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 2nx5_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.683 174.900 -0.361 0.000 0.946 1 G CA 0.000 44.974 45.100 -0.209 0.000 0.502 2 S N -0.394 115.087 115.700 -0.365 0.000 2.584 2 S HA 0.673 5.147 4.470 0.007 0.000 0.273 2 S C -0.713 173.565 174.600 -0.536 0.000 1.311 2 S CA -0.092 57.920 58.200 -0.313 0.000 1.034 2 S CB 0.748 63.856 63.200 -0.153 0.000 0.939 2 S HN 0.556 nan 8.310 nan 0.000 0.513 3 H N -0.108 118.976 119.070 0.022 0.000 2.930 3 H HA 0.614 5.175 4.556 0.008 0.000 0.371 3 H C -0.642 174.727 175.328 0.069 0.000 1.169 3 H CA -0.682 55.392 56.048 0.045 0.000 1.157 3 H CB 1.815 31.599 29.762 0.037 0.000 1.789 3 H HN 0.646 nan 8.280 nan 0.000 0.547 4 S N 2.405 118.243 115.700 0.231 0.000 2.541 4 S HA 0.517 4.992 4.470 0.007 0.000 0.271 4 S C -1.021 173.725 174.600 0.243 0.000 1.133 4 S CA -1.010 57.308 58.200 0.196 0.000 0.876 4 S CB 1.847 65.127 63.200 0.134 0.000 1.105 4 S HN 0.610 nan 8.310 nan 0.000 0.470 5 M N 2.924 122.678 119.600 0.257 0.000 2.294 5 M HA 0.606 5.090 4.480 0.007 0.000 0.335 5 M C -1.072 175.388 176.300 0.266 0.000 1.079 5 M CA -0.409 55.084 55.300 0.322 0.000 0.982 5 M CB 1.115 33.951 32.600 0.392 0.000 1.651 5 M HN 0.725 nan 8.290 nan 0.000 0.437 6 R N 3.595 124.221 120.500 0.209 0.000 2.807 6 R HA 0.519 4.863 4.340 0.007 0.000 0.276 6 R C -1.991 174.186 176.300 -0.205 0.000 0.979 6 R CA -0.582 55.556 56.100 0.063 0.000 0.928 6 R CB 1.965 32.380 30.300 0.191 0.000 1.191 6 R HN 0.720 nan 8.270 nan 0.000 0.471 7 Y N 0.809 120.906 120.300 -0.338 0.000 2.406 7 Y HA 0.474 5.028 4.550 0.007 0.000 0.340 7 Y C -0.615 174.891 175.900 -0.657 0.000 0.975 7 Y CA -0.635 57.185 58.100 -0.467 0.000 1.056 7 Y CB 1.883 39.789 38.460 -0.923 0.000 1.210 7 Y HN 0.370 nan 8.280 nan 0.000 0.448 8 F N 3.103 123.016 119.950 -0.062 0.000 2.493 8 F HA 0.496 5.027 4.527 0.007 0.000 0.329 8 F C -1.001 174.854 175.800 0.092 0.000 1.126 8 F CA -1.159 56.823 58.000 -0.031 0.000 0.937 8 F CB 1.013 40.039 39.000 0.044 0.000 1.146 8 F HN 0.291 nan 8.300 nan 0.000 0.442 9 Y N 0.710 121.055 120.300 0.074 0.000 2.487 9 Y HA 0.671 5.225 4.550 0.007 0.000 0.337 9 Y C 0.065 175.861 175.900 -0.173 0.000 1.076 9 Y CA -2.034 55.958 58.100 -0.179 0.000 1.115 9 Y CB 2.212 40.556 38.460 -0.194 0.000 1.235 9 Y HN 0.354 nan 8.280 nan 0.000 0.468 10 T N 1.872 116.292 114.554 -0.222 0.000 3.186 10 T HA 0.599 4.953 4.350 0.007 0.000 0.320 10 T C -0.896 173.674 174.700 -0.216 0.000 0.955 10 T CA -0.659 61.364 62.100 -0.128 0.000 1.030 10 T CB 0.599 69.430 68.868 -0.062 0.000 1.013 10 T HN 0.700 nan 8.240 nan 0.000 0.454 11 A N 5.240 128.036 122.820 -0.041 0.000 2.249 11 A HA 0.764 5.089 4.320 0.007 0.000 0.314 11 A C 0.178 177.839 177.584 0.130 0.000 1.290 11 A CA -0.668 51.434 52.037 0.109 0.000 0.893 11 A CB 0.163 19.363 19.000 0.332 0.000 1.165 11 A HN 0.798 nan 8.150 nan 0.000 0.530 12 M N 2.667 122.322 119.600 0.091 0.000 2.129 12 M HA 0.289 4.773 4.480 0.007 0.000 0.348 12 M C 0.293 176.640 176.300 0.078 0.000 1.116 12 M CA -0.232 55.109 55.300 0.068 0.000 1.022 12 M CB 1.481 34.095 32.600 0.023 0.000 1.599 12 M HN 0.592 nan 8.290 nan 0.000 0.449 13 S N 4.073 119.822 115.700 0.081 0.000 2.545 13 S HA 0.506 4.980 4.470 0.007 0.000 0.275 13 S C -0.323 174.273 174.600 -0.007 0.000 1.299 13 S CA -0.582 57.651 58.200 0.055 0.000 1.048 13 S CB 0.355 63.602 63.200 0.078 0.000 0.938 13 S HN 0.799 nan 8.310 nan 0.000 0.496 14 R N 3.275 123.771 120.500 -0.007 0.000 2.810 14 R HA 0.360 4.704 4.340 0.007 0.000 0.280 14 R C -3.402 172.886 176.300 -0.020 0.000 1.517 14 R CA -1.702 54.383 56.100 -0.027 0.000 1.063 14 R CB 0.507 30.796 30.300 -0.018 0.000 1.275 14 R HN 0.315 nan 8.270 nan 0.000 0.464 15 P HA 0.110 nan 4.420 nan 0.000 0.271 15 P C 0.971 178.262 177.300 -0.016 0.000 1.220 15 P CA 1.184 64.272 63.100 -0.020 0.000 0.768 15 P CB 1.366 33.049 31.700 -0.028 0.000 0.848 16 G N 3.638 112.434 108.800 -0.008 0.000 3.078 16 G HA2 -0.358 3.606 3.960 0.007 0.000 0.227 16 G HA3 -0.358 3.606 3.960 0.007 0.000 0.227 16 G C 1.239 176.134 174.900 -0.008 0.000 1.306 16 G CA -0.144 44.951 45.100 -0.008 0.000 0.841 16 G HN 0.574 nan 8.290 nan 0.000 0.530 17 R N 2.993 123.486 120.500 -0.012 0.000 2.535 17 R HA 0.408 4.753 4.340 0.007 0.000 0.233 17 R C 1.087 177.382 176.300 -0.009 0.000 1.202 17 R CA 1.530 57.623 56.100 -0.012 0.000 1.205 17 R CB -1.215 29.074 30.300 -0.017 0.000 1.153 17 R HN 1.716 nan 8.270 nan 0.000 0.512 18 G N -0.106 108.691 108.800 -0.004 0.000 2.343 18 G HA2 -0.128 3.837 3.960 0.007 0.000 0.465 18 G HA3 -0.128 3.837 3.960 0.007 0.000 0.465 18 G C -1.286 173.620 174.900 0.009 0.000 1.282 18 G CA -0.882 44.219 45.100 0.001 0.000 0.996 18 G HN 0.117 nan 8.290 nan 0.000 0.521 19 E N 0.501 120.711 120.200 0.016 0.000 2.318 19 E HA 0.436 4.790 4.350 0.007 0.000 0.265 19 E C -2.064 174.562 176.600 0.043 0.000 1.069 19 E CA -1.287 55.130 56.400 0.028 0.000 0.893 19 E CB 0.831 30.549 29.700 0.030 0.000 1.076 19 E HN 0.193 nan 8.360 nan 0.000 0.414 20 P HA -0.067 nan 4.420 nan 0.000 0.263 20 P C -0.217 177.148 177.300 0.109 0.000 1.175 20 P CA 0.646 63.800 63.100 0.089 0.000 0.761 20 P CB 0.423 32.192 31.700 0.114 0.000 0.794 21 R N 3.325 123.891 120.500 0.110 0.000 2.460 21 R HA 0.507 4.851 4.340 0.007 0.000 0.303 21 R C -1.459 174.940 176.300 0.165 0.000 0.968 21 R CA -0.703 55.459 56.100 0.102 0.000 0.889 21 R CB 0.536 30.860 30.300 0.040 0.000 1.123 21 R HN 0.403 nan 8.270 nan 0.000 0.455 22 F N 5.063 125.012 119.950 -0.001 0.000 2.507 22 F HA 0.497 5.029 4.527 0.007 0.000 0.328 22 F C -1.014 174.768 175.800 -0.030 0.000 1.136 22 F CA -0.806 57.183 58.000 -0.019 0.000 0.930 22 F CB 1.034 40.041 39.000 0.012 0.000 1.166 22 F HN 0.349 nan 8.300 nan 0.000 0.436 23 I N 5.663 125.881 120.570 -0.587 0.000 2.468 23 I HA 0.706 4.880 4.170 0.007 0.000 0.285 23 I C -0.744 175.071 176.117 -0.503 0.000 1.039 23 I CA -0.739 60.333 61.300 -0.380 0.000 1.074 23 I CB 1.790 39.660 38.000 -0.217 0.000 1.228 23 I HN 0.647 nan 8.210 nan 0.000 0.436 24 A N 5.926 128.554 122.820 -0.321 0.000 2.343 24 A HA 0.938 5.263 4.320 0.007 0.000 0.316 24 A C -0.511 177.020 177.584 -0.089 0.000 1.104 24 A CA -0.670 51.253 52.037 -0.189 0.000 0.768 24 A CB 1.616 20.374 19.000 -0.404 0.000 1.213 24 A HN 0.758 nan 8.150 nan 0.000 0.456 25 V N -0.435 119.517 119.914 0.063 0.000 2.914 25 V HA 1.011 5.135 4.120 0.007 0.000 0.314 25 V C 0.072 176.153 176.094 -0.022 0.000 1.084 25 V CA -0.208 62.065 62.300 -0.046 0.000 0.963 25 V CB 1.637 33.398 31.823 -0.104 0.000 1.025 25 V HN 1.488 nan 8.190 nan 0.000 0.432 26 G N 1.295 109.815 108.800 -0.466 0.000 2.590 26 G HA2 0.698 4.662 3.960 0.007 0.000 0.310 26 G HA3 0.698 4.662 3.960 0.007 0.000 0.310 26 G C -1.982 172.362 174.900 -0.927 0.000 1.347 26 G CA -0.590 43.950 45.100 -0.934 0.000 0.963 26 G HN 0.675 nan 8.290 nan 0.000 0.494 27 Y N 0.497 120.696 120.300 -0.168 0.000 2.485 27 Y HA 0.564 5.119 4.550 0.008 0.000 0.345 27 Y C -0.064 176.176 175.900 0.567 0.000 0.998 27 Y CA -0.843 57.418 58.100 0.269 0.000 1.059 27 Y CB 2.972 41.556 38.460 0.206 0.000 1.234 27 Y HN 0.349 nan 8.280 nan 0.000 0.461 28 V N 4.115 124.471 119.914 0.737 0.000 2.350 28 V HA 0.272 4.397 4.120 0.007 0.000 0.285 28 V C -0.323 176.062 176.094 0.486 0.000 1.014 28 V CA -0.767 61.834 62.300 0.500 0.000 0.831 28 V CB 0.763 32.789 31.823 0.339 0.000 1.000 28 V HN 1.009 nan 8.190 nan 0.000 0.433 29 D N 3.398 124.024 120.400 0.377 0.000 4.259 29 D HA -0.245 4.400 4.640 0.007 0.000 0.150 29 D C 0.533 177.012 176.300 0.298 0.000 0.731 29 D CA 1.919 56.091 54.000 0.287 0.000 1.138 29 D CB -0.391 40.578 40.800 0.281 0.000 0.540 29 D HN 0.664 nan 8.370 nan 0.000 0.507 30 D N 0.711 121.359 120.400 0.413 0.000 2.538 30 D HA 0.188 4.832 4.640 0.007 0.000 0.231 30 D C -0.487 176.287 176.300 0.791 0.000 1.229 30 D CA 0.297 54.595 54.000 0.497 0.000 0.828 30 D CB 0.553 41.542 40.800 0.315 0.000 1.035 30 D HN 0.073 nan 8.370 nan 0.000 0.495 31 T N 1.081 116.085 114.554 0.749 0.000 2.788 31 T HA 0.171 4.525 4.350 0.007 0.000 0.296 31 T C 0.063 175.005 174.700 0.403 0.000 1.009 31 T CA -0.514 61.901 62.100 0.525 0.000 0.949 31 T CB 2.175 71.300 68.868 0.429 0.000 0.946 31 T HN -0.013 nan 8.240 nan 0.000 0.453 32 Q N 3.185 123.012 119.800 0.045 0.000 2.313 32 Q HA 0.223 4.567 4.340 0.007 0.000 0.266 32 Q C -0.182 175.711 176.000 -0.179 0.000 0.989 32 Q CA -0.101 55.421 55.803 -0.468 0.000 0.890 32 Q CB 0.286 28.631 28.738 -0.654 0.000 1.200 32 Q HN 0.823 nan 8.270 nan 0.000 0.396 33 F N 2.698 122.469 119.950 -0.298 0.000 2.747 33 F HA 0.304 4.835 4.527 0.007 0.000 0.305 33 F C -0.293 175.384 175.800 -0.205 0.000 1.065 33 F CA -0.350 57.440 58.000 -0.350 0.000 1.230 33 F CB 0.258 38.926 39.000 -0.554 0.000 1.027 33 F HN 0.215 nan 8.300 nan 0.000 0.607 34 V N 0.544 120.059 119.914 -0.665 0.000 3.078 34 V HA 0.868 4.992 4.120 0.007 0.000 0.311 34 V C -0.859 175.081 176.094 -0.256 0.000 1.138 34 V CA -1.252 60.885 62.300 -0.271 0.000 1.007 34 V CB 1.971 33.760 31.823 -0.057 0.000 1.045 34 V HN 0.559 nan 8.190 nan 0.000 0.432 35 R N 1.749 122.194 120.500 -0.093 0.000 2.707 35 R HA 0.851 5.195 4.340 0.007 0.000 0.272 35 R C -2.138 174.167 176.300 0.008 0.000 1.011 35 R CA -0.654 55.387 56.100 -0.097 0.000 0.893 35 R CB 2.109 32.330 30.300 -0.131 0.000 1.233 35 R HN 0.887 nan 8.270 nan 0.000 0.464 36 F N 1.385 121.195 119.950 -0.234 0.000 2.588 36 F HA 0.476 5.007 4.527 0.007 0.000 0.314 36 F C -1.837 173.873 175.800 -0.150 0.000 1.134 36 F CA -0.511 57.371 58.000 -0.198 0.000 0.961 36 F CB 2.386 41.183 39.000 -0.338 0.000 1.239 36 F HN 0.729 nan 8.300 nan 0.000 0.448 37 D N 2.265 122.204 120.400 -0.767 0.000 2.879 37 D HA 0.224 4.868 4.640 0.007 0.000 0.236 37 D C 0.092 176.015 176.300 -0.628 0.000 1.171 37 D CA -0.142 53.567 54.000 -0.485 0.000 0.868 37 D CB 2.442 43.066 40.800 -0.295 0.000 1.598 37 D HN 0.524 nan 8.370 nan 0.000 0.497 38 S N 1.661 117.201 115.700 -0.267 0.000 2.607 38 S HA -0.006 4.468 4.470 0.007 0.000 0.224 38 S C 0.379 174.909 174.600 -0.116 0.000 0.969 38 S CA 0.272 58.391 58.200 -0.135 0.000 0.927 38 S CB 0.164 63.419 63.200 0.092 0.000 0.772 38 S HN 0.376 nan 8.310 nan 0.000 0.533 39 D N 1.490 121.805 120.400 -0.142 0.000 2.431 39 D HA 0.454 5.099 4.640 0.007 0.000 0.213 39 D C 0.822 177.058 176.300 -0.107 0.000 1.130 39 D CA 0.085 54.028 54.000 -0.096 0.000 0.834 39 D CB 0.434 41.190 40.800 -0.073 0.000 0.985 39 D HN 0.512 nan 8.370 nan 0.000 0.504 40 A N 0.724 123.453 122.820 -0.151 0.000 2.292 40 A HA 0.582 4.906 4.320 0.007 0.000 0.265 40 A C 1.682 179.211 177.584 -0.091 0.000 1.133 40 A CA 0.278 52.237 52.037 -0.130 0.000 0.807 40 A CB 0.287 19.186 19.000 -0.169 0.000 1.102 40 A HN 0.109 nan 8.150 nan 0.000 0.502 41 A N 0.451 123.228 122.820 -0.073 0.000 1.844 41 A HA 0.041 4.365 4.320 0.007 0.000 0.214 41 A C 1.440 179.001 177.584 -0.038 0.000 1.217 41 A CA 2.203 54.210 52.037 -0.049 0.000 0.644 41 A CB -1.311 17.662 19.000 -0.044 0.000 0.850 41 A HN 1.880 nan 8.150 nan 0.000 0.456 42 S N 0.651 116.331 115.700 -0.033 0.000 2.474 42 S HA 0.567 5.041 4.470 0.007 0.000 0.320 42 S C -2.942 171.647 174.600 -0.018 0.000 1.067 42 S CA -1.623 56.569 58.200 -0.012 0.000 1.127 42 S CB 0.831 64.034 63.200 0.004 0.000 0.971 42 S HN 0.200 nan 8.310 nan 0.000 0.472 43 P HA 0.210 nan 4.420 nan 0.000 0.263 43 P C -0.267 177.089 177.300 0.093 0.000 1.195 43 P CA 0.088 63.120 63.100 -0.112 0.000 0.762 43 P CB 0.236 31.840 31.700 -0.159 0.000 0.799 44 R N 0.226 120.772 120.500 0.078 0.000 2.680 44 R HA 0.549 4.894 4.340 0.007 0.000 0.269 44 R C -1.203 175.329 176.300 0.385 0.000 1.026 44 R CA -0.862 55.424 56.100 0.309 0.000 0.889 44 R CB 0.196 30.585 30.300 0.148 0.000 1.241 44 R HN 0.103 nan 8.270 nan 0.000 0.463 45 T N 2.263 117.124 114.554 0.513 0.000 2.784 45 T HA 0.100 4.454 4.350 0.007 0.000 0.291 45 T C -0.538 174.321 174.700 0.265 0.000 0.942 45 T CA 0.142 62.536 62.100 0.490 0.000 1.161 45 T CB 0.313 69.501 68.868 0.533 0.000 0.885 45 T HN 0.433 nan 8.240 nan 0.000 0.534 46 E N 4.844 125.122 120.200 0.129 0.000 2.166 46 E HA 0.334 4.688 4.350 0.007 0.000 0.275 46 E C -2.293 174.288 176.600 -0.032 0.000 0.941 46 E CA -2.265 54.090 56.400 -0.075 0.000 0.784 46 E CB 1.230 30.870 29.700 -0.100 0.000 1.115 46 E HN 0.346 nan 8.360 nan 0.000 0.399 47 P HA 0.119 nan 4.420 nan 0.000 0.272 47 P C -0.170 177.083 177.300 -0.079 0.000 1.223 47 P CA -0.274 62.831 63.100 0.009 0.000 0.784 47 P CB 1.127 32.806 31.700 -0.036 0.000 0.923 48 R N 0.167 120.610 120.500 -0.095 0.000 2.555 48 R HA 0.391 4.736 4.340 0.007 0.000 0.312 48 R C -0.050 176.151 176.300 -0.166 0.000 0.938 48 R CA -0.081 55.935 56.100 -0.139 0.000 1.112 48 R CB 1.006 31.204 30.300 -0.170 0.000 1.535 48 R HN 0.575 nan 8.270 nan 0.000 0.525 49 A N 1.056 123.731 122.820 -0.242 0.000 2.386 49 A HA 0.607 4.932 4.320 0.007 0.000 0.311 49 A C -2.211 175.128 177.584 -0.409 0.000 1.068 49 A CA -1.367 50.432 52.037 -0.396 0.000 0.743 49 A CB 1.767 20.326 19.000 -0.735 0.000 1.258 49 A HN -0.194 nan 8.150 nan 0.000 0.429 50 P HA -0.106 nan 4.420 nan 0.000 0.221 50 P C 1.277 178.560 177.300 -0.029 0.000 1.150 50 P CA 1.174 64.217 63.100 -0.095 0.000 0.800 50 P CB -0.007 31.692 31.700 -0.002 0.000 0.787 51 W N -1.047 120.278 121.300 0.041 0.000 2.678 51 W HA 0.186 4.849 4.660 0.005 0.000 0.256 51 W C 1.302 177.848 176.519 0.046 0.000 1.280 51 W CA 0.055 57.420 57.345 0.034 0.000 1.345 51 W CB -1.197 28.268 29.460 0.008 0.000 1.118 51 W HN -0.073 nan 8.180 nan 0.000 0.629 52 I N 1.357 121.800 120.570 -0.211 0.000 3.603 52 I HA -0.022 4.152 4.170 0.007 0.000 0.297 52 I C 1.432 177.657 176.117 0.180 0.000 1.269 52 I CA 0.547 61.801 61.300 -0.077 0.000 1.361 52 I CB 0.026 37.792 38.000 -0.391 0.000 1.063 52 I HN -0.216 nan 8.210 nan 0.000 0.448 53 E N 0.636 120.938 120.200 0.170 0.000 2.505 53 E HA -0.175 4.180 4.350 0.007 0.000 0.197 53 E C 1.385 178.138 176.600 0.255 0.000 1.111 53 E CA 0.302 56.860 56.400 0.264 0.000 0.887 53 E CB 0.093 29.856 29.700 0.105 0.000 0.913 53 E HN 0.670 nan 8.360 nan 0.000 0.517 54 Q N -0.297 119.634 119.800 0.218 0.000 2.319 54 Q HA 0.134 4.478 4.340 0.007 0.000 0.209 54 Q C 0.097 176.192 176.000 0.160 0.000 0.884 54 Q CA -0.077 55.833 55.803 0.178 0.000 0.938 54 Q CB 0.404 29.229 28.738 0.145 0.000 1.098 54 Q HN -0.001 nan 8.270 nan 0.000 0.517 55 E N 2.234 122.507 120.200 0.121 0.000 2.376 55 E HA 0.175 4.529 4.350 0.007 0.000 0.266 55 E C 0.274 176.933 176.600 0.099 0.000 1.009 55 E CA 0.318 56.667 56.400 -0.086 0.000 0.902 55 E CB 0.945 30.224 29.700 -0.703 0.000 0.972 55 E HN 0.362 nan 8.360 nan 0.000 0.439 56 G N 3.274 112.130 108.800 0.092 0.000 2.651 56 G HA2 0.123 4.088 3.960 0.007 0.000 0.260 56 G HA3 0.123 4.088 3.960 0.007 0.000 0.260 56 G C -1.618 173.451 174.900 0.281 0.000 1.216 56 G CA -0.937 44.285 45.100 0.203 0.000 0.913 56 G HN 0.312 nan 8.290 nan 0.000 0.535 57 P HA -0.038 nan 4.420 nan 0.000 0.222 57 P C 1.383 178.830 177.300 0.245 0.000 1.147 57 P CA 0.898 64.224 63.100 0.376 0.000 0.790 57 P CB 0.337 32.187 31.700 0.250 0.000 0.780 58 E N -1.189 119.115 120.200 0.174 0.000 2.110 58 E HA -0.228 4.126 4.350 0.007 0.000 0.193 58 E C 1.861 178.522 176.600 0.100 0.000 0.988 58 E CA 1.106 57.582 56.400 0.127 0.000 0.804 58 E CB -0.923 28.850 29.700 0.122 0.000 0.745 58 E HN 0.195 nan 8.360 nan 0.000 0.458 59 Y N -0.935 119.311 120.300 -0.091 0.000 2.163 59 Y HA -0.180 4.375 4.550 0.009 0.000 0.288 59 Y C 1.610 177.353 175.900 -0.262 0.000 1.136 59 Y CA 2.010 59.943 58.100 -0.280 0.000 1.147 59 Y CB -0.468 37.685 38.460 -0.512 0.000 0.987 59 Y HN 0.137 nan 8.280 nan 0.000 0.509 60 W N 0.573 121.946 121.300 0.121 0.000 2.388 60 W HA -0.146 4.518 4.660 0.005 0.000 0.294 60 W C 2.172 178.691 176.519 -0.001 0.000 1.212 60 W CA 0.854 58.225 57.345 0.044 0.000 1.271 60 W CB -0.292 29.240 29.460 0.120 0.000 1.126 60 W HN 0.007 nan 8.180 nan 0.000 0.535 61 D N -0.067 120.458 120.400 0.209 0.000 2.144 61 D HA -0.143 4.501 4.640 0.007 0.000 0.200 61 D C 2.014 178.323 176.300 0.015 0.000 0.978 61 D CA 1.184 55.251 54.000 0.112 0.000 0.833 61 D CB -0.396 40.464 40.800 0.099 0.000 0.961 61 D HN 0.192 nan 8.370 nan 0.000 0.470 62 R N 0.890 121.361 120.500 -0.048 0.000 2.062 62 R HA -0.092 4.252 4.340 0.007 0.000 0.231 62 R C 1.957 178.122 176.300 -0.225 0.000 1.136 62 R CA 1.185 57.206 56.100 -0.130 0.000 0.948 62 R CB 0.012 30.227 30.300 -0.142 0.000 0.845 62 R HN 0.049 nan 8.270 nan 0.000 0.430 63 N N -0.115 118.403 118.700 -0.303 0.000 2.061 63 N HA -0.159 4.586 4.740 0.007 0.000 0.193 63 N C 1.682 177.091 175.510 -0.168 0.000 1.030 63 N CA 2.203 55.062 53.050 -0.318 0.000 0.856 63 N CB -0.567 37.758 38.487 -0.268 0.000 1.023 63 N HN 0.316 nan 8.380 nan 0.000 0.424 64 T N 1.396 115.949 114.554 -0.002 0.000 2.759 64 T HA -0.189 4.166 4.350 0.007 0.000 0.269 64 T C 1.947 176.594 174.700 -0.087 0.000 1.042 64 T CA 1.196 63.322 62.100 0.044 0.000 1.140 64 T CB -0.152 68.817 68.868 0.168 0.000 0.864 64 T HN 0.390 nan 8.240 nan 0.000 0.455 65 Q N 0.100 119.836 119.800 -0.107 0.000 2.079 65 Q HA -0.095 4.250 4.340 0.007 0.000 0.200 65 Q C 2.196 178.065 176.000 -0.218 0.000 0.974 65 Q CA 1.133 56.861 55.803 -0.125 0.000 0.840 65 Q CB -0.084 28.595 28.738 -0.097 0.000 0.898 65 Q HN 0.392 nan 8.270 nan 0.000 0.430 66 I N 0.186 120.554 120.570 -0.337 0.000 2.226 66 I HA -0.216 3.958 4.170 0.007 0.000 0.245 66 I C 1.826 177.634 176.117 -0.514 0.000 1.100 66 I CA 1.351 62.374 61.300 -0.461 0.000 1.374 66 I CB -1.227 36.377 38.000 -0.660 0.000 1.057 66 I HN 0.207 nan 8.210 nan 0.000 0.413 67 F N 1.313 120.972 119.950 -0.485 0.000 2.512 67 F HA 0.039 4.570 4.527 0.007 0.000 0.296 67 F C 2.404 177.757 175.800 -0.746 0.000 1.110 67 F CA 0.618 58.160 58.000 -0.765 0.000 1.446 67 F CB -0.581 37.656 39.000 -1.271 0.000 1.092 67 F HN 0.020 nan 8.300 nan 0.000 0.554 68 K N -0.433 119.777 120.400 -0.318 0.000 2.103 68 K HA -0.075 4.250 4.320 0.007 0.000 0.204 68 K C 1.999 178.519 176.600 -0.133 0.000 1.052 68 K CA 1.606 57.836 56.287 -0.095 0.000 0.945 68 K CB -0.479 32.025 32.500 0.006 0.000 0.722 68 K HN 0.139 nan 8.250 nan 0.000 0.443 69 T N 1.685 116.135 114.554 -0.173 0.000 2.652 69 T HA -0.128 4.226 4.350 0.007 0.000 0.267 69 T C 1.587 176.171 174.700 -0.194 0.000 1.039 69 T CA 1.490 63.494 62.100 -0.160 0.000 1.153 69 T CB -0.318 68.452 68.868 -0.164 0.000 0.863 69 T HN 0.173 nan 8.240 nan 0.000 0.428 70 N N 0.811 119.343 118.700 -0.279 0.000 2.094 70 N HA -0.102 4.642 4.740 0.007 0.000 0.191 70 N C 2.038 177.245 175.510 -0.504 0.000 1.023 70 N CA 1.561 54.407 53.050 -0.340 0.000 0.857 70 N CB -0.937 37.255 38.487 -0.491 0.000 1.013 70 N HN 0.423 nan 8.380 nan 0.000 0.426 71 T N 1.601 115.794 114.554 -0.602 0.000 2.624 71 T HA -0.170 4.185 4.350 0.007 0.000 0.268 71 T C 1.680 176.310 174.700 -0.117 0.000 1.041 71 T CA 1.291 63.163 62.100 -0.380 0.000 1.159 71 T CB -0.266 68.552 68.868 -0.083 0.000 0.863 71 T HN 0.324 nan 8.240 nan 0.000 0.434 72 Q N 0.581 120.329 119.800 -0.087 0.000 2.224 72 Q HA -0.013 4.331 4.340 0.007 0.000 0.203 72 Q C 2.522 178.503 176.000 -0.032 0.000 0.970 72 Q CA 1.137 56.918 55.803 -0.037 0.000 0.865 72 Q CB -0.944 27.770 28.738 -0.040 0.000 0.922 72 Q HN 0.517 nan 8.270 nan 0.000 0.445 73 T N 0.412 114.932 114.554 -0.057 0.000 2.777 73 T HA -0.105 4.250 4.350 0.007 0.000 0.266 73 T C 1.433 176.072 174.700 -0.102 0.000 1.040 73 T CA 1.116 63.160 62.100 -0.093 0.000 1.141 73 T CB -0.254 68.529 68.868 -0.141 0.000 0.868 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 Y N 1.079 121.364 120.300 -0.025 0.000 2.420 74 Y HA 0.161 4.716 4.550 0.007 0.000 0.292 74 Y C 2.560 178.511 175.900 0.085 0.000 1.119 74 Y CA 0.300 58.453 58.100 0.089 0.000 1.229 74 Y CB -0.090 38.506 38.460 0.227 0.000 1.026 74 Y HN 0.029 nan 8.280 nan 0.000 0.554 75 R N 0.040 120.644 120.500 0.174 0.000 2.096 75 R HA -0.196 4.149 4.340 0.007 0.000 0.235 75 R C 2.032 178.363 176.300 0.053 0.000 1.127 75 R CA 1.723 57.890 56.100 0.110 0.000 0.968 75 R CB -0.205 30.140 30.300 0.076 0.000 0.861 75 R HN 0.407 nan 8.270 nan 0.000 0.440 76 E N 0.257 120.466 120.200 0.015 0.000 2.072 76 E HA -0.094 4.260 4.350 0.007 0.000 0.190 76 E C 1.751 178.319 176.600 -0.055 0.000 0.982 76 E CA 1.051 57.436 56.400 -0.025 0.000 0.803 76 E CB 0.191 29.869 29.700 -0.037 0.000 0.755 76 E HN 0.122 nan 8.360 nan 0.000 0.453 77 S N 0.648 116.315 115.700 -0.055 0.000 2.382 77 S HA -0.139 4.335 4.470 0.007 0.000 0.228 77 S C 1.883 176.439 174.600 -0.073 0.000 1.027 77 S CA 0.785 58.934 58.200 -0.084 0.000 0.991 77 S CB -0.209 62.931 63.200 -0.100 0.000 0.823 77 S HN 0.253 nan 8.310 nan 0.000 0.469 78 L N 0.868 122.109 121.223 0.030 0.000 2.127 78 L HA -0.138 4.206 4.340 0.007 0.000 0.211 78 L C 2.624 179.508 176.870 0.024 0.000 1.089 78 L CA 1.288 56.177 54.840 0.081 0.000 0.757 78 L CB -0.283 41.866 42.059 0.151 0.000 0.899 78 L HN 0.236 nan 8.230 nan 0.000 0.434 79 R N -0.639 119.843 120.500 -0.030 0.000 2.080 79 R HA -0.038 4.307 4.340 0.007 0.000 0.222 79 R C 2.005 178.190 176.300 -0.192 0.000 1.107 79 R CA 1.356 57.418 56.100 -0.064 0.000 0.980 79 R CB -0.431 29.838 30.300 -0.053 0.000 0.879 79 R HN 0.485 nan 8.270 nan 0.000 0.439 80 N N 0.851 119.376 118.700 -0.292 0.000 2.104 80 N HA -0.166 4.578 4.740 0.007 0.000 0.190 80 N C 1.794 176.701 175.510 -1.005 0.000 1.024 80 N CA 0.894 53.577 53.050 -0.611 0.000 0.853 80 N CB -0.123 38.054 38.487 -0.517 0.000 1.008 80 N HN 0.066 nan 8.380 nan 0.000 0.424 81 L N 0.845 121.706 121.223 -0.603 0.000 2.083 81 L HA -0.129 4.215 4.340 0.007 0.000 0.209 81 L C 2.573 179.323 176.870 -0.200 0.000 1.083 81 L CA 1.118 55.688 54.840 -0.451 0.000 0.752 81 L CB -0.203 41.449 42.059 -0.680 0.000 0.899 81 L HN 0.126 nan 8.230 nan 0.000 0.433 82 R N -0.514 119.903 120.500 -0.138 0.000 2.075 82 R HA -0.121 4.223 4.340 0.007 0.000 0.232 82 R C 2.235 178.541 176.300 0.010 0.000 1.126 82 R CA 1.285 57.394 56.100 0.015 0.000 0.963 82 R CB -0.506 29.842 30.300 0.081 0.000 0.858 82 R HN 0.439 nan 8.270 nan 0.000 0.435 83 G N -0.730 108.003 108.800 -0.111 0.000 2.443 83 G HA2 -0.234 3.730 3.960 0.007 0.000 0.219 83 G HA3 -0.234 3.730 3.960 0.007 0.000 0.219 83 G C 0.814 175.705 174.900 -0.015 0.000 1.131 83 G CA 0.430 45.476 45.100 -0.089 0.000 0.775 83 G HN 0.241 nan 8.290 nan 0.000 0.547 84 Y N 0.027 120.280 120.300 -0.078 0.000 2.114 84 Y HA -0.014 4.540 4.550 0.007 0.000 0.284 84 Y C 2.313 178.088 175.900 -0.208 0.000 1.143 84 Y CA 0.263 58.247 58.100 -0.193 0.000 1.135 84 Y CB -0.994 37.268 38.460 -0.331 0.000 0.980 84 Y HN 0.286 nan 8.280 nan 0.000 0.499 85 Y N 0.053 120.429 120.300 0.127 0.000 2.529 85 Y HA 0.047 4.602 4.550 0.007 0.000 0.290 85 Y C 0.454 176.392 175.900 0.062 0.000 1.177 85 Y CA 0.044 58.195 58.100 0.086 0.000 1.305 85 Y CB -0.525 37.988 38.460 0.089 0.000 1.047 85 Y HN 0.094 nan 8.280 nan 0.000 0.522 86 N N 1.923 120.721 118.700 0.165 0.000 2.696 86 N HA -0.215 4.529 4.740 0.007 0.000 0.256 86 N C -0.667 174.917 175.510 0.123 0.000 1.031 86 N CA 0.739 53.856 53.050 0.112 0.000 0.730 86 N CB -1.096 37.440 38.487 0.082 0.000 0.894 86 N HN 0.552 nan 8.380 nan 0.000 0.544 87 Q N -0.563 119.321 119.800 0.139 0.000 2.169 87 Q HA 0.566 4.911 4.340 0.007 0.000 0.234 87 Q C 0.141 176.220 176.000 0.132 0.000 0.980 87 Q CA -0.568 55.324 55.803 0.147 0.000 0.941 87 Q CB 0.918 29.765 28.738 0.181 0.000 1.199 87 Q HN 0.175 nan 8.270 nan 0.000 0.496 88 S N 0.519 116.301 115.700 0.137 0.000 2.616 88 S HA 0.087 4.562 4.470 0.007 0.000 0.277 88 S C 0.169 174.833 174.600 0.107 0.000 1.234 88 S CA -0.635 57.624 58.200 0.098 0.000 1.028 88 S CB 0.888 64.129 63.200 0.068 0.000 0.988 88 S HN 0.492 nan 8.310 nan 0.000 0.522 89 E N 0.788 121.029 120.200 0.068 0.000 2.381 89 E HA -0.029 4.325 4.350 0.007 0.000 0.198 89 E C 1.085 177.696 176.600 0.018 0.000 1.204 89 E CA -0.076 56.354 56.400 0.049 0.000 0.998 89 E CB -0.155 29.564 29.700 0.032 0.000 1.080 89 E HN 0.615 nan 8.360 nan 0.000 0.481 90 A N 0.336 123.165 122.820 0.015 0.000 1.944 90 A HA 0.220 4.544 4.320 0.007 0.000 0.207 90 A C 1.412 178.950 177.584 -0.076 0.000 1.265 90 A CA 0.504 52.531 52.037 -0.016 0.000 0.712 90 A CB 0.068 19.070 19.000 0.004 0.000 0.915 90 A HN 0.275 nan 8.150 nan 0.000 0.470 91 G N 0.002 108.725 108.800 -0.127 0.000 2.467 91 G HA2 0.433 4.398 3.960 0.007 0.000 0.257 91 G HA3 0.433 4.398 3.960 0.007 0.000 0.257 91 G C -0.362 174.178 174.900 -0.599 0.000 1.227 91 G CA -0.022 44.887 45.100 -0.319 0.000 0.835 91 G HN 0.164 nan 8.290 nan 0.000 0.556 92 S N 0.975 116.411 115.700 -0.441 0.000 2.411 92 S HA 0.321 4.796 4.470 0.007 0.000 0.294 92 S C -0.397 173.989 174.600 -0.357 0.000 1.115 92 S CA -0.323 57.675 58.200 -0.336 0.000 1.071 92 S CB 0.084 63.193 63.200 -0.153 0.000 0.967 92 S HN 0.630 nan 8.310 nan 0.000 0.488 93 H N 1.439 120.498 119.070 -0.019 0.000 2.573 93 H HA 0.598 5.159 4.556 0.007 0.000 0.351 93 H C -0.771 174.541 175.328 -0.026 0.000 1.163 93 H CA -0.885 55.114 56.048 -0.081 0.000 1.205 93 H CB 1.185 30.943 29.762 -0.007 0.000 1.605 93 H HN 0.362 nan 8.280 nan 0.000 0.525 94 I N 2.522 123.113 120.570 0.036 0.000 2.418 94 I HA 0.198 4.373 4.170 0.007 0.000 0.287 94 I C -0.904 175.298 176.117 0.141 0.000 1.008 94 I CA -0.219 61.124 61.300 0.071 0.000 1.104 94 I CB 1.246 39.258 38.000 0.020 0.000 1.264 94 I HN 0.393 nan 8.210 nan 0.000 0.438 95 I N 6.331 127.044 120.570 0.238 0.000 2.336 95 I HA 0.393 4.567 4.170 0.007 0.000 0.292 95 I C -0.146 176.123 176.117 0.253 0.000 0.991 95 I CA -0.060 61.425 61.300 0.309 0.000 1.227 95 I CB 1.088 39.328 38.000 0.400 0.000 1.366 95 I HN 0.512 nan 8.210 nan 0.000 0.466 96 Q N 5.704 125.658 119.800 0.257 0.000 2.377 96 Q HA 0.716 5.060 4.340 0.007 0.000 0.271 96 Q C -0.718 175.460 176.000 0.297 0.000 1.077 96 Q CA -1.053 54.891 55.803 0.235 0.000 0.820 96 Q CB 3.048 31.900 28.738 0.189 0.000 1.347 96 Q HN 0.437 nan 8.270 nan 0.000 0.444 97 R N 1.999 122.664 120.500 0.276 0.000 2.564 97 R HA 0.507 4.851 4.340 0.007 0.000 0.284 97 R C -1.586 174.738 176.300 0.040 0.000 1.031 97 R CA -0.371 55.884 56.100 0.258 0.000 0.904 97 R CB 1.372 31.927 30.300 0.424 0.000 1.199 97 R HN 0.653 nan 8.270 nan 0.000 0.443 98 M N 5.409 125.001 119.600 -0.013 0.000 2.243 98 M HA 0.392 4.877 4.480 0.007 0.000 0.324 98 M C -1.294 174.963 176.300 -0.070 0.000 1.031 98 M CA -0.960 54.149 55.300 -0.319 0.000 0.949 98 M CB 1.744 34.135 32.600 -0.349 0.000 1.615 98 M HN 0.586 nan 8.290 nan 0.000 0.430 99 Y N 0.193 120.374 120.300 -0.199 0.000 2.513 99 Y HA 0.967 5.521 4.550 0.007 0.000 0.340 99 Y C -0.612 175.351 175.900 0.105 0.000 1.055 99 Y CA -0.861 57.249 58.100 0.017 0.000 1.020 99 Y CB 1.863 40.363 38.460 0.067 0.000 1.301 99 Y HN 0.836 nan 8.280 nan 0.000 0.453 100 G N 0.158 109.202 108.800 0.405 0.000 2.349 100 G HA2 0.472 4.437 3.960 0.007 0.000 0.294 100 G HA3 0.472 4.437 3.960 0.007 0.000 0.294 100 G C -1.819 173.328 174.900 0.411 0.000 1.380 100 G CA -0.504 44.819 45.100 0.371 0.000 0.811 100 G HN 1.519 nan 8.290 nan 0.000 0.519 101 c N -0.266 118.530 118.600 0.327 0.000 2.547 101 c HA 0.834 5.409 4.570 0.007 0.000 0.313 101 c C -1.134 173.095 174.090 0.231 0.000 1.191 101 c CA -1.317 55.181 56.329 0.282 0.000 1.474 101 c CB 1.458 44.071 42.510 0.171 0.000 2.081 101 c HN 0.624 nan 8.230 nan 0.000 0.476 102 D N 2.422 122.967 120.400 0.242 0.000 2.177 102 D HA 0.603 5.247 4.640 0.007 0.000 0.247 102 D C -0.469 175.902 176.300 0.119 0.000 1.063 102 D CA 0.082 54.188 54.000 0.178 0.000 0.867 102 D CB 1.780 42.709 40.800 0.216 0.000 1.168 102 D HN 0.628 nan 8.370 nan 0.000 0.445 103 L N 1.613 122.897 121.223 0.102 0.000 2.341 103 L HA 0.499 4.843 4.340 0.007 0.000 0.278 103 L C 1.191 178.087 176.870 0.044 0.000 1.005 103 L CA -0.827 54.059 54.840 0.075 0.000 0.818 103 L CB 1.934 44.050 42.059 0.096 0.000 1.259 103 L HN 0.338 nan 8.230 nan 0.000 0.418 104 G N 2.227 111.041 108.800 0.024 0.000 2.570 104 G HA2 0.227 4.192 3.960 0.007 0.000 0.276 104 G HA3 0.227 4.192 3.960 0.007 0.000 0.276 104 G C -2.005 172.882 174.900 -0.021 0.000 1.346 104 G CA -0.864 44.233 45.100 -0.005 0.000 1.034 104 G HN 0.487 nan 8.290 nan 0.000 0.512 105 P HA 0.055 nan 4.420 nan 0.000 0.239 105 P C 0.238 177.530 177.300 -0.014 0.000 1.184 105 P CA 1.010 64.083 63.100 -0.044 0.000 0.760 105 P CB 0.187 31.858 31.700 -0.048 0.000 0.884 106 D N -2.833 117.565 120.400 -0.004 0.000 2.422 106 D HA 0.180 4.825 4.640 0.007 0.000 0.218 106 D C 1.577 177.883 176.300 0.010 0.000 1.047 106 D CA 0.727 54.727 54.000 0.001 0.000 0.885 106 D CB -0.716 40.082 40.800 -0.003 0.000 1.035 106 D HN 0.125 nan 8.370 nan 0.000 0.502 107 G N -0.102 108.711 108.800 0.022 0.000 2.213 107 G HA2 -0.272 3.692 3.960 0.007 0.000 0.226 107 G HA3 -0.272 3.692 3.960 0.007 0.000 0.226 107 G C 0.284 175.193 174.900 0.016 0.000 0.992 107 G CA -0.301 44.815 45.100 0.026 0.000 0.632 107 G HN 0.326 nan 8.290 nan 0.000 0.511 108 R N -0.015 120.491 120.500 0.010 0.000 2.490 108 R HA 0.630 4.975 4.340 0.007 0.000 0.278 108 R C 0.471 176.779 176.300 0.014 0.000 1.069 108 R CA -0.591 55.512 56.100 0.005 0.000 1.080 108 R CB 0.799 31.099 30.300 -0.001 0.000 1.030 108 R HN 0.358 nan 8.270 nan 0.000 0.491 109 L N 3.749 124.979 121.223 0.011 0.000 2.462 109 L HA 0.001 4.345 4.340 0.007 0.000 0.272 109 L C 0.311 177.191 176.870 0.017 0.000 1.166 109 L CA 0.370 55.222 54.840 0.020 0.000 0.880 109 L CB 0.449 42.513 42.059 0.010 0.000 1.142 109 L HN 0.600 nan 8.230 nan 0.000 0.473 110 L N 5.052 126.296 121.223 0.035 0.000 2.130 110 L HA 0.265 4.609 4.340 0.007 0.000 0.200 110 L C 0.818 177.694 176.870 0.010 0.000 1.075 110 L CA 1.271 56.130 54.840 0.031 0.000 0.768 110 L CB -0.588 41.506 42.059 0.059 0.000 0.933 110 L HN 0.955 nan 8.230 nan 0.000 0.451 111 R N -2.317 118.187 120.500 0.007 0.000 2.739 111 R HA 0.519 4.864 4.340 0.007 0.000 0.266 111 R C -0.585 175.578 176.300 -0.229 0.000 1.044 111 R CA -0.423 55.603 56.100 -0.123 0.000 0.885 111 R CB 0.266 30.455 30.300 -0.185 0.000 1.260 111 R HN 0.013 nan 8.270 nan 0.000 0.477 112 G N 0.801 109.421 108.800 -0.300 0.000 2.410 112 G HA2 0.621 4.586 3.960 0.007 0.000 0.330 112 G HA3 0.621 4.586 3.960 0.007 0.000 0.330 112 G C -0.945 173.696 174.900 -0.432 0.000 1.142 112 G CA -0.540 44.437 45.100 -0.205 0.000 0.902 112 G HN 0.594 nan 8.290 nan 0.000 0.491 113 H N 0.365 119.502 119.070 0.111 0.000 2.856 113 H HA 0.386 4.946 4.556 0.007 0.000 0.355 113 H C -1.736 173.692 175.328 0.166 0.000 1.079 113 H CA -0.654 55.461 56.048 0.111 0.000 1.240 113 H CB 2.869 32.685 29.762 0.090 0.000 1.701 113 H HN 0.599 nan 8.280 nan 0.000 0.527 114 D N 2.646 123.205 120.400 0.265 0.000 2.616 114 D HA 0.186 4.831 4.640 0.007 0.000 0.238 114 D C -1.086 175.398 176.300 0.308 0.000 1.354 114 D CA -0.302 53.877 54.000 0.298 0.000 0.970 114 D CB 1.403 42.378 40.800 0.291 0.000 1.369 114 D HN 0.417 nan 8.370 nan 0.000 0.585 115 Q N 1.709 121.678 119.800 0.282 0.000 2.372 115 Q HA 0.708 5.052 4.340 0.007 0.000 0.273 115 Q C -1.167 175.011 176.000 0.297 0.000 1.078 115 Q CA -1.135 54.833 55.803 0.275 0.000 0.806 115 Q CB 2.474 31.334 28.738 0.203 0.000 1.332 115 Q HN 0.335 nan 8.270 nan 0.000 0.435 116 S N 0.275 116.175 115.700 0.334 0.000 2.548 116 S HA 0.885 5.360 4.470 0.007 0.000 0.286 116 S C -1.467 173.342 174.600 0.350 0.000 1.098 116 S CA -0.611 57.806 58.200 0.360 0.000 0.930 116 S CB 1.892 65.355 63.200 0.438 0.000 1.070 116 S HN 0.676 nan 8.310 nan 0.000 0.480 117 A N 1.674 124.688 122.820 0.323 0.000 2.498 117 A HA 0.793 5.117 4.320 0.007 0.000 0.298 117 A C -2.154 175.614 177.584 0.306 0.000 1.075 117 A CA -0.515 51.707 52.037 0.308 0.000 0.714 117 A CB 1.311 20.444 19.000 0.222 0.000 1.299 117 A HN 0.806 nan 8.150 nan 0.000 0.407 118 Y N 1.417 121.795 120.300 0.130 0.000 2.327 118 Y HA 0.438 4.992 4.550 0.007 0.000 0.325 118 Y C -0.332 175.580 175.900 0.020 0.000 0.999 118 Y CA -0.882 57.233 58.100 0.024 0.000 1.195 118 Y CB 0.943 39.340 38.460 -0.104 0.000 1.132 118 Y HN 0.871 nan 8.280 nan 0.000 0.455 119 D N 4.464 124.655 120.400 -0.348 0.000 2.907 119 D HA -0.175 4.469 4.640 0.007 0.000 0.226 119 D C 1.098 177.334 176.300 -0.106 0.000 1.141 119 D CA 1.740 55.559 54.000 -0.302 0.000 0.779 119 D CB -1.243 39.263 40.800 -0.489 0.000 1.095 119 D HN 1.314 nan 8.370 nan 0.000 0.430 120 G N -0.594 108.195 108.800 -0.018 0.000 2.175 120 G HA2 -0.336 3.629 3.960 0.007 0.000 0.244 120 G HA3 -0.336 3.629 3.960 0.007 0.000 0.244 120 G C 0.208 175.140 174.900 0.054 0.000 0.982 120 G CA 0.679 45.794 45.100 0.024 0.000 0.641 120 G HN 0.460 nan 8.290 nan 0.000 0.527 121 K N 0.917 121.363 120.400 0.076 0.000 2.207 121 K HA 0.495 4.819 4.320 0.007 0.000 0.255 121 K C -0.796 175.912 176.600 0.179 0.000 0.941 121 K CA -1.077 55.276 56.287 0.111 0.000 0.825 121 K CB 1.271 33.833 32.500 0.103 0.000 1.119 121 K HN 0.034 nan 8.250 nan 0.000 0.430 122 D N 1.622 122.120 120.400 0.164 0.000 2.583 122 D HA -0.118 4.526 4.640 0.007 0.000 0.232 122 D C -0.064 176.389 176.300 0.255 0.000 1.128 122 D CA 0.734 54.850 54.000 0.194 0.000 0.859 122 D CB 0.302 41.185 40.800 0.139 0.000 1.169 122 D HN 0.493 nan 8.370 nan 0.000 0.481 123 Y N 2.632 123.028 120.300 0.159 0.000 2.583 123 Y HA 0.379 4.933 4.550 0.007 0.000 0.270 123 Y C 0.257 176.216 175.900 0.097 0.000 1.113 123 Y CA 0.060 58.250 58.100 0.149 0.000 1.307 123 Y CB 0.609 39.180 38.460 0.185 0.000 1.369 123 Y HN 0.410 nan 8.280 nan 0.000 0.506 124 I N 0.804 121.522 120.570 0.246 0.000 2.722 124 I HA 0.665 4.839 4.170 0.007 0.000 0.295 124 I C -1.614 174.694 176.117 0.319 0.000 1.161 124 I CA -0.900 60.499 61.300 0.164 0.000 1.032 124 I CB 1.977 40.002 38.000 0.042 0.000 1.244 124 I HN 0.179 nan 8.210 nan 0.000 0.421 125 A N 6.243 129.268 122.820 0.341 0.000 2.475 125 A HA 0.741 5.066 4.320 0.007 0.000 0.301 125 A C -1.751 176.074 177.584 0.402 0.000 1.059 125 A CA -0.539 51.712 52.037 0.356 0.000 0.710 125 A CB 1.675 20.809 19.000 0.222 0.000 1.288 125 A HN 0.626 nan 8.150 nan 0.000 0.408 126 L N 1.540 122.930 121.223 0.277 0.000 2.375 126 L HA 0.437 4.781 4.340 0.007 0.000 0.271 126 L C -0.173 176.660 176.870 -0.061 0.000 1.107 126 L CA -0.131 54.669 54.840 -0.067 0.000 0.806 126 L CB 0.624 42.571 42.059 -0.188 0.000 1.146 126 L HN 0.735 nan 8.230 nan 0.000 0.447 127 N N 1.945 120.553 118.700 -0.154 0.000 2.458 127 N HA 0.106 4.850 4.740 0.007 0.000 0.271 127 N C 0.592 176.039 175.510 -0.105 0.000 1.210 127 N CA -0.417 52.579 53.050 -0.091 0.000 0.978 127 N CB 0.779 39.217 38.487 -0.083 0.000 1.206 127 N HN 0.691 nan 8.380 nan 0.000 0.536 128 E N 0.845 121.000 120.200 -0.074 0.000 2.136 128 E HA -0.287 4.067 4.350 0.007 0.000 0.208 128 E C 0.340 176.885 176.600 -0.092 0.000 1.035 128 E CA 2.355 58.707 56.400 -0.079 0.000 0.838 128 E CB -0.199 29.469 29.700 -0.053 0.000 0.748 128 E HN 0.734 nan 8.360 nan 0.000 0.459 129 D N -0.181 120.165 120.400 -0.090 0.000 2.363 129 D HA -0.088 4.556 4.640 0.007 0.000 0.220 129 D C 0.673 176.904 176.300 -0.115 0.000 0.994 129 D CA 0.665 54.611 54.000 -0.089 0.000 0.890 129 D CB -0.363 40.392 40.800 -0.075 0.000 0.906 129 D HN 0.415 nan 8.370 nan 0.000 0.530 130 L N -0.445 120.683 121.223 -0.157 0.000 3.678 130 L HA -0.248 4.096 4.340 0.007 0.000 0.425 130 L C 0.272 177.002 176.870 -0.233 0.000 1.240 130 L CA 0.494 55.210 54.840 -0.206 0.000 0.876 130 L CB -2.519 39.459 42.059 -0.136 0.000 1.766 130 L HN 0.122 nan 8.230 nan 0.000 0.917 131 S N -2.777 112.771 115.700 -0.254 0.000 2.651 131 S HA 0.202 4.677 4.470 0.007 0.000 0.259 131 S C 0.470 174.916 174.600 -0.257 0.000 1.073 131 S CA 0.313 58.391 58.200 -0.202 0.000 1.090 131 S CB 1.118 64.253 63.200 -0.109 0.000 1.042 131 S HN 0.635 nan 8.310 nan 0.000 0.581 132 S N 0.110 115.602 115.700 -0.346 0.000 2.595 132 S HA 0.790 5.264 4.470 0.007 0.000 0.281 132 S C -1.816 172.536 174.600 -0.415 0.000 1.117 132 S CA -0.958 57.075 58.200 -0.279 0.000 0.873 132 S CB 1.109 64.259 63.200 -0.084 0.000 1.108 132 S HN 0.361 nan 8.310 nan 0.000 0.477 133 W N 0.445 121.779 121.300 0.057 0.000 2.606 133 W HA 0.568 5.232 4.660 0.007 0.000 0.332 133 W C -0.427 176.104 176.519 0.020 0.000 1.052 133 W CA -0.607 56.776 57.345 0.063 0.000 1.223 133 W CB 1.883 31.394 29.460 0.084 0.000 1.383 133 W HN 0.549 nan 8.180 nan 0.000 0.524 134 T N 2.935 117.638 114.554 0.247 0.000 2.801 134 T HA 0.551 4.906 4.350 0.007 0.000 0.306 134 T C 0.210 174.964 174.700 0.090 0.000 1.020 134 T CA -0.460 61.718 62.100 0.129 0.000 0.948 134 T CB 0.300 69.221 68.868 0.088 0.000 0.962 134 T HN 0.515 nan 8.240 nan 0.000 0.465 135 A N 2.511 125.336 122.820 0.007 0.000 2.407 135 A HA 0.719 5.044 4.320 0.007 0.000 0.248 135 A C 1.360 178.876 177.584 -0.113 0.000 1.082 135 A CA -0.167 51.792 52.037 -0.129 0.000 0.785 135 A CB 0.211 19.090 19.000 -0.201 0.000 1.020 135 A HN 0.924 nan 8.150 nan 0.000 0.489 136 A N 1.631 124.346 122.820 -0.176 0.000 1.862 136 A HA 0.309 4.634 4.320 0.007 0.000 0.211 136 A C 0.777 178.311 177.584 -0.083 0.000 1.220 136 A CA 1.519 53.505 52.037 -0.084 0.000 0.616 136 A CB -0.410 18.574 19.000 -0.027 0.000 0.878 136 A HN 0.903 nan 8.150 nan 0.000 0.453 137 D N -2.796 117.521 120.400 -0.138 0.000 2.650 137 D HA 0.353 4.997 4.640 0.007 0.000 0.255 137 D C 0.875 177.059 176.300 -0.193 0.000 1.135 137 D CA 0.347 54.291 54.000 -0.094 0.000 1.099 137 D CB -0.007 40.814 40.800 0.034 0.000 1.273 137 D HN 0.093 nan 8.370 nan 0.000 0.628 138 T N -3.847 110.607 114.554 -0.167 0.000 3.035 138 T HA 0.074 4.428 4.350 0.007 0.000 0.268 138 T C 1.748 176.245 174.700 -0.338 0.000 1.109 138 T CA 0.763 62.734 62.100 -0.214 0.000 1.119 138 T CB -0.537 68.239 68.868 -0.153 0.000 0.900 138 T HN 0.484 nan 8.240 nan 0.000 0.503 139 A N 1.387 123.952 122.820 -0.425 0.000 1.968 139 A HA 0.564 4.888 4.320 0.007 0.000 0.217 139 A C 2.643 179.858 177.584 -0.614 0.000 1.169 139 A CA 1.099 52.770 52.037 -0.609 0.000 0.638 139 A CB -1.021 17.443 19.000 -0.893 0.000 0.812 139 A HN 0.692 nan 8.150 nan 0.000 0.446 140 A N -1.078 121.328 122.820 -0.691 0.000 2.168 140 A HA -0.043 4.281 4.320 0.007 0.000 0.215 140 A C 1.946 179.185 177.584 -0.575 0.000 1.152 140 A CA 0.964 52.440 52.037 -0.934 0.000 0.716 140 A CB -0.271 18.008 19.000 -1.202 0.000 0.794 140 A HN 0.500 nan 8.150 nan 0.000 0.465 141 Q N -0.311 119.220 119.800 -0.449 0.000 2.311 141 Q HA -0.053 4.292 4.340 0.007 0.000 0.203 141 Q C 1.849 177.630 176.000 -0.364 0.000 0.954 141 Q CA 0.787 56.391 55.803 -0.332 0.000 0.885 141 Q CB -0.153 28.438 28.738 -0.244 0.000 0.963 141 Q HN 0.693 nan 8.270 nan 0.000 0.471 142 I N 0.120 120.390 120.570 -0.500 0.000 2.233 142 I HA -0.141 4.033 4.170 0.007 0.000 0.243 142 I C 2.058 177.883 176.117 -0.488 0.000 1.093 142 I CA 1.130 62.115 61.300 -0.525 0.000 1.380 142 I CB -1.619 35.867 38.000 -0.857 0.000 1.067 142 I HN 0.069 nan 8.210 nan 0.000 0.413 143 T N 0.973 115.171 114.554 -0.593 0.000 2.720 143 T HA -0.261 4.093 4.350 0.007 0.000 0.268 143 T C 1.896 176.076 174.700 -0.867 0.000 1.037 143 T CA 1.772 63.448 62.100 -0.705 0.000 1.144 143 T CB -0.309 68.138 68.868 -0.700 0.000 0.864 143 T HN 0.395 nan 8.240 nan 0.000 0.444 144 Q N 0.784 120.197 119.800 -0.646 0.000 2.061 144 Q HA -0.172 4.172 4.340 0.007 0.000 0.204 144 Q C 2.452 178.308 176.000 -0.239 0.000 0.984 144 Q CA 1.498 57.020 55.803 -0.468 0.000 0.846 144 Q CB -0.058 28.528 28.738 -0.253 0.000 0.902 144 Q HN 0.451 nan 8.270 nan 0.000 0.421 145 R N -0.036 120.348 120.500 -0.193 0.000 2.092 145 R HA -0.061 4.283 4.340 0.007 0.000 0.231 145 R C 2.411 178.685 176.300 -0.043 0.000 1.119 145 R CA 1.268 57.317 56.100 -0.086 0.000 0.970 145 R CB -0.041 30.202 30.300 -0.095 0.000 0.864 145 R HN 0.217 nan 8.270 nan 0.000 0.440 146 K N -0.471 119.875 120.400 -0.089 0.000 2.063 146 K HA -0.172 4.152 4.320 0.007 0.000 0.208 146 K C 1.687 178.403 176.600 0.193 0.000 1.048 146 K CA 1.287 57.587 56.287 0.021 0.000 0.928 146 K CB -0.025 32.466 32.500 -0.015 0.000 0.713 146 K HN 0.222 nan 8.250 nan 0.000 0.442 147 W N 1.395 122.595 121.300 -0.166 0.000 2.523 147 W HA 0.042 4.707 4.660 0.008 0.000 0.278 147 W C 1.685 178.200 176.519 -0.007 0.000 1.236 147 W CA 0.173 57.415 57.345 -0.172 0.000 1.306 147 W CB -0.442 28.717 29.460 -0.501 0.000 1.101 147 W HN 0.150 nan 8.180 nan 0.000 0.577 148 E N -0.066 120.272 120.200 0.231 0.000 2.150 148 E HA -0.111 4.244 4.350 0.007 0.000 0.193 148 E C 2.233 178.922 176.600 0.148 0.000 0.985 148 E CA 1.277 57.814 56.400 0.230 0.000 0.814 148 E CB -0.167 29.643 29.700 0.184 0.000 0.752 148 E HN 0.121 nan 8.360 nan 0.000 0.466 149 A N 1.172 124.057 122.820 0.110 0.000 1.930 149 A HA 0.068 4.392 4.320 0.007 0.000 0.215 149 A C 2.263 179.891 177.584 0.073 0.000 1.176 149 A CA 1.225 53.307 52.037 0.076 0.000 0.632 149 A CB -0.193 18.840 19.000 0.054 0.000 0.819 149 A HN 0.246 nan 8.150 nan 0.000 0.445 150 A N -1.685 121.189 122.820 0.090 0.000 2.206 150 A HA 0.236 4.561 4.320 0.007 0.000 0.211 150 A C 1.197 178.810 177.584 0.049 0.000 1.158 150 A CA 0.566 52.636 52.037 0.056 0.000 0.761 150 A CB -0.327 18.699 19.000 0.044 0.000 0.801 150 A HN 0.449 nan 8.150 nan 0.000 0.473 151 R N -1.529 119.030 120.500 0.098 0.000 3.423 151 R HA -0.155 4.190 4.340 0.007 0.000 0.271 151 R C 0.514 176.872 176.300 0.096 0.000 1.093 151 R CA 0.465 56.629 56.100 0.106 0.000 0.730 151 R CB -2.193 28.143 30.300 0.061 0.000 1.190 151 R HN 0.370 nan 8.270 nan 0.000 0.437 152 V N -1.312 118.678 119.914 0.128 0.000 2.719 152 V HA -0.158 3.966 4.120 0.007 0.000 0.252 152 V C 2.569 178.792 176.094 0.216 0.000 1.065 152 V CA 1.875 64.204 62.300 0.050 0.000 1.086 152 V CB -0.233 31.430 31.823 -0.266 0.000 0.700 152 V HN 0.598 nan 8.190 nan 0.000 0.467 153 A N 0.699 123.754 122.820 0.391 0.000 1.940 153 A HA -0.250 4.075 4.320 0.007 0.000 0.219 153 A C 2.101 179.681 177.584 -0.007 0.000 1.176 153 A CA 2.150 54.240 52.037 0.089 0.000 0.631 153 A CB -0.399 18.540 19.000 -0.101 0.000 0.814 153 A HN 0.560 nan 8.150 nan 0.000 0.446 154 E N -0.911 119.306 120.200 0.030 0.000 2.435 154 E HA -0.043 4.311 4.350 0.007 0.000 0.195 154 E C 1.949 178.556 176.600 0.011 0.000 1.029 154 E CA 0.753 57.157 56.400 0.008 0.000 0.865 154 E CB -0.121 29.587 29.700 0.013 0.000 0.833 154 E HN 0.804 nan 8.360 nan 0.000 0.510 155 Q N 0.041 119.847 119.800 0.010 0.000 2.083 155 Q HA -0.102 4.242 4.340 0.007 0.000 0.198 155 Q C 1.583 177.583 176.000 0.001 0.000 0.969 155 Q CA 0.998 56.793 55.803 -0.012 0.000 0.838 155 Q CB 0.116 28.819 28.738 -0.059 0.000 0.900 155 Q HN 0.263 nan 8.270 nan 0.000 0.436 156 L N -0.121 121.105 121.223 0.005 0.000 2.162 156 L HA -0.019 4.326 4.340 0.007 0.000 0.205 156 L C 2.523 179.436 176.870 0.072 0.000 1.086 156 L CA 1.050 55.909 54.840 0.031 0.000 0.778 156 L CB -0.301 41.767 42.059 0.016 0.000 0.928 156 L HN 0.125 nan 8.230 nan 0.000 0.446 157 R N 0.272 120.782 120.500 0.016 0.000 2.152 157 R HA -0.156 4.188 4.340 0.007 0.000 0.232 157 R C 2.077 178.396 176.300 0.032 0.000 1.117 157 R CA 1.282 57.385 56.100 0.006 0.000 0.981 157 R CB -0.147 30.135 30.300 -0.031 0.000 0.870 157 R HN 0.342 nan 8.270 nan 0.000 0.451 158 A N -0.402 122.449 122.820 0.052 0.000 2.016 158 A HA -0.128 4.197 4.320 0.007 0.000 0.217 158 A C 1.785 179.435 177.584 0.110 0.000 1.162 158 A CA 0.775 52.849 52.037 0.062 0.000 0.662 158 A CB -0.464 18.568 19.000 0.054 0.000 0.812 158 A HN 0.610 nan 8.150 nan 0.000 0.450 159 Y N 0.124 120.432 120.300 0.012 0.000 2.262 159 Y HA 0.111 4.665 4.550 0.007 0.000 0.295 159 Y C 1.822 177.772 175.900 0.083 0.000 1.121 159 Y CA 1.239 59.365 58.100 0.044 0.000 1.144 159 Y CB -0.184 38.278 38.460 0.003 0.000 1.043 159 Y HN 0.154 nan 8.280 nan 0.000 0.528 160 L N 0.262 121.533 121.223 0.080 0.000 2.027 160 L HA -0.172 4.173 4.340 0.007 0.000 0.206 160 L C 2.020 178.870 176.870 -0.032 0.000 1.074 160 L CA 1.842 56.692 54.840 0.016 0.000 0.745 160 L CB -0.556 41.570 42.059 0.112 0.000 0.898 160 L HN 0.231 nan 8.230 nan 0.000 0.433 161 E N -0.282 119.911 120.200 -0.012 0.000 2.482 161 E HA -0.015 4.339 4.350 0.007 0.000 0.196 161 E C 1.429 178.011 176.600 -0.030 0.000 1.047 161 E CA 0.489 56.877 56.400 -0.020 0.000 0.869 161 E CB 0.179 29.871 29.700 -0.014 0.000 0.836 161 E HN 0.578 nan 8.360 nan 0.000 0.520 162 G N 0.620 109.394 108.800 -0.044 0.000 2.542 162 G HA2 0.076 4.041 3.960 0.007 0.000 0.208 162 G HA3 0.076 4.041 3.960 0.007 0.000 0.208 162 G C 1.113 175.982 174.900 -0.051 0.000 1.976 162 G CA -0.418 44.662 45.100 -0.033 0.000 0.722 162 G HN -0.010 nan 8.290 nan 0.000 0.798 163 L N 0.348 121.558 121.223 -0.021 0.000 2.013 163 L HA -0.197 4.147 4.340 0.007 0.000 0.212 163 L C 3.014 179.899 176.870 0.025 0.000 1.073 163 L CA 1.503 56.398 54.840 0.092 0.000 0.753 163 L CB -0.442 41.767 42.059 0.251 0.000 0.890 163 L HN 0.494 nan 8.230 nan 0.000 0.432 164 c N -0.537 117.822 118.600 -0.401 0.000 2.393 164 c HA -0.183 4.392 4.570 0.007 0.000 0.276 164 c C 2.799 176.880 174.090 -0.014 0.000 1.215 164 c CA 1.228 57.384 56.329 -0.288 0.000 1.743 164 c CB -0.546 41.693 42.510 -0.452 0.000 2.044 164 c HN 0.387 nan 8.230 nan 0.000 0.464 165 V N 0.497 120.382 119.914 -0.048 0.000 2.295 165 V HA -0.222 3.902 4.120 0.007 0.000 0.246 165 V C 2.489 178.551 176.094 -0.054 0.000 1.049 165 V CA 2.428 64.714 62.300 -0.023 0.000 1.024 165 V CB -0.932 30.871 31.823 -0.033 0.000 0.648 165 V HN 0.646 nan 8.190 nan 0.000 0.447 166 E N -1.177 118.969 120.200 -0.091 0.000 2.085 166 E HA -0.259 4.095 4.350 0.007 0.000 0.194 166 E C 2.071 178.474 176.600 -0.329 0.000 0.994 166 E CA 1.938 58.210 56.400 -0.214 0.000 0.801 166 E CB -0.145 29.398 29.700 -0.262 0.000 0.743 166 E HN 0.736 nan 8.360 nan 0.000 0.453 167 W N 0.206 121.378 121.300 -0.214 0.000 2.443 167 W HA -0.044 4.620 4.660 0.006 0.000 0.296 167 W C 2.193 178.337 176.519 -0.624 0.000 1.202 167 W CA 0.112 57.194 57.345 -0.438 0.000 1.312 167 W CB -0.386 28.882 29.460 -0.319 0.000 1.120 167 W HN 0.175 nan 8.180 nan 0.000 0.536 168 L N 1.270 122.478 121.223 -0.026 0.000 2.043 168 L HA -0.188 4.156 4.340 0.007 0.000 0.212 168 L C 2.214 179.043 176.870 -0.069 0.000 1.075 168 L CA 1.962 56.833 54.840 0.052 0.000 0.752 168 L CB -0.715 41.424 42.059 0.133 0.000 0.891 168 L HN -0.060 nan 8.230 nan 0.000 0.432 169 R N -1.057 119.375 120.500 -0.112 0.000 2.120 169 R HA -0.132 4.212 4.340 0.007 0.000 0.234 169 R C 2.470 178.660 176.300 -0.184 0.000 1.123 169 R CA 1.372 57.390 56.100 -0.137 0.000 0.975 169 R CB -0.347 29.877 30.300 -0.126 0.000 0.866 169 R HN 0.405 nan 8.270 nan 0.000 0.446 170 R N -0.140 120.208 120.500 -0.254 0.000 2.062 170 R HA -0.131 4.213 4.340 0.007 0.000 0.229 170 R C 1.681 177.900 176.300 -0.135 0.000 1.128 170 R CA 1.371 57.324 56.100 -0.244 0.000 0.960 170 R CB -0.134 29.945 30.300 -0.370 0.000 0.855 170 R HN 0.168 nan 8.270 nan 0.000 0.432 171 Y N 1.045 121.278 120.300 -0.112 0.000 2.165 171 Y HA -0.183 4.370 4.550 0.006 0.000 0.286 171 Y C 2.141 177.659 175.900 -0.637 0.000 1.155 171 Y CA 0.916 58.806 58.100 -0.349 0.000 1.164 171 Y CB -0.684 37.564 38.460 -0.354 0.000 0.978 171 Y HN 0.063 nan 8.280 nan 0.000 0.513 172 L N -0.357 120.683 121.223 -0.305 0.000 2.362 172 L HA -0.163 4.182 4.340 0.007 0.000 0.219 172 L C 2.279 178.968 176.870 -0.302 0.000 1.134 172 L CA 1.292 55.900 54.840 -0.385 0.000 0.807 172 L CB -0.245 41.605 42.059 -0.349 0.000 0.927 172 L HN 0.145 nan 8.230 nan 0.000 0.447 173 E N 0.307 120.376 120.200 -0.219 0.000 2.075 173 E HA -0.103 4.251 4.350 0.007 0.000 0.190 173 E C 1.857 178.381 176.600 -0.127 0.000 0.969 173 E CA 0.848 57.158 56.400 -0.150 0.000 0.815 173 E CB 0.084 29.714 29.700 -0.116 0.000 0.776 173 E HN 0.261 nan 8.360 nan 0.000 0.457 174 N N -0.041 118.593 118.700 -0.110 0.000 2.244 174 N HA -0.030 4.714 4.740 0.007 0.000 0.183 174 N C 0.980 176.457 175.510 -0.055 0.000 1.016 174 N CA 1.415 54.450 53.050 -0.024 0.000 0.866 174 N CB -0.163 38.385 38.487 0.101 0.000 0.980 174 N HN 0.228 nan 8.380 nan 0.000 0.430 175 G N 0.593 109.212 108.800 -0.302 0.000 4.331 175 G HA2 0.083 4.047 3.960 0.007 0.000 0.299 175 G HA3 0.083 4.047 3.960 0.007 0.000 0.299 175 G C 1.005 175.703 174.900 -0.338 0.000 1.158 175 G CA -0.378 44.483 45.100 -0.398 0.000 0.916 175 G HN 0.301 nan 8.290 nan 0.000 0.553 176 K N 0.018 120.293 120.400 -0.209 0.000 2.097 176 K HA -0.019 4.305 4.320 0.007 0.000 0.206 176 K C 0.922 177.480 176.600 -0.071 0.000 1.049 176 K CA 0.916 57.111 56.287 -0.153 0.000 0.933 176 K CB 0.117 32.551 32.500 -0.110 0.000 0.717 176 K HN 0.241 nan 8.250 nan 0.000 0.442 177 E N 0.645 120.822 120.200 -0.037 0.000 2.351 177 E HA 0.018 4.373 4.350 0.007 0.000 0.236 177 E C 0.061 176.678 176.600 0.027 0.000 1.341 177 E CA 0.022 56.427 56.400 0.008 0.000 1.579 177 E CB 0.534 30.245 29.700 0.018 0.000 1.393 177 E HN 0.379 nan 8.360 nan 0.000 0.438 178 T N -1.820 112.742 114.554 0.014 0.000 3.266 178 T HA 0.126 4.481 4.350 0.007 0.000 0.264 178 T C 0.857 175.588 174.700 0.052 0.000 0.839 178 T CA -0.093 62.032 62.100 0.042 0.000 0.828 178 T CB -0.016 68.898 68.868 0.076 0.000 1.255 178 T HN 0.147 nan 8.240 nan 0.000 0.652 179 L N 0.508 121.729 121.223 -0.004 0.000 2.470 179 L HA 0.415 4.759 4.340 0.007 0.000 0.219 179 L C 2.375 179.327 176.870 0.136 0.000 1.071 179 L CA 0.547 55.420 54.840 0.055 0.000 0.850 179 L CB 0.054 41.994 42.059 -0.199 0.000 1.040 179 L HN 0.155 nan 8.230 nan 0.000 0.475 180 Q N -0.154 119.679 119.800 0.056 0.000 2.392 180 Q HA 0.165 4.509 4.340 0.007 0.000 0.219 180 Q C 0.156 176.249 176.000 0.154 0.000 0.895 180 Q CA 0.066 55.950 55.803 0.135 0.000 0.929 180 Q CB 0.768 29.514 28.738 0.013 0.000 1.077 180 Q HN 0.326 nan 8.270 nan 0.000 0.532 181 R N 1.209 121.784 120.500 0.125 0.000 2.204 181 R HA 0.485 4.829 4.340 0.007 0.000 0.341 181 R C -0.662 175.745 176.300 0.179 0.000 1.035 181 R CA -0.300 55.874 56.100 0.124 0.000 0.887 181 R CB 1.073 31.427 30.300 0.090 0.000 1.114 181 R HN 0.005 nan 8.270 nan 0.000 0.473 182 A N 3.203 126.133 122.820 0.184 0.000 2.425 182 A HA 0.100 4.425 4.320 0.007 0.000 0.249 182 A C -0.195 177.553 177.584 0.272 0.000 1.084 182 A CA -0.464 51.723 52.037 0.250 0.000 0.781 182 A CB 0.339 19.433 19.000 0.156 0.000 1.019 182 A HN 0.589 nan 8.150 nan 0.000 0.490 183 D N 3.392 124.014 120.400 0.369 0.000 2.316 183 D HA 0.360 5.005 4.640 0.007 0.000 0.245 183 D C -2.552 173.967 176.300 0.365 0.000 1.171 183 D CA -0.824 53.369 54.000 0.321 0.000 0.856 183 D CB 0.960 41.947 40.800 0.312 0.000 1.090 183 D HN 0.213 nan 8.370 nan 0.000 0.476 184 P HA 0.197 nan 4.420 nan 0.000 0.279 184 P C -2.466 174.942 177.300 0.179 0.000 1.239 184 P CA -1.435 61.807 63.100 0.237 0.000 0.789 184 P CB 0.104 31.902 31.700 0.164 0.000 0.933 185 P HA 0.105 nan 4.420 nan 0.000 0.271 185 P C -0.733 176.660 177.300 0.155 0.000 1.218 185 P CA 0.066 63.252 63.100 0.145 0.000 0.780 185 P CB 0.662 32.283 31.700 -0.131 0.000 0.901 186 K N 1.474 122.004 120.400 0.217 0.000 2.253 186 K HA 0.406 4.731 4.320 0.007 0.000 0.277 186 K C 0.316 177.058 176.600 0.238 0.000 1.053 186 K CA -0.418 55.983 56.287 0.191 0.000 0.892 186 K CB 0.725 33.330 32.500 0.176 0.000 1.102 186 K HN 0.472 nan 8.250 nan 0.000 0.469 187 T N 0.309 114.983 114.554 0.200 0.000 2.856 187 T HA 0.459 4.813 4.350 0.007 0.000 0.283 187 T C -0.445 174.419 174.700 0.273 0.000 1.008 187 T CA -0.904 61.317 62.100 0.203 0.000 0.997 187 T CB 1.258 70.181 68.868 0.092 0.000 0.992 187 T HN 0.758 nan 8.240 nan 0.000 0.454 188 H N -0.450 118.754 119.070 0.225 0.000 2.966 188 H HA 0.688 5.248 4.556 0.007 0.000 0.330 188 H C -2.018 173.506 175.328 0.327 0.000 1.292 188 H CA -1.210 54.970 56.048 0.220 0.000 1.127 188 H CB 1.365 31.225 29.762 0.164 0.000 1.863 188 H HN 0.531 nan 8.280 nan 0.000 0.543 189 V N 2.117 122.273 119.914 0.404 0.000 2.409 189 V HA 0.261 4.385 4.120 0.007 0.000 0.290 189 V C 0.505 176.934 176.094 0.559 0.000 1.017 189 V CA -0.454 62.121 62.300 0.459 0.000 0.841 189 V CB 1.037 33.182 31.823 0.536 0.000 1.003 189 V HN 1.001 nan 8.190 nan 0.000 0.426 190 T N 0.638 115.489 114.554 0.495 0.000 2.899 190 T HA 0.455 4.809 4.350 0.007 0.000 0.284 190 T C -0.396 174.464 174.700 0.265 0.000 1.004 190 T CA -0.480 61.883 62.100 0.438 0.000 1.043 190 T CB 1.536 70.685 68.868 0.468 0.000 1.013 190 T HN 0.681 nan 8.240 nan 0.000 0.518 191 H N 1.083 120.184 119.070 0.052 0.000 2.658 191 H HA 0.357 4.917 4.556 0.007 0.000 0.337 191 H C -1.434 173.700 175.328 -0.324 0.000 1.009 191 H CA -0.517 55.390 56.048 -0.235 0.000 1.231 191 H CB 0.890 30.387 29.762 -0.443 0.000 1.508 191 H HN 0.849 nan 8.280 nan 0.000 0.517 192 H N 5.113 123.941 119.070 -0.404 0.000 3.108 192 H HA 0.272 4.833 4.556 0.007 0.000 0.329 192 H C -2.526 172.594 175.328 -0.348 0.000 0.978 192 H CA -1.492 54.418 56.048 -0.229 0.000 1.413 192 H CB 1.796 31.465 29.762 -0.155 0.000 1.670 192 H HN 0.480 nan 8.280 nan 0.000 0.512 193 P HA -0.007 nan 4.420 nan 0.000 0.280 193 P C 1.049 178.297 177.300 -0.086 0.000 1.244 193 P CA -0.517 62.497 63.100 -0.143 0.000 0.784 193 P CB 1.505 33.194 31.700 -0.018 0.000 0.913 194 V N 0.661 120.503 119.914 -0.121 0.000 2.788 194 V HA 0.026 4.151 4.120 0.007 0.000 0.251 194 V C 0.788 176.868 176.094 -0.023 0.000 1.068 194 V CA 2.015 64.270 62.300 -0.074 0.000 1.090 194 V CB -0.920 30.843 31.823 -0.101 0.000 0.710 194 V HN 0.704 nan 8.190 nan 0.000 0.467 195 S N -1.126 114.560 115.700 -0.023 0.000 4.689 195 S HA 0.229 4.703 4.470 0.007 0.000 0.207 195 S C 0.247 174.874 174.600 0.046 0.000 1.214 195 S CA 0.265 58.495 58.200 0.049 0.000 1.023 195 S CB 0.410 63.706 63.200 0.160 0.000 2.039 195 S HN 0.283 nan 8.310 nan 0.000 0.588 196 D N 0.398 120.867 120.400 0.115 0.000 2.480 196 D HA 0.155 4.800 4.640 0.007 0.000 0.243 196 D C 1.159 177.524 176.300 0.107 0.000 1.120 196 D CA 0.658 54.709 54.000 0.085 0.000 0.835 196 D CB 0.165 41.011 40.800 0.077 0.000 1.204 196 D HN 0.729 nan 8.370 nan 0.000 0.513 197 H N 0.394 119.451 119.070 -0.022 0.000 2.582 197 H HA 0.325 4.886 4.556 0.007 0.000 0.269 197 H C 0.014 175.317 175.328 -0.040 0.000 0.962 197 H CA 0.341 56.376 56.048 -0.022 0.000 1.230 197 H CB 0.858 30.609 29.762 -0.018 0.000 1.445 197 H HN 0.007 nan 8.280 nan 0.000 0.528 198 E N 0.129 119.981 120.200 -0.581 0.000 2.331 198 E HA 0.713 5.067 4.350 0.007 0.000 0.275 198 E C -1.369 175.018 176.600 -0.355 0.000 0.895 198 E CA -0.873 55.218 56.400 -0.515 0.000 0.753 198 E CB 2.835 32.112 29.700 -0.705 0.000 1.216 198 E HN 0.404 nan 8.360 nan 0.000 0.434 199 A N 1.241 123.850 122.820 -0.352 0.000 2.479 199 A HA 0.747 5.072 4.320 0.007 0.000 0.296 199 A C -0.894 176.400 177.584 -0.485 0.000 1.121 199 A CA -0.701 51.085 52.037 -0.418 0.000 0.743 199 A CB 1.908 20.611 19.000 -0.494 0.000 1.323 199 A HN 0.428 nan 8.150 nan 0.000 0.415 200 T N 2.227 116.473 114.554 -0.514 0.000 2.821 200 T HA 0.472 4.827 4.350 0.007 0.000 0.307 200 T C -0.277 174.123 174.700 -0.499 0.000 1.034 200 T CA -0.050 61.783 62.100 -0.444 0.000 0.953 200 T CB -0.181 68.509 68.868 -0.298 0.000 0.968 200 T HN 0.418 nan 8.240 nan 0.000 0.462 201 L N 3.609 124.490 121.223 -0.570 0.000 2.331 201 L HA 0.550 4.894 4.340 0.007 0.000 0.278 201 L C 0.658 177.341 176.870 -0.312 0.000 1.106 201 L CA -0.511 54.039 54.840 -0.483 0.000 0.824 201 L CB 0.760 42.406 42.059 -0.689 0.000 1.142 201 L HN 0.430 nan 8.230 nan 0.000 0.443 202 R N 2.767 123.291 120.500 0.040 0.000 2.483 202 R HA 0.362 4.707 4.340 0.007 0.000 0.303 202 R C -1.414 175.119 176.300 0.389 0.000 0.987 202 R CA -0.492 55.713 56.100 0.174 0.000 0.881 202 R CB 1.597 31.878 30.300 -0.032 0.000 1.177 202 R HN 0.705 nan 8.270 nan 0.000 0.451 203 c N 5.884 124.797 118.600 0.523 0.000 2.347 203 c HA 0.538 5.113 4.570 0.007 0.000 0.353 203 c C -0.768 173.340 174.090 0.029 0.000 1.273 203 c CA -0.429 56.037 56.329 0.228 0.000 1.861 203 c CB -0.386 42.067 42.510 -0.094 0.000 2.420 203 c HN 0.882 nan 8.230 nan 0.000 0.542 204 W N 3.459 124.705 121.300 -0.090 0.000 2.639 204 W HA 0.648 5.313 4.660 0.008 0.000 0.347 204 W C -0.199 176.347 176.519 0.046 0.000 1.067 204 W CA -0.377 56.943 57.345 -0.041 0.000 1.218 204 W CB 1.586 30.833 29.460 -0.354 0.000 1.393 204 W HN 0.864 nan 8.180 nan 0.000 0.557 205 A N 3.403 126.505 122.820 0.470 0.000 2.402 205 A HA 0.850 5.174 4.320 0.007 0.000 0.291 205 A C -1.699 176.272 177.584 0.644 0.000 1.051 205 A CA -0.543 51.750 52.037 0.426 0.000 0.716 205 A CB 0.549 19.666 19.000 0.194 0.000 1.223 205 A HN 0.619 nan 8.150 nan 0.000 0.425 206 L N 1.072 122.608 121.223 0.521 0.000 2.409 206 L HA 0.790 5.134 4.340 0.007 0.000 0.262 206 L C 0.958 177.978 176.870 0.251 0.000 0.992 206 L CA -0.295 54.751 54.840 0.344 0.000 0.817 206 L CB 2.203 44.422 42.059 0.266 0.000 1.350 206 L HN 1.423 nan 8.230 nan 0.000 0.411 207 G N 1.742 110.574 108.800 0.053 0.000 2.298 207 G HA2 -0.267 3.698 3.960 0.007 0.000 0.287 207 G HA3 -0.267 3.698 3.960 0.007 0.000 0.287 207 G C -0.535 174.451 174.900 0.142 0.000 1.075 207 G CA 0.528 45.659 45.100 0.052 0.000 0.960 207 G HN 0.608 nan 8.290 nan 0.000 0.502 208 F N -1.634 118.390 119.950 0.123 0.000 2.538 208 F HA 0.871 5.402 4.527 0.007 0.000 0.325 208 F C -0.446 175.555 175.800 0.334 0.000 1.066 208 F CA -2.617 55.432 58.000 0.082 0.000 0.946 208 F CB 1.568 40.363 39.000 -0.343 0.000 1.199 208 F HN 0.146 nan 8.300 nan 0.000 0.473 209 Y N 3.410 124.024 120.300 0.524 0.000 2.441 209 Y HA 0.550 5.105 4.550 0.008 0.000 0.334 209 Y C -2.829 173.391 175.900 0.535 0.000 1.061 209 Y CA -2.241 56.160 58.100 0.502 0.000 1.032 209 Y CB 2.599 41.260 38.460 0.336 0.000 1.266 209 Y HN 0.513 nan 8.280 nan 0.000 0.441 210 P HA 0.241 nan 4.420 nan 0.000 0.312 210 P C -0.115 177.230 177.300 0.074 0.000 1.308 210 P CA 0.204 62.980 63.100 -0.540 0.000 0.743 210 P CB 0.837 32.163 31.700 -0.623 0.000 1.364 211 A N -1.378 121.267 122.820 -0.291 0.000 2.067 211 A HA -0.089 4.236 4.320 0.007 0.000 0.219 211 A C 1.123 178.686 177.584 -0.035 0.000 1.158 211 A CA 0.987 52.755 52.037 -0.448 0.000 0.661 211 A CB -1.137 17.113 19.000 -1.249 0.000 0.801 211 A HN 0.556 nan 8.150 nan 0.000 0.452 212 E N -0.115 120.054 120.200 -0.052 0.000 2.417 212 E HA 0.447 4.802 4.350 0.007 0.000 0.261 212 E C -0.650 175.978 176.600 0.046 0.000 1.000 212 E CA 0.443 56.819 56.400 -0.041 0.000 0.919 212 E CB 0.024 29.665 29.700 -0.099 0.000 0.955 212 E HN 0.391 nan 8.360 nan 0.000 0.455 213 I N 2.916 123.470 120.570 -0.028 0.000 2.800 213 I HA 0.230 4.404 4.170 0.007 0.000 0.294 213 I C -1.432 174.618 176.117 -0.112 0.000 1.538 213 I CA -0.221 61.019 61.300 -0.099 0.000 1.010 213 I CB 2.158 39.912 38.000 -0.410 0.000 1.381 213 I HN 0.423 nan 8.210 nan 0.000 0.462 214 T N 7.187 121.673 114.554 -0.113 0.000 2.809 214 T HA 0.573 4.927 4.350 0.007 0.000 0.284 214 T C -0.797 173.837 174.700 -0.110 0.000 0.992 214 T CA -0.360 61.683 62.100 -0.095 0.000 0.957 214 T CB 0.988 69.815 68.868 -0.069 0.000 0.942 214 T HN 0.265 nan 8.240 nan 0.000 0.439 215 L N 4.408 125.564 121.223 -0.112 0.000 2.319 215 L HA 0.593 4.937 4.340 0.007 0.000 0.281 215 L C 0.303 177.106 176.870 -0.111 0.000 1.005 215 L CA -0.737 54.021 54.840 -0.136 0.000 0.828 215 L CB 1.468 43.443 42.059 -0.140 0.000 1.227 215 L HN 0.714 nan 8.230 nan 0.000 0.415 216 T N -2.026 112.451 114.554 -0.129 0.000 2.876 216 T HA 0.537 4.892 4.350 0.007 0.000 0.289 216 T C -1.092 173.545 174.700 -0.104 0.000 1.014 216 T CA -0.693 61.373 62.100 -0.057 0.000 0.986 216 T CB 1.375 70.224 68.868 -0.032 0.000 1.021 216 T HN 0.316 nan 8.240 nan 0.000 0.458 217 W N 1.300 122.657 121.300 0.094 0.000 2.469 217 W HA 0.537 5.202 4.660 0.008 0.000 0.320 217 W C 0.169 176.767 176.519 0.133 0.000 1.086 217 W CA -0.618 56.817 57.345 0.150 0.000 1.211 217 W CB 1.668 31.216 29.460 0.146 0.000 1.298 217 W HN 0.575 nan 8.180 nan 0.000 0.525 218 Q N 2.789 122.853 119.800 0.439 0.000 2.330 218 Q HA 0.325 4.670 4.340 0.007 0.000 0.269 218 Q C -0.408 175.688 176.000 0.161 0.000 1.022 218 Q CA -1.138 54.797 55.803 0.220 0.000 0.796 218 Q CB 2.474 31.264 28.738 0.086 0.000 1.271 218 Q HN 0.348 nan 8.270 nan 0.000 0.450 219 R N 3.327 123.826 120.500 -0.003 0.000 2.296 219 R HA 0.039 4.383 4.340 0.007 0.000 0.327 219 R C -0.741 175.457 176.300 -0.171 0.000 1.137 219 R CA 0.337 56.258 56.100 -0.298 0.000 1.020 219 R CB 0.017 30.131 30.300 -0.311 0.000 1.110 219 R HN 0.731 nan 8.270 nan 0.000 0.499 220 D N 2.989 123.307 120.400 -0.136 0.000 3.076 220 D HA -0.205 4.439 4.640 0.007 0.000 0.218 220 D C 0.690 176.979 176.300 -0.019 0.000 1.156 220 D CA 1.325 55.289 54.000 -0.059 0.000 0.921 220 D CB -0.921 39.837 40.800 -0.069 0.000 1.113 220 D HN 0.945 nan 8.370 nan 0.000 0.418 221 G N 0.756 109.553 108.800 -0.005 0.000 2.339 221 G HA2 -0.294 3.670 3.960 0.007 0.000 0.209 221 G HA3 -0.294 3.670 3.960 0.007 0.000 0.209 221 G C 0.055 174.930 174.900 -0.040 0.000 1.015 221 G CA 0.249 45.337 45.100 -0.020 0.000 0.635 221 G HN 0.444 nan 8.290 nan 0.000 0.499 222 E N 1.992 122.174 120.200 -0.029 0.000 2.220 222 E HA 0.297 4.652 4.350 0.007 0.000 0.272 222 E C -0.529 176.071 176.600 -0.001 0.000 1.099 222 E CA -0.498 55.889 56.400 -0.022 0.000 0.907 222 E CB 0.125 29.812 29.700 -0.021 0.000 1.022 222 E HN 0.224 nan 8.360 nan 0.000 0.428 223 D N 3.864 124.261 120.400 -0.005 0.000 2.583 223 D HA -0.087 4.557 4.640 0.007 0.000 0.232 223 D C 0.190 176.527 176.300 0.062 0.000 1.128 223 D CA 0.580 54.594 54.000 0.023 0.000 0.859 223 D CB 0.836 41.634 40.800 -0.003 0.000 1.169 223 D HN 0.483 nan 8.370 nan 0.000 0.481 224 Q N 2.040 121.914 119.800 0.124 0.000 2.294 224 Q HA 0.020 4.365 4.340 0.007 0.000 0.256 224 Q C 1.189 177.252 176.000 0.105 0.000 0.907 224 Q CA -0.002 55.883 55.803 0.137 0.000 0.954 224 Q CB -0.175 28.698 28.738 0.225 0.000 1.102 224 Q HN 0.468 nan 8.270 nan 0.000 0.429 225 T N -0.190 114.405 114.554 0.068 0.000 2.751 225 T HA -0.267 4.087 4.350 0.007 0.000 0.268 225 T C 1.646 176.368 174.700 0.037 0.000 1.045 225 T CA 1.764 63.891 62.100 0.045 0.000 1.142 225 T CB 0.198 69.079 68.868 0.022 0.000 0.851 225 T HN 0.269 nan 8.240 nan 0.000 0.474 226 Q N 1.400 121.221 119.800 0.036 0.000 1.937 226 Q HA -0.034 4.310 4.340 0.007 0.000 0.198 226 Q C 0.658 176.672 176.000 0.023 0.000 0.977 226 Q CA 1.345 57.163 55.803 0.024 0.000 0.836 226 Q CB -0.279 28.471 28.738 0.021 0.000 0.899 226 Q HN 0.318 nan 8.270 nan 0.000 0.437 227 D N 0.544 120.960 120.400 0.027 0.000 3.008 227 D HA 0.120 4.765 4.640 0.007 0.000 0.242 227 D C -0.935 175.365 176.300 0.000 0.000 1.222 227 D CA 0.237 54.241 54.000 0.006 0.000 0.883 227 D CB -0.127 40.671 40.800 -0.004 0.000 1.110 227 D HN 0.042 nan 8.370 nan 0.000 0.455 228 T N 0.353 114.924 114.554 0.029 0.000 2.791 228 T HA 0.189 4.543 4.350 0.007 0.000 0.288 228 T C 0.030 174.753 174.700 0.038 0.000 0.999 228 T CA -0.683 61.452 62.100 0.059 0.000 0.952 228 T CB 1.763 70.716 68.868 0.141 0.000 0.938 228 T HN 0.050 nan 8.240 nan 0.000 0.444 229 E N 3.179 123.409 120.200 0.051 0.000 2.129 229 E HA 0.373 4.727 4.350 0.007 0.000 0.283 229 E C -1.132 175.430 176.600 -0.064 0.000 1.080 229 E CA -0.519 55.907 56.400 0.042 0.000 0.867 229 E CB 0.374 30.173 29.700 0.166 0.000 1.056 229 E HN 0.325 nan 8.360 nan 0.000 0.404 230 L N 6.482 127.583 121.223 -0.203 0.000 2.372 230 L HA 0.318 4.663 4.340 0.007 0.000 0.274 230 L C -0.998 175.597 176.870 -0.459 0.000 0.988 230 L CA -0.845 53.803 54.840 -0.319 0.000 0.833 230 L CB 1.625 43.593 42.059 -0.152 0.000 1.236 230 L HN 0.376 nan 8.230 nan 0.000 0.410 231 V N 1.154 120.604 119.914 -0.773 0.000 2.716 231 V HA 0.542 4.666 4.120 0.007 0.000 0.304 231 V C 0.285 176.154 176.094 -0.375 0.000 1.053 231 V CA -0.860 61.050 62.300 -0.650 0.000 0.984 231 V CB 1.448 32.683 31.823 -0.980 0.000 1.021 231 V HN 0.836 nan 8.190 nan 0.000 0.467 232 E N 1.676 121.741 120.200 -0.224 0.000 2.414 232 E HA 0.122 4.476 4.350 0.007 0.000 0.263 232 E C -0.085 176.477 176.600 -0.063 0.000 1.000 232 E CA -0.136 56.194 56.400 -0.117 0.000 0.914 232 E CB 0.537 30.195 29.700 -0.070 0.000 0.948 232 E HN 0.892 nan 8.360 nan 0.000 0.444 233 T N 5.605 120.152 114.554 -0.011 0.000 2.831 233 T HA 0.013 4.368 4.350 0.007 0.000 0.291 233 T C 0.033 174.835 174.700 0.171 0.000 0.981 233 T CA 0.330 62.487 62.100 0.094 0.000 1.174 233 T CB -0.101 68.807 68.868 0.068 0.000 0.929 233 T HN 0.394 nan 8.240 nan 0.000 0.532 234 R N 3.540 124.184 120.500 0.240 0.000 2.670 234 R HA 0.560 4.904 4.340 0.007 0.000 0.289 234 R C -3.190 173.241 176.300 0.217 0.000 0.965 234 R CA -2.603 53.631 56.100 0.224 0.000 0.899 234 R CB 1.199 31.574 30.300 0.125 0.000 1.173 234 R HN 0.239 nan 8.270 nan 0.000 0.456 235 P HA 0.015 nan 4.420 nan 0.000 0.271 235 P C 0.043 177.181 177.300 -0.269 0.000 1.216 235 P CA 0.070 62.901 63.100 -0.447 0.000 0.771 235 P CB 1.395 32.897 31.700 -0.330 0.000 0.864 236 A N 3.372 125.984 122.820 -0.346 0.000 1.929 236 A HA 0.229 4.553 4.320 0.007 0.000 0.216 236 A C 1.716 179.212 177.584 -0.146 0.000 1.176 236 A CA 1.812 53.742 52.037 -0.179 0.000 0.628 236 A CB -1.197 17.701 19.000 -0.170 0.000 0.816 236 A HN 0.677 nan 8.150 nan 0.000 0.444 237 G N -0.539 108.145 108.800 -0.194 0.000 2.284 237 G HA2 -0.177 3.788 3.960 0.007 0.000 0.201 237 G HA3 -0.177 3.788 3.960 0.007 0.000 0.201 237 G C -0.061 174.764 174.900 -0.124 0.000 0.998 237 G CA 0.532 45.550 45.100 -0.136 0.000 0.651 237 G HN 0.857 nan 8.290 nan 0.000 0.489 238 D N -0.379 119.941 120.400 -0.132 0.000 3.010 238 D HA 0.443 5.087 4.640 0.007 0.000 0.347 238 D C 0.938 177.167 176.300 -0.119 0.000 1.340 238 D CA -0.389 53.548 54.000 -0.104 0.000 0.858 238 D CB 0.129 40.886 40.800 -0.072 0.000 1.111 238 D HN 0.437 nan 8.370 nan 0.000 0.482 239 R N -0.600 119.806 120.500 -0.156 0.000 3.954 239 R HA -0.176 4.168 4.340 0.007 0.000 0.422 239 R C -0.740 175.483 176.300 -0.129 0.000 1.091 239 R CA 1.510 57.520 56.100 -0.149 0.000 1.168 239 R CB -2.210 28.006 30.300 -0.139 0.000 1.752 239 R HN 0.550 nan 8.270 nan 0.000 0.547 240 T N -2.502 111.936 114.554 -0.193 0.000 2.949 240 T HA 0.774 5.128 4.350 0.007 0.000 0.287 240 T C -0.062 174.375 174.700 -0.439 0.000 1.034 240 T CA -0.746 61.276 62.100 -0.131 0.000 1.018 240 T CB 1.709 70.524 68.868 -0.088 0.000 1.135 240 T HN 0.118 nan 8.240 nan 0.000 0.532 241 F N 0.432 120.120 119.950 -0.438 0.000 2.611 241 F HA 0.603 5.134 4.527 0.007 0.000 0.324 241 F C 0.065 175.266 175.800 -0.998 0.000 1.061 241 F CA -0.838 56.791 58.000 -0.619 0.000 0.954 241 F CB 2.380 41.071 39.000 -0.514 0.000 1.301 241 F HN 0.780 nan 8.300 nan 0.000 0.482 242 Q N 1.259 120.939 119.800 -0.199 0.000 2.421 242 Q HA 0.698 5.042 4.340 0.007 0.000 0.280 242 Q C -1.820 174.397 176.000 0.361 0.000 1.085 242 Q CA -1.226 54.654 55.803 0.128 0.000 0.807 242 Q CB 3.609 32.493 28.738 0.244 0.000 1.405 242 Q HN 0.645 nan 8.270 nan 0.000 0.419 243 K N 1.427 122.107 120.400 0.466 0.000 2.568 243 K HA 0.508 4.833 4.320 0.007 0.000 0.273 243 K C -1.922 174.724 176.600 0.078 0.000 0.951 243 K CA -0.607 55.797 56.287 0.196 0.000 0.854 243 K CB 2.053 34.664 32.500 0.185 0.000 1.424 243 K HN 0.841 nan 8.250 nan 0.000 0.427 244 W N 0.943 122.068 121.300 -0.291 0.000 3.031 244 W HA 0.818 5.482 4.660 0.007 0.000 0.337 244 W C -1.927 174.417 176.519 -0.291 0.000 1.187 244 W CA -1.050 55.969 57.345 -0.543 0.000 1.166 244 W CB 1.317 29.910 29.460 -1.444 0.000 1.437 244 W HN 0.665 nan 8.180 nan 0.000 0.551 245 A N 1.557 124.515 122.820 0.231 0.000 2.374 245 A HA 0.858 5.183 4.320 0.007 0.000 0.305 245 A C -1.347 176.631 177.584 0.656 0.000 1.053 245 A CA -0.576 51.668 52.037 0.344 0.000 0.726 245 A CB 1.304 20.450 19.000 0.242 0.000 1.229 245 A HN 1.245 nan 8.150 nan 0.000 0.431 246 A N 0.993 124.099 122.820 0.478 0.000 2.374 246 A HA 0.823 5.147 4.320 0.007 0.000 0.317 246 A C -1.074 176.403 177.584 -0.180 0.000 1.094 246 A CA -0.661 51.465 52.037 0.147 0.000 0.765 246 A CB 1.671 20.771 19.000 0.167 0.000 1.268 246 A HN 2.022 nan 8.150 nan 0.000 0.438 247 V N 2.957 122.526 119.914 -0.576 0.000 2.623 247 V HA 0.483 4.608 4.120 0.007 0.000 0.304 247 V C -0.947 174.811 176.094 -0.559 0.000 1.054 247 V CA -0.470 61.470 62.300 -0.601 0.000 0.882 247 V CB 1.962 33.259 31.823 -0.875 0.000 1.002 247 V HN 0.763 nan 8.190 nan 0.000 0.424 248 V N 8.003 127.692 119.914 -0.376 0.000 2.352 248 V HA 0.258 4.383 4.120 0.007 0.000 0.253 248 V C 0.332 176.191 176.094 -0.391 0.000 1.083 248 V CA 0.080 62.170 62.300 -0.349 0.000 0.993 248 V CB 0.821 32.507 31.823 -0.229 0.000 1.111 248 V HN 0.793 nan 8.190 nan 0.000 0.490 249 V N 4.353 123.955 119.914 -0.520 0.000 2.612 249 V HA 0.688 4.813 4.120 0.007 0.000 0.301 249 V C -2.526 173.385 176.094 -0.305 0.000 1.046 249 V CA -2.872 59.098 62.300 -0.549 0.000 0.946 249 V CB 1.482 32.721 31.823 -0.972 0.000 1.003 249 V HN 0.574 nan 8.190 nan 0.000 0.459 250 P HA 0.239 nan 4.420 nan 0.000 0.271 250 P C -0.150 177.118 177.300 -0.054 0.000 1.216 250 P CA 0.259 63.316 63.100 -0.073 0.000 0.771 250 P CB 0.489 32.204 31.700 0.025 0.000 0.864 251 S N 1.866 117.532 115.700 -0.056 0.000 2.572 251 S HA 0.370 4.845 4.470 0.007 0.000 0.279 251 S C 1.634 176.253 174.600 0.033 0.000 1.341 251 S CA 0.801 58.988 58.200 -0.021 0.000 1.043 251 S CB -0.037 63.156 63.200 -0.013 0.000 0.887 251 S HN 0.907 nan 8.310 nan 0.000 0.516 252 G N 1.967 110.802 108.800 0.058 0.000 2.336 252 G HA2 -0.273 3.691 3.960 0.007 0.000 0.233 252 G HA3 -0.273 3.691 3.960 0.007 0.000 0.233 252 G C -0.015 174.953 174.900 0.114 0.000 1.053 252 G CA 0.235 45.385 45.100 0.084 0.000 0.625 252 G HN 0.815 nan 8.290 nan 0.000 0.511 253 E N 0.655 120.927 120.200 0.121 0.000 2.989 253 E HA 0.604 4.959 4.350 0.007 0.000 0.224 253 E C 0.478 177.234 176.600 0.261 0.000 1.175 253 E CA -0.206 56.297 56.400 0.171 0.000 1.300 253 E CB 0.600 30.394 29.700 0.157 0.000 1.422 253 E HN 0.419 nan 8.360 nan 0.000 0.439 254 E N 0.423 120.776 120.200 0.254 0.000 2.400 254 E HA -0.041 4.313 4.350 0.007 0.000 0.195 254 E C 1.455 178.301 176.600 0.410 0.000 1.012 254 E CA 0.266 56.853 56.400 0.313 0.000 0.875 254 E CB 0.247 30.131 29.700 0.306 0.000 0.859 254 E HN 0.240 nan 8.360 nan 0.000 0.498 255 Q N 0.190 120.181 119.800 0.320 0.000 2.378 255 Q HA 0.027 4.371 4.340 0.007 0.000 0.205 255 Q C 1.596 177.722 176.000 0.210 0.000 0.954 255 Q CA 0.710 56.664 55.803 0.251 0.000 0.901 255 Q CB 0.124 28.964 28.738 0.171 0.000 0.981 255 Q HN 0.251 nan 8.270 nan 0.000 0.483 256 R N -0.894 119.721 120.500 0.191 0.000 2.189 256 R HA -0.033 4.312 4.340 0.007 0.000 0.218 256 R C 0.059 176.358 176.300 -0.003 0.000 1.074 256 R CA 0.409 56.530 56.100 0.035 0.000 0.991 256 R CB 0.192 30.429 30.300 -0.104 0.000 0.883 256 R HN 0.125 nan 8.270 nan 0.000 0.457 257 Y N 0.452 120.870 120.300 0.197 0.000 2.313 257 Y HA 0.178 4.732 4.550 0.007 0.000 0.332 257 Y C 0.506 176.655 175.900 0.416 0.000 1.071 257 Y CA -0.488 57.789 58.100 0.295 0.000 1.169 257 Y CB 1.603 40.198 38.460 0.225 0.000 1.192 257 Y HN -0.101 nan 8.280 nan 0.000 0.487 258 T N -0.422 114.471 114.554 0.566 0.000 2.876 258 T HA 0.451 4.805 4.350 0.007 0.000 0.289 258 T C -0.934 173.852 174.700 0.143 0.000 1.014 258 T CA -0.902 61.398 62.100 0.334 0.000 0.986 258 T CB 1.104 70.119 68.868 0.245 0.000 1.021 258 T HN 0.769 nan 8.240 nan 0.000 0.458 259 c N 3.586 121.968 118.600 -0.364 0.000 2.319 259 c HA 0.685 5.260 4.570 0.007 0.000 0.335 259 c C -0.714 173.102 174.090 -0.456 0.000 1.274 259 c CA -0.308 55.552 56.329 -0.782 0.000 1.806 259 c CB -1.186 40.613 42.510 -1.185 0.000 2.329 259 c HN 1.032 nan 8.230 nan 0.000 0.524 260 H N 3.347 122.221 119.070 -0.326 0.000 2.587 260 H HA 0.522 5.083 4.556 0.007 0.000 0.325 260 H C -0.365 174.854 175.328 -0.180 0.000 1.012 260 H CA -0.227 55.710 56.048 -0.186 0.000 1.213 260 H CB 1.425 31.116 29.762 -0.118 0.000 1.431 260 H HN 0.530 nan 8.280 nan 0.000 0.492 261 V N 4.327 124.187 119.914 -0.090 0.000 2.398 261 V HA 0.298 4.422 4.120 0.007 0.000 0.286 261 V C -0.142 175.918 176.094 -0.057 0.000 1.026 261 V CA -0.744 61.495 62.300 -0.101 0.000 0.868 261 V CB 1.375 33.127 31.823 -0.119 0.000 0.982 261 V HN 0.746 nan 8.190 nan 0.000 0.443 262 Q N 3.452 123.214 119.800 -0.062 0.000 2.327 262 Q HA 0.607 4.952 4.340 0.007 0.000 0.270 262 Q C -1.310 174.687 176.000 -0.005 0.000 1.022 262 Q CA -0.564 55.220 55.803 -0.033 0.000 0.773 262 Q CB 2.506 31.221 28.738 -0.039 0.000 1.251 262 Q HN 0.877 nan 8.270 nan 0.000 0.457 263 H N 0.069 119.069 119.070 -0.115 0.000 3.046 263 H HA 0.092 4.652 4.556 0.007 0.000 0.361 263 H C 0.077 175.369 175.328 -0.060 0.000 1.235 263 H CA -0.381 55.595 56.048 -0.119 0.000 1.146 263 H CB 1.759 31.421 29.762 -0.166 0.000 1.859 263 H HN 0.651 nan 8.280 nan 0.000 0.548 264 E N 1.899 121.697 120.200 -0.671 0.000 2.110 264 E HA -0.107 4.247 4.350 0.007 0.000 0.193 264 E C 1.655 178.158 176.600 -0.161 0.000 0.988 264 E CA 1.416 57.581 56.400 -0.391 0.000 0.804 264 E CB -0.269 29.162 29.700 -0.449 0.000 0.745 264 E HN 0.813 nan 8.360 nan 0.000 0.458 265 G N 0.472 109.256 108.800 -0.026 0.000 2.534 265 G HA2 -0.066 3.899 3.960 0.007 0.000 0.217 265 G HA3 -0.066 3.899 3.960 0.007 0.000 0.217 265 G C 0.604 175.587 174.900 0.138 0.000 1.128 265 G CA -0.017 45.194 45.100 0.184 0.000 0.784 265 G HN 0.079 nan 8.290 nan 0.000 0.542 266 L N 0.861 122.154 121.223 0.116 0.000 2.349 266 L HA 0.234 4.579 4.340 0.007 0.000 0.275 266 L C -1.080 175.810 176.870 0.034 0.000 1.115 266 L CA -1.670 53.213 54.840 0.072 0.000 0.820 266 L CB 1.550 43.645 42.059 0.060 0.000 1.135 266 L HN -0.026 nan 8.230 nan 0.000 0.445 267 P HA -0.054 nan 4.420 nan 0.000 0.212 267 P C -0.276 177.029 177.300 0.009 0.000 1.179 267 P CA 0.818 63.929 63.100 0.018 0.000 0.898 267 P CB 0.242 31.954 31.700 0.020 0.000 0.775 268 K N -0.292 120.114 120.400 0.010 0.000 2.207 268 K HA 0.428 4.752 4.320 0.007 0.000 0.255 268 K C -2.578 174.025 176.600 0.005 0.000 0.941 268 K CA -2.499 53.792 56.287 0.006 0.000 0.825 268 K CB 0.842 33.345 32.500 0.006 0.000 1.119 268 K HN -0.205 nan 8.250 nan 0.000 0.430 269 P HA -0.034 nan 4.420 nan 0.000 0.266 269 P C -0.981 176.310 177.300 -0.015 0.000 1.193 269 P CA 0.098 63.200 63.100 0.002 0.000 0.770 269 P CB 0.408 32.120 31.700 0.021 0.000 0.836 270 L N 1.749 122.946 121.223 -0.043 0.000 2.343 270 L HA 0.465 4.810 4.340 0.007 0.000 0.275 270 L C 0.328 177.081 176.870 -0.194 0.000 1.056 270 L CA -0.238 54.551 54.840 -0.084 0.000 0.804 270 L CB 1.256 43.274 42.059 -0.068 0.000 1.203 270 L HN 0.294 nan 8.230 nan 0.000 0.440 271 T N 3.641 118.060 114.554 -0.226 0.000 2.840 271 T HA 0.690 5.044 4.350 0.007 0.000 0.287 271 T C -0.621 173.945 174.700 -0.223 0.000 0.991 271 T CA -0.448 61.409 62.100 -0.404 0.000 0.964 271 T CB 1.298 69.942 68.868 -0.373 0.000 0.954 271 T HN 0.171 nan 8.240 nan 0.000 0.438 272 L N 2.705 123.797 121.223 -0.219 0.000 2.408 272 L HA 0.653 4.997 4.340 0.007 0.000 0.268 272 L C 0.223 177.104 176.870 0.018 0.000 0.986 272 L CA -0.829 53.967 54.840 -0.073 0.000 0.820 272 L CB 2.148 44.181 42.059 -0.043 0.000 1.303 272 L HN 0.385 nan 8.230 nan 0.000 0.411 273 R N 0.102 120.671 120.500 0.114 0.000 2.705 273 R HA 0.415 4.759 4.340 0.007 0.000 0.246 273 R C -1.279 175.221 176.300 0.334 0.000 1.142 273 R CA -0.759 55.496 56.100 0.258 0.000 1.114 273 R CB 1.042 31.470 30.300 0.212 0.000 1.256 273 R HN 0.615 nan 8.270 nan 0.000 0.536 274 W N 1.623 123.067 121.300 0.241 0.000 2.253 274 W HA 0.083 4.748 4.660 0.007 0.000 0.322 274 W C -0.754 175.847 176.519 0.136 0.000 1.342 274 W CA -0.094 57.374 57.345 0.206 0.000 1.218 274 W CB 0.527 30.116 29.460 0.215 0.000 1.205 274 W HN 0.385 nan 8.180 nan 0.000 0.551 275 E N 7.283 127.172 120.200 -0.518 0.000 2.102 275 E HA 0.243 4.598 4.350 0.007 0.000 0.263 275 E C -1.808 174.179 176.600 -1.021 0.000 0.894 275 E CA -1.686 54.365 56.400 -0.581 0.000 0.746 275 E CB 0.782 30.340 29.700 -0.236 0.000 1.129 275 E HN 0.259 nan 8.360 nan 0.000 0.416 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.480 63.100 -1.033 0.000 0.800 276 P CB 0.000 31.254 31.700 -0.743 0.000 0.726