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 3ddr_1_C DATA FIRST_RESID 1 DATA SEQUENCE PAFSVNYDSS FGGYSIHDYL GQWASTFGXX XXXXXXXXXX NSGGFYGGSL DATA SEQUENCE SGSQYAISST ANQVTAFVAG GNLTYTLFNE PAHTLYGQLD SLSFGDGLSG DATA SEQUENCE GDTSPYSIQV PDVSFGGLNL SSLQAQGHDG VVHQVVYGLM SGDTGALETA DATA SEQUENCE LNGILDDYGL SVNSTFDQVA AATA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.081 0.000 1.155 1 P CA 0.000 63.136 63.100 0.059 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 A N 2.115 124.988 122.820 0.089 0.000 2.402 2 A HA 0.647 4.967 4.320 0.000 0.000 0.291 2 A C -0.690 176.991 177.584 0.161 0.000 1.051 2 A CA -0.746 51.369 52.037 0.131 0.000 0.716 2 A CB 0.810 19.873 19.000 0.106 0.000 1.223 2 A HN 0.459 nan 8.150 nan 0.000 0.425 3 F N 3.376 123.380 119.950 0.091 0.000 2.635 3 F HA 0.312 4.839 4.527 -0.000 0.000 0.379 3 F C 0.969 176.812 175.800 0.071 0.000 1.094 3 F CA 1.958 60.014 58.000 0.094 0.000 1.300 3 F CB 0.653 39.726 39.000 0.123 0.000 1.035 3 F HN 0.789 nan 8.300 nan 0.000 0.581 4 S N 4.091 119.426 115.700 -0.608 0.000 2.998 4 S HA 0.823 5.293 4.470 0.000 0.000 0.321 4 S C -0.768 173.503 174.600 -0.548 0.000 1.171 4 S CA -0.311 57.673 58.200 -0.361 0.000 0.882 4 S CB 1.612 64.708 63.200 -0.173 0.000 1.301 4 S HN 1.534 nan 8.310 nan 0.000 0.629 5 V N 1.439 121.188 119.914 -0.275 0.000 2.882 5 V HA 0.495 4.615 4.120 0.000 0.000 0.259 5 V C -2.268 173.755 176.094 -0.119 0.000 1.667 5 V CA -0.397 61.741 62.300 -0.271 0.000 0.886 5 V CB 1.202 32.908 31.823 -0.195 0.000 1.198 5 V HN 1.127 nan 8.190 nan 0.000 0.473 6 N N 5.069 123.664 118.700 -0.174 0.000 2.443 6 N HA 0.907 5.647 4.740 0.000 0.000 0.293 6 N C -0.991 174.442 175.510 -0.128 0.000 1.159 6 N CA 0.160 53.108 53.050 -0.171 0.000 0.904 6 N CB 1.892 40.271 38.487 -0.179 0.000 1.214 6 N HN 0.927 nan 8.380 nan 0.000 0.513 7 Y N -1.984 118.166 120.300 -0.250 0.000 2.779 7 Y HA 0.426 4.976 4.550 0.000 0.000 0.340 7 Y C -1.362 174.453 175.900 -0.143 0.000 1.252 7 Y CA -1.281 56.631 58.100 -0.313 0.000 1.072 7 Y CB 0.368 38.496 38.460 -0.552 0.000 1.343 7 Y HN 0.278 nan 8.280 nan 0.000 0.450 8 D N 0.251 120.745 120.400 0.157 0.000 2.225 8 D HA 0.259 4.899 4.640 0.000 0.000 0.249 8 D C 0.980 177.390 176.300 0.183 0.000 1.052 8 D CA 0.235 54.314 54.000 0.132 0.000 0.909 8 D CB 1.963 42.895 40.800 0.219 0.000 1.186 8 D HN 0.705 nan 8.370 nan 0.000 0.431 9 S N 0.626 116.351 115.700 0.042 0.000 2.537 9 S HA -0.162 4.308 4.470 0.000 0.000 0.240 9 S C 1.517 176.130 174.600 0.021 0.000 0.981 9 S CA 0.985 59.221 58.200 0.060 0.000 0.948 9 S CB -0.465 62.737 63.200 0.003 0.000 0.759 9 S HN 0.401 nan 8.310 nan 0.000 0.531 10 S N -0.173 115.446 115.700 -0.135 0.000 2.603 10 S HA 0.277 4.747 4.470 0.000 0.000 0.220 10 S C 0.743 175.067 174.600 -0.460 0.000 0.967 10 S CA -0.350 57.639 58.200 -0.352 0.000 0.920 10 S CB -0.708 62.137 63.200 -0.592 0.000 0.773 10 S HN 0.588 nan 8.310 nan 0.000 0.529 11 F N 0.901 120.897 119.950 0.076 0.000 2.746 11 F HA 0.433 4.960 4.527 0.000 0.000 0.320 11 F C 2.238 178.048 175.800 0.017 0.000 1.097 11 F CA -0.466 57.530 58.000 -0.006 0.000 1.195 11 F CB 0.116 38.892 39.000 -0.374 0.000 1.056 11 F HN 0.293 nan 8.300 nan 0.000 0.562 12 G N 0.687 109.622 108.800 0.225 0.000 2.440 12 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 12 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 12 G C 1.933 176.945 174.900 0.187 0.000 1.154 12 G CA 1.107 46.307 45.100 0.167 0.000 0.767 12 G HN 0.464 nan 8.290 nan 0.000 0.552 13 G N -0.247 108.688 108.800 0.225 0.000 2.404 13 G HA2 -0.028 3.932 3.960 0.000 0.000 0.215 13 G HA3 -0.028 3.932 3.960 0.000 0.000 0.215 13 G C 0.617 175.650 174.900 0.222 0.000 1.174 13 G CA -0.068 45.139 45.100 0.178 0.000 0.780 13 G HN 0.403 nan 8.290 nan 0.000 0.537 14 Y N 1.685 122.116 120.300 0.218 0.000 2.805 14 Y HA 0.166 4.716 4.550 0.000 0.000 0.337 14 Y C 1.453 177.489 175.900 0.227 0.000 1.252 14 Y CA 0.108 58.377 58.100 0.283 0.000 1.515 14 Y CB 0.583 39.339 38.460 0.495 0.000 1.305 14 Y HN 0.193 nan 8.280 nan 0.000 0.600 15 S N 2.890 118.739 115.700 0.249 0.000 2.601 15 S HA 0.211 4.681 4.470 0.000 0.000 0.271 15 S C 1.031 175.659 174.600 0.046 0.000 1.305 15 S CA -0.810 57.436 58.200 0.076 0.000 1.022 15 S CB 0.630 63.864 63.200 0.056 0.000 0.940 15 S HN 0.699 nan 8.310 nan 0.000 0.525 16 I N 1.083 121.473 120.570 -0.300 0.000 2.208 16 I HA -0.223 3.947 4.170 0.000 0.000 0.245 16 I C 2.591 178.715 176.117 0.013 0.000 1.097 16 I CA 2.195 63.259 61.300 -0.392 0.000 1.363 16 I CB -0.671 37.046 38.000 -0.471 0.000 1.051 16 I HN 0.931 nan 8.210 nan 0.000 0.413 17 H N 1.232 120.281 119.070 -0.035 0.000 2.352 17 H HA -0.207 4.349 4.556 0.000 0.000 0.299 17 H C 1.808 177.194 175.328 0.096 0.000 1.097 17 H CA 2.120 58.178 56.048 0.018 0.000 1.311 17 H CB -0.057 29.703 29.762 -0.004 0.000 1.377 17 H HN 0.245 nan 8.280 nan 0.000 0.504 18 D N -0.560 119.943 120.400 0.172 0.000 2.144 18 D HA -0.201 4.439 4.640 0.000 0.000 0.199 18 D C 1.901 178.359 176.300 0.263 0.000 0.984 18 D CA 1.345 55.465 54.000 0.199 0.000 0.834 18 D CB -0.650 40.313 40.800 0.272 0.000 0.955 18 D HN 0.509 nan 8.370 nan 0.000 0.465 19 Y N 1.506 121.938 120.300 0.220 0.000 2.092 19 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 19 Y C 2.318 178.202 175.900 -0.026 0.000 1.126 19 Y CA 1.400 59.553 58.100 0.088 0.000 1.111 19 Y CB -0.426 38.053 38.460 0.032 0.000 0.987 19 Y HN -0.137 nan 8.280 nan 0.000 0.489 20 L N 0.011 121.344 121.223 0.184 0.000 2.021 20 L HA -0.287 4.053 4.340 0.000 0.000 0.215 20 L C 2.714 179.587 176.870 0.004 0.000 1.074 20 L CA 1.549 56.391 54.840 0.003 0.000 0.760 20 L CB -1.562 40.428 42.059 -0.115 0.000 0.889 20 L HN 0.511 nan 8.230 nan 0.000 0.433 21 G N -0.876 107.860 108.800 -0.107 0.000 2.446 21 G HA2 -0.351 3.609 3.960 0.000 0.000 0.217 21 G HA3 -0.351 3.609 3.960 0.000 0.000 0.217 21 G C 1.506 176.397 174.900 -0.015 0.000 1.168 21 G CA 0.917 45.960 45.100 -0.095 0.000 0.771 21 G HN 0.417 nan 8.290 nan 0.000 0.551 22 Q N -1.066 118.717 119.800 -0.029 0.000 2.124 22 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 22 Q C 2.179 178.153 176.000 -0.044 0.000 0.977 22 Q CA 1.552 57.340 55.803 -0.026 0.000 0.850 22 Q CB -0.294 28.440 28.738 -0.006 0.000 0.901 22 Q HN 0.683 nan 8.270 nan 0.000 0.429 23 W N 0.260 121.371 121.300 -0.314 0.000 2.379 23 W HA -0.080 4.580 4.660 0.000 0.000 0.307 23 W C 1.964 178.471 176.519 -0.021 0.000 1.200 23 W CA 1.786 58.991 57.345 -0.234 0.000 1.297 23 W CB -0.355 28.892 29.460 -0.355 0.000 1.140 23 W HN 0.173 nan 8.180 nan 0.000 0.507 24 A N -0.360 122.616 122.820 0.260 0.000 2.172 24 A HA -0.081 4.239 4.320 0.000 0.000 0.216 24 A C 1.857 179.447 177.584 0.010 0.000 1.154 24 A CA 1.855 53.975 52.037 0.138 0.000 0.701 24 A CB -0.717 18.433 19.000 0.250 0.000 0.789 24 A HN 0.304 nan 8.150 nan 0.000 0.465 25 S N -0.907 114.777 115.700 -0.028 0.000 2.412 25 S HA -0.060 4.410 4.470 0.000 0.000 0.223 25 S C 1.998 176.545 174.600 -0.089 0.000 1.048 25 S CA 1.362 59.536 58.200 -0.043 0.000 0.954 25 S CB -0.290 62.895 63.200 -0.024 0.000 0.840 25 S HN 0.656 nan 8.310 nan 0.000 0.503 26 T N 1.652 116.133 114.554 -0.123 0.000 2.867 26 T HA 0.005 4.355 4.350 0.000 0.000 0.268 26 T C 1.199 175.781 174.700 -0.196 0.000 1.057 26 T CA 0.718 62.733 62.100 -0.142 0.000 1.136 26 T CB -0.401 68.388 68.868 -0.133 0.000 0.874 26 T HN 0.416 nan 8.240 nan 0.000 0.466 27 F N 2.391 122.051 119.950 -0.482 0.000 2.772 27 F HA 0.337 4.864 4.527 0.000 0.000 0.302 27 F C 1.349 176.965 175.800 -0.307 0.000 1.225 27 F CA -0.126 57.559 58.000 -0.525 0.000 1.429 27 F CB -0.985 37.417 39.000 -0.997 0.000 1.104 27 F HN 0.293 nan 8.300 nan 0.000 0.550 42 S N -0.215 115.493 115.700 0.013 0.000 2.691 42 S HA 0.600 5.069 4.470 0.000 0.000 0.258 42 S C 0.858 175.509 174.600 0.085 0.000 1.078 42 S CA 1.247 59.482 58.200 0.059 0.000 1.000 42 S CB 2.066 65.303 63.200 0.062 0.000 0.942 42 S HN 0.763 nan 8.310 nan 0.000 0.521 43 G N 0.082 108.866 108.800 -0.027 0.000 2.286 43 G HA2 0.455 4.415 3.960 0.000 0.000 0.118 43 G HA3 0.455 4.415 3.960 0.000 0.000 0.118 43 G C 0.020 174.671 174.900 -0.414 0.000 1.267 43 G CA -0.008 44.977 45.100 -0.193 0.000 1.171 43 G HN 1.913 nan 8.290 nan 0.000 0.465 44 G N -1.426 107.174 108.800 -0.332 0.000 2.634 44 G HA2 0.533 4.493 3.960 0.000 0.000 0.568 44 G HA3 0.533 4.493 3.960 0.000 0.000 0.568 44 G C -1.113 173.633 174.900 -0.257 0.000 1.495 44 G CA -0.087 44.884 45.100 -0.215 0.000 0.903 44 G HN 1.209 nan 8.290 nan 0.000 0.646 45 F N 0.290 120.299 119.950 0.098 0.000 2.594 45 F HA 0.835 5.362 4.527 0.000 0.000 0.335 45 F C 0.001 176.011 175.800 0.349 0.000 1.058 45 F CA -0.928 57.203 58.000 0.218 0.000 0.981 45 F CB 2.173 41.293 39.000 0.200 0.000 1.289 45 F HN 0.601 nan 8.300 nan 0.000 0.490 46 Y N 0.030 120.564 120.300 0.390 0.000 2.373 46 Y HA 0.535 5.085 4.550 0.000 0.000 0.336 46 Y C 0.067 176.070 175.900 0.172 0.000 0.979 46 Y CA -0.711 57.522 58.100 0.220 0.000 1.080 46 Y CB 1.802 40.345 38.460 0.138 0.000 1.190 46 Y HN 0.756 nan 8.280 nan 0.000 0.446 47 G N 3.188 111.749 108.800 -0.399 0.000 2.392 47 G HA2 0.379 4.339 3.960 0.000 0.000 0.215 47 G HA3 0.379 4.339 3.960 0.000 0.000 0.215 47 G C 0.125 174.971 174.900 -0.090 0.000 1.097 47 G CA -0.033 44.908 45.100 -0.265 0.000 0.840 47 G HN 2.020 nan 8.290 nan 0.000 0.492 48 G N -1.634 107.115 108.800 -0.084 0.000 2.408 48 G HA2 0.403 4.363 3.960 0.000 0.000 0.682 48 G HA3 0.403 4.363 3.960 0.000 0.000 0.682 48 G C 0.520 175.425 174.900 0.008 0.000 1.303 48 G CA 0.262 45.337 45.100 -0.042 0.000 0.966 48 G HN 1.332 nan 8.290 nan 0.000 0.560 49 S N -0.754 114.933 115.700 -0.021 0.000 2.506 49 S HA 0.270 4.740 4.470 0.000 0.000 0.219 49 S C 1.734 176.282 174.600 -0.087 0.000 1.031 49 S CA 0.727 58.939 58.200 0.020 0.000 0.911 49 S CB 0.209 63.428 63.200 0.032 0.000 0.812 49 S HN 0.498 nan 8.310 nan 0.000 0.497 50 L N 1.380 122.457 121.223 -0.243 0.000 2.966 50 L HA 0.377 4.717 4.340 0.000 0.000 0.262 50 L C 0.464 176.861 176.870 -0.789 0.000 1.165 50 L CA -0.144 54.442 54.840 -0.423 0.000 0.978 50 L CB 0.626 42.592 42.059 -0.155 0.000 1.337 50 L HN 0.252 nan 8.230 nan 0.000 0.563 51 S N -1.148 114.141 115.700 -0.685 0.000 2.656 51 S HA 0.933 5.403 4.470 0.000 0.000 0.273 51 S C -0.478 174.110 174.600 -0.021 0.000 1.168 51 S CA -0.088 57.849 58.200 -0.438 0.000 0.817 51 S CB 2.599 65.688 63.200 -0.185 0.000 1.146 51 S HN 0.147 nan 8.310 nan 0.000 0.475 52 G N 0.259 109.189 108.800 0.216 0.000 2.343 52 G HA2 0.377 4.337 3.960 0.000 0.000 0.289 52 G HA3 0.377 4.337 3.960 0.000 0.000 0.289 52 G C 0.264 175.337 174.900 0.289 0.000 1.295 52 G CA 0.322 45.591 45.100 0.281 0.000 0.869 52 G HN 1.778 nan 8.290 nan 0.000 0.522 53 S N -1.324 114.549 115.700 0.288 0.000 2.501 53 S HA 0.299 4.769 4.470 0.000 0.000 0.220 53 S C 0.727 175.452 174.600 0.209 0.000 0.997 53 S CA 0.998 59.333 58.200 0.225 0.000 0.919 53 S CB 0.085 63.418 63.200 0.221 0.000 0.778 53 S HN 0.646 nan 8.310 nan 0.000 0.523 54 Q N -0.597 119.365 119.800 0.271 0.000 2.451 54 Q HA 0.579 4.919 4.340 0.000 0.000 0.281 54 Q C -2.076 173.991 176.000 0.112 0.000 1.099 54 Q CA -0.911 54.994 55.803 0.171 0.000 0.806 54 Q CB 2.240 31.060 28.738 0.137 0.000 1.419 54 Q HN 0.455 nan 8.270 nan 0.000 0.427 55 Y N 0.167 120.343 120.300 -0.206 0.000 2.386 55 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 55 Y C -1.750 173.874 175.900 -0.460 0.000 1.002 55 Y CA -0.512 57.278 58.100 -0.516 0.000 1.068 55 Y CB 1.498 39.547 38.460 -0.685 0.000 1.203 55 Y HN 0.764 nan 8.280 nan 0.000 0.443 56 A N 6.451 128.561 122.820 -1.183 0.000 2.479 56 A HA 0.908 5.228 4.320 0.000 0.000 0.296 56 A C -1.901 174.947 177.584 -1.226 0.000 1.121 56 A CA -0.813 50.561 52.037 -1.105 0.000 0.743 56 A CB 1.664 20.120 19.000 -0.907 0.000 1.323 56 A HN 0.922 nan 8.150 nan 0.000 0.415 57 I N -0.623 119.382 120.570 -0.942 0.000 3.021 57 I HA 0.561 4.731 4.170 0.000 0.000 0.305 57 I C -1.125 174.823 176.117 -0.282 0.000 1.434 57 I CA -0.139 60.806 61.300 -0.591 0.000 0.969 57 I CB 2.195 39.899 38.000 -0.494 0.000 1.328 57 I HN 0.629 nan 8.210 nan 0.000 0.486 58 S N 1.966 117.617 115.700 -0.082 0.000 2.570 58 S HA 0.419 4.889 4.470 0.000 0.000 0.286 58 S C -0.969 173.669 174.600 0.063 0.000 1.099 58 S CA -0.392 57.835 58.200 0.044 0.000 0.913 58 S CB 1.939 65.105 63.200 -0.056 0.000 1.085 58 S HN 0.601 nan 8.310 nan 0.000 0.480 59 S N 1.307 116.988 115.700 -0.031 0.000 2.516 59 S HA 0.118 4.588 4.470 0.000 0.000 0.282 59 S C 1.416 175.813 174.600 -0.338 0.000 1.286 59 S CA -0.109 57.759 58.200 -0.554 0.000 1.066 59 S CB 0.145 63.005 63.200 -0.567 0.000 0.884 59 S HN 0.820 nan 8.310 nan 0.000 0.491 60 T N 2.942 117.277 114.554 -0.364 0.000 3.160 60 T HA 0.155 4.505 4.350 0.000 0.000 0.257 60 T C 1.566 176.143 174.700 -0.206 0.000 1.147 60 T CA 0.474 62.441 62.100 -0.222 0.000 1.064 60 T CB -0.106 68.652 68.868 -0.183 0.000 0.949 60 T HN 0.592 nan 8.240 nan 0.000 0.526 61 A N 3.092 125.751 122.820 -0.269 0.000 1.887 61 A HA 0.099 4.419 4.320 0.000 0.000 0.212 61 A C 2.062 179.554 177.584 -0.153 0.000 1.198 61 A CA 1.096 53.008 52.037 -0.208 0.000 0.628 61 A CB -0.274 18.576 19.000 -0.250 0.000 0.847 61 A HN 0.671 nan 8.150 nan 0.000 0.449 62 N N -3.554 115.052 118.700 -0.157 0.000 2.166 62 N HA 0.211 4.951 4.740 0.000 0.000 0.213 62 N C 0.092 175.553 175.510 -0.082 0.000 1.222 62 N CA 0.540 53.529 53.050 -0.103 0.000 0.900 62 N CB 0.432 38.865 38.487 -0.090 0.000 1.055 62 N HN 0.117 nan 8.380 nan 0.000 0.515 63 Q N -1.311 118.430 119.800 -0.098 0.000 2.460 63 Q HA -0.134 4.206 4.340 0.000 0.000 0.248 63 Q C 0.406 176.381 176.000 -0.042 0.000 0.847 63 Q CA 1.106 56.867 55.803 -0.071 0.000 1.214 63 Q CB -1.993 26.712 28.738 -0.055 0.000 1.523 63 Q HN 0.467 nan 8.270 nan 0.000 0.602 64 V N -3.310 116.585 119.914 -0.032 0.000 3.161 64 V HA 0.190 4.310 4.120 0.000 0.000 0.228 64 V C 0.355 176.476 176.094 0.045 0.000 1.415 64 V CA 0.959 63.261 62.300 0.003 0.000 1.285 64 V CB 1.105 32.931 31.823 0.004 0.000 1.100 64 V HN 0.200 nan 8.190 nan 0.000 0.478 65 T N 3.641 118.221 114.554 0.042 0.000 2.765 65 T HA 0.605 4.955 4.350 0.000 0.000 0.284 65 T C -0.015 174.840 174.700 0.257 0.000 0.946 65 T CA 0.950 63.114 62.100 0.108 0.000 1.185 65 T CB 0.248 69.104 68.868 -0.020 0.000 0.887 65 T HN 0.864 nan 8.240 nan 0.000 0.532 66 A N 3.550 126.546 122.820 0.294 0.000 2.437 66 A HA 0.971 5.291 4.320 0.000 0.000 0.292 66 A C -0.984 176.828 177.584 0.380 0.000 1.173 66 A CA -0.956 51.221 52.037 0.233 0.000 0.785 66 A CB 1.452 20.488 19.000 0.060 0.000 1.351 66 A HN 0.790 nan 8.150 nan 0.000 0.431 67 F N -1.330 118.623 119.950 0.006 0.000 2.668 67 F HA 0.754 5.281 4.527 0.000 0.000 0.309 67 F C -1.779 173.829 175.800 -0.320 0.000 1.117 67 F CA -1.319 56.501 58.000 -0.300 0.000 0.951 67 F CB 1.302 39.940 39.000 -0.604 0.000 1.323 67 F HN 0.374 nan 8.300 nan 0.000 0.451 68 V N 2.799 122.696 119.914 -0.029 0.000 2.488 68 V HA 0.767 4.887 4.120 0.000 0.000 0.293 68 V C -0.190 175.935 176.094 0.051 0.000 1.027 68 V CA -0.543 61.697 62.300 -0.099 0.000 0.862 68 V CB 0.980 32.735 31.823 -0.115 0.000 1.008 68 V HN 1.233 nan 8.190 nan 0.000 0.428 69 A N 3.482 126.393 122.820 0.151 0.000 2.310 69 A HA 0.905 5.225 4.320 0.000 0.000 0.299 69 A C 0.473 178.099 177.584 0.071 0.000 1.147 69 A CA 0.197 52.311 52.037 0.129 0.000 0.818 69 A CB 1.095 20.227 19.000 0.220 0.000 1.096 69 A HN 1.114 nan 8.150 nan 0.000 0.495 70 G N -0.595 108.235 108.800 0.050 0.000 2.498 70 G HA2 0.778 4.738 3.960 0.000 0.000 0.312 70 G HA3 0.778 4.738 3.960 0.000 0.000 0.312 70 G C 0.102 175.037 174.900 0.058 0.000 1.230 70 G CA -0.017 45.113 45.100 0.050 0.000 0.968 70 G HN 2.038 nan 8.290 nan 0.000 0.481 71 G N 0.358 109.200 108.800 0.070 0.000 2.217 71 G HA2 0.151 4.111 3.960 0.000 0.000 0.126 71 G HA3 0.151 4.111 3.960 0.000 0.000 0.126 71 G C -1.243 173.705 174.900 0.079 0.000 1.293 71 G CA -0.131 45.009 45.100 0.066 0.000 1.219 71 G HN 1.164 nan 8.290 nan 0.000 0.477 72 N N 0.897 119.637 118.700 0.065 0.000 2.573 72 N HA 0.650 5.390 4.740 0.000 0.000 0.262 72 N C -0.786 174.744 175.510 0.033 0.000 1.029 72 N CA -0.362 52.722 53.050 0.056 0.000 0.882 72 N CB 0.595 39.100 38.487 0.030 0.000 1.204 72 N HN 0.610 nan 8.380 nan 0.000 0.519 73 L N 1.267 122.542 121.223 0.087 0.000 2.341 73 L HA 0.716 5.056 4.340 0.000 0.000 0.267 73 L C 0.264 177.149 176.870 0.024 0.000 1.009 73 L CA -0.872 54.019 54.840 0.085 0.000 0.819 73 L CB 2.218 44.437 42.059 0.267 0.000 1.323 73 L HN 0.527 nan 8.230 nan 0.000 0.425 74 T N -2.004 112.451 114.554 -0.166 0.000 2.923 74 T HA 0.491 4.841 4.350 0.000 0.000 0.311 74 T C -1.460 173.241 174.700 0.002 0.000 1.183 74 T CA -0.655 61.324 62.100 -0.202 0.000 1.020 74 T CB 1.707 70.396 68.868 -0.298 0.000 1.165 74 T HN 0.401 nan 8.240 nan 0.000 0.482 75 Y N 1.944 122.179 120.300 -0.108 0.000 2.377 75 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 75 Y C 1.614 177.532 175.900 0.030 0.000 1.011 75 Y CA -0.432 57.696 58.100 0.048 0.000 1.093 75 Y CB 2.213 40.705 38.460 0.053 0.000 1.201 75 Y HN 0.971 nan 8.280 nan 0.000 0.455 76 T N 3.266 117.555 114.554 -0.442 0.000 2.942 76 T HA -0.013 4.337 4.350 0.000 0.000 0.265 76 T C 1.348 175.669 174.700 -0.632 0.000 1.062 76 T CA 0.971 62.815 62.100 -0.426 0.000 1.139 76 T CB -0.158 68.488 68.868 -0.370 0.000 0.883 76 T HN 0.738 nan 8.240 nan 0.000 0.468 77 L N 0.223 120.726 121.223 -1.200 0.000 5.712 77 L HA -0.293 4.047 4.340 0.000 0.000 0.053 77 L C 1.111 177.341 176.870 -1.067 0.000 2.787 77 L CA 2.238 56.443 54.840 -1.058 0.000 1.527 77 L CB -1.427 40.293 42.059 -0.566 0.000 2.908 77 L HN 0.337 nan 8.230 nan 0.000 0.994 78 F N 0.065 119.785 119.950 -0.384 0.000 2.797 78 F HA 0.214 4.741 4.527 0.000 0.000 0.302 78 F C 1.229 176.889 175.800 -0.233 0.000 1.130 78 F CA 0.247 58.069 58.000 -0.298 0.000 1.387 78 F CB -0.238 38.674 39.000 -0.147 0.000 1.107 78 F HN 0.373 nan 8.300 nan 0.000 0.577 79 N N 1.547 120.167 118.700 -0.133 0.000 2.503 79 N HA -0.049 4.691 4.740 0.000 0.000 0.267 79 N C -0.204 175.204 175.510 -0.170 0.000 1.214 79 N CA 0.041 53.018 53.050 -0.122 0.000 0.959 79 N CB 0.458 38.871 38.487 -0.124 0.000 1.142 79 N HN 0.011 nan 8.380 nan 0.000 0.455 80 E N 2.071 122.189 120.200 -0.137 0.000 2.316 80 E HA 0.244 4.594 4.350 0.000 0.000 0.275 80 E C -2.311 174.162 176.600 -0.212 0.000 1.029 80 E CA -1.405 54.902 56.400 -0.155 0.000 0.871 80 E CB 0.525 30.156 29.700 -0.114 0.000 1.022 80 E HN 0.411 nan 8.360 nan 0.000 0.418 81 P HA 0.212 nan 4.420 nan 0.000 0.292 81 P C -1.122 176.008 177.300 -0.282 0.000 1.287 81 P CA -0.422 62.529 63.100 -0.248 0.000 0.800 81 P CB 1.251 32.774 31.700 -0.294 0.000 0.945 82 A N 3.544 126.236 122.820 -0.214 0.000 2.587 82 A HA -0.031 4.289 4.320 0.000 0.000 0.235 82 A C 0.486 177.958 177.584 -0.187 0.000 1.044 82 A CA 0.376 52.267 52.037 -0.243 0.000 0.754 82 A CB -0.973 18.002 19.000 -0.042 0.000 0.968 82 A HN 0.793 nan 8.150 nan 0.000 0.509 83 H N 0.022 118.938 119.070 -0.256 0.000 2.677 83 H HA -0.127 4.429 4.556 0.000 0.000 0.321 83 H C -0.201 175.229 175.328 0.171 0.000 1.171 83 H CA 1.262 57.261 56.048 -0.082 0.000 1.139 83 H CB -2.109 27.767 29.762 0.191 0.000 1.515 83 H HN 0.651 nan 8.280 nan 0.000 0.423 84 T N 1.571 116.100 114.554 -0.042 0.000 2.807 84 T HA 0.444 4.794 4.350 0.000 0.000 0.279 84 T C 0.221 175.135 174.700 0.358 0.000 0.993 84 T CA -0.745 61.354 62.100 -0.002 0.000 0.970 84 T CB 1.992 70.689 68.868 -0.286 0.000 0.950 84 T HN 0.210 nan 8.240 nan 0.000 0.441 85 L N 6.138 127.707 121.223 0.577 0.000 2.265 85 L HA 0.631 4.971 4.340 0.000 0.000 0.289 85 L C -0.945 176.182 176.870 0.428 0.000 1.033 85 L CA -0.465 54.698 54.840 0.538 0.000 0.814 85 L CB -0.165 42.138 42.059 0.406 0.000 1.203 85 L HN 0.722 nan 8.230 nan 0.000 0.423 86 Y N 3.401 123.797 120.300 0.161 0.000 2.634 86 Y HA 1.012 5.562 4.550 0.000 0.000 0.340 86 Y C 0.264 176.227 175.900 0.104 0.000 1.058 86 Y CA -0.363 57.799 58.100 0.103 0.000 1.081 86 Y CB 1.501 39.986 38.460 0.042 0.000 1.295 86 Y HN 0.898 nan 8.280 nan 0.000 0.487 87 G N 1.161 109.984 108.800 0.039 0.000 2.236 87 G HA2 0.229 4.189 3.960 0.000 0.000 0.231 87 G HA3 0.229 4.189 3.960 0.000 0.000 0.231 87 G C -2.036 172.887 174.900 0.039 0.000 1.334 87 G CA -1.059 44.007 45.100 -0.057 0.000 1.137 87 G HN 0.743 nan 8.290 nan 0.000 0.482 88 Q N -0.062 119.754 119.800 0.027 0.000 2.331 88 Q HA 0.755 5.095 4.340 0.000 0.000 0.267 88 Q C -0.312 175.717 176.000 0.048 0.000 1.006 88 Q CA -0.361 55.469 55.803 0.045 0.000 0.818 88 Q CB 2.481 31.245 28.738 0.043 0.000 1.276 88 Q HN 0.602 nan 8.270 nan 0.000 0.450 89 L N 2.526 123.778 121.223 0.049 0.000 2.307 89 L HA 0.415 4.755 4.340 0.000 0.000 0.282 89 L C -0.616 176.279 176.870 0.043 0.000 1.051 89 L CA 0.035 54.901 54.840 0.043 0.000 0.804 89 L CB 1.282 43.360 42.059 0.031 0.000 1.197 89 L HN 0.785 nan 8.230 nan 0.000 0.431 90 D N 0.482 120.906 120.400 0.039 0.000 3.028 90 D HA 0.087 4.727 4.640 0.000 0.000 0.205 90 D C 0.471 176.787 176.300 0.027 0.000 1.489 90 D CA 0.166 54.188 54.000 0.037 0.000 1.452 90 D CB -0.153 40.669 40.800 0.036 0.000 1.052 90 D HN 0.523 nan 8.370 nan 0.000 0.221 91 S N 0.185 115.898 115.700 0.022 0.000 2.634 91 S HA 0.484 4.954 4.470 0.000 0.000 0.261 91 S C -0.212 174.400 174.600 0.020 0.000 1.271 91 S CA -0.329 57.883 58.200 0.019 0.000 0.985 91 S CB 1.194 64.397 63.200 0.005 0.000 0.968 91 S HN 0.205 nan 8.310 nan 0.000 0.568 92 L N 1.200 122.442 121.223 0.032 0.000 2.722 92 L HA 0.383 4.723 4.340 0.000 0.000 0.244 92 L C -0.522 176.337 176.870 -0.019 0.000 1.023 92 L CA 0.312 55.136 54.840 -0.026 0.000 0.988 92 L CB 1.125 43.171 42.059 -0.021 0.000 1.245 92 L HN 0.831 nan 8.230 nan 0.000 0.508 93 S N 2.615 118.246 115.700 -0.114 0.000 2.475 93 S HA 0.790 5.260 4.470 0.000 0.000 0.281 93 S C -0.519 173.951 174.600 -0.218 0.000 1.198 93 S CA -0.110 58.048 58.200 -0.071 0.000 1.063 93 S CB 0.300 63.475 63.200 -0.041 0.000 0.972 93 S HN 0.294 nan 8.310 nan 0.000 0.486 94 F N 2.324 122.249 119.950 -0.042 0.000 2.541 94 F HA 0.882 5.409 4.527 0.000 0.000 0.331 94 F C 1.128 176.980 175.800 0.088 0.000 1.057 94 F CA 0.251 58.244 58.000 -0.012 0.000 0.975 94 F CB 1.915 40.772 39.000 -0.239 0.000 1.246 94 F HN 0.839 nan 8.300 nan 0.000 0.484 95 G N 0.760 109.836 108.800 0.461 0.000 2.340 95 G HA2 0.189 4.149 3.960 0.000 0.000 0.282 95 G HA3 0.189 4.149 3.960 0.000 0.000 0.282 95 G C -2.355 172.722 174.900 0.295 0.000 1.312 95 G CA -1.077 44.222 45.100 0.333 0.000 0.942 95 G HN 0.443 nan 8.290 nan 0.000 0.495 96 D N 0.416 120.929 120.400 0.188 0.000 2.192 96 D HA 0.669 5.309 4.640 0.000 0.000 0.246 96 D C 0.720 177.073 176.300 0.088 0.000 1.042 96 D CA 1.389 55.469 54.000 0.134 0.000 0.847 96 D CB 1.267 42.130 40.800 0.105 0.000 1.186 96 D HN 1.830 nan 8.370 nan 0.000 0.461 97 G N 0.308 109.147 108.800 0.065 0.000 2.787 97 G HA2 -0.079 3.881 3.960 0.000 0.000 0.685 97 G HA3 -0.079 3.881 3.960 0.000 0.000 0.685 97 G C -1.140 173.775 174.900 0.026 0.000 1.437 97 G CA -0.731 44.391 45.100 0.037 0.000 0.872 97 G HN 0.466 nan 8.290 nan 0.000 0.566 98 L N 0.089 121.321 121.223 0.015 0.000 2.327 98 L HA 0.905 5.245 4.340 0.000 0.000 0.258 98 L C 0.266 177.166 176.870 0.050 0.000 1.024 98 L CA -0.692 54.160 54.840 0.020 0.000 0.825 98 L CB 2.548 44.593 42.059 -0.023 0.000 1.386 98 L HN 1.121 nan 8.230 nan 0.000 0.417 99 S N 0.040 115.792 115.700 0.087 0.000 2.542 99 S HA 0.754 5.224 4.470 0.000 0.000 0.276 99 S C -0.460 174.174 174.600 0.057 0.000 1.148 99 S CA 0.334 58.573 58.200 0.065 0.000 0.886 99 S CB 1.453 64.667 63.200 0.024 0.000 1.109 99 S HN 1.338 nan 8.310 nan 0.000 0.458 100 G N 2.469 111.268 108.800 -0.002 0.000 2.568 100 G HA2 0.365 4.325 3.960 0.000 0.000 0.222 100 G HA3 0.365 4.325 3.960 0.000 0.000 0.222 100 G C 0.925 175.613 174.900 -0.353 0.000 1.321 100 G CA 0.873 45.895 45.100 -0.130 0.000 0.893 100 G HN 2.418 nan 8.290 nan 0.000 0.569 101 G N -2.044 106.356 108.800 -0.667 0.000 2.179 101 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 101 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 101 G C 0.527 175.234 174.900 -0.321 0.000 0.990 101 G CA 1.197 45.537 45.100 -1.267 0.000 0.646 101 G HN 1.142 nan 8.290 nan 0.000 0.517 102 D N -0.365 119.963 120.400 -0.119 0.000 3.032 102 D HA 0.189 4.829 4.640 0.000 0.000 0.280 102 D C 2.254 178.566 176.300 0.020 0.000 1.381 102 D CA 1.512 55.492 54.000 -0.035 0.000 1.068 102 D CB -0.574 40.211 40.800 -0.026 0.000 1.148 102 D HN 0.135 nan 8.370 nan 0.000 0.401 103 T N 0.752 115.324 114.554 0.029 0.000 2.852 103 T HA 0.073 4.423 4.350 0.000 0.000 0.256 103 T C 1.019 175.793 174.700 0.123 0.000 1.038 103 T CA 0.606 62.734 62.100 0.048 0.000 1.141 103 T CB 0.098 68.975 68.868 0.015 0.000 0.869 103 T HN 0.178 nan 8.240 nan 0.000 0.439 104 S N 1.253 116.993 115.700 0.067 0.000 2.664 104 S HA 0.631 5.101 4.470 0.000 0.000 0.304 104 S C -3.046 171.392 174.600 -0.269 0.000 1.099 104 S CA -1.856 56.337 58.200 -0.011 0.000 1.003 104 S CB 1.483 64.646 63.200 -0.062 0.000 1.092 104 S HN -0.064 nan 8.310 nan 0.000 0.525 105 P HA 0.139 nan 4.420 nan 0.000 0.268 105 P C -0.774 176.192 177.300 -0.556 0.000 1.208 105 P CA -0.075 62.366 63.100 -1.099 0.000 0.777 105 P CB 0.014 31.310 31.700 -0.674 0.000 0.875 106 Y N 0.298 120.357 120.300 -0.402 0.000 2.597 106 Y HA 0.229 4.779 4.550 -0.000 0.000 0.336 106 Y C 1.480 177.274 175.900 -0.177 0.000 1.216 106 Y CA 1.174 59.151 58.100 -0.206 0.000 1.463 106 Y CB 0.432 38.787 38.460 -0.175 0.000 1.303 106 Y HN 0.286 nan 8.280 nan 0.000 0.576 107 S N 2.719 118.450 115.700 0.052 0.000 2.618 107 S HA 0.645 5.115 4.470 0.000 0.000 0.277 107 S C -1.320 173.286 174.600 0.011 0.000 1.138 107 S CA -0.844 57.355 58.200 -0.002 0.000 0.844 107 S CB 0.777 63.960 63.200 -0.027 0.000 1.127 107 S HN 0.471 nan 8.310 nan 0.000 0.474 108 I N 3.538 124.110 120.570 0.003 0.000 2.336 108 I HA 0.322 4.492 4.170 0.000 0.000 0.292 108 I C 1.123 177.254 176.117 0.023 0.000 0.991 108 I CA -0.645 60.666 61.300 0.019 0.000 1.227 108 I CB 1.639 39.658 38.000 0.032 0.000 1.366 108 I HN 0.676 nan 8.210 nan 0.000 0.466 109 Q N 3.906 123.724 119.800 0.030 0.000 2.119 109 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 109 Q C 0.391 176.410 176.000 0.033 0.000 0.972 109 Q CA 1.257 57.076 55.803 0.026 0.000 0.847 109 Q CB 0.345 29.098 28.738 0.026 0.000 0.903 109 Q HN 0.582 nan 8.270 nan 0.000 0.433 110 V N 2.287 122.231 119.914 0.051 0.000 2.383 110 V HA 0.238 4.358 4.120 0.000 0.000 0.261 110 V C -2.413 173.732 176.094 0.085 0.000 0.987 110 V CA -1.541 60.797 62.300 0.063 0.000 0.853 110 V CB 0.996 32.862 31.823 0.073 0.000 1.095 110 V HN 0.005 nan 8.190 nan 0.000 0.461 111 P HA 0.178 nan 4.420 nan 0.000 0.266 111 P C -0.061 177.285 177.300 0.076 0.000 1.195 111 P CA 0.458 63.592 63.100 0.057 0.000 0.768 111 P CB 1.195 32.903 31.700 0.013 0.000 0.838 112 D N 0.717 121.151 120.400 0.057 0.000 2.626 112 D HA 0.141 4.781 4.640 0.000 0.000 0.274 112 D C 0.201 176.319 176.300 -0.303 0.000 1.045 112 D CA 0.864 54.853 54.000 -0.019 0.000 0.925 112 D CB 0.526 41.369 40.800 0.073 0.000 1.260 112 D HN 0.078 nan 8.370 nan 0.000 0.490 113 V N -0.447 119.297 119.914 -0.283 0.000 3.188 113 V HA 0.606 4.726 4.120 0.000 0.000 0.305 113 V C -1.169 174.824 176.094 -0.169 0.000 1.232 113 V CA -0.764 61.283 62.300 -0.422 0.000 1.043 113 V CB 2.447 33.824 31.823 -0.744 0.000 1.068 113 V HN -0.001 nan 8.190 nan 0.000 0.439 114 S N 1.285 116.847 115.700 -0.230 0.000 2.689 114 S HA 0.440 4.910 4.470 0.000 0.000 0.151 114 S C -0.773 173.731 174.600 -0.160 0.000 1.155 114 S CA -0.493 57.644 58.200 -0.105 0.000 1.144 114 S CB -0.060 63.079 63.200 -0.102 0.000 1.526 114 S HN 0.418 nan 8.310 nan 0.000 0.419 115 F N 1.820 121.726 119.950 -0.074 0.000 2.586 115 F HA 0.540 5.067 4.527 0.000 0.000 0.344 115 F C 1.460 177.145 175.800 -0.192 0.000 1.188 115 F CA 0.791 58.690 58.000 -0.167 0.000 1.359 115 F CB 0.448 39.378 39.000 -0.117 0.000 1.129 115 F HN 0.581 nan 8.300 nan 0.000 0.609 116 G N -1.044 107.679 108.800 -0.129 0.000 2.684 116 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 116 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 116 G C -0.063 174.741 174.900 -0.160 0.000 1.425 116 G CA -0.387 44.642 45.100 -0.119 0.000 0.822 116 G HN 1.115 nan 8.290 nan 0.000 0.482 117 G N -0.921 107.854 108.800 -0.041 0.000 2.395 117 G HA2 -0.129 3.831 3.960 0.000 0.000 0.300 117 G HA3 -0.129 3.831 3.960 0.000 0.000 0.300 117 G C 0.812 175.787 174.900 0.124 0.000 0.998 117 G CA 0.630 45.752 45.100 0.036 0.000 1.046 117 G HN 0.813 nan 8.290 nan 0.000 0.513 118 L N 0.040 121.327 121.223 0.107 0.000 2.478 118 L HA 0.187 4.527 4.340 0.000 0.000 0.223 118 L C 1.659 178.621 176.870 0.154 0.000 1.140 118 L CA 0.870 55.818 54.840 0.180 0.000 0.842 118 L CB -0.799 41.317 42.059 0.096 0.000 0.953 118 L HN 0.616 nan 8.230 nan 0.000 0.452 119 N N -0.036 118.734 118.700 0.117 0.000 2.702 119 N HA -0.251 4.489 4.740 0.000 0.000 0.255 119 N C -0.539 175.018 175.510 0.079 0.000 0.983 119 N CA 0.478 53.585 53.050 0.095 0.000 0.768 119 N CB -0.851 37.700 38.487 0.107 0.000 0.918 119 N HN 0.275 nan 8.380 nan 0.000 0.540 120 L N -0.340 120.924 121.223 0.068 0.000 2.331 120 L HA 0.650 4.990 4.340 0.000 0.000 0.275 120 L C 0.298 177.202 176.870 0.057 0.000 1.022 120 L CA -0.636 54.238 54.840 0.057 0.000 0.812 120 L CB 1.862 43.949 42.059 0.047 0.000 1.257 120 L HN 0.219 nan 8.230 nan 0.000 0.435 121 S N 1.155 116.891 115.700 0.060 0.000 2.543 121 S HA 0.667 5.137 4.470 0.000 0.000 0.273 121 S C -1.327 173.321 174.600 0.079 0.000 1.152 121 S CA -0.458 57.783 58.200 0.069 0.000 0.910 121 S CB 1.783 65.021 63.200 0.063 0.000 1.105 121 S HN 0.551 nan 8.310 nan 0.000 0.465 122 S N 2.541 118.304 115.700 0.106 0.000 2.632 122 S HA 0.783 5.253 4.470 0.000 0.000 0.289 122 S C -1.598 173.096 174.600 0.157 0.000 1.115 122 S CA -0.656 57.615 58.200 0.118 0.000 0.889 122 S CB 1.300 64.582 63.200 0.137 0.000 1.116 122 S HN 0.633 nan 8.310 nan 0.000 0.486 123 L N 1.899 123.188 121.223 0.110 0.000 2.334 123 L HA 0.482 4.822 4.340 0.000 0.000 0.275 123 L C 1.640 178.484 176.870 -0.044 0.000 1.036 123 L CA -0.012 54.877 54.840 0.083 0.000 0.807 123 L CB 1.140 43.209 42.059 0.017 0.000 1.231 123 L HN 0.854 nan 8.230 nan 0.000 0.438 124 Q N 2.117 121.734 119.800 -0.304 0.000 2.112 124 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 124 Q C 1.633 177.390 176.000 -0.404 0.000 0.987 124 Q CA 2.215 57.515 55.803 -0.838 0.000 0.858 124 Q CB 0.128 28.161 28.738 -1.176 0.000 0.905 124 Q HN 0.872 nan 8.270 nan 0.000 0.420 125 A N 0.039 122.710 122.820 -0.248 0.000 2.178 125 A HA -0.196 4.124 4.320 0.000 0.000 0.218 125 A C 1.671 179.170 177.584 -0.141 0.000 1.157 125 A CA 1.300 53.233 52.037 -0.172 0.000 0.689 125 A CB -0.270 18.663 19.000 -0.112 0.000 0.787 125 A HN 0.518 nan 8.150 nan 0.000 0.465 126 Q N -1.274 118.451 119.800 -0.125 0.000 2.424 126 Q HA 0.276 4.616 4.340 0.000 0.000 0.204 126 Q C 1.450 177.374 176.000 -0.126 0.000 0.933 126 Q CA 0.216 55.968 55.803 -0.085 0.000 0.929 126 Q CB -0.045 28.676 28.738 -0.028 0.000 1.037 126 Q HN 0.768 nan 8.270 nan 0.000 0.511 127 G N 1.343 110.013 108.800 -0.216 0.000 2.574 127 G HA2 -0.349 3.611 3.960 0.000 0.000 0.286 127 G HA3 -0.349 3.611 3.960 0.000 0.000 0.286 127 G C 0.212 174.879 174.900 -0.389 0.000 1.212 127 G CA 0.369 45.251 45.100 -0.364 0.000 0.979 127 G HN 0.460 nan 8.290 nan 0.000 0.557 128 H N 1.419 120.338 119.070 -0.252 0.000 2.555 128 H HA 0.104 4.660 4.556 0.000 0.000 0.269 128 H C 1.743 177.113 175.328 0.070 0.000 0.988 128 H CA 1.221 57.140 56.048 -0.215 0.000 1.178 128 H CB 0.166 29.896 29.762 -0.054 0.000 1.373 128 H HN 0.448 nan 8.280 nan 0.000 0.588 129 D N 0.391 120.856 120.400 0.109 0.000 2.350 129 D HA 0.040 4.680 4.640 0.000 0.000 0.213 129 D C 1.354 177.714 176.300 0.100 0.000 1.031 129 D CA 0.092 54.157 54.000 0.109 0.000 0.861 129 D CB 0.407 41.243 40.800 0.061 0.000 0.926 129 D HN 0.246 nan 8.370 nan 0.000 0.520 130 G N 0.996 109.852 108.800 0.093 0.000 2.554 130 G HA2 0.099 4.059 3.960 0.000 0.000 0.238 130 G HA3 0.099 4.059 3.960 0.000 0.000 0.238 130 G C 1.221 176.211 174.900 0.150 0.000 1.259 130 G CA -0.404 44.759 45.100 0.106 0.000 0.843 130 G HN 0.087 nan 8.290 nan 0.000 0.582 131 V N 2.520 122.502 119.914 0.114 0.000 2.407 131 V HA -0.144 3.976 4.120 0.000 0.000 0.245 131 V C 2.982 179.139 176.094 0.106 0.000 1.041 131 V CA 2.370 64.728 62.300 0.097 0.000 1.040 131 V CB -0.369 31.492 31.823 0.063 0.000 0.671 131 V HN 0.868 nan 8.190 nan 0.000 0.455 132 V N -0.814 119.171 119.914 0.119 0.000 2.453 132 V HA -0.322 3.798 4.120 0.000 0.000 0.252 132 V C 2.384 178.561 176.094 0.138 0.000 1.068 132 V CA 2.891 65.257 62.300 0.110 0.000 1.070 132 V CB -1.558 30.339 31.823 0.124 0.000 0.664 132 V HN 0.830 nan 8.190 nan 0.000 0.461 133 H N 0.158 119.288 119.070 0.101 0.000 2.329 133 H HA 0.039 4.595 4.556 0.000 0.000 0.306 133 H C 2.374 177.787 175.328 0.140 0.000 1.062 133 H CA 1.997 58.123 56.048 0.130 0.000 1.364 133 H CB -0.188 29.673 29.762 0.165 0.000 1.409 133 H HN 0.437 nan 8.280 nan 0.000 0.519 134 Q N -0.213 119.676 119.800 0.148 0.000 2.152 134 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 134 Q C 2.354 178.370 176.000 0.027 0.000 0.985 134 Q CA 1.712 57.571 55.803 0.092 0.000 0.863 134 Q CB 0.064 28.877 28.738 0.126 0.000 0.904 134 Q HN 0.342 nan 8.270 nan 0.000 0.422 135 V N -0.490 119.429 119.914 0.007 0.000 2.229 135 V HA -0.239 3.881 4.120 0.000 0.000 0.243 135 V C 2.126 178.175 176.094 -0.075 0.000 1.042 135 V CA 1.689 63.963 62.300 -0.044 0.000 1.000 135 V CB -0.444 31.344 31.823 -0.059 0.000 0.637 135 V HN 0.200 nan 8.190 nan 0.000 0.446 136 V N -1.086 118.791 119.914 -0.061 0.000 2.427 136 V HA -0.253 3.867 4.120 0.000 0.000 0.248 136 V C 2.218 178.332 176.094 0.033 0.000 1.051 136 V CA 2.049 64.330 62.300 -0.032 0.000 1.048 136 V CB -0.924 30.884 31.823 -0.025 0.000 0.666 136 V HN 0.616 nan 8.190 nan 0.000 0.456 137 Y N 2.296 122.483 120.300 -0.188 0.000 2.165 137 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 137 Y C 2.375 178.249 175.900 -0.043 0.000 1.155 137 Y CA 1.469 59.469 58.100 -0.167 0.000 1.164 137 Y CB -0.942 37.297 38.460 -0.368 0.000 0.978 137 Y HN 0.196 nan 8.280 nan 0.000 0.513 138 G N 0.270 109.030 108.800 -0.068 0.000 2.446 138 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 138 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 138 G C 1.786 176.655 174.900 -0.052 0.000 1.168 138 G CA 1.213 46.258 45.100 -0.091 0.000 0.771 138 G HN 0.453 nan 8.290 nan 0.000 0.551 139 L N -0.179 121.021 121.223 -0.038 0.000 2.012 139 L HA -0.087 4.253 4.340 0.000 0.000 0.210 139 L C 3.026 180.004 176.870 0.180 0.000 1.073 139 L CA 1.259 56.105 54.840 0.010 0.000 0.748 139 L CB -0.389 41.444 42.059 -0.377 0.000 0.891 139 L HN 0.250 nan 8.230 nan 0.000 0.431 140 M N -1.018 118.722 119.600 0.232 0.000 2.530 140 M HA -0.149 4.331 4.480 0.000 0.000 0.261 140 M C 1.729 178.183 176.300 0.256 0.000 1.067 140 M CA 1.150 56.626 55.300 0.293 0.000 1.071 140 M CB -0.235 32.486 32.600 0.201 0.000 1.405 140 M HN 0.143 nan 8.290 nan 0.000 0.478 141 S N -1.004 114.756 115.700 0.101 0.000 2.505 141 S HA 0.312 4.782 4.470 0.000 0.000 0.216 141 S C 1.312 176.009 174.600 0.161 0.000 1.018 141 S CA 0.386 58.608 58.200 0.036 0.000 0.911 141 S CB 0.794 63.893 63.200 -0.169 0.000 0.818 141 S HN 0.665 nan 8.310 nan 0.000 0.497 142 G N 2.633 111.592 108.800 0.265 0.000 2.171 142 G HA2 -0.197 3.763 3.960 0.000 0.000 0.238 142 G HA3 -0.197 3.763 3.960 0.000 0.000 0.238 142 G C -0.460 174.529 174.900 0.147 0.000 1.039 142 G CA 0.088 45.341 45.100 0.254 0.000 0.759 142 G HN 0.476 nan 8.290 nan 0.000 0.501 143 D N 0.947 121.410 120.400 0.105 0.000 2.462 143 D HA 0.395 5.035 4.640 0.000 0.000 0.249 143 D C 1.708 178.035 176.300 0.045 0.000 1.117 143 D CA 0.273 54.306 54.000 0.055 0.000 0.900 143 D CB 0.331 41.136 40.800 0.009 0.000 1.039 143 D HN 0.210 nan 8.370 nan 0.000 0.516 144 T N -0.032 114.554 114.554 0.053 0.000 3.163 144 T HA 0.048 4.398 4.350 0.000 0.000 0.260 144 T C 1.912 176.601 174.700 -0.019 0.000 1.156 144 T CA 0.477 62.574 62.100 -0.005 0.000 1.072 144 T CB 0.076 68.928 68.868 -0.026 0.000 0.937 144 T HN 0.305 nan 8.240 nan 0.000 0.528 145 G N 2.303 111.109 108.800 0.010 0.000 2.719 145 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 145 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 145 G C 1.878 176.777 174.900 -0.001 0.000 1.234 145 G CA 1.302 46.412 45.100 0.017 0.000 0.788 145 G HN 0.743 nan 8.290 nan 0.000 0.619 146 A N 0.047 122.864 122.820 -0.006 0.000 1.940 146 A HA 0.065 4.385 4.320 0.000 0.000 0.219 146 A C 2.434 179.993 177.584 -0.042 0.000 1.176 146 A CA 1.597 53.628 52.037 -0.010 0.000 0.631 146 A CB -0.410 18.592 19.000 0.004 0.000 0.814 146 A HN 0.420 nan 8.150 nan 0.000 0.446 147 L N -0.554 120.621 121.223 -0.079 0.000 1.970 147 L HA -0.240 4.100 4.340 0.000 0.000 0.212 147 L C 2.601 179.396 176.870 -0.125 0.000 1.071 147 L CA 2.344 57.102 54.840 -0.136 0.000 0.751 147 L CB -0.558 41.381 42.059 -0.200 0.000 0.889 147 L HN 0.514 nan 8.230 nan 0.000 0.432 148 E N -0.900 119.245 120.200 -0.092 0.000 2.097 148 E HA -0.245 4.105 4.350 0.000 0.000 0.196 148 E C 1.898 178.472 176.600 -0.044 0.000 1.000 148 E CA 2.059 58.425 56.400 -0.058 0.000 0.804 148 E CB -0.158 29.547 29.700 0.010 0.000 0.740 148 E HN 0.518 nan 8.360 nan 0.000 0.454 149 T N 0.488 115.024 114.554 -0.030 0.000 2.684 149 T HA -0.193 4.157 4.350 0.000 0.000 0.267 149 T C 1.949 176.632 174.700 -0.028 0.000 1.036 149 T CA 1.392 63.480 62.100 -0.021 0.000 1.148 149 T CB -0.261 68.603 68.868 -0.007 0.000 0.863 149 T HN 0.297 nan 8.240 nan 0.000 0.436 150 A N 0.661 123.459 122.820 -0.036 0.000 1.968 150 A HA 0.132 4.452 4.320 0.000 0.000 0.217 150 A C 2.293 179.851 177.584 -0.044 0.000 1.169 150 A CA 0.886 52.904 52.037 -0.033 0.000 0.638 150 A CB -0.684 18.297 19.000 -0.031 0.000 0.812 150 A HN 0.458 nan 8.150 nan 0.000 0.446 151 L N -0.357 120.823 121.223 -0.071 0.000 2.056 151 L HA -0.188 4.152 4.340 0.000 0.000 0.207 151 L C 2.315 179.146 176.870 -0.065 0.000 1.078 151 L CA 1.067 55.863 54.840 -0.073 0.000 0.749 151 L CB -0.529 41.459 42.059 -0.118 0.000 0.901 151 L HN 0.356 nan 8.230 nan 0.000 0.433 152 N N 0.426 119.094 118.700 -0.054 0.000 2.104 152 N HA -0.161 4.579 4.740 0.000 0.000 0.190 152 N C 1.782 177.266 175.510 -0.043 0.000 1.024 152 N CA 1.627 54.649 53.050 -0.047 0.000 0.853 152 N CB -0.641 37.823 38.487 -0.037 0.000 1.008 152 N HN 0.355 nan 8.380 nan 0.000 0.424 153 G N 0.452 109.230 108.800 -0.037 0.000 2.470 153 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 153 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 153 G C 1.604 176.481 174.900 -0.039 0.000 1.121 153 G CA 0.291 45.373 45.100 -0.030 0.000 0.766 153 G HN 0.302 nan 8.290 nan 0.000 0.553 154 I N -0.039 120.491 120.570 -0.065 0.000 2.480 154 I HA 0.034 4.204 4.170 0.000 0.000 0.251 154 I C 2.315 178.369 176.117 -0.104 0.000 1.124 154 I CA 0.521 61.749 61.300 -0.120 0.000 1.444 154 I CB -0.034 37.830 38.000 -0.228 0.000 1.098 154 I HN 0.090 nan 8.210 nan 0.000 0.428 155 L N 0.095 121.259 121.223 -0.098 0.000 2.418 155 L HA -0.077 4.263 4.340 0.000 0.000 0.218 155 L C 1.822 178.741 176.870 0.081 0.000 1.125 155 L CA 0.453 55.276 54.840 -0.028 0.000 0.835 155 L CB -0.494 41.508 42.059 -0.095 0.000 0.953 155 L HN 0.195 nan 8.230 nan 0.000 0.454 156 D N 0.627 121.039 120.400 0.021 0.000 2.310 156 D HA -0.168 4.472 4.640 0.000 0.000 0.212 156 D C 1.263 177.558 176.300 -0.008 0.000 0.965 156 D CA 0.914 54.917 54.000 0.005 0.000 0.879 156 D CB 0.124 40.914 40.800 -0.017 0.000 0.921 156 D HN 0.233 nan 8.370 nan 0.000 0.510 157 D N -1.253 119.136 120.400 -0.018 0.000 2.355 157 D HA -0.061 4.579 4.640 0.000 0.000 0.218 157 D C 0.316 176.409 176.300 -0.345 0.000 1.004 157 D CA 0.427 54.316 54.000 -0.185 0.000 0.880 157 D CB -0.022 40.613 40.800 -0.275 0.000 0.911 157 D HN 0.414 nan 8.370 nan 0.000 0.528 158 Y N -0.890 119.363 120.300 -0.080 0.000 2.682 158 Y HA 0.368 4.918 4.550 0.000 0.000 0.251 158 Y C 1.591 177.462 175.900 -0.049 0.000 1.172 158 Y CA -0.712 57.353 58.100 -0.058 0.000 1.186 158 Y CB 0.406 38.828 38.460 -0.063 0.000 1.216 158 Y HN -0.088 nan 8.280 nan 0.000 0.540 159 G N 1.322 110.168 108.800 0.075 0.000 2.321 159 G HA2 -0.294 3.666 3.960 0.000 0.000 0.287 159 G HA3 -0.294 3.666 3.960 0.000 0.000 0.287 159 G C -0.217 174.700 174.900 0.030 0.000 1.018 159 G CA 0.483 45.604 45.100 0.034 0.000 0.855 159 G HN 0.359 nan 8.290 nan 0.000 0.507 160 L N -0.324 120.921 121.223 0.035 0.000 2.319 160 L HA 0.808 5.148 4.340 0.000 0.000 0.267 160 L C 0.836 177.688 176.870 -0.031 0.000 1.011 160 L CA -0.336 54.499 54.840 -0.008 0.000 0.818 160 L CB 2.063 44.104 42.059 -0.031 0.000 1.316 160 L HN 0.391 nan 8.230 nan 0.000 0.432 161 S N -0.323 115.348 115.700 -0.049 0.000 2.998 161 S HA 0.407 4.877 4.470 0.000 0.000 0.307 161 S C 0.577 175.135 174.600 -0.071 0.000 1.063 161 S CA -0.038 58.129 58.200 -0.055 0.000 0.895 161 S CB 1.091 64.259 63.200 -0.053 0.000 1.362 161 S HN 0.391 nan 8.310 nan 0.000 0.657 162 V N -0.310 119.568 119.914 -0.060 0.000 3.406 162 V HA 0.210 4.330 4.120 0.000 0.000 0.263 162 V C 1.303 177.374 176.094 -0.037 0.000 1.172 162 V CA 0.664 62.933 62.300 -0.051 0.000 1.140 162 V CB -1.315 30.517 31.823 0.016 0.000 0.784 162 V HN 0.678 nan 8.190 nan 0.000 0.467 163 N N 1.358 120.026 118.700 -0.054 0.000 2.512 163 N HA 0.011 4.751 4.740 0.000 0.000 0.183 163 N C 0.842 176.321 175.510 -0.051 0.000 1.073 163 N CA 0.690 53.711 53.050 -0.047 0.000 0.911 163 N CB -0.206 38.239 38.487 -0.070 0.000 0.964 163 N HN 0.572 nan 8.380 nan 0.000 0.447 164 S N 0.226 115.881 115.700 -0.076 0.000 2.576 164 S HA 0.189 4.659 4.470 0.000 0.000 0.276 164 S C 0.929 175.443 174.600 -0.142 0.000 1.339 164 S CA -0.595 57.551 58.200 -0.089 0.000 1.039 164 S CB 1.198 64.341 63.200 -0.095 0.000 0.902 164 S HN 0.393 nan 8.310 nan 0.000 0.516 165 T N -0.575 113.911 114.554 -0.113 0.000 2.927 165 T HA 0.471 4.821 4.350 0.000 0.000 0.281 165 T C 0.821 175.395 174.700 -0.211 0.000 0.998 165 T CA -0.722 61.302 62.100 -0.127 0.000 1.019 165 T CB 0.160 69.028 68.868 -0.000 0.000 1.061 165 T HN 0.329 nan 8.240 nan 0.000 0.518 166 F N 0.732 120.556 119.950 -0.210 0.000 2.065 166 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 166 F C 2.458 178.044 175.800 -0.357 0.000 1.112 166 F CA 1.787 59.505 58.000 -0.469 0.000 1.212 166 F CB -0.505 37.890 39.000 -1.008 0.000 0.975 166 F HN 0.569 nan 8.300 nan 0.000 0.476 167 D N 0.061 120.440 120.400 -0.035 0.000 2.126 167 D HA -0.215 4.425 4.640 0.000 0.000 0.190 167 D C 2.226 178.575 176.300 0.082 0.000 1.001 167 D CA 1.554 55.625 54.000 0.118 0.000 0.841 167 D CB -0.612 40.264 40.800 0.127 0.000 0.949 167 D HN 0.396 nan 8.370 nan 0.000 0.446 168 Q N 0.001 119.817 119.800 0.026 0.000 2.045 168 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 168 Q C 2.429 178.428 176.000 -0.001 0.000 0.991 168 Q CA 1.250 57.059 55.803 0.011 0.000 0.851 168 Q CB -0.160 28.569 28.738 -0.015 0.000 0.911 168 Q HN 0.191 nan 8.270 nan 0.000 0.418 169 V N 0.997 120.885 119.914 -0.042 0.000 2.407 169 V HA -0.279 3.841 4.120 0.000 0.000 0.248 169 V C 2.271 178.373 176.094 0.014 0.000 1.055 169 V CA 1.660 63.922 62.300 -0.062 0.000 1.049 169 V CB -1.119 30.642 31.823 -0.104 0.000 0.662 169 V HN 0.407 nan 8.190 nan 0.000 0.455 170 A N 0.390 123.272 122.820 0.102 0.000 1.851 170 A HA -0.169 4.151 4.320 0.000 0.000 0.216 170 A C 2.471 180.120 177.584 0.107 0.000 1.195 170 A CA 2.383 54.525 52.037 0.174 0.000 0.622 170 A CB -0.997 18.208 19.000 0.341 0.000 0.831 170 A HN 0.573 nan 8.150 nan 0.000 0.444 171 A N -0.237 122.640 122.820 0.095 0.000 1.902 171 A HA 0.141 4.461 4.320 0.000 0.000 0.217 171 A C 2.474 180.104 177.584 0.077 0.000 1.181 171 A CA 2.188 54.272 52.037 0.077 0.000 0.623 171 A CB -1.116 17.926 19.000 0.069 0.000 0.818 171 A HN 1.246 nan 8.150 nan 0.000 0.443 172 A N -0.394 122.463 122.820 0.061 0.000 2.131 172 A HA -0.021 4.299 4.320 0.000 0.000 0.220 172 A C 1.739 179.407 177.584 0.141 0.000 1.158 172 A CA 1.952 54.044 52.037 0.091 0.000 0.665 172 A CB -1.017 17.997 19.000 0.023 0.000 0.795 172 A HN 0.884 nan 8.150 nan 0.000 0.460 173 T N -2.663 111.944 114.554 0.088 0.000 3.256 173 T HA 0.667 5.016 4.350 0.000 0.000 0.249 173 T C 0.513 175.298 174.700 0.141 0.000 0.975 173 T CA 0.095 62.286 62.100 0.151 0.000 1.011 173 T CB -0.279 68.664 68.868 0.124 0.000 1.127 173 T HN 0.703 nan 8.240 nan 0.000 0.543 174 A N 0.000 122.896 122.820 0.127 0.000 2.254 174 A HA 0.000 4.320 4.320 0.000 0.000 0.244 174 A CA 0.000 52.092 52.037 0.091 0.000 0.836 174 A CB 0.000 19.048 19.000 0.081 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486