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 1vyh_1_F DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.003 0.000 1.055 6 S CA 0.000 58.201 58.200 0.001 0.000 1.107 6 S CB 0.000 63.202 63.200 0.003 0.000 0.593 7 N N 6.216 124.915 118.700 -0.001 0.000 2.408 7 N HA 0.245 4.985 4.740 0.000 0.000 0.257 7 N C -1.422 174.082 175.510 -0.010 0.000 1.064 7 N CA -1.627 51.420 53.050 -0.005 0.000 0.952 7 N CB 1.318 39.804 38.487 -0.002 0.000 1.093 7 N HN 0.324 nan 8.380 nan 0.000 0.490 8 P HA -0.165 nan 4.420 nan 0.000 0.216 8 P C 1.022 178.298 177.300 -0.041 0.000 1.150 8 P CA 1.160 64.237 63.100 -0.039 0.000 0.837 8 P CB 0.034 31.703 31.700 -0.053 0.000 0.786 9 A N -0.120 122.681 122.820 -0.031 0.000 2.225 9 A HA 0.137 4.457 4.320 0.000 0.000 0.215 9 A C 2.039 179.621 177.584 -0.003 0.000 1.164 9 A CA 1.457 53.478 52.037 -0.027 0.000 0.710 9 A CB -0.970 18.018 19.000 -0.020 0.000 0.780 9 A HN 0.285 nan 8.150 nan 0.000 0.473 10 A N -1.054 121.770 122.820 0.006 0.000 2.538 10 A HA 0.551 4.871 4.320 0.000 0.000 0.269 10 A C 0.163 177.771 177.584 0.040 0.000 1.231 10 A CA -0.290 51.764 52.037 0.027 0.000 0.948 10 A CB -0.007 19.008 19.000 0.024 0.000 1.110 10 A HN 0.283 nan 8.150 nan 0.000 0.529 11 I N 3.023 123.613 120.570 0.033 0.000 2.297 11 I HA 0.255 4.425 4.170 0.000 0.000 0.291 11 I C -2.081 174.100 176.117 0.107 0.000 1.033 11 I CA -2.203 59.130 61.300 0.056 0.000 1.253 11 I CB 1.540 39.555 38.000 0.025 0.000 1.396 11 I HN 0.121 nan 8.210 nan 0.000 0.476 12 P HA -0.030 nan 4.420 nan 0.000 0.267 12 P C -0.799 176.725 177.300 0.373 0.000 1.200 12 P CA 0.354 63.626 63.100 0.286 0.000 0.772 12 P CB 0.638 32.515 31.700 0.295 0.000 0.855 13 H N 0.446 119.650 119.070 0.224 0.000 3.174 13 H HA 0.383 4.939 4.556 0.000 0.000 0.307 13 H C -1.751 173.392 175.328 -0.308 0.000 1.116 13 H CA -0.605 55.410 56.048 -0.054 0.000 1.489 13 H CB 0.980 30.692 29.762 -0.083 0.000 2.104 13 H HN 0.508 nan 8.280 nan 0.000 0.414 14 A N 3.438 125.482 122.820 -1.294 0.000 2.388 14 A HA 0.614 4.934 4.320 0.000 0.000 0.257 14 A C 0.450 177.158 177.584 -1.460 0.000 1.095 14 A CA 0.070 51.132 52.037 -1.626 0.000 0.791 14 A CB 0.151 17.901 19.000 -2.085 0.000 1.029 14 A HN 0.831 nan 8.150 nan 0.000 0.489 15 A N 2.736 124.506 122.820 -1.751 0.000 2.438 15 A HA 0.357 4.677 4.320 0.000 0.000 0.280 15 A C 0.375 177.401 177.584 -0.930 0.000 1.160 15 A CA -0.100 51.105 52.037 -1.387 0.000 0.821 15 A CB -0.430 17.275 19.000 -2.159 0.000 1.101 15 A HN 0.859 nan 8.150 nan 0.000 0.515 16 E N 1.737 121.621 120.200 -0.527 0.000 2.376 16 E HA 0.093 4.443 4.350 0.000 0.000 0.266 16 E C -0.340 176.120 176.600 -0.234 0.000 1.009 16 E CA 0.010 56.224 56.400 -0.310 0.000 0.902 16 E CB 0.490 30.083 29.700 -0.179 0.000 0.972 16 E HN 0.711 nan 8.360 nan 0.000 0.439 17 D N 4.264 124.567 120.400 -0.162 0.000 2.317 17 D HA 0.026 4.666 4.640 0.000 0.000 0.252 17 D C 0.701 176.961 176.300 -0.065 0.000 1.174 17 D CA -0.155 53.789 54.000 -0.092 0.000 0.866 17 D CB 0.561 41.337 40.800 -0.040 0.000 1.127 17 D HN 0.493 nan 8.370 nan 0.000 0.467 18 I N -0.179 120.358 120.570 -0.054 0.000 4.057 18 I HA 0.127 4.298 4.170 0.000 0.000 0.334 18 I C 1.162 177.265 176.117 -0.024 0.000 1.308 18 I CA -0.267 61.011 61.300 -0.038 0.000 1.125 18 I CB 0.027 38.006 38.000 -0.035 0.000 1.034 18 I HN 0.329 nan 8.210 nan 0.000 0.401 19 Q N 1.851 121.639 119.800 -0.020 0.000 2.324 19 Q HA 0.254 4.594 4.340 0.000 0.000 0.207 19 Q C 1.715 177.709 176.000 -0.010 0.000 0.928 19 Q CA 1.155 56.951 55.803 -0.012 0.000 0.890 19 Q CB 0.679 29.413 28.738 -0.007 0.000 1.001 19 Q HN 0.745 nan 8.270 nan 0.000 0.517 20 G N 1.419 110.213 108.800 -0.010 0.000 2.545 20 G HA2 -0.202 3.758 3.960 0.000 0.000 0.195 20 G HA3 -0.202 3.758 3.960 0.000 0.000 0.195 20 G C 0.301 175.197 174.900 -0.007 0.000 1.009 20 G CA 0.267 45.362 45.100 -0.009 0.000 0.703 20 G HN 0.424 nan 8.290 nan 0.000 0.479 21 D N 1.166 121.564 120.400 -0.005 0.000 2.325 21 D HA 0.316 4.956 4.640 0.000 0.000 0.225 21 D C 0.681 176.981 176.300 -0.000 0.000 1.096 21 D CA 0.348 54.345 54.000 -0.005 0.000 0.844 21 D CB -0.193 40.602 40.800 -0.009 0.000 0.925 21 D HN 0.352 nan 8.370 nan 0.000 0.513 22 D N 0.353 120.757 120.400 0.007 0.000 2.740 22 D HA -0.261 4.380 4.640 0.000 0.000 0.231 22 D C 0.812 177.129 176.300 0.029 0.000 1.194 22 D CA 0.498 54.511 54.000 0.022 0.000 0.673 22 D CB -0.571 40.238 40.800 0.015 0.000 0.995 22 D HN 0.308 nan 8.370 nan 0.000 0.411 23 R N -0.629 119.895 120.500 0.041 0.000 2.173 23 R HA 0.040 4.380 4.340 0.000 0.000 0.208 23 R C 1.800 178.127 176.300 0.045 0.000 1.035 23 R CA 0.867 56.980 56.100 0.021 0.000 1.004 23 R CB -0.131 30.178 30.300 0.015 0.000 0.917 23 R HN 0.550 nan 8.270 nan 0.000 0.462 24 W N 0.829 122.078 121.300 -0.085 0.000 2.378 24 W HA -0.181 4.479 4.660 0.000 0.000 0.313 24 W C 1.795 178.276 176.519 -0.062 0.000 1.197 24 W CA 1.244 58.532 57.345 -0.094 0.000 1.304 24 W CB 0.003 29.372 29.460 -0.151 0.000 1.148 24 W HN -0.077 nan 8.180 nan 0.000 0.494 25 M N 0.144 119.883 119.600 0.231 0.000 2.229 25 M HA -0.167 4.314 4.480 0.000 0.000 0.264 25 M C 2.104 178.375 176.300 -0.048 0.000 1.063 25 M CA 1.476 56.854 55.300 0.130 0.000 1.114 25 M CB -1.528 31.196 32.600 0.207 0.000 1.387 25 M HN -0.044 nan 8.290 nan 0.000 0.420 26 S N 0.409 116.062 115.700 -0.078 0.000 2.359 26 S HA -0.196 4.274 4.470 0.000 0.000 0.224 26 S C 1.860 176.287 174.600 -0.287 0.000 1.035 26 S CA 1.303 59.415 58.200 -0.146 0.000 1.018 26 S CB -0.155 62.978 63.200 -0.111 0.000 0.876 26 S HN 0.538 nan 8.310 nan 0.000 0.448 27 Q N -0.553 119.023 119.800 -0.372 0.000 2.079 27 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 27 Q C 2.115 177.563 176.000 -0.920 0.000 0.974 27 Q CA 1.648 57.063 55.803 -0.647 0.000 0.840 27 Q CB -0.264 28.141 28.738 -0.554 0.000 0.898 27 Q HN 0.720 nan 8.270 nan 0.000 0.430 28 H N 1.087 119.724 119.070 -0.723 0.000 2.353 28 H HA -0.087 4.469 4.556 0.000 0.000 0.300 28 H C 1.632 176.730 175.328 -0.383 0.000 1.090 28 H CA 1.898 57.622 56.048 -0.539 0.000 1.327 28 H CB -0.027 29.424 29.762 -0.518 0.000 1.383 28 H HN 0.144 nan 8.280 nan 0.000 0.508 29 N N 0.612 118.993 118.700 -0.531 0.000 2.069 29 N HA -0.165 4.575 4.740 0.000 0.000 0.191 29 N C 2.061 177.325 175.510 -0.409 0.000 1.031 29 N CA 1.326 54.102 53.050 -0.458 0.000 0.852 29 N CB -0.461 37.872 38.487 -0.257 0.000 1.018 29 N HN 0.407 nan 8.380 nan 0.000 0.423 30 R N -0.161 120.063 120.500 -0.461 0.000 2.117 30 R HA -0.091 4.249 4.340 0.000 0.000 0.243 30 R C 2.058 178.181 176.300 -0.294 0.000 1.143 30 R CA 1.254 57.120 56.100 -0.390 0.000 0.968 30 R CB -0.276 29.731 30.300 -0.489 0.000 0.863 30 R HN 0.282 nan 8.270 nan 0.000 0.444 31 F N -0.652 119.061 119.950 -0.394 0.000 2.128 31 F HA -0.181 4.346 4.527 0.000 0.000 0.295 31 F C 2.415 177.933 175.800 -0.469 0.000 1.100 31 F CA 0.426 58.034 58.000 -0.653 0.000 1.260 31 F CB -0.232 38.022 39.000 -1.243 0.000 1.009 31 F HN -0.150 nan 8.300 nan 0.000 0.476 32 V N 0.662 120.423 119.914 -0.254 0.000 2.332 32 V HA -0.315 3.805 4.120 0.000 0.000 0.248 32 V C 2.258 178.308 176.094 -0.074 0.000 1.055 32 V CA 1.716 63.911 62.300 -0.175 0.000 1.038 32 V CB -0.649 31.004 31.823 -0.284 0.000 0.651 32 V HN 0.326 nan 8.190 nan 0.000 0.450 33 L N -0.153 121.012 121.223 -0.097 0.000 2.042 33 L HA -0.213 4.127 4.340 0.000 0.000 0.210 33 L C 2.286 179.176 176.870 0.032 0.000 1.076 33 L CA 2.050 56.867 54.840 -0.039 0.000 0.749 33 L CB -0.569 41.453 42.059 -0.062 0.000 0.893 33 L HN 0.289 nan 8.230 nan 0.000 0.432 34 D N -0.900 119.549 120.400 0.082 0.000 2.182 34 D HA -0.203 4.437 4.640 0.000 0.000 0.201 34 D C 2.195 178.624 176.300 0.216 0.000 0.986 34 D CA 1.393 55.506 54.000 0.188 0.000 0.847 34 D CB -0.155 40.854 40.800 0.349 0.000 0.942 34 D HN 0.469 nan 8.370 nan 0.000 0.467 35 C N 0.411 119.841 119.300 0.218 0.000 2.456 35 C HA -0.008 4.452 4.460 0.000 0.000 0.279 35 C C 2.406 177.462 174.990 0.111 0.000 1.427 35 C CA 0.156 59.298 59.018 0.207 0.000 1.778 35 C CB -0.509 27.343 27.740 0.187 0.000 1.842 35 C HN 0.300 nan 8.230 nan 0.000 0.531 36 K N 0.804 121.249 120.400 0.076 0.000 2.186 36 K HA -0.072 4.248 4.320 0.000 0.000 0.202 36 K C 0.580 177.207 176.600 0.045 0.000 1.052 36 K CA 1.899 58.213 56.287 0.046 0.000 0.965 36 K CB 0.081 32.595 32.500 0.024 0.000 0.746 36 K HN 0.625 nan 8.250 nan 0.000 0.457 37 D N -1.126 119.307 120.400 0.055 0.000 2.516 37 D HA 0.083 4.723 4.640 0.000 0.000 0.241 37 D C -0.157 176.176 176.300 0.055 0.000 1.246 37 D CA -0.416 53.611 54.000 0.046 0.000 0.808 37 D CB 0.268 41.089 40.800 0.035 0.000 1.147 37 D HN -0.144 nan 8.370 nan 0.000 0.527 38 K N 1.317 121.763 120.400 0.077 0.000 2.117 38 K HA 0.390 4.711 4.320 0.000 0.000 0.240 38 K C 0.403 177.040 176.600 0.061 0.000 1.031 38 K CA -0.155 56.181 56.287 0.081 0.000 0.909 38 K CB 0.659 33.228 32.500 0.115 0.000 1.097 38 K HN 0.353 nan 8.250 nan 0.000 0.492 39 E N 0.505 120.735 120.200 0.050 0.000 2.829 39 E HA 0.243 4.593 4.350 0.000 0.000 0.350 39 E C -2.624 173.982 176.600 0.010 0.000 1.119 39 E CA -1.482 54.930 56.400 0.021 0.000 0.764 39 E CB 0.770 30.472 29.700 0.002 0.000 1.576 39 E HN 0.224 nan 8.360 nan 0.000 0.379 40 P HA 0.336 nan 4.420 nan 0.000 0.278 40 P C -0.218 177.095 177.300 0.022 0.000 1.258 40 P CA -0.328 62.802 63.100 0.049 0.000 0.811 40 P CB 1.422 33.142 31.700 0.033 0.000 1.063 41 D N -0.831 119.603 120.400 0.057 0.000 2.277 41 D HA 0.071 4.711 4.640 0.000 0.000 0.209 41 D C 0.282 176.589 176.300 0.013 0.000 0.970 41 D CA 0.996 55.014 54.000 0.029 0.000 0.874 41 D CB 0.358 41.194 40.800 0.060 0.000 0.982 41 D HN 0.074 nan 8.370 nan 0.000 0.504 42 V N 1.448 121.386 119.914 0.040 0.000 2.789 42 V HA 0.423 4.543 4.120 0.000 0.000 0.311 42 V C -0.573 175.545 176.094 0.040 0.000 1.073 42 V CA -0.849 61.457 62.300 0.011 0.000 0.921 42 V CB 3.261 35.123 31.823 0.065 0.000 1.009 42 V HN -0.026 nan 8.190 nan 0.000 0.426 43 L N 4.138 125.331 121.223 -0.050 0.000 2.439 43 L HA 0.629 4.970 4.340 0.000 0.000 0.270 43 L C -1.878 174.967 176.870 -0.042 0.000 0.972 43 L CA -0.273 54.527 54.840 -0.066 0.000 0.836 43 L CB 1.795 43.733 42.059 -0.203 0.000 1.255 43 L HN 0.564 nan 8.230 nan 0.000 0.404 44 F N 4.628 124.509 119.950 -0.115 0.000 2.415 44 F HA 0.525 5.052 4.527 0.000 0.000 0.348 44 F C 0.426 176.219 175.800 -0.012 0.000 1.119 44 F CA -0.624 57.369 58.000 -0.011 0.000 1.069 44 F CB 1.842 40.911 39.000 0.114 0.000 1.124 44 F HN 0.203 nan 8.300 nan 0.000 0.472 45 V N 0.738 120.758 119.914 0.178 0.000 2.864 45 V HA 1.101 5.221 4.120 0.000 0.000 0.314 45 V C -0.121 176.109 176.094 0.227 0.000 1.073 45 V CA -0.292 62.117 62.300 0.181 0.000 0.956 45 V CB 1.181 33.091 31.823 0.146 0.000 1.023 45 V HN 1.120 nan 8.190 nan 0.000 0.435 46 G N 3.390 112.320 108.800 0.216 0.000 2.334 46 G HA2 0.286 4.246 3.960 0.000 0.000 0.249 46 G HA3 0.286 4.246 3.960 0.000 0.000 0.249 46 G C -1.132 173.875 174.900 0.179 0.000 1.327 46 G CA 0.151 45.379 45.100 0.215 0.000 0.979 46 G HN 1.323 nan 8.290 nan 0.000 0.471 47 D N -0.914 119.554 120.400 0.114 0.000 2.511 47 D HA 0.537 5.177 4.640 0.000 0.000 0.283 47 D C 1.939 178.282 176.300 0.073 0.000 1.198 47 D CA 0.785 54.839 54.000 0.089 0.000 1.097 47 D CB -0.043 40.776 40.800 0.031 0.000 1.160 47 D HN 0.533 nan 8.370 nan 0.000 0.589 48 S N -0.772 114.975 115.700 0.078 0.000 2.387 48 S HA -0.204 4.266 4.470 0.000 0.000 0.230 48 S C 1.972 176.642 174.600 0.118 0.000 1.035 48 S CA 1.168 59.451 58.200 0.140 0.000 1.014 48 S CB -0.524 62.850 63.200 0.291 0.000 0.836 48 S HN 0.403 nan 8.310 nan 0.000 0.466 49 M N 1.348 120.885 119.600 -0.106 0.000 2.149 49 M HA -0.053 4.427 4.480 0.000 0.000 0.261 49 M C 2.244 178.617 176.300 0.121 0.000 1.064 49 M CA 1.150 56.294 55.300 -0.259 0.000 1.102 49 M CB -1.693 30.111 32.600 -1.326 0.000 1.369 49 M HN 0.260 nan 8.290 nan 0.000 0.408 50 V N 0.103 120.113 119.914 0.160 0.000 2.346 50 V HA -0.235 3.886 4.120 0.000 0.000 0.244 50 V C 2.507 178.717 176.094 0.193 0.000 1.037 50 V CA 1.908 64.424 62.300 0.360 0.000 1.029 50 V CB -1.117 30.917 31.823 0.352 0.000 0.663 50 V HN 0.492 nan 8.190 nan 0.000 0.454 51 Q N -0.105 119.773 119.800 0.131 0.000 2.084 51 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 51 Q C 2.251 178.251 176.000 -0.001 0.000 0.978 51 Q CA 1.766 57.602 55.803 0.054 0.000 0.844 51 Q CB -0.167 28.622 28.738 0.086 0.000 0.898 51 Q HN 0.529 nan 8.270 nan 0.000 0.426 52 L N 0.463 121.741 121.223 0.090 0.000 2.275 52 L HA -0.127 4.213 4.340 0.000 0.000 0.215 52 L C 2.485 179.331 176.870 -0.041 0.000 1.119 52 L CA 1.001 55.895 54.840 0.089 0.000 0.790 52 L CB -0.429 41.822 42.059 0.320 0.000 0.919 52 L HN 0.560 nan 8.230 nan 0.000 0.443 53 M N -0.312 119.208 119.600 -0.134 0.000 2.106 53 M HA -0.333 4.147 4.480 0.000 0.000 0.259 53 M C 2.171 178.390 176.300 -0.135 0.000 1.068 53 M CA 1.921 57.020 55.300 -0.335 0.000 1.100 53 M CB -0.152 32.525 32.600 0.129 0.000 1.351 53 M HN 0.189 nan 8.290 nan 0.000 0.404 54 Q N -0.478 119.113 119.800 -0.348 0.000 2.226 54 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 54 Q C 1.754 177.559 176.000 -0.326 0.000 0.975 54 Q CA 1.270 56.667 55.803 -0.677 0.000 0.866 54 Q CB 0.106 28.307 28.738 -0.895 0.000 0.915 54 Q HN 0.517 nan 8.270 nan 0.000 0.440 55 Q N -1.065 118.588 119.800 -0.246 0.000 2.435 55 Q HA 0.021 4.361 4.340 0.000 0.000 0.207 55 Q C -0.564 175.268 176.000 -0.279 0.000 0.956 55 Q CA 0.666 56.299 55.803 -0.283 0.000 0.917 55 Q CB 0.238 28.751 28.738 -0.375 0.000 0.997 55 Q HN 0.355 nan 8.270 nan 0.000 0.497 56 Y N -0.026 120.229 120.300 -0.075 0.000 2.352 56 Y HA 0.112 4.662 4.550 0.000 0.000 0.326 56 Y C 1.554 177.474 175.900 0.033 0.000 1.166 56 Y CA -0.667 57.423 58.100 -0.016 0.000 1.182 56 Y CB 1.008 39.456 38.460 -0.020 0.000 1.216 56 Y HN -0.098 nan 8.280 nan 0.000 0.474 57 E N 1.629 121.948 120.200 0.198 0.000 2.219 57 E HA -0.228 4.122 4.350 0.000 0.000 0.198 57 E C 1.933 178.588 176.600 0.092 0.000 0.998 57 E CA 1.155 57.622 56.400 0.113 0.000 0.818 57 E CB -0.139 29.609 29.700 0.080 0.000 0.741 57 E HN 0.823 nan 8.360 nan 0.000 0.477 58 I N -0.059 120.575 120.570 0.107 0.000 2.614 58 I HA -0.193 3.977 4.170 0.000 0.000 0.258 58 I C 2.176 178.257 176.117 -0.061 0.000 1.189 58 I CA 1.017 62.319 61.300 0.003 0.000 1.462 58 I CB -0.113 37.906 38.000 0.032 0.000 1.092 58 I HN 0.184 nan 8.210 nan 0.000 0.442 59 W N 2.888 124.133 121.300 -0.091 0.000 2.379 59 W HA -0.231 4.429 4.660 0.000 0.000 0.307 59 W C 2.365 178.822 176.519 -0.103 0.000 1.200 59 W CA 1.893 59.185 57.345 -0.088 0.000 1.297 59 W CB -0.387 29.060 29.460 -0.021 0.000 1.140 59 W HN 0.260 nan 8.180 nan 0.000 0.507 60 R N 0.875 121.490 120.500 0.192 0.000 2.316 60 R HA -0.074 4.266 4.340 0.000 0.000 0.202 60 R C 1.773 178.018 176.300 -0.092 0.000 1.029 60 R CA 1.870 58.015 56.100 0.075 0.000 1.018 60 R CB -0.901 29.478 30.300 0.132 0.000 0.888 60 R HN 0.265 nan 8.270 nan 0.000 0.471 61 E N -0.500 119.604 120.200 -0.161 0.000 2.250 61 E HA 0.006 4.356 4.350 0.000 0.000 0.192 61 E C 0.775 177.168 176.600 -0.345 0.000 0.986 61 E CA 0.485 56.760 56.400 -0.208 0.000 0.849 61 E CB 0.290 29.883 29.700 -0.179 0.000 0.797 61 E HN 0.357 nan 8.360 nan 0.000 0.482 62 L N -1.413 119.480 121.223 -0.550 0.000 2.663 62 L HA 0.173 4.513 4.340 0.000 0.000 0.218 62 L C 1.117 177.625 176.870 -0.603 0.000 1.043 62 L CA 0.580 54.947 54.840 -0.788 0.000 0.876 62 L CB 0.074 41.380 42.059 -1.256 0.000 1.263 62 L HN 0.104 nan 8.230 nan 0.000 0.486 63 F N -1.631 118.004 119.950 -0.525 0.000 2.622 63 F HA 0.237 4.764 4.527 0.000 0.000 0.288 63 F C 2.451 177.880 175.800 -0.618 0.000 1.120 63 F CA 0.171 57.782 58.000 -0.647 0.000 1.423 63 F CB -1.078 37.188 39.000 -1.222 0.000 1.127 63 F HN -0.166 nan 8.300 nan 0.000 0.588 64 S N 1.143 116.554 115.700 -0.483 0.000 2.365 64 S HA -0.140 4.331 4.470 0.000 0.000 0.225 64 S C -0.500 174.002 174.600 -0.162 0.000 1.039 64 S CA 1.744 59.835 58.200 -0.182 0.000 1.033 64 S CB -1.203 61.969 63.200 -0.046 0.000 0.887 64 S HN 0.194 nan 8.310 nan 0.000 0.447 65 P HA 0.059 nan 4.420 nan 0.000 0.234 65 P C 0.672 177.862 177.300 -0.183 0.000 1.167 65 P CA 0.528 63.514 63.100 -0.189 0.000 0.763 65 P CB 0.063 31.698 31.700 -0.109 0.000 0.835 66 L N -2.378 118.797 121.223 -0.079 0.000 2.558 66 L HA 0.112 4.452 4.340 0.000 0.000 0.225 66 L C -0.133 176.818 176.870 0.135 0.000 1.128 66 L CA 0.413 55.286 54.840 0.056 0.000 0.868 66 L CB -1.812 40.325 42.059 0.130 0.000 1.006 66 L HN 0.129 nan 8.230 nan 0.000 0.454 67 H N -1.552 117.551 119.070 0.055 0.000 2.969 67 H HA -0.018 4.538 4.556 0.000 0.000 0.347 67 H C 0.164 175.542 175.328 0.083 0.000 1.235 67 H CA 0.402 56.490 56.048 0.066 0.000 1.179 67 H CB -1.321 28.469 29.762 0.047 0.000 1.578 67 H HN 0.348 nan 8.280 nan 0.000 0.431 68 A N 2.163 125.093 122.820 0.183 0.000 2.350 68 A HA 0.766 5.087 4.320 0.000 0.000 0.324 68 A C -0.231 177.522 177.584 0.282 0.000 1.118 68 A CA -0.724 51.445 52.037 0.221 0.000 0.783 68 A CB 1.377 20.463 19.000 0.144 0.000 1.236 68 A HN 0.309 nan 8.150 nan 0.000 0.457 69 L N 1.864 123.202 121.223 0.192 0.000 2.330 69 L HA 0.484 4.824 4.340 0.000 0.000 0.271 69 L C -0.306 176.590 176.870 0.044 0.000 1.013 69 L CA -0.747 54.131 54.840 0.063 0.000 0.816 69 L CB 1.919 43.843 42.059 -0.226 0.000 1.287 69 L HN 0.803 nan 8.230 nan 0.000 0.435 70 N N 2.461 121.158 118.700 -0.005 0.000 2.524 70 N HA 0.289 5.029 4.740 0.000 0.000 0.261 70 N C -0.895 174.595 175.510 -0.033 0.000 0.998 70 N CA -0.294 52.730 53.050 -0.043 0.000 0.915 70 N CB 0.888 39.199 38.487 -0.292 0.000 1.187 70 N HN 0.505 nan 8.380 nan 0.000 0.507 71 F N 1.283 120.990 119.950 -0.406 0.000 2.925 71 F HA 0.284 4.811 4.527 0.000 0.000 0.302 71 F C 1.498 177.024 175.800 -0.458 0.000 1.189 71 F CA -0.872 56.513 58.000 -1.025 0.000 1.346 71 F CB 0.936 39.490 39.000 -0.744 0.000 0.954 71 F HN 0.374 nan 8.300 nan 0.000 0.506 72 G N 1.430 110.247 108.800 0.030 0.000 2.377 72 G HA2 0.615 4.575 3.960 0.000 0.000 0.299 72 G HA3 0.615 4.575 3.960 0.000 0.000 0.299 72 G C -0.829 174.203 174.900 0.221 0.000 1.150 72 G CA -0.269 44.922 45.100 0.152 0.000 0.847 72 G HN 0.233 nan 8.290 nan 0.000 0.501 73 I N 1.003 121.693 120.570 0.200 0.000 2.582 73 I HA 0.372 4.543 4.170 0.000 0.000 0.292 73 I C 0.865 177.085 176.117 0.171 0.000 1.066 73 I CA -0.989 60.413 61.300 0.171 0.000 1.053 73 I CB 2.326 40.403 38.000 0.129 0.000 1.241 73 I HN 0.605 nan 8.210 nan 0.000 0.421 74 G N 2.630 111.519 108.800 0.148 0.000 2.441 74 G HA2 0.398 4.358 3.960 0.000 0.000 0.243 74 G HA3 0.398 4.358 3.960 0.000 0.000 0.243 74 G C 0.963 175.967 174.900 0.173 0.000 1.281 74 G CA 0.496 45.688 45.100 0.154 0.000 0.854 74 G HN 1.162 nan 8.290 nan 0.000 0.560 75 G N 1.719 110.620 108.800 0.168 0.000 2.196 75 G HA2 -0.284 3.676 3.960 0.000 0.000 0.268 75 G HA3 -0.284 3.676 3.960 0.000 0.000 0.268 75 G C 0.349 175.378 174.900 0.215 0.000 0.975 75 G CA 0.583 45.784 45.100 0.169 0.000 0.648 75 G HN 0.866 nan 8.290 nan 0.000 0.538 76 D N 0.948 121.503 120.400 0.258 0.000 2.423 76 D HA 0.502 5.142 4.640 0.000 0.000 0.238 76 D C 1.276 177.769 176.300 0.322 0.000 1.142 76 D CA 1.287 55.526 54.000 0.398 0.000 0.884 76 D CB 0.823 41.845 40.800 0.370 0.000 1.199 76 D HN 0.503 nan 8.370 nan 0.000 0.438 77 T N -2.325 112.447 114.554 0.364 0.000 2.905 77 T HA 0.390 4.740 4.350 0.000 0.000 0.283 77 T C 1.502 176.260 174.700 0.096 0.000 1.031 77 T CA -0.050 62.112 62.100 0.102 0.000 1.002 77 T CB 1.042 69.885 68.868 -0.043 0.000 1.200 77 T HN 0.358 nan 8.240 nan 0.000 0.560 78 T N -0.451 114.130 114.554 0.045 0.000 2.759 78 T HA -0.138 4.213 4.350 0.000 0.000 0.269 78 T C 1.927 176.678 174.700 0.085 0.000 1.042 78 T CA 0.718 62.863 62.100 0.074 0.000 1.140 78 T CB -0.510 68.387 68.868 0.047 0.000 0.864 78 T HN 0.590 nan 8.240 nan 0.000 0.455 79 R N 0.789 121.293 120.500 0.007 0.000 2.103 79 R HA -0.126 4.214 4.340 0.000 0.000 0.242 79 R C 2.362 178.750 176.300 0.147 0.000 1.142 79 R CA 2.031 58.147 56.100 0.027 0.000 0.960 79 R CB -0.727 29.524 30.300 -0.082 0.000 0.858 79 R HN 0.694 nan 8.270 nan 0.000 0.439 80 H N -0.428 118.770 119.070 0.214 0.000 2.307 80 H HA -0.017 4.539 4.556 0.000 0.000 0.303 80 H C 2.294 177.853 175.328 0.383 0.000 1.073 80 H CA 0.971 57.181 56.048 0.270 0.000 1.338 80 H CB 0.052 29.972 29.762 0.264 0.000 1.389 80 H HN -0.110 nan 8.280 nan 0.000 0.503 81 V N 1.156 121.326 119.914 0.425 0.000 2.332 81 V HA -0.269 3.851 4.120 0.000 0.000 0.248 81 V C 2.411 178.671 176.094 0.277 0.000 1.055 81 V CA 1.529 64.024 62.300 0.325 0.000 1.038 81 V CB -0.562 31.407 31.823 0.243 0.000 0.651 81 V HN 0.338 nan 8.190 nan 0.000 0.450 82 L N -1.731 119.641 121.223 0.248 0.000 1.956 82 L HA -0.273 4.067 4.340 0.000 0.000 0.216 82 L C 2.295 179.305 176.870 0.233 0.000 1.073 82 L CA 2.665 57.625 54.840 0.201 0.000 0.762 82 L CB -0.569 41.596 42.059 0.176 0.000 0.889 82 L HN 0.521 nan 8.230 nan 0.000 0.433 83 W N 0.910 122.294 121.300 0.140 0.000 2.290 83 W HA -0.295 4.366 4.660 0.000 0.000 0.323 83 W C 2.870 179.447 176.519 0.096 0.000 1.260 83 W CA 1.992 59.411 57.345 0.122 0.000 1.266 83 W CB -0.222 29.324 29.460 0.143 0.000 1.149 83 W HN 0.001 nan 8.180 nan 0.000 0.482 84 R N -0.383 120.358 120.500 0.402 0.000 2.096 84 R HA -0.221 4.119 4.340 0.000 0.000 0.240 84 R C 2.195 178.526 176.300 0.053 0.000 1.139 84 R CA 2.107 58.296 56.100 0.149 0.000 0.952 84 R CB -1.238 29.196 30.300 0.222 0.000 0.854 84 R HN 0.347 nan 8.270 nan 0.000 0.436 85 L N 0.600 121.881 121.223 0.097 0.000 2.093 85 L HA -0.120 4.220 4.340 0.000 0.000 0.208 85 L C 2.653 179.522 176.870 -0.001 0.000 1.085 85 L CA 1.165 56.053 54.840 0.080 0.000 0.755 85 L CB -0.340 41.778 42.059 0.099 0.000 0.904 85 L HN 0.119 nan 8.230 nan 0.000 0.435 86 K N 0.306 120.666 120.400 -0.068 0.000 2.097 86 K HA -0.081 4.239 4.320 0.000 0.000 0.206 86 K C 0.579 177.047 176.600 -0.221 0.000 1.049 86 K CA 0.961 57.168 56.287 -0.135 0.000 0.933 86 K CB 0.033 32.436 32.500 -0.162 0.000 0.717 86 K HN 0.377 nan 8.250 nan 0.000 0.442 87 N N 0.041 118.514 118.700 -0.377 0.000 2.714 87 N HA 0.073 4.813 4.740 0.000 0.000 0.298 87 N C 0.176 175.633 175.510 -0.087 0.000 1.298 87 N CA 0.529 53.362 53.050 -0.361 0.000 1.007 87 N CB 1.267 39.270 38.487 -0.807 0.000 1.318 87 N HN 0.347 nan 8.380 nan 0.000 0.516 88 G N 0.889 109.673 108.800 -0.025 0.000 2.154 88 G HA2 -0.213 3.747 3.960 0.000 0.000 0.186 88 G HA3 -0.213 3.747 3.960 0.000 0.000 0.186 88 G C 0.386 175.331 174.900 0.075 0.000 1.000 88 G CA -0.448 44.668 45.100 0.026 0.000 0.664 88 G HN 0.421 nan 8.290 nan 0.000 0.513 89 E N -0.393 119.880 120.200 0.122 0.000 2.445 89 E HA 0.365 4.715 4.350 0.000 0.000 0.189 89 E C 1.388 178.149 176.600 0.268 0.000 1.069 89 E CA 0.024 56.547 56.400 0.206 0.000 0.871 89 E CB 0.258 30.083 29.700 0.208 0.000 0.991 89 E HN 0.525 nan 8.360 nan 0.000 0.481 90 L N 0.948 122.260 121.223 0.148 0.000 3.229 90 L HA 0.187 4.527 4.340 0.000 0.000 0.286 90 L C 0.007 176.921 176.870 0.074 0.000 1.239 90 L CA -0.011 54.894 54.840 0.108 0.000 1.035 90 L CB 0.669 42.771 42.059 0.072 0.000 1.408 90 L HN -0.024 nan 8.230 nan 0.000 0.593 91 E N 0.709 120.955 120.200 0.078 0.000 2.204 91 E HA 0.309 4.659 4.350 0.000 0.000 0.276 91 E C -0.061 176.571 176.600 0.054 0.000 0.974 91 E CA -0.358 56.073 56.400 0.051 0.000 0.815 91 E CB 1.281 31.003 29.700 0.037 0.000 1.119 91 E HN 0.154 nan 8.360 nan 0.000 0.393 92 N N -0.256 118.466 118.700 0.036 0.000 2.292 92 N HA -0.228 4.512 4.740 0.000 0.000 0.219 92 N C 0.851 176.380 175.510 0.031 0.000 1.011 92 N CA 1.882 54.951 53.050 0.032 0.000 2.776 92 N CB -1.802 36.706 38.487 0.036 0.000 0.819 92 N HN 0.637 nan 8.380 nan 0.000 0.457 93 I N -0.030 120.566 120.570 0.043 0.000 2.779 93 I HA 0.269 4.439 4.170 0.000 0.000 0.285 93 I C 0.361 176.485 176.117 0.012 0.000 1.134 93 I CA 0.297 61.615 61.300 0.029 0.000 1.398 93 I CB 0.474 38.495 38.000 0.034 0.000 1.404 93 I HN -0.091 nan 8.210 nan 0.000 0.587 94 K N 4.228 124.627 120.400 -0.002 0.000 3.029 94 K HA 0.410 4.730 4.320 0.000 0.000 0.169 94 K C -2.613 173.975 176.600 -0.020 0.000 1.090 94 K CA -1.367 54.914 56.287 -0.010 0.000 0.883 94 K CB 0.831 33.326 32.500 -0.009 0.000 1.080 94 K HN 0.477 nan 8.250 nan 0.000 0.613 95 P HA 0.187 nan 4.420 nan 0.000 0.272 95 P C 0.423 177.699 177.300 -0.040 0.000 1.223 95 P CA -0.257 62.821 63.100 -0.038 0.000 0.784 95 P CB 1.415 33.079 31.700 -0.060 0.000 0.923 96 K N 0.029 120.405 120.400 -0.040 0.000 2.137 96 K HA 0.125 4.445 4.320 0.000 0.000 0.202 96 K C 0.310 176.874 176.600 -0.061 0.000 1.052 96 K CA 0.784 57.045 56.287 -0.042 0.000 0.961 96 K CB 0.202 32.682 32.500 -0.034 0.000 0.741 96 K HN 0.240 nan 8.250 nan 0.000 0.452 97 V N 1.802 121.668 119.914 -0.080 0.000 2.735 97 V HA 0.404 4.525 4.120 0.000 0.000 0.310 97 V C -0.720 175.280 176.094 -0.157 0.000 1.061 97 V CA -0.856 61.371 62.300 -0.120 0.000 0.913 97 V CB 2.215 33.949 31.823 -0.147 0.000 1.005 97 V HN 0.056 nan 8.190 nan 0.000 0.428 98 I N 3.461 123.927 120.570 -0.173 0.000 2.498 98 I HA 0.505 4.675 4.170 0.000 0.000 0.290 98 I C -0.908 175.057 176.117 -0.254 0.000 1.032 98 I CA -0.925 60.258 61.300 -0.195 0.000 1.073 98 I CB 2.215 40.147 38.000 -0.113 0.000 1.251 98 I HN 0.226 nan 8.210 nan 0.000 0.426 99 V N 6.873 126.563 119.914 -0.374 0.000 2.370 99 V HA 0.366 4.486 4.120 0.000 0.000 0.283 99 V C -0.012 175.994 176.094 -0.146 0.000 1.023 99 V CA -0.556 61.512 62.300 -0.386 0.000 0.857 99 V CB 2.097 33.423 31.823 -0.829 0.000 0.985 99 V HN 0.413 nan 8.190 nan 0.000 0.443 100 V N 4.850 124.733 119.914 -0.052 0.000 2.483 100 V HA 0.507 4.627 4.120 0.000 0.000 0.295 100 V C -0.930 175.289 176.094 0.207 0.000 1.035 100 V CA -0.532 61.816 62.300 0.081 0.000 0.896 100 V CB 1.953 33.811 31.823 0.057 0.000 0.986 100 V HN 0.899 nan 8.190 nan 0.000 0.447 101 W N 5.910 127.249 121.300 0.066 0.000 2.534 101 W HA 0.719 5.379 4.660 0.000 0.000 0.292 101 W C -1.467 175.110 176.519 0.095 0.000 1.027 101 W CA -0.900 56.497 57.345 0.086 0.000 1.304 101 W CB 1.391 30.929 29.460 0.130 0.000 1.187 101 W HN 0.379 nan 8.180 nan 0.000 0.356 102 V N 2.594 122.686 119.914 0.298 0.000 3.087 102 V HA 0.942 5.062 4.120 0.000 0.000 0.306 102 V C 0.302 176.455 176.094 0.098 0.000 1.187 102 V CA -0.341 62.037 62.300 0.131 0.000 0.999 102 V CB 1.345 33.250 31.823 0.136 0.000 1.049 102 V HN 0.600 nan 8.190 nan 0.000 0.431 103 G N 1.009 109.823 108.800 0.023 0.000 3.006 103 G HA2 -0.200 3.761 3.960 0.000 0.000 0.195 103 G HA3 -0.200 3.761 3.960 0.000 0.000 0.195 103 G C 0.930 175.786 174.900 -0.073 0.000 1.034 103 G CA 0.688 45.786 45.100 -0.002 0.000 0.807 103 G HN 0.943 nan 8.290 nan 0.000 0.469 104 T N 0.957 115.455 114.554 -0.094 0.000 3.025 104 T HA 0.005 4.355 4.350 0.000 0.000 0.270 104 T C 1.633 176.180 174.700 -0.256 0.000 1.126 104 T CA 1.738 63.753 62.100 -0.141 0.000 1.105 104 T CB -0.358 68.424 68.868 -0.142 0.000 0.884 104 T HN 0.321 nan 8.240 nan 0.000 0.522 105 N N 1.478 120.029 118.700 -0.249 0.000 2.230 105 N HA 0.123 4.863 4.740 0.000 0.000 0.202 105 N C 0.189 175.408 175.510 -0.486 0.000 1.119 105 N CA -0.019 52.808 53.050 -0.371 0.000 0.851 105 N CB 0.103 38.551 38.487 -0.066 0.000 0.990 105 N HN 0.466 nan 8.380 nan 0.000 0.497 106 N N 1.521 120.005 118.700 -0.361 0.000 3.111 106 N HA 0.004 4.744 4.740 0.000 0.000 0.302 106 N C -0.534 174.849 175.510 -0.212 0.000 1.317 106 N CA 0.012 52.935 53.050 -0.212 0.000 1.151 106 N CB 0.004 38.425 38.487 -0.111 0.000 1.456 106 N HN 0.344 nan 8.380 nan 0.000 0.547 107 H N 0.473 119.539 119.070 -0.006 0.000 2.929 107 H HA -0.017 4.539 4.556 0.000 0.000 0.358 107 H C 0.823 176.141 175.328 -0.017 0.000 1.111 107 H CA 0.298 56.340 56.048 -0.009 0.000 1.409 107 H CB 0.613 30.372 29.762 -0.006 0.000 1.373 107 H HN 0.304 nan 8.280 nan 0.000 0.610 108 E N -0.951 119.304 120.200 0.092 0.000 4.273 108 E HA -0.206 4.144 4.350 0.000 0.000 0.390 108 E C -0.735 175.865 176.600 0.001 0.000 0.590 108 E CA 0.444 56.862 56.400 0.031 0.000 1.435 108 E CB -0.526 29.183 29.700 0.015 0.000 1.844 108 E HN 0.680 nan 8.360 nan 0.000 0.369 109 N N 0.758 119.455 118.700 -0.004 0.000 2.269 109 N HA 0.202 4.942 4.740 0.000 0.000 0.304 109 N C -0.461 175.045 175.510 -0.007 0.000 1.072 109 N CA 0.169 53.210 53.050 -0.014 0.000 0.802 109 N CB 1.729 40.200 38.487 -0.027 0.000 1.348 109 N HN 0.141 nan 8.380 nan 0.000 0.484 110 T N -1.634 112.917 114.554 -0.005 0.000 2.932 110 T HA 0.211 4.561 4.350 0.000 0.000 0.312 110 T C 1.518 176.217 174.700 -0.002 0.000 1.071 110 T CA -0.154 61.945 62.100 -0.001 0.000 1.128 110 T CB 0.768 69.635 68.868 -0.001 0.000 0.984 110 T HN 0.513 nan 8.240 nan 0.000 0.549 111 A N 2.253 125.074 122.820 0.002 0.000 1.927 111 A HA -0.168 4.153 4.320 0.000 0.000 0.220 111 A C 2.199 179.786 177.584 0.004 0.000 1.185 111 A CA 2.183 54.222 52.037 0.004 0.000 0.639 111 A CB -1.060 17.944 19.000 0.008 0.000 0.820 111 A HN 0.966 nan 8.150 nan 0.000 0.451 112 E N -0.221 119.981 120.200 0.004 0.000 2.051 112 E HA -0.162 4.188 4.350 0.000 0.000 0.192 112 E C 1.992 178.594 176.600 0.003 0.000 0.991 112 E CA 1.518 57.920 56.400 0.004 0.000 0.799 112 E CB -0.259 29.443 29.700 0.003 0.000 0.748 112 E HN 0.766 nan 8.360 nan 0.000 0.449 113 E N 0.032 120.232 120.200 -0.000 0.000 2.058 113 E HA -0.189 4.161 4.350 0.000 0.000 0.194 113 E C 2.112 178.712 176.600 0.000 0.000 0.997 113 E CA 1.228 57.627 56.400 -0.002 0.000 0.801 113 E CB -0.080 29.615 29.700 -0.008 0.000 0.746 113 E HN 0.040 nan 8.360 nan 0.000 0.450 114 V N 1.044 120.957 119.914 -0.002 0.000 2.332 114 V HA -0.310 3.810 4.120 0.000 0.000 0.248 114 V C 2.237 178.340 176.094 0.014 0.000 1.055 114 V CA 1.909 64.210 62.300 0.002 0.000 1.038 114 V CB -0.614 31.206 31.823 -0.004 0.000 0.651 114 V HN 0.368 nan 8.190 nan 0.000 0.450 115 A N 0.118 122.947 122.820 0.015 0.000 1.933 115 A HA -0.092 4.228 4.320 0.000 0.000 0.218 115 A C 2.413 180.008 177.584 0.019 0.000 1.175 115 A CA 1.870 53.919 52.037 0.020 0.000 0.628 115 A CB -1.179 17.831 19.000 0.017 0.000 0.814 115 A HN 0.541 nan 8.150 nan 0.000 0.444 116 G N -0.386 108.423 108.800 0.014 0.000 2.446 116 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 116 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 116 G C 1.565 176.477 174.900 0.020 0.000 1.168 116 G CA 1.366 46.475 45.100 0.015 0.000 0.771 116 G HN 0.717 nan 8.290 nan 0.000 0.551 117 G N 1.266 110.078 108.800 0.021 0.000 2.545 117 G HA2 -0.257 3.704 3.960 0.000 0.000 0.217 117 G HA3 -0.257 3.704 3.960 0.000 0.000 0.217 117 G C 1.776 176.701 174.900 0.041 0.000 1.218 117 G CA 1.020 46.138 45.100 0.030 0.000 0.787 117 G HN 0.427 nan 8.290 nan 0.000 0.571 118 I N 0.668 121.265 120.570 0.044 0.000 2.118 118 I HA -0.245 3.925 4.170 0.000 0.000 0.241 118 I C 2.816 178.958 176.117 0.042 0.000 1.070 118 I CA 1.782 63.114 61.300 0.052 0.000 1.327 118 I CB -0.501 37.532 38.000 0.055 0.000 1.034 118 I HN 0.308 nan 8.210 nan 0.000 0.405 119 E N 0.823 121.041 120.200 0.031 0.000 2.097 119 E HA -0.271 4.079 4.350 0.000 0.000 0.196 119 E C 2.298 178.914 176.600 0.026 0.000 1.000 119 E CA 1.605 58.019 56.400 0.024 0.000 0.804 119 E CB -0.240 29.471 29.700 0.018 0.000 0.740 119 E HN 0.566 nan 8.360 nan 0.000 0.454 120 A N 0.885 123.723 122.820 0.030 0.000 1.902 120 A HA -0.173 4.147 4.320 0.000 0.000 0.217 120 A C 2.166 179.774 177.584 0.040 0.000 1.181 120 A CA 1.064 53.121 52.037 0.033 0.000 0.623 120 A CB -0.563 18.459 19.000 0.037 0.000 0.818 120 A HN 0.155 nan 8.150 nan 0.000 0.443 121 I N -0.328 120.272 120.570 0.050 0.000 2.091 121 I HA -0.272 3.898 4.170 0.000 0.000 0.239 121 I C 2.403 178.545 176.117 0.042 0.000 1.061 121 I CA 1.580 62.914 61.300 0.058 0.000 1.317 121 I CB -0.540 37.504 38.000 0.073 0.000 1.031 121 I HN 0.173 nan 8.210 nan 0.000 0.401 122 V N 0.287 120.220 119.914 0.033 0.000 2.252 122 V HA -0.375 3.745 4.120 0.000 0.000 0.249 122 V C 2.459 178.562 176.094 0.015 0.000 1.056 122 V CA 2.108 64.420 62.300 0.019 0.000 1.022 122 V CB -0.835 30.995 31.823 0.012 0.000 0.641 122 V HN 0.461 nan 8.190 nan 0.000 0.445 123 Q N -0.890 118.920 119.800 0.017 0.000 2.077 123 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 123 Q C 2.215 178.224 176.000 0.015 0.000 0.989 123 Q CA 2.387 58.198 55.803 0.014 0.000 0.853 123 Q CB -0.367 28.380 28.738 0.016 0.000 0.907 123 Q HN 0.599 nan 8.270 nan 0.000 0.418 124 L N 0.045 121.282 121.223 0.022 0.000 2.017 124 L HA -0.173 4.167 4.340 0.000 0.000 0.208 124 L C 1.920 178.802 176.870 0.020 0.000 1.073 124 L CA 1.547 56.401 54.840 0.023 0.000 0.745 124 L CB -0.313 41.765 42.059 0.032 0.000 0.894 124 L HN 0.251 nan 8.230 nan 0.000 0.432 125 I N 0.696 121.279 120.570 0.021 0.000 2.091 125 I HA -0.387 3.783 4.170 0.000 0.000 0.239 125 I C 1.956 178.076 176.117 0.005 0.000 1.061 125 I CA 2.250 63.558 61.300 0.015 0.000 1.317 125 I CB -0.659 37.346 38.000 0.010 0.000 1.031 125 I HN 0.560 nan 8.210 nan 0.000 0.401 126 N N -0.968 117.733 118.700 0.001 0.000 2.515 126 N HA -0.055 4.685 4.740 0.000 0.000 0.191 126 N C 1.180 176.690 175.510 -0.000 0.000 1.182 126 N CA 0.637 53.685 53.050 -0.003 0.000 0.879 126 N CB -0.041 38.441 38.487 -0.008 0.000 0.984 126 N HN 0.295 nan 8.380 nan 0.000 0.453 127 T N 1.019 115.576 114.554 0.004 0.000 2.866 127 T HA 0.064 4.414 4.350 0.000 0.000 0.250 127 T C 1.770 176.472 174.700 0.004 0.000 1.033 127 T CA 0.575 62.678 62.100 0.004 0.000 1.145 127 T CB 0.017 68.889 68.868 0.006 0.000 0.866 127 T HN 0.145 nan 8.240 nan 0.000 0.434 128 R N 0.866 121.370 120.500 0.007 0.000 2.236 128 R HA 0.163 4.503 4.340 0.000 0.000 0.208 128 R C 0.651 176.955 176.300 0.006 0.000 1.036 128 R CA 0.753 56.858 56.100 0.008 0.000 1.001 128 R CB 0.305 30.613 30.300 0.012 0.000 0.896 128 R HN 0.213 nan 8.270 nan 0.000 0.464 129 Q N -0.375 119.426 119.800 0.002 0.000 2.928 129 Q HA 0.173 4.514 4.340 0.000 0.000 0.353 129 Q C -2.144 173.850 176.000 -0.009 0.000 0.870 129 Q CA -1.435 54.366 55.803 -0.004 0.000 0.963 129 Q CB 1.539 30.273 28.738 -0.006 0.000 1.419 129 Q HN 0.151 nan 8.270 nan 0.000 0.396 130 P HA -0.236 nan 4.420 nan 0.000 0.218 130 P C 1.196 178.487 177.300 -0.014 0.000 1.146 130 P CA 1.416 64.510 63.100 -0.009 0.000 0.813 130 P CB 0.369 32.065 31.700 -0.007 0.000 0.778 131 Q N 0.438 120.229 119.800 -0.015 0.000 2.432 131 Q HA 0.083 4.423 4.340 0.000 0.000 0.205 131 Q C 0.679 176.664 176.000 -0.026 0.000 0.945 131 Q CA 0.397 56.189 55.803 -0.019 0.000 0.924 131 Q CB -0.697 28.031 28.738 -0.017 0.000 1.016 131 Q HN 0.072 nan 8.270 nan 0.000 0.503 132 A N 1.816 124.619 122.820 -0.028 0.000 2.366 132 A HA 0.377 4.698 4.320 0.000 0.000 0.272 132 A C -0.475 177.083 177.584 -0.044 0.000 1.135 132 A CA -0.455 51.559 52.037 -0.039 0.000 0.804 132 A CB 0.319 19.294 19.000 -0.042 0.000 1.064 132 A HN 0.243 nan 8.150 nan 0.000 0.499 133 K N 1.989 122.356 120.400 -0.055 0.000 2.234 133 K HA 0.498 4.818 4.320 0.000 0.000 0.282 133 K C -1.021 175.532 176.600 -0.079 0.000 1.039 133 K CA 0.153 56.404 56.287 -0.060 0.000 0.928 133 K CB 1.184 33.647 32.500 -0.062 0.000 1.039 133 K HN 0.612 nan 8.250 nan 0.000 0.470 134 I N 4.036 124.563 120.570 -0.073 0.000 2.441 134 I HA 0.356 4.526 4.170 0.000 0.000 0.295 134 I C -0.199 175.859 176.117 -0.098 0.000 0.994 134 I CA -0.739 60.510 61.300 -0.086 0.000 1.144 134 I CB 1.305 39.270 38.000 -0.058 0.000 1.314 134 I HN 0.376 nan 8.210 nan 0.000 0.445 135 I N 6.194 126.683 120.570 -0.135 0.000 2.404 135 I HA 0.396 4.566 4.170 0.000 0.000 0.293 135 I C -0.710 175.326 176.117 -0.135 0.000 0.992 135 I CA -0.884 60.329 61.300 -0.144 0.000 1.149 135 I CB 2.045 39.926 38.000 -0.198 0.000 1.315 135 I HN 0.167 nan 8.210 nan 0.000 0.446 136 V N 7.310 127.160 119.914 -0.107 0.000 2.357 136 V HA 0.352 4.472 4.120 0.000 0.000 0.284 136 V C 0.069 176.077 176.094 -0.143 0.000 1.018 136 V CA -0.540 61.709 62.300 -0.084 0.000 0.841 136 V CB 1.668 33.474 31.823 -0.027 0.000 0.991 136 V HN 0.469 nan 8.190 nan 0.000 0.437 137 L N 4.620 125.684 121.223 -0.264 0.000 2.380 137 L HA 0.484 4.824 4.340 0.000 0.000 0.273 137 L C 1.280 178.018 176.870 -0.219 0.000 1.138 137 L CA 0.315 54.870 54.840 -0.475 0.000 0.832 137 L CB 0.566 41.868 42.059 -1.261 0.000 1.124 137 L HN 0.727 nan 8.230 nan 0.000 0.454 138 G N 3.442 112.180 108.800 -0.103 0.000 2.594 138 G HA2 0.287 4.247 3.960 0.000 0.000 0.243 138 G HA3 0.287 4.247 3.960 0.000 0.000 0.243 138 G C -0.084 174.967 174.900 0.252 0.000 1.229 138 G CA -0.776 44.363 45.100 0.065 0.000 0.843 138 G HN 0.396 nan 8.290 nan 0.000 0.578 139 L N 0.682 122.048 121.223 0.239 0.000 2.380 139 L HA 0.239 4.580 4.340 0.000 0.000 0.273 139 L C 0.437 177.437 176.870 0.215 0.000 1.138 139 L CA -0.115 54.884 54.840 0.265 0.000 0.832 139 L CB 0.635 42.777 42.059 0.139 0.000 1.124 139 L HN 0.275 nan 8.230 nan 0.000 0.454 140 L N 3.860 125.218 121.223 0.224 0.000 2.416 140 L HA 0.461 4.801 4.340 0.000 0.000 0.262 140 L C -1.933 174.981 176.870 0.073 0.000 1.093 140 L CA -2.019 52.921 54.840 0.168 0.000 0.801 140 L CB 0.368 42.527 42.059 0.167 0.000 1.191 140 L HN 0.398 nan 8.230 nan 0.000 0.459 141 P HA 0.183 nan 4.420 nan 0.000 0.270 141 P C -1.237 176.056 177.300 -0.010 0.000 1.227 141 P CA -0.213 62.915 63.100 0.048 0.000 0.788 141 P CB 0.435 32.190 31.700 0.092 0.000 0.926 142 R N -1.199 119.299 120.500 -0.004 0.000 2.733 142 R HA 0.731 5.071 4.340 0.000 0.000 0.272 142 R C -0.628 175.674 176.300 0.002 0.000 1.029 142 R CA -0.873 55.219 56.100 -0.014 0.000 0.888 142 R CB 0.703 30.986 30.300 -0.029 0.000 1.251 142 R HN 0.738 nan 8.270 nan 0.000 0.464 143 G N 0.620 109.435 108.800 0.024 0.000 2.722 143 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 143 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 143 G C 0.177 174.960 174.900 -0.194 0.000 1.282 143 G CA 0.167 45.237 45.100 -0.050 0.000 0.817 143 G HN 0.897 nan 8.290 nan 0.000 0.605 144 E N 0.332 120.238 120.200 -0.489 0.000 2.047 144 E HA -0.038 4.312 4.350 0.000 0.000 0.191 144 E C 1.077 177.499 176.600 -0.296 0.000 0.987 144 E CA 1.308 57.293 56.400 -0.692 0.000 0.799 144 E CB 0.002 29.131 29.700 -0.952 0.000 0.752 144 E HN 0.569 nan 8.360 nan 0.000 0.449 145 K N 0.510 120.784 120.400 -0.209 0.000 2.328 145 K HA 0.385 4.705 4.320 0.000 0.000 0.246 145 K C -2.638 173.919 176.600 -0.072 0.000 0.955 145 K CA -2.331 53.889 56.287 -0.113 0.000 0.817 145 K CB 1.742 34.182 32.500 -0.101 0.000 1.208 145 K HN -0.135 nan 8.250 nan 0.000 0.432 146 P HA -0.088 nan 4.420 nan 0.000 0.266 146 P C -1.157 176.130 177.300 -0.022 0.000 1.186 146 P CA 0.324 63.411 63.100 -0.021 0.000 0.767 146 P CB 0.368 32.061 31.700 -0.011 0.000 0.820 147 N N 1.175 119.868 118.700 -0.012 0.000 3.127 147 N HA 0.142 4.882 4.740 0.000 0.000 0.239 147 N C -2.906 172.605 175.510 0.002 0.000 1.407 147 N CA -1.677 51.367 53.050 -0.009 0.000 0.891 147 N CB 0.459 38.937 38.487 -0.015 0.000 1.447 147 N HN -0.045 nan 8.380 nan 0.000 0.507 148 P HA -0.087 nan 4.420 nan 0.000 0.218 148 P C 1.262 178.573 177.300 0.018 0.000 1.147 148 P CA 1.249 64.356 63.100 0.011 0.000 0.827 148 P CB 0.270 31.977 31.700 0.012 0.000 0.778 149 L N -2.030 119.206 121.223 0.022 0.000 2.249 149 L HA 0.051 4.391 4.340 0.000 0.000 0.207 149 L C 2.592 179.475 176.870 0.022 0.000 1.090 149 L CA 0.637 55.496 54.840 0.031 0.000 0.802 149 L CB -0.484 41.605 42.059 0.050 0.000 0.947 149 L HN -0.202 nan 8.230 nan 0.000 0.453 150 R N 0.094 120.604 120.500 0.018 0.000 2.117 150 R HA -0.232 4.108 4.340 0.000 0.000 0.243 150 R C 2.267 178.581 176.300 0.023 0.000 1.143 150 R CA 1.657 57.770 56.100 0.021 0.000 0.968 150 R CB -0.230 30.081 30.300 0.018 0.000 0.863 150 R HN 0.436 nan 8.270 nan 0.000 0.444 151 Q N 0.363 120.174 119.800 0.018 0.000 2.046 151 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 151 Q C 2.067 178.077 176.000 0.018 0.000 0.975 151 Q CA 1.799 57.612 55.803 0.017 0.000 0.836 151 Q CB 0.054 28.800 28.738 0.013 0.000 0.896 151 Q HN 0.148 nan 8.270 nan 0.000 0.428 152 K N 0.193 120.603 120.400 0.018 0.000 1.991 152 K HA -0.192 4.128 4.320 0.000 0.000 0.212 152 K C 1.653 178.264 176.600 0.017 0.000 1.049 152 K CA 1.828 58.125 56.287 0.016 0.000 0.932 152 K CB -0.047 32.462 32.500 0.015 0.000 0.717 152 K HN 0.179 nan 8.250 nan 0.000 0.441 153 N N 0.982 119.694 118.700 0.020 0.000 2.149 153 N HA -0.193 4.547 4.740 0.000 0.000 0.188 153 N C 1.767 177.299 175.510 0.038 0.000 1.019 153 N CA 1.444 54.512 53.050 0.030 0.000 0.857 153 N CB -0.711 37.799 38.487 0.038 0.000 0.997 153 N HN 0.379 nan 8.380 nan 0.000 0.426 154 A N 1.547 124.388 122.820 0.035 0.000 1.873 154 A HA -0.246 4.074 4.320 0.000 0.000 0.218 154 A C 2.239 179.839 177.584 0.026 0.000 1.193 154 A CA 1.999 54.055 52.037 0.033 0.000 0.629 154 A CB -0.736 18.281 19.000 0.028 0.000 0.826 154 A HN 0.300 nan 8.150 nan 0.000 0.447 155 K N -0.770 119.642 120.400 0.021 0.000 2.044 155 K HA -0.148 4.172 4.320 0.000 0.000 0.210 155 K C 1.880 178.491 176.600 0.019 0.000 1.049 155 K CA 1.803 58.100 56.287 0.017 0.000 0.927 155 K CB -0.421 32.087 32.500 0.013 0.000 0.713 155 K HN 0.256 nan 8.250 nan 0.000 0.443 156 V N 1.793 121.720 119.914 0.023 0.000 2.282 156 V HA -0.325 3.795 4.120 0.000 0.000 0.249 156 V C 1.878 177.990 176.094 0.029 0.000 1.057 156 V CA 2.113 64.428 62.300 0.026 0.000 1.032 156 V CB -0.688 31.155 31.823 0.032 0.000 0.645 156 V HN 0.412 nan 8.190 nan 0.000 0.447 157 N N -0.219 118.502 118.700 0.035 0.000 2.061 157 N HA -0.225 4.515 4.740 0.000 0.000 0.193 157 N C 1.812 177.334 175.510 0.020 0.000 1.030 157 N CA 1.632 54.702 53.050 0.032 0.000 0.856 157 N CB -0.537 37.973 38.487 0.038 0.000 1.023 157 N HN 0.487 nan 8.380 nan 0.000 0.424 158 Q N 0.665 120.475 119.800 0.018 0.000 1.991 158 Q HA -0.120 4.220 4.340 0.000 0.000 0.213 158 Q C 2.065 178.071 176.000 0.010 0.000 1.022 158 Q CA 1.614 57.424 55.803 0.012 0.000 0.877 158 Q CB -0.601 28.144 28.738 0.011 0.000 0.970 158 Q HN 0.383 nan 8.270 nan 0.000 0.414 159 L N -0.399 120.831 121.223 0.011 0.000 2.131 159 L HA -0.197 4.143 4.340 0.000 0.000 0.210 159 L C 2.361 179.237 176.870 0.009 0.000 1.092 159 L CA 0.935 55.781 54.840 0.010 0.000 0.759 159 L CB -0.558 41.508 42.059 0.011 0.000 0.903 159 L HN 0.331 nan 8.230 nan 0.000 0.435 160 L N -0.045 121.185 121.223 0.012 0.000 2.072 160 L HA -0.203 4.137 4.340 0.000 0.000 0.205 160 L C 2.672 179.545 176.870 0.004 0.000 1.079 160 L CA 1.171 56.018 54.840 0.011 0.000 0.752 160 L CB -0.399 41.670 42.059 0.017 0.000 0.906 160 L HN 0.245 nan 8.230 nan 0.000 0.436 161 K N -0.042 120.359 120.400 0.003 0.000 2.113 161 K HA -0.182 4.138 4.320 0.000 0.000 0.208 161 K C 1.818 178.416 176.600 -0.003 0.000 1.047 161 K CA 1.436 57.722 56.287 -0.002 0.000 0.928 161 K CB 0.031 32.530 32.500 -0.002 0.000 0.716 161 K HN 0.078 nan 8.250 nan 0.000 0.446 162 V N 0.279 120.192 119.914 -0.000 0.000 2.446 162 V HA -0.144 3.976 4.120 0.000 0.000 0.244 162 V C 2.195 178.288 176.094 -0.001 0.000 1.039 162 V CA 1.865 64.164 62.300 -0.001 0.000 1.045 162 V CB 0.139 31.962 31.823 0.001 0.000 0.681 162 V HN 0.585 nan 8.190 nan 0.000 0.459 163 S N -1.082 114.619 115.700 0.001 0.000 2.503 163 S HA 0.133 4.604 4.470 0.000 0.000 0.217 163 S C 1.791 176.391 174.600 -0.000 0.000 0.999 163 S CA 0.424 58.625 58.200 0.001 0.000 0.914 163 S CB -0.133 63.069 63.200 0.004 0.000 0.782 163 S HN 0.465 nan 8.310 nan 0.000 0.520 164 L N 0.916 122.137 121.223 -0.002 0.000 2.209 164 L HA 0.187 4.527 4.340 0.000 0.000 0.207 164 L C -1.067 175.797 176.870 -0.010 0.000 1.094 164 L CA 0.340 55.176 54.840 -0.006 0.000 0.790 164 L CB -1.095 40.959 42.059 -0.009 0.000 0.932 164 L HN 0.234 nan 8.230 nan 0.000 0.447 165 P HA -0.112 nan 4.420 nan 0.000 0.228 165 P C 0.050 177.345 177.300 -0.009 0.000 1.151 165 P CA 1.005 64.098 63.100 -0.011 0.000 0.770 165 P CB 0.011 31.704 31.700 -0.011 0.000 0.786 166 K N -0.120 120.276 120.400 -0.007 0.000 2.440 166 K HA 0.381 4.701 4.320 0.000 0.000 0.252 166 K C -0.058 176.539 176.600 -0.006 0.000 1.044 166 K CA -0.978 55.306 56.287 -0.006 0.000 0.962 166 K CB -0.122 32.377 32.500 -0.003 0.000 1.269 166 K HN -0.296 nan 8.250 nan 0.000 0.505 167 L N -0.909 120.312 121.223 -0.005 0.000 0.809 167 L HA -0.231 4.109 4.340 0.000 0.000 0.364 167 L C -0.476 176.389 176.870 -0.009 0.000 1.004 167 L CA 0.520 55.357 54.840 -0.005 0.000 1.222 167 L CB -0.945 41.112 42.059 -0.004 0.000 0.271 167 L HN 0.942 nan 8.230 nan 0.000 0.176 168 A N 3.768 126.582 122.820 -0.009 0.000 2.363 168 A HA 0.658 4.978 4.320 0.000 0.000 0.270 168 A C 0.757 178.331 177.584 -0.017 0.000 1.121 168 A CA 0.239 52.268 52.037 -0.012 0.000 0.800 168 A CB 0.128 19.122 19.000 -0.011 0.000 1.052 168 A HN 1.093 nan 8.150 nan 0.000 0.493 169 N N -0.463 118.224 118.700 -0.021 0.000 2.696 169 N HA -0.133 4.607 4.740 0.000 0.000 0.256 169 N C -0.757 174.733 175.510 -0.033 0.000 1.031 169 N CA 1.327 54.361 53.050 -0.028 0.000 0.730 169 N CB -1.755 36.715 38.487 -0.029 0.000 0.894 169 N HN 0.805 nan 8.380 nan 0.000 0.544 170 V N -0.972 118.923 119.914 -0.031 0.000 2.932 170 V HA 0.679 4.800 4.120 0.000 0.000 0.307 170 V C -0.103 175.969 176.094 -0.037 0.000 1.147 170 V CA -1.091 61.187 62.300 -0.036 0.000 0.951 170 V CB 2.546 34.353 31.823 -0.026 0.000 1.031 170 V HN 0.343 nan 8.190 nan 0.000 0.426 171 Q N 2.707 122.479 119.800 -0.047 0.000 2.379 171 Q HA 0.809 5.149 4.340 0.000 0.000 0.278 171 Q C -1.559 174.409 176.000 -0.053 0.000 1.068 171 Q CA -0.991 54.785 55.803 -0.046 0.000 0.816 171 Q CB 2.956 31.664 28.738 -0.049 0.000 1.387 171 Q HN 0.636 nan 8.270 nan 0.000 0.413 172 L N 2.209 123.405 121.223 -0.045 0.000 2.305 172 L HA 0.486 4.826 4.340 0.000 0.000 0.281 172 L C -1.409 175.424 176.870 -0.062 0.000 1.085 172 L CA -0.566 54.245 54.840 -0.049 0.000 0.813 172 L CB 1.302 43.344 42.059 -0.029 0.000 1.157 172 L HN 0.733 nan 8.230 nan 0.000 0.436 173 L N 5.340 126.509 121.223 -0.090 0.000 2.295 173 L HA 0.469 4.809 4.340 0.000 0.000 0.281 173 L C -0.906 175.907 176.870 -0.095 0.000 1.018 173 L CA 0.024 54.807 54.840 -0.094 0.000 0.841 173 L CB 0.865 42.850 42.059 -0.123 0.000 1.218 173 L HN 0.673 nan 8.230 nan 0.000 0.424 174 D N 3.747 124.115 120.400 -0.053 0.000 2.499 174 D HA 0.183 4.823 4.640 0.000 0.000 0.225 174 D C -0.577 175.710 176.300 -0.021 0.000 1.124 174 D CA -0.136 53.848 54.000 -0.027 0.000 0.938 174 D CB 0.635 41.432 40.800 -0.005 0.000 1.014 174 D HN 0.574 nan 8.370 nan 0.000 0.517 175 T N 2.699 117.237 114.554 -0.028 0.000 2.916 175 T HA 0.142 4.493 4.350 0.000 0.000 0.303 175 T C -0.088 174.620 174.700 0.012 0.000 1.025 175 T CA -0.004 62.088 62.100 -0.013 0.000 1.142 175 T CB 0.777 69.644 68.868 -0.001 0.000 0.947 175 T HN 0.286 nan 8.240 nan 0.000 0.544 176 D N 1.207 121.590 120.400 -0.029 0.000 2.386 176 D HA 0.443 5.083 4.640 0.000 0.000 0.247 176 D C 0.390 176.582 176.300 -0.179 0.000 1.336 176 D CA -0.206 53.752 54.000 -0.069 0.000 0.976 176 D CB 0.669 41.463 40.800 -0.009 0.000 1.257 176 D HN 0.636 nan 8.370 nan 0.000 0.570 177 G N 1.073 109.647 108.800 -0.377 0.000 2.667 177 G HA2 0.391 4.352 3.960 0.000 0.000 0.250 177 G HA3 0.391 4.352 3.960 0.000 0.000 0.250 177 G C 0.918 175.460 174.900 -0.597 0.000 1.212 177 G CA -0.490 44.276 45.100 -0.557 0.000 0.874 177 G HN 0.458 nan 8.290 nan 0.000 0.561 178 G N -0.575 107.985 108.800 -0.400 0.000 3.353 178 G HA2 0.227 4.187 3.960 0.000 0.000 0.247 178 G HA3 0.227 4.187 3.960 0.000 0.000 0.247 178 G C 0.730 175.612 174.900 -0.029 0.000 1.025 178 G CA -0.385 44.600 45.100 -0.191 0.000 1.863 178 G HN 0.507 nan 8.290 nan 0.000 0.635 179 F N 0.004 119.997 119.950 0.071 0.000 2.234 179 F HA -0.004 4.523 4.527 0.000 0.000 0.299 179 F C 1.128 176.995 175.800 0.112 0.000 1.087 179 F CA 0.136 58.191 58.000 0.092 0.000 1.340 179 F CB 0.318 39.357 39.000 0.065 0.000 1.031 179 F HN 0.020 nan 8.300 nan 0.000 0.500 180 V N -0.412 119.649 119.914 0.246 0.000 2.435 180 V HA 0.248 4.368 4.120 0.000 0.000 0.290 180 V C -0.324 175.861 176.094 0.152 0.000 1.030 180 V CA -1.022 61.387 62.300 0.182 0.000 0.881 180 V CB 1.073 32.965 31.823 0.115 0.000 0.983 180 V HN -0.024 nan 8.190 nan 0.000 0.445 181 H N 1.805 120.901 119.070 0.044 0.000 2.417 181 H HA 0.340 4.896 4.556 0.000 0.000 0.325 181 H C 1.555 176.892 175.328 0.015 0.000 1.549 181 H CA 0.459 56.521 56.048 0.025 0.000 1.476 181 H CB 0.850 30.625 29.762 0.021 0.000 1.732 181 H HN 0.637 nan 8.280 nan 0.000 0.695 182 S N -0.055 115.703 115.700 0.097 0.000 2.356 182 S HA -0.175 4.295 4.470 0.000 0.000 0.223 182 S C 1.338 175.974 174.600 0.060 0.000 1.032 182 S CA 1.481 59.709 58.200 0.047 0.000 1.005 182 S CB -0.300 62.925 63.200 0.041 0.000 0.867 182 S HN 0.817 nan 8.310 nan 0.000 0.449 183 D N 1.000 121.450 120.400 0.083 0.000 2.392 183 D HA 0.096 4.736 4.640 0.000 0.000 0.228 183 D C 1.234 177.556 176.300 0.038 0.000 1.003 183 D CA 0.818 54.846 54.000 0.048 0.000 0.917 183 D CB -0.946 39.877 40.800 0.037 0.000 0.890 183 D HN 0.468 nan 8.370 nan 0.000 0.532 184 G N -0.612 108.222 108.800 0.057 0.000 2.143 184 G HA2 -0.119 3.841 3.960 0.000 0.000 0.248 184 G HA3 -0.119 3.841 3.960 0.000 0.000 0.248 184 G C 0.339 175.259 174.900 0.033 0.000 0.991 184 G CA 0.217 45.343 45.100 0.043 0.000 0.689 184 G HN 0.869 nan 8.290 nan 0.000 0.522 185 A N -0.189 122.657 122.820 0.043 0.000 2.306 185 A HA 0.799 5.119 4.320 0.000 0.000 0.314 185 A C 0.336 177.955 177.584 0.059 0.000 1.164 185 A CA -0.576 51.465 52.037 0.008 0.000 0.822 185 A CB 0.721 19.708 19.000 -0.023 0.000 1.130 185 A HN 0.671 nan 8.150 nan 0.000 0.496 186 I N 2.070 122.668 120.570 0.046 0.000 2.304 186 I HA 0.147 4.317 4.170 0.000 0.000 0.291 186 I C 0.791 177.011 176.117 0.172 0.000 1.018 186 I CA -0.113 61.267 61.300 0.134 0.000 1.260 186 I CB 1.502 39.588 38.000 0.143 0.000 1.390 186 I HN 0.617 nan 8.210 nan 0.000 0.475 187 S N 4.951 120.734 115.700 0.139 0.000 2.531 187 S HA 0.019 4.489 4.470 0.000 0.000 0.279 187 S C 1.290 175.985 174.600 0.160 0.000 1.305 187 S CA -0.888 57.359 58.200 0.079 0.000 1.058 187 S CB 0.480 63.650 63.200 -0.050 0.000 0.899 187 S HN 0.867 nan 8.310 nan 0.000 0.493 188 C N 5.032 124.433 119.300 0.169 0.000 2.485 188 C HA 0.141 4.601 4.460 0.000 0.000 0.283 188 C C 1.616 176.756 174.990 0.249 0.000 1.478 188 C CA -0.084 58.987 59.018 0.088 0.000 1.741 188 C CB -2.005 25.736 27.740 0.002 0.000 1.675 188 C HN 0.914 nan 8.230 nan 0.000 0.573 189 H N 0.271 119.401 119.070 0.100 0.000 2.551 189 H HA 0.147 4.703 4.556 0.000 0.000 0.266 189 H C 1.367 176.770 175.328 0.125 0.000 0.977 189 H CA 1.053 57.163 56.048 0.103 0.000 1.163 189 H CB -0.212 29.603 29.762 0.088 0.000 1.381 189 H HN 0.626 nan 8.280 nan 0.000 0.581 190 D N -0.863 119.678 120.400 0.235 0.000 2.482 190 D HA 0.136 4.776 4.640 0.000 0.000 0.251 190 D C 0.053 176.367 176.300 0.023 0.000 1.073 190 D CA 0.245 54.367 54.000 0.202 0.000 0.892 190 D CB 1.094 42.098 40.800 0.341 0.000 1.202 190 D HN 0.186 nan 8.370 nan 0.000 0.496 191 M N 1.263 120.855 119.600 -0.014 0.000 2.031 191 M HA 0.151 4.631 4.480 0.000 0.000 0.273 191 M C -0.055 176.084 176.300 -0.268 0.000 0.904 191 M CA -0.613 54.573 55.300 -0.190 0.000 0.963 191 M CB 1.691 34.175 32.600 -0.192 0.000 1.707 191 M HN -0.158 nan 8.290 nan 0.000 0.427 192 F N 0.685 120.563 119.950 -0.119 0.000 2.451 192 F HA 0.008 4.535 4.527 0.000 0.000 0.299 192 F C 1.112 176.694 175.800 -0.365 0.000 1.101 192 F CA 0.861 58.758 58.000 -0.172 0.000 1.436 192 F CB -0.247 38.731 39.000 -0.036 0.000 1.074 192 F HN 0.494 nan 8.300 nan 0.000 0.553 193 D N -1.276 118.761 120.400 -0.606 0.000 2.620 193 D HA 0.028 4.669 4.640 0.000 0.000 0.260 193 D C 0.188 176.228 176.300 -0.434 0.000 1.367 193 D CA -0.696 53.011 54.000 -0.488 0.000 0.805 193 D CB -1.299 39.417 40.800 -0.141 0.000 1.096 193 D HN 0.372 nan 8.370 nan 0.000 0.488 194 F N -0.292 119.576 119.950 -0.137 0.000 3.074 194 F HA -0.284 4.244 4.527 0.000 0.000 0.289 194 F C 0.714 176.401 175.800 -0.187 0.000 0.863 194 F CA 0.545 58.467 58.000 -0.130 0.000 1.121 194 F CB -1.655 37.305 39.000 -0.066 0.000 1.169 194 F HN 0.305 nan 8.300 nan 0.000 0.570 195 L N -1.833 119.266 121.223 -0.206 0.000 1.768 195 L HA 0.387 4.727 4.340 0.000 0.000 0.178 195 L C 0.373 176.962 176.870 -0.468 0.000 1.256 195 L CA 0.469 55.127 54.840 -0.303 0.000 1.175 195 L CB 0.268 42.143 42.059 -0.307 0.000 2.460 195 L HN 0.059 nan 8.230 nan 0.000 0.499 196 H N 0.941 119.741 119.070 -0.450 0.000 2.487 196 H HA 0.606 5.163 4.556 0.000 0.000 0.333 196 H C -0.647 174.376 175.328 -0.507 0.000 1.114 196 H CA -0.282 55.499 56.048 -0.445 0.000 1.310 196 H CB 1.079 30.551 29.762 -0.484 0.000 1.462 196 H HN 0.127 nan 8.280 nan 0.000 0.516 197 L N 2.050 123.170 121.223 -0.171 0.000 2.418 197 L HA 0.224 4.564 4.340 0.000 0.000 0.265 197 L C 0.851 177.815 176.870 0.156 0.000 1.143 197 L CA -0.418 54.286 54.840 -0.227 0.000 0.809 197 L CB 0.881 42.514 42.059 -0.710 0.000 1.124 197 L HN 0.762 nan 8.230 nan 0.000 0.456 198 T N -1.475 113.164 114.554 0.141 0.000 2.849 198 T HA 0.288 4.639 4.350 0.000 0.000 0.276 198 T C 1.263 175.879 174.700 -0.142 0.000 0.971 198 T CA -0.220 62.013 62.100 0.222 0.000 0.949 198 T CB 1.178 70.192 68.868 0.243 0.000 1.093 198 T HN 0.660 nan 8.240 nan 0.000 0.545 199 G N 0.268 108.956 108.800 -0.187 0.000 2.529 199 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 199 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 199 G C 1.636 176.524 174.900 -0.020 0.000 1.177 199 G CA 0.896 45.860 45.100 -0.226 0.000 0.773 199 G HN 1.036 nan 8.290 nan 0.000 0.573 200 G N 0.900 109.736 108.800 0.059 0.000 2.529 200 G HA2 -0.049 3.911 3.960 0.000 0.000 0.219 200 G HA3 -0.049 3.911 3.960 0.000 0.000 0.219 200 G C 1.831 176.815 174.900 0.141 0.000 1.177 200 G CA 1.572 46.733 45.100 0.101 0.000 0.773 200 G HN 0.714 nan 8.290 nan 0.000 0.573 201 G N -0.048 108.844 108.800 0.153 0.000 2.514 201 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 201 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 201 G C 1.630 176.639 174.900 0.180 0.000 1.198 201 G CA 1.105 46.339 45.100 0.223 0.000 0.780 201 G HN 0.470 nan 8.290 nan 0.000 0.565 202 Y N 1.349 121.706 120.300 0.096 0.000 2.193 202 Y HA -0.125 4.425 4.550 0.000 0.000 0.285 202 Y C 3.205 179.195 175.900 0.151 0.000 1.166 202 Y CA 1.102 59.284 58.100 0.137 0.000 1.181 202 Y CB -0.143 38.329 38.460 0.020 0.000 0.976 202 Y HN 0.289 nan 8.280 nan 0.000 0.520 203 A N -0.031 122.923 122.820 0.225 0.000 1.933 203 A HA -0.240 4.080 4.320 0.000 0.000 0.218 203 A C 2.105 179.765 177.584 0.126 0.000 1.175 203 A CA 1.904 54.027 52.037 0.144 0.000 0.628 203 A CB -0.512 18.544 19.000 0.093 0.000 0.814 203 A HN 0.411 nan 8.150 nan 0.000 0.444 204 K N -0.720 119.756 120.400 0.127 0.000 2.097 204 K HA -0.075 4.245 4.320 0.000 0.000 0.206 204 K C 1.630 178.283 176.600 0.087 0.000 1.049 204 K CA 1.299 57.620 56.287 0.057 0.000 0.933 204 K CB -0.157 32.320 32.500 -0.038 0.000 0.717 204 K HN 0.379 nan 8.250 nan 0.000 0.442 205 I N 0.302 120.986 120.570 0.190 0.000 2.480 205 I HA -0.195 3.975 4.170 0.000 0.000 0.251 205 I C 2.062 178.306 176.117 0.211 0.000 1.124 205 I CA 0.968 62.387 61.300 0.198 0.000 1.444 205 I CB -0.861 37.310 38.000 0.284 0.000 1.098 205 I HN 0.200 nan 8.210 nan 0.000 0.428 206 C N 0.165 119.630 119.300 0.275 0.000 2.505 206 C HA -0.015 4.446 4.460 0.000 0.000 0.279 206 C C 2.699 177.837 174.990 0.247 0.000 1.316 206 C CA -0.155 59.070 59.018 0.345 0.000 1.720 206 C CB -0.445 27.487 27.740 0.320 0.000 2.050 206 C HN 0.427 nan 8.230 nan 0.000 0.493 207 K N 1.272 121.753 120.400 0.136 0.000 2.013 207 K HA -0.224 4.096 4.320 0.000 0.000 0.225 207 K C -0.457 176.227 176.600 0.141 0.000 1.056 207 K CA 2.562 58.910 56.287 0.102 0.000 0.971 207 K CB -1.579 30.956 32.500 0.059 0.000 0.731 207 K HN 0.313 nan 8.250 nan 0.000 0.450 208 P HA -0.189 nan 4.420 nan 0.000 0.215 208 P C 1.746 179.098 177.300 0.087 0.000 1.157 208 P CA 1.098 64.240 63.100 0.070 0.000 0.868 208 P CB -0.192 31.527 31.700 0.032 0.000 0.788 209 L N -0.098 121.201 121.223 0.126 0.000 1.990 209 L HA -0.214 4.126 4.340 0.000 0.000 0.213 209 L C 2.773 179.764 176.870 0.202 0.000 1.072 209 L CA 1.995 56.912 54.840 0.128 0.000 0.755 209 L CB -1.881 40.300 42.059 0.204 0.000 0.889 209 L HN 0.093 nan 8.230 nan 0.000 0.432 210 H N -0.405 118.838 119.070 0.287 0.000 2.293 210 H HA -0.226 4.330 4.556 0.000 0.000 0.300 210 H C 2.135 177.545 175.328 0.137 0.000 1.082 210 H CA 1.992 58.240 56.048 0.334 0.000 1.308 210 H CB -0.020 29.865 29.762 0.206 0.000 1.375 210 H HN 0.635 nan 8.280 nan 0.000 0.495 211 E N 0.261 120.500 120.200 0.065 0.000 2.097 211 E HA -0.204 4.147 4.350 0.000 0.000 0.196 211 E C 2.446 178.997 176.600 -0.082 0.000 1.000 211 E CA 1.475 57.855 56.400 -0.034 0.000 0.804 211 E CB -0.147 29.580 29.700 0.044 0.000 0.740 211 E HN 0.430 nan 8.360 nan 0.000 0.454 212 L N 0.741 121.935 121.223 -0.049 0.000 2.044 212 L HA -0.054 4.287 4.340 0.000 0.000 0.205 212 L C 2.229 179.041 176.870 -0.096 0.000 1.075 212 L CA 1.388 56.188 54.840 -0.066 0.000 0.747 212 L CB -0.357 41.666 42.059 -0.059 0.000 0.903 212 L HN 0.204 nan 8.230 nan 0.000 0.435 213 I N -0.685 119.821 120.570 -0.107 0.000 2.118 213 I HA -0.377 3.793 4.170 0.000 0.000 0.241 213 I C 2.555 178.595 176.117 -0.129 0.000 1.070 213 I CA 1.780 63.007 61.300 -0.122 0.000 1.327 213 I CB -0.476 37.461 38.000 -0.106 0.000 1.034 213 I HN 0.318 nan 8.210 nan 0.000 0.405 214 M N -0.162 119.316 119.600 -0.203 0.000 2.116 214 M HA -0.338 4.142 4.480 0.000 0.000 0.255 214 M C 2.350 178.585 176.300 -0.109 0.000 1.075 214 M CA 1.992 57.179 55.300 -0.188 0.000 1.087 214 M CB -1.167 31.252 32.600 -0.301 0.000 1.340 214 M HN 0.375 nan 8.290 nan 0.000 0.402 215 Q N 0.290 120.030 119.800 -0.099 0.000 1.985 215 Q HA -0.212 4.128 4.340 0.000 0.000 0.207 215 Q C 2.020 177.984 176.000 -0.060 0.000 0.996 215 Q CA 1.632 57.394 55.803 -0.068 0.000 0.851 215 Q CB -0.131 28.569 28.738 -0.064 0.000 0.921 215 Q HN 0.285 nan 8.270 nan 0.000 0.418 216 L N 0.302 121.484 121.223 -0.068 0.000 2.081 216 L HA -0.209 4.131 4.340 0.000 0.000 0.212 216 L C 2.172 179.010 176.870 -0.054 0.000 1.080 216 L CA 1.601 56.403 54.840 -0.063 0.000 0.754 216 L CB -0.978 41.035 42.059 -0.078 0.000 0.893 216 L HN 0.381 nan 8.230 nan 0.000 0.433 217 L N -0.657 120.533 121.223 -0.055 0.000 2.095 217 L HA -0.125 4.215 4.340 0.000 0.000 0.204 217 L C 2.685 179.536 176.870 -0.031 0.000 1.080 217 L CA 1.237 56.053 54.840 -0.039 0.000 0.759 217 L CB -0.730 41.309 42.059 -0.033 0.000 0.914 217 L HN 0.331 nan 8.230 nan 0.000 0.439 218 E N 0.536 120.716 120.200 -0.034 0.000 2.472 218 E HA -0.139 4.211 4.350 0.000 0.000 0.200 218 E C 1.920 178.506 176.600 -0.024 0.000 1.046 218 E CA 1.178 57.563 56.400 -0.026 0.000 0.871 218 E CB -1.005 28.680 29.700 -0.026 0.000 0.806 218 E HN 0.665 nan 8.360 nan 0.000 0.533 219 E N 0.359 120.542 120.200 -0.029 0.000 2.031 219 E HA 0.017 4.367 4.350 0.000 0.000 0.193 219 E C 1.456 178.043 176.600 -0.022 0.000 0.994 219 E CA 1.390 57.775 56.400 -0.026 0.000 0.800 219 E CB -0.385 29.297 29.700 -0.030 0.000 0.752 219 E HN 0.636 nan 8.360 nan 0.000 0.447 220 T N -0.620 113.921 114.554 -0.022 0.000 3.109 220 T HA 0.520 4.870 4.350 0.000 0.000 0.311 220 T C -2.585 172.104 174.700 -0.018 0.000 1.011 220 T CA -0.589 61.500 62.100 -0.019 0.000 1.026 220 T CB 2.320 71.176 68.868 -0.019 0.000 1.047 220 T HN 0.192 nan 8.240 nan 0.000 0.448 221 P HA 0.327 nan 4.420 nan 0.000 0.291 221 P C -0.154 177.137 177.300 -0.015 0.000 1.341 221 P CA -0.072 63.020 63.100 -0.014 0.000 0.999 221 P CB 0.854 32.548 31.700 -0.010 0.000 1.501 222 E N 1.196 121.388 120.200 -0.014 0.000 2.079 222 E HA 0.397 4.747 4.350 0.000 0.000 0.252 222 E C 0.032 176.623 176.600 -0.015 0.000 0.992 222 E CA 0.022 56.413 56.400 -0.014 0.000 0.829 222 E CB 0.534 30.227 29.700 -0.012 0.000 1.158 222 E HN 0.296 nan 8.360 nan 0.000 0.435 223 E N 0.000 120.189 120.200 -0.018 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 223 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440