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 1yna_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTPNSEGWHD GYYYSWWSDG GAQATYTNLE GGTYEISWGD GGNLVGGKGW DATA SEQUENCE NPGLNARAIH FEGVYQPNGN SYLAVYGWTR NPLVEYYIVE NFGTYDPSSG DATA SEQUENCE ATDLGTVEcD GSIYRLGKTT RVNAPSIDGT QTFDQYWSVR QDKRTSGTVQ DATA SEQUENCE TGcHFDAWAR AGLNVNGDHY YQIVATEGYF SSGYARITVA DVG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.785 174.700 0.141 0.000 1.109 2 T CA 0.000 62.165 62.100 0.109 0.000 1.349 2 T CB 0.000 68.924 68.868 0.093 0.000 0.612 3 T N 5.700 120.367 114.554 0.189 0.000 2.871 3 T HA 0.231 4.730 4.350 0.249 0.000 0.296 3 T C -2.135 172.799 174.700 0.391 0.000 0.998 3 T CA -0.427 61.799 62.100 0.211 0.000 1.162 3 T CB -0.067 68.825 68.868 0.039 0.000 0.947 3 T HN 0.254 nan 8.240 nan 0.000 0.536 4 P HA 0.085 nan 4.420 nan 0.000 0.269 4 P C 0.086 177.530 177.300 0.239 0.000 1.209 4 P CA -0.498 62.703 63.100 0.169 0.000 0.776 4 P CB 0.387 32.151 31.700 0.107 0.000 0.876 5 N N 0.733 119.452 118.700 0.032 0.000 2.353 5 N HA 0.150 5.039 4.740 0.249 0.000 0.248 5 N C 0.105 175.676 175.510 0.102 0.000 1.240 5 N CA 0.798 53.820 53.050 -0.047 0.000 0.862 5 N CB -0.168 38.255 38.487 -0.106 0.000 1.086 5 N HN 0.293 nan 8.380 nan 0.000 0.453 6 S N 0.022 115.799 115.700 0.128 0.000 2.547 6 S HA 0.456 5.075 4.470 0.249 0.000 0.270 6 S C -1.692 172.859 174.600 -0.081 0.000 1.150 6 S CA -0.814 57.461 58.200 0.125 0.000 0.850 6 S CB 1.337 64.730 63.200 0.323 0.000 1.118 6 S HN 0.616 nan 8.310 nan 0.000 0.461 7 E N 1.338 121.348 120.200 -0.315 0.000 2.352 7 E HA 0.622 5.121 4.350 0.249 0.000 0.280 7 E C -0.358 175.693 176.600 -0.915 0.000 0.930 7 E CA -0.264 55.678 56.400 -0.762 0.000 0.765 7 E CB 1.653 31.149 29.700 -0.339 0.000 1.219 7 E HN 1.074 nan 8.360 nan 0.000 0.434 8 G N 2.042 109.893 108.800 -1.582 0.000 2.398 8 G HA2 0.093 4.202 3.960 0.249 0.000 0.251 8 G HA3 0.093 4.202 3.960 0.249 0.000 0.251 8 G C -2.043 172.140 174.900 -1.194 0.000 1.277 8 G CA -0.772 43.676 45.100 -1.087 0.000 0.927 8 G HN 0.388 nan 8.290 nan 0.000 0.477 9 W N 0.763 121.974 121.300 -0.149 0.000 2.496 9 W HA 0.768 5.576 4.660 0.247 0.000 0.327 9 W C 0.012 176.704 176.519 0.289 0.000 1.086 9 W CA -0.394 56.996 57.345 0.074 0.000 1.222 9 W CB 1.474 30.982 29.460 0.080 0.000 1.304 9 W HN 0.591 nan 8.180 nan 0.000 0.547 10 H N 3.088 122.407 119.070 0.415 0.000 3.181 10 H HA 0.113 4.818 4.556 0.247 0.000 0.331 10 H C -0.718 174.763 175.328 0.255 0.000 0.988 10 H CA -0.420 55.777 56.048 0.248 0.000 1.449 10 H CB 1.247 31.042 29.762 0.054 0.000 1.749 10 H HN 0.599 nan 8.280 nan 0.000 0.501 11 D N 3.796 124.065 120.400 -0.218 0.000 2.800 11 D HA -0.162 4.627 4.640 0.249 0.000 0.232 11 D C 1.254 177.647 176.300 0.154 0.000 1.137 11 D CA 2.152 56.098 54.000 -0.090 0.000 0.718 11 D CB -1.257 39.461 40.800 -0.137 0.000 1.084 11 D HN 1.102 nan 8.370 nan 0.000 0.432 12 G N -2.109 106.778 108.800 0.144 0.000 2.199 12 G HA2 -0.361 3.748 3.960 0.249 0.000 0.254 12 G HA3 -0.361 3.748 3.960 0.249 0.000 0.254 12 G C 0.114 175.038 174.900 0.040 0.000 0.982 12 G CA 0.367 45.499 45.100 0.053 0.000 0.632 12 G HN 0.465 nan 8.290 nan 0.000 0.529 13 Y N -0.805 119.656 120.300 0.269 0.000 2.420 13 Y HA 0.670 5.366 4.550 0.243 0.000 0.334 13 Y C 0.407 176.436 175.900 0.215 0.000 1.094 13 Y CA -1.320 56.879 58.100 0.165 0.000 1.126 13 Y CB 1.053 39.510 38.460 -0.005 0.000 1.217 13 Y HN 0.162 nan 8.280 nan 0.000 0.462 14 Y N 3.141 123.387 120.300 -0.090 0.000 2.326 14 Y HA 0.311 5.009 4.550 0.247 0.000 0.333 14 Y C -0.678 175.102 175.900 -0.200 0.000 1.240 14 Y CA -0.501 57.294 58.100 -0.507 0.000 1.365 14 Y CB 0.437 38.419 38.460 -0.797 0.000 1.289 14 Y HN 0.531 nan 8.280 nan 0.000 0.548 15 Y N 0.707 120.589 120.300 -0.696 0.000 2.562 15 Y HA 0.664 5.362 4.550 0.246 0.000 0.345 15 Y C -1.420 174.140 175.900 -0.566 0.000 1.045 15 Y CA -1.315 56.520 58.100 -0.442 0.000 1.028 15 Y CB 1.486 39.810 38.460 -0.227 0.000 1.297 15 Y HN 0.454 nan 8.280 nan 0.000 0.463 16 S N 4.074 119.523 115.700 -0.418 0.000 2.571 16 S HA 0.516 5.135 4.470 0.249 0.000 0.284 16 S C -2.118 172.382 174.600 -0.166 0.000 1.128 16 S CA -0.457 57.492 58.200 -0.419 0.000 0.970 16 S CB 0.851 63.700 63.200 -0.586 0.000 1.039 16 S HN 0.960 nan 8.310 nan 0.000 0.485 17 W N 6.957 128.055 121.300 -0.337 0.000 2.715 17 W HA 0.603 5.410 4.660 0.245 0.000 0.331 17 W C -2.654 173.819 176.519 -0.076 0.000 1.031 17 W CA -1.064 56.033 57.345 -0.414 0.000 1.237 17 W CB 1.362 30.317 29.460 -0.842 0.000 1.378 17 W HN 0.793 nan 8.180 nan 0.000 0.454 18 W N 6.367 127.016 121.300 -1.086 0.000 3.129 18 W HA 0.504 5.312 4.660 0.248 0.000 0.333 18 W C -1.374 174.471 176.519 -1.124 0.000 1.141 18 W CA -0.372 56.402 57.345 -0.951 0.000 1.224 18 W CB 1.734 30.960 29.460 -0.390 0.000 1.393 18 W HN 0.417 nan 8.180 nan 0.000 0.499 19 S N 2.420 116.975 115.700 -1.907 0.000 2.588 19 S HA 0.326 4.946 4.470 0.249 0.000 0.275 19 S C -0.089 173.423 174.600 -1.813 0.000 1.130 19 S CA -0.272 56.937 58.200 -1.652 0.000 0.855 19 S CB 1.810 64.447 63.200 -0.939 0.000 1.116 19 S HN 0.564 nan 8.310 nan 0.000 0.472 20 D N -0.058 119.604 120.400 -1.230 0.000 2.349 20 D HA 0.246 5.035 4.640 0.249 0.000 0.224 20 D C 1.499 177.568 176.300 -0.385 0.000 1.029 20 D CA 0.799 54.396 54.000 -0.672 0.000 0.879 20 D CB -0.574 40.077 40.800 -0.248 0.000 0.906 20 D HN 1.448 nan 8.370 nan 0.000 0.528 21 G N -0.645 107.916 108.800 -0.398 0.000 2.199 21 G HA2 -0.266 3.844 3.960 0.249 0.000 0.254 21 G HA3 -0.266 3.844 3.960 0.249 0.000 0.254 21 G C 1.196 176.003 174.900 -0.156 0.000 0.982 21 G CA 0.313 45.276 45.100 -0.228 0.000 0.632 21 G HN 0.703 nan 8.290 nan 0.000 0.529 22 G N 0.139 108.828 108.800 -0.184 0.000 2.603 22 G HA2 0.552 4.661 3.960 0.249 0.000 0.214 22 G HA3 0.552 4.661 3.960 0.249 0.000 0.214 22 G C 0.831 175.635 174.900 -0.160 0.000 1.140 22 G CA 1.399 46.410 45.100 -0.148 0.000 0.800 22 G HN 1.645 nan 8.290 nan 0.000 0.533 23 A N -0.274 122.433 122.820 -0.188 0.000 2.295 23 A HA 0.671 5.141 4.320 0.249 0.000 0.318 23 A C -0.048 177.529 177.584 -0.011 0.000 1.134 23 A CA -0.495 51.472 52.037 -0.116 0.000 0.827 23 A CB 0.755 19.679 19.000 -0.127 0.000 1.136 23 A HN 0.231 nan 8.150 nan 0.000 0.493 24 Q N 0.193 120.016 119.800 0.038 0.000 2.295 24 Q HA 0.518 5.007 4.340 0.249 0.000 0.259 24 Q C -0.493 175.599 176.000 0.153 0.000 0.976 24 Q CA 0.123 55.972 55.803 0.075 0.000 0.923 24 Q CB 0.644 29.416 28.738 0.058 0.000 1.185 24 Q HN 1.007 nan 8.270 nan 0.000 0.410 25 A N 3.165 126.088 122.820 0.172 0.000 2.577 25 A HA 0.581 5.050 4.320 0.249 0.000 0.297 25 A C -1.134 176.536 177.584 0.143 0.000 1.060 25 A CA -0.650 51.532 52.037 0.242 0.000 0.697 25 A CB 2.140 21.383 19.000 0.405 0.000 1.281 25 A HN 0.564 nan 8.150 nan 0.000 0.402 26 T N 1.859 116.444 114.554 0.051 0.000 2.809 26 T HA 0.530 5.030 4.350 0.249 0.000 0.284 26 T C -1.362 173.183 174.700 -0.259 0.000 0.992 26 T CA -0.023 62.029 62.100 -0.080 0.000 0.957 26 T CB 0.622 69.467 68.868 -0.037 0.000 0.942 26 T HN 0.572 nan 8.240 nan 0.000 0.439 27 Y N 2.604 122.504 120.300 -0.667 0.000 2.335 27 Y HA 0.585 5.283 4.550 0.246 0.000 0.338 27 Y C -0.410 175.181 175.900 -0.514 0.000 0.977 27 Y CA -0.402 57.192 58.100 -0.843 0.000 1.114 27 Y CB 1.334 38.684 38.460 -1.849 0.000 1.182 27 Y HN 0.548 nan 8.280 nan 0.000 0.463 28 T N 5.990 119.953 114.554 -0.985 0.000 2.879 28 T HA 0.258 4.757 4.350 0.249 0.000 0.290 28 T C -1.067 173.139 174.700 -0.824 0.000 0.993 28 T CA -1.001 60.694 62.100 -0.675 0.000 0.975 28 T CB 0.603 69.246 68.868 -0.374 0.000 0.981 28 T HN 0.522 nan 8.240 nan 0.000 0.439 29 N N 3.543 121.833 118.700 -0.684 0.000 2.420 29 N HA 0.331 5.221 4.740 0.249 0.000 0.262 29 N C -0.102 175.141 175.510 -0.445 0.000 1.144 29 N CA -0.067 52.582 53.050 -0.668 0.000 0.952 29 N CB 0.711 38.503 38.487 -1.159 0.000 1.081 29 N HN 0.517 nan 8.380 nan 0.000 0.480 30 L N 0.794 121.873 121.223 -0.240 0.000 2.635 30 L HA 0.355 4.845 4.340 0.249 0.000 0.250 30 L C 1.066 177.983 176.870 0.078 0.000 1.117 30 L CA -0.948 53.845 54.840 -0.079 0.000 0.834 30 L CB 0.310 42.314 42.059 -0.091 0.000 1.544 30 L HN 0.266 nan 8.230 nan 0.000 0.511 31 E N 0.409 120.653 120.200 0.073 0.000 2.390 31 E HA 0.255 4.754 4.350 0.249 0.000 0.261 31 E C 0.494 177.132 176.600 0.064 0.000 1.076 31 E CA 0.804 57.264 56.400 0.100 0.000 0.905 31 E CB 0.682 30.415 29.700 0.055 0.000 0.984 31 E HN 0.707 nan 8.360 nan 0.000 0.427 32 G N 2.486 111.339 108.800 0.088 0.000 2.622 32 G HA2 -0.342 3.767 3.960 0.249 0.000 0.307 32 G HA3 -0.342 3.767 3.960 0.249 0.000 0.307 32 G C 0.763 175.530 174.900 -0.223 0.000 1.226 32 G CA 0.201 45.350 45.100 0.081 0.000 0.997 32 G HN 0.695 nan 8.290 nan 0.000 0.551 33 G N 0.075 108.543 108.800 -0.553 0.000 3.383 33 G HA2 0.466 4.575 3.960 0.249 0.000 0.251 33 G HA3 0.466 4.575 3.960 0.249 0.000 0.251 33 G C 0.446 175.158 174.900 -0.313 0.000 1.203 33 G CA 1.304 45.848 45.100 -0.926 0.000 0.852 33 G HN 0.876 nan 8.290 nan 0.000 0.531 34 T N 0.623 115.081 114.554 -0.160 0.000 2.829 34 T HA 0.564 5.063 4.350 0.249 0.000 0.282 34 T C -0.795 173.869 174.700 -0.060 0.000 0.990 34 T CA -0.235 61.796 62.100 -0.114 0.000 1.028 34 T CB 1.201 70.008 68.868 -0.101 0.000 0.951 34 T HN 0.363 nan 8.240 nan 0.000 0.460 35 Y N -0.231 119.958 120.300 -0.185 0.000 2.638 35 Y HA 0.821 5.516 4.550 0.242 0.000 0.339 35 Y C -0.763 174.948 175.900 -0.315 0.000 1.084 35 Y CA -1.412 56.499 58.100 -0.315 0.000 1.068 35 Y CB 1.641 39.919 38.460 -0.304 0.000 1.294 35 Y HN 0.590 nan 8.280 nan 0.000 0.480 36 E N 1.964 121.971 120.200 -0.321 0.000 2.308 36 E HA 0.638 5.138 4.350 0.249 0.000 0.275 36 E C -1.992 174.425 176.600 -0.305 0.000 0.890 36 E CA -0.806 55.389 56.400 -0.342 0.000 0.754 36 E CB 2.074 31.621 29.700 -0.256 0.000 1.207 36 E HN 0.770 nan 8.360 nan 0.000 0.426 37 I N 2.366 122.817 120.570 -0.198 0.000 2.499 37 I HA 0.331 4.650 4.170 0.249 0.000 0.288 37 I C -0.524 175.652 176.117 0.098 0.000 1.048 37 I CA -0.856 60.443 61.300 -0.003 0.000 1.062 37 I CB 2.136 40.272 38.000 0.226 0.000 1.238 37 I HN 0.278 nan 8.210 nan 0.000 0.426 38 S N 6.163 121.974 115.700 0.185 0.000 2.561 38 S HA 0.734 5.353 4.470 0.249 0.000 0.303 38 S C -1.488 173.310 174.600 0.330 0.000 1.110 38 S CA -0.486 57.862 58.200 0.246 0.000 1.034 38 S CB 0.867 64.182 63.200 0.192 0.000 1.010 38 S HN 0.596 nan 8.310 nan 0.000 0.482 39 W N 3.050 124.395 121.300 0.076 0.000 3.107 39 W HA 0.856 5.665 4.660 0.247 0.000 0.331 39 W C -0.370 176.178 176.519 0.047 0.000 1.204 39 W CA -0.886 56.500 57.345 0.068 0.000 1.184 39 W CB 0.471 29.988 29.460 0.096 0.000 1.421 39 W HN 0.805 nan 8.180 nan 0.000 0.544 40 G N 0.830 109.743 108.800 0.189 0.000 2.816 40 G HA2 0.375 4.484 3.960 0.249 0.000 0.288 40 G HA3 0.375 4.484 3.960 0.249 0.000 0.288 40 G C -1.345 173.646 174.900 0.152 0.000 1.334 40 G CA -0.873 44.273 45.100 0.077 0.000 0.978 40 G HN 0.589 nan 8.290 nan 0.000 0.493 41 D N -1.384 119.068 120.400 0.087 0.000 2.390 41 D HA 0.428 5.217 4.640 0.249 0.000 0.236 41 D C 1.279 177.573 176.300 -0.011 0.000 1.189 41 D CA 1.753 55.799 54.000 0.077 0.000 0.887 41 D CB 1.076 41.931 40.800 0.093 0.000 1.198 41 D HN 1.005 nan 8.370 nan 0.000 0.444 42 G N 0.065 108.767 108.800 -0.164 0.000 2.813 42 G HA2 0.190 4.299 3.960 0.249 0.000 0.194 42 G HA3 0.190 4.299 3.960 0.249 0.000 0.194 42 G C 0.438 174.852 174.900 -0.809 0.000 1.010 42 G CA 0.350 45.284 45.100 -0.277 0.000 0.771 42 G HN 1.023 nan 8.290 nan 0.000 0.485 43 G N -0.515 107.602 108.800 -1.139 0.000 2.341 43 G HA2 0.454 4.563 3.960 0.249 0.000 0.299 43 G HA3 0.454 4.563 3.960 0.249 0.000 0.299 43 G C -1.796 172.657 174.900 -0.745 0.000 1.274 43 G CA 0.032 44.404 45.100 -1.213 0.000 0.853 43 G HN 0.587 nan 8.290 nan 0.000 0.493 44 N N -0.417 118.075 118.700 -0.346 0.000 2.456 44 N HA 0.647 5.536 4.740 0.249 0.000 0.288 44 N C -0.709 174.714 175.510 -0.143 0.000 1.059 44 N CA -0.494 52.564 53.050 0.014 0.000 0.946 44 N CB 1.079 39.815 38.487 0.414 0.000 1.150 44 N HN 0.648 nan 8.380 nan 0.000 0.479 45 L N 0.984 122.132 121.223 -0.126 0.000 2.466 45 L HA 0.790 5.280 4.340 0.249 0.000 0.258 45 L C -1.397 175.396 176.870 -0.128 0.000 0.973 45 L CA -1.006 53.688 54.840 -0.242 0.000 0.826 45 L CB 1.659 43.582 42.059 -0.228 0.000 1.372 45 L HN 0.196 nan 8.230 nan 0.000 0.409 46 V N 0.631 120.497 119.914 -0.079 0.000 2.752 46 V HA 0.999 5.268 4.120 0.249 0.000 0.302 46 V C -0.514 175.640 176.094 0.099 0.000 1.133 46 V CA 0.721 63.014 62.300 -0.011 0.000 0.919 46 V CB 1.738 33.531 31.823 -0.050 0.000 1.026 46 V HN 1.304 nan 8.190 nan 0.000 0.429 47 G N 3.073 111.982 108.800 0.182 0.000 2.692 47 G HA2 0.931 5.041 3.960 0.249 0.000 0.291 47 G HA3 0.931 5.041 3.960 0.249 0.000 0.291 47 G C -0.427 174.401 174.900 -0.121 0.000 1.423 47 G CA -0.112 45.078 45.100 0.151 0.000 0.843 47 G HN 1.740 nan 8.290 nan 0.000 0.486 48 G N -0.684 107.902 108.800 -0.357 0.000 2.322 48 G HA2 0.529 4.638 3.960 0.249 0.000 0.295 48 G HA3 0.529 4.638 3.960 0.249 0.000 0.295 48 G C -1.717 172.926 174.900 -0.428 0.000 1.369 48 G CA -0.840 43.744 45.100 -0.861 0.000 0.821 48 G HN 0.596 nan 8.290 nan 0.000 0.536 49 K N -0.827 119.405 120.400 -0.280 0.000 2.281 49 K HA 0.821 5.290 4.320 0.249 0.000 0.242 49 K C 0.313 176.853 176.600 -0.099 0.000 0.971 49 K CA -0.030 56.216 56.287 -0.069 0.000 0.834 49 K CB 2.244 34.750 32.500 0.010 0.000 1.181 49 K HN 1.193 nan 8.250 nan 0.000 0.435 50 G N 0.523 109.198 108.800 -0.208 0.000 2.609 50 G HA2 0.182 4.292 3.960 0.249 0.000 0.082 50 G HA3 0.182 4.292 3.960 0.249 0.000 0.082 50 G C -1.750 172.750 174.900 -0.666 0.000 1.075 50 G CA -0.643 44.094 45.100 -0.604 0.000 1.172 50 G HN 0.487 nan 8.290 nan 0.000 0.532 51 W N 0.147 121.562 121.300 0.191 0.000 3.031 51 W HA 0.717 5.527 4.660 0.250 0.000 0.337 51 W C -1.027 175.430 176.519 -0.103 0.000 1.187 51 W CA -0.542 56.873 57.345 0.117 0.000 1.166 51 W CB 2.232 31.762 29.460 0.118 0.000 1.437 51 W HN 0.490 nan 8.180 nan 0.000 0.551 52 N N 2.307 121.038 118.700 0.052 0.000 2.572 52 N HA 0.317 5.206 4.740 0.249 0.000 0.287 52 N C -2.799 172.754 175.510 0.072 0.000 1.136 52 N CA -1.084 51.817 53.050 -0.249 0.000 0.900 52 N CB 2.077 39.866 38.487 -1.163 0.000 1.484 52 N HN -0.016 nan 8.380 nan 0.000 0.526 53 P HA 0.383 nan 4.420 nan 0.000 0.279 53 P C 0.464 177.796 177.300 0.054 0.000 1.252 53 P CA -0.289 62.827 63.100 0.027 0.000 0.811 53 P CB 0.771 32.508 31.700 0.061 0.000 1.035 54 G N 0.528 109.363 108.800 0.059 0.000 2.651 54 G HA2 0.492 4.601 3.960 0.249 0.000 0.260 54 G HA3 0.492 4.601 3.960 0.249 0.000 0.260 54 G C -0.624 174.004 174.900 -0.454 0.000 1.216 54 G CA -0.644 44.431 45.100 -0.042 0.000 0.913 54 G HN 0.453 nan 8.290 nan 0.000 0.535 55 L N -0.227 120.672 121.223 -0.541 0.000 2.341 55 L HA 0.313 4.802 4.340 0.249 0.000 0.267 55 L C 0.806 177.224 176.870 -0.754 0.000 1.009 55 L CA -1.018 53.435 54.840 -0.643 0.000 0.819 55 L CB 2.175 44.021 42.059 -0.354 0.000 1.323 55 L HN 0.391 nan 8.230 nan 0.000 0.425 56 N N 0.989 119.261 118.700 -0.712 0.000 2.309 56 N HA -0.018 4.871 4.740 0.249 0.000 0.182 56 N C 0.176 175.494 175.510 -0.320 0.000 1.018 56 N CA 0.875 53.470 53.050 -0.760 0.000 0.876 56 N CB 0.125 38.320 38.487 -0.486 0.000 0.972 56 N HN 0.639 nan 8.380 nan 0.000 0.434 57 A N 0.173 122.858 122.820 -0.226 0.000 2.586 57 A HA 0.494 4.964 4.320 0.249 0.000 0.320 57 A C -0.336 177.171 177.584 -0.127 0.000 1.281 57 A CA -0.590 51.381 52.037 -0.110 0.000 0.775 57 A CB 0.485 19.434 19.000 -0.085 0.000 1.122 57 A HN 0.101 nan 8.150 nan 0.000 0.470 58 R N 1.859 122.293 120.500 -0.111 0.000 2.621 58 R HA 0.703 5.192 4.340 0.249 0.000 0.292 58 R C -0.620 175.632 176.300 -0.081 0.000 0.969 58 R CA -0.484 55.518 56.100 -0.164 0.000 0.887 58 R CB 1.805 31.923 30.300 -0.303 0.000 1.180 58 R HN 0.690 nan 8.270 nan 0.000 0.450 59 A N 6.265 129.043 122.820 -0.069 0.000 2.391 59 A HA 0.371 4.840 4.320 0.249 0.000 0.316 59 A C -0.258 177.360 177.584 0.056 0.000 1.381 59 A CA -0.448 51.601 52.037 0.019 0.000 0.998 59 A CB -0.129 18.889 19.000 0.031 0.000 1.147 59 A HN 0.663 nan 8.150 nan 0.000 0.545 60 I N 3.566 124.214 120.570 0.131 0.000 2.321 60 I HA 0.237 4.556 4.170 0.249 0.000 0.291 60 I C 0.250 176.605 176.117 0.397 0.000 0.998 60 I CA -0.323 61.128 61.300 0.253 0.000 1.227 60 I CB 1.075 39.242 38.000 0.278 0.000 1.368 60 I HN 0.693 nan 8.210 nan 0.000 0.466 61 H N 7.636 126.911 119.070 0.342 0.000 2.472 61 H HA 0.549 5.249 4.556 0.239 0.000 0.338 61 H C -1.562 174.006 175.328 0.399 0.000 1.133 61 H CA -0.515 55.707 56.048 0.290 0.000 1.216 61 H CB 1.846 31.711 29.762 0.172 0.000 1.497 61 H HN 0.496 nan 8.280 nan 0.000 0.500 62 F N 1.797 121.523 119.950 -0.373 0.000 2.613 62 F HA 0.538 5.156 4.527 0.151 0.000 0.310 62 F C -1.466 174.154 175.800 -0.301 0.000 1.085 62 F CA -0.962 56.936 58.000 -0.169 0.000 0.945 62 F CB 1.554 40.546 39.000 -0.013 0.000 1.298 62 F HN 0.604 nan 8.300 nan 0.000 0.455 63 E N 1.295 121.466 120.200 -0.049 0.000 2.429 63 E HA 0.743 5.243 4.350 0.249 0.000 0.280 63 E C -0.650 175.977 176.600 0.045 0.000 1.068 63 E CA -0.932 55.425 56.400 -0.072 0.000 0.837 63 E CB 1.767 31.454 29.700 -0.023 0.000 1.357 63 E HN 1.706 nan 8.360 nan 0.000 0.455 64 G N -0.345 108.484 108.800 0.047 0.000 2.260 64 G HA2 0.160 4.269 3.960 0.249 0.000 0.250 64 G HA3 0.160 4.269 3.960 0.249 0.000 0.250 64 G C -1.504 173.452 174.900 0.092 0.000 1.340 64 G CA -0.337 44.792 45.100 0.049 0.000 1.056 64 G HN 0.676 nan 8.290 nan 0.000 0.471 65 V N 0.844 120.817 119.914 0.099 0.000 2.398 65 V HA 0.625 4.895 4.120 0.249 0.000 0.286 65 V C -0.956 175.270 176.094 0.221 0.000 1.026 65 V CA -0.381 62.014 62.300 0.160 0.000 0.868 65 V CB 1.271 33.218 31.823 0.207 0.000 0.982 65 V HN 0.904 nan 8.190 nan 0.000 0.443 66 Y N 4.478 124.840 120.300 0.104 0.000 2.402 66 Y HA 0.489 5.197 4.550 0.263 0.000 0.325 66 Y C -0.077 175.905 175.900 0.138 0.000 1.009 66 Y CA -0.679 57.499 58.100 0.130 0.000 1.278 66 Y CB 1.516 40.068 38.460 0.153 0.000 1.105 66 Y HN 0.679 nan 8.280 nan 0.000 0.476 67 Q N 8.118 127.798 119.800 -0.200 0.000 2.965 67 Q HA 0.312 4.801 4.340 0.249 0.000 0.288 67 Q C -2.653 173.165 176.000 -0.302 0.000 0.974 67 Q CA -2.037 53.643 55.803 -0.205 0.000 0.849 67 Q CB 1.390 30.105 28.738 -0.039 0.000 1.280 67 Q HN 0.437 nan 8.270 nan 0.000 0.441 68 P HA 0.079 nan 4.420 nan 0.000 0.276 68 P C -0.614 176.614 177.300 -0.121 0.000 1.244 68 P CA -0.361 62.622 63.100 -0.196 0.000 0.801 68 P CB 0.937 32.599 31.700 -0.063 0.000 1.006 69 N N 0.594 119.248 118.700 -0.077 0.000 2.746 69 N HA 0.436 5.325 4.740 0.249 0.000 0.250 69 N C 0.073 175.629 175.510 0.076 0.000 1.146 69 N CA 0.200 53.236 53.050 -0.023 0.000 0.828 69 N CB 0.304 38.744 38.487 -0.079 0.000 1.158 69 N HN 0.821 nan 8.380 nan 0.000 0.519 70 G N 1.896 110.779 108.800 0.138 0.000 2.337 70 G HA2 -0.211 3.898 3.960 0.249 0.000 0.197 70 G HA3 -0.211 3.898 3.960 0.249 0.000 0.197 70 G C -0.865 174.218 174.900 0.304 0.000 1.238 70 G CA -0.955 44.268 45.100 0.205 0.000 1.119 70 G HN 0.484 nan 8.290 nan 0.000 0.514 71 N N 1.090 120.004 118.700 0.357 0.000 2.434 71 N HA 0.463 5.352 4.740 0.249 0.000 0.268 71 N C -0.178 175.607 175.510 0.458 0.000 1.256 71 N CA 1.379 54.698 53.050 0.449 0.000 0.914 71 N CB 0.709 39.491 38.487 0.492 0.000 1.088 71 N HN 1.091 nan 8.380 nan 0.000 0.478 72 S N 3.064 119.040 115.700 0.460 0.000 2.578 72 S HA 0.558 5.177 4.470 0.249 0.000 0.272 72 S C -1.924 172.975 174.600 0.499 0.000 1.145 72 S CA -0.764 57.672 58.200 0.393 0.000 0.835 72 S CB 0.331 63.843 63.200 0.520 0.000 1.104 72 S HN 0.455 nan 8.310 nan 0.000 0.458 73 Y N 1.052 121.572 120.300 0.367 0.000 2.597 73 Y HA 0.879 5.576 4.550 0.245 0.000 0.340 73 Y C -1.740 174.256 175.900 0.160 0.000 1.097 73 Y CA -1.443 56.847 58.100 0.316 0.000 1.037 73 Y CB 0.923 39.516 38.460 0.221 0.000 1.305 73 Y HN 0.598 nan 8.280 nan 0.000 0.463 74 L N 2.764 124.120 121.223 0.221 0.000 2.343 74 L HA 0.975 5.464 4.340 0.249 0.000 0.278 74 L C -1.082 175.834 176.870 0.076 0.000 0.996 74 L CA -0.698 54.100 54.840 -0.069 0.000 0.831 74 L CB 1.004 42.713 42.059 -0.583 0.000 1.232 74 L HN 1.089 nan 8.230 nan 0.000 0.413 75 A N 4.054 126.955 122.820 0.134 0.000 2.572 75 A HA 0.744 5.213 4.320 0.249 0.000 0.295 75 A C -1.435 176.217 177.584 0.113 0.000 1.072 75 A CA -0.645 51.483 52.037 0.152 0.000 0.691 75 A CB 1.580 20.778 19.000 0.330 0.000 1.291 75 A HN 0.373 nan 8.150 nan 0.000 0.404 76 V N 2.023 121.995 119.914 0.096 0.000 2.508 76 V HA 0.352 4.621 4.120 0.249 0.000 0.281 76 V C -0.550 175.666 176.094 0.203 0.000 1.041 76 V CA 0.375 62.781 62.300 0.176 0.000 1.016 76 V CB 0.335 32.273 31.823 0.191 0.000 0.984 76 V HN 0.803 nan 8.190 nan 0.000 0.478 77 Y N 3.968 124.243 120.300 -0.042 0.000 2.421 77 Y HA 0.799 5.494 4.550 0.242 0.000 0.339 77 Y C 0.004 175.621 175.900 -0.471 0.000 0.996 77 Y CA -0.314 57.555 58.100 -0.384 0.000 1.046 77 Y CB 1.981 40.315 38.460 -0.210 0.000 1.226 77 Y HN 0.778 nan 8.280 nan 0.000 0.445 78 G N 2.498 110.268 108.800 -1.718 0.000 2.554 78 G HA2 0.461 4.571 3.960 0.249 0.000 0.306 78 G HA3 0.461 4.571 3.960 0.249 0.000 0.306 78 G C -2.505 171.466 174.900 -1.549 0.000 1.320 78 G CA -0.903 43.380 45.100 -1.360 0.000 0.800 78 G HN 0.548 nan 8.290 nan 0.000 0.481 79 W N -0.254 120.580 121.300 -0.778 0.000 2.950 79 W HA 0.671 5.483 4.660 0.253 0.000 0.340 79 W C 0.255 176.645 176.519 -0.216 0.000 1.139 79 W CA -0.364 56.662 57.345 -0.532 0.000 1.188 79 W CB 2.352 31.432 29.460 -0.633 0.000 1.426 79 W HN 0.739 nan 8.180 nan 0.000 0.531 80 T N -0.900 113.653 114.554 -0.002 0.000 2.930 80 T HA 0.798 5.297 4.350 0.249 0.000 0.290 80 T C -0.516 174.125 174.700 -0.099 0.000 1.052 80 T CA -1.114 60.917 62.100 -0.114 0.000 1.017 80 T CB 1.983 70.700 68.868 -0.251 0.000 1.137 80 T HN 0.441 nan 8.240 nan 0.000 0.511 81 R N 0.876 121.303 120.500 -0.120 0.000 2.778 81 R HA 0.501 4.990 4.340 0.249 0.000 0.277 81 R C -0.487 175.757 176.300 -0.093 0.000 0.977 81 R CA -0.999 55.026 56.100 -0.125 0.000 0.950 81 R CB 0.962 31.170 30.300 -0.154 0.000 1.165 81 R HN 0.846 nan 8.270 nan 0.000 0.474 82 N N 1.061 119.715 118.700 -0.076 0.000 2.667 82 N HA -0.115 4.774 4.740 0.249 0.000 0.263 82 N C -2.551 172.935 175.510 -0.040 0.000 1.038 82 N CA 0.572 53.592 53.050 -0.051 0.000 0.749 82 N CB -1.054 37.405 38.487 -0.048 0.000 0.892 82 N HN 0.453 nan 8.380 nan 0.000 0.546 83 P HA 0.255 nan 4.420 nan 0.000 0.283 83 P C 0.096 177.361 177.300 -0.058 0.000 1.271 83 P CA -0.907 62.175 63.100 -0.031 0.000 0.841 83 P CB 0.991 32.690 31.700 -0.001 0.000 1.122 84 L N 2.020 123.218 121.223 -0.042 0.000 2.433 84 L HA 0.219 4.708 4.340 0.249 0.000 0.275 84 L C -0.674 176.171 176.870 -0.041 0.000 1.128 84 L CA 0.336 55.149 54.840 -0.046 0.000 0.875 84 L CB -0.350 41.692 42.059 -0.029 0.000 1.171 84 L HN 0.065 nan 8.230 nan 0.000 0.463 85 V N 5.076 124.911 119.914 -0.131 0.000 2.808 85 V HA 0.405 4.674 4.120 0.249 0.000 0.308 85 V C -0.556 175.215 176.094 -0.539 0.000 1.099 85 V CA -0.850 61.238 62.300 -0.352 0.000 0.920 85 V CB 2.041 33.502 31.823 -0.603 0.000 1.014 85 V HN 0.729 nan 8.190 nan 0.000 0.425 86 E N 3.625 123.352 120.200 -0.788 0.000 2.145 86 E HA 0.581 5.081 4.350 0.249 0.000 0.270 86 E C -1.762 174.241 176.600 -0.995 0.000 0.906 86 E CA -0.546 55.048 56.400 -1.342 0.000 0.761 86 E CB 1.415 30.244 29.700 -1.451 0.000 1.116 86 E HN 0.685 nan 8.360 nan 0.000 0.408 87 Y N 2.222 121.898 120.300 -1.041 0.000 2.524 87 Y HA 0.642 5.336 4.550 0.239 0.000 0.344 87 Y C -1.794 173.678 175.900 -0.714 0.000 1.012 87 Y CA -1.240 56.383 58.100 -0.795 0.000 1.068 87 Y CB 0.990 39.076 38.460 -0.624 0.000 1.249 87 Y HN 0.284 nan 8.280 nan 0.000 0.468 88 Y N 2.808 123.021 120.300 -0.146 0.000 2.386 88 Y HA 0.574 5.270 4.550 0.243 0.000 0.334 88 Y C -0.967 175.045 175.900 0.187 0.000 1.002 88 Y CA -1.399 56.653 58.100 -0.080 0.000 1.068 88 Y CB 1.950 40.130 38.460 -0.467 0.000 1.203 88 Y HN 0.590 nan 8.280 nan 0.000 0.443 89 I N 4.469 125.206 120.570 0.279 0.000 2.388 89 I HA 0.324 4.644 4.170 0.249 0.000 0.281 89 I C -0.803 175.414 176.117 0.167 0.000 1.046 89 I CA -0.812 60.545 61.300 0.095 0.000 1.187 89 I CB 0.839 38.691 38.000 -0.247 0.000 1.351 89 I HN 0.282 nan 8.210 nan 0.000 0.472 90 V N 6.562 126.626 119.914 0.251 0.000 2.368 90 V HA 0.164 4.433 4.120 0.249 0.000 0.266 90 V C 1.041 177.278 176.094 0.238 0.000 1.045 90 V CA -0.220 62.214 62.300 0.223 0.000 0.899 90 V CB 1.002 32.929 31.823 0.172 0.000 1.006 90 V HN 0.659 nan 8.190 nan 0.000 0.470 91 E N 2.836 123.134 120.200 0.163 0.000 2.340 91 E HA 0.146 4.645 4.350 0.249 0.000 0.194 91 E C 0.423 177.104 176.600 0.135 0.000 0.996 91 E CA 0.305 56.797 56.400 0.152 0.000 0.869 91 E CB 0.421 30.158 29.700 0.061 0.000 0.835 91 E HN 0.664 nan 8.360 nan 0.000 0.493 92 N N -0.476 118.313 118.700 0.148 0.000 2.745 92 N HA 0.224 5.114 4.740 0.249 0.000 0.256 92 N C -1.809 173.904 175.510 0.338 0.000 1.268 92 N CA -0.522 52.606 53.050 0.131 0.000 0.887 92 N CB 1.405 39.947 38.487 0.091 0.000 1.575 92 N HN -0.101 nan 8.380 nan 0.000 0.496 93 F N -1.238 118.864 119.950 0.253 0.000 2.654 93 F HA 0.689 5.360 4.527 0.241 0.000 0.308 93 F C 0.819 176.794 175.800 0.292 0.000 1.108 93 F CA -0.670 57.512 58.000 0.303 0.000 0.957 93 F CB 0.726 39.837 39.000 0.185 0.000 1.309 93 F HN 0.379 nan 8.300 nan 0.000 0.446 94 G N 0.561 109.676 108.800 0.525 0.000 2.605 94 G HA2 0.184 4.294 3.960 0.249 0.000 0.215 94 G HA3 0.184 4.294 3.960 0.249 0.000 0.215 94 G C 0.875 175.967 174.900 0.320 0.000 1.279 94 G CA 1.493 46.800 45.100 0.343 0.000 0.831 94 G HN 0.930 nan 8.290 nan 0.000 0.560 95 T N -2.517 112.281 114.554 0.407 0.000 3.151 95 T HA 0.230 4.730 4.350 0.249 0.000 0.239 95 T C 0.718 175.691 174.700 0.455 0.000 0.979 95 T CA 0.503 62.816 62.100 0.356 0.000 1.194 95 T CB -0.167 68.866 68.868 0.276 0.000 0.982 95 T HN 0.389 nan 8.240 nan 0.000 0.428 96 Y N 2.223 122.676 120.300 0.255 0.000 2.387 96 Y HA 0.650 5.352 4.550 0.254 0.000 0.336 96 Y C -0.685 175.121 175.900 -0.157 0.000 1.067 96 Y CA -2.580 55.580 58.100 0.099 0.000 1.114 96 Y CB 0.870 39.346 38.460 0.027 0.000 1.208 96 Y HN 0.015 nan 8.280 nan 0.000 0.458 97 D N 6.683 126.631 120.400 -0.753 0.000 2.358 97 D HA 0.127 4.916 4.640 0.249 0.000 0.258 97 D C -1.809 173.598 176.300 -1.487 0.000 1.223 97 D CA -2.364 50.754 54.000 -1.470 0.000 0.886 97 D CB 1.465 41.712 40.800 -0.921 0.000 1.120 97 D HN 0.499 nan 8.370 nan 0.000 0.482 98 P HA -0.109 nan 4.420 nan 0.000 0.228 98 P C 0.867 177.266 177.300 -1.502 0.000 1.151 98 P CA 0.650 62.952 63.100 -1.329 0.000 0.770 98 P CB 0.064 31.196 31.700 -0.947 0.000 0.786 99 S N -2.541 112.270 115.700 -1.482 0.000 2.575 99 S HA 0.102 4.721 4.470 0.249 0.000 0.215 99 S C 0.967 175.025 174.600 -0.904 0.000 0.966 99 S CA -0.321 56.888 58.200 -1.651 0.000 0.911 99 S CB -0.925 61.578 63.200 -1.163 0.000 0.780 99 S HN -0.091 nan 8.310 nan 0.000 0.514 100 S N 1.647 116.945 115.700 -0.671 0.000 2.593 100 S HA 0.394 5.013 4.470 0.249 0.000 0.300 100 S C 1.415 175.856 174.600 -0.266 0.000 1.267 100 S CA 0.880 58.871 58.200 -0.348 0.000 1.065 100 S CB -0.064 63.037 63.200 -0.165 0.000 0.807 100 S HN 1.255 nan 8.310 nan 0.000 0.499 101 G N 1.695 110.385 108.800 -0.183 0.000 2.176 101 G HA2 -0.158 3.951 3.960 0.249 0.000 0.253 101 G HA3 -0.158 3.951 3.960 0.249 0.000 0.253 101 G C 0.209 175.032 174.900 -0.127 0.000 0.979 101 G CA 0.054 45.078 45.100 -0.126 0.000 0.641 101 G HN 1.206 nan 8.290 nan 0.000 0.530 102 A N 0.061 122.765 122.820 -0.194 0.000 2.366 102 A HA 0.677 5.146 4.320 0.249 0.000 0.249 102 A C 0.831 178.384 177.584 -0.052 0.000 1.084 102 A CA 0.996 52.963 52.037 -0.116 0.000 0.794 102 A CB 0.283 19.174 19.000 -0.181 0.000 1.034 102 A HN 0.789 nan 8.150 nan 0.000 0.491 103 T N 1.729 116.282 114.554 -0.001 0.000 2.834 103 T HA 0.200 4.699 4.350 0.249 0.000 0.298 103 T C -0.054 174.657 174.700 0.018 0.000 0.966 103 T CA 0.266 62.369 62.100 0.005 0.000 1.141 103 T CB 0.195 69.072 68.868 0.016 0.000 0.905 103 T HN 0.658 nan 8.240 nan 0.000 0.535 104 D N 2.871 123.276 120.400 0.009 0.000 2.371 104 D HA 0.083 4.872 4.640 0.249 0.000 0.256 104 D C 0.408 176.729 176.300 0.035 0.000 1.193 104 D CA -0.134 53.878 54.000 0.021 0.000 0.881 104 D CB 0.443 41.248 40.800 0.008 0.000 1.143 104 D HN 0.433 nan 8.370 nan 0.000 0.473 105 L N 3.283 124.542 121.223 0.059 0.000 2.857 105 L HA 0.401 4.890 4.340 0.249 0.000 0.249 105 L C 1.307 178.212 176.870 0.058 0.000 1.172 105 L CA -0.027 54.849 54.840 0.061 0.000 0.980 105 L CB -0.347 41.764 42.059 0.086 0.000 1.299 105 L HN 0.729 nan 8.230 nan 0.000 0.535 106 G N 0.802 109.634 108.800 0.053 0.000 2.512 106 G HA2 -0.183 3.927 3.960 0.249 0.000 0.210 106 G HA3 -0.183 3.927 3.960 0.249 0.000 0.210 106 G C -0.249 174.686 174.900 0.058 0.000 1.295 106 G CA -0.284 44.842 45.100 0.044 0.000 0.934 106 G HN 0.214 nan 8.290 nan 0.000 0.554 107 T N -3.309 111.272 114.554 0.046 0.000 2.901 107 T HA 0.884 5.383 4.350 0.249 0.000 0.293 107 T C -0.689 174.030 174.700 0.032 0.000 1.084 107 T CA 0.018 62.152 62.100 0.058 0.000 1.008 107 T CB 1.982 70.882 68.868 0.054 0.000 1.170 107 T HN 2.269 nan 8.240 nan 0.000 0.509 108 V N -0.489 119.452 119.914 0.044 0.000 3.178 108 V HA 0.588 4.858 4.120 0.249 0.000 0.302 108 V C -1.654 174.464 176.094 0.039 0.000 1.262 108 V CA -0.740 61.553 62.300 -0.011 0.000 1.030 108 V CB 2.199 33.951 31.823 -0.118 0.000 1.074 108 V HN 1.060 nan 8.190 nan 0.000 0.438 109 E N 2.887 123.087 120.200 0.001 0.000 2.113 109 E HA 0.528 5.027 4.350 0.249 0.000 0.273 109 E C -1.565 175.027 176.600 -0.013 0.000 0.924 109 E CA -0.178 56.249 56.400 0.046 0.000 0.764 109 E CB 1.391 31.108 29.700 0.028 0.000 1.104 109 E HN 0.794 nan 8.360 nan 0.000 0.406 110 c N 2.475 121.113 118.600 0.063 0.000 2.609 110 c HA 0.220 4.940 4.570 0.249 0.000 0.313 110 c C -0.308 173.882 174.090 0.166 0.000 1.175 110 c CA -1.045 55.249 56.329 -0.057 0.000 1.434 110 c CB 1.048 43.249 42.510 -0.515 0.000 2.005 110 c HN 0.805 nan 8.230 nan 0.000 0.471 111 D N 1.855 122.316 120.400 0.103 0.000 2.692 111 D HA -0.173 4.617 4.640 0.249 0.000 0.233 111 D C 1.186 177.585 176.300 0.166 0.000 1.172 111 D CA 1.936 56.025 54.000 0.148 0.000 0.636 111 D CB -0.984 39.941 40.800 0.210 0.000 1.028 111 D HN 1.551 nan 8.370 nan 0.000 0.419 112 G N -1.071 107.801 108.800 0.121 0.000 2.136 112 G HA2 -0.233 3.876 3.960 0.249 0.000 0.242 112 G HA3 -0.233 3.876 3.960 0.249 0.000 0.242 112 G C 0.168 175.121 174.900 0.089 0.000 0.989 112 G CA 0.742 45.897 45.100 0.091 0.000 0.682 112 G HN 0.922 nan 8.290 nan 0.000 0.522 113 S N -1.313 114.465 115.700 0.130 0.000 2.570 113 S HA 0.717 5.336 4.470 0.249 0.000 0.270 113 S C -0.519 174.145 174.600 0.107 0.000 1.149 113 S CA -0.815 57.421 58.200 0.060 0.000 0.837 113 S CB 0.957 64.127 63.200 -0.050 0.000 1.124 113 S HN 0.502 nan 8.310 nan 0.000 0.465 114 I N 3.140 123.731 120.570 0.036 0.000 2.529 114 I HA 0.344 4.663 4.170 0.249 0.000 0.284 114 I C -0.675 175.462 176.117 0.032 0.000 1.082 114 I CA -0.148 61.199 61.300 0.077 0.000 1.406 114 I CB 0.073 38.096 38.000 0.037 0.000 1.405 114 I HN 0.584 nan 8.210 nan 0.000 0.548 115 Y N 5.057 125.391 120.300 0.058 0.000 2.393 115 Y HA 0.488 5.176 4.550 0.230 0.000 0.341 115 Y C 0.391 176.335 175.900 0.074 0.000 0.988 115 Y CA -0.783 57.373 58.100 0.094 0.000 1.078 115 Y CB 1.445 39.992 38.460 0.146 0.000 1.203 115 Y HN 0.372 nan 8.280 nan 0.000 0.453 116 R N 3.746 124.370 120.500 0.207 0.000 2.265 116 R HA 0.493 4.982 4.340 0.249 0.000 0.314 116 R C -1.137 175.288 176.300 0.207 0.000 1.053 116 R CA -0.479 55.711 56.100 0.150 0.000 0.931 116 R CB 0.621 30.969 30.300 0.081 0.000 1.024 116 R HN 0.557 nan 8.270 nan 0.000 0.457 117 L N 1.870 123.208 121.223 0.192 0.000 2.325 117 L HA 0.692 5.181 4.340 0.249 0.000 0.279 117 L C 0.762 177.775 176.870 0.237 0.000 1.054 117 L CA -0.479 54.526 54.840 0.275 0.000 0.804 117 L CB 1.697 43.892 42.059 0.227 0.000 1.200 117 L HN 0.754 nan 8.230 nan 0.000 0.436 118 G N 1.655 110.650 108.800 0.325 0.000 2.660 118 G HA2 0.636 4.746 3.960 0.249 0.000 0.290 118 G HA3 0.636 4.746 3.960 0.249 0.000 0.290 118 G C -1.974 173.093 174.900 0.279 0.000 1.432 118 G CA -0.669 44.566 45.100 0.225 0.000 0.807 118 G HN 0.637 nan 8.290 nan 0.000 0.485 119 K N -1.304 119.218 120.400 0.203 0.000 2.502 119 K HA 0.841 5.310 4.320 0.249 0.000 0.257 119 K C -0.716 176.000 176.600 0.194 0.000 0.938 119 K CA -0.681 55.733 56.287 0.213 0.000 0.819 119 K CB 2.259 34.799 32.500 0.067 0.000 1.333 119 K HN 0.837 nan 8.250 nan 0.000 0.434 120 T N -1.378 113.309 114.554 0.222 0.000 2.865 120 T HA 0.575 5.074 4.350 0.249 0.000 0.294 120 T C -0.728 174.005 174.700 0.054 0.000 1.119 120 T CA -0.831 61.347 62.100 0.130 0.000 1.007 120 T CB 1.761 70.733 68.868 0.172 0.000 1.225 120 T HN 0.483 nan 8.240 nan 0.000 0.515 121 T N 1.976 116.523 114.554 -0.013 0.000 2.824 121 T HA 0.581 5.080 4.350 0.249 0.000 0.282 121 T C -0.621 173.971 174.700 -0.179 0.000 0.993 121 T CA -0.920 61.125 62.100 -0.092 0.000 0.967 121 T CB 1.030 69.860 68.868 -0.062 0.000 0.960 121 T HN 0.444 nan 8.240 nan 0.000 0.441 122 R N 2.462 122.728 120.500 -0.389 0.000 2.295 122 R HA 0.544 5.033 4.340 0.249 0.000 0.324 122 R C -0.877 175.169 176.300 -0.422 0.000 0.968 122 R CA -0.557 55.255 56.100 -0.480 0.000 0.837 122 R CB 1.508 31.290 30.300 -0.864 0.000 1.133 122 R HN 0.386 nan 8.270 nan 0.000 0.450 123 V N 4.074 123.860 119.914 -0.214 0.000 2.427 123 V HA 0.121 4.390 4.120 0.249 0.000 0.286 123 V C 0.391 176.440 176.094 -0.076 0.000 1.034 123 V CA -0.918 61.307 62.300 -0.124 0.000 0.893 123 V CB 1.225 33.004 31.823 -0.072 0.000 0.982 123 V HN 0.774 nan 8.190 nan 0.000 0.452 124 N N 2.243 120.924 118.700 -0.033 0.000 2.686 124 N HA -0.194 4.695 4.740 0.249 0.000 0.261 124 N C -0.126 175.401 175.510 0.029 0.000 1.001 124 N CA 1.154 54.211 53.050 0.011 0.000 0.764 124 N CB -0.517 37.974 38.487 0.007 0.000 0.898 124 N HN 1.007 nan 8.380 nan 0.000 0.544 125 A N -0.148 122.709 122.820 0.061 0.000 2.346 125 A HA 0.842 5.312 4.320 0.249 0.000 0.313 125 A C -2.464 175.260 177.584 0.232 0.000 1.140 125 A CA -1.546 50.562 52.037 0.119 0.000 0.826 125 A CB 1.227 20.256 19.000 0.048 0.000 1.332 125 A HN -0.017 nan 8.150 nan 0.000 0.457 126 P HA 0.278 nan 4.420 nan 0.000 0.271 126 P C -0.327 177.017 177.300 0.073 0.000 1.220 126 P CA 0.229 63.381 63.100 0.086 0.000 0.768 126 P CB 1.103 32.820 31.700 0.027 0.000 0.848 127 S N 2.135 117.752 115.700 -0.140 0.000 2.720 127 S HA 0.418 5.037 4.470 0.249 0.000 0.287 127 S C 1.219 175.401 174.600 -0.697 0.000 1.168 127 S CA -0.840 57.054 58.200 -0.510 0.000 0.832 127 S CB 0.438 63.268 63.200 -0.617 0.000 1.166 127 S HN 0.345 nan 8.310 nan 0.000 0.493 128 I N -1.725 118.109 120.570 -1.226 0.000 2.423 128 I HA 0.056 4.376 4.170 0.249 0.000 0.254 128 I C 0.240 175.972 176.117 -0.643 0.000 1.151 128 I CA 1.420 62.139 61.300 -0.968 0.000 1.421 128 I CB -0.483 36.698 38.000 -1.365 0.000 1.079 128 I HN 0.373 nan 8.210 nan 0.000 0.431 129 D N 1.548 121.594 120.400 -0.589 0.000 2.559 129 D HA 0.383 5.172 4.640 0.249 0.000 0.234 129 D C 0.946 177.095 176.300 -0.251 0.000 1.226 129 D CA 0.843 54.611 54.000 -0.387 0.000 0.830 129 D CB 0.694 41.271 40.800 -0.371 0.000 1.028 129 D HN 0.594 nan 8.370 nan 0.000 0.492 130 G N 0.172 108.836 108.800 -0.228 0.000 2.587 130 G HA2 -0.232 3.878 3.960 0.249 0.000 0.212 130 G HA3 -0.232 3.878 3.960 0.249 0.000 0.212 130 G C -0.082 174.771 174.900 -0.079 0.000 1.327 130 G CA -0.722 44.301 45.100 -0.128 0.000 0.898 130 G HN 0.105 nan 8.290 nan 0.000 0.551 131 T N 2.837 117.375 114.554 -0.026 0.000 2.752 131 T HA 0.542 5.041 4.350 0.249 0.000 0.295 131 T C 0.196 174.922 174.700 0.043 0.000 0.923 131 T CA 0.444 62.560 62.100 0.026 0.000 1.112 131 T CB 0.669 69.552 68.868 0.024 0.000 0.884 131 T HN 0.596 nan 8.240 nan 0.000 0.525 132 Q N 1.739 121.613 119.800 0.123 0.000 2.565 132 Q HA 0.423 4.912 4.340 0.249 0.000 0.294 132 Q C -0.794 175.340 176.000 0.224 0.000 1.005 132 Q CA -0.849 55.044 55.803 0.149 0.000 0.771 132 Q CB 1.940 30.754 28.738 0.127 0.000 1.486 132 Q HN 0.417 nan 8.270 nan 0.000 0.422 133 T N 2.091 116.736 114.554 0.153 0.000 2.795 133 T HA 0.738 5.237 4.350 0.249 0.000 0.282 133 T C -0.743 174.061 174.700 0.172 0.000 0.980 133 T CA -0.299 61.839 62.100 0.062 0.000 1.012 133 T CB -0.013 68.859 68.868 0.006 0.000 0.936 133 T HN 0.417 nan 8.240 nan 0.000 0.457 134 F N -0.079 119.870 119.950 -0.002 0.000 2.693 134 F HA 0.663 5.338 4.527 0.247 0.000 0.309 134 F C -1.139 174.634 175.800 -0.045 0.000 1.129 134 F CA -1.404 56.583 58.000 -0.021 0.000 0.948 134 F CB 0.931 39.936 39.000 0.009 0.000 1.315 134 F HN 0.205 nan 8.300 nan 0.000 0.447 135 D N 1.222 121.678 120.400 0.094 0.000 2.253 135 D HA 0.326 5.115 4.640 0.249 0.000 0.249 135 D C -0.977 175.287 176.300 -0.060 0.000 1.049 135 D CA -0.151 53.848 54.000 -0.000 0.000 0.929 135 D CB 1.658 42.499 40.800 0.070 0.000 1.176 135 D HN 0.622 nan 8.370 nan 0.000 0.437 136 Q N 0.802 120.563 119.800 -0.066 0.000 2.322 136 Q HA 0.327 4.816 4.340 0.249 0.000 0.265 136 Q C -0.983 174.921 176.000 -0.160 0.000 0.985 136 Q CA -0.858 54.822 55.803 -0.205 0.000 0.849 136 Q CB 1.646 30.326 28.738 -0.097 0.000 1.274 136 Q HN 0.332 nan 8.270 nan 0.000 0.449 137 Y N 0.848 120.796 120.300 -0.587 0.000 2.342 137 Y HA 0.383 5.079 4.550 0.243 0.000 0.334 137 Y C -0.650 174.905 175.900 -0.575 0.000 1.067 137 Y CA -1.650 55.976 58.100 -0.790 0.000 1.128 137 Y CB 0.655 38.109 38.460 -1.676 0.000 1.200 137 Y HN 0.541 nan 8.280 nan 0.000 0.464 138 W N 0.905 122.314 121.300 0.181 0.000 2.702 138 W HA 0.616 5.421 4.660 0.243 0.000 0.331 138 W C -0.352 176.507 176.519 0.565 0.000 1.049 138 W CA -0.720 56.818 57.345 0.321 0.000 1.230 138 W CB 2.191 31.696 29.460 0.076 0.000 1.408 138 W HN 0.333 nan 8.180 nan 0.000 0.492 139 S N 2.393 118.519 115.700 0.710 0.000 2.779 139 S HA 0.641 5.261 4.470 0.249 0.000 0.293 139 S C -1.665 173.227 174.600 0.486 0.000 1.150 139 S CA -0.512 57.974 58.200 0.478 0.000 1.057 139 S CB 0.454 63.749 63.200 0.158 0.000 1.021 139 S HN 0.234 nan 8.310 nan 0.000 0.485 140 V N 6.097 126.266 119.914 0.425 0.000 2.378 140 V HA 0.508 4.777 4.120 0.249 0.000 0.288 140 V C 0.515 176.672 176.094 0.105 0.000 1.016 140 V CA -0.876 61.587 62.300 0.272 0.000 0.840 140 V CB 1.351 33.234 31.823 0.100 0.000 0.994 140 V HN 0.836 nan 8.190 nan 0.000 0.431 141 R N 2.773 123.204 120.500 -0.114 0.000 2.489 141 R HA 0.092 4.581 4.340 0.249 0.000 0.287 141 R C 1.288 177.450 176.300 -0.230 0.000 1.053 141 R CA 0.149 55.866 56.100 -0.638 0.000 1.036 141 R CB 0.615 30.569 30.300 -0.577 0.000 0.966 141 R HN 0.866 nan 8.270 nan 0.000 0.432 142 Q N 2.527 122.178 119.800 -0.248 0.000 2.083 142 Q HA -0.096 4.394 4.340 0.249 0.000 0.198 142 Q C -0.444 175.505 176.000 -0.084 0.000 0.969 142 Q CA 1.148 56.897 55.803 -0.091 0.000 0.838 142 Q CB 0.454 29.153 28.738 -0.065 0.000 0.900 142 Q HN 0.582 nan 8.270 nan 0.000 0.436 143 D N 2.206 122.542 120.400 -0.106 0.000 2.479 143 D HA 0.131 4.920 4.640 0.249 0.000 0.218 143 D C -0.890 175.380 176.300 -0.050 0.000 1.131 143 D CA -0.020 53.943 54.000 -0.062 0.000 0.916 143 D CB 0.817 41.596 40.800 -0.035 0.000 1.022 143 D HN 0.156 nan 8.370 nan 0.000 0.515 144 K N 2.265 122.630 120.400 -0.060 0.000 2.485 144 K HA 0.139 4.608 4.320 0.249 0.000 0.277 144 K C 0.880 177.497 176.600 0.029 0.000 0.990 144 K CA 0.227 56.492 56.287 -0.036 0.000 0.994 144 K CB 0.890 33.322 32.500 -0.113 0.000 0.906 144 K HN 0.463 nan 8.250 nan 0.000 0.488 145 R N -0.616 119.941 120.500 0.094 0.000 2.781 145 R HA 0.311 4.800 4.340 0.249 0.000 0.269 145 R C -0.156 176.265 176.300 0.201 0.000 1.025 145 R CA -0.878 55.293 56.100 0.120 0.000 0.914 145 R CB 0.972 31.333 30.300 0.101 0.000 1.236 145 R HN 0.585 nan 8.270 nan 0.000 0.465 146 T N -2.773 111.877 114.554 0.161 0.000 3.040 146 T HA 0.210 4.709 4.350 0.249 0.000 0.266 146 T C 0.210 174.948 174.700 0.063 0.000 1.005 146 T CA 0.266 62.502 62.100 0.227 0.000 0.906 146 T CB -0.058 68.938 68.868 0.214 0.000 1.082 146 T HN 0.679 nan 8.240 nan 0.000 0.531 147 S N -0.828 114.723 115.700 -0.248 0.000 2.570 147 S HA 0.878 5.498 4.470 0.249 0.000 0.270 147 S C -0.261 173.846 174.600 -0.821 0.000 1.149 147 S CA -0.282 57.465 58.200 -0.755 0.000 0.837 147 S CB 1.813 64.803 63.200 -0.349 0.000 1.124 147 S HN 1.275 nan 8.310 nan 0.000 0.465 148 G N 0.286 108.423 108.800 -1.106 0.000 2.362 148 G HA2 0.397 4.507 3.960 0.249 0.000 0.288 148 G HA3 0.397 4.507 3.960 0.249 0.000 0.288 148 G C -1.324 173.358 174.900 -0.362 0.000 1.305 148 G CA -0.343 44.458 45.100 -0.499 0.000 0.910 148 G HN 1.015 nan 8.290 nan 0.000 0.518 149 T N 0.121 114.711 114.554 0.060 0.000 2.807 149 T HA 0.606 5.106 4.350 0.249 0.000 0.279 149 T C -0.317 174.539 174.700 0.260 0.000 0.993 149 T CA -0.363 61.866 62.100 0.217 0.000 0.970 149 T CB 1.758 70.760 68.868 0.224 0.000 0.950 149 T HN 0.762 nan 8.240 nan 0.000 0.441 150 V N 4.520 124.617 119.914 0.305 0.000 2.370 150 V HA 0.315 4.584 4.120 0.249 0.000 0.283 150 V C -0.041 176.165 176.094 0.186 0.000 1.023 150 V CA -0.804 61.655 62.300 0.265 0.000 0.857 150 V CB 1.546 33.523 31.823 0.256 0.000 0.985 150 V HN 0.754 nan 8.190 nan 0.000 0.443 151 Q N 2.863 122.751 119.800 0.147 0.000 2.406 151 Q HA 0.162 4.651 4.340 0.249 0.000 0.242 151 Q C 1.396 177.467 176.000 0.119 0.000 1.036 151 Q CA -0.007 55.850 55.803 0.090 0.000 0.904 151 Q CB 1.454 30.214 28.738 0.036 0.000 1.244 151 Q HN 1.020 nan 8.270 nan 0.000 0.478 152 T N -1.352 113.286 114.554 0.141 0.000 2.881 152 T HA -0.141 4.358 4.350 0.249 0.000 0.270 152 T C 1.745 176.591 174.700 0.245 0.000 1.068 152 T CA 1.266 63.503 62.100 0.228 0.000 1.131 152 T CB -0.061 68.975 68.868 0.280 0.000 0.871 152 T HN 0.628 nan 8.240 nan 0.000 0.479 153 G N 0.120 108.994 108.800 0.123 0.000 2.450 153 G HA2 -0.247 3.862 3.960 0.249 0.000 0.220 153 G HA3 -0.247 3.862 3.960 0.249 0.000 0.220 153 G C 1.904 176.796 174.900 -0.014 0.000 1.130 153 G CA 0.800 45.946 45.100 0.077 0.000 0.760 153 G HN 0.632 nan 8.290 nan 0.000 0.557 154 c N 0.038 118.563 118.600 -0.125 0.000 2.425 154 c HA -0.028 4.692 4.570 0.249 0.000 0.277 154 c C 2.596 176.374 174.090 -0.520 0.000 1.280 154 c CA 1.244 57.381 56.329 -0.320 0.000 1.744 154 c CB -1.084 41.173 42.510 -0.422 0.000 1.989 154 c HN 0.596 nan 8.230 nan 0.000 0.491 155 H N -1.543 117.268 119.070 -0.432 0.000 2.384 155 H HA 0.000 4.659 4.556 0.171 0.000 0.300 155 H C 2.193 176.946 175.328 -0.959 0.000 1.057 155 H CA 1.670 57.200 56.048 -0.864 0.000 1.370 155 H CB -0.710 28.383 29.762 -1.115 0.000 1.417 155 H HN 0.482 nan 8.280 nan 0.000 0.527 156 F N 1.887 121.641 119.950 -0.328 0.000 2.134 156 F HA -0.172 4.495 4.527 0.233 0.000 0.299 156 F C 2.198 177.982 175.800 -0.027 0.000 1.097 156 F CA 1.247 59.232 58.000 -0.025 0.000 1.264 156 F CB -0.163 38.866 39.000 0.048 0.000 1.001 156 F HN 0.052 nan 8.300 nan 0.000 0.479 157 D N -0.023 120.410 120.400 0.054 0.000 2.117 157 D HA -0.148 4.641 4.640 0.249 0.000 0.197 157 D C 2.349 178.624 176.300 -0.041 0.000 0.987 157 D CA 1.406 55.411 54.000 0.008 0.000 0.829 157 D CB -0.658 40.118 40.800 -0.040 0.000 0.961 157 D HN 0.229 nan 8.370 nan 0.000 0.460 158 A N 0.710 123.431 122.820 -0.165 0.000 1.877 158 A HA -0.176 4.294 4.320 0.249 0.000 0.216 158 A C 2.068 179.615 177.584 -0.061 0.000 1.186 158 A CA 1.037 52.968 52.037 -0.176 0.000 0.620 158 A CB -1.012 17.794 19.000 -0.324 0.000 0.822 158 A HN 0.254 nan 8.150 nan 0.000 0.443 159 W N -0.366 120.877 121.300 -0.095 0.000 2.363 159 W HA -0.054 4.772 4.660 0.276 0.000 0.296 159 W C 2.814 179.251 176.519 -0.135 0.000 1.212 159 W CA 0.877 58.120 57.345 -0.169 0.000 1.260 159 W CB -1.179 28.124 29.460 -0.263 0.000 1.131 159 W HN 0.469 nan 8.180 nan 0.000 0.530 160 A N 0.603 123.523 122.820 0.166 0.000 1.902 160 A HA -0.197 4.272 4.320 0.249 0.000 0.217 160 A C 2.127 179.741 177.584 0.049 0.000 1.181 160 A CA 1.689 53.785 52.037 0.098 0.000 0.623 160 A CB -0.846 18.217 19.000 0.104 0.000 0.818 160 A HN 0.246 nan 8.150 nan 0.000 0.443 161 R N -0.610 119.910 120.500 0.034 0.000 2.152 161 R HA -0.070 4.419 4.340 0.249 0.000 0.232 161 R C 2.093 178.402 176.300 0.015 0.000 1.117 161 R CA 1.040 57.149 56.100 0.015 0.000 0.981 161 R CB -0.368 29.931 30.300 -0.001 0.000 0.870 161 R HN 0.506 nan 8.270 nan 0.000 0.451 162 A N -0.112 122.723 122.820 0.024 0.000 2.208 162 A HA 0.183 4.653 4.320 0.249 0.000 0.209 162 A C 1.372 178.955 177.584 -0.002 0.000 1.161 162 A CA 0.888 52.935 52.037 0.018 0.000 0.782 162 A CB 0.047 19.070 19.000 0.039 0.000 0.816 162 A HN 0.451 nan 8.150 nan 0.000 0.477 163 G N -1.508 107.290 108.800 -0.002 0.000 2.144 163 G HA2 -0.167 3.942 3.960 0.249 0.000 0.218 163 G HA3 -0.167 3.942 3.960 0.249 0.000 0.218 163 G C 0.008 174.889 174.900 -0.031 0.000 0.988 163 G CA 0.083 45.178 45.100 -0.009 0.000 0.659 163 G HN 0.388 nan 8.290 nan 0.000 0.522 164 L N 0.501 121.678 121.223 -0.076 0.000 2.375 164 L HA 0.421 4.910 4.340 0.249 0.000 0.271 164 L C 0.633 177.490 176.870 -0.022 0.000 1.107 164 L CA -1.051 53.687 54.840 -0.170 0.000 0.806 164 L CB 0.849 42.540 42.059 -0.612 0.000 1.146 164 L HN 0.134 nan 8.230 nan 0.000 0.447 165 N N 1.691 120.437 118.700 0.077 0.000 2.411 165 N HA 0.123 5.012 4.740 0.249 0.000 0.259 165 N C -0.020 175.629 175.510 0.232 0.000 1.103 165 N CA -0.220 52.909 53.050 0.133 0.000 0.954 165 N CB 1.468 40.022 38.487 0.111 0.000 1.085 165 N HN 0.449 nan 8.380 nan 0.000 0.485 166 V N 0.962 121.000 119.914 0.207 0.000 3.085 166 V HA 0.422 4.691 4.120 0.249 0.000 0.345 166 V C 0.282 176.441 176.094 0.109 0.000 1.397 166 V CA -0.409 62.054 62.300 0.272 0.000 1.165 166 V CB -0.214 31.873 31.823 0.441 0.000 1.153 166 V HN 0.449 nan 8.190 nan 0.000 0.495 167 N N 1.942 120.677 118.700 0.059 0.000 2.235 167 N HA 0.235 5.125 4.740 0.249 0.000 0.209 167 N C 1.021 176.516 175.510 -0.025 0.000 1.122 167 N CA 0.657 53.715 53.050 0.014 0.000 0.845 167 N CB 1.251 39.751 38.487 0.021 0.000 1.004 167 N HN 0.674 nan 8.380 nan 0.000 0.499 168 G N 0.153 108.914 108.800 -0.066 0.000 2.667 168 G HA2 0.045 4.154 3.960 0.249 0.000 0.250 168 G HA3 0.045 4.154 3.960 0.249 0.000 0.250 168 G C -0.234 174.585 174.900 -0.135 0.000 1.212 168 G CA -0.298 44.741 45.100 -0.101 0.000 0.874 168 G HN 0.049 nan 8.290 nan 0.000 0.561 169 D N 0.574 120.918 120.400 -0.093 0.000 2.317 169 D HA 0.124 4.913 4.640 0.249 0.000 0.252 169 D C 0.426 176.693 176.300 -0.055 0.000 1.174 169 D CA 0.272 54.246 54.000 -0.043 0.000 0.866 169 D CB 0.370 41.157 40.800 -0.022 0.000 1.127 169 D HN 0.249 nan 8.370 nan 0.000 0.467 170 H N 2.146 121.217 119.070 0.002 0.000 2.886 170 H HA -0.046 4.659 4.556 0.249 0.000 0.329 170 H C 0.000 175.374 175.328 0.077 0.000 1.044 170 H CA 0.490 56.558 56.048 0.032 0.000 1.456 170 H CB 0.879 30.640 29.762 -0.002 0.000 1.464 170 H HN 0.473 nan 8.280 nan 0.000 0.573 171 Y N 3.998 124.292 120.300 -0.009 0.000 3.122 171 Y HA 0.062 4.762 4.550 0.250 0.000 0.399 171 Y C 0.219 176.064 175.900 -0.092 0.000 1.220 171 Y CA -0.907 57.117 58.100 -0.128 0.000 1.277 171 Y CB -0.139 38.147 38.460 -0.291 0.000 1.350 171 Y HN 0.561 nan 8.280 nan 0.000 0.865 172 Y N 1.620 121.577 120.300 -0.572 0.000 2.357 172 Y HA 0.419 5.115 4.550 0.244 0.000 0.340 172 Y C -0.543 175.289 175.900 -0.114 0.000 1.260 172 Y CA -1.388 56.411 58.100 -0.501 0.000 1.425 172 Y CB 0.028 38.071 38.460 -0.695 0.000 1.326 172 Y HN 0.420 nan 8.280 nan 0.000 0.580 173 Q N 4.177 124.173 119.800 0.327 0.000 2.374 173 Q HA 0.574 5.063 4.340 0.249 0.000 0.250 173 Q C -1.736 174.522 176.000 0.430 0.000 0.918 173 Q CA -0.547 55.478 55.803 0.371 0.000 0.778 173 Q CB 1.108 30.092 28.738 0.410 0.000 1.328 173 Q HN 0.907 nan 8.270 nan 0.000 0.445 174 I N -0.623 120.135 120.570 0.312 0.000 3.042 174 I HA 0.704 5.023 4.170 0.249 0.000 0.310 174 I C -0.991 175.283 176.117 0.263 0.000 1.117 174 I CA -1.348 60.096 61.300 0.240 0.000 1.003 174 I CB 2.249 40.278 38.000 0.049 0.000 1.228 174 I HN 0.183 nan 8.210 nan 0.000 0.443 175 V N 3.324 123.377 119.914 0.231 0.000 2.334 175 V HA 0.640 4.909 4.120 0.249 0.000 0.267 175 V C 0.592 176.805 176.094 0.200 0.000 1.040 175 V CA -0.202 62.219 62.300 0.202 0.000 0.866 175 V CB 0.454 32.400 31.823 0.206 0.000 1.019 175 V HN 0.843 nan 8.190 nan 0.000 0.468 176 A N 4.020 126.946 122.820 0.176 0.000 2.312 176 A HA 0.817 5.286 4.320 0.249 0.000 0.328 176 A C 0.181 177.845 177.584 0.132 0.000 1.158 176 A CA -0.437 51.684 52.037 0.140 0.000 0.821 176 A CB 1.047 20.128 19.000 0.135 0.000 1.170 176 A HN 0.629 nan 8.150 nan 0.000 0.490 177 T N 1.939 116.581 114.554 0.147 0.000 2.794 177 T HA 0.484 4.983 4.350 0.249 0.000 0.280 177 T C -0.490 174.123 174.700 -0.144 0.000 0.987 177 T CA -0.377 61.773 62.100 0.083 0.000 0.993 177 T CB 1.050 70.079 68.868 0.269 0.000 0.939 177 T HN 0.683 nan 8.240 nan 0.000 0.449 178 E N 1.644 121.616 120.200 -0.380 0.000 2.256 178 E HA 0.634 5.134 4.350 0.249 0.000 0.267 178 E C -0.895 175.368 176.600 -0.561 0.000 0.892 178 E CA -0.753 55.298 56.400 -0.582 0.000 0.775 178 E CB 2.073 31.085 29.700 -1.146 0.000 1.207 178 E HN 0.812 nan 8.360 nan 0.000 0.420 179 G N 1.999 110.443 108.800 -0.594 0.000 2.524 179 G HA2 0.494 4.603 3.960 0.249 0.000 0.310 179 G HA3 0.494 4.603 3.960 0.249 0.000 0.310 179 G C -2.058 172.815 174.900 -0.045 0.000 1.279 179 G CA -0.457 44.362 45.100 -0.469 0.000 0.974 179 G HN 0.389 nan 8.290 nan 0.000 0.484 180 Y N 1.684 122.017 120.300 0.056 0.000 2.344 180 Y HA 0.432 5.132 4.550 0.249 0.000 0.328 180 Y C -0.187 175.894 175.900 0.302 0.000 1.067 180 Y CA -1.728 56.461 58.100 0.149 0.000 1.247 180 Y CB 0.486 39.099 38.460 0.255 0.000 1.113 180 Y HN 0.656 nan 8.280 nan 0.000 0.465 181 F N 2.649 122.464 119.950 -0.224 0.000 2.891 181 F HA -0.272 4.404 4.527 0.248 0.000 0.272 181 F C 0.355 176.198 175.800 0.072 0.000 1.004 181 F CA 1.362 59.281 58.000 -0.135 0.000 0.938 181 F CB -1.476 37.350 39.000 -0.290 0.000 0.939 181 F HN 0.460 nan 8.300 nan 0.000 0.833 182 S N -1.963 113.915 115.700 0.296 0.000 2.880 182 S HA 0.923 5.543 4.470 0.249 0.000 0.308 182 S C -0.198 174.582 174.600 0.300 0.000 1.195 182 S CA -0.271 58.129 58.200 0.333 0.000 0.866 182 S CB 2.379 65.844 63.200 0.443 0.000 1.254 182 S HN 0.851 nan 8.310 nan 0.000 0.571 183 S N -1.084 114.644 115.700 0.046 0.000 2.627 183 S HA 1.000 5.619 4.470 0.249 0.000 0.283 183 S C -0.064 173.943 174.600 -0.988 0.000 1.127 183 S CA -0.294 57.628 58.200 -0.462 0.000 0.863 183 S CB 1.158 64.207 63.200 -0.251 0.000 1.121 183 S HN 2.247 nan 8.310 nan 0.000 0.479 184 G N -0.227 107.579 108.800 -1.657 0.000 2.320 184 G HA2 0.462 4.572 3.960 0.249 0.000 0.296 184 G HA3 0.462 4.572 3.960 0.249 0.000 0.296 184 G C -2.506 171.728 174.900 -1.110 0.000 1.306 184 G CA -0.595 43.611 45.100 -1.492 0.000 0.836 184 G HN 1.276 nan 8.290 nan 0.000 0.517 185 Y N -0.045 119.863 120.300 -0.654 0.000 2.504 185 Y HA 0.757 5.457 4.550 0.251 0.000 0.344 185 Y C -0.608 175.321 175.900 0.049 0.000 1.023 185 Y CA -0.223 57.756 58.100 -0.202 0.000 1.020 185 Y CB 2.075 40.437 38.460 -0.163 0.000 1.282 185 Y HN 1.417 nan 8.280 nan 0.000 0.454 186 A N 5.752 128.201 122.820 -0.618 0.000 2.455 186 A HA 0.817 5.286 4.320 0.249 0.000 0.300 186 A C -1.676 175.494 177.584 -0.689 0.000 1.040 186 A CA -0.898 50.937 52.037 -0.336 0.000 0.697 186 A CB 1.675 20.788 19.000 0.189 0.000 1.265 186 A HN 0.785 nan 8.150 nan 0.000 0.407 187 R N 2.894 123.148 120.500 -0.411 0.000 2.521 187 R HA 0.536 5.025 4.340 0.249 0.000 0.295 187 R C -1.663 174.467 176.300 -0.283 0.000 1.183 187 R CA -0.399 55.488 56.100 -0.356 0.000 0.957 187 R CB 0.591 30.816 30.300 -0.126 0.000 1.171 187 R HN 0.609 nan 8.270 nan 0.000 0.494 188 I N 3.080 123.327 120.570 -0.538 0.000 2.474 188 I HA 0.352 4.672 4.170 0.249 0.000 0.294 188 I C -0.114 175.797 176.117 -0.344 0.000 1.005 188 I CA -0.643 60.404 61.300 -0.422 0.000 1.113 188 I CB 2.124 39.808 38.000 -0.526 0.000 1.289 188 I HN 0.511 nan 8.210 nan 0.000 0.436 189 T N 5.615 120.111 114.554 -0.097 0.000 2.792 189 T HA 0.532 5.031 4.350 0.249 0.000 0.280 189 T C -0.092 174.665 174.700 0.094 0.000 0.990 189 T CA -0.501 61.583 62.100 -0.028 0.000 0.960 189 T CB 1.850 70.723 68.868 0.008 0.000 0.939 189 T HN 0.468 nan 8.240 nan 0.000 0.439 190 V N 0.847 120.803 119.914 0.072 0.000 2.732 190 V HA 1.058 5.327 4.120 0.249 0.000 0.310 190 V C -0.394 175.853 176.094 0.257 0.000 1.053 190 V CA -0.957 61.468 62.300 0.209 0.000 0.957 190 V CB 1.203 33.129 31.823 0.172 0.000 1.018 190 V HN 1.120 nan 8.190 nan 0.000 0.452 191 A N 2.277 125.404 122.820 0.513 0.000 2.604 191 A HA 0.643 5.112 4.320 0.249 0.000 0.295 191 A C -1.363 176.635 177.584 0.690 0.000 1.067 191 A CA -0.491 51.903 52.037 0.594 0.000 0.683 191 A CB 1.753 20.984 19.000 0.386 0.000 1.281 191 A HN 0.970 nan 8.150 nan 0.000 0.407 192 D N 1.495 122.287 120.400 0.654 0.000 2.280 192 D HA 0.360 5.149 4.640 0.249 0.000 0.243 192 D C 0.563 176.979 176.300 0.194 0.000 1.129 192 D CA 0.193 54.368 54.000 0.292 0.000 0.848 192 D CB 1.492 42.391 40.800 0.165 0.000 1.107 192 D HN 0.783 nan 8.370 nan 0.000 0.471 193 V N 2.219 122.215 119.914 0.136 0.000 3.043 193 V HA 0.507 4.776 4.120 0.249 0.000 0.357 193 V C 1.020 177.142 176.094 0.048 0.000 1.372 193 V CA -0.287 62.065 62.300 0.087 0.000 1.214 193 V CB 0.107 31.975 31.823 0.075 0.000 1.224 193 V HN 0.399 nan 8.190 nan 0.000 0.507 194 G N 0.000 108.816 108.800 0.026 0.000 5.446 194 G HA2 0.000 4.109 3.960 0.249 0.000 0.244 194 G HA3 0.000 4.109 3.960 0.249 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925