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 3kpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.716 174.900 -0.307 0.000 0.946 1 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 2 S N 0.065 115.557 115.700 -0.346 0.000 2.652 2 S HA 0.764 5.232 4.470 -0.003 0.000 0.270 2 S C -0.726 173.529 174.600 -0.576 0.000 1.243 2 S CA -0.462 57.558 58.200 -0.300 0.000 0.999 2 S CB 0.776 63.890 63.200 -0.143 0.000 0.973 2 S HN 0.549 nan 8.310 nan 0.000 0.544 3 H N -0.017 119.055 119.070 0.003 0.000 2.980 3 H HA 0.558 5.112 4.556 -0.003 0.000 0.367 3 H C -0.770 174.575 175.328 0.029 0.000 1.206 3 H CA -0.663 55.393 56.048 0.013 0.000 1.126 3 H CB 1.903 31.665 29.762 0.000 0.000 1.838 3 H HN 0.700 nan 8.280 nan 0.000 0.552 4 S N 1.259 117.065 115.700 0.177 0.000 2.570 4 S HA 0.671 5.139 4.470 -0.003 0.000 0.286 4 S C -0.487 174.196 174.600 0.138 0.000 1.099 4 S CA -0.939 57.339 58.200 0.131 0.000 0.913 4 S CB 2.742 65.994 63.200 0.087 0.000 1.085 4 S HN 0.604 nan 8.310 nan 0.000 0.480 5 M N 2.332 121.997 119.600 0.109 0.000 2.326 5 M HA 0.613 5.092 4.480 -0.003 0.000 0.306 5 M C -1.566 174.730 176.300 -0.006 0.000 1.054 5 M CA -0.407 54.956 55.300 0.106 0.000 0.922 5 M CB 1.511 34.185 32.600 0.123 0.000 1.632 5 M HN 0.762 nan 8.290 nan 0.000 0.436 6 R N 3.481 123.924 120.500 -0.096 0.000 2.673 6 R HA 0.451 4.789 4.340 -0.003 0.000 0.281 6 R C -2.104 173.861 176.300 -0.558 0.000 0.991 6 R CA -0.584 55.287 56.100 -0.382 0.000 0.896 6 R CB 1.940 31.925 30.300 -0.526 0.000 1.201 6 R HN 0.700 nan 8.270 nan 0.000 0.457 7 Y N 1.419 121.367 120.300 -0.586 0.000 2.352 7 Y HA 0.476 5.024 4.550 -0.003 0.000 0.339 7 Y C -0.191 175.400 175.900 -0.515 0.000 0.992 7 Y CA -0.576 57.297 58.100 -0.379 0.000 1.100 7 Y CB 1.398 39.637 38.460 -0.368 0.000 1.192 7 Y HN 0.355 nan 8.280 nan 0.000 0.458 8 F N 3.152 123.236 119.950 0.223 0.000 2.426 8 F HA 0.435 4.961 4.527 -0.001 0.000 0.348 8 F C -0.897 175.081 175.800 0.296 0.000 1.124 8 F CA -1.129 56.974 58.000 0.171 0.000 1.008 8 F CB 0.775 39.853 39.000 0.131 0.000 1.139 8 F HN 0.306 nan 8.300 nan 0.000 0.452 9 Y N 1.089 121.451 120.300 0.104 0.000 2.387 9 Y HA 0.576 5.124 4.550 -0.004 0.000 0.336 9 Y C 0.197 176.039 175.900 -0.096 0.000 1.067 9 Y CA -1.815 56.207 58.100 -0.130 0.000 1.114 9 Y CB 2.082 40.451 38.460 -0.151 0.000 1.208 9 Y HN 0.398 nan 8.280 nan 0.000 0.458 10 T N 2.555 117.048 114.554 -0.101 0.000 2.881 10 T HA 0.728 5.076 4.350 -0.003 0.000 0.291 10 T C -0.852 173.832 174.700 -0.027 0.000 0.990 10 T CA -0.694 61.402 62.100 -0.007 0.000 0.976 10 T CB 1.070 69.938 68.868 0.001 0.000 0.970 10 T HN 0.669 nan 8.240 nan 0.000 0.438 11 A N 4.298 127.226 122.820 0.179 0.000 2.311 11 A HA 0.825 5.144 4.320 -0.003 0.000 0.306 11 A C -0.500 177.221 177.584 0.228 0.000 1.189 11 A CA -0.732 51.485 52.037 0.301 0.000 0.791 11 A CB 0.495 19.814 19.000 0.532 0.000 1.172 11 A HN 0.832 nan 8.150 nan 0.000 0.481 12 M N 3.129 122.832 119.600 0.172 0.000 2.093 12 M HA 0.282 4.761 4.480 -0.003 0.000 0.297 12 M C 0.354 176.723 176.300 0.114 0.000 0.938 12 M CA -0.304 55.067 55.300 0.118 0.000 0.920 12 M CB 2.057 34.697 32.600 0.066 0.000 1.517 12 M HN 0.779 nan 8.290 nan 0.000 0.427 13 S N 3.133 118.908 115.700 0.124 0.000 2.593 13 S HA 0.618 5.087 4.470 -0.003 0.000 0.269 13 S C 0.035 174.671 174.600 0.060 0.000 1.334 13 S CA -0.636 57.629 58.200 0.108 0.000 1.015 13 S CB 0.632 63.921 63.200 0.149 0.000 0.912 13 S HN 0.857 nan 8.310 nan 0.000 0.541 14 R N -0.791 119.740 120.500 0.052 0.000 2.924 14 R HA 0.326 4.664 4.340 -0.003 0.000 0.233 14 R C -3.469 172.848 176.300 0.029 0.000 1.685 14 R CA -1.398 54.718 56.100 0.027 0.000 1.462 14 R CB -0.464 29.849 30.300 0.022 0.000 1.542 14 R HN 0.345 nan 8.270 nan 0.000 0.667 15 P HA 0.005 nan 4.420 nan 0.000 0.261 15 P C 0.972 178.285 177.300 0.022 0.000 1.173 15 P CA 1.938 65.058 63.100 0.034 0.000 0.760 15 P CB 0.804 32.528 31.700 0.039 0.000 0.783 16 G N 3.028 111.841 108.800 0.022 0.000 2.176 16 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.253 16 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.253 16 G C 0.566 175.474 174.900 0.013 0.000 0.979 16 G CA -0.276 44.834 45.100 0.016 0.000 0.641 16 G HN 0.582 nan 8.290 nan 0.000 0.530 17 R N -0.027 120.483 120.500 0.016 0.000 2.698 17 R HA 0.486 4.824 4.340 -0.003 0.000 0.422 17 R C 1.092 177.403 176.300 0.018 0.000 1.073 17 R CA 0.357 56.465 56.100 0.014 0.000 1.054 17 R CB 0.607 30.913 30.300 0.010 0.000 1.373 17 R HN 1.471 nan 8.270 nan 0.000 0.593 18 G N 1.214 110.027 108.800 0.021 0.000 2.632 18 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.224 18 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.224 18 G C -0.616 174.305 174.900 0.035 0.000 1.341 18 G CA -0.706 44.409 45.100 0.025 0.000 0.880 18 G HN 0.180 nan 8.290 nan 0.000 0.566 19 E N 1.135 121.359 120.200 0.041 0.000 2.318 19 E HA 0.461 4.809 4.350 -0.003 0.000 0.265 19 E C -2.069 174.575 176.600 0.072 0.000 1.069 19 E CA -1.495 54.938 56.400 0.055 0.000 0.893 19 E CB 0.523 30.255 29.700 0.053 0.000 1.076 19 E HN 0.247 nan 8.360 nan 0.000 0.414 20 P HA 0.008 nan 4.420 nan 0.000 0.264 20 P C -0.191 177.195 177.300 0.144 0.000 1.193 20 P CA 0.308 63.480 63.100 0.120 0.000 0.763 20 P CB 0.365 32.155 31.700 0.151 0.000 0.810 21 R N 3.531 124.105 120.500 0.124 0.000 2.442 21 R HA 0.288 4.626 4.340 -0.003 0.000 0.291 21 R C -0.987 175.431 176.300 0.197 0.000 1.069 21 R CA -0.175 56.000 56.100 0.125 0.000 1.022 21 R CB -0.041 30.295 30.300 0.060 0.000 0.976 21 R HN 0.356 nan 8.270 nan 0.000 0.443 22 F N 6.377 126.372 119.950 0.076 0.000 2.460 22 F HA 0.479 5.005 4.527 -0.002 0.000 0.341 22 F C -1.123 174.739 175.800 0.103 0.000 1.130 22 F CA -0.787 57.262 58.000 0.082 0.000 0.962 22 F CB 0.834 39.890 39.000 0.094 0.000 1.171 22 F HN 0.353 nan 8.300 nan 0.000 0.436 23 I N 4.711 124.922 120.570 -0.598 0.000 2.530 23 I HA 0.490 4.658 4.170 -0.003 0.000 0.297 23 I C -0.478 175.248 176.117 -0.651 0.000 1.011 23 I CA -0.515 60.538 61.300 -0.412 0.000 1.107 23 I CB 2.410 40.300 38.000 -0.183 0.000 1.285 23 I HN 0.503 nan 8.210 nan 0.000 0.436 24 T N 4.771 119.175 114.554 -0.249 0.000 2.886 24 T HA 0.591 4.939 4.350 -0.003 0.000 0.292 24 T C -0.820 173.940 174.700 0.101 0.000 1.012 24 T CA -0.563 61.495 62.100 -0.071 0.000 0.982 24 T CB 1.891 70.723 68.868 -0.060 0.000 1.018 24 T HN 0.422 nan 8.240 nan 0.000 0.451 25 V N 0.314 120.353 119.914 0.208 0.000 2.656 25 V HA 1.046 5.164 4.120 -0.003 0.000 0.307 25 V C 0.013 176.243 176.094 0.226 0.000 1.051 25 V CA -0.822 61.567 62.300 0.148 0.000 0.893 25 V CB 1.687 33.582 31.823 0.120 0.000 0.999 25 V HN 0.985 nan 8.190 nan 0.000 0.426 26 G N 2.549 111.267 108.800 -0.136 0.000 2.452 26 G HA2 0.701 4.659 3.960 -0.003 0.000 0.324 26 G HA3 0.701 4.659 3.960 -0.003 0.000 0.324 26 G C -1.908 172.752 174.900 -0.400 0.000 1.214 26 G CA -0.671 44.168 45.100 -0.435 0.000 0.947 26 G HN 0.693 nan 8.290 nan 0.000 0.478 27 Y N 0.413 120.809 120.300 0.161 0.000 2.425 27 Y HA 0.477 5.026 4.550 -0.003 0.000 0.344 27 Y C -0.099 176.106 175.900 0.509 0.000 0.969 27 Y CA -0.740 57.623 58.100 0.438 0.000 1.052 27 Y CB 2.895 41.575 38.460 0.367 0.000 1.215 27 Y HN 0.362 nan 8.280 nan 0.000 0.451 28 V N 4.696 124.992 119.914 0.637 0.000 2.370 28 V HA 0.255 4.374 4.120 -0.003 0.000 0.283 28 V C -0.163 176.174 176.094 0.404 0.000 1.023 28 V CA -0.665 61.852 62.300 0.362 0.000 0.857 28 V CB 0.776 32.675 31.823 0.126 0.000 0.985 28 V HN 0.988 nan 8.190 nan 0.000 0.443 29 D N 3.454 124.045 120.400 0.317 0.000 3.771 29 D HA -0.247 4.392 4.640 -0.003 0.000 0.145 29 D C 0.508 176.992 176.300 0.307 0.000 0.892 29 D CA 1.824 55.981 54.000 0.261 0.000 1.080 29 D CB -0.331 40.635 40.800 0.277 0.000 0.498 29 D HN 0.705 nan 8.370 nan 0.000 0.499 30 D N 0.762 121.366 120.400 0.339 0.000 2.427 30 D HA 0.145 4.783 4.640 -0.003 0.000 0.224 30 D C -0.319 176.438 176.300 0.761 0.000 1.157 30 D CA 0.333 54.593 54.000 0.433 0.000 0.828 30 D CB 0.261 41.186 40.800 0.209 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.498 31 T N 1.508 116.511 114.554 0.747 0.000 2.756 31 T HA 0.289 4.637 4.350 -0.003 0.000 0.290 31 T C 0.089 175.031 174.700 0.404 0.000 0.985 31 T CA -0.572 61.874 62.100 0.576 0.000 0.955 31 T CB 1.657 70.841 68.868 0.527 0.000 0.930 31 T HN 0.031 nan 8.240 nan 0.000 0.451 32 L N 5.202 126.442 121.223 0.028 0.000 2.410 32 L HA 0.396 4.735 4.340 -0.003 0.000 0.273 32 L C 0.437 177.242 176.870 -0.109 0.000 1.144 32 L CA 0.179 54.725 54.840 -0.490 0.000 0.863 32 L CB -0.015 41.682 42.059 -0.604 0.000 1.140 32 L HN 0.744 nan 8.230 nan 0.000 0.463 33 F N 4.119 123.920 119.950 -0.249 0.000 2.740 33 F HA 0.550 5.075 4.527 -0.003 0.000 0.304 33 F C -0.270 175.420 175.800 -0.183 0.000 1.098 33 F CA -0.325 57.494 58.000 -0.301 0.000 1.258 33 F CB 0.061 38.797 39.000 -0.440 0.000 1.061 33 F HN 0.254 nan 8.300 nan 0.000 0.598 34 V N 2.293 121.832 119.914 -0.624 0.000 3.012 34 V HA 0.627 4.745 4.120 -0.003 0.000 0.307 34 V C -1.419 174.560 176.094 -0.192 0.000 1.166 34 V CA -0.735 61.376 62.300 -0.315 0.000 0.974 34 V CB 2.345 33.986 31.823 -0.303 0.000 1.040 34 V HN 0.513 nan 8.190 nan 0.000 0.428 35 R N 4.391 124.879 120.500 -0.020 0.000 2.740 35 R HA 0.643 4.981 4.340 -0.003 0.000 0.273 35 R C -2.560 173.829 176.300 0.148 0.000 0.998 35 R CA -0.515 55.598 56.100 0.022 0.000 0.900 35 R CB 2.248 32.522 30.300 -0.042 0.000 1.223 35 R HN 0.678 nan 8.270 nan 0.000 0.466 36 F N 1.641 121.575 119.950 -0.027 0.000 2.596 36 F HA 0.433 4.958 4.527 -0.003 0.000 0.311 36 F C -1.902 173.873 175.800 -0.042 0.000 1.116 36 F CA -0.565 57.431 58.000 -0.008 0.000 0.957 36 F CB 2.268 41.286 39.000 0.030 0.000 1.250 36 F HN 0.685 nan 8.300 nan 0.000 0.444 37 D N 2.477 122.435 120.400 -0.737 0.000 2.788 37 D HA 0.206 4.844 4.640 -0.003 0.000 0.247 37 D C 0.335 176.227 176.300 -0.680 0.000 1.236 37 D CA 0.008 53.719 54.000 -0.483 0.000 0.898 37 D CB 2.196 42.838 40.800 -0.264 0.000 1.401 37 D HN 0.513 nan 8.370 nan 0.000 0.549 38 S N 2.316 117.817 115.700 -0.331 0.000 2.447 38 S HA -0.127 4.341 4.470 -0.003 0.000 0.233 38 S C 1.011 175.548 174.600 -0.106 0.000 1.006 38 S CA 0.678 58.797 58.200 -0.134 0.000 0.957 38 S CB 0.095 63.406 63.200 0.186 0.000 0.773 38 S HN 0.382 nan 8.310 nan 0.000 0.507 39 D N 2.215 122.552 120.400 -0.106 0.000 2.363 39 D HA 0.360 4.998 4.640 -0.003 0.000 0.220 39 D C 0.843 177.080 176.300 -0.106 0.000 0.994 39 D CA 0.506 54.459 54.000 -0.078 0.000 0.890 39 D CB -0.147 40.621 40.800 -0.054 0.000 0.906 39 D HN 0.612 nan 8.370 nan 0.000 0.530 40 A N -0.078 122.640 122.820 -0.170 0.000 2.425 40 A HA 0.165 4.483 4.320 -0.003 0.000 0.242 40 A C 1.680 179.196 177.584 -0.113 0.000 1.077 40 A CA 0.008 51.952 52.037 -0.156 0.000 0.781 40 A CB 0.372 19.241 19.000 -0.218 0.000 1.020 40 A HN 0.089 nan 8.150 nan 0.000 0.494 41 T N 1.152 115.655 114.554 -0.085 0.000 2.665 41 T HA -0.077 4.271 4.350 -0.003 0.000 0.268 41 T C 0.775 175.443 174.700 -0.053 0.000 1.035 41 T CA 2.221 64.286 62.100 -0.059 0.000 1.151 41 T CB -0.126 68.713 68.868 -0.049 0.000 0.862 41 T HN 0.565 nan 8.240 nan 0.000 0.438 42 S N 1.746 117.408 115.700 -0.063 0.000 2.399 42 S HA 0.384 4.852 4.470 -0.003 0.000 0.215 42 S C -2.729 171.833 174.600 -0.064 0.000 1.456 42 S CA -1.098 57.075 58.200 -0.044 0.000 1.199 42 S CB 1.400 64.585 63.200 -0.026 0.000 1.063 42 S HN 0.142 nan 8.310 nan 0.000 0.476 43 P HA 0.132 nan 4.420 nan 0.000 0.260 43 P C -0.129 177.195 177.300 0.041 0.000 1.185 43 P CA 0.280 63.247 63.100 -0.221 0.000 0.763 43 P CB 0.246 31.825 31.700 -0.202 0.000 0.776 44 R N 1.097 121.616 120.500 0.032 0.000 2.690 44 R HA 0.430 4.768 4.340 -0.003 0.000 0.269 44 R C -1.180 175.364 176.300 0.407 0.000 1.037 44 R CA -1.215 55.080 56.100 0.326 0.000 0.877 44 R CB 0.905 31.306 30.300 0.168 0.000 1.255 44 R HN -0.047 nan 8.270 nan 0.000 0.467 45 K N 1.876 122.563 120.400 0.479 0.000 2.436 45 K HA 0.070 4.388 4.320 -0.003 0.000 0.282 45 K C -0.719 176.057 176.600 0.293 0.000 1.044 45 K CA 0.564 57.115 56.287 0.440 0.000 1.028 45 K CB 0.712 33.499 32.500 0.478 0.000 0.919 45 K HN 0.543 nan 8.250 nan 0.000 0.474 46 E N 4.104 124.400 120.200 0.160 0.000 2.199 46 E HA 0.279 4.627 4.350 -0.003 0.000 0.269 46 E C -2.353 174.207 176.600 -0.066 0.000 0.899 46 E CA -2.148 54.204 56.400 -0.080 0.000 0.772 46 E CB 1.902 31.546 29.700 -0.093 0.000 1.155 46 E HN 0.299 nan 8.360 nan 0.000 0.408 47 P HA 0.110 nan 4.420 nan 0.000 0.271 47 P C -0.192 177.031 177.300 -0.130 0.000 1.216 47 P CA -0.243 62.796 63.100 -0.101 0.000 0.776 47 P CB 0.958 32.510 31.700 -0.246 0.000 0.881 48 R N 0.882 121.303 120.500 -0.131 0.000 2.549 48 R HA 0.493 4.832 4.340 -0.003 0.000 0.344 48 R C 0.020 176.209 176.300 -0.186 0.000 0.979 48 R CA -0.237 55.773 56.100 -0.151 0.000 1.140 48 R CB 0.808 31.019 30.300 -0.148 0.000 1.377 48 R HN 0.563 nan 8.270 nan 0.000 0.541 49 A N 0.759 123.397 122.820 -0.302 0.000 2.486 49 A HA 0.606 4.925 4.320 -0.003 0.000 0.300 49 A C -2.263 175.028 177.584 -0.489 0.000 1.048 49 A CA -1.227 50.544 52.037 -0.443 0.000 0.696 49 A CB 1.901 20.437 19.000 -0.774 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.152 nan 4.420 nan 0.000 0.215 50 P C 1.443 178.672 177.300 -0.117 0.000 1.153 50 P CA 1.765 64.780 63.100 -0.143 0.000 0.853 50 P CB -0.120 31.572 31.700 -0.014 0.000 0.788 51 W N -1.011 120.287 121.300 -0.002 0.000 2.525 51 W HA 0.041 4.699 4.660 -0.003 0.000 0.259 51 W C 1.284 177.785 176.519 -0.030 0.000 1.253 51 W CA -0.004 57.329 57.345 -0.020 0.000 1.262 51 W CB -1.351 28.083 29.460 -0.043 0.000 1.122 51 W HN -0.090 nan 8.180 nan 0.000 0.607 52 I N 1.792 122.133 120.570 -0.381 0.000 3.059 52 I HA -0.071 4.097 4.170 -0.003 0.000 0.270 52 I C 2.140 178.317 176.117 0.100 0.000 1.238 52 I CA 1.072 62.245 61.300 -0.212 0.000 1.478 52 I CB -0.337 37.443 38.000 -0.366 0.000 1.097 52 I HN -0.123 nan 8.210 nan 0.000 0.455 53 E N -0.086 120.159 120.200 0.074 0.000 2.401 53 E HA -0.241 4.107 4.350 -0.003 0.000 0.199 53 E C 1.870 178.571 176.600 0.169 0.000 1.023 53 E CA 0.649 57.132 56.400 0.139 0.000 0.859 53 E CB -0.051 29.651 29.700 0.003 0.000 0.780 53 E HN 0.639 nan 8.360 nan 0.000 0.523 54 Q N 0.668 120.541 119.800 0.121 0.000 2.119 54 Q HA -0.088 4.250 4.340 -0.003 0.000 0.201 54 Q C 0.343 176.394 176.000 0.085 0.000 0.972 54 Q CA 0.590 56.453 55.803 0.100 0.000 0.847 54 Q CB 0.060 28.855 28.738 0.095 0.000 0.903 54 Q HN 0.218 nan 8.270 nan 0.000 0.433 55 E N 1.087 121.288 120.200 0.002 0.000 2.442 55 E HA 0.052 4.400 4.350 -0.003 0.000 0.262 55 E C 0.282 176.932 176.600 0.083 0.000 1.004 55 E CA 0.294 56.586 56.400 -0.180 0.000 0.928 55 E CB 0.319 29.412 29.700 -1.012 0.000 0.937 55 E HN 0.221 nan 8.360 nan 0.000 0.446 56 G N 2.877 111.735 108.800 0.096 0.000 2.653 56 G HA2 0.122 4.081 3.960 -0.003 0.000 0.265 56 G HA3 0.122 4.081 3.960 -0.003 0.000 0.265 56 G C -1.564 173.530 174.900 0.323 0.000 1.237 56 G CA -0.889 44.328 45.100 0.194 0.000 0.946 56 G HN 0.300 nan 8.290 nan 0.000 0.522 57 P HA -0.048 nan 4.420 nan 0.000 0.216 57 P C 1.385 178.847 177.300 0.270 0.000 1.150 57 P CA 1.253 64.543 63.100 0.316 0.000 0.837 57 P CB 0.227 32.041 31.700 0.190 0.000 0.786 58 E N -1.766 118.548 120.200 0.190 0.000 2.106 58 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 58 E C 1.963 178.634 176.600 0.119 0.000 0.984 58 E CA 0.834 57.315 56.400 0.135 0.000 0.806 58 E CB -0.755 29.006 29.700 0.103 0.000 0.750 58 E HN 0.313 nan 8.360 nan 0.000 0.458 59 Y N -0.313 119.968 120.300 -0.031 0.000 2.114 59 Y HA -0.278 4.270 4.550 -0.003 0.000 0.284 59 Y C 1.591 177.355 175.900 -0.226 0.000 1.143 59 Y CA 1.758 59.750 58.100 -0.181 0.000 1.135 59 Y CB -0.296 37.955 38.460 -0.349 0.000 0.980 59 Y HN 0.069 nan 8.280 nan 0.000 0.499 60 W N 0.860 122.345 121.300 0.309 0.000 2.363 60 W HA -0.168 4.490 4.660 -0.003 0.000 0.296 60 W C 2.219 178.775 176.519 0.061 0.000 1.212 60 W CA 0.997 58.451 57.345 0.183 0.000 1.260 60 W CB -0.387 29.189 29.460 0.193 0.000 1.131 60 W HN 0.083 nan 8.180 nan 0.000 0.530 61 D N 0.027 120.571 120.400 0.240 0.000 2.084 61 D HA -0.186 4.452 4.640 -0.003 0.000 0.194 61 D C 2.023 178.347 176.300 0.041 0.000 0.990 61 D CA 1.564 55.643 54.000 0.131 0.000 0.826 61 D CB -0.497 40.367 40.800 0.108 0.000 0.971 61 D HN 0.051 nan 8.370 nan 0.000 0.453 62 R N 1.026 121.513 120.500 -0.020 0.000 2.083 62 R HA -0.138 4.200 4.340 -0.003 0.000 0.237 62 R C 2.006 178.223 176.300 -0.139 0.000 1.137 62 R CA 1.386 57.436 56.100 -0.083 0.000 0.951 62 R CB -0.091 30.143 30.300 -0.109 0.000 0.851 62 R HN 0.031 nan 8.270 nan 0.000 0.434 63 E N -0.361 119.704 120.200 -0.225 0.000 2.077 63 E HA -0.152 4.197 4.350 -0.003 0.000 0.193 63 E C 2.011 178.545 176.600 -0.111 0.000 0.989 63 E CA 1.879 58.136 56.400 -0.239 0.000 0.800 63 E CB -0.358 29.108 29.700 -0.389 0.000 0.746 63 E HN 0.423 nan 8.360 nan 0.000 0.452 64 T N 1.216 115.773 114.554 0.006 0.000 2.746 64 T HA -0.182 4.166 4.350 -0.003 0.000 0.267 64 T C 1.871 176.525 174.700 -0.077 0.000 1.039 64 T CA 1.558 63.680 62.100 0.036 0.000 1.142 64 T CB -0.125 68.841 68.868 0.163 0.000 0.866 64 T HN 0.036 nan 8.240 nan 0.000 0.444 65 Q N 0.849 120.612 119.800 -0.062 0.000 2.084 65 Q HA 0.007 4.346 4.340 -0.003 0.000 0.202 65 Q C 2.065 177.976 176.000 -0.148 0.000 0.978 65 Q CA 1.415 57.170 55.803 -0.080 0.000 0.844 65 Q CB -0.668 28.040 28.738 -0.050 0.000 0.898 65 Q HN 0.583 nan 8.270 nan 0.000 0.426 66 I N -0.383 120.084 120.570 -0.171 0.000 2.118 66 I HA -0.349 3.820 4.170 -0.003 0.000 0.241 66 I C 2.174 178.107 176.117 -0.306 0.000 1.070 66 I CA 1.578 62.759 61.300 -0.198 0.000 1.327 66 I CB -0.391 37.501 38.000 -0.179 0.000 1.034 66 I HN 0.117 nan 8.210 nan 0.000 0.405 67 S N 0.205 115.631 115.700 -0.456 0.000 2.368 67 S HA -0.148 4.320 4.470 -0.003 0.000 0.224 67 S C 1.948 176.048 174.600 -0.832 0.000 1.029 67 S CA 1.091 58.802 58.200 -0.815 0.000 0.988 67 S CB -0.156 62.146 63.200 -1.497 0.000 0.838 67 S HN 0.340 nan 8.310 nan 0.000 0.462 68 K N 0.676 120.751 120.400 -0.541 0.000 2.026 68 K HA -0.071 4.248 4.320 -0.003 0.000 0.208 68 K C 2.310 178.800 176.600 -0.183 0.000 1.048 68 K CA 1.587 57.761 56.287 -0.189 0.000 0.929 68 K CB -0.501 31.983 32.500 -0.026 0.000 0.713 68 K HN 0.276 nan 8.250 nan 0.000 0.439 69 T N 1.074 115.510 114.554 -0.197 0.000 2.720 69 T HA -0.136 4.212 4.350 -0.003 0.000 0.268 69 T C 1.529 176.093 174.700 -0.228 0.000 1.037 69 T CA 1.524 63.524 62.100 -0.166 0.000 1.144 69 T CB -0.357 68.433 68.868 -0.131 0.000 0.864 69 T HN 0.347 nan 8.240 nan 0.000 0.444 70 N N 0.163 118.641 118.700 -0.370 0.000 2.104 70 N HA -0.114 4.625 4.740 -0.003 0.000 0.190 70 N C 1.920 176.927 175.510 -0.837 0.000 1.024 70 N CA 1.446 54.161 53.050 -0.560 0.000 0.853 70 N CB -0.137 37.816 38.487 -0.889 0.000 1.008 70 N HN 0.292 nan 8.380 nan 0.000 0.424 71 T N 1.158 115.219 114.554 -0.822 0.000 2.665 71 T HA -0.174 4.175 4.350 -0.003 0.000 0.268 71 T C 1.758 176.356 174.700 -0.170 0.000 1.035 71 T CA 1.142 62.983 62.100 -0.433 0.000 1.151 71 T CB -0.182 68.681 68.868 -0.009 0.000 0.862 71 T HN 0.269 nan 8.240 nan 0.000 0.438 72 Q N 0.573 120.292 119.800 -0.135 0.000 2.083 72 Q HA -0.012 4.326 4.340 -0.003 0.000 0.198 72 Q C 2.677 178.636 176.000 -0.069 0.000 0.969 72 Q CA 1.310 57.072 55.803 -0.068 0.000 0.838 72 Q CB -1.208 27.494 28.738 -0.059 0.000 0.900 72 Q HN 0.479 nan 8.270 nan 0.000 0.436 73 T N 0.811 115.309 114.554 -0.093 0.000 2.684 73 T HA -0.157 4.192 4.350 -0.003 0.000 0.267 73 T C 1.666 176.273 174.700 -0.155 0.000 1.036 73 T CA 1.362 63.397 62.100 -0.108 0.000 1.148 73 T CB -0.401 68.416 68.868 -0.086 0.000 0.863 73 T HN 0.287 nan 8.240 nan 0.000 0.436 74 Y N 1.059 121.288 120.300 -0.119 0.000 2.439 74 Y HA 0.046 4.594 4.550 -0.003 0.000 0.292 74 Y C 2.612 178.537 175.900 0.041 0.000 1.130 74 Y CA 0.601 58.707 58.100 0.010 0.000 1.254 74 Y CB -0.087 38.427 38.460 0.091 0.000 1.000 74 Y HN 0.066 nan 8.280 nan 0.000 0.554 75 R N -0.013 120.544 120.500 0.095 0.000 2.075 75 R HA -0.181 4.157 4.340 -0.003 0.000 0.232 75 R C 2.172 178.472 176.300 -0.000 0.000 1.126 75 R CA 1.584 57.722 56.100 0.064 0.000 0.963 75 R CB -0.264 30.066 30.300 0.049 0.000 0.858 75 R HN 0.399 nan 8.270 nan 0.000 0.435 76 E N 1.052 121.223 120.200 -0.049 0.000 2.077 76 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 76 E C 1.433 177.949 176.600 -0.140 0.000 0.989 76 E CA 1.372 57.718 56.400 -0.089 0.000 0.800 76 E CB -0.030 29.611 29.700 -0.098 0.000 0.746 76 E HN 0.411 nan 8.360 nan 0.000 0.452 77 N N 0.184 118.778 118.700 -0.176 0.000 2.104 77 N HA -0.179 4.559 4.740 -0.003 0.000 0.190 77 N C 2.099 177.489 175.510 -0.199 0.000 1.024 77 N CA 0.983 53.890 53.050 -0.238 0.000 0.853 77 N CB -0.087 38.214 38.487 -0.310 0.000 1.008 77 N HN 0.144 nan 8.380 nan 0.000 0.424 78 L N 1.006 122.194 121.223 -0.059 0.000 2.046 78 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 78 L C 2.504 179.340 176.870 -0.057 0.000 1.077 78 L CA 1.217 56.065 54.840 0.014 0.000 0.747 78 L CB -0.283 41.853 42.059 0.129 0.000 0.896 78 L HN 0.169 nan 8.230 nan 0.000 0.432 79 R N -0.865 119.592 120.500 -0.071 0.000 2.083 79 R HA -0.148 4.190 4.340 -0.003 0.000 0.237 79 R C 2.253 178.442 176.300 -0.185 0.000 1.137 79 R CA 1.961 58.007 56.100 -0.090 0.000 0.951 79 R CB -0.777 29.482 30.300 -0.069 0.000 0.851 79 R HN 0.341 nan 8.270 nan 0.000 0.434 80 T N 0.975 115.354 114.554 -0.292 0.000 2.708 80 T HA -0.149 4.200 4.350 -0.003 0.000 0.266 80 T C 1.967 176.229 174.700 -0.730 0.000 1.037 80 T CA 1.446 63.225 62.100 -0.535 0.000 1.146 80 T CB -0.290 68.208 68.868 -0.615 0.000 0.865 80 T HN 0.400 nan 8.240 nan 0.000 0.435 81 A N 1.313 123.774 122.820 -0.599 0.000 1.908 81 A HA -0.043 4.275 4.320 -0.003 0.000 0.218 81 A C 2.326 179.743 177.584 -0.277 0.000 1.181 81 A CA 1.273 52.952 52.037 -0.598 0.000 0.627 81 A CB -0.944 17.474 19.000 -0.969 0.000 0.818 81 A HN 0.477 nan 8.150 nan 0.000 0.445 82 L N -1.181 119.926 121.223 -0.194 0.000 2.012 82 L HA -0.251 4.088 4.340 -0.003 0.000 0.210 82 L C 2.966 179.824 176.870 -0.021 0.000 1.073 82 L CA 1.780 56.578 54.840 -0.071 0.000 0.748 82 L CB -0.508 41.524 42.059 -0.045 0.000 0.891 82 L HN 0.408 nan 8.230 nan 0.000 0.431 83 R N -1.178 119.277 120.500 -0.075 0.000 2.073 83 R HA -0.178 4.160 4.340 -0.003 0.000 0.234 83 R C 2.310 178.662 176.300 0.087 0.000 1.134 83 R CA 1.369 57.467 56.100 -0.005 0.000 0.952 83 R CB -0.397 29.887 30.300 -0.026 0.000 0.850 83 R HN 0.269 nan 8.270 nan 0.000 0.433 84 Y N -0.733 119.462 120.300 -0.175 0.000 2.333 84 Y HA -0.177 4.371 4.550 -0.003 0.000 0.290 84 Y C 1.272 176.906 175.900 -0.445 0.000 1.144 84 Y CA 0.660 58.561 58.100 -0.331 0.000 1.228 84 Y CB -0.402 37.790 38.460 -0.445 0.000 0.985 84 Y HN 0.120 nan 8.280 nan 0.000 0.542 85 Y N -0.217 120.132 120.300 0.082 0.000 2.555 85 Y HA 0.194 4.744 4.550 0.000 0.000 0.259 85 Y C 0.327 176.257 175.900 0.050 0.000 1.179 85 Y CA -0.734 57.407 58.100 0.069 0.000 1.230 85 Y CB -0.368 38.151 38.460 0.098 0.000 1.146 85 Y HN 0.047 nan 8.280 nan 0.000 0.526 86 N N 1.296 120.074 118.700 0.131 0.000 2.727 86 N HA -0.229 4.510 4.740 -0.003 0.000 0.249 86 N C -0.714 174.857 175.510 0.101 0.000 1.048 86 N CA 0.769 53.874 53.050 0.090 0.000 0.714 86 N CB -1.311 37.219 38.487 0.072 0.000 0.959 86 N HN 0.563 nan 8.380 nan 0.000 0.544 87 Q N 0.058 119.920 119.800 0.102 0.000 2.235 87 Q HA 0.483 4.821 4.340 -0.003 0.000 0.256 87 Q C 0.538 176.589 176.000 0.086 0.000 0.951 87 Q CA -0.598 55.263 55.803 0.098 0.000 0.890 87 Q CB 1.539 30.310 28.738 0.055 0.000 1.279 87 Q HN 0.356 nan 8.270 nan 0.000 0.444 88 S N 0.811 116.576 115.700 0.109 0.000 2.632 88 S HA 0.093 4.561 4.470 -0.003 0.000 0.267 88 S C 0.343 175.011 174.600 0.113 0.000 1.276 88 S CA -0.444 57.812 58.200 0.093 0.000 0.998 88 S CB 0.722 63.970 63.200 0.080 0.000 0.953 88 S HN 0.653 nan 8.310 nan 0.000 0.547 89 E N 0.781 121.031 120.200 0.085 0.000 2.437 89 E HA 0.196 4.544 4.350 -0.003 0.000 0.189 89 E C 1.352 178.002 176.600 0.083 0.000 1.054 89 E CA 0.263 56.715 56.400 0.087 0.000 0.874 89 E CB 0.077 29.812 29.700 0.058 0.000 1.011 89 E HN 0.725 nan 8.360 nan 0.000 0.474 90 A N 1.340 124.208 122.820 0.080 0.000 2.030 90 A HA 0.190 4.509 4.320 -0.003 0.000 0.215 90 A C 1.399 179.011 177.584 0.046 0.000 1.164 90 A CA 0.549 52.619 52.037 0.055 0.000 0.697 90 A CB 0.082 19.108 19.000 0.042 0.000 0.827 90 A HN 0.214 nan 8.150 nan 0.000 0.457 91 G N -0.441 108.404 108.800 0.075 0.000 2.476 91 G HA2 0.464 4.422 3.960 -0.003 0.000 0.286 91 G HA3 0.464 4.422 3.960 -0.003 0.000 0.286 91 G C -0.385 174.458 174.900 -0.096 0.000 1.177 91 G CA -0.128 44.958 45.100 -0.024 0.000 0.870 91 G HN 0.158 nan 8.290 nan 0.000 0.528 92 S N 0.594 116.134 115.700 -0.267 0.000 2.508 92 S HA 0.514 4.982 4.470 -0.003 0.000 0.284 92 S C -0.486 173.786 174.600 -0.546 0.000 1.192 92 S CA -0.538 57.523 58.200 -0.232 0.000 1.070 92 S CB 0.732 63.853 63.200 -0.131 0.000 1.004 92 S HN 0.588 nan 8.310 nan 0.000 0.493 93 H N 1.051 120.116 119.070 -0.007 0.000 2.894 93 H HA 0.581 5.137 4.556 -0.001 0.000 0.368 93 H C -0.858 174.453 175.328 -0.028 0.000 1.181 93 H CA -0.742 55.258 56.048 -0.080 0.000 1.146 93 H CB 1.541 31.277 29.762 -0.043 0.000 1.839 93 H HN 0.404 nan 8.280 nan 0.000 0.557 94 I N 2.314 122.895 120.570 0.018 0.000 2.534 94 I HA 0.287 4.456 4.170 -0.003 0.000 0.288 94 I C -0.479 175.731 176.117 0.155 0.000 1.077 94 I CA -0.449 60.897 61.300 0.077 0.000 1.051 94 I CB 2.230 40.243 38.000 0.021 0.000 1.234 94 I HN 0.210 nan 8.210 nan 0.000 0.425 95 I N 5.623 126.370 120.570 0.295 0.000 2.412 95 I HA 0.392 4.560 4.170 -0.003 0.000 0.296 95 I C -0.413 175.913 176.117 0.348 0.000 0.987 95 I CA -0.376 61.156 61.300 0.386 0.000 1.180 95 I CB 1.756 40.047 38.000 0.486 0.000 1.340 95 I HN 0.534 nan 8.210 nan 0.000 0.455 96 Q N 5.271 125.269 119.800 0.331 0.000 2.394 96 Q HA 0.626 4.964 4.340 -0.003 0.000 0.273 96 Q C -0.925 175.235 176.000 0.267 0.000 1.089 96 Q CA -0.949 55.019 55.803 0.275 0.000 0.812 96 Q CB 3.294 32.158 28.738 0.210 0.000 1.353 96 Q HN 0.451 nan 8.270 nan 0.000 0.438 97 R N 2.393 122.980 120.500 0.146 0.000 2.621 97 R HA 0.578 4.917 4.340 -0.003 0.000 0.284 97 R C -1.590 174.635 176.300 -0.124 0.000 0.998 97 R CA -0.502 55.515 56.100 -0.139 0.000 0.895 97 R CB 1.360 31.422 30.300 -0.397 0.000 1.195 97 R HN 0.778 nan 8.270 nan 0.000 0.450 98 M N 3.229 122.742 119.600 -0.145 0.000 2.321 98 M HA 0.514 4.992 4.480 -0.003 0.000 0.315 98 M C -1.632 174.590 176.300 -0.129 0.000 1.052 98 M CA -0.952 54.193 55.300 -0.258 0.000 0.936 98 M CB 1.957 34.407 32.600 -0.250 0.000 1.639 98 M HN 0.609 nan 8.290 nan 0.000 0.433 99 Y N 0.433 120.554 120.300 -0.298 0.000 2.597 99 Y HA 0.980 5.528 4.550 -0.003 0.000 0.340 99 Y C -0.507 175.423 175.900 0.049 0.000 1.097 99 Y CA -0.120 57.938 58.100 -0.069 0.000 1.037 99 Y CB 1.501 39.923 38.460 -0.063 0.000 1.305 99 Y HN 1.194 nan 8.280 nan 0.000 0.463 100 G N -0.204 108.741 108.800 0.240 0.000 2.350 100 G HA2 0.427 4.385 3.960 -0.003 0.000 0.276 100 G HA3 0.427 4.385 3.960 -0.003 0.000 0.276 100 G C -1.589 173.507 174.900 0.326 0.000 1.313 100 G CA -0.409 44.811 45.100 0.199 0.000 0.903 100 G HN 1.726 nan 8.290 nan 0.000 0.490 101 c N -0.989 117.750 118.600 0.231 0.000 2.888 101 c HA 0.857 5.425 4.570 -0.003 0.000 0.308 101 c C -1.448 172.753 174.090 0.186 0.000 1.213 101 c CA -1.257 55.194 56.329 0.203 0.000 1.461 101 c CB 1.637 44.196 42.510 0.081 0.000 1.934 101 c HN 0.735 nan 8.230 nan 0.000 0.474 102 D N 1.569 122.080 120.400 0.184 0.000 2.192 102 D HA 0.616 5.254 4.640 -0.003 0.000 0.246 102 D C -0.004 176.338 176.300 0.069 0.000 1.042 102 D CA -0.047 54.036 54.000 0.139 0.000 0.847 102 D CB 2.084 42.984 40.800 0.166 0.000 1.186 102 D HN 0.887 nan 8.370 nan 0.000 0.461 103 V N -0.949 119.004 119.914 0.064 0.000 2.815 103 V HA 0.948 5.066 4.120 -0.003 0.000 0.314 103 V C 0.632 176.747 176.094 0.035 0.000 1.064 103 V CA -0.830 61.494 62.300 0.040 0.000 0.952 103 V CB 1.573 33.417 31.823 0.035 0.000 1.020 103 V HN 0.468 nan 8.190 nan 0.000 0.439 104 G N 1.623 110.432 108.800 0.015 0.000 2.588 104 G HA2 0.516 4.474 3.960 -0.003 0.000 0.281 104 G HA3 0.516 4.474 3.960 -0.003 0.000 0.281 104 G C -1.702 173.209 174.900 0.018 0.000 1.236 104 G CA -1.138 43.962 45.100 0.001 0.000 0.969 104 G HN 0.647 nan 8.290 nan 0.000 0.504 105 P HA -0.093 nan 4.420 nan 0.000 0.217 105 P C 1.097 178.413 177.300 0.027 0.000 1.148 105 P CA 1.537 64.648 63.100 0.019 0.000 0.828 105 P CB 0.156 31.853 31.700 -0.004 0.000 0.783 106 D N -2.297 118.109 120.400 0.010 0.000 2.340 106 D HA 0.078 4.717 4.640 -0.003 0.000 0.220 106 D C 1.426 177.725 176.300 -0.001 0.000 1.039 106 D CA 0.647 54.648 54.000 0.002 0.000 0.866 106 D CB -0.921 39.875 40.800 -0.006 0.000 0.913 106 D HN 0.221 nan 8.370 nan 0.000 0.523 107 G N 0.650 109.456 108.800 0.010 0.000 2.179 107 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.260 107 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.260 107 G C 0.292 175.183 174.900 -0.014 0.000 0.977 107 G CA -0.027 45.072 45.100 -0.001 0.000 0.641 107 G HN 0.446 nan 8.290 nan 0.000 0.533 108 R N -0.430 120.062 120.500 -0.012 0.000 2.594 108 R HA 0.442 4.780 4.340 -0.003 0.000 0.272 108 R C 0.720 177.009 176.300 -0.019 0.000 1.074 108 R CA -0.742 55.346 56.100 -0.020 0.000 1.105 108 R CB 0.614 30.903 30.300 -0.020 0.000 1.008 108 R HN 0.278 nan 8.270 nan 0.000 0.472 109 L N 3.384 124.590 121.223 -0.028 0.000 2.601 109 L HA -0.116 4.222 4.340 -0.003 0.000 0.277 109 L C 0.347 177.201 176.870 -0.027 0.000 1.219 109 L CA 0.621 55.444 54.840 -0.029 0.000 0.915 109 L CB 0.374 42.408 42.059 -0.042 0.000 1.160 109 L HN 0.606 nan 8.230 nan 0.000 0.494 110 L N 4.893 126.104 121.223 -0.019 0.000 2.200 110 L HA 0.335 4.673 4.340 -0.003 0.000 0.200 110 L C 0.824 177.661 176.870 -0.054 0.000 1.072 110 L CA 1.146 55.972 54.840 -0.024 0.000 0.787 110 L CB -0.464 41.594 42.059 -0.003 0.000 0.957 110 L HN 0.927 nan 8.230 nan 0.000 0.459 111 R N -2.286 118.171 120.500 -0.072 0.000 2.709 111 R HA 0.572 4.910 4.340 -0.003 0.000 0.270 111 R C -0.832 175.330 176.300 -0.231 0.000 1.038 111 R CA -0.416 55.576 56.100 -0.179 0.000 0.872 111 R CB 0.398 30.541 30.300 -0.262 0.000 1.259 111 R HN -0.051 nan 8.270 nan 0.000 0.473 112 G N 0.709 109.328 108.800 -0.301 0.000 2.489 112 G HA2 0.714 4.672 3.960 -0.003 0.000 0.327 112 G HA3 0.714 4.672 3.960 -0.003 0.000 0.327 112 G C -1.728 172.939 174.900 -0.388 0.000 1.189 112 G CA -0.761 44.228 45.100 -0.185 0.000 0.962 112 G HN 0.378 nan 8.290 nan 0.000 0.486 113 Y N -0.711 119.648 120.300 0.099 0.000 2.534 113 Y HA 0.552 5.101 4.550 -0.002 0.000 0.345 113 Y C -0.945 175.062 175.900 0.178 0.000 1.031 113 Y CA -1.145 57.020 58.100 0.108 0.000 1.022 113 Y CB 3.127 41.634 38.460 0.078 0.000 1.292 113 Y HN 0.477 nan 8.280 nan 0.000 0.459 114 D N 1.928 122.538 120.400 0.349 0.000 2.365 114 D HA 0.284 4.922 4.640 -0.003 0.000 0.235 114 D C -1.522 175.035 176.300 0.428 0.000 1.368 114 D CA -0.386 53.822 54.000 0.348 0.000 1.001 114 D CB 0.877 41.893 40.800 0.360 0.000 1.364 114 D HN 0.641 nan 8.370 nan 0.000 0.577 115 Q N 2.056 121.997 119.800 0.235 0.000 2.375 115 Q HA 0.553 4.891 4.340 -0.003 0.000 0.271 115 Q C -1.149 174.944 176.000 0.154 0.000 1.074 115 Q CA -0.944 55.056 55.803 0.328 0.000 0.808 115 Q CB 2.631 31.521 28.738 0.253 0.000 1.327 115 Q HN 0.365 nan 8.270 nan 0.000 0.441 116 Y N -0.163 120.363 120.300 0.376 0.000 2.536 116 Y HA 0.792 5.340 4.550 -0.003 0.000 0.347 116 Y C -0.374 175.750 175.900 0.374 0.000 1.000 116 Y CA -0.979 57.354 58.100 0.389 0.000 1.051 116 Y CB 2.245 40.986 38.460 0.469 0.000 1.259 116 Y HN 0.716 nan 8.280 nan 0.000 0.468 117 A N 1.499 124.607 122.820 0.480 0.000 2.498 117 A HA 0.750 5.068 4.320 -0.003 0.000 0.298 117 A C -2.496 175.314 177.584 0.378 0.000 1.075 117 A CA -0.754 51.520 52.037 0.395 0.000 0.714 117 A CB 1.481 20.644 19.000 0.271 0.000 1.299 117 A HN 0.659 nan 8.150 nan 0.000 0.407 118 Y N 1.065 121.466 120.300 0.168 0.000 2.338 118 Y HA 0.439 4.990 4.550 0.001 0.000 0.333 118 Y C -0.351 175.574 175.900 0.042 0.000 0.968 118 Y CA -0.840 57.291 58.100 0.052 0.000 1.123 118 Y CB 1.250 39.672 38.460 -0.064 0.000 1.165 118 Y HN 0.877 nan 8.280 nan 0.000 0.452 119 D N 4.511 124.663 120.400 -0.414 0.000 2.708 119 D HA -0.189 4.449 4.640 -0.003 0.000 0.236 119 D C 1.188 177.427 176.300 -0.101 0.000 1.146 119 D CA 1.965 55.777 54.000 -0.312 0.000 0.662 119 D CB -1.147 39.386 40.800 -0.446 0.000 1.059 119 D HN 1.285 nan 8.370 nan 0.000 0.428 120 G N -0.746 108.048 108.800 -0.011 0.000 2.155 120 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.257 120 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.257 120 G C 0.288 175.227 174.900 0.066 0.000 0.983 120 G CA 0.851 45.972 45.100 0.036 0.000 0.676 120 G HN 0.492 nan 8.290 nan 0.000 0.528 121 K N 0.510 120.965 120.400 0.092 0.000 2.207 121 K HA 0.387 4.705 4.320 -0.003 0.000 0.255 121 K C -0.671 176.055 176.600 0.210 0.000 0.941 121 K CA -1.069 55.295 56.287 0.129 0.000 0.825 121 K CB 1.080 33.649 32.500 0.115 0.000 1.119 121 K HN 0.044 nan 8.250 nan 0.000 0.430 122 D N 1.624 122.145 120.400 0.201 0.000 2.583 122 D HA -0.120 4.518 4.640 -0.003 0.000 0.232 122 D C 0.127 176.619 176.300 0.321 0.000 1.128 122 D CA 0.780 54.929 54.000 0.248 0.000 0.859 122 D CB 0.302 41.215 40.800 0.188 0.000 1.169 122 D HN 0.461 nan 8.370 nan 0.000 0.481 123 Y N 2.762 123.204 120.300 0.237 0.000 2.624 123 Y HA 0.414 4.962 4.550 -0.004 0.000 0.260 123 Y C 0.212 176.206 175.900 0.157 0.000 1.090 123 Y CA 0.127 58.358 58.100 0.219 0.000 1.347 123 Y CB 0.653 39.268 38.460 0.259 0.000 1.349 123 Y HN 0.421 nan 8.280 nan 0.000 0.502 124 I N 0.599 121.334 120.570 0.275 0.000 2.775 124 I HA 0.620 4.788 4.170 -0.003 0.000 0.295 124 I C -1.936 174.489 176.117 0.512 0.000 1.287 124 I CA -1.020 60.388 61.300 0.180 0.000 1.029 124 I CB 2.101 39.986 38.000 -0.192 0.000 1.282 124 I HN 0.168 nan 8.210 nan 0.000 0.426 125 A N 6.317 129.465 122.820 0.547 0.000 2.459 125 A HA 0.572 4.891 4.320 -0.003 0.000 0.296 125 A C -1.529 176.394 177.584 0.566 0.000 1.039 125 A CA -0.505 51.878 52.037 0.577 0.000 0.698 125 A CB 1.553 20.773 19.000 0.368 0.000 1.261 125 A HN 0.610 nan 8.150 nan 0.000 0.405 126 L N 2.560 124.043 121.223 0.433 0.000 2.513 126 L HA 0.142 4.480 4.340 -0.003 0.000 0.272 126 L C 0.202 177.028 176.870 -0.074 0.000 1.187 126 L CA 0.304 55.036 54.840 -0.180 0.000 0.895 126 L CB -0.293 41.602 42.059 -0.274 0.000 1.147 126 L HN 0.709 nan 8.230 nan 0.000 0.483 127 N N 3.464 122.072 118.700 -0.154 0.000 2.371 127 N HA -0.041 4.697 4.740 -0.003 0.000 0.243 127 N C 0.818 176.256 175.510 -0.120 0.000 1.287 127 N CA -0.071 52.930 53.050 -0.082 0.000 0.911 127 N CB 0.378 38.822 38.487 -0.071 0.000 1.142 127 N HN 0.689 nan 8.380 nan 0.000 0.451 128 E N 0.210 120.353 120.200 -0.095 0.000 2.267 128 E HA -0.218 4.130 4.350 -0.003 0.000 0.197 128 E C 0.289 176.814 176.600 -0.125 0.000 0.998 128 E CA 1.043 57.365 56.400 -0.130 0.000 0.830 128 E CB 0.080 29.715 29.700 -0.108 0.000 0.751 128 E HN 0.548 nan 8.360 nan 0.000 0.491 129 D N 0.255 120.589 120.400 -0.110 0.000 2.350 129 D HA -0.198 4.440 4.640 -0.003 0.000 0.216 129 D C 1.117 177.343 176.300 -0.123 0.000 0.968 129 D CA 0.500 54.439 54.000 -0.102 0.000 0.894 129 D CB -0.451 40.299 40.800 -0.083 0.000 0.909 129 D HN 0.374 nan 8.370 nan 0.000 0.520 130 L N -0.401 120.723 121.223 -0.165 0.000 4.001 130 L HA -0.263 4.075 4.340 -0.003 0.000 0.413 130 L C 0.598 177.346 176.870 -0.203 0.000 1.185 130 L CA 0.701 55.428 54.840 -0.188 0.000 0.963 130 L CB -2.634 39.353 42.059 -0.120 0.000 1.976 130 L HN 0.376 nan 8.230 nan 0.000 0.939 131 S N -3.653 111.911 115.700 -0.225 0.000 2.744 131 S HA 0.302 4.770 4.470 -0.003 0.000 0.265 131 S C 0.352 174.830 174.600 -0.204 0.000 1.065 131 S CA 0.255 58.350 58.200 -0.175 0.000 1.191 131 S CB 1.036 64.182 63.200 -0.090 0.000 1.150 131 S HN 0.506 nan 8.310 nan 0.000 0.646 132 S N -0.384 115.136 115.700 -0.300 0.000 2.651 132 S HA 0.842 5.310 4.470 -0.003 0.000 0.279 132 S C -1.824 172.537 174.600 -0.399 0.000 1.148 132 S CA -0.954 57.108 58.200 -0.230 0.000 0.837 132 S CB 0.760 63.928 63.200 -0.053 0.000 1.138 132 S HN 0.434 nan 8.310 nan 0.000 0.478 133 W N 0.027 121.370 121.300 0.071 0.000 2.781 133 W HA 0.634 5.292 4.660 -0.004 0.000 0.345 133 W C -0.610 175.936 176.519 0.045 0.000 1.085 133 W CA -0.595 56.801 57.345 0.085 0.000 1.198 133 W CB 2.039 31.556 29.460 0.095 0.000 1.423 133 W HN 0.591 nan 8.180 nan 0.000 0.532 134 T N 2.321 117.059 114.554 0.307 0.000 2.772 134 T HA 0.625 4.974 4.350 -0.003 0.000 0.288 134 T C -0.267 174.515 174.700 0.136 0.000 0.994 134 T CA -0.437 61.768 62.100 0.175 0.000 0.951 134 T CB 0.660 69.610 68.868 0.137 0.000 0.933 134 T HN 0.492 nan 8.240 nan 0.000 0.447 135 A N 2.199 125.040 122.820 0.035 0.000 2.301 135 A HA 0.747 5.065 4.320 -0.003 0.000 0.312 135 A C 1.295 178.841 177.584 -0.064 0.000 1.182 135 A CA -0.567 51.413 52.037 -0.095 0.000 0.826 135 A CB 0.513 19.395 19.000 -0.196 0.000 1.134 135 A HN 0.947 nan 8.150 nan 0.000 0.501 136 A N 1.889 124.665 122.820 -0.074 0.000 2.072 136 A HA 0.364 4.682 4.320 -0.003 0.000 0.216 136 A C 0.547 178.133 177.584 0.002 0.000 1.156 136 A CA 1.532 53.573 52.037 0.007 0.000 0.701 136 A CB -0.323 18.722 19.000 0.075 0.000 0.816 136 A HN 0.955 nan 8.150 nan 0.000 0.458 137 D N -4.752 115.614 120.400 -0.057 0.000 2.768 137 D HA 0.225 4.864 4.640 -0.003 0.000 0.327 137 D C 0.619 176.843 176.300 -0.128 0.000 1.302 137 D CA 0.290 54.270 54.000 -0.034 0.000 0.897 137 D CB -0.171 40.677 40.800 0.081 0.000 1.420 137 D HN -0.047 nan 8.370 nan 0.000 0.494 138 T N -3.146 111.336 114.554 -0.120 0.000 2.962 138 T HA 0.050 4.399 4.350 -0.003 0.000 0.270 138 T C 1.801 176.317 174.700 -0.306 0.000 1.088 138 T CA 1.302 63.290 62.100 -0.187 0.000 1.127 138 T CB -0.566 68.213 68.868 -0.148 0.000 0.883 138 T HN 0.568 nan 8.240 nan 0.000 0.493 139 A N 2.135 124.746 122.820 -0.349 0.000 1.841 139 A HA 0.399 4.717 4.320 -0.003 0.000 0.214 139 A C 2.890 180.205 177.584 -0.447 0.000 1.195 139 A CA 1.711 53.456 52.037 -0.486 0.000 0.611 139 A CB -1.533 17.037 19.000 -0.718 0.000 0.835 139 A HN 0.725 nan 8.150 nan 0.000 0.443 140 A N -0.557 121.915 122.820 -0.580 0.000 1.948 140 A HA -0.280 4.039 4.320 -0.003 0.000 0.220 140 A C 2.072 179.290 177.584 -0.610 0.000 1.177 140 A CA 1.895 53.342 52.037 -0.985 0.000 0.636 140 A CB -0.707 17.659 19.000 -1.057 0.000 0.815 140 A HN 0.688 nan 8.150 nan 0.000 0.449 141 Q N -0.753 118.790 119.800 -0.429 0.000 2.234 141 Q HA -0.144 4.194 4.340 -0.003 0.000 0.206 141 Q C 1.869 177.649 176.000 -0.366 0.000 0.980 141 Q CA 1.175 56.778 55.803 -0.334 0.000 0.869 141 Q CB -0.284 28.311 28.738 -0.239 0.000 0.912 141 Q HN 0.639 nan 8.270 nan 0.000 0.436 142 I N 0.260 120.558 120.570 -0.453 0.000 2.202 142 I HA -0.206 3.962 4.170 -0.003 0.000 0.242 142 I C 2.126 177.998 176.117 -0.410 0.000 1.091 142 I CA 1.461 62.476 61.300 -0.475 0.000 1.368 142 I CB -1.478 36.031 38.000 -0.818 0.000 1.058 142 I HN 0.172 nan 8.210 nan 0.000 0.410 143 T N 0.514 114.793 114.554 -0.459 0.000 2.746 143 T HA -0.251 4.097 4.350 -0.003 0.000 0.267 143 T C 1.880 176.039 174.700 -0.901 0.000 1.039 143 T CA 1.639 63.324 62.100 -0.692 0.000 1.142 143 T CB -0.221 68.177 68.868 -0.784 0.000 0.866 143 T HN 0.382 nan 8.240 nan 0.000 0.444 144 Q N 0.760 120.135 119.800 -0.707 0.000 2.077 144 Q HA -0.191 4.147 4.340 -0.003 0.000 0.206 144 Q C 2.460 178.285 176.000 -0.291 0.000 0.989 144 Q CA 1.552 57.034 55.803 -0.535 0.000 0.853 144 Q CB -0.057 28.493 28.738 -0.314 0.000 0.907 144 Q HN 0.453 nan 8.270 nan 0.000 0.418 145 R N 0.159 120.520 120.500 -0.231 0.000 2.083 145 R HA -0.162 4.176 4.340 -0.003 0.000 0.237 145 R C 2.445 178.695 176.300 -0.083 0.000 1.137 145 R CA 1.907 57.932 56.100 -0.126 0.000 0.951 145 R CB -0.166 30.052 30.300 -0.136 0.000 0.851 145 R HN 0.185 nan 8.270 nan 0.000 0.434 146 K N -0.519 119.804 120.400 -0.129 0.000 2.032 146 K HA -0.186 4.133 4.320 -0.003 0.000 0.209 146 K C 1.871 178.560 176.600 0.149 0.000 1.048 146 K CA 1.644 57.921 56.287 -0.017 0.000 0.927 146 K CB -0.127 32.347 32.500 -0.044 0.000 0.712 146 K HN 0.205 nan 8.250 nan 0.000 0.441 147 W N 1.506 122.680 121.300 -0.210 0.000 2.418 147 W HA -0.043 4.616 4.660 -0.003 0.000 0.292 147 W C 1.785 178.293 176.519 -0.020 0.000 1.213 147 W CA 0.560 57.782 57.345 -0.205 0.000 1.283 147 W CB -0.750 28.370 29.460 -0.566 0.000 1.119 147 W HN 0.212 nan 8.180 nan 0.000 0.542 148 E N 0.145 120.472 120.200 0.211 0.000 2.085 148 E HA -0.180 4.169 4.350 -0.003 0.000 0.194 148 E C 2.341 179.024 176.600 0.138 0.000 0.994 148 E CA 1.709 58.236 56.400 0.211 0.000 0.801 148 E CB -0.501 29.294 29.700 0.157 0.000 0.743 148 E HN 0.127 nan 8.360 nan 0.000 0.453 149 A N 1.215 124.091 122.820 0.093 0.000 1.933 149 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 149 A C 2.264 179.888 177.584 0.068 0.000 1.175 149 A CA 1.635 53.710 52.037 0.064 0.000 0.628 149 A CB -0.427 18.596 19.000 0.039 0.000 0.814 149 A HN 0.279 nan 8.150 nan 0.000 0.444 150 A N -1.691 121.181 122.820 0.087 0.000 2.251 150 A HA 0.295 4.613 4.320 -0.003 0.000 0.209 150 A C 1.049 178.670 177.584 0.062 0.000 1.187 150 A CA 0.316 52.390 52.037 0.060 0.000 0.823 150 A CB -0.314 18.715 19.000 0.048 0.000 0.846 150 A HN 0.456 nan 8.150 nan 0.000 0.486 151 R N -1.381 119.181 120.500 0.105 0.000 3.416 151 R HA -0.164 4.175 4.340 -0.003 0.000 0.263 151 R C 0.707 177.076 176.300 0.116 0.000 1.053 151 R CA 0.482 56.651 56.100 0.115 0.000 0.705 151 R CB -2.400 27.942 30.300 0.069 0.000 1.124 151 R HN 0.352 nan 8.270 nan 0.000 0.444 152 V N -0.228 119.782 119.914 0.159 0.000 2.343 152 V HA -0.317 3.801 4.120 -0.003 0.000 0.247 152 V C 2.665 178.890 176.094 0.218 0.000 1.051 152 V CA 2.360 64.719 62.300 0.098 0.000 1.036 152 V CB -0.494 31.239 31.823 -0.150 0.000 0.654 152 V HN 0.700 nan 8.190 nan 0.000 0.451 153 A N -0.012 123.031 122.820 0.373 0.000 1.873 153 A HA -0.311 4.008 4.320 -0.003 0.000 0.218 153 A C 2.097 179.687 177.584 0.010 0.000 1.193 153 A CA 2.274 54.354 52.037 0.072 0.000 0.629 153 A CB -0.651 18.276 19.000 -0.123 0.000 0.826 153 A HN 0.559 nan 8.150 nan 0.000 0.447 154 E N -0.103 120.120 120.200 0.039 0.000 2.114 154 E HA -0.252 4.097 4.350 -0.003 0.000 0.199 154 E C 2.270 178.886 176.600 0.026 0.000 1.008 154 E CA 2.028 58.441 56.400 0.022 0.000 0.810 154 E CB -0.254 29.464 29.700 0.031 0.000 0.739 154 E HN 0.804 nan 8.360 nan 0.000 0.456 155 Q N -0.078 119.743 119.800 0.035 0.000 2.137 155 Q HA -0.114 4.224 4.340 -0.003 0.000 0.198 155 Q C 1.615 177.648 176.000 0.054 0.000 0.960 155 Q CA 1.052 56.874 55.803 0.031 0.000 0.847 155 Q CB 0.027 28.768 28.738 0.004 0.000 0.915 155 Q HN 0.233 nan 8.270 nan 0.000 0.448 156 D N 0.859 121.289 120.400 0.050 0.000 2.092 156 D HA -0.179 4.459 4.640 -0.003 0.000 0.193 156 D C 1.776 178.149 176.300 0.122 0.000 0.994 156 D CA 1.108 55.160 54.000 0.086 0.000 0.828 156 D CB -0.139 40.697 40.800 0.060 0.000 0.963 156 D HN 0.094 nan 8.370 nan 0.000 0.450 157 R N 0.319 120.845 120.500 0.044 0.000 2.103 157 R HA -0.180 4.159 4.340 -0.003 0.000 0.242 157 R C 2.072 178.392 176.300 0.034 0.000 1.142 157 R CA 1.639 57.750 56.100 0.018 0.000 0.960 157 R CB -0.247 30.041 30.300 -0.020 0.000 0.858 157 R HN 0.153 nan 8.270 nan 0.000 0.439 158 A N 0.007 122.857 122.820 0.050 0.000 1.902 158 A HA -0.233 4.086 4.320 -0.003 0.000 0.217 158 A C 2.015 179.641 177.584 0.069 0.000 1.181 158 A CA 1.481 53.546 52.037 0.046 0.000 0.623 158 A CB -0.862 18.169 19.000 0.051 0.000 0.818 158 A HN 0.662 nan 8.150 nan 0.000 0.443 159 Y N 0.435 120.747 120.300 0.019 0.000 2.163 159 Y HA -0.099 4.449 4.550 -0.003 0.000 0.288 159 Y C 1.896 177.836 175.900 0.066 0.000 1.136 159 Y CA 1.795 59.922 58.100 0.045 0.000 1.147 159 Y CB -0.358 38.135 38.460 0.056 0.000 0.987 159 Y HN 0.186 nan 8.280 nan 0.000 0.509 160 L N 0.172 121.371 121.223 -0.040 0.000 2.083 160 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 160 L C 2.239 179.021 176.870 -0.147 0.000 1.083 160 L CA 1.809 56.587 54.840 -0.105 0.000 0.752 160 L CB -0.479 41.623 42.059 0.071 0.000 0.899 160 L HN 0.282 nan 8.230 nan 0.000 0.433 161 E N -0.614 119.528 120.200 -0.097 0.000 2.299 161 E HA -0.034 4.315 4.350 -0.003 0.000 0.193 161 E C 1.736 178.276 176.600 -0.100 0.000 0.998 161 E CA 0.575 56.925 56.400 -0.083 0.000 0.851 161 E CB 0.160 29.829 29.700 -0.051 0.000 0.795 161 E HN 0.541 nan 8.360 nan 0.000 0.492 162 G N 0.794 109.515 108.800 -0.131 0.000 2.529 162 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.220 162 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.220 162 G C 1.077 175.874 174.900 -0.173 0.000 1.976 162 G CA -0.261 44.771 45.100 -0.114 0.000 0.789 162 G HN 0.109 nan 8.290 nan 0.000 0.695 163 L N 0.743 121.844 121.223 -0.203 0.000 2.131 163 L HA -0.000 4.338 4.340 -0.003 0.000 0.210 163 L C 2.675 179.365 176.870 -0.300 0.000 1.092 163 L CA 1.822 56.556 54.840 -0.177 0.000 0.759 163 L CB -0.719 41.348 42.059 0.013 0.000 0.903 163 L HN 0.374 nan 8.230 nan 0.000 0.435 164 c N -1.110 117.095 118.600 -0.658 0.000 2.413 164 c HA -0.158 4.411 4.570 -0.003 0.000 0.277 164 c C 2.906 176.878 174.090 -0.197 0.000 1.228 164 c CA 1.528 57.591 56.329 -0.442 0.000 1.731 164 c CB -0.974 41.234 42.510 -0.504 0.000 2.042 164 c HN 0.604 nan 8.230 nan 0.000 0.468 165 V N -0.495 119.306 119.914 -0.187 0.000 2.548 165 V HA -0.103 4.015 4.120 -0.003 0.000 0.249 165 V C 2.086 178.094 176.094 -0.144 0.000 1.055 165 V CA 2.353 64.576 62.300 -0.128 0.000 1.065 165 V CB -1.040 30.725 31.823 -0.096 0.000 0.681 165 V HN 0.636 nan 8.190 nan 0.000 0.462 166 E N 2.016 122.125 120.200 -0.153 0.000 2.046 166 E HA -0.135 4.213 4.350 -0.003 0.000 0.190 166 E C 2.507 178.979 176.600 -0.213 0.000 0.982 166 E CA 1.741 58.055 56.400 -0.144 0.000 0.800 166 E CB -0.299 29.338 29.700 -0.104 0.000 0.756 166 E HN 0.856 nan 8.360 nan 0.000 0.449 167 S N 1.342 116.883 115.700 -0.266 0.000 2.356 167 S HA -0.172 4.296 4.470 -0.003 0.000 0.223 167 S C 2.118 176.191 174.600 -0.878 0.000 1.032 167 S CA 0.855 58.725 58.200 -0.549 0.000 1.005 167 S CB -0.448 62.517 63.200 -0.390 0.000 0.867 167 S HN 0.164 nan 8.310 nan 0.000 0.449 168 L N 2.162 123.095 121.223 -0.483 0.000 2.042 168 L HA -0.015 4.323 4.340 -0.003 0.000 0.210 168 L C 2.651 179.351 176.870 -0.282 0.000 1.076 168 L CA 1.698 56.349 54.840 -0.315 0.000 0.749 168 L CB -0.809 41.181 42.059 -0.115 0.000 0.893 168 L HN 0.241 nan 8.230 nan 0.000 0.432 169 R N -0.874 119.486 120.500 -0.233 0.000 2.091 169 R HA -0.190 4.148 4.340 -0.003 0.000 0.238 169 R C 2.448 178.632 176.300 -0.194 0.000 1.136 169 R CA 1.663 57.653 56.100 -0.184 0.000 0.959 169 R CB -0.466 29.756 30.300 -0.130 0.000 0.856 169 R HN 0.411 nan 8.270 nan 0.000 0.437 170 R N 0.129 120.493 120.500 -0.227 0.000 2.073 170 R HA -0.169 4.170 4.340 -0.003 0.000 0.234 170 R C 1.851 178.096 176.300 -0.092 0.000 1.134 170 R CA 1.516 57.522 56.100 -0.158 0.000 0.952 170 R CB -0.204 30.006 30.300 -0.150 0.000 0.850 170 R HN 0.178 nan 8.270 nan 0.000 0.433 171 Y N 0.995 121.160 120.300 -0.225 0.000 2.181 171 Y HA -0.177 4.372 4.550 -0.003 0.000 0.288 171 Y C 2.200 177.690 175.900 -0.683 0.000 1.146 171 Y CA 0.773 58.602 58.100 -0.452 0.000 1.164 171 Y CB -0.837 37.294 38.460 -0.548 0.000 0.982 171 Y HN 0.064 nan 8.280 nan 0.000 0.515 172 L N -0.336 120.665 121.223 -0.370 0.000 2.079 172 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 172 L C 2.500 179.175 176.870 -0.324 0.000 1.081 172 L CA 1.798 56.381 54.840 -0.429 0.000 0.752 172 L CB -0.393 41.424 42.059 -0.404 0.000 0.896 172 L HN 0.141 nan 8.230 nan 0.000 0.433 173 E N 0.432 120.500 120.200 -0.220 0.000 2.046 173 E HA -0.170 4.178 4.350 -0.003 0.000 0.190 173 E C 1.916 178.442 176.600 -0.123 0.000 0.982 173 E CA 1.277 57.592 56.400 -0.142 0.000 0.800 173 E CB -0.033 29.611 29.700 -0.093 0.000 0.756 173 E HN 0.295 nan 8.360 nan 0.000 0.449 174 N N -0.247 118.388 118.700 -0.108 0.000 2.244 174 N HA -0.043 4.695 4.740 -0.003 0.000 0.183 174 N C 1.049 176.518 175.510 -0.068 0.000 1.016 174 N CA 1.390 54.427 53.050 -0.022 0.000 0.866 174 N CB -0.243 38.312 38.487 0.112 0.000 0.980 174 N HN 0.245 nan 8.380 nan 0.000 0.430 175 G N 0.752 109.322 108.800 -0.382 0.000 3.959 175 G HA2 0.048 4.007 3.960 -0.003 0.000 0.298 175 G HA3 0.048 4.007 3.960 -0.003 0.000 0.298 175 G C 1.086 175.786 174.900 -0.334 0.000 1.211 175 G CA -0.338 44.455 45.100 -0.512 0.000 1.001 175 G HN 0.345 nan 8.290 nan 0.000 0.561 176 K N 0.016 120.296 120.400 -0.201 0.000 2.209 176 K HA -0.034 4.284 4.320 -0.003 0.000 0.204 176 K C 1.492 178.046 176.600 -0.076 0.000 1.048 176 K CA 1.196 57.399 56.287 -0.140 0.000 0.940 176 K CB 0.022 32.464 32.500 -0.096 0.000 0.729 176 K HN 0.313 nan 8.250 nan 0.000 0.451 177 E N 0.547 120.718 120.200 -0.049 0.000 2.204 177 E HA -0.121 4.228 4.350 -0.003 0.000 0.194 177 E C 1.559 178.149 176.600 -0.016 0.000 0.989 177 E CA 1.778 58.169 56.400 -0.015 0.000 0.824 177 E CB 0.136 29.840 29.700 0.006 0.000 0.756 177 E HN 0.719 nan 8.360 nan 0.000 0.477 178 T N -2.376 112.153 114.554 -0.041 0.000 3.098 178 T HA 0.131 4.480 4.350 -0.003 0.000 0.246 178 T C 1.901 176.558 174.700 -0.072 0.000 0.983 178 T CA -0.326 61.742 62.100 -0.054 0.000 1.094 178 T CB -0.350 68.511 68.868 -0.012 0.000 1.035 178 T HN -0.025 nan 8.240 nan 0.000 0.456 179 L N 0.856 122.012 121.223 -0.111 0.000 2.141 179 L HA 0.118 4.456 4.340 -0.003 0.000 0.209 179 L C 2.287 179.196 176.870 0.064 0.000 1.094 179 L CA 1.153 55.958 54.840 -0.058 0.000 0.763 179 L CB -0.493 41.378 42.059 -0.313 0.000 0.908 179 L HN 0.334 nan 8.230 nan 0.000 0.437 180 Q N -0.050 119.752 119.800 0.003 0.000 2.201 180 Q HA 0.142 4.480 4.340 -0.003 0.000 0.217 180 Q C 0.127 176.194 176.000 0.112 0.000 0.860 180 Q CA -0.074 55.783 55.803 0.089 0.000 0.984 180 Q CB 0.550 29.291 28.738 0.004 0.000 1.095 180 Q HN 0.238 nan 8.270 nan 0.000 0.477 181 R N 0.786 121.362 120.500 0.127 0.000 2.439 181 R HA 0.577 4.915 4.340 -0.003 0.000 0.310 181 R C -1.395 175.050 176.300 0.242 0.000 0.955 181 R CA -0.251 55.930 56.100 0.135 0.000 0.853 181 R CB 1.272 31.618 30.300 0.077 0.000 1.171 181 R HN 0.069 nan 8.270 nan 0.000 0.449 182 A N 4.004 126.969 122.820 0.242 0.000 2.290 182 A HA 0.326 4.645 4.320 -0.003 0.000 0.310 182 A C -0.957 176.816 177.584 0.316 0.000 1.202 182 A CA -0.677 51.558 52.037 0.330 0.000 0.837 182 A CB 0.735 19.866 19.000 0.219 0.000 1.139 182 A HN 0.721 nan 8.150 nan 0.000 0.509 183 D N 4.485 125.129 120.400 0.406 0.000 2.280 183 D HA 0.393 5.031 4.640 -0.003 0.000 0.236 183 D C -2.484 173.998 176.300 0.303 0.000 1.082 183 D CA -1.006 53.175 54.000 0.301 0.000 0.834 183 D CB 1.658 42.613 40.800 0.260 0.000 1.100 183 D HN 0.310 nan 8.370 nan 0.000 0.486 184 P HA 0.183 nan 4.420 nan 0.000 0.274 184 P C -2.598 174.735 177.300 0.054 0.000 1.237 184 P CA -1.377 61.807 63.100 0.140 0.000 0.793 184 P CB 0.011 31.793 31.700 0.135 0.000 0.977 185 P HA 0.136 nan 4.420 nan 0.000 0.271 185 P C -0.506 176.861 177.300 0.112 0.000 1.216 185 P CA 0.115 63.264 63.100 0.081 0.000 0.776 185 P CB 0.529 32.174 31.700 -0.092 0.000 0.881 186 K N 1.663 122.163 120.400 0.167 0.000 2.276 186 K HA 0.378 4.696 4.320 -0.003 0.000 0.285 186 K C 0.484 177.211 176.600 0.212 0.000 1.062 186 K CA -0.229 56.148 56.287 0.150 0.000 0.918 186 K CB 0.405 32.980 32.500 0.125 0.000 1.055 186 K HN 0.491 nan 8.250 nan 0.000 0.477 187 T N 0.466 115.135 114.554 0.193 0.000 2.876 187 T HA 0.478 4.827 4.350 -0.003 0.000 0.289 187 T C -0.669 174.219 174.700 0.314 0.000 1.014 187 T CA -0.986 61.256 62.100 0.237 0.000 0.986 187 T CB 1.327 70.264 68.868 0.116 0.000 1.021 187 T HN 0.780 nan 8.240 nan 0.000 0.458 188 H N -0.290 118.899 119.070 0.198 0.000 3.017 188 H HA 0.653 5.208 4.556 -0.002 0.000 0.346 188 H C -2.070 173.457 175.328 0.330 0.000 1.286 188 H CA -1.114 55.056 56.048 0.204 0.000 1.120 188 H CB 1.079 30.931 29.762 0.149 0.000 1.860 188 H HN 0.548 nan 8.280 nan 0.000 0.542 189 V N 2.328 122.425 119.914 0.306 0.000 2.417 189 V HA 0.371 4.489 4.120 -0.003 0.000 0.291 189 V C 0.526 176.897 176.094 0.461 0.000 1.024 189 V CA -0.241 62.279 62.300 0.367 0.000 0.861 189 V CB 1.364 33.483 31.823 0.495 0.000 0.985 189 V HN 1.028 nan 8.190 nan 0.000 0.436 190 T N 0.930 115.665 114.554 0.303 0.000 2.944 190 T HA 0.516 4.864 4.350 -0.003 0.000 0.284 190 T C -0.562 173.961 174.700 -0.295 0.000 1.010 190 T CA -0.610 61.565 62.100 0.126 0.000 1.025 190 T CB 1.726 70.682 68.868 0.147 0.000 1.079 190 T HN 0.712 nan 8.240 nan 0.000 0.516 191 H N 0.914 119.455 119.070 -0.882 0.000 2.823 191 H HA 0.332 4.886 4.556 -0.002 0.000 0.332 191 H C -1.509 173.269 175.328 -0.917 0.000 0.980 191 H CA -0.507 54.865 56.048 -1.126 0.000 1.286 191 H CB 0.838 29.338 29.762 -2.105 0.000 1.541 191 H HN 0.892 nan 8.280 nan 0.000 0.521 192 H N 5.396 124.127 119.070 -0.564 0.000 2.970 192 H HA 0.268 4.823 4.556 -0.001 0.000 0.315 192 H C -2.494 172.577 175.328 -0.428 0.000 0.992 192 H CA -1.748 54.091 56.048 -0.348 0.000 1.363 192 H CB 1.503 31.123 29.762 -0.235 0.000 1.532 192 H HN 0.476 nan 8.280 nan 0.000 0.514 193 P HA -0.079 nan 4.420 nan 0.000 0.264 193 P C 0.299 177.521 177.300 -0.130 0.000 1.183 193 P CA 0.238 63.223 63.100 -0.192 0.000 0.763 193 P CB 0.977 32.624 31.700 -0.087 0.000 0.807 194 I N 0.600 121.086 120.570 -0.139 0.000 3.790 194 I HA 0.067 4.235 4.170 -0.003 0.000 0.305 194 I C 0.973 177.044 176.117 -0.077 0.000 1.253 194 I CA 1.088 62.327 61.300 -0.101 0.000 1.355 194 I CB -0.073 37.862 38.000 -0.107 0.000 1.137 194 I HN 0.450 nan 8.210 nan 0.000 0.435 195 S N -1.426 114.214 115.700 -0.101 0.000 2.683 195 S HA 0.247 4.715 4.470 -0.003 0.000 0.269 195 S C -0.010 174.428 174.600 -0.271 0.000 1.165 195 S CA -0.604 57.511 58.200 -0.141 0.000 0.840 195 S CB 1.206 64.388 63.200 -0.031 0.000 1.169 195 S HN -0.079 nan 8.310 nan 0.000 0.490 196 D N 0.617 120.703 120.400 -0.523 0.000 2.265 196 D HA -0.062 4.576 4.640 -0.003 0.000 0.208 196 D C 1.289 177.314 176.300 -0.459 0.000 0.977 196 D CA 1.678 55.350 54.000 -0.546 0.000 0.871 196 D CB -0.266 40.136 40.800 -0.664 0.000 0.925 196 D HN 0.646 nan 8.370 nan 0.000 0.485 197 H N -0.759 118.293 119.070 -0.030 0.000 2.729 197 H HA 0.358 4.912 4.556 -0.003 0.000 0.263 197 H C 0.277 175.576 175.328 -0.048 0.000 0.961 197 H CA 0.252 56.283 56.048 -0.029 0.000 1.217 197 H CB 1.130 30.877 29.762 -0.026 0.000 1.447 197 H HN 0.159 nan 8.280 nan 0.000 0.496 198 E N 1.188 121.386 120.200 -0.004 0.000 2.356 198 E HA 0.442 4.790 4.350 -0.003 0.000 0.275 198 E C -1.111 175.397 176.600 -0.154 0.000 0.904 198 E CA -0.894 55.466 56.400 -0.067 0.000 0.757 198 E CB 3.734 33.405 29.700 -0.047 0.000 1.232 198 E HN 0.025 nan 8.360 nan 0.000 0.442 199 V N -1.011 118.759 119.914 -0.241 0.000 2.789 199 V HA 0.654 4.773 4.120 -0.003 0.000 0.311 199 V C -0.481 175.353 176.094 -0.435 0.000 1.073 199 V CA -0.538 61.527 62.300 -0.393 0.000 0.921 199 V CB 1.923 33.383 31.823 -0.605 0.000 1.009 199 V HN 0.618 nan 8.190 nan 0.000 0.426 200 T N 6.114 120.416 114.554 -0.419 0.000 2.771 200 T HA 0.610 4.958 4.350 -0.003 0.000 0.291 200 T C -0.167 174.255 174.700 -0.463 0.000 0.954 200 T CA -0.133 61.741 62.100 -0.377 0.000 1.045 200 T CB 0.662 69.389 68.868 -0.235 0.000 0.917 200 T HN 0.639 nan 8.240 nan 0.000 0.484 201 L N 3.865 124.781 121.223 -0.511 0.000 2.272 201 L HA 0.566 4.904 4.340 -0.003 0.000 0.289 201 L C 0.465 177.234 176.870 -0.167 0.000 1.032 201 L CA -0.727 53.865 54.840 -0.412 0.000 0.810 201 L CB 1.139 42.812 42.059 -0.643 0.000 1.205 201 L HN 0.420 nan 8.230 nan 0.000 0.422 202 R N 2.816 123.328 120.500 0.020 0.000 2.393 202 R HA 0.398 4.737 4.340 -0.003 0.000 0.315 202 R C -1.179 175.221 176.300 0.167 0.000 0.952 202 R CA -0.437 55.675 56.100 0.020 0.000 0.842 202 R CB 1.513 31.620 30.300 -0.321 0.000 1.163 202 R HN 0.711 nan 8.270 nan 0.000 0.450 203 c N 6.844 125.608 118.600 0.274 0.000 2.265 203 c HA 0.498 5.067 4.570 -0.003 0.000 0.332 203 c C -0.841 173.250 174.090 0.001 0.000 1.248 203 c CA -0.654 55.733 56.329 0.097 0.000 1.727 203 c CB -0.775 41.605 42.510 -0.216 0.000 2.348 203 c HN 0.872 nan 8.230 nan 0.000 0.519 204 W N 4.328 125.619 121.300 -0.015 0.000 2.496 204 W HA 0.614 5.273 4.660 -0.002 0.000 0.327 204 W C 0.027 176.617 176.519 0.120 0.000 1.086 204 W CA -0.385 57.006 57.345 0.077 0.000 1.222 204 W CB 1.375 30.783 29.460 -0.087 0.000 1.304 204 W HN 0.884 nan 8.180 nan 0.000 0.547 205 A N 4.218 127.319 122.820 0.468 0.000 2.353 205 A HA 0.880 5.198 4.320 -0.003 0.000 0.299 205 A C -1.505 176.449 177.584 0.618 0.000 1.089 205 A CA -0.611 51.669 52.037 0.404 0.000 0.736 205 A CB 0.677 19.758 19.000 0.134 0.000 1.195 205 A HN 0.675 nan 8.150 nan 0.000 0.447 206 L N 1.312 122.838 121.223 0.504 0.000 2.388 206 L HA 0.739 5.077 4.340 -0.003 0.000 0.264 206 L C 1.087 178.117 176.870 0.267 0.000 0.998 206 L CA -0.166 54.890 54.840 0.361 0.000 0.817 206 L CB 2.268 44.487 42.059 0.267 0.000 1.338 206 L HN 1.341 nan 8.230 nan 0.000 0.414 207 G N 1.589 110.445 108.800 0.092 0.000 2.136 207 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.242 207 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.242 207 G C -0.252 174.715 174.900 0.113 0.000 0.989 207 G CA 0.404 45.543 45.100 0.064 0.000 0.682 207 G HN 0.567 nan 8.290 nan 0.000 0.522 208 F N -0.856 119.158 119.950 0.107 0.000 2.397 208 F HA 0.854 5.378 4.527 -0.004 0.000 0.331 208 F C -0.260 175.737 175.800 0.330 0.000 1.090 208 F CA -2.461 55.568 58.000 0.048 0.000 1.065 208 F CB 1.127 39.914 39.000 -0.355 0.000 1.184 208 F HN 0.172 nan 8.300 nan 0.000 0.499 209 Y N 3.861 124.437 120.300 0.461 0.000 2.479 209 Y HA 0.525 5.073 4.550 -0.003 0.000 0.338 209 Y C -2.897 173.323 175.900 0.535 0.000 1.055 209 Y CA -2.685 55.714 58.100 0.497 0.000 1.023 209 Y CB 2.381 41.040 38.460 0.332 0.000 1.287 209 Y HN 0.514 nan 8.280 nan 0.000 0.447 210 P HA 0.181 nan 4.420 nan 0.000 0.286 210 P C -0.082 177.184 177.300 -0.058 0.000 1.293 210 P CA 0.427 63.125 63.100 -0.670 0.000 0.770 210 P CB 0.872 32.229 31.700 -0.571 0.000 1.206 211 A N -0.916 121.624 122.820 -0.467 0.000 2.015 211 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 211 A C 1.137 178.697 177.584 -0.040 0.000 1.163 211 A CA 1.084 52.771 52.037 -0.583 0.000 0.646 211 A CB -1.142 16.999 19.000 -1.431 0.000 0.806 211 A HN 0.592 nan 8.150 nan 0.000 0.448 212 E N -0.033 120.109 120.200 -0.098 0.000 2.480 212 E HA 0.388 4.736 4.350 -0.003 0.000 0.258 212 E C -0.543 176.053 176.600 -0.007 0.000 0.984 212 E CA 0.474 56.828 56.400 -0.078 0.000 0.930 212 E CB -0.042 29.576 29.700 -0.137 0.000 0.936 212 E HN 0.413 nan 8.360 nan 0.000 0.466 213 I N 2.891 123.427 120.570 -0.057 0.000 2.882 213 I HA 0.317 4.485 4.170 -0.003 0.000 0.298 213 I C -1.407 174.642 176.117 -0.115 0.000 1.462 213 I CA -0.366 60.859 61.300 -0.124 0.000 1.000 213 I CB 2.257 39.995 38.000 -0.436 0.000 1.340 213 I HN 0.474 nan 8.210 nan 0.000 0.462 214 T N 6.484 120.972 114.554 -0.110 0.000 2.840 214 T HA 0.582 4.931 4.350 -0.003 0.000 0.287 214 T C -0.902 173.745 174.700 -0.089 0.000 0.991 214 T CA -0.409 61.642 62.100 -0.082 0.000 0.964 214 T CB 1.226 70.059 68.868 -0.057 0.000 0.954 214 T HN 0.268 nan 8.240 nan 0.000 0.438 215 L N 3.924 125.099 121.223 -0.081 0.000 2.349 215 L HA 0.736 5.074 4.340 -0.003 0.000 0.278 215 L C 0.172 177.004 176.870 -0.063 0.000 0.996 215 L CA -0.727 54.056 54.840 -0.094 0.000 0.825 215 L CB 1.938 43.940 42.059 -0.094 0.000 1.243 215 L HN 0.800 nan 8.230 nan 0.000 0.412 216 T N -2.016 112.494 114.554 -0.072 0.000 2.900 216 T HA 0.539 4.888 4.350 -0.003 0.000 0.303 216 T C -1.330 173.362 174.700 -0.014 0.000 1.142 216 T CA -0.721 61.384 62.100 0.008 0.000 1.007 216 T CB 1.404 70.290 68.868 0.030 0.000 1.156 216 T HN 0.364 nan 8.240 nan 0.000 0.490 217 W N 1.182 122.574 121.300 0.154 0.000 2.520 217 W HA 0.582 5.239 4.660 -0.004 0.000 0.323 217 W C 0.204 176.832 176.519 0.182 0.000 1.062 217 W CA -0.593 56.880 57.345 0.214 0.000 1.215 217 W CB 1.740 31.325 29.460 0.208 0.000 1.340 217 W HN 0.651 nan 8.180 nan 0.000 0.516 218 Q N 2.633 122.737 119.800 0.507 0.000 2.345 218 Q HA 0.505 4.843 4.340 -0.003 0.000 0.268 218 Q C -0.653 175.451 176.000 0.173 0.000 1.054 218 Q CA -1.283 54.676 55.803 0.260 0.000 0.835 218 Q CB 2.881 31.698 28.738 0.131 0.000 1.339 218 Q HN 0.365 nan 8.270 nan 0.000 0.447 219 R N 1.925 122.388 120.500 -0.061 0.000 2.393 219 R HA 0.129 4.468 4.340 -0.003 0.000 0.315 219 R C -0.966 175.221 176.300 -0.189 0.000 0.952 219 R CA -0.158 55.707 56.100 -0.392 0.000 0.842 219 R CB 0.621 30.569 30.300 -0.587 0.000 1.163 219 R HN 0.671 nan 8.270 nan 0.000 0.450 220 D N 3.641 123.949 120.400 -0.153 0.000 2.751 220 D HA -0.203 4.435 4.640 -0.003 0.000 0.233 220 D C 0.709 176.994 176.300 -0.026 0.000 1.149 220 D CA 1.847 55.808 54.000 -0.064 0.000 0.682 220 D CB -1.021 39.739 40.800 -0.067 0.000 1.068 220 D HN 1.081 nan 8.370 nan 0.000 0.429 221 G N -0.318 108.481 108.800 -0.001 0.000 2.176 221 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.253 221 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.253 221 G C 0.029 174.914 174.900 -0.025 0.000 0.979 221 G CA 0.452 45.553 45.100 0.001 0.000 0.641 221 G HN 0.558 nan 8.290 nan 0.000 0.530 222 E N 0.676 120.863 120.200 -0.022 0.000 2.183 222 E HA 0.417 4.766 4.350 -0.003 0.000 0.271 222 E C -0.919 175.683 176.600 0.004 0.000 0.919 222 E CA -0.859 55.529 56.400 -0.019 0.000 0.781 222 E CB 0.733 30.422 29.700 -0.018 0.000 1.140 222 E HN 0.135 nan 8.360 nan 0.000 0.402 223 D N 3.024 123.425 120.400 0.002 0.000 2.458 223 D HA -0.003 4.635 4.640 -0.003 0.000 0.243 223 D C -0.062 176.278 176.300 0.066 0.000 1.146 223 D CA 0.406 54.426 54.000 0.034 0.000 0.877 223 D CB 0.752 41.557 40.800 0.008 0.000 1.176 223 D HN 0.236 nan 8.370 nan 0.000 0.461 224 Q N 1.925 121.801 119.800 0.126 0.000 2.375 224 Q HA 0.075 4.413 4.340 -0.003 0.000 0.316 224 Q C 0.997 177.069 176.000 0.120 0.000 0.927 224 Q CA -0.084 55.800 55.803 0.135 0.000 1.029 224 Q CB 0.086 28.951 28.738 0.212 0.000 1.202 224 Q HN 0.439 nan 8.270 nan 0.000 0.431 225 T N 0.546 115.151 114.554 0.084 0.000 2.653 225 T HA -0.247 4.101 4.350 -0.003 0.000 0.268 225 T C 1.692 176.426 174.700 0.057 0.000 1.035 225 T CA 1.758 63.898 62.100 0.066 0.000 1.154 225 T CB 0.150 69.041 68.868 0.039 0.000 0.862 225 T HN 0.238 nan 8.240 nan 0.000 0.441 226 Q N 0.947 120.775 119.800 0.047 0.000 2.230 226 Q HA -0.046 4.292 4.340 -0.003 0.000 0.202 226 Q C 1.330 177.353 176.000 0.038 0.000 0.963 226 Q CA 1.182 57.006 55.803 0.035 0.000 0.866 226 Q CB -0.042 28.712 28.738 0.027 0.000 0.931 226 Q HN 0.551 nan 8.270 nan 0.000 0.452 227 D N -0.846 119.585 120.400 0.052 0.000 2.395 227 D HA 0.070 4.708 4.640 -0.003 0.000 0.213 227 D C -0.455 175.872 176.300 0.046 0.000 1.110 227 D CA 0.140 54.166 54.000 0.042 0.000 0.835 227 D CB 0.657 41.484 40.800 0.045 0.000 0.965 227 D HN 0.032 nan 8.370 nan 0.000 0.505 228 T N 1.241 115.843 114.554 0.081 0.000 2.749 228 T HA 0.117 4.465 4.350 -0.003 0.000 0.287 228 T C 0.016 174.774 174.700 0.097 0.000 0.970 228 T CA -0.405 61.768 62.100 0.122 0.000 0.980 228 T CB 2.249 71.245 68.868 0.214 0.000 0.924 228 T HN -0.022 nan 8.240 nan 0.000 0.456 229 E N 3.364 123.630 120.200 0.111 0.000 2.152 229 E HA 0.318 4.667 4.350 -0.003 0.000 0.285 229 E C -1.201 175.454 176.600 0.092 0.000 1.043 229 E CA -0.612 55.850 56.400 0.103 0.000 0.839 229 E CB 0.466 30.262 29.700 0.161 0.000 1.069 229 E HN 0.305 nan 8.360 nan 0.000 0.399 230 L N 6.708 127.904 121.223 -0.046 0.000 2.372 230 L HA 0.274 4.613 4.340 -0.003 0.000 0.274 230 L C -0.766 175.916 176.870 -0.315 0.000 0.988 230 L CA -0.835 53.919 54.840 -0.143 0.000 0.833 230 L CB 1.496 43.522 42.059 -0.055 0.000 1.236 230 L HN 0.365 nan 8.230 nan 0.000 0.410 231 V N 1.631 121.165 119.914 -0.632 0.000 2.953 231 V HA 0.518 4.636 4.120 -0.003 0.000 0.304 231 V C 0.331 176.212 176.094 -0.354 0.000 1.073 231 V CA -0.792 61.136 62.300 -0.620 0.000 1.064 231 V CB 0.791 31.985 31.823 -1.049 0.000 1.047 231 V HN 0.734 nan 8.190 nan 0.000 0.478 232 E N 1.680 121.741 120.200 -0.232 0.000 2.414 232 E HA 0.104 4.452 4.350 -0.003 0.000 0.263 232 E C 0.309 176.858 176.600 -0.086 0.000 1.000 232 E CA 0.158 56.481 56.400 -0.128 0.000 0.914 232 E CB 0.360 30.008 29.700 -0.086 0.000 0.948 232 E HN 0.840 nan 8.360 nan 0.000 0.444 233 T N 4.239 118.782 114.554 -0.019 0.000 2.871 233 T HA 0.079 4.427 4.350 -0.003 0.000 0.296 233 T C 0.665 175.434 174.700 0.115 0.000 0.998 233 T CA 0.274 62.426 62.100 0.086 0.000 1.162 233 T CB 0.047 68.974 68.868 0.099 0.000 0.947 233 T HN 0.358 nan 8.240 nan 0.000 0.536 234 R N 3.259 123.865 120.500 0.176 0.000 2.750 234 R HA 0.583 4.922 4.340 -0.003 0.000 0.281 234 R C -3.243 173.176 176.300 0.197 0.000 0.972 234 R CA -2.542 53.657 56.100 0.165 0.000 0.912 234 R CB 1.418 31.766 30.300 0.080 0.000 1.187 234 R HN 0.260 nan 8.270 nan 0.000 0.464 235 P HA 0.086 nan 4.420 nan 0.000 0.276 235 P C -0.093 177.094 177.300 -0.188 0.000 1.230 235 P CA -0.162 62.793 63.100 -0.241 0.000 0.776 235 P CB 1.676 33.268 31.700 -0.181 0.000 0.888 236 A N 3.178 125.833 122.820 -0.276 0.000 2.021 236 A HA 0.304 4.622 4.320 -0.003 0.000 0.216 236 A C 1.667 179.178 177.584 -0.123 0.000 1.163 236 A CA 1.344 53.292 52.037 -0.148 0.000 0.676 236 A CB -1.198 17.718 19.000 -0.139 0.000 0.818 236 A HN 0.686 nan 8.150 nan 0.000 0.453 237 G N -0.116 108.584 108.800 -0.166 0.000 2.179 237 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.220 237 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.220 237 G C 0.118 174.956 174.900 -0.103 0.000 0.990 237 G CA 0.726 45.758 45.100 -0.113 0.000 0.646 237 G HN 0.834 nan 8.290 nan 0.000 0.517 238 D N -0.573 119.753 120.400 -0.123 0.000 2.538 238 D HA 0.370 5.008 4.640 -0.003 0.000 0.231 238 D C 1.210 177.449 176.300 -0.102 0.000 1.229 238 D CA 0.347 54.292 54.000 -0.092 0.000 0.828 238 D CB -0.100 40.658 40.800 -0.070 0.000 1.035 238 D HN 1.119 nan 8.370 nan 0.000 0.495 239 R N -1.448 118.968 120.500 -0.141 0.000 3.205 239 R HA -0.219 4.120 4.340 -0.003 0.000 0.425 239 R C -0.392 175.809 176.300 -0.165 0.000 0.465 239 R CA 1.613 57.646 56.100 -0.111 0.000 1.455 239 R CB -2.833 27.416 30.300 -0.086 0.000 1.999 239 R HN 0.311 nan 8.270 nan 0.000 0.317 240 T N -1.482 112.930 114.554 -0.238 0.000 2.862 240 T HA 0.723 5.071 4.350 -0.003 0.000 0.276 240 T C -0.002 174.303 174.700 -0.659 0.000 0.974 240 T CA -0.444 61.524 62.100 -0.219 0.000 0.966 240 T CB 1.020 69.835 68.868 -0.089 0.000 1.072 240 T HN 0.197 nan 8.240 nan 0.000 0.538 241 F N -0.366 119.301 119.950 -0.471 0.000 2.611 241 F HA 0.593 5.118 4.527 -0.004 0.000 0.324 241 F C 0.350 175.589 175.800 -0.935 0.000 1.061 241 F CA -1.009 56.591 58.000 -0.666 0.000 0.954 241 F CB 2.360 40.943 39.000 -0.695 0.000 1.301 241 F HN 0.563 nan 8.300 nan 0.000 0.482 242 Q N 1.171 120.860 119.800 -0.186 0.000 2.397 242 Q HA 0.600 4.938 4.340 -0.003 0.000 0.275 242 Q C -1.410 174.807 176.000 0.362 0.000 1.090 242 Q CA -1.246 54.653 55.803 0.160 0.000 0.809 242 Q CB 3.703 32.577 28.738 0.227 0.000 1.362 242 Q HN 0.514 nan 8.270 nan 0.000 0.431 243 K N 1.900 122.594 120.400 0.491 0.000 2.546 243 K HA 0.502 4.821 4.320 -0.003 0.000 0.264 243 K C -1.887 174.823 176.600 0.185 0.000 0.937 243 K CA -0.606 55.819 56.287 0.229 0.000 0.833 243 K CB 1.938 34.575 32.500 0.228 0.000 1.378 243 K HN 0.741 nan 8.250 nan 0.000 0.432 244 W N 1.138 122.375 121.300 -0.105 0.000 2.962 244 W HA 0.817 5.474 4.660 -0.004 0.000 0.341 244 W C -1.771 174.642 176.519 -0.177 0.000 1.155 244 W CA -1.161 56.006 57.345 -0.298 0.000 1.165 244 W CB 1.329 30.254 29.460 -0.892 0.000 1.435 244 W HN 0.652 nan 8.180 nan 0.000 0.546 245 A N 1.472 124.490 122.820 0.329 0.000 2.356 245 A HA 0.835 5.153 4.320 -0.003 0.000 0.310 245 A C -1.200 176.750 177.584 0.610 0.000 1.075 245 A CA -0.640 51.633 52.037 0.394 0.000 0.746 245 A CB 1.187 20.332 19.000 0.242 0.000 1.221 245 A HN 1.127 nan 8.150 nan 0.000 0.443 246 A N 1.462 124.584 122.820 0.504 0.000 2.355 246 A HA 0.786 5.104 4.320 -0.003 0.000 0.317 246 A C -0.933 176.632 177.584 -0.032 0.000 1.094 246 A CA -0.638 51.521 52.037 0.203 0.000 0.764 246 A CB 1.503 20.558 19.000 0.091 0.000 1.230 246 A HN 1.876 nan 8.150 nan 0.000 0.448 247 V N 2.965 122.631 119.914 -0.414 0.000 2.735 247 V HA 0.599 4.717 4.120 -0.003 0.000 0.310 247 V C -0.873 174.921 176.094 -0.499 0.000 1.061 247 V CA -0.492 61.508 62.300 -0.499 0.000 0.913 247 V CB 2.164 33.511 31.823 -0.793 0.000 1.005 247 V HN 0.756 nan 8.190 nan 0.000 0.428 248 V N 6.911 126.620 119.914 -0.342 0.000 2.383 248 V HA 0.534 4.652 4.120 -0.003 0.000 0.275 248 V C -0.008 175.877 176.094 -0.349 0.000 1.036 248 V CA -0.127 61.989 62.300 -0.306 0.000 0.889 248 V CB 1.364 33.083 31.823 -0.173 0.000 0.985 248 V HN 0.859 nan 8.190 nan 0.000 0.459 249 V N 4.113 123.777 119.914 -0.417 0.000 2.769 249 V HA 0.751 4.869 4.120 -0.003 0.000 0.312 249 V C -2.796 173.192 176.094 -0.177 0.000 1.061 249 V CA -2.920 59.138 62.300 -0.404 0.000 0.931 249 V CB 2.103 33.426 31.823 -0.834 0.000 1.010 249 V HN 0.650 nan 8.190 nan 0.000 0.433 250 P HA 0.107 nan 4.420 nan 0.000 0.266 250 P C 0.129 177.432 177.300 0.004 0.000 1.195 250 P CA 0.457 63.562 63.100 0.008 0.000 0.768 250 P CB 0.468 32.203 31.700 0.058 0.000 0.838 251 S N 2.890 118.595 115.700 0.009 0.000 2.593 251 S HA 0.209 4.678 4.470 -0.003 0.000 0.300 251 S C 1.604 176.234 174.600 0.050 0.000 1.267 251 S CA 1.118 59.330 58.200 0.019 0.000 1.065 251 S CB -1.286 61.925 63.200 0.017 0.000 0.807 251 S HN 0.905 nan 8.310 nan 0.000 0.499 252 G N 4.067 112.909 108.800 0.071 0.000 2.234 252 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.260 252 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.260 252 G C 0.392 175.357 174.900 0.108 0.000 0.987 252 G CA 0.536 45.688 45.100 0.087 0.000 0.625 252 G HN 0.735 nan 8.290 nan 0.000 0.532 253 E N 0.205 120.476 120.200 0.119 0.000 2.444 253 E HA 0.219 4.568 4.350 -0.003 0.000 0.191 253 E C 1.653 178.411 176.600 0.264 0.000 1.041 253 E CA 0.150 56.654 56.400 0.173 0.000 0.883 253 E CB 0.093 29.908 29.700 0.192 0.000 1.024 253 E HN 0.591 nan 8.360 nan 0.000 0.470 254 E N 0.868 121.197 120.200 0.215 0.000 2.171 254 E HA -0.207 4.141 4.350 -0.003 0.000 0.197 254 E C 1.615 178.430 176.600 0.359 0.000 0.997 254 E CA 0.997 57.550 56.400 0.254 0.000 0.810 254 E CB 0.074 29.954 29.700 0.301 0.000 0.738 254 E HN 0.098 nan 8.360 nan 0.000 0.467 255 Q N -0.139 119.831 119.800 0.282 0.000 2.444 255 Q HA 0.056 4.394 4.340 -0.003 0.000 0.206 255 Q C 1.335 177.453 176.000 0.196 0.000 0.948 255 Q CA 0.440 56.382 55.803 0.232 0.000 0.946 255 Q CB 0.234 29.065 28.738 0.156 0.000 1.027 255 Q HN 0.298 nan 8.270 nan 0.000 0.513 256 R N -0.626 119.991 120.500 0.194 0.000 2.307 256 R HA 0.031 4.370 4.340 -0.003 0.000 0.199 256 R C -0.133 176.142 176.300 -0.042 0.000 1.000 256 R CA 0.292 56.411 56.100 0.031 0.000 1.023 256 R CB 0.283 30.530 30.300 -0.089 0.000 0.908 256 R HN 0.167 nan 8.270 nan 0.000 0.473 257 Y N 0.426 120.835 120.300 0.181 0.000 2.360 257 Y HA 0.206 4.755 4.550 -0.003 0.000 0.337 257 Y C 0.480 176.651 175.900 0.453 0.000 1.039 257 Y CA -0.679 57.596 58.100 0.292 0.000 1.109 257 Y CB 1.981 40.518 38.460 0.129 0.000 1.201 257 Y HN -0.131 nan 8.280 nan 0.000 0.458 258 T N -0.603 114.335 114.554 0.640 0.000 2.886 258 T HA 0.438 4.786 4.350 -0.003 0.000 0.292 258 T C -0.935 173.809 174.700 0.073 0.000 1.012 258 T CA -0.831 61.460 62.100 0.319 0.000 0.982 258 T CB 0.945 69.902 68.868 0.149 0.000 1.018 258 T HN 0.778 nan 8.240 nan 0.000 0.451 259 c N 4.382 122.664 118.600 -0.530 0.000 2.350 259 c HA 0.613 5.181 4.570 -0.003 0.000 0.348 259 c C -0.327 173.367 174.090 -0.661 0.000 1.260 259 c CA -0.270 55.513 56.329 -0.910 0.000 1.966 259 c CB -0.710 41.055 42.510 -1.243 0.000 2.380 259 c HN 0.998 nan 8.230 nan 0.000 0.535 260 H N 4.010 122.901 119.070 -0.298 0.000 2.529 260 H HA 0.539 5.093 4.556 -0.003 0.000 0.348 260 H C -0.977 174.259 175.328 -0.154 0.000 1.079 260 H CA -0.393 55.559 56.048 -0.160 0.000 1.198 260 H CB 1.851 31.557 29.762 -0.093 0.000 1.521 260 H HN 0.513 nan 8.280 nan 0.000 0.514 261 V N 3.885 123.775 119.914 -0.039 0.000 2.444 261 V HA 0.230 4.349 4.120 -0.003 0.000 0.294 261 V C -0.342 175.734 176.094 -0.030 0.000 1.022 261 V CA -0.809 61.452 62.300 -0.065 0.000 0.850 261 V CB 1.882 33.653 31.823 -0.088 0.000 0.992 261 V HN 0.719 nan 8.190 nan 0.000 0.426 262 Q N 3.329 123.106 119.800 -0.038 0.000 2.331 262 Q HA 0.731 5.069 4.340 -0.003 0.000 0.267 262 Q C -1.171 174.827 176.000 -0.003 0.000 1.006 262 Q CA -0.689 55.102 55.803 -0.020 0.000 0.818 262 Q CB 2.736 31.455 28.738 -0.031 0.000 1.276 262 Q HN 0.886 nan 8.270 nan 0.000 0.450 263 H N -0.169 118.840 119.070 -0.101 0.000 3.094 263 H HA 0.041 4.596 4.556 -0.003 0.000 0.346 263 H C -0.098 175.200 175.328 -0.049 0.000 1.238 263 H CA -0.424 55.559 56.048 -0.109 0.000 1.209 263 H CB 1.397 31.065 29.762 -0.157 0.000 1.911 263 H HN 0.753 nan 8.280 nan 0.000 0.540 264 E N 1.995 121.845 120.200 -0.584 0.000 2.409 264 E HA -0.022 4.327 4.350 -0.003 0.000 0.198 264 E C 1.151 177.689 176.600 -0.103 0.000 1.024 264 E CA 1.093 57.312 56.400 -0.301 0.000 0.861 264 E CB 0.052 29.563 29.700 -0.315 0.000 0.788 264 E HN 0.648 nan 8.360 nan 0.000 0.521 265 G N 0.879 109.729 108.800 0.085 0.000 2.880 265 G HA2 0.105 4.063 3.960 -0.003 0.000 0.209 265 G HA3 0.105 4.063 3.960 -0.003 0.000 0.209 265 G C 0.423 175.431 174.900 0.181 0.000 1.157 265 G CA -0.264 44.984 45.100 0.247 0.000 0.779 265 G HN 0.101 nan 8.290 nan 0.000 0.539 266 L N 1.504 122.818 121.223 0.152 0.000 2.275 266 L HA 0.297 4.636 4.340 -0.003 0.000 0.288 266 L C -0.935 175.964 176.870 0.048 0.000 1.046 266 L CA -1.847 53.046 54.840 0.089 0.000 0.805 266 L CB 2.083 44.188 42.059 0.077 0.000 1.193 266 L HN -0.080 nan 8.230 nan 0.000 0.426 267 P HA -0.110 nan 4.420 nan 0.000 0.222 267 P C -0.215 177.094 177.300 0.016 0.000 1.147 267 P CA 1.227 64.341 63.100 0.024 0.000 0.790 267 P CB 0.127 31.841 31.700 0.024 0.000 0.780 268 K N -1.047 119.364 120.400 0.019 0.000 2.546 268 K HA 0.455 4.773 4.320 -0.003 0.000 0.264 268 K C -3.515 173.096 176.600 0.017 0.000 0.937 268 K CA -2.609 53.687 56.287 0.015 0.000 0.833 268 K CB 0.384 32.892 32.500 0.014 0.000 1.378 268 K HN -0.285 nan 8.250 nan 0.000 0.432 269 P HA 0.158 nan 4.420 nan 0.000 0.266 269 P C -0.507 176.802 177.300 0.016 0.000 1.195 269 P CA -0.121 62.991 63.100 0.020 0.000 0.768 269 P CB 0.380 32.099 31.700 0.033 0.000 0.838 270 L N 2.051 123.272 121.223 -0.004 0.000 2.343 270 L HA 0.443 4.781 4.340 -0.003 0.000 0.275 270 L C 0.526 177.340 176.870 -0.094 0.000 1.056 270 L CA -0.274 54.546 54.840 -0.033 0.000 0.804 270 L CB 1.175 43.211 42.059 -0.037 0.000 1.203 270 L HN 0.271 nan 8.230 nan 0.000 0.440 271 T N 3.385 117.861 114.554 -0.131 0.000 2.792 271 T HA 0.652 5.000 4.350 -0.003 0.000 0.280 271 T C -0.456 174.119 174.700 -0.207 0.000 0.990 271 T CA -0.401 61.520 62.100 -0.298 0.000 0.960 271 T CB 1.357 70.086 68.868 -0.232 0.000 0.939 271 T HN 0.164 nan 8.240 nan 0.000 0.439 272 L N 3.129 124.195 121.223 -0.261 0.000 2.333 272 L HA 0.696 5.034 4.340 -0.003 0.000 0.269 272 L C 0.286 177.130 176.870 -0.043 0.000 1.010 272 L CA -0.667 54.099 54.840 -0.123 0.000 0.818 272 L CB 1.796 43.783 42.059 -0.120 0.000 1.306 272 L HN 0.439 nan 8.230 nan 0.000 0.430 273 R N 0.442 120.990 120.500 0.079 0.000 2.867 273 R HA 0.299 4.637 4.340 -0.003 0.000 0.268 273 R C -1.383 175.099 176.300 0.303 0.000 1.014 273 R CA -0.810 55.420 56.100 0.217 0.000 0.946 273 R CB 1.994 32.383 30.300 0.148 0.000 1.208 273 R HN 0.692 nan 8.270 nan 0.000 0.477 274 W N 3.313 124.744 121.300 0.218 0.000 2.308 274 W HA 0.034 4.693 4.660 -0.001 0.000 0.324 274 W C -0.991 175.585 176.519 0.094 0.000 1.387 274 W CA 0.270 57.716 57.345 0.168 0.000 1.250 274 W CB 0.792 30.357 29.460 0.176 0.000 1.257 274 W HN 0.399 nan 8.180 nan 0.000 0.554 275 E N 7.880 127.681 120.200 -0.665 0.000 2.400 275 E HA 0.208 4.556 4.350 -0.003 0.000 0.232 275 E C -1.597 174.273 176.600 -1.217 0.000 0.988 275 E CA -1.507 54.462 56.400 -0.718 0.000 0.823 275 E CB 0.581 30.087 29.700 -0.323 0.000 1.246 275 E HN 0.384 nan 8.360 nan 0.000 0.441 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.508 63.100 -0.987 0.000 0.800 276 P CB 0.000 31.416 31.700 -0.473 0.000 0.726