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 3mfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDTTITQNQ TGYDNGYFYS FWTDAPGTVS MTLHSGGSYS TSWRNTGLFV DATA SEQUENCE AGKGWSTGGR RTVTYNASFN PSGNARLTLY GWTRGPLVSY HIVESWGTYR DATA SEQUENCE PTGTYKGTVT TDGGTYDIYE TWRYNAPSIE GTRTYQQFWS VRQQKRTSGT DATA SEQUENCE ITIGNHFDAW ARAGMNLGSH DYQIMATEGY QSSGSSTVSI SEGG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -1.427 114.272 115.700 -0.001 0.000 1.408 2 S HA 0.083 4.553 4.470 0.000 0.000 0.144 2 S C -0.377 174.218 174.600 -0.008 0.000 0.577 2 S CA 0.342 58.541 58.200 -0.003 0.000 1.608 2 S CB -0.646 62.556 63.200 0.004 0.000 0.879 2 S HN 0.605 nan 8.310 nan 0.000 0.302 3 D N 2.527 122.929 120.400 0.004 0.000 2.406 3 D HA 0.311 4.951 4.640 0.000 0.000 0.234 3 D C 0.001 176.266 176.300 -0.059 0.000 1.196 3 D CA 1.190 55.182 54.000 -0.013 0.000 0.881 3 D CB 0.597 41.422 40.800 0.041 0.000 1.205 3 D HN 0.175 nan 8.370 nan 0.000 0.453 4 T N 1.021 115.505 114.554 -0.116 0.000 2.841 4 T HA 0.445 4.796 4.350 0.000 0.000 0.283 4 T C -0.211 174.375 174.700 -0.190 0.000 1.000 4 T CA -0.681 61.335 62.100 -0.140 0.000 0.977 4 T CB 1.487 70.260 68.868 -0.158 0.000 0.979 4 T HN 0.100 nan 8.240 nan 0.000 0.446 5 T N 4.028 118.483 114.554 -0.165 0.000 2.794 5 T HA 0.677 5.028 4.350 0.000 0.000 0.280 5 T C 0.146 174.709 174.700 -0.228 0.000 0.987 5 T CA -0.618 61.365 62.100 -0.195 0.000 0.993 5 T CB 0.241 69.025 68.868 -0.139 0.000 0.939 5 T HN 0.609 nan 8.240 nan 0.000 0.449 6 I N 0.191 120.560 120.570 -0.335 0.000 2.846 6 I HA 0.765 4.935 4.170 0.000 0.000 0.307 6 I C 0.623 176.408 176.117 -0.553 0.000 1.053 6 I CA -0.993 60.071 61.300 -0.392 0.000 1.050 6 I CB 2.504 40.256 38.000 -0.415 0.000 1.239 6 I HN 0.649 nan 8.210 nan 0.000 0.439 7 T N -0.569 113.740 114.554 -0.407 0.000 3.080 7 T HA 0.202 4.552 4.350 0.000 0.000 0.280 7 T C 0.190 174.881 174.700 -0.014 0.000 0.926 7 T CA -0.149 61.786 62.100 -0.274 0.000 0.883 7 T CB -0.130 68.672 68.868 -0.110 0.000 1.194 7 T HN 0.835 nan 8.240 nan 0.000 0.541 8 Q N 1.334 121.122 119.800 -0.019 0.000 2.342 8 Q HA 0.612 4.953 4.340 0.000 0.000 0.267 8 Q C -1.172 174.987 176.000 0.264 0.000 1.038 8 Q CA -1.027 54.851 55.803 0.125 0.000 0.832 8 Q CB 0.840 29.601 28.738 0.040 0.000 1.323 8 Q HN -0.109 nan 8.270 nan 0.000 0.448 9 N N 3.094 121.929 118.700 0.225 0.000 2.294 9 N HA -0.023 4.717 4.740 0.000 0.000 0.263 9 N C -0.864 174.748 175.510 0.170 0.000 1.281 9 N CA 0.664 53.833 53.050 0.199 0.000 0.846 9 N CB 0.269 38.772 38.487 0.026 0.000 1.061 9 N HN 0.761 nan 8.380 nan 0.000 0.478 10 Q N -1.266 118.641 119.800 0.180 0.000 2.776 10 Q HA 0.513 4.853 4.340 0.000 0.000 0.289 10 Q C -1.482 174.449 176.000 -0.115 0.000 0.912 10 Q CA -1.071 54.761 55.803 0.048 0.000 0.789 10 Q CB 0.939 29.713 28.738 0.061 0.000 1.498 10 Q HN 0.503 nan 8.270 nan 0.000 0.408 11 T N -2.109 112.269 114.554 -0.294 0.000 2.901 11 T HA 0.967 5.318 4.350 0.000 0.000 0.293 11 T C 0.133 174.323 174.700 -0.850 0.000 1.084 11 T CA -0.059 61.611 62.100 -0.717 0.000 1.008 11 T CB 1.954 70.571 68.868 -0.418 0.000 1.170 11 T HN 1.322 nan 8.240 nan 0.000 0.509 12 G N -0.210 107.751 108.800 -1.399 0.000 2.325 12 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 12 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 12 G C -2.428 171.954 174.900 -0.862 0.000 1.274 12 G CA -0.966 43.640 45.100 -0.823 0.000 0.857 12 G HN 0.739 nan 8.290 nan 0.000 0.499 13 Y N 0.200 120.531 120.300 0.052 0.000 2.350 13 Y HA 0.620 5.170 4.550 0.000 0.000 0.338 13 Y C -0.502 175.550 175.900 0.253 0.000 0.961 13 Y CA -0.577 57.631 58.100 0.180 0.000 1.100 13 Y CB 2.564 41.104 38.460 0.134 0.000 1.179 13 Y HN 0.608 nan 8.280 nan 0.000 0.454 14 D N 2.399 123.009 120.400 0.350 0.000 2.696 14 D HA 0.308 4.948 4.640 0.000 0.000 0.251 14 D C -0.428 175.968 176.300 0.161 0.000 1.188 14 D CA -0.296 53.795 54.000 0.152 0.000 0.876 14 D CB 0.595 41.321 40.800 -0.123 0.000 1.334 14 D HN 0.536 nan 8.370 nan 0.000 0.540 15 N N 3.234 122.014 118.700 0.133 0.000 2.708 15 N HA -0.208 4.532 4.740 0.000 0.000 0.249 15 N C 0.876 176.522 175.510 0.227 0.000 1.097 15 N CA 1.506 54.645 53.050 0.148 0.000 0.710 15 N CB -0.959 37.600 38.487 0.120 0.000 1.032 15 N HN 0.985 nan 8.380 nan 0.000 0.551 16 G N -2.058 106.865 108.800 0.205 0.000 2.176 16 G HA2 -0.343 3.617 3.960 0.000 0.000 0.253 16 G HA3 -0.343 3.617 3.960 0.000 0.000 0.253 16 G C -0.265 174.674 174.900 0.065 0.000 0.979 16 G CA 0.548 45.731 45.100 0.138 0.000 0.641 16 G HN 0.489 nan 8.290 nan 0.000 0.530 17 Y N -0.810 119.567 120.300 0.128 0.000 2.446 17 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 17 Y C 0.416 176.400 175.900 0.140 0.000 0.984 17 Y CA -1.379 56.757 58.100 0.060 0.000 1.058 17 Y CB 1.265 39.681 38.460 -0.073 0.000 1.220 17 Y HN 0.173 nan 8.280 nan 0.000 0.455 18 F N 5.170 125.151 119.950 0.053 0.000 2.563 18 F HA 0.242 4.770 4.527 0.001 0.000 0.363 18 F C -0.703 175.036 175.800 -0.102 0.000 1.123 18 F CA -0.435 57.427 58.000 -0.230 0.000 1.307 18 F CB 0.085 38.934 39.000 -0.252 0.000 1.115 18 F HN 0.409 nan 8.300 nan 0.000 0.592 19 Y N 2.197 121.740 120.300 -1.262 0.000 2.553 19 Y HA 0.659 5.210 4.550 0.000 0.000 0.347 19 Y C -1.287 173.864 175.900 -1.249 0.000 1.019 19 Y CA -1.287 56.237 58.100 -0.959 0.000 1.032 19 Y CB 1.312 39.465 38.460 -0.512 0.000 1.284 19 Y HN 0.587 nan 8.280 nan 0.000 0.466 20 S N 2.966 118.254 115.700 -0.688 0.000 2.541 20 S HA 0.743 5.214 4.470 0.000 0.000 0.280 20 S C -2.196 172.384 174.600 -0.032 0.000 1.112 20 S CA -0.545 57.357 58.200 -0.497 0.000 0.925 20 S CB 0.984 63.845 63.200 -0.564 0.000 1.067 20 S HN 0.734 nan 8.310 nan 0.000 0.479 21 F N 4.673 124.582 119.950 -0.068 0.000 2.562 21 F HA 0.735 5.263 4.527 0.001 0.000 0.319 21 F C -1.721 174.178 175.800 0.166 0.000 1.154 21 F CA -0.568 57.462 58.000 0.050 0.000 0.931 21 F CB 1.172 40.193 39.000 0.034 0.000 1.198 21 F HN 0.752 nan 8.300 nan 0.000 0.444 22 W N 6.581 127.528 121.300 -0.590 0.000 3.097 22 W HA 0.609 5.270 4.660 0.001 0.000 0.335 22 W C -1.727 174.520 176.519 -0.453 0.000 1.114 22 W CA -0.470 56.640 57.345 -0.392 0.000 1.231 22 W CB 2.093 31.483 29.460 -0.117 0.000 1.388 22 W HN 0.716 nan 8.180 nan 0.000 0.485 23 T N 3.150 117.016 114.554 -1.146 0.000 2.868 23 T HA 0.201 4.551 4.350 0.000 0.000 0.306 23 T C -0.266 173.625 174.700 -1.348 0.000 1.224 23 T CA -0.263 61.243 62.100 -0.990 0.000 1.012 23 T CB 1.304 69.891 68.868 -0.469 0.000 1.221 23 T HN 0.520 nan 8.240 nan 0.000 0.499 24 D N 1.112 120.993 120.400 -0.864 0.000 2.363 24 D HA 0.341 4.981 4.640 0.000 0.000 0.214 24 D C 0.419 176.603 176.300 -0.194 0.000 1.093 24 D CA -0.188 53.533 54.000 -0.465 0.000 0.837 24 D CB 0.248 40.960 40.800 -0.145 0.000 0.948 24 D HN 0.512 nan 8.370 nan 0.000 0.507 25 A N 1.401 124.120 122.820 -0.168 0.000 3.204 25 A HA 0.466 4.786 4.320 0.000 0.000 0.327 25 A C -2.676 174.879 177.584 -0.047 0.000 0.998 25 A CA -1.218 50.786 52.037 -0.056 0.000 0.891 25 A CB 0.355 19.364 19.000 0.015 0.000 1.061 25 A HN -0.028 nan 8.150 nan 0.000 0.478 26 P HA 0.274 nan 4.420 nan 0.000 0.265 26 P C 1.095 178.399 177.300 0.007 0.000 1.193 26 P CA 1.909 64.997 63.100 -0.021 0.000 0.765 26 P CB 0.902 32.585 31.700 -0.028 0.000 0.823 27 G N 2.259 111.075 108.800 0.027 0.000 2.194 27 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 27 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 27 G C 0.657 175.575 174.900 0.031 0.000 0.987 27 G CA 0.478 45.590 45.100 0.021 0.000 0.635 27 G HN 0.739 nan 8.290 nan 0.000 0.520 28 T N -2.653 111.928 114.554 0.045 0.000 3.044 28 T HA 0.607 4.957 4.350 0.000 0.000 0.260 28 T C 0.382 175.135 174.700 0.088 0.000 1.019 28 T CA 0.678 62.817 62.100 0.065 0.000 0.921 28 T CB 1.237 70.153 68.868 0.079 0.000 1.053 28 T HN 1.596 nan 8.240 nan 0.000 0.533 29 V N 1.463 121.419 119.914 0.070 0.000 3.048 29 V HA 0.777 4.897 4.120 0.000 0.000 0.303 29 V C -1.619 174.552 176.094 0.128 0.000 1.214 29 V CA -0.052 62.274 62.300 0.044 0.000 0.984 29 V CB 2.258 33.950 31.823 -0.218 0.000 1.054 29 V HN 0.708 nan 8.190 nan 0.000 0.430 30 S N 6.233 121.976 115.700 0.072 0.000 2.618 30 S HA 0.838 5.309 4.470 0.000 0.000 0.277 30 S C -0.944 173.621 174.600 -0.059 0.000 1.138 30 S CA -0.783 57.377 58.200 -0.067 0.000 0.844 30 S CB 2.095 65.237 63.200 -0.097 0.000 1.127 30 S HN 1.306 nan 8.310 nan 0.000 0.474 31 M N 1.767 121.192 119.600 -0.291 0.000 2.327 31 M HA 0.502 4.982 4.480 0.000 0.000 0.298 31 M C -1.709 174.453 176.300 -0.230 0.000 1.065 31 M CA -0.110 55.091 55.300 -0.166 0.000 0.916 31 M CB 2.171 34.651 32.600 -0.200 0.000 1.630 31 M HN 0.829 nan 8.290 nan 0.000 0.442 32 T N 5.759 120.214 114.554 -0.166 0.000 2.770 32 T HA 0.530 4.880 4.350 0.000 0.000 0.283 32 T C -0.535 173.885 174.700 -0.468 0.000 0.988 32 T CA -0.517 61.414 62.100 -0.283 0.000 0.957 32 T CB 0.774 69.518 68.868 -0.207 0.000 0.930 32 T HN 0.578 nan 8.240 nan 0.000 0.443 33 L N 5.394 126.360 121.223 -0.428 0.000 2.260 33 L HA 0.445 4.785 4.340 0.000 0.000 0.289 33 L C 0.586 177.262 176.870 -0.324 0.000 1.057 33 L CA -0.886 53.719 54.840 -0.392 0.000 0.811 33 L CB 0.319 42.128 42.059 -0.418 0.000 1.184 33 L HN 0.584 nan 8.230 nan 0.000 0.429 34 H N 0.997 120.045 119.070 -0.037 0.000 2.669 34 H HA 0.386 4.942 4.556 0.000 0.000 0.318 34 H C 0.057 175.366 175.328 -0.031 0.000 1.429 34 H CA -0.995 55.032 56.048 -0.034 0.000 1.460 34 H CB 1.062 30.804 29.762 -0.032 0.000 1.784 34 H HN 0.460 nan 8.280 nan 0.000 0.750 35 S N -0.351 115.427 115.700 0.131 0.000 2.559 35 S HA 0.221 4.691 4.470 0.000 0.000 0.282 35 S C 1.213 175.841 174.600 0.047 0.000 1.336 35 S CA 0.438 58.681 58.200 0.072 0.000 1.037 35 S CB 0.157 63.388 63.200 0.052 0.000 0.853 35 S HN 0.947 nan 8.310 nan 0.000 0.523 36 G N 2.210 111.054 108.800 0.073 0.000 2.596 36 G HA2 -0.243 3.717 3.960 0.000 0.000 0.295 36 G HA3 -0.243 3.717 3.960 0.000 0.000 0.295 36 G C 0.655 175.386 174.900 -0.283 0.000 1.240 36 G CA 0.016 45.150 45.100 0.057 0.000 0.985 36 G HN 1.458 nan 8.290 nan 0.000 0.555 37 G N -0.053 108.279 108.800 -0.779 0.000 3.496 37 G HA2 0.492 4.452 3.960 0.000 0.000 0.273 37 G HA3 0.492 4.452 3.960 0.000 0.000 0.273 37 G C 0.314 174.998 174.900 -0.360 0.000 1.279 37 G CA 1.221 45.603 45.100 -1.197 0.000 1.041 37 G HN 0.909 nan 8.290 nan 0.000 0.539 38 S N -0.323 115.296 115.700 -0.134 0.000 2.537 38 S HA 0.772 5.242 4.470 0.000 0.000 0.301 38 S C -0.906 173.792 174.600 0.164 0.000 1.092 38 S CA -0.563 57.653 58.200 0.026 0.000 1.048 38 S CB 1.313 64.546 63.200 0.055 0.000 1.053 38 S HN 0.523 nan 8.310 nan 0.000 0.501 39 Y N -1.382 118.972 120.300 0.090 0.000 2.670 39 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 39 Y C -0.838 175.114 175.900 0.087 0.000 1.185 39 Y CA -1.039 57.015 58.100 -0.077 0.000 1.053 39 Y CB 0.654 39.047 38.460 -0.112 0.000 1.298 39 Y HN 0.454 nan 8.280 nan 0.000 0.459 40 S N 0.539 116.271 115.700 0.053 0.000 2.600 40 S HA 0.815 5.285 4.470 0.000 0.000 0.300 40 S C -0.820 173.954 174.600 0.290 0.000 1.087 40 S CA -0.418 57.885 58.200 0.173 0.000 0.965 40 S CB 1.880 65.230 63.200 0.249 0.000 1.089 40 S HN 0.962 nan 8.310 nan 0.000 0.496 41 T N -1.380 113.376 114.554 0.338 0.000 2.916 41 T HA 0.819 5.169 4.350 0.000 0.000 0.292 41 T C -0.754 174.137 174.700 0.319 0.000 1.055 41 T CA -0.796 61.518 62.100 0.357 0.000 1.009 41 T CB 1.756 70.921 68.868 0.495 0.000 1.118 41 T HN 0.422 nan 8.240 nan 0.000 0.497 42 S N 0.958 116.815 115.700 0.260 0.000 2.572 42 S HA 0.742 5.212 4.470 0.000 0.000 0.274 42 S C -1.977 172.759 174.600 0.227 0.000 1.150 42 S CA -0.955 57.335 58.200 0.150 0.000 0.944 42 S CB 0.643 63.861 63.200 0.030 0.000 1.071 42 S HN 0.940 nan 8.310 nan 0.000 0.479 43 W N 3.121 124.389 121.300 -0.053 0.000 3.127 43 W HA 0.860 5.521 4.660 0.001 0.000 0.330 43 W C -1.104 175.416 176.519 0.001 0.000 1.187 43 W CA -1.010 56.296 57.345 -0.066 0.000 1.198 43 W CB 0.979 30.368 29.460 -0.119 0.000 1.408 43 W HN 0.677 nan 8.180 nan 0.000 0.529 44 R N 2.580 123.169 120.500 0.148 0.000 2.510 44 R HA 0.325 4.666 4.340 0.000 0.000 0.294 44 R C -0.665 175.701 176.300 0.110 0.000 1.056 44 R CA -0.675 55.455 56.100 0.050 0.000 0.918 44 R CB 0.386 30.686 30.300 0.001 0.000 1.187 44 R HN 0.767 nan 8.270 nan 0.000 0.437 45 N N 1.168 119.937 118.700 0.115 0.000 2.705 45 N HA -0.252 4.488 4.740 0.000 0.000 0.255 45 N C -0.624 174.960 175.510 0.123 0.000 1.008 45 N CA 1.309 54.419 53.050 0.100 0.000 0.742 45 N CB -0.458 38.060 38.487 0.051 0.000 0.906 45 N HN 0.635 nan 8.380 nan 0.000 0.541 46 T N -1.855 112.826 114.554 0.211 0.000 2.810 46 T HA 0.626 4.977 4.350 0.000 0.000 0.277 46 T C 1.338 176.110 174.700 0.120 0.000 0.973 46 T CA 0.014 62.233 62.100 0.199 0.000 0.949 46 T CB 1.183 70.246 68.868 0.325 0.000 1.075 46 T HN 0.337 nan 8.240 nan 0.000 0.537 47 G N 0.255 109.133 108.800 0.131 0.000 3.223 47 G HA2 0.448 4.409 3.960 0.000 0.000 0.198 47 G HA3 0.448 4.409 3.960 0.000 0.000 0.198 47 G C -0.773 174.285 174.900 0.263 0.000 1.980 47 G CA -0.217 44.967 45.100 0.140 0.000 0.828 47 G HN 0.598 nan 8.290 nan 0.000 0.680 48 L N 0.747 122.147 121.223 0.296 0.000 2.329 48 L HA 0.754 5.094 4.340 0.000 0.000 0.279 48 L C -1.169 175.886 176.870 0.308 0.000 1.014 48 L CA -1.041 54.002 54.840 0.339 0.000 0.814 48 L CB 1.502 43.806 42.059 0.408 0.000 1.257 48 L HN 0.467 nan 8.230 nan 0.000 0.424 49 F N 3.539 123.552 119.950 0.105 0.000 2.645 49 F HA 0.876 5.404 4.527 0.001 0.000 0.310 49 F C -1.781 174.026 175.800 0.012 0.000 1.102 49 F CA -1.107 56.909 58.000 0.026 0.000 0.952 49 F CB 1.426 40.307 39.000 -0.198 0.000 1.326 49 F HN 0.142 nan 8.300 nan 0.000 0.456 50 V N 1.945 121.967 119.914 0.179 0.000 2.733 50 V HA 0.910 5.030 4.120 0.000 0.000 0.306 50 V C -0.769 175.382 176.094 0.096 0.000 1.084 50 V CA -0.386 61.899 62.300 -0.026 0.000 0.905 50 V CB 1.248 32.939 31.823 -0.220 0.000 1.010 50 V HN 1.341 nan 8.190 nan 0.000 0.424 51 A N 2.882 125.772 122.820 0.117 0.000 2.486 51 A HA 1.069 5.389 4.320 0.000 0.000 0.300 51 A C -0.193 177.295 177.584 -0.160 0.000 1.048 51 A CA 0.006 52.081 52.037 0.063 0.000 0.696 51 A CB 2.203 21.355 19.000 0.253 0.000 1.278 51 A HN 1.771 nan 8.150 nan 0.000 0.405 52 G N 0.462 109.034 108.800 -0.381 0.000 2.349 52 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 52 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 52 G C -1.737 172.902 174.900 -0.436 0.000 1.380 52 G CA -0.747 43.965 45.100 -0.647 0.000 0.811 52 G HN 0.678 nan 8.290 nan 0.000 0.519 53 K N -0.824 119.454 120.400 -0.204 0.000 2.328 53 K HA 0.807 5.128 4.320 0.000 0.000 0.246 53 K C 0.277 176.893 176.600 0.027 0.000 0.955 53 K CA -0.023 56.240 56.287 -0.040 0.000 0.817 53 K CB 2.288 34.795 32.500 0.011 0.000 1.208 53 K HN 1.157 nan 8.250 nan 0.000 0.432 54 G N 0.825 109.611 108.800 -0.024 0.000 2.600 54 G HA2 0.136 4.096 3.960 0.000 0.000 0.072 54 G HA3 0.136 4.096 3.960 0.000 0.000 0.072 54 G C -1.778 172.845 174.900 -0.462 0.000 1.051 54 G CA -0.652 44.235 45.100 -0.355 0.000 1.230 54 G HN 0.480 nan 8.290 nan 0.000 0.547 55 W N 1.257 122.775 121.300 0.364 0.000 3.022 55 W HA 0.462 5.123 4.660 0.001 0.000 0.335 55 W C 1.112 177.561 176.519 -0.117 0.000 1.133 55 W CA 0.094 57.554 57.345 0.192 0.000 1.219 55 W CB 1.962 31.499 29.460 0.128 0.000 1.409 55 W HN 0.698 nan 8.180 nan 0.000 0.507 56 S N 0.216 115.825 115.700 -0.152 0.000 2.453 56 S HA -0.029 4.441 4.470 0.000 0.000 0.231 56 S C 0.603 175.104 174.600 -0.166 0.000 1.005 56 S CA 0.858 58.665 58.200 -0.654 0.000 0.949 56 S CB -0.136 62.826 63.200 -0.397 0.000 0.774 56 S HN 0.332 nan 8.310 nan 0.000 0.510 57 T N 2.053 116.639 114.554 0.054 0.000 2.833 57 T HA 0.643 4.993 4.350 0.000 0.000 0.297 57 T C 0.343 175.106 174.700 0.105 0.000 1.015 57 T CA -0.495 61.654 62.100 0.081 0.000 0.963 57 T CB 1.337 70.244 68.868 0.065 0.000 0.955 57 T HN 0.385 nan 8.240 nan 0.000 0.449 58 G N 1.453 110.320 108.800 0.112 0.000 2.599 58 G HA2 0.683 4.643 3.960 0.000 0.000 0.264 58 G HA3 0.683 4.643 3.960 0.000 0.000 0.264 58 G C 0.182 174.914 174.900 -0.279 0.000 1.200 58 G CA 0.020 45.121 45.100 0.002 0.000 0.896 58 G HN 0.980 nan 8.290 nan 0.000 0.536 59 G N -1.204 107.382 108.800 -0.357 0.000 2.494 59 G HA2 0.336 4.296 3.960 0.000 0.000 0.308 59 G HA3 0.336 4.296 3.960 0.000 0.000 0.308 59 G C 0.252 175.008 174.900 -0.241 0.000 1.263 59 G CA -0.741 44.158 45.100 -0.333 0.000 0.840 59 G HN 0.478 nan 8.290 nan 0.000 0.479 60 R N 0.268 120.648 120.500 -0.201 0.000 2.313 60 R HA 0.091 4.431 4.340 0.000 0.000 0.199 60 R C 0.896 176.999 176.300 -0.327 0.000 0.958 60 R CA -0.086 55.830 56.100 -0.308 0.000 1.047 60 R CB -0.117 30.080 30.300 -0.172 0.000 0.955 60 R HN 0.541 nan 8.270 nan 0.000 0.481 61 R N 1.171 121.481 120.500 -0.317 0.000 2.500 61 R HA -0.029 4.311 4.340 0.000 0.000 0.281 61 R C -0.600 175.544 176.300 -0.260 0.000 0.953 61 R CA 0.404 56.321 56.100 -0.304 0.000 1.108 61 R CB -0.224 29.806 30.300 -0.451 0.000 0.901 61 R HN -0.256 nan 8.270 nan 0.000 0.410 62 T N 3.231 117.680 114.554 -0.175 0.000 2.870 62 T HA 0.335 4.686 4.350 0.000 0.000 0.300 62 T C 0.287 174.956 174.700 -0.052 0.000 0.989 62 T CA -0.423 61.613 62.100 -0.106 0.000 1.139 62 T CB 0.957 69.785 68.868 -0.066 0.000 0.920 62 T HN 0.540 nan 8.240 nan 0.000 0.537 63 V N 1.055 120.981 119.914 0.020 0.000 3.001 63 V HA 0.913 5.033 4.120 0.000 0.000 0.314 63 V C -0.368 175.844 176.094 0.196 0.000 1.099 63 V CA -0.809 61.574 62.300 0.138 0.000 0.989 63 V CB 2.359 34.313 31.823 0.219 0.000 1.040 63 V HN 0.766 nan 8.190 nan 0.000 0.434 64 T N 3.084 117.780 114.554 0.238 0.000 2.886 64 T HA 0.766 5.116 4.350 0.000 0.000 0.292 64 T C -1.200 173.655 174.700 0.260 0.000 1.012 64 T CA -0.259 61.960 62.100 0.197 0.000 0.982 64 T CB 1.327 70.256 68.868 0.101 0.000 1.018 64 T HN 1.112 nan 8.240 nan 0.000 0.451 65 Y N 1.040 121.406 120.300 0.110 0.000 2.605 65 Y HA 0.877 5.427 4.550 0.000 0.000 0.343 65 Y C -0.977 174.962 175.900 0.065 0.000 1.036 65 Y CA -1.265 56.892 58.100 0.096 0.000 1.065 65 Y CB 1.625 40.152 38.460 0.113 0.000 1.288 65 Y HN 0.512 nan 8.280 nan 0.000 0.481 66 N N 0.975 119.716 118.700 0.068 0.000 2.287 66 N HA 0.771 5.511 4.740 0.000 0.000 0.289 66 N C -2.039 173.552 175.510 0.136 0.000 1.066 66 N CA -0.234 52.808 53.050 -0.014 0.000 0.841 66 N CB 2.372 40.837 38.487 -0.036 0.000 1.599 66 N HN 1.170 nan 8.380 nan 0.000 0.476 67 A N 1.269 124.179 122.820 0.149 0.000 2.549 67 A HA 0.695 5.016 4.320 0.000 0.000 0.297 67 A C -1.173 176.500 177.584 0.149 0.000 1.061 67 A CA -0.640 51.496 52.037 0.165 0.000 0.690 67 A CB 1.261 20.405 19.000 0.239 0.000 1.287 67 A HN 0.474 nan 8.150 nan 0.000 0.402 68 S N 1.022 116.804 115.700 0.137 0.000 2.422 68 S HA 0.593 5.063 4.470 0.000 0.000 0.308 68 S C -1.199 173.561 174.600 0.265 0.000 1.097 68 S CA -0.086 58.203 58.200 0.149 0.000 1.099 68 S CB 0.147 63.395 63.200 0.080 0.000 0.976 68 S HN 0.639 nan 8.310 nan 0.000 0.471 69 F N 4.556 124.558 119.950 0.088 0.000 2.513 69 F HA 0.463 4.991 4.527 0.001 0.000 0.358 69 F C -0.501 175.366 175.800 0.112 0.000 1.118 69 F CA -0.994 57.087 58.000 0.135 0.000 1.037 69 F CB 0.713 39.801 39.000 0.147 0.000 1.276 69 F HN 0.434 nan 8.300 nan 0.000 0.446 70 N N 7.566 126.131 118.700 -0.225 0.000 2.813 70 N HA 0.233 4.974 4.740 0.000 0.000 0.282 70 N C -2.966 172.341 175.510 -0.338 0.000 1.748 70 N CA -1.037 51.854 53.050 -0.265 0.000 0.860 70 N CB 1.226 39.625 38.487 -0.148 0.000 1.204 70 N HN 0.297 nan 8.380 nan 0.000 0.490 71 P HA 0.203 nan 4.420 nan 0.000 0.280 71 P C -0.339 176.896 177.300 -0.109 0.000 1.244 71 P CA -0.241 62.768 63.100 -0.151 0.000 0.784 71 P CB 1.032 32.652 31.700 -0.133 0.000 0.913 72 S N 1.987 117.647 115.700 -0.068 0.000 2.695 72 S HA 0.626 5.096 4.470 0.000 0.000 0.275 72 S C 0.652 175.300 174.600 0.079 0.000 1.203 72 S CA 0.169 58.351 58.200 -0.029 0.000 1.061 72 S CB -0.264 62.893 63.200 -0.072 0.000 1.152 72 S HN 0.953 nan 8.310 nan 0.000 0.495 73 G N 2.983 111.842 108.800 0.099 0.000 2.337 73 G HA2 -0.153 3.808 3.960 0.000 0.000 0.197 73 G HA3 -0.153 3.808 3.960 0.000 0.000 0.197 73 G C -0.958 174.091 174.900 0.249 0.000 1.238 73 G CA -1.036 44.164 45.100 0.166 0.000 1.119 73 G HN 0.496 nan 8.290 nan 0.000 0.514 74 N N 1.700 120.595 118.700 0.325 0.000 2.401 74 N HA 0.674 5.414 4.740 0.000 0.000 0.255 74 N C 0.037 175.753 175.510 0.343 0.000 1.110 74 N CA 0.949 54.234 53.050 0.392 0.000 0.949 74 N CB 0.614 39.378 38.487 0.460 0.000 1.110 74 N HN 1.573 nan 8.380 nan 0.000 0.490 75 A N 3.499 126.545 122.820 0.377 0.000 2.610 75 A HA 0.770 5.090 4.320 0.000 0.000 0.291 75 A C -1.003 176.916 177.584 0.559 0.000 1.086 75 A CA -0.802 51.461 52.037 0.376 0.000 0.677 75 A CB 1.415 20.700 19.000 0.476 0.000 1.278 75 A HN 0.636 nan 8.150 nan 0.000 0.414 76 R N -0.416 120.355 120.500 0.451 0.000 2.725 76 R HA 0.611 4.951 4.340 0.000 0.000 0.277 76 R C -1.882 174.411 176.300 -0.011 0.000 0.987 76 R CA -0.858 55.442 56.100 0.334 0.000 0.901 76 R CB 2.247 32.709 30.300 0.270 0.000 1.207 76 R HN 0.554 nan 8.270 nan 0.000 0.463 77 L N 1.903 122.900 121.223 -0.377 0.000 2.294 77 L HA 0.510 4.851 4.340 0.000 0.000 0.283 77 L C -0.871 175.910 176.870 -0.148 0.000 1.015 77 L CA 0.255 54.814 54.840 -0.469 0.000 0.831 77 L CB 1.520 43.048 42.059 -0.884 0.000 1.217 77 L HN 0.822 nan 8.230 nan 0.000 0.420 78 T N 2.799 117.320 114.554 -0.055 0.000 2.916 78 T HA 0.415 4.765 4.350 0.000 0.000 0.305 78 T C -0.980 173.750 174.700 0.050 0.000 1.119 78 T CA -0.810 61.322 62.100 0.052 0.000 1.008 78 T CB 1.401 70.366 68.868 0.161 0.000 1.129 78 T HN 0.488 nan 8.240 nan 0.000 0.480 79 L N 3.807 125.076 121.223 0.078 0.000 2.268 79 L HA 0.496 4.836 4.340 0.000 0.000 0.289 79 L C -1.452 175.529 176.870 0.186 0.000 1.064 79 L CA -0.526 54.400 54.840 0.145 0.000 0.824 79 L CB -0.236 41.893 42.059 0.116 0.000 1.202 79 L HN 0.930 nan 8.230 nan 0.000 0.433 80 Y N 4.510 124.774 120.300 -0.060 0.000 2.429 80 Y HA 0.747 5.297 4.550 0.001 0.000 0.342 80 Y C -0.038 175.540 175.900 -0.537 0.000 1.004 80 Y CA -0.213 57.649 58.100 -0.398 0.000 1.075 80 Y CB 2.002 40.278 38.460 -0.307 0.000 1.214 80 Y HN 0.656 nan 8.280 nan 0.000 0.455 81 G N 2.765 110.482 108.800 -1.805 0.000 2.600 81 G HA2 0.440 4.401 3.960 0.000 0.000 0.293 81 G HA3 0.440 4.401 3.960 0.000 0.000 0.293 81 G C -2.554 171.277 174.900 -1.781 0.000 1.408 81 G CA -0.943 43.228 45.100 -1.549 0.000 0.782 81 G HN 0.616 nan 8.290 nan 0.000 0.482 82 W N -0.114 120.632 121.300 -0.923 0.000 2.936 82 W HA 0.664 5.325 4.660 0.001 0.000 0.338 82 W C 0.221 176.510 176.519 -0.384 0.000 1.121 82 W CA -0.412 56.500 57.345 -0.721 0.000 1.209 82 W CB 2.672 31.625 29.460 -0.846 0.000 1.420 82 W HN 0.746 nan 8.180 nan 0.000 0.516 83 T N -0.680 113.798 114.554 -0.126 0.000 2.916 83 T HA 0.802 5.152 4.350 0.000 0.000 0.292 83 T C -0.608 173.985 174.700 -0.178 0.000 1.064 83 T CA -1.196 60.778 62.100 -0.210 0.000 1.011 83 T CB 1.960 70.597 68.868 -0.385 0.000 1.152 83 T HN 0.463 nan 8.240 nan 0.000 0.510 84 R N -0.173 120.221 120.500 -0.177 0.000 2.832 84 R HA 0.665 5.006 4.340 0.000 0.000 0.271 84 R C 0.531 176.749 176.300 -0.137 0.000 0.996 84 R CA -0.737 55.271 56.100 -0.153 0.000 0.977 84 R CB 1.400 31.618 30.300 -0.137 0.000 1.168 84 R HN 1.235 nan 8.270 nan 0.000 0.482 85 G N 2.744 111.478 108.800 -0.110 0.000 2.372 85 G HA2 -0.188 3.772 3.960 0.000 0.000 0.290 85 G HA3 -0.188 3.772 3.960 0.000 0.000 0.290 85 G C -2.113 172.732 174.900 -0.090 0.000 0.965 85 G CA -0.462 44.588 45.100 -0.085 0.000 1.263 85 G HN 0.440 nan 8.290 nan 0.000 0.498 86 P HA 0.550 nan 4.420 nan 0.000 0.283 86 P C -0.164 177.049 177.300 -0.145 0.000 1.271 86 P CA -1.183 61.858 63.100 -0.098 0.000 0.841 86 P CB 1.733 33.384 31.700 -0.081 0.000 1.122 87 L N 2.136 123.281 121.223 -0.130 0.000 2.361 87 L HA 0.298 4.638 4.340 0.000 0.000 0.278 87 L C -0.787 175.952 176.870 -0.218 0.000 1.113 87 L CA 0.227 54.968 54.840 -0.165 0.000 0.849 87 L CB -0.098 41.867 42.059 -0.157 0.000 1.155 87 L HN 0.081 nan 8.230 nan 0.000 0.452 88 V N 4.015 123.753 119.914 -0.293 0.000 2.932 88 V HA 0.519 4.639 4.120 0.000 0.000 0.307 88 V C -0.535 175.169 176.094 -0.650 0.000 1.147 88 V CA -0.626 61.371 62.300 -0.505 0.000 0.951 88 V CB 2.096 33.481 31.823 -0.731 0.000 1.031 88 V HN 0.792 nan 8.190 nan 0.000 0.426 89 S N 2.928 118.070 115.700 -0.931 0.000 2.532 89 S HA 0.884 5.355 4.470 0.000 0.000 0.301 89 S C -1.280 172.684 174.600 -1.060 0.000 1.083 89 S CA -0.436 56.858 58.200 -1.510 0.000 1.025 89 S CB 1.292 63.148 63.200 -2.241 0.000 1.056 89 S HN 0.859 nan 8.310 nan 0.000 0.494 90 Y N 0.905 120.562 120.300 -1.071 0.000 2.545 90 Y HA 0.813 5.363 4.550 0.001 0.000 0.348 90 Y C -1.275 174.207 175.900 -0.696 0.000 1.002 90 Y CA -1.139 56.525 58.100 -0.727 0.000 1.039 90 Y CB 0.895 39.153 38.460 -0.336 0.000 1.271 90 Y HN 0.673 nan 8.280 nan 0.000 0.467 91 H N 2.738 121.634 119.070 -0.291 0.000 2.924 91 H HA 0.507 5.063 4.556 0.000 0.000 0.333 91 H C -1.388 174.074 175.328 0.224 0.000 0.979 91 H CA -0.978 55.001 56.048 -0.115 0.000 1.326 91 H CB 1.572 31.078 29.762 -0.427 0.000 1.600 91 H HN 0.767 nan 8.280 nan 0.000 0.520 92 I N 3.590 124.379 120.570 0.364 0.000 2.310 92 I HA 0.191 4.361 4.170 0.000 0.000 0.287 92 I C -0.347 175.934 176.117 0.273 0.000 1.073 92 I CA -0.658 60.785 61.300 0.239 0.000 1.216 92 I CB 0.683 38.590 38.000 -0.155 0.000 1.415 92 I HN 0.279 nan 8.210 nan 0.000 0.480 93 V N 6.910 127.077 119.914 0.421 0.000 2.385 93 V HA 0.176 4.296 4.120 0.000 0.000 0.269 93 V C 1.012 177.386 176.094 0.467 0.000 1.043 93 V CA -0.276 62.277 62.300 0.421 0.000 0.906 93 V CB 1.017 33.130 31.823 0.483 0.000 0.995 93 V HN 0.663 nan 8.190 nan 0.000 0.467 94 E N 1.984 122.370 120.200 0.310 0.000 2.166 94 E HA 0.131 4.481 4.350 0.000 0.000 0.192 94 E C 0.775 177.505 176.600 0.218 0.000 0.967 94 E CA 0.453 57.021 56.400 0.280 0.000 0.840 94 E CB 0.859 30.646 29.700 0.144 0.000 0.795 94 E HN 0.597 nan 8.360 nan 0.000 0.470 95 S N -0.972 114.812 115.700 0.141 0.000 2.638 95 S HA 0.587 5.057 4.470 0.000 0.000 0.274 95 S C -1.994 172.798 174.600 0.319 0.000 1.157 95 S CA -0.863 57.348 58.200 0.018 0.000 0.826 95 S CB 0.857 64.011 63.200 -0.077 0.000 1.139 95 S HN 0.212 nan 8.310 nan 0.000 0.474 96 W N 0.193 121.707 121.300 0.357 0.000 3.025 96 W HA 0.805 5.465 4.660 0.001 0.000 0.343 96 W C 0.037 176.806 176.519 0.417 0.000 1.246 96 W CA -0.485 57.104 57.345 0.407 0.000 1.178 96 W CB 0.158 29.765 29.460 0.246 0.000 1.463 96 W HN 0.812 nan 8.180 nan 0.000 0.578 97 G N 0.254 109.381 108.800 0.544 0.000 3.411 97 G HA2 0.277 4.237 3.960 0.000 0.000 0.186 97 G HA3 0.277 4.237 3.960 0.000 0.000 0.186 97 G C 0.560 175.621 174.900 0.267 0.000 1.766 97 G CA 0.423 45.689 45.100 0.277 0.000 0.971 97 G HN 0.584 nan 8.290 nan 0.000 0.590 98 T N -0.095 114.537 114.554 0.130 0.000 2.803 98 T HA -0.017 4.333 4.350 0.000 0.000 0.269 98 T C -0.014 174.513 174.700 -0.289 0.000 1.052 98 T CA 1.321 63.329 62.100 -0.153 0.000 1.136 98 T CB -0.278 68.371 68.868 -0.364 0.000 0.864 98 T HN 0.211 nan 8.240 nan 0.000 0.467 99 Y N 0.447 120.897 120.300 0.250 0.000 2.350 99 Y HA 0.512 5.062 4.550 0.000 0.000 0.338 99 Y C 0.254 176.152 175.900 -0.004 0.000 0.961 99 Y CA -1.589 56.580 58.100 0.114 0.000 1.100 99 Y CB 1.123 39.618 38.460 0.058 0.000 1.179 99 Y HN -0.164 nan 8.280 nan 0.000 0.454 100 R N 5.579 125.987 120.500 -0.154 0.000 2.202 100 R HA 0.384 4.724 4.340 0.000 0.000 0.334 100 R C -2.568 173.435 176.300 -0.495 0.000 1.036 100 R CA -1.731 53.905 56.100 -0.773 0.000 0.878 100 R CB 0.524 30.237 30.300 -0.977 0.000 1.067 100 R HN 0.402 nan 8.270 nan 0.000 0.457 101 P HA 0.038 nan 4.420 nan 0.000 0.268 101 P C -0.790 176.037 177.300 -0.789 0.000 1.205 101 P CA 0.031 62.783 63.100 -0.581 0.000 0.771 101 P CB 1.269 32.625 31.700 -0.573 0.000 0.858 102 T N -0.997 112.973 114.554 -0.972 0.000 2.696 102 T HA 0.832 5.182 4.350 0.000 0.000 0.291 102 T C -0.118 173.865 174.700 -1.196 0.000 1.095 102 T CA -0.235 61.015 62.100 -1.417 0.000 1.026 102 T CB 1.818 70.162 68.868 -0.874 0.000 1.390 102 T HN 0.619 nan 8.240 nan 0.000 0.513 103 G N -0.259 107.944 108.800 -0.995 0.000 2.474 103 G HA2 0.488 4.448 3.960 0.000 0.000 0.234 103 G HA3 0.488 4.448 3.960 0.000 0.000 0.234 103 G C -1.092 173.833 174.900 0.042 0.000 1.204 103 G CA -0.441 44.450 45.100 -0.349 0.000 0.939 103 G HN 0.871 nan 8.290 nan 0.000 0.491 104 T N 1.285 115.932 114.554 0.154 0.000 2.752 104 T HA 0.313 4.664 4.350 0.000 0.000 0.295 104 T C -0.531 174.357 174.700 0.314 0.000 0.923 104 T CA 0.281 62.509 62.100 0.214 0.000 1.112 104 T CB 0.270 69.234 68.868 0.161 0.000 0.884 104 T HN 0.421 nan 8.240 nan 0.000 0.525 105 Y N 3.685 124.111 120.300 0.209 0.000 2.496 105 Y HA 0.195 4.744 4.550 -0.000 0.000 0.334 105 Y C 0.983 176.881 175.900 -0.003 0.000 1.080 105 Y CA 0.022 58.172 58.100 0.083 0.000 1.355 105 Y CB 0.371 38.880 38.460 0.081 0.000 1.193 105 Y HN 0.531 nan 8.280 nan 0.000 0.523 106 K N 5.220 125.232 120.400 -0.647 0.000 2.592 106 K HA 0.404 4.725 4.320 0.000 0.000 0.203 106 K C 0.143 176.388 176.600 -0.592 0.000 1.070 106 K CA 0.334 56.344 56.287 -0.462 0.000 1.062 106 K CB 0.563 32.923 32.500 -0.234 0.000 0.814 106 K HN 1.002 nan 8.250 nan 0.000 0.502 107 G N 1.209 109.296 108.800 -1.188 0.000 2.331 107 G HA2 -0.165 3.795 3.960 0.000 0.000 0.479 107 G HA3 -0.165 3.795 3.960 0.000 0.000 0.479 107 G C -0.719 173.930 174.900 -0.420 0.000 1.262 107 G CA -0.530 44.190 45.100 -0.632 0.000 1.029 107 G HN 0.100 nan 8.290 nan 0.000 0.487 108 T N -3.218 111.274 114.554 -0.104 0.000 2.901 108 T HA 0.836 5.186 4.350 0.000 0.000 0.293 108 T C -0.975 173.737 174.700 0.021 0.000 1.084 108 T CA -0.119 61.992 62.100 0.018 0.000 1.008 108 T CB 2.000 70.930 68.868 0.103 0.000 1.170 108 T HN 2.150 nan 8.240 nan 0.000 0.509 109 V N 0.895 120.850 119.914 0.069 0.000 2.638 109 V HA 0.679 4.799 4.120 0.000 0.000 0.306 109 V C -0.892 175.245 176.094 0.072 0.000 1.052 109 V CA -0.299 61.998 62.300 -0.006 0.000 0.885 109 V CB 2.216 33.945 31.823 -0.155 0.000 0.999 109 V HN 1.192 nan 8.190 nan 0.000 0.424 110 T N 5.021 119.591 114.554 0.027 0.000 2.756 110 T HA 0.625 4.975 4.350 0.000 0.000 0.290 110 T C -0.414 174.297 174.700 0.018 0.000 0.985 110 T CA -0.068 62.075 62.100 0.071 0.000 0.955 110 T CB 0.945 69.842 68.868 0.049 0.000 0.930 110 T HN 0.931 nan 8.240 nan 0.000 0.451 111 T N 2.324 116.927 114.554 0.081 0.000 2.942 111 T HA 0.333 4.683 4.350 0.000 0.000 0.327 111 T C -1.207 173.576 174.700 0.138 0.000 1.360 111 T CA -0.586 61.520 62.100 0.010 0.000 1.055 111 T CB 0.929 69.672 68.868 -0.209 0.000 1.261 111 T HN 0.669 nan 8.240 nan 0.000 0.485 112 D N 2.285 122.736 120.400 0.085 0.000 2.751 112 D HA -0.205 4.435 4.640 0.000 0.000 0.233 112 D C 0.997 177.377 176.300 0.133 0.000 1.149 112 D CA 1.834 55.905 54.000 0.118 0.000 0.682 112 D CB -1.459 39.445 40.800 0.173 0.000 1.068 112 D HN 1.585 nan 8.370 nan 0.000 0.429 113 G N -1.336 107.523 108.800 0.097 0.000 2.179 113 G HA2 -0.145 3.815 3.960 0.000 0.000 0.260 113 G HA3 -0.145 3.815 3.960 0.000 0.000 0.260 113 G C 0.510 175.458 174.900 0.080 0.000 0.977 113 G CA 0.592 45.738 45.100 0.076 0.000 0.641 113 G HN 1.020 nan 8.290 nan 0.000 0.533 114 G N -1.607 107.266 108.800 0.121 0.000 2.605 114 G HA2 0.702 4.662 3.960 0.000 0.000 0.296 114 G HA3 0.702 4.662 3.960 0.000 0.000 0.296 114 G C -0.780 174.177 174.900 0.095 0.000 1.304 114 G CA 0.302 45.435 45.100 0.056 0.000 0.941 114 G HN 0.582 nan 8.290 nan 0.000 0.475 115 T N 0.717 115.278 114.554 0.012 0.000 2.797 115 T HA 0.531 4.881 4.350 0.000 0.000 0.279 115 T C -1.278 173.442 174.700 0.033 0.000 0.991 115 T CA 0.076 62.233 62.100 0.095 0.000 0.979 115 T CB 0.760 69.676 68.868 0.080 0.000 0.943 115 T HN 0.321 nan 8.240 nan 0.000 0.444 116 Y N 1.123 121.510 120.300 0.144 0.000 2.393 116 Y HA 0.347 4.897 4.550 -0.000 0.000 0.341 116 Y C 0.495 176.480 175.900 0.141 0.000 0.988 116 Y CA -1.232 56.989 58.100 0.201 0.000 1.078 116 Y CB 1.291 39.930 38.460 0.298 0.000 1.203 116 Y HN 0.525 nan 8.280 nan 0.000 0.453 117 D N 3.535 124.090 120.400 0.258 0.000 2.304 117 D HA 0.300 4.940 4.640 0.000 0.000 0.250 117 D C -0.370 175.851 176.300 -0.133 0.000 1.107 117 D CA 0.142 54.166 54.000 0.039 0.000 0.885 117 D CB 1.643 42.441 40.800 -0.003 0.000 1.192 117 D HN 0.399 nan 8.370 nan 0.000 0.436 118 I N 2.431 122.798 120.570 -0.337 0.000 2.359 118 I HA 0.232 4.402 4.170 0.000 0.000 0.294 118 I C -0.634 175.172 176.117 -0.518 0.000 0.987 118 I CA -0.582 60.588 61.300 -0.217 0.000 1.225 118 I CB 0.580 38.535 38.000 -0.076 0.000 1.366 118 I HN 0.197 nan 8.210 nan 0.000 0.466 119 Y N 3.654 124.001 120.300 0.077 0.000 2.576 119 Y HA 0.508 5.059 4.550 0.001 0.000 0.346 119 Y C -0.214 175.740 175.900 0.089 0.000 1.018 119 Y CA -0.961 57.161 58.100 0.036 0.000 1.050 119 Y CB 1.665 40.093 38.460 -0.054 0.000 1.280 119 Y HN 0.438 nan 8.280 nan 0.000 0.474 120 E N 1.130 121.468 120.200 0.230 0.000 2.222 120 E HA 0.639 4.990 4.350 0.000 0.000 0.267 120 E C -1.322 175.386 176.600 0.179 0.000 0.884 120 E CA -0.635 55.883 56.400 0.196 0.000 0.764 120 E CB 1.795 31.532 29.700 0.062 0.000 1.169 120 E HN 0.790 nan 8.360 nan 0.000 0.413 121 T N -0.154 114.500 114.554 0.167 0.000 2.887 121 T HA 0.601 4.952 4.350 0.000 0.000 0.292 121 T C -1.131 173.512 174.700 -0.094 0.000 1.087 121 T CA -0.806 61.361 62.100 0.112 0.000 1.009 121 T CB 0.779 69.719 68.868 0.120 0.000 1.203 121 T HN 0.426 nan 8.240 nan 0.000 0.518 122 W N 0.262 121.494 121.300 -0.114 0.000 2.666 122 W HA 0.712 5.372 4.660 -0.000 0.000 0.334 122 W C 0.350 176.535 176.519 -0.557 0.000 1.051 122 W CA -0.920 56.195 57.345 -0.384 0.000 1.224 122 W CB 1.815 30.979 29.460 -0.493 0.000 1.405 122 W HN 0.532 nan 8.180 nan 0.000 0.513 123 R N 1.804 121.958 120.500 -0.577 0.000 2.514 123 R HA 0.497 4.837 4.340 0.000 0.000 0.301 123 R C -1.531 174.376 176.300 -0.654 0.000 0.962 123 R CA -1.041 54.714 56.100 -0.575 0.000 0.882 123 R CB 1.521 31.387 30.300 -0.723 0.000 1.143 123 R HN 0.467 nan 8.270 nan 0.000 0.452 124 Y N 1.806 122.049 120.300 -0.096 0.000 2.335 124 Y HA 0.210 4.760 4.550 0.000 0.000 0.338 124 Y C 0.172 176.067 175.900 -0.009 0.000 0.977 124 Y CA -1.089 56.990 58.100 -0.034 0.000 1.114 124 Y CB 1.464 39.910 38.460 -0.023 0.000 1.182 124 Y HN 0.630 nan 8.280 nan 0.000 0.463 125 N N 1.015 119.802 118.700 0.145 0.000 2.688 125 N HA -0.200 4.541 4.740 0.000 0.000 0.258 125 N C -0.775 174.805 175.510 0.117 0.000 1.016 125 N CA 0.961 54.086 53.050 0.124 0.000 0.747 125 N CB -0.696 37.858 38.487 0.111 0.000 0.895 125 N HN 0.698 nan 8.380 nan 0.000 0.543 126 A N -0.017 122.885 122.820 0.137 0.000 2.384 126 A HA 0.803 5.123 4.320 0.000 0.000 0.312 126 A C -2.440 175.253 177.584 0.182 0.000 1.113 126 A CA -1.626 50.499 52.037 0.147 0.000 0.779 126 A CB 1.361 20.424 19.000 0.105 0.000 1.307 126 A HN -0.062 nan 8.150 nan 0.000 0.436 127 P HA 0.213 nan 4.420 nan 0.000 0.265 127 P C -0.175 177.093 177.300 -0.053 0.000 1.193 127 P CA 0.527 63.630 63.100 0.004 0.000 0.765 127 P CB 0.779 32.427 31.700 -0.087 0.000 0.823 128 S N 1.503 117.050 115.700 -0.254 0.000 2.656 128 S HA 0.358 4.828 4.470 0.000 0.000 0.273 128 S C 0.973 175.078 174.600 -0.826 0.000 1.168 128 S CA -0.813 56.973 58.200 -0.690 0.000 0.817 128 S CB 0.296 63.077 63.200 -0.699 0.000 1.146 128 S HN 0.366 nan 8.310 nan 0.000 0.475 129 I N -1.906 117.860 120.570 -1.341 0.000 2.850 129 I HA 0.146 4.317 4.170 0.000 0.000 0.266 129 I C 0.986 176.800 176.117 -0.504 0.000 1.257 129 I CA 1.169 61.946 61.300 -0.872 0.000 1.465 129 I CB -0.527 36.866 38.000 -1.012 0.000 1.091 129 I HN 0.653 nan 8.210 nan 0.000 0.467 130 E N 1.612 121.531 120.200 -0.468 0.000 2.651 130 E HA 0.384 4.734 4.350 0.000 0.000 0.208 130 E C 0.786 177.278 176.600 -0.180 0.000 0.997 130 E CA 0.151 56.388 56.400 -0.271 0.000 1.020 130 E CB 0.642 30.198 29.700 -0.240 0.000 1.052 130 E HN 0.649 nan 8.360 nan 0.000 0.465 131 G N 0.983 109.676 108.800 -0.179 0.000 2.615 131 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 131 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 131 G C -0.035 174.838 174.900 -0.046 0.000 1.339 131 G CA -0.610 44.440 45.100 -0.085 0.000 0.884 131 G HN 0.111 nan 8.290 nan 0.000 0.559 132 T N 2.862 117.424 114.554 0.013 0.000 2.769 132 T HA 0.559 4.910 4.350 0.000 0.000 0.293 132 T C 0.601 175.349 174.700 0.079 0.000 0.931 132 T CA 0.377 62.514 62.100 0.061 0.000 1.139 132 T CB 0.330 69.238 68.868 0.067 0.000 0.881 132 T HN 0.648 nan 8.240 nan 0.000 0.532 133 R N 1.680 122.271 120.500 0.151 0.000 2.781 133 R HA 0.497 4.838 4.340 0.000 0.000 0.269 133 R C -0.922 175.540 176.300 0.270 0.000 1.025 133 R CA -0.814 55.402 56.100 0.192 0.000 0.914 133 R CB 1.836 32.232 30.300 0.161 0.000 1.236 133 R HN 0.414 nan 8.270 nan 0.000 0.465 134 T N 2.347 117.034 114.554 0.221 0.000 2.770 134 T HA 0.628 4.979 4.350 0.000 0.000 0.283 134 T C -1.127 173.709 174.700 0.227 0.000 0.988 134 T CA -0.461 61.707 62.100 0.114 0.000 0.957 134 T CB 0.365 69.293 68.868 0.101 0.000 0.930 134 T HN 0.485 nan 8.240 nan 0.000 0.443 135 Y N 0.276 120.597 120.300 0.034 0.000 2.689 135 Y HA 0.638 5.188 4.550 0.000 0.000 0.333 135 Y C -0.720 174.940 175.900 -0.400 0.000 1.208 135 Y CA -1.651 56.390 58.100 -0.098 0.000 1.055 135 Y CB 0.931 39.323 38.460 -0.114 0.000 1.304 135 Y HN 0.352 nan 8.280 nan 0.000 0.455 136 Q N 1.334 120.777 119.800 -0.595 0.000 2.306 136 Q HA 0.444 4.784 4.340 0.000 0.000 0.241 136 Q C -1.249 174.378 176.000 -0.621 0.000 0.948 136 Q CA -0.714 54.518 55.803 -0.951 0.000 0.886 136 Q CB 1.389 29.520 28.738 -1.011 0.000 1.227 136 Q HN 0.618 nan 8.270 nan 0.000 0.457 137 Q N 1.308 120.789 119.800 -0.532 0.000 2.353 137 Q HA 0.488 4.829 4.340 0.000 0.000 0.268 137 Q C -1.350 174.466 176.000 -0.306 0.000 1.045 137 Q CA -0.553 54.967 55.803 -0.473 0.000 0.811 137 Q CB 1.504 30.106 28.738 -0.227 0.000 1.305 137 Q HN 0.384 nan 8.270 nan 0.000 0.447 138 F N 1.012 120.567 119.950 -0.659 0.000 2.480 138 F HA 0.568 5.096 4.527 0.002 0.000 0.329 138 F C -0.830 174.415 175.800 -0.925 0.000 1.091 138 F CA -1.598 55.922 58.000 -0.800 0.000 0.972 138 F CB 0.947 39.200 39.000 -1.246 0.000 1.150 138 F HN 0.468 nan 8.300 nan 0.000 0.467 139 W N 0.330 121.479 121.300 -0.252 0.000 2.883 139 W HA 0.654 5.314 4.660 -0.000 0.000 0.335 139 W C -0.788 175.881 176.519 0.251 0.000 1.083 139 W CA -0.812 56.568 57.345 0.057 0.000 1.233 139 W CB 1.895 31.459 29.460 0.173 0.000 1.412 139 W HN 0.207 nan 8.180 nan 0.000 0.490 140 S N 1.706 117.837 115.700 0.719 0.000 2.552 140 S HA 0.679 5.149 4.470 0.000 0.000 0.314 140 S C -1.054 173.966 174.600 0.701 0.000 1.099 140 S CA -0.680 57.944 58.200 0.707 0.000 1.070 140 S CB 1.144 64.733 63.200 0.647 0.000 0.998 140 S HN 0.222 nan 8.310 nan 0.000 0.474 141 V N 4.313 124.625 119.914 0.663 0.000 2.407 141 V HA 0.438 4.558 4.120 0.000 0.000 0.291 141 V C 0.426 176.778 176.094 0.430 0.000 1.018 141 V CA -0.909 61.713 62.300 0.537 0.000 0.842 141 V CB 1.347 33.393 31.823 0.370 0.000 0.996 141 V HN 0.766 nan 8.190 nan 0.000 0.426 142 R N 2.496 123.199 120.500 0.339 0.000 2.679 142 R HA 0.089 4.429 4.340 0.000 0.000 0.268 142 R C 1.110 177.508 176.300 0.164 0.000 1.044 142 R CA 0.231 56.240 56.100 -0.153 0.000 1.105 142 R CB 0.544 30.726 30.300 -0.198 0.000 0.989 142 R HN 0.741 nan 8.270 nan 0.000 0.447 143 Q N 1.302 121.132 119.800 0.050 0.000 2.311 143 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 143 Q C -0.198 175.948 176.000 0.242 0.000 0.954 143 Q CA 0.983 56.882 55.803 0.159 0.000 0.885 143 Q CB 0.481 29.274 28.738 0.091 0.000 0.963 143 Q HN 0.469 nan 8.270 nan 0.000 0.471 144 Q N -0.104 119.803 119.800 0.179 0.000 2.372 144 Q HA 0.308 4.649 4.340 0.000 0.000 0.273 144 Q C -1.279 174.751 176.000 0.049 0.000 1.078 144 Q CA -0.486 55.399 55.803 0.137 0.000 0.806 144 Q CB 1.985 30.757 28.738 0.057 0.000 1.332 144 Q HN -0.104 nan 8.270 nan 0.000 0.435 145 K N 1.957 122.254 120.400 -0.172 0.000 2.382 145 K HA 0.387 4.707 4.320 0.000 0.000 0.275 145 K C -0.134 176.417 176.600 -0.081 0.000 1.009 145 K CA -0.015 56.090 56.287 -0.303 0.000 0.970 145 K CB 0.528 32.710 32.500 -0.530 0.000 0.934 145 K HN 0.642 nan 8.250 nan 0.000 0.479 146 R N -0.889 119.614 120.500 0.005 0.000 2.734 146 R HA 0.323 4.663 4.340 0.000 0.000 0.271 146 R C -0.450 175.942 176.300 0.154 0.000 1.021 146 R CA -0.875 55.267 56.100 0.070 0.000 0.893 146 R CB 1.150 31.505 30.300 0.091 0.000 1.244 146 R HN 0.601 nan 8.270 nan 0.000 0.464 147 T N -2.438 112.206 114.554 0.150 0.000 3.231 147 T HA 0.275 4.625 4.350 0.000 0.000 0.292 147 T C -0.241 174.535 174.700 0.128 0.000 1.001 147 T CA 0.184 62.425 62.100 0.234 0.000 0.920 147 T CB -0.213 68.766 68.868 0.187 0.000 1.140 147 T HN 0.771 nan 8.240 nan 0.000 0.525 148 S N -1.089 114.523 115.700 -0.146 0.000 2.552 148 S HA 0.851 5.322 4.470 0.000 0.000 0.272 148 S C -0.262 173.996 174.600 -0.570 0.000 1.150 148 S CA -0.229 57.591 58.200 -0.634 0.000 0.849 148 S CB 1.508 64.537 63.200 -0.286 0.000 1.113 148 S HN 1.466 nan 8.310 nan 0.000 0.458 149 G N 0.510 108.885 108.800 -0.709 0.000 2.350 149 G HA2 0.393 4.353 3.960 0.000 0.000 0.282 149 G HA3 0.393 4.353 3.960 0.000 0.000 0.282 149 G C -1.176 173.655 174.900 -0.115 0.000 1.314 149 G CA -0.225 44.722 45.100 -0.255 0.000 0.915 149 G HN 1.088 nan 8.290 nan 0.000 0.499 150 T N 0.570 115.160 114.554 0.060 0.000 2.824 150 T HA 0.669 5.019 4.350 0.000 0.000 0.280 150 T C -0.004 174.814 174.700 0.197 0.000 0.995 150 T CA -0.124 62.051 62.100 0.125 0.000 1.009 150 T CB 1.144 70.055 68.868 0.071 0.000 0.955 150 T HN 0.511 nan 8.240 nan 0.000 0.452 151 I N 2.679 123.367 120.570 0.197 0.000 2.382 151 I HA 0.228 4.398 4.170 0.000 0.000 0.285 151 I C 0.231 176.369 176.117 0.036 0.000 1.007 151 I CA -0.641 60.749 61.300 0.150 0.000 1.142 151 I CB 1.593 39.675 38.000 0.135 0.000 1.289 151 I HN 0.525 nan 8.210 nan 0.000 0.453 152 T N 7.007 121.561 114.554 -0.000 0.000 3.176 152 T HA 0.301 4.651 4.350 0.000 0.000 0.301 152 T C 1.657 176.248 174.700 -0.181 0.000 1.115 152 T CA -0.128 61.913 62.100 -0.097 0.000 1.027 152 T CB -0.027 68.778 68.868 -0.105 0.000 1.063 152 T HN 0.406 nan 8.240 nan 0.000 0.669 153 I N 1.583 121.985 120.570 -0.279 0.000 2.208 153 I HA -0.146 4.024 4.170 0.000 0.000 0.245 153 I C 2.789 178.406 176.117 -0.833 0.000 1.097 153 I CA 1.220 62.193 61.300 -0.544 0.000 1.363 153 I CB -0.466 37.135 38.000 -0.667 0.000 1.051 153 I HN 0.661 nan 8.210 nan 0.000 0.413 154 G N 0.982 109.408 108.800 -0.624 0.000 2.475 154 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 154 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 154 G C 1.417 176.083 174.900 -0.390 0.000 1.125 154 G CA 0.917 45.726 45.100 -0.484 0.000 0.755 154 G HN 0.331 nan 8.290 nan 0.000 0.565 155 N N 0.178 118.645 118.700 -0.388 0.000 2.188 155 N HA -0.049 4.692 4.740 0.000 0.000 0.184 155 N C 1.864 177.042 175.510 -0.553 0.000 1.018 155 N CA 0.790 53.601 53.050 -0.399 0.000 0.858 155 N CB -0.451 37.802 38.487 -0.390 0.000 0.989 155 N HN 0.449 nan 8.380 nan 0.000 0.426 156 H N -0.200 118.485 119.070 -0.643 0.000 2.299 156 H HA -0.031 4.526 4.556 0.001 0.000 0.302 156 H C 1.646 176.258 175.328 -1.194 0.000 1.078 156 H CA 0.930 56.390 56.048 -0.980 0.000 1.323 156 H CB -0.333 28.772 29.762 -1.094 0.000 1.381 156 H HN 0.153 nan 8.280 nan 0.000 0.498 157 F N 1.831 121.243 119.950 -0.897 0.000 2.120 157 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 157 F C 2.229 177.832 175.800 -0.328 0.000 1.095 157 F CA 0.821 58.475 58.000 -0.577 0.000 1.249 157 F CB -0.866 37.947 39.000 -0.311 0.000 0.995 157 F HN 0.128 nan 8.300 nan 0.000 0.480 158 D N -0.059 120.272 120.400 -0.114 0.000 2.117 158 D HA -0.097 4.543 4.640 0.000 0.000 0.198 158 D C 2.384 178.621 176.300 -0.105 0.000 0.982 158 D CA 1.421 55.366 54.000 -0.092 0.000 0.828 158 D CB -0.574 40.158 40.800 -0.113 0.000 0.967 158 D HN 0.201 nan 8.370 nan 0.000 0.464 159 A N 0.789 123.494 122.820 -0.191 0.000 1.902 159 A HA -0.165 4.156 4.320 0.000 0.000 0.217 159 A C 1.997 179.589 177.584 0.013 0.000 1.181 159 A CA 0.985 52.946 52.037 -0.126 0.000 0.623 159 A CB -0.965 17.924 19.000 -0.186 0.000 0.818 159 A HN 0.219 nan 8.150 nan 0.000 0.443 160 W N -0.296 120.940 121.300 -0.107 0.000 2.355 160 W HA -0.055 4.604 4.660 -0.001 0.000 0.309 160 W C 2.816 179.192 176.519 -0.238 0.000 1.206 160 W CA 0.704 57.916 57.345 -0.222 0.000 1.284 160 W CB -1.394 27.907 29.460 -0.265 0.000 1.145 160 W HN 0.436 nan 8.180 nan 0.000 0.502 161 A N 0.635 123.494 122.820 0.065 0.000 1.940 161 A HA -0.204 4.116 4.320 0.000 0.000 0.219 161 A C 2.129 179.699 177.584 -0.024 0.000 1.176 161 A CA 1.769 53.805 52.037 -0.001 0.000 0.631 161 A CB -0.812 18.190 19.000 0.003 0.000 0.814 161 A HN 0.289 nan 8.150 nan 0.000 0.446 162 R N -0.679 119.807 120.500 -0.024 0.000 2.152 162 R HA -0.050 4.291 4.340 0.000 0.000 0.232 162 R C 1.819 178.095 176.300 -0.040 0.000 1.117 162 R CA 1.039 57.120 56.100 -0.032 0.000 0.981 162 R CB -0.321 29.957 30.300 -0.037 0.000 0.870 162 R HN 0.481 nan 8.270 nan 0.000 0.451 163 A N -0.069 122.721 122.820 -0.051 0.000 2.337 163 A HA 0.298 4.618 4.320 0.000 0.000 0.227 163 A C 1.229 178.758 177.584 -0.092 0.000 1.259 163 A CA 0.528 52.519 52.037 -0.076 0.000 0.870 163 A CB 0.074 19.013 19.000 -0.101 0.000 0.927 163 A HN 0.408 nan 8.150 nan 0.000 0.497 164 G N -1.124 107.629 108.800 -0.078 0.000 2.162 164 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 164 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 164 G C 0.152 174.978 174.900 -0.124 0.000 0.976 164 G CA 0.476 45.535 45.100 -0.069 0.000 0.655 164 G HN 0.437 nan 8.290 nan 0.000 0.533 165 M N 1.523 120.964 119.600 -0.266 0.000 2.261 165 M HA 0.309 4.789 4.480 0.000 0.000 0.349 165 M C 0.043 176.163 176.300 -0.300 0.000 1.305 165 M CA -0.062 54.862 55.300 -0.628 0.000 1.240 165 M CB 0.249 31.982 32.600 -1.446 0.000 1.394 165 M HN 0.263 nan 8.290 nan 0.000 0.438 166 N N 3.014 121.740 118.700 0.043 0.000 2.438 166 N HA 0.556 5.296 4.740 0.000 0.000 0.282 166 N C -1.112 174.505 175.510 0.177 0.000 1.037 166 N CA -0.558 52.551 53.050 0.098 0.000 0.942 166 N CB 1.466 39.976 38.487 0.038 0.000 1.136 166 N HN 0.482 nan 8.380 nan 0.000 0.481 167 L N 0.963 122.213 121.223 0.044 0.000 2.379 167 L HA 0.543 4.883 4.340 0.000 0.000 0.269 167 L C 1.357 178.104 176.870 -0.204 0.000 1.084 167 L CA -0.526 54.232 54.840 -0.136 0.000 0.802 167 L CB 1.042 42.893 42.059 -0.347 0.000 1.175 167 L HN 0.609 nan 8.230 nan 0.000 0.448 168 G N 0.311 108.946 108.800 -0.276 0.000 2.695 168 G HA2 0.291 4.252 3.960 0.000 0.000 0.213 168 G HA3 0.291 4.252 3.960 0.000 0.000 0.213 168 G C -0.593 174.122 174.900 -0.309 0.000 1.406 168 G CA -0.458 44.502 45.100 -0.234 0.000 1.049 168 G HN 0.518 nan 8.290 nan 0.000 0.573 169 S N 0.425 115.995 115.700 -0.216 0.000 2.528 169 S HA 0.238 4.708 4.470 0.000 0.000 0.277 169 S C -0.225 174.258 174.600 -0.195 0.000 1.297 169 S CA -0.370 57.730 58.200 -0.166 0.000 1.052 169 S CB 0.243 63.392 63.200 -0.084 0.000 0.917 169 S HN 0.377 nan 8.310 nan 0.000 0.492 170 H N 2.794 121.834 119.070 -0.051 0.000 2.803 170 H HA 0.115 4.671 4.556 0.000 0.000 0.330 170 H C 0.605 175.911 175.328 -0.036 0.000 1.057 170 H CA 0.358 56.389 56.048 -0.028 0.000 1.458 170 H CB 0.611 30.384 29.762 0.017 0.000 1.470 170 H HN 0.686 nan 8.280 nan 0.000 0.560 171 D N 1.925 122.355 120.400 0.051 0.000 2.415 171 D HA 0.013 4.653 4.640 0.000 0.000 0.265 171 D C 0.078 176.392 176.300 0.022 0.000 1.206 171 D CA -0.480 53.507 54.000 -0.022 0.000 1.113 171 D CB 0.823 41.538 40.800 -0.142 0.000 1.192 171 D HN 0.519 nan 8.370 nan 0.000 0.586 172 Y N 0.154 120.425 120.300 -0.047 0.000 2.296 172 Y HA 0.316 4.866 4.550 0.001 0.000 0.343 172 Y C -0.128 175.831 175.900 0.098 0.000 1.292 172 Y CA -0.579 57.465 58.100 -0.093 0.000 1.490 172 Y CB 0.389 38.662 38.460 -0.312 0.000 1.359 172 Y HN 0.145 nan 8.280 nan 0.000 0.599 173 Q N 3.709 123.822 119.800 0.522 0.000 2.296 173 Q HA 0.549 4.889 4.340 0.000 0.000 0.254 173 Q C -1.822 174.549 176.000 0.618 0.000 0.936 173 Q CA -0.689 55.406 55.803 0.487 0.000 0.834 173 Q CB 1.606 30.611 28.738 0.446 0.000 1.340 173 Q HN 0.882 nan 8.270 nan 0.000 0.428 174 I N -0.043 120.842 120.570 0.526 0.000 2.865 174 I HA 0.586 4.756 4.170 0.000 0.000 0.302 174 I C -1.086 175.238 176.117 0.345 0.000 1.140 174 I CA -1.411 60.147 61.300 0.430 0.000 1.021 174 I CB 2.127 40.333 38.000 0.343 0.000 1.233 174 I HN 0.616 nan 8.210 nan 0.000 0.427 175 M N 4.505 124.281 119.600 0.293 0.000 2.135 175 M HA 0.638 5.118 4.480 0.000 0.000 0.345 175 M C -0.364 176.089 176.300 0.255 0.000 1.340 175 M CA -0.017 55.421 55.300 0.230 0.000 1.162 175 M CB 0.204 32.934 32.600 0.216 0.000 1.570 175 M HN 0.804 nan 8.290 nan 0.000 0.454 176 A N 3.471 126.393 122.820 0.170 0.000 2.325 176 A HA 0.816 5.136 4.320 0.000 0.000 0.333 176 A C -0.378 177.294 177.584 0.147 0.000 1.155 176 A CA -0.650 51.462 52.037 0.126 0.000 0.814 176 A CB 0.782 19.750 19.000 -0.053 0.000 1.206 176 A HN 0.682 nan 8.150 nan 0.000 0.482 177 T N 2.335 117.032 114.554 0.237 0.000 2.767 177 T HA 0.454 4.804 4.350 0.000 0.000 0.284 177 T C -0.475 174.210 174.700 -0.024 0.000 0.973 177 T CA -0.188 62.052 62.100 0.234 0.000 0.996 177 T CB 0.613 69.787 68.868 0.509 0.000 0.927 177 T HN 0.663 nan 8.240 nan 0.000 0.456 178 E N 1.268 121.349 120.200 -0.198 0.000 2.212 178 E HA 0.653 5.003 4.350 0.000 0.000 0.268 178 E C -0.179 175.968 176.600 -0.755 0.000 0.902 178 E CA -1.124 54.967 56.400 -0.515 0.000 0.779 178 E CB 2.171 31.733 29.700 -0.229 0.000 1.172 178 E HN 0.707 nan 8.360 nan 0.000 0.409 179 G N 1.459 109.441 108.800 -1.363 0.000 2.659 179 G HA2 0.451 4.411 3.960 0.000 0.000 0.296 179 G HA3 0.451 4.411 3.960 0.000 0.000 0.296 179 G C -2.123 172.577 174.900 -0.333 0.000 1.369 179 G CA -0.483 44.045 45.100 -0.954 0.000 0.937 179 G HN 0.381 nan 8.290 nan 0.000 0.485 180 Y N 1.784 122.010 120.300 -0.123 0.000 2.322 180 Y HA 0.461 5.011 4.550 0.001 0.000 0.324 180 Y C 0.274 176.251 175.900 0.129 0.000 1.027 180 Y CA -0.501 57.608 58.100 0.015 0.000 1.179 180 Y CB 0.620 39.090 38.460 0.018 0.000 1.136 180 Y HN 0.993 nan 8.280 nan 0.000 0.449 181 Q N 2.384 122.008 119.800 -0.293 0.000 0.407 181 Q HA -0.241 4.100 4.340 0.000 0.000 0.313 181 Q C 0.365 176.440 176.000 0.125 0.000 1.086 181 Q CA 1.136 56.819 55.803 -0.201 0.000 0.270 181 Q CB -1.070 27.386 28.738 -0.470 0.000 5.580 181 Q HN 1.023 nan 8.270 nan 0.000 0.313 182 S N -1.489 114.280 115.700 0.115 0.000 3.118 182 S HA -0.218 4.253 4.470 0.000 0.000 0.631 182 S C -0.418 174.362 174.600 0.300 0.000 2.944 182 S CA 0.840 59.145 58.200 0.175 0.000 3.398 182 S CB -0.748 62.559 63.200 0.178 0.000 0.312 182 S HN 0.855 nan 8.310 nan 0.000 1.625 183 S N -0.629 115.162 115.700 0.152 0.000 2.671 183 S HA 0.889 5.359 4.470 0.000 0.000 0.277 183 S C 0.107 174.196 174.600 -0.852 0.000 1.165 183 S CA -0.179 57.853 58.200 -0.279 0.000 0.822 183 S CB 2.021 65.104 63.200 -0.196 0.000 1.150 183 S HN 1.918 nan 8.310 nan 0.000 0.479 184 G N 0.583 108.478 108.800 -1.509 0.000 2.352 184 G HA2 0.494 4.454 3.960 0.000 0.000 0.283 184 G HA3 0.494 4.454 3.960 0.000 0.000 0.283 184 G C -1.355 172.605 174.900 -1.566 0.000 1.308 184 G CA 0.048 44.262 45.100 -1.478 0.000 0.892 184 G HN 1.571 nan 8.290 nan 0.000 0.504 185 S N -1.691 113.437 115.700 -0.954 0.000 2.596 185 S HA 0.948 5.419 4.470 0.000 0.000 0.270 185 S C -0.526 174.159 174.600 0.142 0.000 1.155 185 S CA 0.401 58.437 58.200 -0.273 0.000 0.827 185 S CB 1.538 64.651 63.200 -0.145 0.000 1.130 185 S HN 2.527 nan 8.310 nan 0.000 0.467 186 S N -0.128 115.778 115.700 0.343 0.000 2.570 186 S HA 0.831 5.301 4.470 0.000 0.000 0.270 186 S C -1.318 173.401 174.600 0.198 0.000 1.149 186 S CA -0.708 57.703 58.200 0.352 0.000 0.837 186 S CB 1.606 65.153 63.200 0.578 0.000 1.124 186 S HN 0.936 nan 8.310 nan 0.000 0.465 187 T N 1.529 116.148 114.554 0.108 0.000 2.879 187 T HA 0.686 5.037 4.350 0.000 0.000 0.290 187 T C -1.252 173.387 174.700 -0.102 0.000 0.993 187 T CA -0.510 61.582 62.100 -0.014 0.000 0.975 187 T CB 1.429 70.308 68.868 0.017 0.000 0.981 187 T HN 0.751 nan 8.240 nan 0.000 0.439 188 V N 2.505 122.197 119.914 -0.370 0.000 2.709 188 V HA 0.688 4.808 4.120 0.000 0.000 0.308 188 V C -0.514 175.436 176.094 -0.240 0.000 1.062 188 V CA -0.796 61.320 62.300 -0.307 0.000 0.901 188 V CB 2.366 33.937 31.823 -0.420 0.000 1.003 188 V HN 0.945 nan 8.190 nan 0.000 0.425 189 S N 4.419 120.100 115.700 -0.032 0.000 2.532 189 S HA 0.800 5.270 4.470 0.000 0.000 0.299 189 S C -0.754 173.898 174.600 0.088 0.000 1.105 189 S CA -0.375 57.821 58.200 -0.006 0.000 1.018 189 S CB 1.814 65.009 63.200 -0.009 0.000 1.021 189 S HN 0.656 nan 8.310 nan 0.000 0.483 190 I N 2.674 123.271 120.570 0.044 0.000 2.730 190 I HA 0.780 4.951 4.170 0.000 0.000 0.298 190 I C -0.800 175.404 176.117 0.146 0.000 1.089 190 I CA 0.102 61.499 61.300 0.161 0.000 1.041 190 I CB 2.001 40.131 38.000 0.216 0.000 1.235 190 I HN 0.771 nan 8.210 nan 0.000 0.423 191 S N 3.655 119.564 115.700 0.349 0.000 2.570 191 S HA 0.567 5.038 4.470 0.000 0.000 0.270 191 S C -1.050 173.861 174.600 0.519 0.000 1.149 191 S CA -1.036 57.449 58.200 0.475 0.000 0.837 191 S CB 1.259 64.639 63.200 0.301 0.000 1.124 191 S HN 0.648 nan 8.310 nan 0.000 0.465 192 E N 0.141 120.666 120.200 0.541 0.000 2.404 192 E HA 0.542 4.892 4.350 0.000 0.000 0.261 192 E C 0.505 177.210 176.600 0.175 0.000 1.074 192 E CA 0.555 57.117 56.400 0.270 0.000 0.917 192 E CB 0.529 30.333 29.700 0.173 0.000 0.965 192 E HN 1.241 nan 8.360 nan 0.000 0.433 193 G N -0.144 108.711 108.800 0.092 0.000 2.459 193 G HA2 0.228 4.188 3.960 0.000 0.000 0.685 193 G HA3 0.228 4.188 3.960 0.000 0.000 0.685 193 G C -0.383 174.552 174.900 0.058 0.000 1.303 193 G CA -0.750 44.390 45.100 0.067 0.000 0.907 193 G HN 0.719 nan 8.290 nan 0.000 0.632 194 G N 0.000 108.822 108.800 0.037 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.118 45.100 0.030 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925