 2.764 122.885 120.400 -0.465 0.000 2.270 108 K HA 0.345 4.664 4.320 -0.001 0.000 0.276 108 K C -2.203 174.228 176.600 -0.282 0.000 1.023 108 K CA -1.010 54.990 56.287 -0.479 0.000 0.955 108 K CB -0.463 31.829 32.500 -0.346 0.000 0.975 108 K HN 0.479 nan 8.250 nan 0.000 0.471 109 P HA 0.204 nan 4.420 nan 0.000 0.275 109 P C -0.972 176.141 177.300 -0.311 0.000 1.227 109 P CA -0.436 62.511 63.100 -0.256 0.000 0.781 109 P CB 0.181 31.793 31.700 -0.148 0.000 0.906 110 Y N 1.531 121.742 120.300 -0.148 0.000 2.610 110 Y HA 0.042 4.592 4.550 -0.001 0.000 0.332 110 Y C 1.364 177.075 175.900 -0.314 0.000 1.201 110 Y CA 0.735 58.685 58.100 -0.251 0.000 1.465 110 Y CB -0.276 38.087 38.460 -0.162 0.000 1.283 110 Y HN 0.377 nan 8.280 nan 0.000 0.563 111 F N -0.550 119.258 119.950 -0.237 0.000 2.748 111 F HA -0.395 4.132 4.527 -0.001 0.000 0.370 111 F C 0.984 176.361 175.800 -0.705 0.000 0.620 111 F CA 0.702 58.323 58.000 -0.631 0.000 1.233 111 F CB -2.141 36.118 39.000 -1.236 0.000 1.708 111 F HN 0.487 nan 8.300 nan 0.000 0.298 112 S N -1.239 114.261 115.700 -0.333 0.000 3.614 112 S HA 0.032 4.501 4.470 -0.001 0.000 0.360 112 S C 1.424 175.908 174.600 -0.193 0.000 1.023 112 S CA 1.118 59.183 58.200 -0.225 0.000 1.114 112 S CB -1.682 61.423 63.200 -0.158 0.000 0.907 112 S HN 2.246 nan 8.310 nan 0.000 0.470 113 G N 0.283 108.949 108.800 -0.224 0.000 2.166 113 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.260 113 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.260 113 G C 0.227 175.212 174.900 0.141 0.000 0.986 113 G CA 0.270 45.361 45.100 -0.016 0.000 0.683 113 G HN 1.102 nan 8.290 nan 0.000 0.527 114 W N -2.115 119.141 121.300 -0.073 0.000 5.121 114 W HA -0.195 4.465 4.660 -0.001 0.000 0.372 114 W C 1.067 177.506 176.519 -0.133 0.000 1.394 114 W CA 0.437 57.714 57.345 -0.114 0.000 0.885 114 W CB -2.044 27.261 29.460 -0.259 0.000 2.520 114 W HN 1.489 nan 8.180 nan 0.000 1.455 115 A N 0.821 123.649 122.820 0.014 0.000 2.498 115 A HA 0.425 4.744 4.320 -0.001 0.000 0.239 115 A C 0.534 178.138 177.584 0.034 0.000 1.068 115 A CA 0.342 52.391 52.037 0.019 0.000 0.766 115 A CB 0.288 19.295 19.000 0.012 0.000 1.003 115 A HN 0.235 nan 8.150 nan 0.000 0.497 116 M N 2.789 122.419 119.600 0.049 0.000 2.111 116 M HA 0.149 4.629 4.480 -0.001 0.000 0.351 116 M C 0.030 176.444 176.300 0.189 0.000 1.214 116 M CA -0.164 55.139 55.300 0.004 0.000 1.120 116 M CB 0.638 33.031 32.600 -0.345 0.000 1.443 116 M HN 0.862 nan 8.290 nan 0.000 0.429 117 D N 1.041 121.520 120.400 0.131 0.000 2.347 117 D HA -0.078 4.562 4.640 -0.001 0.000 0.213 117 D C -0.256 176.205 176.300 0.268 0.000 0.985 117 D CA 0.728 54.825 54.000 0.162 0.000 0.879 117 D CB 0.255 41.099 40.800 0.073 0.000 0.919 117 D HN 0.467 nan 8.370 nan 0.000 0.526 118 Y N -0.584 119.791 120.300 0.125 0.000 2.482 118 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 118 Y C -2.151 173.866 175.900 0.196 0.000 1.091 118 Y CA -1.464 56.742 58.100 0.176 0.000 1.027 118 Y CB 1.122 39.596 38.460 0.023 0.000 1.306 118 Y HN -0.195 nan 8.280 nan 0.000 0.446 119 W N 4.396 125.253 121.300 -0.738 0.000 2.702 119 W HA 0.702 5.361 4.660 -0.001 0.000 0.331 119 W C 0.331 176.545 176.519 -0.508 0.000 1.049 119 W CA -1.211 55.871 57.345 -0.438 0.000 1.230 119 W CB 1.684 30.934 29.460 -0.349 0.000 1.408 119 W HN 0.862 nan 8.180 nan 0.000 0.492 120 G N 1.406 110.260 108.800 0.090 0.000 2.716 120 G HA2 0.074 4.034 3.960 -0.001 0.000 0.251 120 G HA3 0.074 4.034 3.960 -0.001 0.000 0.251 120 G C 0.442 175.520 174.900 0.295 0.000 1.224 120 G CA -0.255 44.954 45.100 0.182 0.000 0.891 120 G HN 0.455 nan 8.290 nan 0.000 0.561 121 Q N -0.204 119.746 119.800 0.249 0.000 2.403 121 Q HA 0.208 4.547 4.340 -0.001 0.000 0.203 121 Q C 1.296 177.448 176.000 0.254 0.000 0.932 121 Q CA 0.790 56.755 55.803 0.269 0.000 0.945 121 Q CB 0.066 28.901 28.738 0.162 0.000 1.045 121 Q HN 1.191 nan 8.270 nan 0.000 0.511 122 G N 0.442 109.350 108.800 0.179 0.000 2.690 122 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 122 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 122 G C -0.783 174.102 174.900 -0.025 0.000 1.277 122 G CA -0.177 44.842 45.100 -0.135 0.000 0.799 122 G HN 0.104 nan 8.290 nan 0.000 0.613 123 T N 0.403 114.959 114.554 0.003 0.000 2.937 123 T HA 0.522 4.872 4.350 -0.001 0.000 0.297 123 T C -0.184 174.542 174.700 0.044 0.000 0.991 123 T CA -0.413 61.709 62.100 0.037 0.000 0.990 123 T CB 1.048 69.958 68.868 0.070 0.000 0.991 123 T HN 1.564 nan 8.240 nan 0.000 0.440 124 L N 6.943 128.176 121.223 0.016 0.000 2.477 124 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 124 L C -0.689 176.200 176.870 0.032 0.000 1.157 124 L CA 0.386 55.246 54.840 0.035 0.000 0.889 124 L CB 0.329 42.386 42.059 -0.002 0.000 1.158 124 L HN 0.453 nan 8.230 nan 0.000 0.473 125 V N 4.935 124.904 119.914 0.092 0.000 2.370 125 V HA 0.464 4.583 4.120 -0.001 0.000 0.283 125 V C 0.179 176.319 176.094 0.077 0.000 1.023 125 V CA -0.460 61.854 62.300 0.023 0.000 0.857 125 V CB 1.496 33.253 31.823 -0.110 0.000 0.985 125 V HN 0.861 nan 8.190 nan 0.000 0.443 126 T N 4.602 119.179 114.554 0.038 0.000 2.786 126 T HA 0.502 4.851 4.350 -0.001 0.000 0.283 126 T C -0.377 174.380 174.700 0.095 0.000 0.992 126 T CA -0.373 61.766 62.100 0.065 0.000 0.954 126 T CB 1.502 70.371 68.868 0.001 0.000 0.934 126 T HN 0.315 nan 8.240 nan 0.000 0.440 127 V N 3.251 123.242 119.914 0.127 0.000 2.347 127 V HA 0.774 4.893 4.120 -0.001 0.000 0.280 127 V C 0.087 176.277 176.094 0.161 0.000 1.021 127 V CA -0.362 62.010 62.300 0.121 0.000 0.847 127 V CB 1.143 33.029 31.823 0.105 0.000 0.990 127 V HN 0.924 nan 8.190 nan 0.000 0.444 128 S N 2.403 118.203 115.700 0.168 0.000 2.556 128 S HA 0.313 4.782 4.470 -0.001 0.000 0.280 128 S C 0.765 175.428 174.600 0.106 0.000 1.141 128 S CA 0.107 58.414 58.200 0.178 0.000 0.883 128 S CB 2.050 65.492 63.200 0.404 0.000 1.103 128 S HN 0.910 nan 8.310 nan 0.000 0.453 129 S N 2.388 118.104 115.700 0.026 0.000 2.496 129 S HA 0.302 4.771 4.470 -0.001 0.000 0.224 129 S C 0.973 175.544 174.600 -0.048 0.000 0.996 129 S CA 0.400 58.596 58.200 -0.005 0.000 0.927 129 S CB -0.379 62.806 63.200 -0.026 0.000 0.774 129 S HN 1.237 nan 8.310 nan 0.000 0.524 130 A N 2.116 124.842 122.820 -0.156 0.000 2.548 130 A HA 0.459 4.779 4.320 -0.001 0.000 0.247 130 A C 0.602 178.144 177.584 -0.070 0.000 1.067 130 A CA -0.223 51.622 52.037 -0.321 0.000 0.757 130 A CB -0.125 18.250 19.000 -1.042 0.000 0.996 130 A HN 0.362 nan 8.150 nan 0.000 0.504 131 S N 1.040 116.725 115.700 -0.026 0.000 2.579 131 S HA 0.347 4.816 4.470 -0.001 0.000 0.275 131 S C 1.050 175.773 174.600 0.206 0.000 1.345 131 S CA 0.246 58.496 58.200 0.084 0.000 1.031 131 S CB 0.409 63.637 63.200 0.047 0.000 0.892 131 S HN 1.060 nan 8.310 nan 0.000 0.529 132 T N 0.879 115.574 114.554 0.234 0.000 2.940 132 T HA 0.321 4.671 4.350 -0.001 0.000 0.309 132 T C -0.412 174.442 174.700 0.257 0.000 1.056 132 T CA -0.334 61.944 62.100 0.296 0.000 1.137 132 T CB 0.190 69.179 68.868 0.203 0.000 0.976 132 T HN 0.558 nan 8.240 nan 0.000 0.547 133 K N 1.782 122.380 120.400 0.330 0.000 2.565 133 K HA 0.489 4.809 4.320 -0.001 0.000 0.251 133 K C 0.094 176.816 176.600 0.202 0.000 0.956 133 K CA -0.732 55.690 56.287 0.225 0.000 0.809 133 K CB 1.659 34.261 32.500 0.170 0.000 1.267 133 K HN 0.953 nan 8.250 nan 0.000 0.438 134 G N 3.736 112.629 108.800 0.155 0.000 2.503 134 G HA2 0.337 4.296 3.960 -0.001 0.000 0.257 134 G HA3 0.337 4.296 3.960 -0.001 0.000 0.257 134 G C -2.421 172.466 174.900 -0.022 0.000 1.214 134 G CA -0.944 44.198 45.100 0.070 0.000 0.839 134 G HN 0.381 nan 8.290 nan 0.000 0.559 135 P HA 0.201 nan 4.420 nan 0.000 0.274 135 P C -0.239 176.990 177.300 -0.119 0.000 1.231 135 P CA -0.314 62.741 63.100 -0.074 0.000 0.790 135 P CB 1.329 32.908 31.700 -0.202 0.000 0.951 136 S N 0.465 116.072 115.700 -0.155 0.000 2.562 136 S HA 0.356 4.825 4.470 -0.001 0.000 0.275 136 S C -0.030 174.193 174.600 -0.629 0.000 1.281 136 S CA -0.522 57.432 58.200 -0.410 0.000 1.045 136 S CB 0.504 63.429 63.200 -0.458 0.000 0.962 136 S HN 0.209 nan 8.310 nan 0.000 0.503 137 V N 4.383 123.867 119.914 -0.716 0.000 2.409 137 V HA 0.548 4.667 4.120 -0.001 0.000 0.291 137 V C -1.136 174.604 176.094 -0.589 0.000 1.020 137 V CA -0.579 61.407 62.300 -0.523 0.000 0.848 137 V CB 0.692 32.349 31.823 -0.277 0.000 0.990 137 V HN 0.710 nan 8.190 nan 0.000 0.430 138 F N 5.581 125.549 119.950 0.029 0.000 2.546 138 F HA 0.649 5.176 4.527 -0.000 0.000 0.320 138 F C -2.249 173.586 175.800 0.058 0.000 1.076 138 F CA -2.986 55.038 58.000 0.040 0.000 0.928 138 F CB 2.042 41.068 39.000 0.044 0.000 1.189 138 F HN 0.269 nan 8.300 nan 0.000 0.465 139 P HA 0.199 nan 4.420 nan 0.000 0.276 139 P C -0.838 176.574 177.300 0.187 0.000 1.235 139 P CA -0.059 63.159 63.100 0.197 0.000 0.772 139 P CB 1.023 32.821 31.700 0.163 0.000 0.871 140 L N 2.880 124.217 121.223 0.191 0.000 2.315 140 L HA 0.394 4.734 4.340 -0.001 0.000 0.278 140 L C 1.012 177.953 176.870 0.119 0.000 1.088 140 L CA -0.742 54.186 54.840 0.147 0.000 0.899 140 L CB 0.317 42.469 42.059 0.154 0.000 1.277 140 L HN 0.368 nan 8.230 nan 0.000 0.431 141 A N 5.549 128.426 122.820 0.095 0.000 2.440 141 A HA 0.554 4.874 4.320 -0.001 0.000 0.251 141 A C -1.782 175.828 177.584 0.044 0.000 1.089 141 A CA -0.942 51.141 52.037 0.076 0.000 0.779 141 A CB -0.285 18.757 19.000 0.070 0.000 1.022 141 A HN 0.451 nan 8.150 nan 0.000 0.492 152 A N 2.207 124.989 122.820 -0.063 0.000 2.317 152 A HA 0.944 5.264 4.320 -0.001 0.000 0.327 152 A C 0.178 177.692 177.584 -0.117 0.000 1.178 152 A CA -0.610 51.382 52.037 -0.075 0.000 0.817 152 A CB 0.898 19.854 19.000 -0.074 0.000 1.189 152 A HN 1.224 nan 8.150 nan 0.000 0.489 153 A N 1.758 124.524 122.820 -0.089 0.000 2.301 153 A HA 0.754 5.074 4.320 -0.001 0.000 0.312 153 A C -0.337 177.180 177.584 -0.110 0.000 1.182 153 A CA -0.332 51.643 52.037 -0.103 0.000 0.826 153 A CB 0.146 19.123 19.000 -0.038 0.000 1.134 153 A HN 1.934 nan 8.150 nan 0.000 0.501 154 L N -0.274 120.847 121.223 -0.170 0.000 2.491 154 L HA 1.078 5.418 4.340 -0.001 0.000 0.254 154 L C -0.057 176.768 176.870 -0.076 0.000 1.048 154 L CA -0.094 54.678 54.840 -0.114 0.000 0.855 154 L CB 1.580 43.538 42.059 -0.169 0.000 1.466 154 L HN 1.247 nan 8.230 nan 0.000 0.409 155 G N -1.199 107.687 108.800 0.144 0.000 2.490 155 G HA2 0.545 4.504 3.960 -0.001 0.000 0.308 155 G HA3 0.545 4.504 3.960 -0.001 0.000 0.308 155 G C -2.029 173.176 174.900 0.508 0.000 1.286 155 G CA -0.330 45.020 45.100 0.416 0.000 0.825 155 G HN 0.803 nan 8.290 nan 0.000 0.479 156 c N -0.134 118.736 118.600 0.449 0.000 2.431 156 c HA 0.608 5.178 4.570 -0.001 0.000 0.321 156 c C -0.132 174.073 174.090 0.192 0.000 1.202 156 c CA -0.610 55.850 56.329 0.218 0.000 1.398 156 c CB 0.561 43.077 42.510 0.010 0.000 2.047 156 c HN 0.767 nan 8.230 nan 0.000 0.465 157 L N 5.009 126.350 121.223 0.197 0.000 2.456 157 L HA 0.364 4.704 4.340 -0.001 0.000 0.277 157 L C -0.163 176.780 176.870 0.121 0.000 1.124 157 L CA 0.600 55.562 54.840 0.204 0.000 0.880 157 L CB 0.449 42.681 42.059 0.288 0.000 1.192 157 L HN 0.551 nan 8.230 nan 0.000 0.463 158 V N 6.413 126.390 119.914 0.105 0.000 2.284 158 V HA 0.329 4.448 4.120 -0.001 0.000 0.260 158 V C 0.325 176.526 176.094 0.178 0.000 1.084 158 V CA -0.531 61.791 62.300 0.037 0.000 0.894 158 V CB 0.114 31.916 31.823 -0.035 0.000 1.119 158 V HN 0.718 nan 8.190 nan 0.000 0.484 159 K N 2.908 123.396 120.400 0.147 0.000 2.207 159 K HA 0.427 4.747 4.320 -0.001 0.000 0.255 159 K C -0.764 175.967 176.600 0.217 0.000 0.941 159 K CA -0.552 55.873 56.287 0.230 0.000 0.825 159 K CB 1.045 33.721 32.500 0.292 0.000 1.119 159 K HN 0.596 nan 8.250 nan 0.000 0.430 160 D N 2.385 122.898 120.400 0.189 0.000 3.026 160 D HA -0.208 4.432 4.640 -0.001 0.000 0.248 160 D C -1.273 175.119 176.300 0.153 0.000 1.100 160 D CA 1.176 55.243 54.000 0.113 0.000 0.855 160 D CB -1.370 39.493 40.800 0.104 0.000 1.011 160 D HN 0.515 nan 8.370 nan 0.000 0.423 161 Y N -1.395 118.940 120.300 0.058 0.000 2.605 161 Y HA 0.832 5.381 4.550 -0.001 0.000 0.343 161 Y C -1.218 174.830 175.900 0.248 0.000 1.036 161 Y CA -1.719 56.368 58.100 -0.022 0.000 1.065 161 Y CB 1.640 39.888 38.460 -0.354 0.000 1.288 161 Y HN -0.020 nan 8.280 nan 0.000 0.481 162 F N 2.854 122.916 119.950 0.187 0.000 2.654 162 F HA 0.601 5.128 4.527 -0.001 0.000 0.314 162 F C -2.918 173.133 175.800 0.418 0.000 1.116 162 F CA -1.938 56.230 58.000 0.281 0.000 1.017 162 F CB 2.318 41.398 39.000 0.133 0.000 1.285 162 F HN 0.460 nan 8.300 nan 0.000 0.448 163 P HA 0.183 nan 4.420 nan 0.000 0.302 163 P C -0.795 176.492 177.300 -0.021 0.000 1.307 163 P CA -0.199 62.497 63.100 -0.674 0.000 0.754 163 P CB 0.803 32.112 31.700 -0.652 0.000 1.298 164 E N 0.259 120.303 120.200 -0.260 0.000 2.438 164 E HA 0.104 4.454 4.350 -0.001 0.000 0.261 164 E C -1.756 174.809 176.600 -0.058 0.000 1.103 164 E CA -0.560 55.746 56.400 -0.156 0.000 0.959 164 E CB -0.504 28.983 29.700 -0.355 0.000 0.958 164 E HN 0.425 nan 8.360 nan 0.000 0.447 165 P HA 0.301 nan 4.420 nan 0.000 0.288 165 P C -0.903 176.424 177.300 0.045 0.000 1.300 165 P CA -0.630 62.473 63.100 0.004 0.000 0.910 165 P CB 1.411 33.092 31.700 -0.033 0.000 1.256 166 V N -2.670 117.222 119.914 -0.035 0.000 2.815 166 V HA 0.863 4.982 4.120 -0.001 0.000 0.314 166 V C -0.060 175.980 176.094 -0.091 0.000 1.064 166 V CA -0.720 61.502 62.300 -0.130 0.000 0.952 166 V CB 1.170 32.741 31.823 -0.419 0.000 1.020 166 V HN 0.779 nan 8.190 nan 0.000 0.439 167 T N 0.217 114.718 114.554 -0.088 0.000 2.855 167 T HA 0.831 5.181 4.350 -0.001 0.000 0.281 167 T C -0.660 173.986 174.700 -0.090 0.000 1.007 167 T CA -0.697 61.364 62.100 -0.065 0.000 1.009 167 T CB 1.596 70.433 68.868 -0.051 0.000 0.983 167 T HN 0.917 nan 8.240 nan 0.000 0.455 168 V N 1.971 121.842 119.914 -0.071 0.000 2.588 168 V HA 0.739 4.858 4.120 -0.001 0.000 0.304 168 V C 0.029 176.068 176.094 -0.091 0.000 1.042 168 V CA -0.816 61.413 62.300 -0.119 0.000 0.877 168 V CB 1.766 33.523 31.823 -0.109 0.000 0.996 168 V HN 1.105 nan 8.190 nan 0.000 0.425 169 S N 2.866 118.464 115.700 -0.170 0.000 2.568 169 S HA 0.795 5.264 4.470 -0.001 0.000 0.302 169 S C -1.861 172.605 174.600 -0.223 0.000 1.082 169 S CA -0.458 57.686 58.200 -0.093 0.000 1.009 169 S CB 1.221 64.378 63.200 -0.071 0.000 1.069 169 S HN 0.582 nan 8.310 nan 0.000 0.500 170 W N 2.260 123.566 121.300 0.010 0.000 2.656 170 W HA 0.451 5.110 4.660 -0.001 0.000 0.327 170 W C 0.120 176.661 176.519 0.038 0.000 1.041 170 W CA -0.471 56.894 57.345 0.034 0.000 1.229 170 W CB 0.904 30.389 29.460 0.042 0.000 1.397 170 W HN 0.775 nan 8.180 nan 0.000 0.479 171 N N 1.999 120.862 118.700 0.271 0.000 2.707 171 N HA -0.239 4.500 4.740 -0.001 0.000 0.253 171 N C 0.025 175.586 175.510 0.084 0.000 0.998 171 N CA 1.731 54.875 53.050 0.155 0.000 0.751 171 N CB -1.648 36.938 38.487 0.165 0.000 0.920 171 N HN 0.516 nan 8.380 nan 0.000 0.539 172 S N -2.515 113.213 115.700 0.047 0.000 3.682 172 S HA -0.111 4.358 4.470 -0.001 0.000 0.354 172 S C 1.385 176.003 174.600 0.032 0.000 1.034 172 S CA 1.723 59.934 58.200 0.020 0.000 1.084 172 S CB -1.578 61.628 63.200 0.009 0.000 0.903 172 S HN 1.563 nan 8.310 nan 0.000 0.470 173 G N -0.420 108.412 108.800 0.052 0.000 2.205 173 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.261 173 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.261 173 G C 0.972 175.908 174.900 0.060 0.000 0.980 173 G CA 1.002 46.134 45.100 0.053 0.000 0.632 173 G HN 1.705 nan 8.290 nan 0.000 0.533 174 A N -0.738 122.123 122.820 0.067 0.000 1.898 174 A HA 0.490 4.810 4.320 -0.001 0.000 0.216 174 A C 1.338 178.965 177.584 0.071 0.000 1.181 174 A CA 1.753 53.824 52.037 0.058 0.000 0.620 174 A CB -0.031 18.999 19.000 0.050 0.000 0.819 174 A HN 1.309 nan 8.150 nan 0.000 0.442 175 L N 1.270 122.563 121.223 0.116 0.000 2.259 175 L HA 0.417 4.757 4.340 -0.001 0.000 0.288 175 L C 0.961 177.890 176.870 0.099 0.000 1.051 175 L CA 0.933 55.843 54.840 0.116 0.000 0.824 175 L CB 1.046 43.216 42.059 0.185 0.000 1.206 175 L HN 0.354 nan 8.230 nan 0.000 0.429 176 T N -0.892 113.683 114.554 0.036 0.000 3.028 176 T HA 0.168 4.518 4.350 -0.001 0.000 0.250 176 T C 0.861 175.529 174.700 -0.053 0.000 0.979 176 T CA 0.213 62.319 62.100 0.011 0.000 1.004 176 T CB -0.124 68.754 68.868 0.015 0.000 1.120 176 T HN 0.433 nan 8.240 nan 0.000 0.482 177 S N 0.879 116.543 115.700 -0.059 0.000 2.510 177 S HA 0.456 4.925 4.470 -0.001 0.000 0.279 177 S C 1.534 176.037 174.600 -0.161 0.000 1.284 177 S CA 0.654 58.800 58.200 -0.090 0.000 1.059 177 S CB -0.310 62.857 63.200 -0.056 0.000 0.901 177 S HN 1.267 nan 8.310 nan 0.000 0.491 178 G N 2.994 111.662 108.800 -0.220 0.000 2.162 178 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 178 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 178 G C 0.095 174.689 174.900 -0.509 0.000 0.976 178 G CA 0.166 45.073 45.100 -0.321 0.000 0.655 178 G HN 0.876 nan 8.290 nan 0.000 0.533 179 V N 2.484 122.119 119.914 -0.464 0.000 2.530 179 V HA 0.472 4.592 4.120 -0.001 0.000 0.282 179 V C 0.180 175.939 176.094 -0.557 0.000 1.048 179 V CA -0.469 61.581 62.300 -0.416 0.000 0.997 179 V CB 1.228 32.955 31.823 -0.161 0.000 0.987 179 V HN 0.352 nan 8.190 nan 0.000 0.477 180 H N 2.370 121.352 119.070 -0.145 0.000 2.800 180 H HA 0.362 4.918 4.556 -0.000 0.000 0.322 180 H C -0.298 174.852 175.328 -0.298 0.000 0.979 180 H CA -0.482 55.393 56.048 -0.287 0.000 1.277 180 H CB 1.690 31.186 29.762 -0.443 0.000 1.484 180 H HN 0.524 nan 8.280 nan 0.000 0.512 181 T N 5.123 119.619 114.554 -0.097 0.000 2.753 181 T HA 0.243 4.593 4.350 -0.001 0.000 0.297 181 T C 0.378 175.028 174.700 -0.085 0.000 0.981 181 T CA -0.466 61.628 62.100 -0.010 0.000 0.956 181 T CB -0.202 68.709 68.868 0.071 0.000 0.936 181 T HN 0.172 nan 8.240 nan 0.000 0.463 182 F N 4.317 124.344 119.950 0.128 0.000 2.429 182 F HA 0.322 4.849 4.527 -0.000 0.000 0.348 182 F C -1.587 174.270 175.800 0.096 0.000 1.109 182 F CA -2.306 55.755 58.000 0.102 0.000 1.232 182 F CB 0.009 39.069 39.000 0.099 0.000 1.157 182 F HN 0.342 nan 8.300 nan 0.000 0.564 183 P HA 0.068 nan 4.420 nan 0.000 0.264 183 P C -0.754 176.673 177.300 0.211 0.000 1.183 183 P CA -0.189 63.023 63.100 0.187 0.000 0.763 183 P CB 0.305 32.096 31.700 0.152 0.000 0.807 184 A N 3.315 126.246 122.820 0.184 0.000 2.531 184 A HA 0.359 4.679 4.320 -0.001 0.000 0.236 184 A C 0.297 178.034 177.584 0.254 0.000 1.062 184 A CA 0.024 52.199 52.037 0.230 0.000 0.760 184 A CB -0.350 18.742 19.000 0.152 0.000 0.995 184 A HN 0.471 nan 8.150 nan 0.000 0.501 185 V N 1.079 121.153 119.914 0.267 0.000 2.604 185 V HA 0.662 4.781 4.120 -0.001 0.000 0.305 185 V C -0.274 175.916 176.094 0.159 0.000 1.043 185 V CA -1.166 61.258 62.300 0.206 0.000 0.888 185 V CB 1.323 33.212 31.823 0.110 0.000 0.995 185 V HN 0.806 nan 8.190 nan 0.000 0.429 186 L N 3.924 125.166 121.223 0.031 0.000 2.360 186 L HA 0.418 4.758 4.340 -0.001 0.000 0.276 186 L C 0.473 177.268 176.870 -0.125 0.000 1.121 186 L CA 0.798 55.495 54.840 -0.238 0.000 0.845 186 L CB 0.701 42.591 42.059 -0.282 0.000 1.143 186 L HN 0.891 nan 8.230 nan 0.000 0.452 187 Q N 1.592 121.308 119.800 -0.139 0.000 2.249 187 Q HA 0.228 4.568 4.340 -0.001 0.000 0.226 187 Q C 1.311 177.257 176.000 -0.090 0.000 0.983 187 Q CA 0.236 55.991 55.803 -0.080 0.000 0.930 187 Q CB 0.918 29.623 28.738 -0.055 0.000 1.193 187 Q HN 0.802 nan 8.270 nan 0.000 0.508 188 S N -0.562 115.101 115.700 -0.061 0.000 2.440 188 S HA -0.215 4.255 4.470 -0.001 0.000 0.238 188 S C 1.810 176.366 174.600 -0.074 0.000 1.010 188 S CA 1.330 59.495 58.200 -0.059 0.000 0.972 188 S CB -0.458 62.718 63.200 -0.041 0.000 0.774 188 S HN 0.688 nan 8.310 nan 0.000 0.501 189 S N 1.138 116.790 115.700 -0.079 0.000 2.474 189 S HA 0.272 4.742 4.470 -0.001 0.000 0.235 189 S C 1.777 176.293 174.600 -0.140 0.000 0.997 189 S CA 0.802 58.948 58.200 -0.091 0.000 0.949 189 S CB -0.985 62.172 63.200 -0.072 0.000 0.766 189 S HN 1.515 nan 8.310 nan 0.000 0.517 190 G N 0.395 109.090 108.800 -0.173 0.000 2.157 190 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.248 190 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.248 190 G C -0.140 174.569 174.900 -0.318 0.000 0.979 190 G CA 0.313 45.261 45.100 -0.252 0.000 0.650 190 G HN 0.563 nan 8.290 nan 0.000 0.529 191 L N 0.140 121.218 121.223 -0.242 0.000 2.317 191 L HA 0.623 4.962 4.340 -0.001 0.000 0.281 191 L C 0.587 177.280 176.870 -0.294 0.000 1.024 191 L CA -1.538 53.189 54.840 -0.188 0.000 0.810 191 L CB 0.922 42.930 42.059 -0.085 0.000 1.240 191 L HN 0.070 nan 8.230 nan 0.000 0.427 192 Y N 1.034 121.162 120.300 -0.287 0.000 2.379 192 Y HA 0.290 4.840 4.550 -0.001 0.000 0.337 192 Y C 0.748 176.418 175.900 -0.383 0.000 1.238 192 Y CA 0.420 58.233 58.100 -0.478 0.000 1.405 192 Y CB 1.216 39.102 38.460 -0.957 0.000 1.310 192 Y HN 0.499 nan 8.280 nan 0.000 0.569 193 S N 2.462 118.215 115.700 0.088 0.000 2.541 193 S HA 0.809 5.279 4.470 -0.001 0.000 0.271 193 S C -1.777 172.992 174.600 0.282 0.000 1.133 193 S CA -0.694 57.642 58.200 0.228 0.000 0.876 193 S CB 0.643 63.933 63.200 0.150 0.000 1.105 193 S HN 0.607 nan 8.310 nan 0.000 0.470 194 L N 0.901 122.316 121.223 0.319 0.000 2.540 194 L HA 0.910 5.249 4.340 -0.001 0.000 0.256 194 L C -0.845 176.168 176.870 0.238 0.000 1.001 194 L CA -0.436 54.565 54.840 0.269 0.000 0.843 194 L CB 1.548 43.784 42.059 0.295 0.000 1.436 194 L HN 0.433 nan 8.230 nan 0.000 0.410 195 S N 0.284 116.145 115.700 0.269 0.000 2.568 195 S HA 0.806 5.275 4.470 -0.001 0.000 0.302 195 S C -0.829 174.014 174.600 0.404 0.000 1.082 195 S CA -0.581 57.796 58.200 0.295 0.000 1.009 195 S CB 1.655 65.007 63.200 0.253 0.000 1.069 195 S HN 0.851 nan 8.310 nan 0.000 0.500 196 S N 1.717 117.635 115.700 0.363 0.000 2.502 196 S HA 0.731 5.200 4.470 -0.001 0.000 0.304 196 S C -0.621 174.267 174.600 0.479 0.000 1.097 196 S CA -0.639 57.808 58.200 0.411 0.000 1.045 196 S CB 0.456 63.906 63.200 0.418 0.000 1.019 196 S HN 0.695 nan 8.310 nan 0.000 0.481 197 V N 2.503 122.605 119.914 0.314 0.000 2.960 197 V HA 1.001 5.121 4.120 -0.001 0.000 0.315 197 V C -0.666 175.306 176.094 -0.203 0.000 1.087 197 V CA -0.702 61.668 62.300 0.117 0.000 0.982 197 V CB 1.547 33.488 31.823 0.197 0.000 1.039 197 V HN 0.736 nan 8.190 nan 0.000 0.437 198 V N 2.524 122.180 119.914 -0.430 0.000 2.817 198 V HA 0.728 4.848 4.120 -0.001 0.000 0.303 198 V C -0.092 175.749 176.094 -0.422 0.000 1.151 198 V CA 0.526 62.494 62.300 -0.553 0.000 0.929 198 V CB 2.550 33.804 31.823 -0.949 0.000 1.030 198 V HN 1.464 nan 8.190 nan 0.000 0.427 199 T N 4.053 118.428 114.554 -0.298 0.000 2.875 199 T HA 0.841 5.191 4.350 -0.001 0.000 0.284 199 T C -0.262 174.298 174.700 -0.233 0.000 0.995 199 T CA -0.077 61.888 62.100 -0.224 0.000 1.060 199 T CB 1.479 70.276 68.868 -0.119 0.000 0.967 199 T HN 1.610 nan 8.240 nan 0.000 0.476 200 V N -1.344 118.441 119.914 -0.214 0.000 3.165 200 V HA 0.814 4.934 4.120 -0.001 0.000 0.309 200 V C -3.215 172.831 176.094 -0.080 0.000 1.267 200 V CA -3.180 59.025 62.300 -0.158 0.000 1.067 200 V CB 1.124 32.793 31.823 -0.257 0.000 1.082 200 V HN 0.661 nan 8.190 nan 0.000 0.451 201 P HA 0.242 nan 4.420 nan 0.000 0.268 201 P C 0.770 178.073 177.300 0.006 0.000 1.204 201 P CA 0.416 63.516 63.100 0.000 0.000 0.768 201 P CB 1.140 32.854 31.700 0.024 0.000 0.842 202 S N 2.075 117.774 115.700 -0.002 0.000 2.399 202 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 202 S C 1.757 176.372 174.600 0.025 0.000 1.022 202 S CA 1.778 59.981 58.200 0.005 0.000 0.983 202 S CB -0.622 62.578 63.200 -0.001 0.000 0.803 202 S HN 0.607 nan 8.310 nan 0.000 0.480 203 S N 0.862 116.577 115.700 0.026 0.000 2.481 203 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 203 S C 1.731 176.358 174.600 0.045 0.000 0.996 203 S CA 0.996 59.214 58.200 0.030 0.000 0.942 203 S CB -0.468 62.745 63.200 0.021 0.000 0.768 203 S HN 0.601 nan 8.310 nan 0.000 0.520 204 S N 1.006 116.747 115.700 0.069 0.000 2.603 204 S HA 0.267 4.737 4.470 -0.001 0.000 0.220 204 S C 1.516 176.200 174.600 0.139 0.000 0.967 204 S CA -0.176 58.082 58.200 0.097 0.000 0.920 204 S CB -0.640 62.644 63.200 0.140 0.000 0.773 204 S HN 0.514 nan 8.310 nan 0.000 0.529 205 L N 0.932 122.233 121.223 0.131 0.000 2.095 205 L HA 0.134 4.474 4.340 -0.001 0.000 0.204 205 L C 2.883 179.816 176.870 0.106 0.000 1.080 205 L CA 1.144 56.079 54.840 0.158 0.000 0.759 205 L CB -1.061 41.059 42.059 0.101 0.000 0.914 205 L HN 0.541 nan 8.230 nan 0.000 0.439 206 G N -0.771 108.068 108.800 0.065 0.000 2.471 206 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 206 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 206 G C 1.582 176.498 174.900 0.028 0.000 1.125 206 G CA 1.429 46.555 45.100 0.043 0.000 0.775 206 G HN 0.473 nan 8.290 nan 0.000 0.548 207 T N -4.254 110.311 114.554 0.019 0.000 2.987 207 T HA 0.275 4.625 4.350 -0.001 0.000 0.248 207 T C 0.951 175.622 174.700 -0.049 0.000 0.997 207 T CA -0.123 61.972 62.100 -0.008 0.000 1.013 207 T CB 0.301 69.166 68.868 -0.005 0.000 1.077 207 T HN 0.153 nan 8.240 nan 0.000 0.483 208 Q N 1.484 121.232 119.800 -0.087 0.000 2.245 208 Q HA 0.457 4.797 4.340 -0.001 0.000 0.256 208 Q C -1.046 174.717 176.000 -0.395 0.000 0.942 208 Q CA -0.327 55.330 55.803 -0.244 0.000 0.896 208 Q CB 1.752 30.300 28.738 -0.317 0.000 1.272 208 Q HN 0.269 nan 8.270 nan 0.000 0.442 209 T N 3.092 117.417 114.554 -0.382 0.000 2.806 209 T HA 0.364 4.713 4.350 -0.001 0.000 0.290 209 T C -1.183 173.264 174.700 -0.420 0.000 0.966 209 T CA -0.017 61.926 62.100 -0.262 0.000 1.060 209 T CB 0.120 68.925 68.868 -0.105 0.000 0.927 209 T HN 0.275 nan 8.240 nan 0.000 0.485 210 Y N 2.484 122.861 120.300 0.129 0.000 2.326 210 Y HA 0.598 5.148 4.550 -0.000 0.000 0.331 210 Y C -0.079 176.000 175.900 0.298 0.000 0.962 210 Y CA -1.215 57.027 58.100 0.236 0.000 1.167 210 Y CB 0.959 39.539 38.460 0.201 0.000 1.148 210 Y HN 0.473 nan 8.280 nan 0.000 0.463 211 I N 3.665 124.492 120.570 0.428 0.000 2.478 211 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 211 I C -0.602 175.437 176.117 -0.131 0.000 1.042 211 I CA -0.875 60.511 61.300 0.143 0.000 1.067 211 I CB 1.421 39.449 38.000 0.047 0.000 1.233 211 I HN 0.658 nan 8.210 nan 0.000 0.431 212 c N 2.923 121.125 118.600 -0.664 0.000 2.514 212 c HA 0.557 5.126 4.570 -0.001 0.000 0.392 212 c C -0.029 173.740 174.090 -0.535 0.000 1.294 212 c CA -0.726 54.902 56.329 -1.170 0.000 1.957 212 c CB -0.820 40.818 42.510 -1.453 0.000 2.541 212 c HN 0.834 nan 8.230 nan 0.000 0.569 213 N N 2.228 120.663 118.700 -0.441 0.000 2.511 213 N HA 0.530 5.270 4.740 -0.001 0.000 0.249 213 N C -1.021 174.351 175.510 -0.230 0.000 0.971 213 N CA -0.518 52.384 53.050 -0.247 0.000 0.938 213 N CB 1.599 39.994 38.487 -0.154 0.000 1.131 213 N HN 0.626 nan 8.380 nan 0.000 0.505 214 V N 1.966 121.758 119.914 -0.203 0.000 2.394 214 V HA 0.390 4.510 4.120 -0.001 0.000 0.282 214 V C -0.193 175.825 176.094 -0.128 0.000 1.031 214 V CA -0.696 61.495 62.300 -0.181 0.000 0.881 214 V CB 1.235 32.938 31.823 -0.200 0.000 0.982 214 V HN 0.667 nan 8.190 nan 0.000 0.451 215 N N 2.500 121.134 118.700 -0.110 0.000 2.442 215 N HA 0.274 5.013 4.740 -0.001 0.000 0.274 215 N C -1.002 174.482 175.510 -0.043 0.000 1.002 215 N CA -0.423 52.585 53.050 -0.071 0.000 0.910 215 N CB 1.096 39.543 38.487 -0.067 0.000 1.244 215 N HN 0.843 nan 8.380 nan 0.000 0.492 216 H N 2.738 121.726 119.070 -0.137 0.000 2.632 216 H HA 0.101 4.656 4.556 -0.000 0.000 0.258 216 H C 0.647 175.935 175.328 -0.066 0.000 1.278 216 H CA -0.175 55.795 56.048 -0.130 0.000 1.352 216 H CB 0.869 30.539 29.762 -0.152 0.000 1.418 216 H HN 0.415 nan 8.280 nan 0.000 0.513 217 K N 3.821 124.066 120.400 -0.259 0.000 2.074 217 K HA -0.058 4.261 4.320 -0.001 0.000 0.209 217 K C -1.231 175.196 176.600 -0.288 0.000 1.048 217 K CA 1.539 57.697 56.287 -0.214 0.000 0.926 217 K CB -0.970 31.442 32.500 -0.147 0.000 0.713 217 K HN 0.549 nan 8.250 nan 0.000 0.444 218 P HA -0.111 nan 4.420 nan 0.000 0.216 218 P C 1.423 178.607 177.300 -0.192 0.000 1.150 218 P CA 2.054 64.953 63.100 -0.335 0.000 0.843 218 P CB -0.158 31.317 31.700 -0.374 0.000 0.787 219 S N -2.666 112.909 115.700 -0.209 0.000 2.556 219 S HA 0.129 4.598 4.470 -0.001 0.000 0.216 219 S C 0.839 175.462 174.600 0.038 0.000 0.970 219 S CA 0.133 58.374 58.200 0.068 0.000 0.912 219 S CB -1.140 62.259 63.200 0.332 0.000 0.790 219 S HN 0.037 nan 8.310 nan 0.000 0.504 220 N N 0.898 119.580 118.700 -0.030 0.000 2.740 220 N HA -0.150 4.589 4.740 -0.001 0.000 0.248 220 N C -1.198 174.315 175.510 0.006 0.000 1.062 220 N CA 1.134 54.172 53.050 -0.020 0.000 0.704 220 N CB -1.892 36.588 38.487 -0.011 0.000 0.968 220 N HN 0.505 nan 8.380 nan 0.000 0.547 221 T N 1.423 115.995 114.554 0.029 0.000 2.758 221 T HA 0.363 4.712 4.350 -0.001 0.000 0.285 221 T C 0.018 174.717 174.700 -0.001 0.000 0.981 221 T CA -0.505 61.615 62.100 0.033 0.000 0.965 221 T CB 1.214 70.129 68.868 0.079 0.000 0.927 221 T HN 0.097 nan 8.240 nan 0.000 0.448 222 K N 2.576 122.963 120.400 -0.023 0.000 2.323 222 K HA 0.700 5.020 4.320 -0.001 0.000 0.259 222 K C -1.176 175.391 176.600 -0.056 0.000 0.947 222 K CA -0.754 55.506 56.287 -0.045 0.000 0.819 222 K CB 2.033 34.507 32.500 -0.042 0.000 1.109 222 K HN 0.296 nan 8.250 nan 0.000 0.429 223 V N 2.801 122.666 119.914 -0.082 0.000 2.638 223 V HA 0.281 4.401 4.120 -0.001 0.000 0.306 223 V C -0.928 175.098 176.094 -0.115 0.000 1.052 223 V CA -1.012 61.232 62.300 -0.094 0.000 0.885 223 V CB 2.075 33.828 31.823 -0.117 0.000 0.999 223 V HN 0.722 nan 8.190 nan 0.000 0.424 224 D N 3.350 123.692 120.400 -0.097 0.000 2.278 224 D HA 0.549 5.189 4.640 -0.001 0.000 0.245 224 D C -0.547 175.700 176.300 -0.090 0.000 1.052 224 D CA -0.557 53.379 54.000 -0.107 0.000 0.834 224 D CB 2.676 43.431 40.800 -0.075 0.000 1.194 224 D HN 0.442 nan 8.370 nan 0.000 0.481 225 K N 0.702 121.038 120.400 -0.107 0.000 2.507 225 K HA 0.468 4.788 4.320 -0.001 0.000 0.252 225 K C -0.665 175.928 176.600 -0.013 0.000 0.943 225 K CA -0.710 55.543 56.287 -0.056 0.000 0.808 225 K CB 0.932 33.393 32.500 -0.065 0.000 1.142 225 K HN 0.282 nan 8.250 nan 0.000 0.426 226 K N 2.543 122.965 120.400 0.035 0.000 2.339 226 K HA 0.355 4.675 4.320 -0.001 0.000 0.286 226 K C -0.397 176.285 176.600 0.136 0.000 1.050 226 K CA -0.319 56.023 56.287 0.093 0.000 0.956 226 K CB 0.649 33.192 32.500 0.073 0.000 0.990 226 K HN 0.441 nan 8.250 nan 0.000 0.475 227 V N 2.503 122.552 119.914 0.225 0.000 2.304 227 V HA 0.566 4.686 4.120 -0.001 0.000 0.269 227 V C 0.588 176.812 176.094 0.216 0.000 1.036 227 V CA -0.435 62.006 62.300 0.236 0.000 0.840 227 V CB 0.344 32.367 31.823 0.333 0.000 1.036 227 V HN 0.998 nan 8.190 nan 0.000 0.466 228 E N 5.794 126.086 120.200 0.153 0.000 2.212 228 E HA 0.772 5.122 4.350 -0.001 0.000 0.270 228 E C -2.473 174.189 176.600 0.102 0.000 0.956 228 E CA -1.973 54.504 56.400 0.128 0.000 0.825 228 E CB 0.717 30.475 29.700 0.096 0.000 1.167 228 E HN 0.605 nan 8.360 nan 0.000 0.400 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.139 63.100 0.064 0.000 0.800 229 P CB 0.000 31.735 31.700 0.057 0.000 0.726