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 1pvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTTPNSEGWH DGYYYSWWSD GGGDSTYTNN SGGTYEITWG NGGNLVGGKG DATA SEQUENCE WNPGLNARAI HFTGVYQPNG TSYLSVYGWT RNPLVEYYIV ENFGSSNPSS DATA SEQUENCE GSTDLGTVSc DGSTYTLGQS TRYNAPSIDG TQTFNQYWSV RQDKRSSGTV DATA SEQUENCE QTGcHFDAWA SAGLNVTGDH YYQIVATEGY FSSGYARITV ADVG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 T N 2.131 116.718 114.554 0.055 0.000 2.657 2 T HA 0.027 4.379 4.350 0.003 0.000 0.245 2 T C 1.091 175.865 174.700 0.123 0.000 1.021 2 T CA 1.106 63.264 62.100 0.097 0.000 1.155 2 T CB 0.267 69.181 68.868 0.076 0.000 1.022 2 T HN 0.390 nan 8.240 nan 0.000 0.477 3 T N 7.260 121.918 114.554 0.172 0.000 2.888 3 T HA 0.236 4.588 4.350 0.003 0.000 0.301 3 T C -1.795 173.117 174.700 0.353 0.000 1.001 3 T CA -1.037 61.177 62.100 0.189 0.000 1.147 3 T CB 0.302 69.194 68.868 0.039 0.000 0.931 3 T HN 0.399 nan 8.240 nan 0.000 0.541 4 P HA 0.107 nan 4.420 nan 0.000 0.269 4 P C 0.007 177.442 177.300 0.224 0.000 1.215 4 P CA -0.555 62.642 63.100 0.162 0.000 0.780 4 P CB 0.418 32.176 31.700 0.097 0.000 0.898 5 N N 0.413 119.130 118.700 0.028 0.000 2.353 5 N HA 0.166 4.908 4.740 0.003 0.000 0.248 5 N C 0.180 175.734 175.510 0.073 0.000 1.240 5 N CA 0.712 53.721 53.050 -0.068 0.000 0.862 5 N CB -0.141 38.280 38.487 -0.111 0.000 1.086 5 N HN 0.351 nan 8.380 nan 0.000 0.453 6 S N -0.024 115.725 115.700 0.081 0.000 2.547 6 S HA 0.458 4.930 4.470 0.003 0.000 0.270 6 S C -1.701 172.787 174.600 -0.187 0.000 1.150 6 S CA -0.852 57.382 58.200 0.057 0.000 0.850 6 S CB 1.322 64.687 63.200 0.275 0.000 1.118 6 S HN 0.623 nan 8.310 nan 0.000 0.461 7 E N 1.668 121.624 120.200 -0.406 0.000 2.392 7 E HA 0.629 4.981 4.350 0.003 0.000 0.279 7 E C -0.295 175.717 176.600 -0.980 0.000 0.964 7 E CA -0.230 55.642 56.400 -0.880 0.000 0.777 7 E CB 1.587 30.984 29.700 -0.505 0.000 1.249 7 E HN 1.160 nan 8.360 nan 0.000 0.449 8 G N 1.666 109.517 108.800 -1.582 0.000 2.347 8 G HA2 0.052 4.014 3.960 0.003 0.000 0.224 8 G HA3 0.052 4.014 3.960 0.003 0.000 0.224 8 G C -2.050 172.194 174.900 -1.093 0.000 1.318 8 G CA -0.607 43.854 45.100 -1.065 0.000 1.016 8 G HN 0.409 nan 8.290 nan 0.000 0.469 9 W N 0.881 122.137 121.300 -0.074 0.000 2.551 9 W HA 0.772 5.434 4.660 0.004 0.000 0.330 9 W C -0.023 176.679 176.519 0.306 0.000 1.063 9 W CA -0.441 56.980 57.345 0.125 0.000 1.222 9 W CB 1.540 31.069 29.460 0.114 0.000 1.349 9 W HN 0.618 nan 8.180 nan 0.000 0.536 10 H N 3.205 122.542 119.070 0.445 0.000 3.096 10 H HA 0.112 4.670 4.556 0.003 0.000 0.335 10 H C -0.543 174.944 175.328 0.265 0.000 0.990 10 H CA -0.438 55.762 56.048 0.254 0.000 1.393 10 H CB 1.377 31.154 29.762 0.025 0.000 1.742 10 H HN 0.580 nan 8.280 nan 0.000 0.501 11 D N 3.829 124.064 120.400 -0.275 0.000 2.751 11 D HA -0.173 4.469 4.640 0.003 0.000 0.233 11 D C 1.244 177.636 176.300 0.154 0.000 1.149 11 D CA 2.112 56.065 54.000 -0.078 0.000 0.682 11 D CB -1.264 39.488 40.800 -0.080 0.000 1.068 11 D HN 1.094 nan 8.370 nan 0.000 0.429 12 G N -2.037 106.841 108.800 0.130 0.000 2.179 12 G HA2 -0.358 3.604 3.960 0.003 0.000 0.260 12 G HA3 -0.358 3.604 3.960 0.003 0.000 0.260 12 G C 0.060 174.975 174.900 0.025 0.000 0.977 12 G CA 0.424 45.544 45.100 0.033 0.000 0.641 12 G HN 0.476 nan 8.290 nan 0.000 0.533 13 Y N -1.101 119.378 120.300 0.298 0.000 2.468 13 Y HA 0.660 5.212 4.550 0.003 0.000 0.342 13 Y C 0.337 176.398 175.900 0.267 0.000 1.021 13 Y CA -1.402 56.817 58.100 0.199 0.000 1.079 13 Y CB 1.156 39.625 38.460 0.016 0.000 1.226 13 Y HN 0.171 nan 8.280 nan 0.000 0.460 14 Y N 3.215 123.498 120.300 -0.028 0.000 2.301 14 Y HA 0.369 4.921 4.550 0.003 0.000 0.328 14 Y C -0.796 174.997 175.900 -0.180 0.000 1.242 14 Y CA -0.690 57.136 58.100 -0.456 0.000 1.323 14 Y CB 0.502 38.510 38.460 -0.755 0.000 1.266 14 Y HN 0.522 nan 8.280 nan 0.000 0.527 15 Y N 0.500 120.327 120.300 -0.789 0.000 2.588 15 Y HA 0.680 5.232 4.550 0.004 0.000 0.343 15 Y C -1.415 174.076 175.900 -0.682 0.000 1.065 15 Y CA -1.435 56.362 58.100 -0.505 0.000 1.038 15 Y CB 1.379 39.686 38.460 -0.255 0.000 1.297 15 Y HN 0.486 nan 8.280 nan 0.000 0.467 16 S N 3.303 118.699 115.700 -0.505 0.000 2.547 16 S HA 0.572 5.044 4.470 0.003 0.000 0.281 16 S C -2.175 172.259 174.600 -0.277 0.000 1.118 16 S CA -0.458 57.418 58.200 -0.541 0.000 0.947 16 S CB 0.988 63.771 63.200 -0.695 0.000 1.053 16 S HN 1.004 nan 8.310 nan 0.000 0.482 17 W N 6.821 127.857 121.300 -0.440 0.000 2.900 17 W HA 0.593 5.256 4.660 0.006 0.000 0.336 17 W C -2.681 173.747 176.519 -0.152 0.000 1.064 17 W CA -1.032 56.020 57.345 -0.489 0.000 1.237 17 W CB 1.341 30.248 29.460 -0.921 0.000 1.391 17 W HN 0.800 nan 8.180 nan 0.000 0.468 18 W N 6.314 126.923 121.300 -1.153 0.000 3.138 18 W HA 0.571 5.231 4.660 0.000 0.000 0.331 18 W C -1.391 174.402 176.519 -1.212 0.000 1.166 18 W CA -0.434 56.294 57.345 -1.028 0.000 1.212 18 W CB 1.753 30.916 29.460 -0.495 0.000 1.399 18 W HN 0.444 nan 8.180 nan 0.000 0.514 19 S N 2.155 116.726 115.700 -1.883 0.000 2.651 19 S HA 0.337 4.809 4.470 0.003 0.000 0.279 19 S C -0.208 173.275 174.600 -1.861 0.000 1.148 19 S CA -0.220 56.965 58.200 -1.691 0.000 0.837 19 S CB 1.819 64.445 63.200 -0.958 0.000 1.138 19 S HN 0.591 nan 8.310 nan 0.000 0.478 20 D N -0.563 119.073 120.400 -1.273 0.000 2.340 20 D HA 0.245 4.887 4.640 0.003 0.000 0.220 20 D C 1.449 177.502 176.300 -0.412 0.000 1.039 20 D CA 0.716 54.283 54.000 -0.721 0.000 0.866 20 D CB -0.545 40.041 40.800 -0.357 0.000 0.913 20 D HN 1.461 nan 8.370 nan 0.000 0.523 21 G N -0.477 108.081 108.800 -0.403 0.000 2.179 21 G HA2 -0.270 3.692 3.960 0.003 0.000 0.260 21 G HA3 -0.270 3.692 3.960 0.003 0.000 0.260 21 G C 1.198 176.011 174.900 -0.144 0.000 0.977 21 G CA 0.344 45.310 45.100 -0.224 0.000 0.641 21 G HN 0.684 nan 8.290 nan 0.000 0.533 22 G N 0.199 108.901 108.800 -0.164 0.000 2.551 22 G HA2 0.464 4.426 3.960 0.003 0.000 0.216 22 G HA3 0.464 4.426 3.960 0.003 0.000 0.216 22 G C 0.899 175.748 174.900 -0.085 0.000 1.137 22 G CA 1.150 46.189 45.100 -0.102 0.000 0.798 22 G HN 1.381 nan 8.290 nan 0.000 0.536 23 G N -0.264 108.471 108.800 -0.109 0.000 2.400 23 G HA2 0.438 4.400 3.960 0.003 0.000 0.333 23 G HA3 0.438 4.400 3.960 0.003 0.000 0.333 23 G C -1.420 173.492 174.900 0.019 0.000 1.143 23 G CA -0.447 44.631 45.100 -0.037 0.000 0.914 23 G HN 0.102 nan 8.290 nan 0.000 0.480 24 D N -0.419 120.011 120.400 0.051 0.000 2.390 24 D HA 0.446 5.088 4.640 0.003 0.000 0.249 24 D C 0.280 176.658 176.300 0.130 0.000 1.144 24 D CA 0.297 54.338 54.000 0.069 0.000 0.880 24 D CB 0.694 41.525 40.800 0.051 0.000 1.182 24 D HN 0.547 nan 8.370 nan 0.000 0.451 25 S N 1.253 117.041 115.700 0.146 0.000 2.586 25 S HA 0.489 4.961 4.470 0.003 0.000 0.277 25 S C -1.105 173.562 174.600 0.112 0.000 1.131 25 S CA -1.121 57.196 58.200 0.194 0.000 0.848 25 S CB 1.446 64.848 63.200 0.336 0.000 1.091 25 S HN 0.333 nan 8.310 nan 0.000 0.453 26 T N 2.650 117.221 114.554 0.028 0.000 2.812 26 T HA 0.530 4.882 4.350 0.003 0.000 0.282 26 T C -1.646 172.888 174.700 -0.277 0.000 0.990 26 T CA -0.328 61.712 62.100 -0.098 0.000 0.960 26 T CB 0.780 69.617 68.868 -0.051 0.000 0.948 26 T HN 0.647 nan 8.240 nan 0.000 0.438 27 Y N 2.640 122.530 120.300 -0.683 0.000 2.335 27 Y HA 0.577 5.129 4.550 0.004 0.000 0.338 27 Y C -0.484 175.104 175.900 -0.520 0.000 0.977 27 Y CA -0.425 57.163 58.100 -0.855 0.000 1.114 27 Y CB 1.217 38.536 38.460 -1.901 0.000 1.182 27 Y HN 0.564 nan 8.280 nan 0.000 0.463 28 T N 5.764 119.753 114.554 -0.942 0.000 2.848 28 T HA 0.310 4.662 4.350 0.003 0.000 0.285 28 T C -1.003 173.187 174.700 -0.850 0.000 0.995 28 T CA -0.944 60.750 62.100 -0.676 0.000 0.970 28 T CB 0.743 69.383 68.868 -0.380 0.000 0.976 28 T HN 0.644 nan 8.240 nan 0.000 0.441 29 N N 2.666 120.924 118.700 -0.737 0.000 2.422 29 N HA 0.296 5.038 4.740 0.003 0.000 0.264 29 N C -0.096 175.096 175.510 -0.530 0.000 1.063 29 N CA -0.300 52.297 53.050 -0.754 0.000 0.959 29 N CB 0.797 38.530 38.487 -1.257 0.000 1.087 29 N HN 0.532 nan 8.380 nan 0.000 0.483 30 N N -0.347 118.175 118.700 -0.296 0.000 2.604 30 N HA 0.317 5.059 4.740 0.003 0.000 0.297 30 N C -0.593 174.952 175.510 0.058 0.000 1.266 30 N CA -0.818 52.165 53.050 -0.112 0.000 0.961 30 N CB 0.782 39.200 38.487 -0.114 0.000 1.166 30 N HN 0.304 nan 8.380 nan 0.000 0.601 31 S N -0.026 115.713 115.700 0.065 0.000 2.549 31 S HA 0.292 4.764 4.470 0.003 0.000 0.286 31 S C 0.997 175.643 174.600 0.077 0.000 1.314 31 S CA 0.386 58.645 58.200 0.099 0.000 1.062 31 S CB 0.276 63.509 63.200 0.054 0.000 0.865 31 S HN 0.854 nan 8.310 nan 0.000 0.498 32 G N 3.360 112.229 108.800 0.115 0.000 2.596 32 G HA2 -0.286 3.676 3.960 0.003 0.000 0.304 32 G HA3 -0.286 3.676 3.960 0.003 0.000 0.304 32 G C 0.844 175.686 174.900 -0.097 0.000 1.189 32 G CA 0.124 45.306 45.100 0.138 0.000 0.986 32 G HN 1.303 nan 8.290 nan 0.000 0.548 33 G N 0.235 108.837 108.800 -0.330 0.000 3.181 33 G HA2 0.444 4.406 3.960 0.003 0.000 0.219 33 G HA3 0.444 4.406 3.960 0.003 0.000 0.219 33 G C 0.545 175.242 174.900 -0.338 0.000 1.182 33 G CA 1.438 46.037 45.100 -0.835 0.000 0.791 33 G HN 0.908 nan 8.290 nan 0.000 0.537 34 T N 0.605 115.057 114.554 -0.170 0.000 2.867 34 T HA 0.561 4.913 4.350 0.003 0.000 0.282 34 T C -0.833 173.806 174.700 -0.101 0.000 1.000 34 T CA -0.198 61.821 62.100 -0.134 0.000 1.042 34 T CB 1.211 70.011 68.868 -0.112 0.000 0.973 34 T HN 0.341 nan 8.240 nan 0.000 0.465 35 Y N -0.511 119.658 120.300 -0.218 0.000 2.588 35 Y HA 0.804 5.357 4.550 0.004 0.000 0.343 35 Y C -0.748 174.955 175.900 -0.328 0.000 1.065 35 Y CA -1.430 56.460 58.100 -0.350 0.000 1.038 35 Y CB 1.564 39.813 38.460 -0.351 0.000 1.297 35 Y HN 0.626 nan 8.280 nan 0.000 0.467 36 E N 2.509 122.511 120.200 -0.331 0.000 2.314 36 E HA 0.702 5.054 4.350 0.003 0.000 0.272 36 E C -1.927 174.519 176.600 -0.256 0.000 0.884 36 E CA -0.890 55.321 56.400 -0.315 0.000 0.753 36 E CB 2.104 31.664 29.700 -0.233 0.000 1.213 36 E HN 0.787 nan 8.360 nan 0.000 0.432 37 I N 2.627 123.117 120.570 -0.134 0.000 2.499 37 I HA 0.316 4.488 4.170 0.003 0.000 0.288 37 I C -0.806 175.437 176.117 0.211 0.000 1.048 37 I CA -0.759 60.568 61.300 0.045 0.000 1.062 37 I CB 2.401 40.531 38.000 0.217 0.000 1.238 37 I HN 0.395 nan 8.210 nan 0.000 0.426 38 T N 5.020 119.722 114.554 0.247 0.000 2.809 38 T HA 0.547 4.899 4.350 0.003 0.000 0.284 38 T C -1.190 173.722 174.700 0.353 0.000 0.992 38 T CA -0.500 61.780 62.100 0.301 0.000 0.957 38 T CB 0.759 69.749 68.868 0.204 0.000 0.942 38 T HN 0.634 nan 8.240 nan 0.000 0.439 39 W N 1.645 122.991 121.300 0.077 0.000 3.033 39 W HA 0.839 5.502 4.660 0.004 0.000 0.336 39 W C -0.243 176.300 176.519 0.039 0.000 1.173 39 W CA -1.344 56.038 57.345 0.061 0.000 1.185 39 W CB 0.701 30.212 29.460 0.085 0.000 1.425 39 W HN 0.807 nan 8.180 nan 0.000 0.536 40 G N 1.209 110.129 108.800 0.200 0.000 2.642 40 G HA2 0.311 4.273 3.960 0.003 0.000 0.291 40 G HA3 0.311 4.273 3.960 0.003 0.000 0.291 40 G C -1.058 173.931 174.900 0.149 0.000 1.345 40 G CA -0.964 44.182 45.100 0.076 0.000 1.043 40 G HN 0.653 nan 8.290 nan 0.000 0.528 41 N N -1.247 117.501 118.700 0.080 0.000 2.424 41 N HA 0.460 5.202 4.740 0.003 0.000 0.257 41 N C 1.052 176.589 175.510 0.045 0.000 1.250 41 N CA 1.005 54.108 53.050 0.087 0.000 0.946 41 N CB 1.178 39.710 38.487 0.074 0.000 1.175 41 N HN 1.180 nan 8.380 nan 0.000 0.477 42 G N -1.352 107.456 108.800 0.014 0.000 2.296 42 G HA2 0.063 4.025 3.960 0.003 0.000 0.188 42 G HA3 0.063 4.025 3.960 0.003 0.000 0.188 42 G C 0.200 174.922 174.900 -0.296 0.000 1.000 42 G CA 0.206 45.301 45.100 -0.009 0.000 0.672 42 G HN 1.012 nan 8.290 nan 0.000 0.483 43 G N -0.685 107.685 108.800 -0.716 0.000 2.554 43 G HA2 0.543 4.505 3.960 0.003 0.000 0.306 43 G HA3 0.543 4.505 3.960 0.003 0.000 0.306 43 G C -1.735 172.509 174.900 -1.094 0.000 1.320 43 G CA 0.065 44.530 45.100 -1.059 0.000 0.800 43 G HN 0.609 nan 8.290 nan 0.000 0.481 44 N N -0.742 117.538 118.700 -0.700 0.000 2.372 44 N HA 0.685 5.427 4.740 0.003 0.000 0.291 44 N C -0.932 174.404 175.510 -0.289 0.000 1.024 44 N CA -0.604 52.272 53.050 -0.289 0.000 0.873 44 N CB 1.567 40.120 38.487 0.111 0.000 1.206 44 N HN 0.646 nan 8.380 nan 0.000 0.486 45 L N 0.937 122.036 121.223 -0.206 0.000 2.518 45 L HA 0.793 5.135 4.340 0.003 0.000 0.257 45 L C -1.542 175.218 176.870 -0.182 0.000 0.980 45 L CA -0.998 53.652 54.840 -0.317 0.000 0.837 45 L CB 1.597 43.442 42.059 -0.357 0.000 1.410 45 L HN 0.205 nan 8.230 nan 0.000 0.410 46 V N 0.293 120.127 119.914 -0.133 0.000 2.817 46 V HA 1.013 5.135 4.120 0.003 0.000 0.303 46 V C -0.611 175.480 176.094 -0.004 0.000 1.151 46 V CA 0.747 62.988 62.300 -0.098 0.000 0.929 46 V CB 1.831 33.576 31.823 -0.130 0.000 1.030 46 V HN 1.350 nan 8.190 nan 0.000 0.427 47 G N 2.902 111.738 108.800 0.060 0.000 2.720 47 G HA2 0.908 4.870 3.960 0.003 0.000 0.295 47 G HA3 0.908 4.870 3.960 0.003 0.000 0.295 47 G C -0.470 174.300 174.900 -0.216 0.000 1.437 47 G CA -0.035 45.096 45.100 0.051 0.000 0.886 47 G HN 1.747 nan 8.290 nan 0.000 0.509 48 G N -0.513 108.044 108.800 -0.405 0.000 2.349 48 G HA2 0.559 4.521 3.960 0.003 0.000 0.294 48 G HA3 0.559 4.521 3.960 0.003 0.000 0.294 48 G C -1.705 172.921 174.900 -0.457 0.000 1.380 48 G CA -0.831 43.725 45.100 -0.906 0.000 0.811 48 G HN 0.597 nan 8.290 nan 0.000 0.519 49 K N -0.861 119.345 120.400 -0.323 0.000 2.281 49 K HA 0.813 5.135 4.320 0.003 0.000 0.242 49 K C 0.275 176.790 176.600 -0.142 0.000 0.971 49 K CA 0.041 56.269 56.287 -0.100 0.000 0.834 49 K CB 2.226 34.706 32.500 -0.032 0.000 1.181 49 K HN 1.167 nan 8.250 nan 0.000 0.435 50 G N 0.558 109.202 108.800 -0.259 0.000 2.593 50 G HA2 0.181 4.143 3.960 0.003 0.000 0.103 50 G HA3 0.181 4.143 3.960 0.003 0.000 0.103 50 G C -1.784 172.687 174.900 -0.714 0.000 1.103 50 G CA -0.684 43.989 45.100 -0.711 0.000 1.109 50 G HN 0.474 nan 8.290 nan 0.000 0.516 51 W N 0.161 121.605 121.300 0.239 0.000 2.962 51 W HA 0.724 5.386 4.660 0.003 0.000 0.341 51 W C -0.917 175.593 176.519 -0.015 0.000 1.155 51 W CA -0.524 56.927 57.345 0.176 0.000 1.165 51 W CB 2.223 31.773 29.460 0.149 0.000 1.435 51 W HN 0.509 nan 8.180 nan 0.000 0.546 52 N N 2.235 121.015 118.700 0.133 0.000 2.572 52 N HA 0.316 5.058 4.740 0.003 0.000 0.287 52 N C -2.776 172.806 175.510 0.121 0.000 1.136 52 N CA -1.037 51.929 53.050 -0.141 0.000 0.900 52 N CB 1.992 39.931 38.487 -0.914 0.000 1.484 52 N HN 0.015 nan 8.380 nan 0.000 0.526 53 P HA 0.427 nan 4.420 nan 0.000 0.281 53 P C 0.389 177.733 177.300 0.074 0.000 1.264 53 P CA -0.348 62.793 63.100 0.068 0.000 0.824 53 P CB 0.944 32.692 31.700 0.081 0.000 1.092 54 G N 0.527 109.367 108.800 0.068 0.000 2.634 54 G HA2 0.502 4.464 3.960 0.003 0.000 0.255 54 G HA3 0.502 4.464 3.960 0.003 0.000 0.255 54 G C -0.625 173.963 174.900 -0.520 0.000 1.205 54 G CA -0.634 44.435 45.100 -0.053 0.000 0.884 54 G HN 0.459 nan 8.290 nan 0.000 0.549 55 L N -0.110 120.759 121.223 -0.590 0.000 2.354 55 L HA 0.315 4.657 4.340 0.003 0.000 0.264 55 L C 0.799 177.197 176.870 -0.786 0.000 1.008 55 L CA -1.058 53.370 54.840 -0.687 0.000 0.819 55 L CB 2.183 44.024 42.059 -0.364 0.000 1.339 55 L HN 0.380 nan 8.230 nan 0.000 0.420 56 N N 1.034 119.301 118.700 -0.721 0.000 2.223 56 N HA -0.036 4.706 4.740 0.003 0.000 0.185 56 N C 0.202 175.444 175.510 -0.445 0.000 1.016 56 N CA 0.985 53.530 53.050 -0.841 0.000 0.863 56 N CB 0.086 38.279 38.487 -0.490 0.000 0.983 56 N HN 0.641 nan 8.380 nan 0.000 0.429 57 A N 0.186 122.840 122.820 -0.276 0.000 2.586 57 A HA 0.480 4.802 4.320 0.003 0.000 0.320 57 A C -0.291 177.204 177.584 -0.149 0.000 1.281 57 A CA -0.606 51.343 52.037 -0.146 0.000 0.775 57 A CB 0.548 19.485 19.000 -0.105 0.000 1.122 57 A HN 0.102 nan 8.150 nan 0.000 0.470 58 R N 1.852 122.270 120.500 -0.137 0.000 2.670 58 R HA 0.737 5.079 4.340 0.003 0.000 0.289 58 R C -0.632 175.608 176.300 -0.099 0.000 0.965 58 R CA -0.462 55.532 56.100 -0.176 0.000 0.899 58 R CB 1.779 31.906 30.300 -0.289 0.000 1.173 58 R HN 0.692 nan 8.270 nan 0.000 0.456 59 A N 5.979 128.745 122.820 -0.090 0.000 2.260 59 A HA 0.438 4.760 4.320 0.003 0.000 0.312 59 A C -0.419 177.175 177.584 0.016 0.000 1.321 59 A CA -0.574 51.461 52.037 -0.002 0.000 0.928 59 A CB 0.164 19.174 19.000 0.017 0.000 1.158 59 A HN 0.678 nan 8.150 nan 0.000 0.542 60 I N 3.524 124.158 120.570 0.106 0.000 2.362 60 I HA 0.245 4.417 4.170 0.003 0.000 0.289 60 I C 0.086 176.420 176.117 0.362 0.000 0.994 60 I CA -0.397 61.030 61.300 0.211 0.000 1.158 60 I CB 1.294 39.448 38.000 0.257 0.000 1.315 60 I HN 0.729 nan 8.210 nan 0.000 0.451 61 H N 7.552 126.806 119.070 0.307 0.000 2.463 61 H HA 0.527 5.085 4.556 0.003 0.000 0.332 61 H C -1.539 174.024 175.328 0.391 0.000 1.127 61 H CA -0.429 55.780 56.048 0.269 0.000 1.238 61 H CB 1.703 31.561 29.762 0.160 0.000 1.478 61 H HN 0.487 nan 8.280 nan 0.000 0.499 62 F N 0.964 120.663 119.950 -0.419 0.000 2.613 62 F HA 0.577 5.107 4.527 0.004 0.000 0.310 62 F C -1.041 174.561 175.800 -0.330 0.000 1.085 62 F CA -0.845 57.038 58.000 -0.196 0.000 0.945 62 F CB 1.908 40.896 39.000 -0.020 0.000 1.298 62 F HN 0.447 nan 8.300 nan 0.000 0.455 63 T N 0.179 114.694 114.554 -0.066 0.000 2.769 63 T HA 0.787 5.139 4.350 0.003 0.000 0.306 63 T C -0.575 174.145 174.700 0.033 0.000 1.400 63 T CA 0.112 62.160 62.100 -0.086 0.000 1.007 63 T CB 1.313 70.180 68.868 -0.003 0.000 1.392 63 T HN 2.132 nan 8.240 nan 0.000 0.500 64 G N 0.398 109.218 108.800 0.033 0.000 2.334 64 G HA2 0.331 4.293 3.960 0.003 0.000 0.249 64 G HA3 0.331 4.293 3.960 0.003 0.000 0.249 64 G C -1.850 173.092 174.900 0.070 0.000 1.327 64 G CA 0.065 45.184 45.100 0.031 0.000 0.979 64 G HN 1.107 nan 8.290 nan 0.000 0.471 65 V N 0.791 120.747 119.914 0.070 0.000 2.448 65 V HA 0.658 4.780 4.120 0.003 0.000 0.295 65 V C -1.298 174.900 176.094 0.173 0.000 1.025 65 V CA -0.489 61.886 62.300 0.124 0.000 0.859 65 V CB 1.452 33.366 31.823 0.150 0.000 0.988 65 V HN 0.942 nan 8.190 nan 0.000 0.431 66 Y N 4.334 124.678 120.300 0.074 0.000 2.349 66 Y HA 0.519 5.071 4.550 0.003 0.000 0.324 66 Y C -0.211 175.754 175.900 0.109 0.000 1.005 66 Y CA -0.644 57.515 58.100 0.098 0.000 1.240 66 Y CB 1.672 40.213 38.460 0.134 0.000 1.117 66 Y HN 0.650 nan 8.280 nan 0.000 0.463 67 Q N 8.509 128.159 119.800 -0.250 0.000 3.064 67 Q HA 0.303 4.645 4.340 0.003 0.000 0.258 67 Q C -2.702 173.089 176.000 -0.347 0.000 0.972 67 Q CA -2.082 53.571 55.803 -0.250 0.000 0.761 67 Q CB 1.611 30.316 28.738 -0.055 0.000 1.281 67 Q HN 0.449 nan 8.270 nan 0.000 0.455 68 P HA 0.103 nan 4.420 nan 0.000 0.275 68 P C -0.227 176.987 177.300 -0.143 0.000 1.227 68 P CA -0.150 62.810 63.100 -0.233 0.000 0.781 68 P CB 1.193 32.810 31.700 -0.137 0.000 0.906 69 N N 0.755 119.385 118.700 -0.117 0.000 2.325 69 N HA 0.106 4.848 4.740 0.003 0.000 0.182 69 N C 1.115 176.638 175.510 0.021 0.000 1.088 69 N CA 0.593 53.604 53.050 -0.065 0.000 0.879 69 N CB 0.578 39.004 38.487 -0.102 0.000 0.983 69 N HN 0.621 nan 8.380 nan 0.000 0.471 70 G N -0.830 108.024 108.800 0.090 0.000 3.111 70 G HA2 0.145 4.107 3.960 0.003 0.000 0.158 70 G HA3 0.145 4.107 3.960 0.003 0.000 0.158 70 G C -1.082 173.956 174.900 0.230 0.000 1.161 70 G CA -0.217 44.975 45.100 0.152 0.000 1.025 70 G HN -0.025 nan 8.290 nan 0.000 0.619 71 T N 1.152 115.877 114.554 0.284 0.000 2.799 71 T HA 0.530 4.882 4.350 0.003 0.000 0.296 71 T C -0.051 174.869 174.700 0.368 0.000 0.947 71 T CA 0.884 63.183 62.100 0.332 0.000 1.141 71 T CB 0.701 69.800 68.868 0.386 0.000 0.891 71 T HN 0.909 nan 8.240 nan 0.000 0.533 72 S N 2.561 118.483 115.700 0.370 0.000 2.595 72 S HA 0.667 5.139 4.470 0.003 0.000 0.270 72 S C -2.107 172.754 174.600 0.436 0.000 1.145 72 S CA -0.967 57.437 58.200 0.340 0.000 0.825 72 S CB 0.947 64.425 63.200 0.464 0.000 1.107 72 S HN 0.716 nan 8.310 nan 0.000 0.461 73 Y N 0.379 120.917 120.300 0.396 0.000 2.625 73 Y HA 0.876 5.427 4.550 0.003 0.000 0.338 73 Y C -1.666 174.335 175.900 0.168 0.000 1.123 73 Y CA -1.447 56.862 58.100 0.348 0.000 1.046 73 Y CB 0.882 39.497 38.460 0.258 0.000 1.299 73 Y HN 0.620 nan 8.280 nan 0.000 0.464 74 L N 3.267 124.632 121.223 0.237 0.000 2.343 74 L HA 0.860 5.202 4.340 0.003 0.000 0.278 74 L C -0.941 175.987 176.870 0.097 0.000 0.996 74 L CA -0.285 54.517 54.840 -0.063 0.000 0.831 74 L CB 1.310 42.995 42.059 -0.622 0.000 1.232 74 L HN 0.995 nan 8.230 nan 0.000 0.413 75 S N 2.926 118.723 115.700 0.162 0.000 2.570 75 S HA 0.685 5.157 4.470 0.003 0.000 0.270 75 S C -0.942 173.726 174.600 0.113 0.000 1.149 75 S CA -0.931 57.349 58.200 0.132 0.000 0.837 75 S CB 1.341 64.686 63.200 0.243 0.000 1.124 75 S HN 0.322 nan 8.310 nan 0.000 0.465 76 V N 2.885 122.856 119.914 0.095 0.000 2.470 76 V HA 0.377 4.499 4.120 0.003 0.000 0.276 76 V C -0.698 175.506 176.094 0.183 0.000 1.040 76 V CA 0.113 62.517 62.300 0.174 0.000 1.008 76 V CB -0.258 31.682 31.823 0.195 0.000 0.990 76 V HN 0.832 nan 8.190 nan 0.000 0.477 77 Y N 3.975 124.245 120.300 -0.050 0.000 2.492 77 Y HA 0.822 5.373 4.550 0.002 0.000 0.346 77 Y C 0.089 175.699 175.900 -0.484 0.000 0.997 77 Y CA -0.020 57.846 58.100 -0.389 0.000 1.025 77 Y CB 2.160 40.491 38.460 -0.215 0.000 1.263 77 Y HN 0.790 nan 8.280 nan 0.000 0.454 78 G N 2.270 109.944 108.800 -1.877 0.000 2.428 78 G HA2 0.397 4.359 3.960 0.003 0.000 0.304 78 G HA3 0.397 4.359 3.960 0.003 0.000 0.304 78 G C -2.551 171.450 174.900 -1.498 0.000 1.303 78 G CA -0.915 43.376 45.100 -1.347 0.000 0.825 78 G HN 0.577 nan 8.290 nan 0.000 0.484 79 W N -0.247 120.591 121.300 -0.769 0.000 3.033 79 W HA 0.674 5.336 4.660 0.005 0.000 0.336 79 W C 0.211 176.580 176.519 -0.249 0.000 1.173 79 W CA -0.201 56.818 57.345 -0.543 0.000 1.185 79 W CB 2.370 31.463 29.460 -0.611 0.000 1.425 79 W HN 0.771 nan 8.180 nan 0.000 0.536 80 T N -0.841 113.692 114.554 -0.035 0.000 2.930 80 T HA 0.813 5.165 4.350 0.003 0.000 0.290 80 T C -0.628 174.018 174.700 -0.088 0.000 1.052 80 T CA -1.179 60.842 62.100 -0.131 0.000 1.017 80 T CB 2.017 70.723 68.868 -0.270 0.000 1.137 80 T HN 0.428 nan 8.240 nan 0.000 0.511 81 R N 0.573 121.007 120.500 -0.110 0.000 2.740 81 R HA 0.513 4.855 4.340 0.003 0.000 0.282 81 R C -0.537 175.712 176.300 -0.085 0.000 0.969 81 R CA -0.934 55.101 56.100 -0.108 0.000 0.918 81 R CB 1.083 31.298 30.300 -0.143 0.000 1.175 81 R HN 0.964 nan 8.270 nan 0.000 0.464 82 N N 0.763 119.423 118.700 -0.067 0.000 2.696 82 N HA -0.139 4.603 4.740 0.003 0.000 0.256 82 N C -2.617 172.871 175.510 -0.037 0.000 1.031 82 N CA 0.179 53.202 53.050 -0.046 0.000 0.730 82 N CB -0.627 37.834 38.487 -0.042 0.000 0.894 82 N HN 0.403 nan 8.380 nan 0.000 0.544 83 P HA 0.276 nan 4.420 nan 0.000 0.285 83 P C -0.628 176.634 177.300 -0.064 0.000 1.280 83 P CA -0.821 62.257 63.100 -0.037 0.000 0.862 83 P CB 1.156 32.847 31.700 -0.015 0.000 1.153 84 L N 1.923 123.122 121.223 -0.040 0.000 2.385 84 L HA 0.246 4.588 4.340 0.003 0.000 0.281 84 L C -0.723 176.116 176.870 -0.052 0.000 1.106 84 L CA 0.163 54.992 54.840 -0.018 0.000 0.856 84 L CB -0.278 41.802 42.059 0.035 0.000 1.186 84 L HN 0.054 nan 8.230 nan 0.000 0.453 85 V N 5.144 124.955 119.914 -0.172 0.000 2.686 85 V HA 0.409 4.531 4.120 0.003 0.000 0.306 85 V C -0.470 175.195 176.094 -0.715 0.000 1.065 85 V CA -0.834 61.185 62.300 -0.468 0.000 0.894 85 V CB 1.953 33.344 31.823 -0.719 0.000 1.004 85 V HN 0.723 nan 8.190 nan 0.000 0.424 86 E N 4.108 123.677 120.200 -1.051 0.000 2.133 86 E HA 0.563 4.915 4.350 0.003 0.000 0.274 86 E C -1.735 174.131 176.600 -1.223 0.000 0.930 86 E CA -0.557 54.815 56.400 -1.714 0.000 0.770 86 E CB 1.408 29.929 29.700 -1.964 0.000 1.104 86 E HN 0.703 nan 8.360 nan 0.000 0.403 87 Y N 2.392 121.964 120.300 -1.213 0.000 2.524 87 Y HA 0.640 5.192 4.550 0.004 0.000 0.344 87 Y C -1.838 173.619 175.900 -0.739 0.000 1.012 87 Y CA -1.217 56.354 58.100 -0.882 0.000 1.068 87 Y CB 1.004 39.050 38.460 -0.690 0.000 1.249 87 Y HN 0.291 nan 8.280 nan 0.000 0.468 88 Y N 2.961 123.129 120.300 -0.220 0.000 2.386 88 Y HA 0.583 5.135 4.550 0.003 0.000 0.334 88 Y C -0.995 175.010 175.900 0.175 0.000 1.002 88 Y CA -1.383 56.648 58.100 -0.114 0.000 1.068 88 Y CB 2.045 40.260 38.460 -0.408 0.000 1.203 88 Y HN 0.607 nan 8.280 nan 0.000 0.443 89 I N 4.438 125.176 120.570 0.279 0.000 2.428 89 I HA 0.329 4.501 4.170 0.003 0.000 0.279 89 I C -0.896 175.329 176.117 0.179 0.000 1.040 89 I CA -0.732 60.637 61.300 0.114 0.000 1.171 89 I CB 0.864 38.736 38.000 -0.212 0.000 1.312 89 I HN 0.279 nan 8.210 nan 0.000 0.470 90 V N 6.550 126.626 119.914 0.271 0.000 2.385 90 V HA 0.195 4.317 4.120 0.003 0.000 0.269 90 V C 0.997 177.256 176.094 0.276 0.000 1.043 90 V CA -0.293 62.159 62.300 0.254 0.000 0.906 90 V CB 1.099 33.066 31.823 0.240 0.000 0.995 90 V HN 0.650 nan 8.190 nan 0.000 0.467 91 E N 2.766 123.083 120.200 0.194 0.000 2.340 91 E HA 0.140 4.492 4.350 0.003 0.000 0.194 91 E C 0.402 177.106 176.600 0.174 0.000 0.996 91 E CA 0.328 56.843 56.400 0.191 0.000 0.869 91 E CB 0.427 30.206 29.700 0.131 0.000 0.835 91 E HN 0.648 nan 8.360 nan 0.000 0.493 92 N N -0.498 118.312 118.700 0.183 0.000 2.710 92 N HA 0.293 5.035 4.740 0.003 0.000 0.257 92 N C -1.696 174.043 175.510 0.382 0.000 1.327 92 N CA -0.537 52.614 53.050 0.168 0.000 0.861 92 N CB 1.618 40.169 38.487 0.106 0.000 1.532 92 N HN -0.107 nan 8.380 nan 0.000 0.499 93 F N -1.422 118.711 119.950 0.304 0.000 2.713 93 F HA 0.750 5.280 4.527 0.004 0.000 0.311 93 F C 0.529 176.513 175.800 0.306 0.000 1.141 93 F CA -0.781 57.430 58.000 0.351 0.000 0.939 93 F CB 0.495 39.656 39.000 0.267 0.000 1.325 93 F HN 0.394 nan 8.300 nan 0.000 0.453 94 G N 0.601 109.709 108.800 0.513 0.000 3.224 94 G HA2 0.280 4.242 3.960 0.003 0.000 0.161 94 G HA3 0.280 4.242 3.960 0.003 0.000 0.161 94 G C 0.912 176.002 174.900 0.317 0.000 1.872 94 G CA 0.292 45.575 45.100 0.305 0.000 1.012 94 G HN 1.098 nan 8.290 nan 0.000 0.504 95 S N -1.327 114.534 115.700 0.268 0.000 2.406 95 S HA 0.091 4.563 4.470 0.003 0.000 0.228 95 S C 1.212 175.966 174.600 0.257 0.000 1.020 95 S CA 1.178 59.509 58.200 0.219 0.000 0.965 95 S CB -0.253 63.045 63.200 0.162 0.000 0.798 95 S HN 0.843 nan 8.310 nan 0.000 0.488 96 S N 1.217 117.084 115.700 0.277 0.000 2.542 96 S HA 0.481 4.953 4.470 0.003 0.000 0.293 96 S C -1.040 173.535 174.600 -0.040 0.000 1.089 96 S CA -0.893 57.396 58.200 0.148 0.000 0.961 96 S CB 1.331 64.575 63.200 0.074 0.000 1.062 96 S HN 0.311 nan 8.310 nan 0.000 0.483 97 N N 3.542 122.070 118.700 -0.288 0.000 2.442 97 N HA 0.289 5.031 4.740 0.003 0.000 0.265 97 N C -1.423 173.723 175.510 -0.608 0.000 1.138 97 N CA -1.954 50.590 53.050 -0.843 0.000 0.956 97 N CB 1.256 39.385 38.487 -0.597 0.000 1.067 97 N HN 0.484 nan 8.380 nan 0.000 0.474 98 P HA -0.068 nan 4.420 nan 0.000 0.226 98 P C 0.576 177.222 177.300 -1.091 0.000 1.153 98 P CA 0.820 63.567 63.100 -0.589 0.000 0.777 98 P CB 0.141 31.614 31.700 -0.379 0.000 0.794 99 S N -1.054 113.927 115.700 -1.198 0.000 2.577 99 S HA 0.045 4.517 4.470 0.003 0.000 0.219 99 S C 1.773 175.892 174.600 -0.802 0.000 0.962 99 S CA 0.326 57.622 58.200 -1.506 0.000 0.921 99 S CB -0.998 61.530 63.200 -1.120 0.000 0.789 99 S HN 0.200 nan 8.310 nan 0.000 0.497 100 S N 1.167 116.533 115.700 -0.557 0.000 2.419 100 S HA 0.043 4.515 4.470 0.003 0.000 0.233 100 S C 1.610 176.045 174.600 -0.274 0.000 1.016 100 S CA 0.874 58.873 58.200 -0.334 0.000 0.974 100 S CB -1.023 62.032 63.200 -0.242 0.000 0.786 100 S HN 0.653 nan 8.310 nan 0.000 0.492 101 G N 1.390 110.006 108.800 -0.307 0.000 3.496 101 G HA2 0.425 4.387 3.960 0.003 0.000 0.273 101 G HA3 0.425 4.387 3.960 0.003 0.000 0.273 101 G C 0.090 174.873 174.900 -0.195 0.000 1.279 101 G CA 0.102 45.080 45.100 -0.203 0.000 1.041 101 G HN 0.705 nan 8.290 nan 0.000 0.539 102 S N -1.195 114.355 115.700 -0.251 0.000 2.638 102 S HA 0.626 5.098 4.470 0.003 0.000 0.302 102 S C -0.136 174.414 174.600 -0.083 0.000 1.096 102 S CA -0.497 57.611 58.200 -0.152 0.000 0.953 102 S CB 1.796 64.868 63.200 -0.213 0.000 1.107 102 S HN -0.064 nan 8.310 nan 0.000 0.503 103 T N 2.699 117.243 114.554 -0.017 0.000 2.799 103 T HA 0.189 4.541 4.350 0.003 0.000 0.296 103 T C -0.287 174.419 174.700 0.008 0.000 0.947 103 T CA 0.085 62.183 62.100 -0.003 0.000 1.141 103 T CB 0.144 69.020 68.868 0.014 0.000 0.891 103 T HN 0.671 nan 8.240 nan 0.000 0.533 104 D N 2.743 123.144 120.400 0.001 0.000 2.417 104 D HA 0.049 4.691 4.640 0.003 0.000 0.250 104 D C 0.384 176.703 176.300 0.032 0.000 1.166 104 D CA -0.114 53.896 54.000 0.017 0.000 0.881 104 D CB 0.524 41.328 40.800 0.006 0.000 1.164 104 D HN 0.459 nan 8.370 nan 0.000 0.467 105 L N 3.132 124.389 121.223 0.057 0.000 2.959 105 L HA 0.394 4.736 4.340 0.003 0.000 0.259 105 L C 1.260 178.166 176.870 0.060 0.000 1.185 105 L CA -0.046 54.829 54.840 0.058 0.000 0.998 105 L CB -0.198 41.906 42.059 0.076 0.000 1.337 105 L HN 0.705 nan 8.230 nan 0.000 0.555 106 G N 0.699 109.534 108.800 0.057 0.000 2.500 106 G HA2 -0.149 3.813 3.960 0.003 0.000 0.209 106 G HA3 -0.149 3.813 3.960 0.003 0.000 0.209 106 G C -0.313 174.628 174.900 0.070 0.000 1.283 106 G CA -0.323 44.808 45.100 0.052 0.000 0.960 106 G HN 0.179 nan 8.290 nan 0.000 0.528 107 T N -3.266 111.323 114.554 0.059 0.000 2.916 107 T HA 0.871 5.223 4.350 0.003 0.000 0.292 107 T C -0.686 174.044 174.700 0.050 0.000 1.064 107 T CA -0.041 62.103 62.100 0.074 0.000 1.011 107 T CB 2.054 70.963 68.868 0.069 0.000 1.152 107 T HN 2.207 nan 8.240 nan 0.000 0.510 108 V N -0.013 119.939 119.914 0.063 0.000 3.049 108 V HA 0.720 4.842 4.120 0.003 0.000 0.309 108 V C -1.040 175.085 176.094 0.052 0.000 1.148 108 V CA -0.581 61.719 62.300 0.000 0.000 0.990 108 V CB 2.551 34.303 31.823 -0.118 0.000 1.039 108 V HN 1.130 nan 8.190 nan 0.000 0.430 109 S N 3.610 119.316 115.700 0.011 0.000 2.422 109 S HA 0.665 5.137 4.470 0.003 0.000 0.308 109 S C -0.822 173.778 174.600 0.000 0.000 1.097 109 S CA -0.349 57.884 58.200 0.056 0.000 1.099 109 S CB 0.463 63.684 63.200 0.036 0.000 0.976 109 S HN 0.855 nan 8.310 nan 0.000 0.471 110 c N 2.742 121.394 118.600 0.086 0.000 2.608 110 c HA 0.416 4.988 4.570 0.003 0.000 0.325 110 c C -0.462 173.734 174.090 0.177 0.000 1.147 110 c CA -1.149 55.159 56.329 -0.035 0.000 1.359 110 c CB 1.176 43.400 42.510 -0.477 0.000 1.912 110 c HN 0.950 nan 8.230 nan 0.000 0.466 111 D N 2.053 122.522 120.400 0.114 0.000 2.686 111 D HA -0.167 4.475 4.640 0.003 0.000 0.235 111 D C 1.188 177.592 176.300 0.173 0.000 1.160 111 D CA 2.033 56.127 54.000 0.157 0.000 0.645 111 D CB -1.000 39.931 40.800 0.219 0.000 1.039 111 D HN 1.557 nan 8.370 nan 0.000 0.423 112 G N -1.140 107.736 108.800 0.127 0.000 2.148 112 G HA2 -0.237 3.725 3.960 0.003 0.000 0.254 112 G HA3 -0.237 3.725 3.960 0.003 0.000 0.254 112 G C 0.195 175.156 174.900 0.102 0.000 0.981 112 G CA 0.803 45.964 45.100 0.102 0.000 0.670 112 G HN 0.985 nan 8.290 nan 0.000 0.528 113 S N -1.533 114.253 115.700 0.144 0.000 2.570 113 S HA 0.711 5.183 4.470 0.003 0.000 0.270 113 S C 0.018 174.697 174.600 0.132 0.000 1.149 113 S CA 0.478 58.725 58.200 0.079 0.000 0.837 113 S CB 1.385 64.565 63.200 -0.034 0.000 1.124 113 S HN 0.650 nan 8.310 nan 0.000 0.465 114 T N 3.230 117.822 114.554 0.064 0.000 2.907 114 T HA 0.431 4.783 4.350 0.003 0.000 0.298 114 T C -1.340 173.402 174.700 0.071 0.000 1.017 114 T CA 0.472 62.634 62.100 0.104 0.000 1.118 114 T CB -0.011 68.891 68.868 0.058 0.000 0.948 114 T HN 0.432 nan 8.240 nan 0.000 0.531 115 Y N 0.701 121.049 120.300 0.081 0.000 2.409 115 Y HA 0.369 4.920 4.550 0.003 0.000 0.343 115 Y C 0.794 176.754 175.900 0.100 0.000 0.973 115 Y CA -0.889 57.284 58.100 0.121 0.000 1.064 115 Y CB 1.737 40.303 38.460 0.177 0.000 1.207 115 Y HN 0.512 nan 8.280 nan 0.000 0.452 116 T N 5.184 119.879 114.554 0.235 0.000 2.806 116 T HA 0.515 4.867 4.350 0.003 0.000 0.290 116 T C -0.206 174.635 174.700 0.235 0.000 0.966 116 T CA -0.520 61.687 62.100 0.178 0.000 1.060 116 T CB 0.097 69.028 68.868 0.106 0.000 0.927 116 T HN 0.330 nan 8.240 nan 0.000 0.485 117 L N 2.547 123.898 121.223 0.213 0.000 2.343 117 L HA 0.832 5.174 4.340 0.003 0.000 0.275 117 L C 0.807 177.820 176.870 0.237 0.000 1.056 117 L CA -0.598 54.416 54.840 0.290 0.000 0.804 117 L CB 1.378 43.588 42.059 0.253 0.000 1.203 117 L HN 0.768 nan 8.230 nan 0.000 0.440 118 G N 1.245 110.236 108.800 0.319 0.000 2.698 118 G HA2 0.510 4.472 3.960 0.003 0.000 0.293 118 G HA3 0.510 4.472 3.960 0.003 0.000 0.293 118 G C -2.242 172.830 174.900 0.287 0.000 1.437 118 G CA -0.356 44.879 45.100 0.225 0.000 0.852 118 G HN 0.467 nan 8.290 nan 0.000 0.499 119 Q N -0.342 119.577 119.800 0.200 0.000 2.331 119 Q HA 0.683 5.025 4.340 0.003 0.000 0.272 119 Q C -0.843 175.265 176.000 0.180 0.000 1.062 119 Q CA -0.696 55.217 55.803 0.184 0.000 0.806 119 Q CB 2.155 30.914 28.738 0.035 0.000 1.312 119 Q HN 0.911 nan 8.270 nan 0.000 0.431 120 S N 1.278 117.101 115.700 0.206 0.000 2.651 120 S HA 0.769 5.241 4.470 0.003 0.000 0.279 120 S C -0.939 173.663 174.600 0.002 0.000 1.148 120 S CA -0.650 57.621 58.200 0.118 0.000 0.837 120 S CB 2.093 65.397 63.200 0.173 0.000 1.138 120 S HN 0.501 nan 8.310 nan 0.000 0.478 121 T N 1.581 116.073 114.554 -0.102 0.000 2.861 121 T HA 0.575 4.927 4.350 0.003 0.000 0.287 121 T C -0.905 173.477 174.700 -0.530 0.000 1.003 121 T CA -0.769 61.124 62.100 -0.346 0.000 0.977 121 T CB 1.100 69.721 68.868 -0.411 0.000 0.996 121 T HN 0.553 nan 8.240 nan 0.000 0.448 122 R N 2.197 122.224 120.500 -0.788 0.000 2.387 122 R HA 0.430 4.772 4.340 0.003 0.000 0.314 122 R C -1.239 174.544 176.300 -0.861 0.000 0.958 122 R CA -0.714 54.921 56.100 -0.775 0.000 0.846 122 R CB 1.372 31.077 30.300 -0.991 0.000 1.147 122 R HN 0.588 nan 8.270 nan 0.000 0.447 123 Y N 1.561 121.727 120.300 -0.224 0.000 2.330 123 Y HA 0.160 4.711 4.550 0.002 0.000 0.336 123 Y C 0.674 176.525 175.900 -0.082 0.000 1.036 123 Y CA -0.836 57.184 58.100 -0.134 0.000 1.125 123 Y CB 1.069 39.483 38.460 -0.077 0.000 1.194 123 Y HN 0.616 nan 8.280 nan 0.000 0.469 124 N N 0.870 119.620 118.700 0.084 0.000 2.688 124 N HA -0.201 4.541 4.740 0.003 0.000 0.258 124 N C -0.822 174.735 175.510 0.077 0.000 1.016 124 N CA 0.893 53.992 53.050 0.081 0.000 0.747 124 N CB -0.684 37.854 38.487 0.084 0.000 0.895 124 N HN 0.674 nan 8.380 nan 0.000 0.543 125 A N 0.090 122.966 122.820 0.094 0.000 2.384 125 A HA 0.777 5.099 4.320 0.003 0.000 0.312 125 A C -2.464 175.258 177.584 0.230 0.000 1.113 125 A CA -1.602 50.523 52.037 0.147 0.000 0.779 125 A CB 1.323 20.388 19.000 0.108 0.000 1.307 125 A HN -0.085 nan 8.150 nan 0.000 0.436 126 P HA 0.117 nan 4.420 nan 0.000 0.261 126 P C -0.052 177.280 177.300 0.054 0.000 1.173 126 P CA 0.812 63.949 63.100 0.062 0.000 0.760 126 P CB 0.577 32.273 31.700 -0.007 0.000 0.783 127 S N 2.122 117.729 115.700 -0.155 0.000 2.776 127 S HA 0.387 4.859 4.470 0.003 0.000 0.292 127 S C 1.095 175.266 174.600 -0.715 0.000 1.187 127 S CA -0.748 57.151 58.200 -0.502 0.000 0.834 127 S CB 0.295 63.198 63.200 -0.496 0.000 1.199 127 S HN 0.332 nan 8.310 nan 0.000 0.514 128 I N -1.774 118.037 120.570 -1.266 0.000 2.567 128 I HA 0.137 4.309 4.170 0.003 0.000 0.257 128 I C 0.087 175.834 176.117 -0.616 0.000 1.184 128 I CA 1.314 62.045 61.300 -0.948 0.000 1.451 128 I CB -0.414 36.830 38.000 -1.259 0.000 1.089 128 I HN 0.361 nan 8.210 nan 0.000 0.441 129 D N 1.834 121.917 120.400 -0.529 0.000 2.772 129 D HA 0.366 5.008 4.640 0.003 0.000 0.272 129 D C 0.948 177.116 176.300 -0.220 0.000 1.314 129 D CA 0.793 54.591 54.000 -0.337 0.000 0.835 129 D CB 0.658 41.277 40.800 -0.301 0.000 1.080 129 D HN 0.557 nan 8.370 nan 0.000 0.482 130 G N 0.493 109.169 108.800 -0.206 0.000 2.642 130 G HA2 -0.258 3.704 3.960 0.003 0.000 0.231 130 G HA3 -0.258 3.704 3.960 0.003 0.000 0.231 130 G C 0.078 174.936 174.900 -0.069 0.000 1.338 130 G CA -0.671 44.359 45.100 -0.117 0.000 0.883 130 G HN 0.156 nan 8.290 nan 0.000 0.570 131 T N 2.741 117.284 114.554 -0.018 0.000 2.784 131 T HA 0.504 4.856 4.350 0.003 0.000 0.291 131 T C 0.294 175.022 174.700 0.046 0.000 0.942 131 T CA 0.660 62.779 62.100 0.030 0.000 1.161 131 T CB 0.533 69.421 68.868 0.033 0.000 0.885 131 T HN 0.588 nan 8.240 nan 0.000 0.534 132 Q N 1.668 121.535 119.800 0.111 0.000 2.626 132 Q HA 0.420 4.761 4.340 0.003 0.000 0.300 132 Q C -0.777 175.326 176.000 0.172 0.000 0.988 132 Q CA -0.791 55.090 55.803 0.129 0.000 0.761 132 Q CB 2.077 30.892 28.738 0.128 0.000 1.494 132 Q HN 0.454 nan 8.270 nan 0.000 0.439 133 T N 1.962 116.584 114.554 0.112 0.000 2.794 133 T HA 0.754 5.106 4.350 0.003 0.000 0.280 133 T C -0.699 174.038 174.700 0.061 0.000 0.987 133 T CA -0.329 61.755 62.100 -0.027 0.000 0.993 133 T CB 0.050 68.905 68.868 -0.023 0.000 0.939 133 T HN 0.398 nan 8.240 nan 0.000 0.449 134 F N 0.266 120.131 119.950 -0.143 0.000 2.668 134 F HA 0.654 5.182 4.527 0.001 0.000 0.309 134 F C -0.766 174.911 175.800 -0.205 0.000 1.117 134 F CA -1.470 56.451 58.000 -0.131 0.000 0.951 134 F CB 1.013 39.993 39.000 -0.034 0.000 1.323 134 F HN 0.172 nan 8.300 nan 0.000 0.451 135 N N 1.154 119.847 118.700 -0.012 0.000 2.508 135 N HA 0.385 5.127 4.740 0.003 0.000 0.285 135 N C -1.339 174.078 175.510 -0.155 0.000 1.144 135 N CA -0.531 52.459 53.050 -0.100 0.000 0.978 135 N CB 1.525 39.987 38.487 -0.043 0.000 1.180 135 N HN 0.694 nan 8.380 nan 0.000 0.484 136 Q N 1.057 120.776 119.800 -0.135 0.000 2.340 136 Q HA 0.402 4.744 4.340 0.003 0.000 0.268 136 Q C -1.122 174.717 176.000 -0.269 0.000 1.031 136 Q CA -0.696 54.934 55.803 -0.288 0.000 0.804 136 Q CB 1.703 30.360 28.738 -0.135 0.000 1.286 136 Q HN 0.437 nan 8.270 nan 0.000 0.448 137 Y N 0.693 120.568 120.300 -0.708 0.000 2.360 137 Y HA 0.431 4.984 4.550 0.004 0.000 0.337 137 Y C -0.771 174.705 175.900 -0.706 0.000 1.039 137 Y CA -1.650 55.912 58.100 -0.896 0.000 1.109 137 Y CB 0.860 38.278 38.460 -1.738 0.000 1.201 137 Y HN 0.543 nan 8.280 nan 0.000 0.458 138 W N 0.823 122.161 121.300 0.064 0.000 2.702 138 W HA 0.621 5.282 4.660 0.003 0.000 0.331 138 W C -0.384 176.464 176.519 0.549 0.000 1.049 138 W CA -0.750 56.760 57.345 0.274 0.000 1.230 138 W CB 2.203 31.699 29.460 0.061 0.000 1.408 138 W HN 0.329 nan 8.180 nan 0.000 0.492 139 S N 2.422 118.565 115.700 0.739 0.000 2.789 139 S HA 0.652 5.124 4.470 0.003 0.000 0.286 139 S C -1.664 173.254 174.600 0.529 0.000 1.153 139 S CA -0.495 58.025 58.200 0.533 0.000 1.084 139 S CB 0.383 63.735 63.200 0.252 0.000 1.036 139 S HN 0.244 nan 8.310 nan 0.000 0.484 140 V N 6.077 126.270 119.914 0.466 0.000 2.409 140 V HA 0.506 4.628 4.120 0.003 0.000 0.291 140 V C 0.527 176.705 176.094 0.141 0.000 1.020 140 V CA -0.893 61.598 62.300 0.320 0.000 0.848 140 V CB 1.367 33.284 31.823 0.158 0.000 0.990 140 V HN 0.838 nan 8.190 nan 0.000 0.430 141 R N 3.174 123.613 120.500 -0.102 0.000 2.489 141 R HA 0.111 4.453 4.340 0.003 0.000 0.287 141 R C 0.980 177.169 176.300 -0.184 0.000 1.053 141 R CA -0.206 55.512 56.100 -0.637 0.000 1.036 141 R CB 0.665 30.678 30.300 -0.480 0.000 0.966 141 R HN 0.666 nan 8.270 nan 0.000 0.432 142 Q N 1.452 121.126 119.800 -0.211 0.000 2.187 142 Q HA -0.020 4.322 4.340 0.003 0.000 0.199 142 Q C -0.412 175.558 176.000 -0.050 0.000 0.957 142 Q CA 1.219 56.991 55.803 -0.052 0.000 0.857 142 Q CB 0.410 29.130 28.738 -0.030 0.000 0.929 142 Q HN 0.608 nan 8.270 nan 0.000 0.453 143 D N 1.976 122.327 120.400 -0.082 0.000 2.473 143 D HA 0.162 4.804 4.640 0.003 0.000 0.226 143 D C -0.401 175.877 176.300 -0.037 0.000 1.089 143 D CA -0.140 53.833 54.000 -0.045 0.000 0.883 143 D CB 0.802 41.588 40.800 -0.024 0.000 1.029 143 D HN -0.046 nan 8.370 nan 0.000 0.517 144 K N 2.277 122.651 120.400 -0.044 0.000 2.485 144 K HA 0.142 4.464 4.320 0.003 0.000 0.277 144 K C 0.808 177.431 176.600 0.039 0.000 0.990 144 K CA 0.251 56.525 56.287 -0.021 0.000 0.994 144 K CB 0.826 33.266 32.500 -0.101 0.000 0.906 144 K HN 0.490 nan 8.250 nan 0.000 0.488 145 R N -0.391 120.171 120.500 0.103 0.000 2.734 145 R HA 0.336 4.678 4.340 0.003 0.000 0.271 145 R C -0.581 175.844 176.300 0.208 0.000 1.021 145 R CA -0.943 55.233 56.100 0.126 0.000 0.893 145 R CB 1.183 31.549 30.300 0.110 0.000 1.244 145 R HN 0.352 nan 8.270 nan 0.000 0.464 146 S N -0.142 115.659 115.700 0.168 0.000 2.603 146 S HA 0.181 4.653 4.470 0.003 0.000 0.232 146 S C -0.511 174.124 174.600 0.059 0.000 1.016 146 S CA 0.151 58.489 58.200 0.231 0.000 0.976 146 S CB 0.443 63.766 63.200 0.205 0.000 0.921 146 S HN 0.673 nan 8.310 nan 0.000 0.516 147 S N -0.154 115.386 115.700 -0.267 0.000 2.537 147 S HA 0.887 5.359 4.470 0.003 0.000 0.270 147 S C -0.371 173.742 174.600 -0.811 0.000 1.142 147 S CA -0.259 57.498 58.200 -0.738 0.000 0.870 147 S CB 1.737 64.746 63.200 -0.318 0.000 1.112 147 S HN 0.536 nan 8.310 nan 0.000 0.466 148 G N 0.685 108.805 108.800 -1.133 0.000 2.352 148 G HA2 0.433 4.395 3.960 0.003 0.000 0.283 148 G HA3 0.433 4.395 3.960 0.003 0.000 0.283 148 G C -1.379 173.327 174.900 -0.324 0.000 1.308 148 G CA -0.327 44.490 45.100 -0.470 0.000 0.892 148 G HN 1.016 nan 8.290 nan 0.000 0.504 149 T N 0.041 114.631 114.554 0.061 0.000 2.829 149 T HA 0.614 4.966 4.350 0.003 0.000 0.280 149 T C -0.486 174.363 174.700 0.248 0.000 0.999 149 T CA -0.387 61.833 62.100 0.200 0.000 0.983 149 T CB 1.862 70.858 68.868 0.213 0.000 0.968 149 T HN 0.737 nan 8.240 nan 0.000 0.446 150 V N 4.061 124.150 119.914 0.290 0.000 2.357 150 V HA 0.301 4.423 4.120 0.003 0.000 0.284 150 V C -0.009 176.194 176.094 0.182 0.000 1.018 150 V CA -0.746 61.711 62.300 0.262 0.000 0.841 150 V CB 1.407 33.387 31.823 0.261 0.000 0.991 150 V HN 0.833 nan 8.190 nan 0.000 0.437 151 Q N 2.461 122.347 119.800 0.145 0.000 2.441 151 Q HA 0.147 4.489 4.340 0.003 0.000 0.234 151 Q C 1.421 177.491 176.000 0.117 0.000 1.078 151 Q CA -0.002 55.851 55.803 0.085 0.000 0.907 151 Q CB 1.046 29.803 28.738 0.031 0.000 1.269 151 Q HN 0.996 nan 8.270 nan 0.000 0.502 152 T N -1.430 113.204 114.554 0.133 0.000 2.849 152 T HA -0.160 4.192 4.350 0.003 0.000 0.270 152 T C 1.756 176.583 174.700 0.211 0.000 1.066 152 T CA 1.258 63.490 62.100 0.220 0.000 1.130 152 T CB -0.147 68.870 68.868 0.247 0.000 0.864 152 T HN 0.661 nan 8.240 nan 0.000 0.481 153 G N -0.199 108.649 108.800 0.079 0.000 2.498 153 G HA2 -0.174 3.788 3.960 0.003 0.000 0.219 153 G HA3 -0.174 3.788 3.960 0.003 0.000 0.219 153 G C 1.817 176.694 174.900 -0.039 0.000 1.119 153 G CA 0.635 45.758 45.100 0.039 0.000 0.766 153 G HN 0.630 nan 8.290 nan 0.000 0.552 154 c N -0.004 118.513 118.600 -0.138 0.000 2.440 154 c HA 0.028 4.600 4.570 0.003 0.000 0.278 154 c C 2.566 176.333 174.090 -0.538 0.000 1.295 154 c CA 1.031 57.158 56.329 -0.336 0.000 1.738 154 c CB -0.966 41.284 42.510 -0.433 0.000 1.987 154 c HN 0.603 nan 8.230 nan 0.000 0.492 155 H N -1.402 117.417 119.070 -0.418 0.000 2.343 155 H HA -0.016 4.542 4.556 0.004 0.000 0.303 155 H C 2.170 176.936 175.328 -0.936 0.000 1.068 155 H CA 1.719 57.261 56.048 -0.842 0.000 1.359 155 H CB -0.745 28.392 29.762 -1.043 0.000 1.402 155 H HN 0.489 nan 8.280 nan 0.000 0.515 156 F N 1.719 121.446 119.950 -0.372 0.000 2.216 156 F HA -0.143 4.385 4.527 0.003 0.000 0.300 156 F C 2.085 177.856 175.800 -0.048 0.000 1.085 156 F CA 1.072 59.025 58.000 -0.078 0.000 1.326 156 F CB -0.005 39.005 39.000 0.017 0.000 1.027 156 F HN 0.050 nan 8.300 nan 0.000 0.497 157 D N -0.151 120.264 120.400 0.026 0.000 2.149 157 D HA -0.085 4.557 4.640 0.003 0.000 0.201 157 D C 2.333 178.600 176.300 -0.055 0.000 0.972 157 D CA 1.227 55.224 54.000 -0.006 0.000 0.835 157 D CB -0.523 40.252 40.800 -0.042 0.000 0.966 157 D HN 0.211 nan 8.370 nan 0.000 0.476 158 A N 0.703 123.419 122.820 -0.173 0.000 1.902 158 A HA -0.162 4.160 4.320 0.003 0.000 0.217 158 A C 2.002 179.552 177.584 -0.056 0.000 1.181 158 A CA 0.896 52.831 52.037 -0.170 0.000 0.623 158 A CB -0.982 17.838 19.000 -0.300 0.000 0.818 158 A HN 0.239 nan 8.150 nan 0.000 0.443 159 W N -0.324 120.906 121.300 -0.116 0.000 2.363 159 W HA -0.069 4.594 4.660 0.005 0.000 0.296 159 W C 2.770 179.192 176.519 -0.163 0.000 1.212 159 W CA 0.949 58.174 57.345 -0.201 0.000 1.260 159 W CB -1.165 28.104 29.460 -0.319 0.000 1.131 159 W HN 0.465 nan 8.180 nan 0.000 0.530 160 A N -0.262 122.639 122.820 0.136 0.000 1.930 160 A HA -0.129 4.193 4.320 0.003 0.000 0.217 160 A C 2.191 179.797 177.584 0.037 0.000 1.175 160 A CA 1.937 54.023 52.037 0.081 0.000 0.627 160 A CB -0.927 18.128 19.000 0.092 0.000 0.815 160 A HN 0.129 nan 8.150 nan 0.000 0.443 161 S N -0.415 115.301 115.700 0.026 0.000 2.447 161 S HA 0.085 4.557 4.470 0.003 0.000 0.233 161 S C 1.912 176.518 174.600 0.010 0.000 1.006 161 S CA 0.824 59.030 58.200 0.010 0.000 0.957 161 S CB -0.198 62.999 63.200 -0.005 0.000 0.773 161 S HN 0.743 nan 8.310 nan 0.000 0.507 162 A N 0.169 123.000 122.820 0.017 0.000 2.238 162 A HA 0.500 4.822 4.320 0.003 0.000 0.208 162 A C 1.606 179.183 177.584 -0.011 0.000 1.177 162 A CA 0.815 52.859 52.037 0.012 0.000 0.804 162 A CB -0.564 18.456 19.000 0.034 0.000 0.823 162 A HN 0.766 nan 8.150 nan 0.000 0.482 163 G N -1.505 107.287 108.800 -0.014 0.000 2.179 163 G HA2 -0.177 3.785 3.960 0.003 0.000 0.220 163 G HA3 -0.177 3.785 3.960 0.003 0.000 0.220 163 G C 0.089 174.961 174.900 -0.046 0.000 0.990 163 G CA 0.090 45.177 45.100 -0.021 0.000 0.646 163 G HN 0.402 nan 8.290 nan 0.000 0.517 164 L N 0.723 121.884 121.223 -0.102 0.000 2.418 164 L HA 0.414 4.756 4.340 0.003 0.000 0.265 164 L C 0.700 177.544 176.870 -0.043 0.000 1.143 164 L CA -0.913 53.809 54.840 -0.196 0.000 0.809 164 L CB 0.768 42.416 42.059 -0.685 0.000 1.124 164 L HN 0.170 nan 8.230 nan 0.000 0.456 165 N N 1.191 119.929 118.700 0.064 0.000 2.444 165 N HA 0.202 4.944 4.740 0.003 0.000 0.271 165 N C -0.160 175.484 175.510 0.223 0.000 1.069 165 N CA -0.180 52.944 53.050 0.123 0.000 0.965 165 N CB 1.855 40.402 38.487 0.101 0.000 1.092 165 N HN 0.480 nan 8.380 nan 0.000 0.476 166 V N 0.611 120.644 119.914 0.198 0.000 2.991 166 V HA 0.226 4.348 4.120 0.003 0.000 0.355 166 V C 0.895 177.075 176.094 0.143 0.000 1.384 166 V CA -0.159 62.307 62.300 0.278 0.000 1.171 166 V CB -0.350 31.736 31.823 0.439 0.000 1.190 166 V HN 0.702 nan 8.190 nan 0.000 0.540 167 T N -2.342 112.260 114.554 0.079 0.000 3.214 167 T HA 0.440 4.792 4.350 0.003 0.000 0.264 167 T C 0.984 175.683 174.700 -0.001 0.000 1.012 167 T CA 0.413 62.535 62.100 0.035 0.000 0.901 167 T CB 0.139 69.027 68.868 0.033 0.000 1.070 167 T HN 0.738 nan 8.240 nan 0.000 0.561 168 G N 0.692 109.470 108.800 -0.037 0.000 2.636 168 G HA2 0.324 4.286 3.960 0.003 0.000 0.246 168 G HA3 0.324 4.286 3.960 0.003 0.000 0.246 168 G C -0.614 174.223 174.900 -0.105 0.000 1.216 168 G CA -0.579 44.471 45.100 -0.083 0.000 0.854 168 G HN 0.346 nan 8.290 nan 0.000 0.572 169 D N 0.442 120.796 120.400 -0.077 0.000 2.325 169 D HA 0.175 4.817 4.640 0.003 0.000 0.251 169 D C 0.153 176.428 176.300 -0.041 0.000 1.196 169 D CA 0.312 54.296 54.000 -0.028 0.000 0.866 169 D CB 0.596 41.383 40.800 -0.021 0.000 1.101 169 D HN 0.304 nan 8.370 nan 0.000 0.476 170 H N 1.443 120.516 119.070 0.006 0.000 2.848 170 H HA 0.021 4.579 4.556 0.004 0.000 0.341 170 H C 0.130 175.509 175.328 0.085 0.000 1.060 170 H CA 0.363 56.437 56.048 0.042 0.000 1.444 170 H CB 0.747 30.518 29.762 0.016 0.000 1.446 170 H HN 0.385 nan 8.280 nan 0.000 0.583 171 Y N 2.989 123.284 120.300 -0.008 0.000 3.122 171 Y HA 0.157 4.709 4.550 0.004 0.000 0.399 171 Y C -0.042 175.805 175.900 -0.089 0.000 1.220 171 Y CA -1.290 56.732 58.100 -0.130 0.000 1.277 171 Y CB -0.201 38.074 38.460 -0.308 0.000 1.350 171 Y HN 0.619 nan 8.280 nan 0.000 0.865 172 Y N 1.211 121.171 120.300 -0.568 0.000 2.281 172 Y HA 0.483 5.035 4.550 0.003 0.000 0.337 172 Y C -0.471 175.389 175.900 -0.067 0.000 1.304 172 Y CA -1.309 56.525 58.100 -0.444 0.000 1.465 172 Y CB 0.062 38.155 38.460 -0.611 0.000 1.350 172 Y HN 0.398 nan 8.280 nan 0.000 0.575 173 Q N 2.831 122.845 119.800 0.356 0.000 2.483 173 Q HA 0.550 4.892 4.340 0.003 0.000 0.245 173 Q C -1.786 174.489 176.000 0.458 0.000 0.902 173 Q CA -0.450 55.594 55.803 0.401 0.000 0.767 173 Q CB 0.970 29.966 28.738 0.431 0.000 1.341 173 Q HN 0.867 nan 8.270 nan 0.000 0.453 174 I N -0.768 120.019 120.570 0.361 0.000 3.002 174 I HA 0.700 4.872 4.170 0.003 0.000 0.310 174 I C -0.797 175.481 176.117 0.268 0.000 1.087 174 I CA -1.417 60.039 61.300 0.260 0.000 1.017 174 I CB 2.211 40.268 38.000 0.095 0.000 1.226 174 I HN 0.136 nan 8.210 nan 0.000 0.443 175 V N 3.167 123.212 119.914 0.219 0.000 2.320 175 V HA 0.636 4.758 4.120 0.003 0.000 0.265 175 V C 0.579 176.775 176.094 0.171 0.000 1.048 175 V CA -0.210 62.202 62.300 0.185 0.000 0.865 175 V CB 0.292 32.222 31.823 0.178 0.000 1.043 175 V HN 0.837 nan 8.190 nan 0.000 0.474 176 A N 3.862 126.770 122.820 0.148 0.000 2.324 176 A HA 0.813 5.135 4.320 0.003 0.000 0.330 176 A C 0.167 177.819 177.584 0.114 0.000 1.165 176 A CA -0.453 51.638 52.037 0.091 0.000 0.813 176 A CB 1.128 20.155 19.000 0.045 0.000 1.197 176 A HN 0.607 nan 8.150 nan 0.000 0.484 177 T N 2.004 116.623 114.554 0.107 0.000 2.794 177 T HA 0.472 4.824 4.350 0.003 0.000 0.280 177 T C -0.487 174.104 174.700 -0.183 0.000 0.987 177 T CA -0.325 61.814 62.100 0.064 0.000 0.993 177 T CB 0.895 69.915 68.868 0.253 0.000 0.939 177 T HN 0.679 nan 8.240 nan 0.000 0.449 178 E N 1.886 121.838 120.200 -0.414 0.000 2.238 178 E HA 0.618 4.970 4.350 0.003 0.000 0.267 178 E C -0.908 175.404 176.600 -0.481 0.000 0.887 178 E CA -0.769 55.274 56.400 -0.594 0.000 0.769 178 E CB 2.037 31.022 29.700 -1.191 0.000 1.187 178 E HN 0.794 nan 8.360 nan 0.000 0.416 179 G N 2.212 110.710 108.800 -0.504 0.000 2.542 179 G HA2 0.469 4.431 3.960 0.003 0.000 0.311 179 G HA3 0.469 4.431 3.960 0.003 0.000 0.311 179 G C -2.008 172.896 174.900 0.007 0.000 1.298 179 G CA -0.474 44.469 45.100 -0.262 0.000 0.973 179 G HN 0.406 nan 8.290 nan 0.000 0.487 180 Y N 2.053 122.403 120.300 0.082 0.000 2.373 180 Y HA 0.435 4.987 4.550 0.002 0.000 0.327 180 Y C -0.164 175.912 175.900 0.293 0.000 1.036 180 Y CA -1.742 56.437 58.100 0.131 0.000 1.265 180 Y CB 0.361 38.962 38.460 0.235 0.000 1.108 180 Y HN 0.637 nan 8.280 nan 0.000 0.471 181 F N 2.679 122.523 119.950 -0.176 0.000 2.943 181 F HA -0.248 4.280 4.527 0.002 0.000 0.258 181 F C 0.076 175.910 175.800 0.056 0.000 0.995 181 F CA 1.319 59.248 58.000 -0.118 0.000 0.896 181 F CB -1.624 37.206 39.000 -0.284 0.000 0.821 181 F HN 0.442 nan 8.300 nan 0.000 0.828 182 S N -2.357 113.484 115.700 0.235 0.000 2.595 182 S HA 0.753 5.225 4.470 0.003 0.000 0.270 182 S C -0.320 174.431 174.600 0.250 0.000 1.145 182 S CA -0.615 57.723 58.200 0.230 0.000 0.825 182 S CB 1.795 65.137 63.200 0.236 0.000 1.107 182 S HN 0.761 nan 8.310 nan 0.000 0.461 183 S N 0.032 115.743 115.700 0.018 0.000 2.713 183 S HA 1.005 5.477 4.470 0.003 0.000 0.283 183 S C 0.382 174.506 174.600 -0.792 0.000 1.161 183 S CA -0.169 57.834 58.200 -0.329 0.000 0.999 183 S CB 1.027 64.098 63.200 -0.215 0.000 1.039 183 S HN 2.163 nan 8.310 nan 0.000 0.548 184 G N -0.656 107.195 108.800 -1.581 0.000 2.430 184 G HA2 0.478 4.440 3.960 0.003 0.000 0.300 184 G HA3 0.478 4.440 3.960 0.003 0.000 0.300 184 G C -2.364 171.737 174.900 -1.332 0.000 1.330 184 G CA -0.630 43.510 45.100 -1.601 0.000 0.813 184 G HN 1.137 nan 8.290 nan 0.000 0.487 185 Y N -0.236 119.543 120.300 -0.868 0.000 2.519 185 Y HA 0.755 5.307 4.550 0.003 0.000 0.336 185 Y C -0.768 175.149 175.900 0.027 0.000 1.089 185 Y CA -0.210 57.713 58.100 -0.296 0.000 1.025 185 Y CB 1.961 40.297 38.460 -0.207 0.000 1.318 185 Y HN 1.508 nan 8.280 nan 0.000 0.452 186 A N 5.518 127.958 122.820 -0.633 0.000 2.574 186 A HA 0.814 5.136 4.320 0.003 0.000 0.297 186 A C -1.853 175.322 177.584 -0.682 0.000 1.062 186 A CA -0.911 50.894 52.037 -0.386 0.000 0.686 186 A CB 1.874 20.988 19.000 0.190 0.000 1.285 186 A HN 0.779 nan 8.150 nan 0.000 0.403 187 R N 2.513 122.731 120.500 -0.469 0.000 2.507 187 R HA 0.587 4.929 4.340 0.003 0.000 0.298 187 R C -1.759 174.344 176.300 -0.328 0.000 1.087 187 R CA -0.438 55.424 56.100 -0.397 0.000 0.917 187 R CB 0.668 30.848 30.300 -0.200 0.000 1.173 187 R HN 0.611 nan 8.270 nan 0.000 0.472 188 I N 2.909 123.133 120.570 -0.577 0.000 2.608 188 I HA 0.377 4.549 4.170 0.003 0.000 0.295 188 I C -0.204 175.703 176.117 -0.350 0.000 1.049 188 I CA -0.683 60.365 61.300 -0.420 0.000 1.063 188 I CB 2.312 39.976 38.000 -0.560 0.000 1.248 188 I HN 0.537 nan 8.210 nan 0.000 0.424 189 T N 5.122 119.616 114.554 -0.100 0.000 2.824 189 T HA 0.605 4.957 4.350 0.003 0.000 0.282 189 T C -0.143 174.614 174.700 0.095 0.000 0.993 189 T CA -0.524 61.556 62.100 -0.033 0.000 0.967 189 T CB 2.097 70.968 68.868 0.005 0.000 0.960 189 T HN 0.481 nan 8.240 nan 0.000 0.441 190 V N 0.287 120.251 119.914 0.082 0.000 3.019 190 V HA 1.078 5.200 4.120 0.003 0.000 0.317 190 V C -0.558 175.733 176.094 0.330 0.000 1.094 190 V CA -1.095 61.357 62.300 0.253 0.000 1.000 190 V CB 1.385 33.341 31.823 0.221 0.000 1.060 190 V HN 1.176 nan 8.190 nan 0.000 0.443 191 A N 1.592 124.763 122.820 0.585 0.000 2.604 191 A HA 0.656 4.978 4.320 0.003 0.000 0.295 191 A C -1.551 176.429 177.584 0.660 0.000 1.067 191 A CA -0.391 52.032 52.037 0.644 0.000 0.683 191 A CB 1.752 21.002 19.000 0.417 0.000 1.281 191 A HN 1.009 nan 8.150 nan 0.000 0.407 192 D N 1.712 122.457 120.400 0.574 0.000 2.359 192 D HA 0.357 4.999 4.640 0.003 0.000 0.230 192 D C 0.709 177.086 176.300 0.128 0.000 1.118 192 D CA 0.150 54.246 54.000 0.160 0.000 0.844 192 D CB 1.395 42.186 40.800 -0.015 0.000 1.059 192 D HN 0.778 nan 8.370 nan 0.000 0.493 193 V N 2.164 122.134 119.914 0.094 0.000 3.271 193 V HA 0.547 4.669 4.120 0.003 0.000 0.327 193 V C 0.845 176.955 176.094 0.027 0.000 1.389 193 V CA -0.100 62.242 62.300 0.070 0.000 1.156 193 V CB 0.118 31.990 31.823 0.081 0.000 1.103 193 V HN 0.370 nan 8.190 nan 0.000 0.453 194 G N 0.000 108.795 108.800 -0.008 0.000 5.446 194 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 194 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 194 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925