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 3it7_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPSNLMQLP WRQGYSWQPN GAHSNTGSGY PYSSFDASYD WPRWGSATYS DATA SEQUENCE VVAAHAGTVR VLSRcQVRVT HPSGWATNYY HMDQIQVSNG QQVSADTKLG DATA SEQUENCE VYAGNINTAL cEGGSSTGPH LHFSLLYNGA FVSLQGASFG PYRINVGTSN DATA SEQUENCE YDNDcRRYYF YNQSAGTTHc AFRPLYNPGL AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.345 177.584 -0.399 0.000 1.274 1 A CA 0.000 51.920 52.037 -0.194 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 P HA 0.431 nan 4.420 nan 0.000 0.273 2 P C -2.750 174.179 177.300 -0.618 0.000 1.250 2 P CA -1.012 61.325 63.100 -1.272 0.000 0.793 2 P CB -0.476 30.209 31.700 -1.690 0.000 1.011 3 P HA -0.048 nan 4.420 nan 0.000 0.263 3 P C 0.484 177.607 177.300 -0.294 0.000 1.175 3 P CA 0.425 63.354 63.100 -0.286 0.000 0.761 3 P CB -0.057 31.507 31.700 -0.227 0.000 0.794 4 S N 1.073 116.647 115.700 -0.209 0.000 3.009 4 S HA -0.023 4.478 4.470 0.051 0.000 0.243 4 S C 0.959 175.469 174.600 -0.150 0.000 1.012 4 S CA 0.205 58.297 58.200 -0.180 0.000 1.113 4 S CB -1.009 62.120 63.200 -0.118 0.000 0.827 4 S HN 0.447 nan 8.310 nan 0.000 0.495 5 N N -0.220 118.378 118.700 -0.171 0.000 2.129 5 N HA 0.168 4.938 4.740 0.051 0.000 0.222 5 N C 0.704 176.136 175.510 -0.129 0.000 1.303 5 N CA 0.080 53.056 53.050 -0.124 0.000 0.897 5 N CB 0.255 38.678 38.487 -0.107 0.000 1.093 5 N HN 0.445 nan 8.380 nan 0.000 0.501 6 L N -0.119 120.989 121.223 -0.192 0.000 2.467 6 L HA 0.554 4.924 4.340 0.051 0.000 0.213 6 L C 0.049 176.861 176.870 -0.096 0.000 1.053 6 L CA 0.738 55.461 54.840 -0.195 0.000 0.847 6 L CB 0.198 42.039 42.059 -0.363 0.000 1.075 6 L HN -0.063 nan 8.230 nan 0.000 0.479 7 M N 0.243 119.772 119.600 -0.119 0.000 2.528 7 M HA 0.409 4.919 4.480 0.051 0.000 0.321 7 M C -0.881 175.463 176.300 0.074 0.000 1.153 7 M CA -0.518 54.796 55.300 0.023 0.000 0.951 7 M CB 2.100 34.687 32.600 -0.022 0.000 1.705 7 M HN 0.119 nan 8.290 nan 0.000 0.451 8 Q N 1.526 121.408 119.800 0.137 0.000 2.418 8 Q HA 0.794 5.165 4.340 0.051 0.000 0.276 8 Q C -1.271 174.747 176.000 0.029 0.000 1.081 8 Q CA -1.043 54.796 55.803 0.061 0.000 0.864 8 Q CB 1.406 30.105 28.738 -0.064 0.000 1.384 8 Q HN 0.628 nan 8.270 nan 0.000 0.467 9 L N 1.690 122.734 121.223 -0.298 0.000 2.461 9 L HA 0.189 4.559 4.340 0.051 0.000 0.272 9 L C -1.641 174.672 176.870 -0.930 0.000 1.197 9 L CA -1.669 52.665 54.840 -0.844 0.000 0.836 9 L CB 0.330 41.491 42.059 -1.497 0.000 1.105 9 L HN 0.652 nan 8.230 nan 0.000 0.477 10 P HA 0.025 nan 4.420 nan 0.000 0.249 10 P C -1.249 175.852 177.300 -0.331 0.000 1.593 10 P CA 0.064 62.866 63.100 -0.496 0.000 0.896 10 P CB -0.493 30.871 31.700 -0.560 0.000 1.581 11 W N -1.368 119.590 121.300 -0.570 0.000 2.992 11 W HA 0.594 5.286 4.660 0.053 0.000 0.342 11 W C -0.308 175.921 176.519 -0.483 0.000 1.176 11 W CA -1.630 55.218 57.345 -0.829 0.000 1.118 11 W CB 0.379 28.702 29.460 -1.895 0.000 1.457 11 W HN -0.369 nan 8.180 nan 0.000 0.573 12 R N 2.007 122.424 120.500 -0.140 0.000 2.585 12 R HA -0.040 4.331 4.340 0.051 0.000 0.275 12 R C 0.483 176.811 176.300 0.047 0.000 1.018 12 R CA -0.175 55.897 56.100 -0.047 0.000 1.072 12 R CB 0.487 30.742 30.300 -0.075 0.000 0.953 12 R HN 0.607 nan 8.270 nan 0.000 0.419 13 Q N 1.178 120.960 119.800 -0.031 0.000 2.286 13 Q HA -0.011 4.359 4.340 0.051 0.000 0.290 13 Q C 0.686 176.682 176.000 -0.008 0.000 1.049 13 Q CA 1.304 57.055 55.803 -0.087 0.000 0.923 13 Q CB 0.439 29.134 28.738 -0.071 0.000 1.183 13 Q HN 0.891 nan 8.270 nan 0.000 0.383 14 G N 2.702 111.348 108.800 -0.257 0.000 2.176 14 G HA2 -0.272 3.718 3.960 0.051 0.000 0.232 14 G HA3 -0.272 3.718 3.960 0.051 0.000 0.232 14 G C -0.760 173.866 174.900 -0.456 0.000 0.986 14 G CA 0.112 45.039 45.100 -0.289 0.000 0.643 14 G HN 0.611 nan 8.290 nan 0.000 0.522 15 Y N 0.426 120.641 120.300 -0.142 0.000 2.598 15 Y HA 0.717 5.297 4.550 0.051 0.000 0.340 15 Y C 0.415 176.387 175.900 0.121 0.000 1.038 15 Y CA -0.682 57.442 58.100 0.041 0.000 1.100 15 Y CB 2.377 40.861 38.460 0.039 0.000 1.281 15 Y HN 0.096 nan 8.280 nan 0.000 0.488 16 S N 1.236 117.120 115.700 0.307 0.000 2.647 16 S HA 0.443 4.944 4.470 0.051 0.000 0.300 16 S C -1.716 172.969 174.600 0.142 0.000 1.129 16 S CA -0.760 57.583 58.200 0.238 0.000 1.029 16 S CB 0.618 64.001 63.200 0.305 0.000 1.007 16 S HN 0.428 nan 8.310 nan 0.000 0.484 17 W N 1.556 122.406 121.300 -0.750 0.000 2.820 17 W HA 0.500 5.195 4.660 0.058 0.000 0.350 17 W C -0.200 176.004 176.519 -0.524 0.000 1.116 17 W CA -1.373 55.469 57.345 -0.837 0.000 1.146 17 W CB 0.616 29.131 29.460 -1.576 0.000 1.433 17 W HN 0.473 nan 8.180 nan 0.000 0.561 18 Q N 3.277 123.045 119.800 -0.053 0.000 2.331 18 Q HA 0.293 4.664 4.340 0.051 0.000 0.257 18 Q C -2.116 174.038 176.000 0.255 0.000 0.957 18 Q CA -1.660 54.215 55.803 0.121 0.000 0.923 18 Q CB 1.584 30.501 28.738 0.299 0.000 1.212 18 Q HN -0.089 nan 8.270 nan 0.000 0.443 19 P HA 0.065 nan 4.420 nan 0.000 0.281 19 P C -1.125 176.162 177.300 -0.022 0.000 1.249 19 P CA -0.452 62.814 63.100 0.277 0.000 0.810 19 P CB 1.003 32.816 31.700 0.187 0.000 1.008 20 N N 0.126 118.835 118.700 0.015 0.000 2.643 20 N HA 0.328 5.098 4.740 0.051 0.000 0.305 20 N C 0.180 175.559 175.510 -0.217 0.000 1.283 20 N CA -0.617 52.143 53.050 -0.484 0.000 0.946 20 N CB -0.509 37.640 38.487 -0.564 0.000 1.149 20 N HN 0.364 nan 8.380 nan 0.000 0.600 21 G N -1.471 107.086 108.800 -0.406 0.000 2.491 21 G HA2 0.464 4.455 3.960 0.051 0.000 0.242 21 G HA3 0.464 4.455 3.960 0.051 0.000 0.242 21 G C 0.066 174.611 174.900 -0.591 0.000 1.266 21 G CA -0.039 44.501 45.100 -0.933 0.000 0.844 21 G HN 0.807 nan 8.290 nan 0.000 0.571 22 A N 2.415 124.696 122.820 -0.899 0.000 2.520 22 A HA 0.557 4.908 4.320 0.051 0.000 0.235 22 A C 0.498 177.854 177.584 -0.380 0.000 1.065 22 A CA 0.183 52.019 52.037 -0.334 0.000 0.764 22 A CB 0.006 18.945 19.000 -0.102 0.000 1.002 22 A HN 1.230 nan 8.150 nan 0.000 0.502 23 H N -0.508 118.343 119.070 -0.363 0.000 2.981 23 H HA 0.582 5.170 4.556 0.053 0.000 0.327 23 H C -0.403 174.866 175.328 -0.098 0.000 1.342 23 H CA -0.223 55.556 56.048 -0.448 0.000 1.123 23 H CB 0.353 29.477 29.762 -1.062 0.000 1.851 23 H HN 0.844 nan 8.280 nan 0.000 0.531 24 S N -0.161 115.608 115.700 0.114 0.000 2.624 24 S HA -0.038 4.462 4.470 0.051 0.000 0.263 24 S C 1.003 175.594 174.600 -0.015 0.000 1.287 24 S CA 0.272 58.485 58.200 0.021 0.000 0.990 24 S CB 1.265 64.508 63.200 0.071 0.000 0.950 24 S HN 0.733 nan 8.310 nan 0.000 0.561 25 N N 0.870 119.422 118.700 -0.247 0.000 2.149 25 N HA -0.155 4.615 4.740 0.051 0.000 0.188 25 N C 1.824 177.269 175.510 -0.108 0.000 1.019 25 N CA 2.350 55.216 53.050 -0.306 0.000 0.857 25 N CB -0.749 37.019 38.487 -1.198 0.000 0.997 25 N HN 0.873 nan 8.380 nan 0.000 0.426 26 T N -4.569 109.933 114.554 -0.086 0.000 3.023 26 T HA 0.208 4.588 4.350 0.051 0.000 0.266 26 T C 1.599 176.369 174.700 0.116 0.000 1.093 26 T CA 1.010 63.108 62.100 -0.003 0.000 1.129 26 T CB -0.307 68.565 68.868 0.008 0.000 0.899 26 T HN 0.343 nan 8.240 nan 0.000 0.491 27 G N 0.867 109.778 108.800 0.186 0.000 2.195 27 G HA2 -0.282 3.708 3.960 0.051 0.000 0.246 27 G HA3 -0.282 3.708 3.960 0.051 0.000 0.246 27 G C 0.865 175.926 174.900 0.267 0.000 0.984 27 G CA 0.659 45.938 45.100 0.298 0.000 0.633 27 G HN 1.521 nan 8.290 nan 0.000 0.525 28 S N -0.985 114.826 115.700 0.184 0.000 2.960 28 S HA 0.643 5.143 4.470 0.051 0.000 0.256 28 S C 1.006 175.705 174.600 0.165 0.000 1.017 28 S CA 0.734 59.036 58.200 0.170 0.000 1.144 28 S CB 0.765 64.043 63.200 0.131 0.000 1.109 28 S HN 1.584 nan 8.310 nan 0.000 0.638 29 G N 0.500 109.402 108.800 0.169 0.000 3.039 29 G HA2 0.657 4.648 3.960 0.051 0.000 0.159 29 G HA3 0.657 4.648 3.960 0.051 0.000 0.159 29 G C -1.664 173.390 174.900 0.257 0.000 1.284 29 G CA -1.015 44.188 45.100 0.172 0.000 0.996 29 G HN 0.343 nan 8.290 nan 0.000 0.592 30 Y N 0.434 120.740 120.300 0.009 0.000 2.552 30 Y HA 0.549 5.129 4.550 0.050 0.000 0.337 30 Y C -2.141 173.714 175.900 -0.075 0.000 1.094 30 Y CA -1.435 56.596 58.100 -0.115 0.000 1.028 30 Y CB 2.131 40.495 38.460 -0.160 0.000 1.321 30 Y HN 0.544 nan 8.280 nan 0.000 0.456 31 P HA 0.232 nan 4.420 nan 0.000 0.279 31 P C -1.598 175.298 177.300 -0.673 0.000 1.276 31 P CA -0.335 61.987 63.100 -1.297 0.000 0.801 31 P CB 0.908 32.135 31.700 -0.788 0.000 1.127 32 Y N 0.224 120.212 120.300 -0.520 0.000 2.594 32 Y HA 0.130 4.711 4.550 0.052 0.000 0.344 32 Y C 1.789 177.572 175.900 -0.195 0.000 1.185 32 Y CA -0.488 57.449 58.100 -0.272 0.000 1.565 32 Y CB -0.828 37.520 38.460 -0.187 0.000 1.415 32 Y HN 0.302 nan 8.280 nan 0.000 0.488 33 S N -1.136 114.527 115.700 -0.060 0.000 2.548 33 S HA 0.216 4.716 4.470 0.051 0.000 0.215 33 S C 0.465 175.001 174.600 -0.107 0.000 0.976 33 S CA -0.178 58.006 58.200 -0.028 0.000 0.908 33 S CB 0.177 63.408 63.200 0.053 0.000 0.781 33 S HN 0.262 nan 8.310 nan 0.000 0.519 34 S N 1.227 116.773 115.700 -0.257 0.000 2.548 34 S HA 0.787 5.287 4.470 0.051 0.000 0.286 34 S C -0.925 173.394 174.600 -0.469 0.000 1.098 34 S CA -0.907 56.995 58.200 -0.497 0.000 0.930 34 S CB 1.473 64.213 63.200 -0.766 0.000 1.070 34 S HN 0.534 nan 8.310 nan 0.000 0.480 35 F N -0.728 119.066 119.950 -0.260 0.000 2.613 35 F HA 0.785 5.342 4.527 0.050 0.000 0.314 35 F C -1.062 174.892 175.800 0.257 0.000 1.075 35 F CA -1.019 56.973 58.000 -0.013 0.000 0.945 35 F CB 0.951 40.076 39.000 0.208 0.000 1.310 35 F HN 0.272 nan 8.300 nan 0.000 0.467 36 D N 1.310 122.115 120.400 0.675 0.000 2.217 36 D HA 0.687 5.357 4.640 0.051 0.000 0.248 36 D C -0.853 175.855 176.300 0.680 0.000 1.008 36 D CA -0.199 54.191 54.000 0.650 0.000 0.914 36 D CB 1.969 43.222 40.800 0.755 0.000 1.182 36 D HN 0.956 nan 8.370 nan 0.000 0.451 37 A N 0.342 123.398 122.820 0.394 0.000 2.549 37 A HA 0.672 5.022 4.320 0.051 0.000 0.297 37 A C -0.964 176.321 177.584 -0.498 0.000 1.061 37 A CA -0.609 51.560 52.037 0.220 0.000 0.690 37 A CB 2.043 21.348 19.000 0.508 0.000 1.287 37 A HN 0.338 nan 8.150 nan 0.000 0.402 38 S N -0.482 114.732 115.700 -0.810 0.000 2.537 38 S HA 0.438 4.939 4.470 0.051 0.000 0.271 38 S C 0.107 174.169 174.600 -0.897 0.000 1.148 38 S CA -0.327 57.050 58.200 -1.372 0.000 0.868 38 S CB 0.874 62.910 63.200 -1.939 0.000 1.115 38 S HN 1.374 nan 8.310 nan 0.000 0.461 39 Y N 3.528 123.211 120.300 -1.028 0.000 2.128 39 Y HA -0.083 4.497 4.550 0.049 0.000 0.284 39 Y C 1.432 177.200 175.900 -0.219 0.000 1.154 39 Y CA 2.964 60.700 58.100 -0.607 0.000 1.149 39 Y CB 0.167 38.333 38.460 -0.490 0.000 0.976 39 Y HN 0.802 nan 8.280 nan 0.000 0.505 40 D N -5.132 115.065 120.400 -0.337 0.000 2.516 40 D HA -0.056 4.615 4.640 0.051 0.000 0.241 40 D C -0.272 176.052 176.300 0.040 0.000 1.246 40 D CA -0.243 53.615 54.000 -0.236 0.000 0.808 40 D CB -1.342 39.368 40.800 -0.150 0.000 1.147 40 D HN 0.373 nan 8.370 nan 0.000 0.527 41 W N 2.075 123.310 121.300 -0.109 0.000 6.562 41 W HA -0.158 4.526 4.660 0.041 0.000 0.418 41 W C -1.988 174.462 176.519 -0.115 0.000 1.645 41 W CA -0.159 57.130 57.345 -0.094 0.000 1.086 41 W CB -1.927 27.514 29.460 -0.031 0.000 2.865 41 W HN 0.153 nan 8.180 nan 0.000 1.517 42 P HA 0.422 nan 4.420 nan 0.000 0.310 42 P C 0.129 177.363 177.300 -0.111 0.000 1.309 42 P CA -0.460 62.627 63.100 -0.021 0.000 0.769 42 P CB 0.789 32.489 31.700 -0.000 0.000 1.327 43 R N -1.276 119.168 120.500 -0.093 0.000 2.637 43 R HA 0.206 4.576 4.340 0.051 0.000 0.269 43 R C -0.085 176.148 176.300 -0.111 0.000 1.089 43 R CA -0.298 55.719 56.100 -0.138 0.000 1.177 43 R CB 0.091 30.374 30.300 -0.029 0.000 1.091 43 R HN 0.482 nan 8.270 nan 0.000 0.540 44 W N -0.047 121.259 121.300 0.010 0.000 2.293 44 W HA 0.048 4.705 4.660 -0.006 0.000 0.342 44 W C 1.441 177.950 176.519 -0.018 0.000 1.274 44 W CA 1.285 58.624 57.345 -0.010 0.000 1.290 44 W CB 0.225 29.676 29.460 -0.014 0.000 1.176 44 W HN 0.930 nan 8.180 nan 0.000 0.570 45 G N 0.959 109.908 108.800 0.248 0.000 2.194 45 G HA2 -0.279 3.712 3.960 0.051 0.000 0.236 45 G HA3 -0.279 3.712 3.960 0.051 0.000 0.236 45 G C 0.198 175.126 174.900 0.046 0.000 0.987 45 G CA -0.040 45.126 45.100 0.110 0.000 0.635 45 G HN 0.478 nan 8.290 nan 0.000 0.520 46 S N 0.388 116.109 115.700 0.036 0.000 2.632 46 S HA 0.725 5.226 4.470 0.051 0.000 0.267 46 S C 0.860 175.409 174.600 -0.084 0.000 1.276 46 S CA 0.120 58.313 58.200 -0.011 0.000 0.998 46 S CB 1.482 64.682 63.200 0.000 0.000 0.953 46 S HN 1.598 nan 8.310 nan 0.000 0.547 47 A N 1.808 124.551 122.820 -0.128 0.000 2.498 47 A HA 0.487 4.838 4.320 0.051 0.000 0.239 47 A C 0.720 177.987 177.584 -0.529 0.000 1.068 47 A CA -0.099 51.749 52.037 -0.314 0.000 0.766 47 A CB -0.396 18.426 19.000 -0.296 0.000 1.003 47 A HN 0.841 nan 8.150 nan 0.000 0.497 48 T N -0.803 113.265 114.554 -0.810 0.000 2.888 48 T HA 0.794 5.175 4.350 0.051 0.000 0.288 48 T C -0.705 173.168 174.700 -1.378 0.000 1.063 48 T CA -0.552 60.879 62.100 -1.115 0.000 1.010 48 T CB 0.948 69.176 68.868 -1.067 0.000 1.214 48 T HN 0.518 nan 8.240 nan 0.000 0.533 49 Y N -0.874 118.943 120.300 -0.806 0.000 2.669 49 Y HA 0.611 5.192 4.550 0.051 0.000 0.335 49 Y C 0.393 176.351 175.900 0.097 0.000 1.116 49 Y CA -1.269 56.701 58.100 -0.216 0.000 1.081 49 Y CB 1.689 40.166 38.460 0.027 0.000 1.297 49 Y HN 0.699 nan 8.280 nan 0.000 0.484 50 S N 1.071 117.020 115.700 0.416 0.000 2.510 50 S HA 0.330 4.830 4.470 0.051 0.000 0.279 50 S C -0.469 174.357 174.600 0.378 0.000 1.284 50 S CA -0.579 57.780 58.200 0.264 0.000 1.059 50 S CB 0.112 63.365 63.200 0.088 0.000 0.901 50 S HN 0.325 nan 8.310 nan 0.000 0.491 51 V N 4.923 125.033 119.914 0.327 0.000 2.509 51 V HA 0.504 4.655 4.120 0.051 0.000 0.284 51 V C 0.319 176.442 176.094 0.048 0.000 1.047 51 V CA -0.529 61.937 62.300 0.277 0.000 0.952 51 V CB 1.224 33.266 31.823 0.364 0.000 0.988 51 V HN 0.730 nan 8.190 nan 0.000 0.469 52 V N 2.086 121.979 119.914 -0.034 0.000 3.001 52 V HA 0.968 5.119 4.120 0.051 0.000 0.314 52 V C 0.243 176.250 176.094 -0.144 0.000 1.099 52 V CA -1.091 61.144 62.300 -0.108 0.000 0.989 52 V CB 1.718 33.477 31.823 -0.106 0.000 1.040 52 V HN 1.079 nan 8.190 nan 0.000 0.434 53 A N 1.843 124.555 122.820 -0.179 0.000 2.546 53 A HA 0.600 4.951 4.320 0.051 0.000 0.243 53 A C 1.445 179.034 177.584 0.009 0.000 1.063 53 A CA 0.381 52.336 52.037 -0.138 0.000 0.757 53 A CB 0.279 19.188 19.000 -0.151 0.000 0.991 53 A HN 2.114 nan 8.150 nan 0.000 0.503 54 A N 2.344 125.283 122.820 0.199 0.000 2.066 54 A HA 0.344 4.695 4.320 0.051 0.000 0.218 54 A C 0.791 178.523 177.584 0.246 0.000 1.157 54 A CA 1.784 53.975 52.037 0.257 0.000 0.670 54 A CB -0.502 18.856 19.000 0.597 0.000 0.804 54 A HN 1.396 nan 8.150 nan 0.000 0.453 55 H N -4.967 114.216 119.070 0.189 0.000 2.948 55 H HA 0.716 5.303 4.556 0.051 0.000 0.315 55 H C -0.437 174.987 175.328 0.160 0.000 1.360 55 H CA -0.624 55.507 56.048 0.137 0.000 1.125 55 H CB 0.579 30.412 29.762 0.118 0.000 1.844 55 H HN 0.166 nan 8.280 nan 0.000 0.529 56 A N 0.223 123.234 122.820 0.317 0.000 2.351 56 A HA 0.727 5.077 4.320 0.051 0.000 0.257 56 A C 0.808 178.603 177.584 0.351 0.000 1.087 56 A CA 0.579 52.769 52.037 0.255 0.000 0.798 56 A CB -0.419 18.729 19.000 0.246 0.000 1.033 56 A HN 1.632 nan 8.150 nan 0.000 0.488 57 G N -0.771 108.125 108.800 0.161 0.000 2.345 57 G HA2 0.434 4.424 3.960 0.051 0.000 0.285 57 G HA3 0.434 4.424 3.960 0.051 0.000 0.285 57 G C -0.787 174.149 174.900 0.060 0.000 1.297 57 G CA -0.132 45.047 45.100 0.132 0.000 0.875 57 G HN 0.923 nan 8.290 nan 0.000 0.506 58 T N 0.828 115.416 114.554 0.057 0.000 2.744 58 T HA 0.528 4.908 4.350 0.051 0.000 0.291 58 T C 0.440 175.165 174.700 0.042 0.000 0.957 58 T CA -0.242 61.878 62.100 0.033 0.000 1.002 58 T CB 1.501 70.380 68.868 0.019 0.000 0.919 58 T HN 0.599 nan 8.240 nan 0.000 0.468 59 V N 5.533 125.462 119.914 0.025 0.000 2.637 59 V HA 0.310 4.460 4.120 0.051 0.000 0.296 59 V C 0.428 176.541 176.094 0.032 0.000 1.046 59 V CA -0.161 62.155 62.300 0.026 0.000 1.066 59 V CB 0.431 32.257 31.823 0.004 0.000 0.968 59 V HN 0.662 nan 8.190 nan 0.000 0.483 60 R N 3.409 123.937 120.500 0.047 0.000 2.561 60 R HA 0.534 4.904 4.340 0.051 0.000 0.297 60 R C -1.307 175.027 176.300 0.057 0.000 0.969 60 R CA -0.716 55.409 56.100 0.042 0.000 0.879 60 R CB 1.920 32.242 30.300 0.037 0.000 1.178 60 R HN 0.445 nan 8.270 nan 0.000 0.445 61 V N 5.324 125.266 119.914 0.048 0.000 2.364 61 V HA 0.232 4.383 4.120 0.051 0.000 0.272 61 V C 1.496 177.626 176.094 0.061 0.000 1.036 61 V CA -0.241 62.094 62.300 0.058 0.000 0.880 61 V CB 1.258 33.107 31.823 0.044 0.000 0.991 61 V HN 0.637 nan 8.190 nan 0.000 0.460 62 L N 3.467 124.738 121.223 0.081 0.000 2.463 62 L HA 0.268 4.638 4.340 0.051 0.000 0.219 62 L C 0.902 177.819 176.870 0.078 0.000 1.088 62 L CA 0.547 55.432 54.840 0.075 0.000 0.849 62 L CB 0.215 42.324 42.059 0.083 0.000 1.012 62 L HN 0.858 nan 8.230 nan 0.000 0.468 63 S N -1.053 114.702 115.700 0.091 0.000 2.669 63 S HA 0.165 4.666 4.470 0.051 0.000 0.266 63 S C 0.313 174.964 174.600 0.085 0.000 1.149 63 S CA -0.682 57.569 58.200 0.085 0.000 0.842 63 S CB 1.120 64.383 63.200 0.106 0.000 1.160 63 S HN 0.224 nan 8.310 nan 0.000 0.487 64 R N -0.670 119.872 120.500 0.070 0.000 2.328 64 R HA 0.074 4.445 4.340 0.051 0.000 0.207 64 R C 1.483 177.828 176.300 0.073 0.000 1.056 64 R CA 1.415 57.550 56.100 0.058 0.000 1.016 64 R CB -1.189 29.133 30.300 0.037 0.000 0.872 64 R HN 0.917 nan 8.270 nan 0.000 0.471 65 c N -2.183 116.481 118.600 0.106 0.000 3.525 65 c HA 0.380 4.981 4.570 0.051 0.000 0.289 65 c C 0.085 174.298 174.090 0.205 0.000 1.496 65 c CA -0.819 55.578 56.329 0.113 0.000 1.804 65 c CB -0.446 42.098 42.510 0.057 0.000 2.708 65 c HN 0.511 nan 8.230 nan 0.000 0.642 66 Q N 1.096 121.037 119.800 0.234 0.000 2.271 66 Q HA 0.722 5.093 4.340 0.051 0.000 0.268 66 Q C -1.960 174.172 176.000 0.221 0.000 1.021 66 Q CA -0.162 55.820 55.803 0.300 0.000 0.802 66 Q CB 2.595 31.523 28.738 0.317 0.000 1.282 66 Q HN 0.331 nan 8.270 nan 0.000 0.431 67 V N 2.961 123.035 119.914 0.268 0.000 2.841 67 V HA 0.621 4.772 4.120 0.051 0.000 0.310 67 V C -0.902 175.385 176.094 0.322 0.000 1.090 67 V CA -0.826 61.608 62.300 0.223 0.000 0.930 67 V CB 2.198 34.104 31.823 0.139 0.000 1.014 67 V HN 0.753 nan 8.190 nan 0.000 0.425 68 R N 2.444 123.080 120.500 0.226 0.000 2.637 68 R HA 0.832 5.203 4.340 0.051 0.000 0.291 68 R C -1.789 174.635 176.300 0.206 0.000 0.963 68 R CA -0.358 55.884 56.100 0.238 0.000 0.901 68 R CB 2.064 32.439 30.300 0.125 0.000 1.160 68 R HN 0.500 nan 8.270 nan 0.000 0.457 69 V N 3.397 123.474 119.914 0.273 0.000 2.444 69 V HA 0.467 4.617 4.120 0.051 0.000 0.294 69 V C -0.762 175.504 176.094 0.285 0.000 1.022 69 V CA -0.675 61.738 62.300 0.189 0.000 0.850 69 V CB 1.984 33.847 31.823 0.067 0.000 0.992 69 V HN 0.875 nan 8.190 nan 0.000 0.426 70 T N 4.291 118.986 114.554 0.234 0.000 2.786 70 T HA 0.373 4.753 4.350 0.051 0.000 0.283 70 T C -0.426 174.436 174.700 0.270 0.000 0.992 70 T CA -0.286 61.962 62.100 0.246 0.000 0.954 70 T CB 0.538 69.465 68.868 0.099 0.000 0.934 70 T HN 0.702 nan 8.240 nan 0.000 0.440 71 H N 4.221 123.445 119.070 0.257 0.000 2.562 71 H HA 0.173 4.760 4.556 0.051 0.000 0.352 71 H C -1.842 173.550 175.328 0.107 0.000 1.125 71 H CA -1.951 54.215 56.048 0.196 0.000 1.379 71 H CB 1.726 31.592 29.762 0.174 0.000 1.464 71 H HN 0.270 nan 8.280 nan 0.000 0.563 72 P HA -0.181 nan 4.420 nan 0.000 0.218 72 P C 1.526 178.853 177.300 0.045 0.000 1.148 72 P CA 1.850 64.866 63.100 -0.140 0.000 0.822 72 P CB 0.083 31.649 31.700 -0.222 0.000 0.784 73 S N -1.818 114.066 115.700 0.306 0.000 2.442 73 S HA -0.008 4.493 4.470 0.051 0.000 0.236 73 S C 1.840 176.533 174.600 0.154 0.000 1.007 73 S CA 1.364 59.759 58.200 0.325 0.000 0.965 73 S CB -1.289 62.223 63.200 0.520 0.000 0.773 73 S HN 0.319 nan 8.310 nan 0.000 0.504 74 G N -0.627 108.217 108.800 0.073 0.000 2.253 74 G HA2 -0.219 3.772 3.960 0.051 0.000 0.209 74 G HA3 -0.219 3.772 3.960 0.051 0.000 0.209 74 G C -0.133 174.622 174.900 -0.242 0.000 0.997 74 G CA -0.319 44.631 45.100 -0.251 0.000 0.640 74 G HN 0.486 nan 8.290 nan 0.000 0.496 75 W N 1.610 122.981 121.300 0.118 0.000 2.181 75 W HA 0.571 5.261 4.660 0.050 0.000 0.335 75 W C 0.546 177.057 176.519 -0.014 0.000 1.310 75 W CA 0.847 58.239 57.345 0.078 0.000 1.226 75 W CB 0.939 30.370 29.460 -0.049 0.000 1.155 75 W HN 0.735 nan 8.180 nan 0.000 0.565 76 A N 1.548 124.525 122.820 0.261 0.000 2.602 76 A HA 0.863 5.214 4.320 0.051 0.000 0.290 76 A C -0.741 177.011 177.584 0.280 0.000 1.114 76 A CA -0.791 51.411 52.037 0.275 0.000 0.683 76 A CB 1.384 20.464 19.000 0.134 0.000 1.281 76 A HN 0.480 nan 8.150 nan 0.000 0.416 77 T N -0.939 113.831 114.554 0.360 0.000 2.900 77 T HA 0.684 5.064 4.350 0.051 0.000 0.295 77 T C -0.798 173.857 174.700 -0.075 0.000 1.044 77 T CA -0.708 61.412 62.100 0.033 0.000 0.995 77 T CB 1.600 70.531 68.868 0.105 0.000 1.072 77 T HN 0.682 nan 8.240 nan 0.000 0.473 78 N N 0.281 118.777 118.700 -0.341 0.000 2.314 78 N HA 0.606 5.377 4.740 0.051 0.000 0.304 78 N C -2.014 173.323 175.510 -0.288 0.000 1.073 78 N CA -0.712 52.278 53.050 -0.101 0.000 0.822 78 N CB 1.125 39.665 38.487 0.088 0.000 1.280 78 N HN 0.670 nan 8.380 nan 0.000 0.489 79 Y N 2.080 122.525 120.300 0.242 0.000 2.326 79 Y HA 0.395 4.975 4.550 0.049 0.000 0.329 79 Y C -1.090 175.019 175.900 0.347 0.000 0.973 79 Y CA -0.791 57.496 58.100 0.312 0.000 1.162 79 Y CB 0.926 39.553 38.460 0.280 0.000 1.147 79 Y HN 0.452 nan 8.280 nan 0.000 0.456 80 Y N 2.311 122.791 120.300 0.299 0.000 2.536 80 Y HA 0.492 5.073 4.550 0.053 0.000 0.347 80 Y C 0.040 175.995 175.900 0.092 0.000 1.000 80 Y CA -1.520 56.659 58.100 0.131 0.000 1.051 80 Y CB 1.048 39.531 38.460 0.038 0.000 1.259 80 Y HN 0.724 nan 8.280 nan 0.000 0.468 81 H N 2.775 121.531 119.070 -0.524 0.000 2.903 81 H HA -0.149 4.441 4.556 0.057 0.000 0.285 81 H C -0.362 174.935 175.328 -0.053 0.000 1.231 81 H CA 0.866 56.682 56.048 -0.386 0.000 1.135 81 H CB -1.379 28.140 29.762 -0.404 0.000 1.328 81 H HN 0.477 nan 8.280 nan 0.000 0.388 82 M N 0.475 120.146 119.600 0.119 0.000 2.202 82 M HA 0.351 4.861 4.480 0.051 0.000 0.316 82 M C 0.859 177.213 176.300 0.090 0.000 1.138 82 M CA 0.429 55.821 55.300 0.152 0.000 1.151 82 M CB 1.084 33.786 32.600 0.169 0.000 1.422 82 M HN 0.225 nan 8.290 nan 0.000 0.471 83 D N -0.653 119.786 120.400 0.065 0.000 2.596 83 D HA 0.276 4.946 4.640 0.051 0.000 0.262 83 D C -1.032 175.274 176.300 0.010 0.000 1.210 83 D CA 0.106 54.121 54.000 0.024 0.000 0.873 83 D CB 1.171 41.969 40.800 -0.003 0.000 1.408 83 D HN 0.608 nan 8.370 nan 0.000 0.441 84 Q N 0.312 120.110 119.800 -0.004 0.000 2.453 84 Q HA -0.198 4.172 4.340 0.051 0.000 0.294 84 Q C -0.140 175.859 176.000 -0.002 0.000 1.295 84 Q CA 0.392 56.188 55.803 -0.012 0.000 0.853 84 Q CB -1.623 27.096 28.738 -0.031 0.000 1.193 84 Q HN 0.449 nan 8.270 nan 0.000 0.461 85 I N 1.667 122.243 120.570 0.011 0.000 2.662 85 I HA -0.162 4.039 4.170 0.051 0.000 0.285 85 I C 1.653 177.770 176.117 0.000 0.000 1.161 85 I CA 1.082 62.389 61.300 0.012 0.000 1.415 85 I CB 0.360 38.376 38.000 0.027 0.000 1.385 85 I HN 0.329 nan 8.210 nan 0.000 0.552 86 Q N 6.275 126.070 119.800 -0.008 0.000 2.172 86 Q HA 0.279 4.650 4.340 0.051 0.000 0.217 86 Q C -0.494 175.497 176.000 -0.014 0.000 0.832 86 Q CA -0.335 55.461 55.803 -0.012 0.000 1.010 86 Q CB 0.439 29.168 28.738 -0.015 0.000 1.133 86 Q HN 0.544 nan 8.270 nan 0.000 0.489 87 V N -2.716 117.190 119.914 -0.014 0.000 2.960 87 V HA 0.806 4.957 4.120 0.051 0.000 0.315 87 V C -0.413 175.678 176.094 -0.004 0.000 1.087 87 V CA -0.770 61.521 62.300 -0.015 0.000 0.982 87 V CB 1.965 33.771 31.823 -0.029 0.000 1.039 87 V HN 0.178 nan 8.190 nan 0.000 0.437 88 S N 1.365 117.064 115.700 -0.002 0.000 2.607 88 S HA 0.498 4.999 4.470 0.051 0.000 0.303 88 S C -0.417 174.187 174.600 0.006 0.000 1.086 88 S CA -0.793 57.409 58.200 0.004 0.000 0.995 88 S CB 1.220 64.421 63.200 0.002 0.000 1.084 88 S HN 0.867 nan 8.310 nan 0.000 0.507 89 N N 1.384 120.090 118.700 0.011 0.000 2.359 89 N HA 0.159 4.929 4.740 0.051 0.000 0.261 89 N C 1.199 176.714 175.510 0.007 0.000 1.267 89 N CA 1.496 54.553 53.050 0.012 0.000 0.864 89 N CB 0.487 38.982 38.487 0.012 0.000 1.063 89 N HN 1.070 nan 8.380 nan 0.000 0.474 90 G N 1.371 110.176 108.800 0.008 0.000 2.199 90 G HA2 -0.307 3.683 3.960 0.051 0.000 0.254 90 G HA3 -0.307 3.683 3.960 0.051 0.000 0.254 90 G C 0.201 175.102 174.900 0.002 0.000 0.982 90 G CA 0.244 45.346 45.100 0.004 0.000 0.632 90 G HN 0.674 nan 8.290 nan 0.000 0.529 91 Q N 0.302 120.103 119.800 0.002 0.000 2.337 91 Q HA 0.447 4.817 4.340 0.051 0.000 0.270 91 Q C 0.308 176.307 176.000 -0.001 0.000 1.002 91 Q CA -0.072 55.730 55.803 -0.002 0.000 0.888 91 Q CB 0.458 29.193 28.738 -0.005 0.000 1.222 91 Q HN 0.357 nan 8.270 nan 0.000 0.400 92 Q N 2.856 122.655 119.800 -0.001 0.000 2.267 92 Q HA 0.444 4.815 4.340 0.051 0.000 0.255 92 Q C -1.322 174.677 176.000 -0.001 0.000 0.923 92 Q CA -0.429 55.375 55.803 0.002 0.000 0.925 92 Q CB 1.452 30.190 28.738 0.001 0.000 1.195 92 Q HN 0.468 nan 8.270 nan 0.000 0.417 93 V N 0.329 120.244 119.914 0.002 0.000 3.141 93 V HA 0.900 5.051 4.120 0.051 0.000 0.312 93 V C -0.551 175.551 176.094 0.012 0.000 1.157 93 V CA -0.767 61.529 62.300 -0.007 0.000 1.041 93 V CB 2.228 34.029 31.823 -0.036 0.000 1.071 93 V HN 0.712 nan 8.190 nan 0.000 0.441 94 S N 0.422 116.127 115.700 0.007 0.000 2.677 94 S HA 0.866 5.366 4.470 0.051 0.000 0.304 94 S C 0.224 174.829 174.600 0.009 0.000 1.108 94 S CA -0.154 58.063 58.200 0.029 0.000 0.944 94 S CB 1.614 64.831 63.200 0.028 0.000 1.127 94 S HN 1.697 nan 8.310 nan 0.000 0.511 95 A N 0.807 123.646 122.820 0.032 0.000 2.587 95 A HA 0.300 4.650 4.320 0.051 0.000 0.235 95 A C 0.720 178.292 177.584 -0.020 0.000 1.044 95 A CA 0.797 52.842 52.037 0.014 0.000 0.754 95 A CB -0.773 18.247 19.000 0.034 0.000 0.968 95 A HN 1.027 nan 8.150 nan 0.000 0.509 96 D N -0.627 119.744 120.400 -0.048 0.000 2.911 96 D HA -0.134 4.536 4.640 0.051 0.000 0.199 96 D C 0.169 176.437 176.300 -0.053 0.000 1.041 96 D CA 1.959 55.922 54.000 -0.062 0.000 1.013 96 D CB -1.661 39.109 40.800 -0.050 0.000 1.093 96 D HN 0.715 nan 8.370 nan 0.000 0.431 97 T N 1.300 115.822 114.554 -0.052 0.000 2.799 97 T HA 0.094 4.475 4.350 0.051 0.000 0.296 97 T C 0.365 175.023 174.700 -0.071 0.000 0.947 97 T CA -0.182 61.888 62.100 -0.051 0.000 1.141 97 T CB 1.270 70.110 68.868 -0.047 0.000 0.891 97 T HN 0.161 nan 8.240 nan 0.000 0.533 98 K N 3.369 123.736 120.400 -0.055 0.000 2.451 98 K HA 0.137 4.488 4.320 0.051 0.000 0.280 98 K C 0.587 177.146 176.600 -0.067 0.000 1.020 98 K CA -0.120 56.135 56.287 -0.053 0.000 1.008 98 K CB 0.249 32.730 32.500 -0.032 0.000 0.917 98 K HN 0.569 nan 8.250 nan 0.000 0.478 99 L N 2.709 123.881 121.223 -0.084 0.000 2.470 99 L HA 0.308 4.679 4.340 0.051 0.000 0.219 99 L C 1.131 177.978 176.870 -0.038 0.000 1.071 99 L CA 0.324 55.105 54.840 -0.100 0.000 0.850 99 L CB 0.415 42.341 42.059 -0.221 0.000 1.040 99 L HN 1.015 nan 8.230 nan 0.000 0.475 100 G N -0.122 108.675 108.800 -0.005 0.000 2.398 100 G HA2 0.274 4.264 3.960 0.051 0.000 0.251 100 G HA3 0.274 4.264 3.960 0.051 0.000 0.251 100 G C -1.568 173.361 174.900 0.048 0.000 1.277 100 G CA -0.025 45.085 45.100 0.016 0.000 0.927 100 G HN -0.072 nan 8.290 nan 0.000 0.477 101 V N -1.766 118.169 119.914 0.035 0.000 3.113 101 V HA 0.880 5.030 4.120 0.051 0.000 0.316 101 V C -0.113 176.025 176.094 0.074 0.000 1.125 101 V CA -1.117 61.189 62.300 0.010 0.000 1.026 101 V CB 1.252 32.979 31.823 -0.161 0.000 1.080 101 V HN 1.615 nan 8.190 nan 0.000 0.444 102 Y N 0.882 121.228 120.300 0.076 0.000 2.304 102 Y HA 0.835 5.413 4.550 0.046 0.000 0.327 102 Y C 0.439 176.323 175.900 -0.027 0.000 1.209 102 Y CA -0.504 57.612 58.100 0.027 0.000 1.299 102 Y CB 0.238 38.686 38.460 -0.019 0.000 1.249 102 Y HN 1.011 nan 8.280 nan 0.000 0.519 103 A N 2.067 124.972 122.820 0.142 0.000 2.425 103 A HA 0.437 4.787 4.320 0.051 0.000 0.249 103 A C 1.296 178.959 177.584 0.131 0.000 1.084 103 A CA 0.002 52.084 52.037 0.074 0.000 0.781 103 A CB -0.236 18.811 19.000 0.078 0.000 1.019 103 A HN 1.219 nan 8.150 nan 0.000 0.490 104 G N 1.458 110.295 108.800 0.063 0.000 2.939 104 G HA2 0.140 4.131 3.960 0.051 0.000 0.210 104 G HA3 0.140 4.131 3.960 0.051 0.000 0.210 104 G C 0.361 175.444 174.900 0.305 0.000 1.160 104 G CA -0.068 45.103 45.100 0.118 0.000 0.770 104 G HN 0.664 nan 8.290 nan 0.000 0.543 105 N N -0.880 117.934 118.700 0.190 0.000 2.357 105 N HA 0.326 5.096 4.740 0.051 0.000 0.284 105 N C 0.776 175.906 175.510 -0.634 0.000 1.236 105 N CA -0.711 52.297 53.050 -0.069 0.000 0.774 105 N CB 2.210 40.635 38.487 -0.103 0.000 1.534 105 N HN -0.190 nan 8.380 nan 0.000 0.478 106 I N 1.228 121.055 120.570 -1.240 0.000 2.118 106 I HA -0.350 3.851 4.170 0.051 0.000 0.241 106 I C 1.665 177.457 176.117 -0.542 0.000 1.070 106 I CA 1.430 61.991 61.300 -1.232 0.000 1.327 106 I CB -0.069 37.337 38.000 -0.991 0.000 1.034 106 I HN 0.467 nan 8.210 nan 0.000 0.405 107 N N 0.195 118.680 118.700 -0.359 0.000 2.104 107 N HA -0.170 4.600 4.740 0.051 0.000 0.190 107 N C 1.877 177.305 175.510 -0.138 0.000 1.024 107 N CA 2.214 55.146 53.050 -0.196 0.000 0.853 107 N CB -0.760 37.640 38.487 -0.144 0.000 1.008 107 N HN 0.510 nan 8.380 nan 0.000 0.424 108 T N -2.085 112.388 114.554 -0.134 0.000 2.937 108 T HA 0.209 4.590 4.350 0.051 0.000 0.260 108 T C 1.988 176.662 174.700 -0.044 0.000 1.051 108 T CA 0.915 62.975 62.100 -0.067 0.000 1.141 108 T CB -0.380 68.460 68.868 -0.047 0.000 0.879 108 T HN 0.145 nan 8.240 nan 0.000 0.459 109 A N 1.411 124.188 122.820 -0.071 0.000 1.969 109 A HA 0.346 4.696 4.320 0.051 0.000 0.218 109 A C 1.738 179.339 177.584 0.029 0.000 1.169 109 A CA 0.693 52.728 52.037 -0.003 0.000 0.635 109 A CB -0.574 18.455 19.000 0.047 0.000 0.810 109 A HN 0.560 nan 8.150 nan 0.000 0.445 110 L N 0.460 121.663 121.223 -0.032 0.000 3.100 110 L HA 0.114 4.484 4.340 0.051 0.000 0.259 110 L C 1.511 178.404 176.870 0.039 0.000 1.316 110 L CA -0.366 54.496 54.840 0.037 0.000 0.992 110 L CB 0.562 42.624 42.059 0.005 0.000 1.390 110 L HN 0.596 nan 8.230 nan 0.000 0.550 111 c N -2.189 116.439 118.600 0.047 0.000 2.422 111 c HA -0.044 4.557 4.570 0.051 0.000 0.286 111 c C 1.597 175.735 174.090 0.081 0.000 1.412 111 c CA 0.402 56.760 56.329 0.049 0.000 1.786 111 c CB -0.530 42.011 42.510 0.051 0.000 1.835 111 c HN 0.683 nan 8.230 nan 0.000 0.533 112 E N 0.641 120.923 120.200 0.136 0.000 2.481 112 E HA 0.419 4.799 4.350 0.051 0.000 0.198 112 E C 1.061 177.729 176.600 0.112 0.000 1.027 112 E CA 0.410 56.891 56.400 0.134 0.000 0.900 112 E CB 0.443 30.254 29.700 0.186 0.000 0.993 112 E HN 0.854 nan 8.360 nan 0.000 0.482 113 G N 0.148 109.010 108.800 0.103 0.000 2.699 113 G HA2 0.192 4.183 3.960 0.051 0.000 0.686 113 G HA3 0.192 4.183 3.960 0.051 0.000 0.686 113 G C 0.166 175.140 174.900 0.123 0.000 1.301 113 G CA -0.592 44.559 45.100 0.084 0.000 0.816 113 G HN 0.651 nan 8.290 nan 0.000 0.595 114 G N -1.128 107.732 108.800 0.099 0.000 2.409 114 G HA2 0.524 4.514 3.960 0.051 0.000 0.421 114 G HA3 0.524 4.514 3.960 0.051 0.000 0.421 114 G C -0.202 174.771 174.900 0.122 0.000 1.259 114 G CA 0.443 45.618 45.100 0.125 0.000 1.011 114 G HN 2.149 nan 8.290 nan 0.000 0.497 115 S N -0.999 114.792 115.700 0.151 0.000 2.566 115 S HA 0.927 5.428 4.470 0.051 0.000 0.298 115 S C -0.199 174.519 174.600 0.198 0.000 1.083 115 S CA 0.232 58.520 58.200 0.146 0.000 0.978 115 S CB 1.802 65.068 63.200 0.110 0.000 1.073 115 S HN 1.685 nan 8.310 nan 0.000 0.491 116 S N -0.081 115.758 115.700 0.232 0.000 2.552 116 S HA 0.430 4.930 4.470 0.051 0.000 0.272 116 S C 0.767 175.561 174.600 0.323 0.000 1.150 116 S CA -0.104 58.264 58.200 0.279 0.000 0.849 116 S CB 0.947 64.282 63.200 0.226 0.000 1.113 116 S HN 0.825 nan 8.310 nan 0.000 0.458 117 T N 0.461 115.110 114.554 0.157 0.000 2.942 117 T HA 0.522 4.902 4.350 0.051 0.000 0.265 117 T C 1.089 175.592 174.700 -0.328 0.000 1.062 117 T CA 0.861 62.967 62.100 0.009 0.000 1.139 117 T CB -0.375 68.475 68.868 -0.030 0.000 0.883 117 T HN 1.515 nan 8.240 nan 0.000 0.468 118 G N 0.798 109.187 108.800 -0.684 0.000 2.315 118 G HA2 0.446 4.436 3.960 0.051 0.000 0.294 118 G HA3 0.446 4.436 3.960 0.051 0.000 0.294 118 G C -3.447 170.825 174.900 -1.046 0.000 1.300 118 G CA -1.234 42.885 45.100 -1.635 0.000 0.843 118 G HN -0.032 nan 8.290 nan 0.000 0.527 119 P HA 0.270 nan 4.420 nan 0.000 0.267 119 P C -0.562 176.520 177.300 -0.363 0.000 1.209 119 P CA 0.564 63.505 63.100 -0.264 0.000 0.763 119 P CB 0.224 31.924 31.700 0.000 0.000 0.816 120 H N 1.561 120.333 119.070 -0.497 0.000 2.987 120 H HA 0.345 4.928 4.556 0.046 0.000 0.316 120 H C -1.848 173.242 175.328 -0.397 0.000 1.380 120 H CA -1.125 54.351 56.048 -0.954 0.000 1.160 120 H CB 0.344 29.499 29.762 -1.012 0.000 1.865 120 H HN 0.194 nan 8.280 nan 0.000 0.521 121 L N 1.882 122.919 121.223 -0.309 0.000 2.326 121 L HA 0.316 4.687 4.340 0.051 0.000 0.278 121 L C -0.373 176.760 176.870 0.439 0.000 1.092 121 L CA -0.134 54.813 54.840 0.178 0.000 0.810 121 L CB 0.466 42.734 42.059 0.348 0.000 1.153 121 L HN 0.768 nan 8.230 nan 0.000 0.439 122 H N 4.681 123.991 119.070 0.400 0.000 2.597 122 H HA 0.423 5.010 4.556 0.052 0.000 0.303 122 H C -1.697 173.809 175.328 0.296 0.000 1.057 122 H CA -0.413 55.903 56.048 0.447 0.000 1.261 122 H CB 0.693 30.765 29.762 0.518 0.000 1.397 122 H HN 0.577 nan 8.280 nan 0.000 0.461 123 F N 4.219 123.932 119.950 -0.395 0.000 2.482 123 F HA 0.599 5.156 4.527 0.049 0.000 0.331 123 F C -1.128 174.325 175.800 -0.579 0.000 1.115 123 F CA -0.384 57.314 58.000 -0.504 0.000 0.955 123 F CB 1.601 40.219 39.000 -0.637 0.000 1.136 123 F HN 0.503 nan 8.300 nan 0.000 0.452 124 S N 5.682 120.789 115.700 -0.988 0.000 2.548 124 S HA 0.651 5.151 4.470 0.051 0.000 0.286 124 S C -1.672 172.590 174.600 -0.564 0.000 1.098 124 S CA -0.634 57.213 58.200 -0.588 0.000 0.930 124 S CB 1.988 65.152 63.200 -0.060 0.000 1.070 124 S HN 0.705 nan 8.310 nan 0.000 0.480 125 L N 2.762 123.859 121.223 -0.209 0.000 2.309 125 L HA 0.755 5.126 4.340 0.051 0.000 0.282 125 L C -1.688 175.237 176.870 0.091 0.000 1.036 125 L CA -0.227 54.598 54.840 -0.025 0.000 0.806 125 L CB 0.717 42.845 42.059 0.115 0.000 1.220 125 L HN 0.592 nan 8.230 nan 0.000 0.429 126 L N 5.092 126.364 121.223 0.081 0.000 2.371 126 L HA 0.563 4.933 4.340 0.051 0.000 0.262 126 L C -1.518 175.389 176.870 0.061 0.000 1.006 126 L CA -0.464 54.358 54.840 -0.030 0.000 0.818 126 L CB 1.968 43.862 42.059 -0.275 0.000 1.354 126 L HN 0.542 nan 8.230 nan 0.000 0.415 127 Y N 1.756 121.885 120.300 -0.286 0.000 2.421 127 Y HA 0.380 4.960 4.550 0.050 0.000 0.339 127 Y C 0.436 176.106 175.900 -0.384 0.000 0.996 127 Y CA -0.973 56.797 58.100 -0.549 0.000 1.046 127 Y CB 1.448 39.252 38.460 -1.094 0.000 1.226 127 Y HN 0.702 nan 8.280 nan 0.000 0.445 128 N N 3.721 121.836 118.700 -0.974 0.000 2.725 128 N HA -0.186 4.584 4.740 0.051 0.000 0.249 128 N C 0.752 176.042 175.510 -0.367 0.000 1.103 128 N CA 2.070 54.702 53.050 -0.697 0.000 0.707 128 N CB -1.225 36.852 38.487 -0.684 0.000 1.043 128 N HN 1.701 nan 8.380 nan 0.000 0.553 129 G N -2.725 105.883 108.800 -0.319 0.000 2.184 129 G HA2 -0.069 3.921 3.960 0.051 0.000 0.264 129 G HA3 -0.069 3.921 3.960 0.051 0.000 0.264 129 G C 0.251 174.978 174.900 -0.287 0.000 0.975 129 G CA 1.014 45.958 45.100 -0.260 0.000 0.642 129 G HN 1.470 nan 8.290 nan 0.000 0.536 130 A N -0.354 122.311 122.820 -0.259 0.000 2.324 130 A HA 0.806 5.157 4.320 0.051 0.000 0.330 130 A C -0.095 177.361 177.584 -0.214 0.000 1.165 130 A CA -0.733 51.187 52.037 -0.195 0.000 0.813 130 A CB 0.727 19.680 19.000 -0.078 0.000 1.197 130 A HN 0.560 nan 8.150 nan 0.000 0.484 131 F N 1.428 121.359 119.950 -0.031 0.000 2.538 131 F HA 0.364 4.922 4.527 0.052 0.000 0.371 131 F C 0.887 176.669 175.800 -0.030 0.000 1.087 131 F CA 0.598 58.579 58.000 -0.032 0.000 1.250 131 F CB 0.899 39.876 39.000 -0.039 0.000 1.110 131 F HN 0.480 nan 8.300 nan 0.000 0.570 132 V N -0.084 119.927 119.914 0.161 0.000 3.074 132 V HA 0.589 4.740 4.120 0.051 0.000 0.314 132 V C -0.089 176.043 176.094 0.063 0.000 1.117 132 V CA -1.172 61.184 62.300 0.092 0.000 1.014 132 V CB 1.450 33.341 31.823 0.113 0.000 1.057 132 V HN 0.666 nan 8.190 nan 0.000 0.438 133 S N 0.570 116.265 115.700 -0.009 0.000 2.560 133 S HA 0.297 4.797 4.470 0.051 0.000 0.284 133 S C 0.816 175.444 174.600 0.047 0.000 1.327 133 S CA -0.284 57.885 58.200 -0.053 0.000 1.055 133 S CB 0.104 63.236 63.200 -0.112 0.000 0.868 133 S HN 0.723 nan 8.310 nan 0.000 0.506 134 L N 2.560 123.823 121.223 0.067 0.000 2.395 134 L HA 0.087 4.457 4.340 0.051 0.000 0.218 134 L C 1.306 178.222 176.870 0.077 0.000 1.130 134 L CA 0.190 55.111 54.840 0.135 0.000 0.826 134 L CB -0.299 41.889 42.059 0.216 0.000 0.941 134 L HN 0.664 nan 8.230 nan 0.000 0.451 135 Q N 1.074 120.895 119.800 0.035 0.000 2.478 135 Q HA 0.033 4.404 4.340 0.051 0.000 0.323 135 Q C 1.146 177.137 176.000 -0.015 0.000 1.087 135 Q CA 1.150 56.954 55.803 0.002 0.000 1.056 135 Q CB 0.011 28.753 28.738 0.007 0.000 1.018 135 Q HN 0.383 nan 8.270 nan 0.000 0.387 136 G N 2.309 111.087 108.800 -0.037 0.000 2.184 136 G HA2 -0.283 3.707 3.960 0.051 0.000 0.264 136 G HA3 -0.283 3.707 3.960 0.051 0.000 0.264 136 G C 0.283 175.139 174.900 -0.074 0.000 0.975 136 G CA 0.216 45.290 45.100 -0.044 0.000 0.642 136 G HN 1.191 nan 8.290 nan 0.000 0.536 137 A N -0.042 122.730 122.820 -0.080 0.000 2.445 137 A HA 0.680 5.030 4.320 0.051 0.000 0.242 137 A C 0.698 178.138 177.584 -0.240 0.000 1.075 137 A CA 1.039 52.946 52.037 -0.218 0.000 0.777 137 A CB 0.521 19.397 19.000 -0.206 0.000 1.013 137 A HN 1.020 nan 8.150 nan 0.000 0.493 138 S N 0.302 115.741 115.700 -0.435 0.000 2.475 138 S HA 0.680 5.181 4.470 0.051 0.000 0.298 138 S C -1.150 173.093 174.600 -0.596 0.000 1.119 138 S CA -0.099 57.919 58.200 -0.304 0.000 1.085 138 S CB 0.429 63.512 63.200 -0.195 0.000 1.028 138 S HN 0.438 nan 8.310 nan 0.000 0.489 139 F N 1.988 122.015 119.950 0.128 0.000 2.500 139 F HA 0.563 5.122 4.527 0.053 0.000 0.349 139 F C 1.095 176.951 175.800 0.093 0.000 1.127 139 F CA -0.280 57.786 58.000 0.110 0.000 0.998 139 F CB 0.959 40.052 39.000 0.154 0.000 1.237 139 F HN 0.885 nan 8.300 nan 0.000 0.439 140 G N 4.295 113.153 108.800 0.097 0.000 2.622 140 G HA2 -0.304 3.687 3.960 0.051 0.000 0.307 140 G HA3 -0.304 3.687 3.960 0.051 0.000 0.307 140 G C -1.567 173.291 174.900 -0.071 0.000 1.226 140 G CA 0.148 45.242 45.100 -0.010 0.000 0.997 140 G HN 0.480 nan 8.290 nan 0.000 0.551 141 P HA 0.169 nan 4.420 nan 0.000 0.249 141 P C -0.154 177.007 177.300 -0.232 0.000 1.229 141 P CA 0.598 63.541 63.100 -0.262 0.000 0.788 141 P CB 0.058 31.524 31.700 -0.389 0.000 1.072 142 Y N 1.189 121.518 120.300 0.049 0.000 2.316 142 Y HA 0.322 4.903 4.550 0.052 0.000 0.331 142 Y C 1.394 177.417 175.900 0.204 0.000 1.083 142 Y CA -0.662 57.523 58.100 0.141 0.000 1.206 142 Y CB 0.697 39.285 38.460 0.214 0.000 1.195 142 Y HN -0.187 nan 8.280 nan 0.000 0.497 143 R N 4.762 125.483 120.500 0.369 0.000 2.294 143 R HA 0.501 4.871 4.340 0.051 0.000 0.319 143 R C -1.063 175.330 176.300 0.156 0.000 0.984 143 R CA -0.600 55.642 56.100 0.236 0.000 0.861 143 R CB 0.668 31.088 30.300 0.201 0.000 1.104 143 R HN 0.913 nan 8.270 nan 0.000 0.451 144 I N 3.655 124.243 120.570 0.030 0.000 2.428 144 I HA 0.171 4.371 4.170 0.051 0.000 0.289 144 I C -0.862 175.046 176.117 -0.348 0.000 1.019 144 I CA -0.411 60.688 61.300 -0.336 0.000 1.351 144 I CB 0.914 38.730 38.000 -0.307 0.000 1.412 144 I HN 0.717 nan 8.210 nan 0.000 0.513 145 N N 5.282 123.602 118.700 -0.633 0.000 2.372 145 N HA 0.376 5.147 4.740 0.051 0.000 0.285 145 N C -1.193 174.098 175.510 -0.364 0.000 1.008 145 N CA -0.417 52.296 53.050 -0.562 0.000 0.880 145 N CB 1.860 39.739 38.487 -1.015 0.000 1.239 145 N HN 0.314 nan 8.380 nan 0.000 0.484 146 V N 2.074 121.936 119.914 -0.087 0.000 2.607 146 V HA 0.561 4.711 4.120 0.051 0.000 0.289 146 V C 1.271 177.453 176.094 0.148 0.000 1.053 146 V CA -0.120 62.255 62.300 0.125 0.000 0.996 146 V CB 1.266 33.188 31.823 0.165 0.000 0.995 146 V HN 0.791 nan 8.190 nan 0.000 0.476 147 G N 2.470 111.362 108.800 0.153 0.000 2.516 147 G HA2 0.315 4.306 3.960 0.051 0.000 0.276 147 G HA3 0.315 4.306 3.960 0.051 0.000 0.276 147 G C 0.805 175.796 174.900 0.151 0.000 1.390 147 G CA 0.487 45.648 45.100 0.103 0.000 1.050 147 G HN 0.821 nan 8.290 nan 0.000 0.519 148 T N -3.121 111.503 114.554 0.116 0.000 3.085 148 T HA 0.437 4.818 4.350 0.051 0.000 0.264 148 T C 0.548 175.364 174.700 0.193 0.000 1.019 148 T CA 0.523 62.745 62.100 0.203 0.000 0.910 148 T CB -0.230 68.722 68.868 0.139 0.000 1.059 148 T HN 1.005 nan 8.240 nan 0.000 0.542 149 S N 0.278 115.974 115.700 -0.005 0.000 2.596 149 S HA 0.454 4.955 4.470 0.051 0.000 0.270 149 S C -1.282 173.059 174.600 -0.432 0.000 1.155 149 S CA -1.147 57.025 58.200 -0.046 0.000 0.827 149 S CB 0.732 63.951 63.200 0.032 0.000 1.130 149 S HN 0.120 nan 8.310 nan 0.000 0.467 150 N N 1.012 119.542 118.700 -0.283 0.000 2.411 150 N HA 0.082 4.853 4.740 0.051 0.000 0.261 150 N C -0.380 175.059 175.510 -0.119 0.000 1.248 150 N CA 0.960 53.819 53.050 -0.318 0.000 0.885 150 N CB -0.492 38.002 38.487 0.012 0.000 1.062 150 N HN 0.808 nan 8.380 nan 0.000 0.471 151 Y N -2.108 118.055 120.300 -0.227 0.000 4.881 151 Y HA -0.284 4.300 4.550 0.057 0.000 0.241 151 Y C 0.439 176.202 175.900 -0.228 0.000 0.985 151 Y CA 0.396 58.367 58.100 -0.214 0.000 1.976 151 Y CB -1.792 36.547 38.460 -0.202 0.000 1.528 151 Y HN 0.514 nan 8.280 nan 0.000 0.581 152 D N 2.165 122.469 120.400 -0.159 0.000 2.520 152 D HA 0.058 4.728 4.640 0.051 0.000 0.243 152 D C 0.694 176.911 176.300 -0.138 0.000 1.160 152 D CA 1.043 54.979 54.000 -0.106 0.000 0.877 152 D CB 0.286 41.028 40.800 -0.096 0.000 1.150 152 D HN 0.521 nan 8.370 nan 0.000 0.494 153 N N 1.716 120.410 118.700 -0.010 0.000 2.197 153 N HA 0.030 4.801 4.740 0.051 0.000 0.228 153 N C -0.466 175.156 175.510 0.186 0.000 1.212 153 N CA -0.567 52.532 53.050 0.082 0.000 0.883 153 N CB 0.267 38.811 38.487 0.095 0.000 1.107 153 N HN 0.195 nan 8.380 nan 0.000 0.519 154 D N 0.466 120.953 120.400 0.145 0.000 2.434 154 D HA -0.053 4.618 4.640 0.051 0.000 0.252 154 D C 0.456 176.872 176.300 0.194 0.000 1.185 154 D CA -0.073 54.011 54.000 0.141 0.000 0.886 154 D CB 1.184 42.046 40.800 0.103 0.000 1.148 154 D HN 0.265 nan 8.370 nan 0.000 0.483 155 c N 5.143 123.849 118.600 0.177 0.000 2.472 155 c HA 0.012 4.612 4.570 0.051 0.000 0.278 155 c C 2.399 176.602 174.090 0.189 0.000 1.447 155 c CA 0.141 56.589 56.329 0.197 0.000 1.773 155 c CB -1.185 41.407 42.510 0.136 0.000 1.793 155 c HN 0.706 nan 8.230 nan 0.000 0.544 156 R N 0.089 120.676 120.500 0.146 0.000 2.189 156 R HA -0.006 4.364 4.340 0.051 0.000 0.218 156 R C 2.072 178.504 176.300 0.220 0.000 1.074 156 R CA 1.275 57.452 56.100 0.129 0.000 0.991 156 R CB -0.142 30.207 30.300 0.082 0.000 0.883 156 R HN 0.558 nan 8.270 nan 0.000 0.457 157 R N -1.673 118.972 120.500 0.242 0.000 2.243 157 R HA 0.062 4.432 4.340 0.051 0.000 0.193 157 R C -0.228 176.186 176.300 0.189 0.000 0.933 157 R CA -0.000 56.230 56.100 0.216 0.000 1.105 157 R CB 0.172 30.562 30.300 0.151 0.000 1.169 157 R HN 0.047 nan 8.270 nan 0.000 0.599 158 Y N 2.333 122.682 120.300 0.081 0.000 2.331 158 Y HA 0.329 4.910 4.550 0.052 0.000 0.338 158 Y C -1.165 174.779 175.900 0.074 0.000 0.976 158 Y CA -1.329 56.743 58.100 -0.048 0.000 1.137 158 Y CB 0.607 39.035 38.460 -0.053 0.000 1.172 158 Y HN 0.068 nan 8.280 nan 0.000 0.478 159 Y N 3.011 122.892 120.300 -0.697 0.000 2.741 159 Y HA 0.602 5.183 4.550 0.050 0.000 0.339 159 Y C -2.478 173.097 175.900 -0.541 0.000 1.226 159 Y CA -2.604 55.198 58.100 -0.496 0.000 1.072 159 Y CB 0.587 38.988 38.460 -0.098 0.000 1.331 159 Y HN 0.362 nan 8.280 nan 0.000 0.453 160 F N 2.175 122.140 119.950 0.025 0.000 2.427 160 F HA 0.454 5.011 4.527 0.050 0.000 0.346 160 F C -0.733 175.364 175.800 0.495 0.000 1.120 160 F CA -0.823 57.241 58.000 0.106 0.000 1.033 160 F CB 1.322 40.224 39.000 -0.165 0.000 1.126 160 F HN 0.580 nan 8.300 nan 0.000 0.462 161 Y N 4.178 124.801 120.300 0.538 0.000 2.335 161 Y HA 0.333 4.913 4.550 0.050 0.000 0.339 161 Y C -0.264 175.880 175.900 0.407 0.000 0.987 161 Y CA -1.031 57.354 58.100 0.474 0.000 1.140 161 Y CB 0.631 39.317 38.460 0.377 0.000 1.173 161 Y HN 0.519 nan 8.280 nan 0.000 0.486 162 N N 5.513 124.047 118.700 -0.277 0.000 2.439 162 N HA 0.058 4.828 4.740 0.051 0.000 0.243 162 N C 0.182 175.278 175.510 -0.690 0.000 1.088 162 N CA 0.238 53.056 53.050 -0.386 0.000 0.940 162 N CB 0.879 39.293 38.487 -0.122 0.000 1.180 162 N HN 0.896 nan 8.380 nan 0.000 0.505 163 Q N 1.177 120.737 119.800 -0.399 0.000 2.291 163 Q HA -0.001 4.370 4.340 0.051 0.000 0.205 163 Q C 1.055 176.980 176.000 -0.125 0.000 0.970 163 Q CA 0.933 56.645 55.803 -0.152 0.000 0.876 163 Q CB 0.234 28.999 28.738 0.046 0.000 0.935 163 Q HN 0.511 nan 8.270 nan 0.000 0.455 164 S N -0.146 115.446 115.700 -0.181 0.000 2.496 164 S HA 0.094 4.594 4.470 0.051 0.000 0.224 164 S C 1.498 176.036 174.600 -0.103 0.000 0.996 164 S CA 0.732 58.856 58.200 -0.126 0.000 0.927 164 S CB 0.308 63.422 63.200 -0.144 0.000 0.774 164 S HN 0.466 nan 8.310 nan 0.000 0.524 165 A N -0.364 122.376 122.820 -0.133 0.000 2.340 165 A HA 0.595 4.946 4.320 0.051 0.000 0.213 165 A C 1.387 178.932 177.584 -0.065 0.000 1.299 165 A CA 0.540 52.531 52.037 -0.076 0.000 0.994 165 A CB -0.157 18.823 19.000 -0.034 0.000 1.132 165 A HN 0.761 nan 8.150 nan 0.000 0.519 166 G N 0.542 109.259 108.800 -0.138 0.000 2.160 166 G HA2 -0.193 3.798 3.960 0.051 0.000 0.251 166 G HA3 -0.193 3.798 3.960 0.051 0.000 0.251 166 G C 0.365 175.279 174.900 0.024 0.000 1.008 166 G CA 0.999 46.098 45.100 -0.003 0.000 0.724 166 G HN 1.541 nan 8.290 nan 0.000 0.514 167 T N -2.240 112.246 114.554 -0.114 0.000 2.918 167 T HA 0.728 5.109 4.350 0.051 0.000 0.286 167 T C -0.167 174.543 174.700 0.016 0.000 1.026 167 T CA -0.071 62.001 62.100 -0.047 0.000 1.031 167 T CB 2.558 71.370 68.868 -0.094 0.000 1.046 167 T HN 0.246 nan 8.240 nan 0.000 0.479 168 T N 2.258 116.793 114.554 -0.033 0.000 2.823 168 T HA 0.432 4.812 4.350 0.051 0.000 0.279 168 T C -0.803 173.837 174.700 -0.101 0.000 0.998 168 T CA -0.622 61.523 62.100 0.075 0.000 0.994 168 T CB 0.421 69.235 68.868 -0.091 0.000 0.960 168 T HN 0.643 nan 8.240 nan 0.000 0.448 169 H N 1.288 120.473 119.070 0.193 0.000 2.589 169 H HA 0.386 4.972 4.556 0.050 0.000 0.335 169 H C -0.494 174.936 175.328 0.170 0.000 1.019 169 H CA -0.659 55.477 56.048 0.147 0.000 1.213 169 H CB 1.087 30.903 29.762 0.090 0.000 1.472 169 H HN 0.578 nan 8.280 nan 0.000 0.508 170 c N 1.613 120.332 118.600 0.198 0.000 2.325 170 c HA 0.637 5.237 4.570 0.051 0.000 0.370 170 c C 1.187 175.389 174.090 0.188 0.000 1.217 170 c CA -0.765 55.674 56.329 0.183 0.000 2.254 170 c CB 0.907 43.503 42.510 0.143 0.000 2.282 170 c HN 0.919 nan 8.230 nan 0.000 0.564 171 A N -0.059 122.896 122.820 0.224 0.000 2.466 171 A HA 0.490 4.840 4.320 0.051 0.000 0.238 171 A C 0.121 177.766 177.584 0.101 0.000 1.074 171 A CA 0.055 52.163 52.037 0.118 0.000 0.774 171 A CB -0.679 18.366 19.000 0.074 0.000 1.015 171 A HN 1.148 nan 8.150 nan 0.000 0.498 172 F N -1.281 118.716 119.950 0.078 0.000 3.093 172 F HA -0.218 4.339 4.527 0.051 0.000 0.287 172 F C 0.736 176.551 175.800 0.025 0.000 0.882 172 F CA 1.418 59.414 58.000 -0.006 0.000 1.063 172 F CB -1.304 37.621 39.000 -0.127 0.000 1.097 172 F HN 0.666 nan 8.300 nan 0.000 0.604 173 R N -0.822 119.773 120.500 0.158 0.000 2.673 173 R HA 0.480 4.850 4.340 0.051 0.000 0.281 173 R C -2.714 173.639 176.300 0.088 0.000 0.991 173 R CA -2.057 54.111 56.100 0.114 0.000 0.896 173 R CB 1.417 31.781 30.300 0.108 0.000 1.201 173 R HN -0.322 nan 8.270 nan 0.000 0.457 174 P HA -0.062 nan 4.420 nan 0.000 0.264 174 P C -1.174 176.194 177.300 0.113 0.000 1.183 174 P CA -0.050 63.099 63.100 0.081 0.000 0.763 174 P CB 0.476 32.237 31.700 0.103 0.000 0.807 175 L N 5.680 126.957 121.223 0.091 0.000 2.316 175 L HA 0.405 4.776 4.340 0.051 0.000 0.280 175 L C -1.040 175.982 176.870 0.254 0.000 1.006 175 L CA -1.029 53.844 54.840 0.055 0.000 0.836 175 L CB 0.464 42.398 42.059 -0.208 0.000 1.221 175 L HN 0.236 nan 8.230 nan 0.000 0.418 176 Y N 4.519 124.916 120.300 0.162 0.000 2.425 176 Y HA 0.244 4.825 4.550 0.051 0.000 0.331 176 Y C 0.182 176.226 175.900 0.241 0.000 1.157 176 Y CA 0.188 58.421 58.100 0.221 0.000 1.372 176 Y CB 0.595 39.150 38.460 0.157 0.000 1.253 176 Y HN 0.765 nan 8.280 nan 0.000 0.536 177 N N 7.877 126.277 118.700 -0.501 0.000 2.546 177 N HA 0.311 5.081 4.740 0.051 0.000 0.238 177 N C -2.413 172.741 175.510 -0.593 0.000 0.984 177 N CA -2.575 50.205 53.050 -0.450 0.000 0.935 177 N CB 1.242 39.398 38.487 -0.551 0.000 1.122 177 N HN 0.368 nan 8.380 nan 0.000 0.510 178 P HA 0.216 nan 4.420 nan 0.000 0.255 178 P C 0.563 177.817 177.300 -0.076 0.000 1.248 178 P CA 0.293 63.362 63.100 -0.052 0.000 0.807 178 P CB 0.030 31.786 31.700 0.093 0.000 1.150 179 G N 0.564 109.288 108.800 -0.126 0.000 2.527 179 G HA2 -0.223 3.768 3.960 0.051 0.000 0.227 179 G HA3 -0.223 3.768 3.960 0.051 0.000 0.227 179 G C -0.769 174.094 174.900 -0.061 0.000 1.291 179 G CA -0.583 44.461 45.100 -0.094 0.000 0.904 179 G HN 0.230 nan 8.290 nan 0.000 0.577 180 L N 0.966 122.164 121.223 -0.042 0.000 2.436 180 L HA 0.561 4.932 4.340 0.051 0.000 0.265 180 L C 1.291 178.136 176.870 -0.042 0.000 1.168 180 L CA -0.144 54.676 54.840 -0.034 0.000 0.815 180 L CB 0.898 42.944 42.059 -0.022 0.000 1.109 180 L HN 1.115 nan 8.230 nan 0.000 0.462 181 A N 3.123 125.913 122.820 -0.050 0.000 2.304 181 A HA 0.609 4.960 4.320 0.051 0.000 0.301 181 A C -0.088 177.470 177.584 -0.044 0.000 1.132 181 A CA -0.594 51.411 52.037 -0.054 0.000 0.819 181 A CB 0.546 19.506 19.000 -0.066 0.000 1.094 181 A HN 0.632 nan 8.150 nan 0.000 0.492 182 L N 0.000 121.200 121.223 -0.038 0.000 2.949 182 L HA 0.000 4.370 4.340 0.051 0.000 0.249 182 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 182 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502