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 1xt4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 V N 3.361 123.239 119.914 -0.060 0.000 2.405 3 V HA 0.160 4.280 4.120 -0.000 0.000 0.264 3 V C 1.092 177.136 176.094 -0.083 0.000 1.048 3 V CA 0.134 62.367 62.300 -0.111 0.000 0.966 3 V CB 0.698 32.422 31.823 -0.166 0.000 1.015 3 V HN 0.881 nan 8.190 nan 0.000 0.477 4 K N 3.400 123.750 120.400 -0.083 0.000 2.262 4 K HA 0.379 4.699 4.320 -0.000 0.000 0.200 4 K C 0.540 177.105 176.600 -0.058 0.000 1.049 4 K CA 0.886 57.139 56.287 -0.057 0.000 0.979 4 K CB 0.682 33.153 32.500 -0.048 0.000 0.773 4 K HN 0.728 nan 8.250 nan 0.000 0.474 5 A N 0.418 123.185 122.820 -0.089 0.000 2.589 5 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 5 A C -1.777 175.730 177.584 -0.127 0.000 1.062 5 A CA -0.428 51.564 52.037 -0.075 0.000 0.686 5 A CB 1.765 20.733 19.000 -0.053 0.000 1.282 5 A HN 0.068 nan 8.150 nan 0.000 0.404 6 A N 1.475 124.250 122.820 -0.075 0.000 2.540 6 A HA 0.905 5.225 4.320 -0.000 0.000 0.297 6 A C -0.695 176.942 177.584 0.088 0.000 1.056 6 A CA -0.368 51.626 52.037 -0.071 0.000 0.700 6 A CB 1.269 20.139 19.000 -0.216 0.000 1.280 6 A HN 1.851 nan 8.150 nan 0.000 0.398 7 R N 0.568 121.160 120.500 0.152 0.000 2.643 7 R HA 0.797 5.137 4.340 -0.000 0.000 0.269 7 R C -1.499 174.947 176.300 0.243 0.000 1.037 7 R CA -0.808 55.398 56.100 0.177 0.000 0.894 7 R CB 1.286 31.633 30.300 0.077 0.000 1.238 7 R HN 1.466 nan 8.270 nan 0.000 0.459 8 Y N -0.900 119.415 120.300 0.025 0.000 2.609 8 Y HA 0.865 5.415 4.550 -0.000 0.000 0.336 8 Y C -0.583 175.275 175.900 -0.069 0.000 1.129 8 Y CA -0.269 57.829 58.100 -0.004 0.000 1.040 8 Y CB 1.529 39.994 38.460 0.008 0.000 1.310 8 Y HN 1.100 nan 8.280 nan 0.000 0.460 9 G N 1.720 110.291 108.800 -0.382 0.000 2.392 9 G HA2 0.406 4.366 3.960 -0.000 0.000 0.260 9 G HA3 0.406 4.366 3.960 -0.000 0.000 0.260 9 G C -2.158 172.628 174.900 -0.190 0.000 1.226 9 G CA -1.085 43.743 45.100 -0.453 0.000 0.913 9 G HN 0.614 nan 8.290 nan 0.000 0.483 10 K N 0.488 120.777 120.400 -0.186 0.000 2.345 10 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 10 K C -1.570 174.980 176.600 -0.084 0.000 0.934 10 K CA -0.660 55.565 56.287 -0.105 0.000 0.801 10 K CB 1.849 34.289 32.500 -0.099 0.000 1.137 10 K HN 0.506 nan 8.250 nan 0.000 0.424 11 D N 1.723 122.095 120.400 -0.047 0.000 2.350 11 D HA 0.406 5.046 4.640 -0.000 0.000 0.238 11 D C -0.586 175.709 176.300 -0.007 0.000 0.989 11 D CA 0.107 54.090 54.000 -0.029 0.000 0.921 11 D CB 0.815 41.603 40.800 -0.020 0.000 1.297 11 D HN 0.626 nan 8.370 nan 0.000 0.490 12 N N 0.646 119.351 118.700 0.008 0.000 2.735 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 12 N C -0.882 174.654 175.510 0.045 0.000 1.083 12 N CA 0.384 53.452 53.050 0.031 0.000 0.703 12 N CB -1.289 37.214 38.487 0.027 0.000 1.005 12 N HN 0.150 nan 8.380 nan 0.000 0.550 13 V N 1.389 121.327 119.914 0.040 0.000 2.372 13 V HA 0.145 4.265 4.120 -0.000 0.000 0.261 13 V C 1.189 177.352 176.094 0.116 0.000 1.055 13 V CA -0.235 62.098 62.300 0.056 0.000 0.930 13 V CB 0.698 32.508 31.823 -0.021 0.000 1.031 13 V HN 0.069 nan 8.190 nan 0.000 0.479 14 R N 3.610 124.200 120.500 0.150 0.000 2.340 14 R HA 0.651 4.991 4.340 -0.000 0.000 0.300 14 R C -0.982 175.461 176.300 0.237 0.000 1.069 14 R CA -0.379 55.823 56.100 0.171 0.000 0.984 14 R CB 1.522 31.897 30.300 0.124 0.000 1.003 14 R HN 0.505 nan 8.270 nan 0.000 0.459 15 V N 3.785 123.842 119.914 0.239 0.000 2.760 15 V HA 0.287 4.406 4.120 -0.000 0.000 0.309 15 V C -1.343 174.908 176.094 0.263 0.000 1.077 15 V CA -0.974 61.482 62.300 0.261 0.000 0.910 15 V CB 1.780 33.738 31.823 0.225 0.000 1.008 15 V HN 0.677 nan 8.190 nan 0.000 0.424 16 Y N 3.946 124.293 120.300 0.079 0.000 2.409 16 Y HA 0.752 5.302 4.550 -0.000 0.000 0.343 16 Y C -0.548 175.365 175.900 0.022 0.000 0.973 16 Y CA -0.828 57.306 58.100 0.057 0.000 1.064 16 Y CB 1.779 40.254 38.460 0.025 0.000 1.207 16 Y HN 0.624 nan 8.280 nan 0.000 0.452 17 K N 5.682 125.834 120.400 -0.413 0.000 2.482 17 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 17 K C -2.229 174.063 176.600 -0.513 0.000 0.936 17 K CA -0.926 55.175 56.287 -0.311 0.000 0.791 17 K CB 2.195 34.619 32.500 -0.128 0.000 1.213 17 K HN 0.621 nan 8.250 nan 0.000 0.428 18 V N 4.550 124.271 119.914 -0.321 0.000 2.483 18 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 18 V C -1.066 175.029 176.094 0.002 0.000 1.035 18 V CA -0.414 61.759 62.300 -0.212 0.000 0.896 18 V CB 1.413 33.192 31.823 -0.073 0.000 0.986 18 V HN 0.872 nan 8.190 nan 0.000 0.447 19 H N 6.111 125.165 119.070 -0.027 0.000 2.481 19 H HA 0.504 5.060 4.556 -0.000 0.000 0.333 19 H C -0.974 174.370 175.328 0.027 0.000 1.066 19 H CA -0.727 55.340 56.048 0.032 0.000 1.209 19 H CB 1.463 31.291 29.762 0.111 0.000 1.445 19 H HN 0.660 nan 8.280 nan 0.000 0.488 20 K N 4.258 124.395 120.400 -0.439 0.000 2.367 20 K HA 0.104 4.424 4.320 -0.000 0.000 0.263 20 K C -0.891 175.503 176.600 -0.344 0.000 1.000 20 K CA -0.773 55.362 56.287 -0.252 0.000 0.891 20 K CB 1.297 33.714 32.500 -0.138 0.000 1.117 20 K HN 0.492 nan 8.250 nan 0.000 0.443 21 D N 3.245 123.574 120.400 -0.120 0.000 2.344 21 D HA -0.026 4.614 4.640 -0.000 0.000 0.253 21 D C 0.936 177.226 176.300 -0.018 0.000 1.255 21 D CA 0.078 54.072 54.000 -0.010 0.000 0.894 21 D CB 0.808 41.676 40.800 0.114 0.000 1.067 21 D HN 0.535 nan 8.370 nan 0.000 0.492 22 E N 2.598 122.777 120.200 -0.036 0.000 2.153 22 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 22 E C 1.053 177.651 176.600 -0.003 0.000 0.988 22 E CA 0.882 57.268 56.400 -0.022 0.000 0.811 22 E CB 0.062 29.747 29.700 -0.026 0.000 0.746 22 E HN 0.287 nan 8.360 nan 0.000 0.466 23 K N 1.201 121.606 120.400 0.008 0.000 1.969 23 K HA -0.129 4.191 4.320 -0.000 0.000 0.220 23 K C 2.554 179.162 176.600 0.013 0.000 1.040 23 K CA 2.188 58.483 56.287 0.013 0.000 0.981 23 K CB -1.061 31.452 32.500 0.022 0.000 0.746 23 K HN 0.306 nan 8.250 nan 0.000 0.444 24 T N -2.167 112.400 114.554 0.022 0.000 3.007 24 T HA 0.028 4.378 4.350 -0.000 0.000 0.270 24 T C 1.606 176.314 174.700 0.014 0.000 1.107 24 T CA 1.008 63.119 62.100 0.018 0.000 1.118 24 T CB -0.538 68.347 68.868 0.027 0.000 0.889 24 T HN 0.505 nan 8.240 nan 0.000 0.506 25 G N 0.434 109.246 108.800 0.020 0.000 2.184 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 25 G C 0.130 175.061 174.900 0.052 0.000 0.975 25 G CA 0.086 45.202 45.100 0.027 0.000 0.642 25 G HN 0.769 nan 8.290 nan 0.000 0.536 26 V N 1.723 121.670 119.914 0.055 0.000 2.555 26 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 26 V C 0.649 176.826 176.094 0.138 0.000 1.044 26 V CA 0.239 62.587 62.300 0.080 0.000 1.026 26 V CB 1.380 33.243 31.823 0.066 0.000 0.981 26 V HN 0.471 nan 8.190 nan 0.000 0.480 27 Q N 2.778 122.690 119.800 0.187 0.000 2.309 27 Q HA 0.608 4.948 4.340 -0.000 0.000 0.264 27 Q C -0.786 175.403 176.000 0.315 0.000 1.008 27 Q CA -0.593 55.347 55.803 0.228 0.000 0.853 27 Q CB 2.317 31.194 28.738 0.233 0.000 1.314 27 Q HN 0.742 nan 8.270 nan 0.000 0.448 28 T N 1.024 115.683 114.554 0.173 0.000 2.879 28 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 28 T C -0.416 174.012 174.700 -0.452 0.000 0.993 28 T CA -0.702 61.361 62.100 -0.062 0.000 0.975 28 T CB 1.322 70.139 68.868 -0.084 0.000 0.981 28 T HN 0.470 nan 8.240 nan 0.000 0.439 29 V N 1.047 120.430 119.914 -0.886 0.000 2.769 29 V HA 0.845 4.964 4.120 -0.000 0.000 0.312 29 V C -1.723 173.760 176.094 -1.019 0.000 1.058 29 V CA -0.944 60.775 62.300 -0.969 0.000 0.952 29 V CB 1.220 32.419 31.823 -1.040 0.000 1.019 29 V HN 0.805 nan 8.190 nan 0.000 0.445 30 Y N 1.111 121.158 120.300 -0.423 0.000 2.406 30 Y HA 0.714 5.264 4.550 -0.000 0.000 0.340 30 Y C -0.052 175.783 175.900 -0.109 0.000 0.975 30 Y CA -0.566 57.413 58.100 -0.203 0.000 1.056 30 Y CB 2.093 40.415 38.460 -0.230 0.000 1.210 30 Y HN 0.872 nan 8.280 nan 0.000 0.448 31 E N 5.339 125.684 120.200 0.242 0.000 2.256 31 E HA 0.727 5.077 4.350 -0.000 0.000 0.268 31 E C -1.221 175.559 176.600 0.300 0.000 0.877 31 E CA -0.802 55.798 56.400 0.334 0.000 0.757 31 E CB 1.457 31.499 29.700 0.571 0.000 1.183 31 E HN 0.749 nan 8.360 nan 0.000 0.418 32 M N 0.583 120.354 119.600 0.285 0.000 2.683 32 M HA 0.589 5.069 4.480 -0.000 0.000 0.274 32 M C -1.393 175.063 176.300 0.260 0.000 1.272 32 M CA -0.805 54.621 55.300 0.211 0.000 0.833 32 M CB 2.299 34.937 32.600 0.063 0.000 1.708 32 M HN 0.207 nan 8.290 nan 0.000 0.463 33 T N 1.471 116.138 114.554 0.188 0.000 2.812 33 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 33 T C -0.835 173.920 174.700 0.091 0.000 0.990 33 T CA -0.530 61.680 62.100 0.182 0.000 0.960 33 T CB 1.893 70.908 68.868 0.246 0.000 0.948 33 T HN 0.500 nan 8.240 nan 0.000 0.438 34 V N 2.130 122.094 119.914 0.083 0.000 2.555 34 V HA 0.622 4.742 4.120 -0.000 0.000 0.302 34 V C -0.209 175.892 176.094 0.010 0.000 1.038 34 V CA -0.869 61.463 62.300 0.053 0.000 0.887 34 V CB 1.821 33.697 31.823 0.089 0.000 0.991 34 V HN 1.084 nan 8.190 nan 0.000 0.434 35 C N 5.150 124.440 119.300 -0.016 0.000 2.408 35 C HA 0.872 5.332 4.460 -0.000 0.000 0.321 35 C C -0.668 174.273 174.990 -0.081 0.000 1.245 35 C CA -0.139 58.851 59.018 -0.047 0.000 1.523 35 C CB 0.791 28.506 27.740 -0.041 0.000 2.178 35 C HN 0.732 nan 8.230 nan 0.000 0.488 36 V N 7.320 127.154 119.914 -0.135 0.000 2.525 36 V HA 0.494 4.614 4.120 -0.000 0.000 0.299 36 V C -0.529 175.395 176.094 -0.282 0.000 1.034 36 V CA -0.303 61.867 62.300 -0.216 0.000 0.863 36 V CB 1.559 33.195 31.823 -0.312 0.000 0.999 36 V HN 0.800 nan 8.190 nan 0.000 0.423 37 L N 5.820 126.904 121.223 -0.231 0.000 2.341 37 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 37 L C -0.724 175.990 176.870 -0.261 0.000 1.005 37 L CA -0.491 54.207 54.840 -0.237 0.000 0.818 37 L CB 1.967 43.977 42.059 -0.081 0.000 1.259 37 L HN 0.408 nan 8.230 nan 0.000 0.418 38 L N 2.451 123.428 121.223 -0.410 0.000 2.334 38 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 38 L C -0.358 176.457 176.870 -0.092 0.000 1.020 38 L CA -0.654 53.988 54.840 -0.329 0.000 0.812 38 L CB 2.014 43.778 42.059 -0.492 0.000 1.264 38 L HN 0.600 nan 8.230 nan 0.000 0.439 39 E N 0.017 120.196 120.200 -0.036 0.000 2.369 39 E HA 0.791 5.141 4.350 -0.000 0.000 0.270 39 E C -0.421 176.183 176.600 0.007 0.000 0.909 39 E CA -0.666 55.770 56.400 0.060 0.000 0.775 39 E CB 2.827 32.594 29.700 0.112 0.000 1.270 39 E HN 0.767 nan 8.360 nan 0.000 0.445 40 G N 0.741 109.572 108.800 0.051 0.000 2.512 40 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.181 40 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.181 40 G C -1.289 173.677 174.900 0.109 0.000 1.173 40 G CA -0.839 44.263 45.100 0.003 0.000 0.988 40 G HN 0.415 nan 8.290 nan 0.000 0.485 41 E N 1.273 121.533 120.200 0.100 0.000 2.110 41 E HA 0.325 4.675 4.350 -0.000 0.000 0.300 41 E C 0.852 177.566 176.600 0.190 0.000 1.278 41 E CA -0.028 56.478 56.400 0.177 0.000 1.365 41 E CB -0.175 29.654 29.700 0.214 0.000 1.283 41 E HN 0.483 nan 8.360 nan 0.000 0.490 42 I N -2.457 118.214 120.570 0.169 0.000 4.147 42 I HA 0.217 4.387 4.170 -0.000 0.000 0.329 42 I C 0.754 176.992 176.117 0.201 0.000 1.424 42 I CA -0.290 61.106 61.300 0.160 0.000 1.127 42 I CB 0.479 38.567 38.000 0.147 0.000 1.128 42 I HN -0.060 nan 8.210 nan 0.000 0.417 43 E N 2.180 122.493 120.200 0.188 0.000 2.097 43 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 43 E C 2.218 178.935 176.600 0.195 0.000 1.000 43 E CA 2.628 59.148 56.400 0.200 0.000 0.804 43 E CB -0.599 29.156 29.700 0.092 0.000 0.740 43 E HN 0.716 nan 8.360 nan 0.000 0.454 44 T N -1.430 113.187 114.554 0.104 0.000 2.977 44 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 44 T C 1.924 176.634 174.700 0.015 0.000 1.105 44 T CA 1.167 63.299 62.100 0.054 0.000 1.116 44 T CB -0.464 68.417 68.868 0.022 0.000 0.878 44 T HN 0.231 nan 8.240 nan 0.000 0.509 45 S N 0.447 116.132 115.700 -0.026 0.000 2.402 45 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 45 S C 1.730 176.199 174.600 -0.217 0.000 1.021 45 S CA 0.436 58.523 58.200 -0.188 0.000 0.974 45 S CB -0.857 62.125 63.200 -0.363 0.000 0.800 45 S HN 0.651 nan 8.310 nan 0.000 0.484 46 Y N 2.608 122.871 120.300 -0.061 0.000 2.231 46 Y HA 0.041 4.591 4.550 -0.000 0.000 0.294 46 Y C 3.342 179.223 175.900 -0.032 0.000 1.120 46 Y CA 1.264 59.337 58.100 -0.046 0.000 1.141 46 Y CB -0.871 37.568 38.460 -0.035 0.000 1.022 46 Y HN 0.500 nan 8.280 nan 0.000 0.523 47 T N -2.558 112.087 114.554 0.151 0.000 2.978 47 T HA 0.009 4.359 4.350 -0.000 0.000 0.262 47 T C 1.304 176.026 174.700 0.036 0.000 1.063 47 T CA 0.821 62.967 62.100 0.077 0.000 1.140 47 T CB 0.042 68.947 68.868 0.061 0.000 0.886 47 T HN 0.011 nan 8.240 nan 0.000 0.470 48 K N 0.775 121.187 120.400 0.020 0.000 2.447 48 K HA 0.624 4.944 4.320 -0.000 0.000 0.205 48 K C 0.937 177.526 176.600 -0.018 0.000 1.059 48 K CA 0.395 56.682 56.287 0.001 0.000 1.065 48 K CB 0.742 33.242 32.500 0.000 0.000 0.885 48 K HN 0.447 nan 8.250 nan 0.000 0.545 49 A N 2.244 125.044 122.820 -0.032 0.000 2.872 49 A HA -0.211 4.108 4.320 -0.000 0.000 0.273 49 A C -0.157 177.390 177.584 -0.062 0.000 1.442 49 A CA 1.197 53.201 52.037 -0.055 0.000 0.801 49 A CB -2.162 16.814 19.000 -0.040 0.000 1.031 49 A HN 0.391 nan 8.150 nan 0.000 0.582 50 D N -0.184 120.178 120.400 -0.063 0.000 2.456 50 D HA 0.473 5.113 4.640 -0.000 0.000 0.219 50 D C 0.890 177.135 176.300 -0.092 0.000 1.126 50 D CA -0.393 53.570 54.000 -0.062 0.000 0.890 50 D CB 0.177 40.951 40.800 -0.043 0.000 1.025 50 D HN 0.221 nan 8.370 nan 0.000 0.511 51 N N 1.370 120.014 118.700 -0.094 0.000 2.467 51 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 51 N C 1.603 177.056 175.510 -0.095 0.000 1.106 51 N CA 0.339 53.320 53.050 -0.114 0.000 0.892 51 N CB 0.116 38.542 38.487 -0.102 0.000 0.969 51 N HN 0.485 nan 8.380 nan 0.000 0.454 52 S N -0.205 115.447 115.700 -0.079 0.000 2.442 52 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 52 S C 1.855 176.393 174.600 -0.102 0.000 1.007 52 S CA 1.137 59.291 58.200 -0.076 0.000 0.965 52 S CB -0.655 62.503 63.200 -0.070 0.000 0.773 52 S HN 0.178 nan 8.310 nan 0.000 0.504 53 V N -1.261 118.590 119.914 -0.104 0.000 3.541 53 V HA 0.435 4.554 4.120 -0.000 0.000 0.267 53 V C 0.764 176.891 176.094 0.055 0.000 1.213 53 V CA -0.206 62.040 62.300 -0.090 0.000 1.149 53 V CB -1.030 30.780 31.823 -0.022 0.000 0.822 53 V HN 0.459 nan 8.190 nan 0.000 0.462 54 I N 1.552 122.086 120.570 -0.061 0.000 2.352 54 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 54 I C -0.203 175.904 176.117 -0.017 0.000 1.036 54 I CA -0.382 60.856 61.300 -0.104 0.000 1.336 54 I CB 1.518 39.369 38.000 -0.248 0.000 1.407 54 I HN -0.074 nan 8.210 nan 0.000 0.497 55 V N 7.354 127.292 119.914 0.040 0.000 2.387 55 V HA 0.223 4.343 4.120 -0.000 0.000 0.260 55 V C 0.946 177.098 176.094 0.096 0.000 1.054 55 V CA -0.604 61.673 62.300 -0.038 0.000 0.967 55 V CB 0.669 32.332 31.823 -0.267 0.000 1.036 55 V HN 0.879 nan 8.190 nan 0.000 0.481 56 A N 4.379 127.233 122.820 0.057 0.000 2.587 56 A HA 0.157 4.477 4.320 -0.000 0.000 0.235 56 A C 1.768 179.402 177.584 0.083 0.000 1.044 56 A CA 0.667 52.746 52.037 0.070 0.000 0.754 56 A CB 0.077 19.100 19.000 0.039 0.000 0.968 56 A HN 1.122 nan 8.150 nan 0.000 0.509 57 T N -0.329 114.282 114.554 0.095 0.000 2.833 57 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 57 T C 1.248 175.954 174.700 0.009 0.000 1.054 57 T CA 1.987 64.107 62.100 0.034 0.000 1.135 57 T CB -0.456 68.435 68.868 0.039 0.000 0.869 57 T HN 0.744 nan 8.240 nan 0.000 0.466 58 D N 1.098 121.515 120.400 0.027 0.000 2.144 58 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 58 D C 2.178 178.500 176.300 0.037 0.000 0.984 58 D CA 1.254 55.271 54.000 0.029 0.000 0.834 58 D CB -0.252 40.571 40.800 0.037 0.000 0.955 58 D HN 0.451 nan 8.370 nan 0.000 0.465 59 S N -0.534 115.199 115.700 0.055 0.000 2.406 59 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 59 S C 2.043 176.708 174.600 0.109 0.000 1.020 59 S CA 0.430 58.682 58.200 0.086 0.000 0.965 59 S CB -0.168 63.096 63.200 0.106 0.000 0.798 59 S HN 0.349 nan 8.310 nan 0.000 0.488 60 I N 1.692 122.314 120.570 0.087 0.000 2.226 60 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 60 I C 2.583 178.718 176.117 0.031 0.000 1.100 60 I CA 1.192 62.562 61.300 0.118 0.000 1.374 60 I CB -0.282 37.656 38.000 -0.103 0.000 1.057 60 I HN 0.268 nan 8.210 nan 0.000 0.413 61 K N 1.173 121.535 120.400 -0.063 0.000 2.026 61 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 61 K C 1.932 178.330 176.600 -0.337 0.000 1.048 61 K CA 1.780 57.936 56.287 -0.218 0.000 0.929 61 K CB -0.094 32.310 32.500 -0.159 0.000 0.713 61 K HN 0.233 nan 8.250 nan 0.000 0.439 62 N N 0.421 119.066 118.700 -0.092 0.000 2.094 62 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 62 N C 1.697 177.212 175.510 0.010 0.000 1.023 62 N CA 1.954 55.024 53.050 0.034 0.000 0.857 62 N CB -0.808 37.733 38.487 0.089 0.000 1.013 62 N HN 0.273 nan 8.380 nan 0.000 0.426 63 T N 1.415 115.965 114.554 -0.006 0.000 2.788 63 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 63 T C 2.097 176.747 174.700 -0.083 0.000 1.044 63 T CA 0.585 62.644 62.100 -0.070 0.000 1.139 63 T CB -0.131 68.697 68.868 -0.066 0.000 0.867 63 T HN 0.185 nan 8.240 nan 0.000 0.454 64 I N -0.040 120.490 120.570 -0.068 0.000 2.179 64 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 64 I C 2.162 178.337 176.117 0.096 0.000 1.088 64 I CA 1.340 62.631 61.300 -0.016 0.000 1.357 64 I CB -0.400 37.538 38.000 -0.103 0.000 1.051 64 I HN 0.189 nan 8.210 nan 0.000 0.409 65 Y N 0.690 121.041 120.300 0.085 0.000 2.128 65 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 65 Y C 2.446 178.371 175.900 0.042 0.000 1.154 65 Y CA 1.107 59.246 58.100 0.064 0.000 1.149 65 Y CB -1.003 37.486 38.460 0.048 0.000 0.976 65 Y HN 0.094 nan 8.280 nan 0.000 0.505 66 I N -0.718 119.958 120.570 0.176 0.000 2.226 66 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 66 I C 2.174 178.316 176.117 0.041 0.000 1.100 66 I CA 1.876 63.219 61.300 0.072 0.000 1.374 66 I CB -0.661 37.344 38.000 0.009 0.000 1.057 66 I HN 0.196 nan 8.210 nan 0.000 0.413 67 T N 0.687 115.254 114.554 0.021 0.000 2.746 67 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 67 T C 2.042 176.878 174.700 0.227 0.000 1.039 67 T CA 1.408 63.539 62.100 0.051 0.000 1.142 67 T CB -0.343 68.498 68.868 -0.045 0.000 0.866 67 T HN 0.480 nan 8.240 nan 0.000 0.444 68 A N 1.544 124.529 122.820 0.275 0.000 1.933 68 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 68 A C 2.190 179.782 177.584 0.013 0.000 1.175 68 A CA 1.929 54.013 52.037 0.077 0.000 0.628 68 A CB -0.469 18.542 19.000 0.018 0.000 0.814 68 A HN 0.381 nan 8.150 nan 0.000 0.444 69 K N 0.214 120.646 120.400 0.054 0.000 2.057 69 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 69 K C 1.870 178.479 176.600 0.015 0.000 1.050 69 K CA 1.941 58.244 56.287 0.026 0.000 0.935 69 K CB -0.287 32.235 32.500 0.037 0.000 0.715 69 K HN 0.602 nan 8.250 nan 0.000 0.439 70 Q N -0.108 119.707 119.800 0.024 0.000 2.360 70 Q HA 0.146 4.486 4.340 -0.000 0.000 0.202 70 Q C -0.323 175.687 176.000 0.017 0.000 0.915 70 Q CA 0.082 55.893 55.803 0.014 0.000 0.943 70 Q CB 0.405 29.146 28.738 0.005 0.000 1.064 70 Q HN 0.275 nan 8.270 nan 0.000 0.511 71 N N 0.663 119.383 118.700 0.033 0.000 2.571 71 N HA 0.396 5.136 4.740 -0.000 0.000 0.273 71 N C -2.933 172.566 175.510 -0.018 0.000 1.340 71 N CA -1.592 51.479 53.050 0.036 0.000 0.789 71 N CB 1.858 40.407 38.487 0.103 0.000 1.514 71 N HN -0.219 nan 8.380 nan 0.000 0.499 72 P HA 0.081 nan 4.420 nan 0.000 0.275 72 P C 0.842 178.009 177.300 -0.220 0.000 1.228 72 P CA -0.345 62.669 63.100 -0.143 0.000 0.786 72 P CB 0.714 32.347 31.700 -0.111 0.000 0.927 73 V N -1.087 118.546 119.914 -0.469 0.000 3.621 73 V HA 0.226 4.346 4.120 -0.000 0.000 0.285 73 V C 0.535 176.334 176.094 -0.491 0.000 1.346 73 V CA 0.444 62.323 62.300 -0.702 0.000 1.104 73 V CB -0.413 30.894 31.823 -0.860 0.000 0.913 73 V HN 0.542 nan 8.190 nan 0.000 0.432 74 T N 2.007 116.303 114.554 -0.431 0.000 2.900 74 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 74 T C -2.957 171.645 174.700 -0.162 0.000 1.044 74 T CA -1.437 60.471 62.100 -0.320 0.000 0.995 74 T CB 2.162 70.747 68.868 -0.472 0.000 1.072 74 T HN 0.294 nan 8.240 nan 0.000 0.473 75 P HA 0.299 nan 4.420 nan 0.000 0.274 75 P C -2.170 175.061 177.300 -0.115 0.000 1.237 75 P CA -1.410 61.645 63.100 -0.074 0.000 0.793 75 P CB 0.301 32.029 31.700 0.046 0.000 0.977 76 P HA -0.156 nan 4.420 nan 0.000 0.218 76 P C 1.106 178.315 177.300 -0.151 0.000 1.148 76 P CA 1.455 64.504 63.100 -0.086 0.000 0.822 76 P CB 0.148 31.791 31.700 -0.096 0.000 0.784 77 E N -0.437 119.563 120.200 -0.333 0.000 2.160 77 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 77 E C 1.957 178.255 176.600 -0.504 0.000 0.991 77 E CA 0.761 56.812 56.400 -0.583 0.000 0.810 77 E CB -0.913 27.969 29.700 -1.364 0.000 0.742 77 E HN 0.162 nan 8.360 nan 0.000 0.466 78 L N -0.434 120.567 121.223 -0.370 0.000 2.049 78 L HA -0.014 4.325 4.340 -0.000 0.000 0.203 78 L C 1.973 178.785 176.870 -0.095 0.000 1.074 78 L CA 1.471 56.196 54.840 -0.192 0.000 0.749 78 L CB -0.652 41.358 42.059 -0.081 0.000 0.907 78 L HN 0.119 nan 8.230 nan 0.000 0.439 79 F N 0.836 120.680 119.950 -0.176 0.000 2.120 79 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 79 F C 2.158 177.891 175.800 -0.112 0.000 1.095 79 F CA 1.762 59.680 58.000 -0.136 0.000 1.249 79 F CB -1.041 37.875 39.000 -0.140 0.000 0.995 79 F HN 0.157 nan 8.300 nan 0.000 0.480 80 G N -1.076 107.583 108.800 -0.235 0.000 2.422 80 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 80 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 80 G C 1.801 176.558 174.900 -0.239 0.000 1.146 80 G CA 0.951 45.884 45.100 -0.279 0.000 0.769 80 G HN 0.444 nan 8.290 nan 0.000 0.547 81 S N 0.488 116.066 115.700 -0.202 0.000 2.368 81 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 81 S C 2.267 176.784 174.600 -0.139 0.000 1.029 81 S CA 0.792 58.904 58.200 -0.147 0.000 0.988 81 S CB -0.193 62.918 63.200 -0.147 0.000 0.838 81 S HN 0.383 nan 8.310 nan 0.000 0.462 82 I N 1.000 121.465 120.570 -0.175 0.000 2.179 82 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 82 I C 2.320 178.329 176.117 -0.180 0.000 1.088 82 I CA 0.878 62.086 61.300 -0.154 0.000 1.357 82 I CB -0.318 37.599 38.000 -0.137 0.000 1.051 82 I HN 0.227 nan 8.210 nan 0.000 0.409 83 L N 1.067 122.095 121.223 -0.325 0.000 2.017 83 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 83 L C 2.337 179.220 176.870 0.021 0.000 1.073 83 L CA 2.254 56.938 54.840 -0.260 0.000 0.745 83 L CB -1.270 40.510 42.059 -0.465 0.000 0.894 83 L HN 0.206 nan 8.230 nan 0.000 0.432 84 G N -2.296 106.501 108.800 -0.004 0.000 2.402 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 84 G C 1.454 176.408 174.900 0.090 0.000 1.162 84 G CA 1.059 46.209 45.100 0.083 0.000 0.777 84 G HN 0.406 nan 8.290 nan 0.000 0.539 85 T N 0.058 114.617 114.554 0.009 0.000 2.720 85 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 85 T C 1.998 176.686 174.700 -0.020 0.000 1.037 85 T CA 1.740 63.835 62.100 -0.008 0.000 1.144 85 T CB -0.384 68.466 68.868 -0.031 0.000 0.864 85 T HN 0.621 nan 8.240 nan 0.000 0.444 86 H N 0.364 119.351 119.070 -0.138 0.000 2.319 86 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 86 H C 1.829 177.006 175.328 -0.251 0.000 1.097 86 H CA 1.895 57.793 56.048 -0.251 0.000 1.285 86 H CB -0.508 29.012 29.762 -0.405 0.000 1.368 86 H HN 0.384 nan 8.280 nan 0.000 0.495 87 F N 0.413 120.373 119.950 0.017 0.000 2.134 87 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 87 F C 2.536 178.317 175.800 -0.033 0.000 1.097 87 F CA 1.405 59.430 58.000 0.042 0.000 1.264 87 F CB -0.478 38.563 39.000 0.069 0.000 1.001 87 F HN 0.352 nan 8.300 nan 0.000 0.479 88 I N -1.992 118.632 120.570 0.091 0.000 2.546 88 I HA -0.111 4.059 4.170 -0.000 0.000 0.255 88 I C 1.845 177.943 176.117 -0.030 0.000 1.163 88 I CA 1.542 62.859 61.300 0.028 0.000 1.457 88 I CB -0.629 37.388 38.000 0.028 0.000 1.092 88 I HN 0.103 nan 8.210 nan 0.000 0.434 89 E N 1.365 121.501 120.200 -0.107 0.000 2.122 89 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 89 E C 1.957 178.413 176.600 -0.240 0.000 0.977 89 E CA 0.767 57.080 56.400 -0.144 0.000 0.820 89 E CB 0.050 29.658 29.700 -0.153 0.000 0.770 89 E HN 0.389 nan 8.360 nan 0.000 0.462 90 K N 0.275 120.415 120.400 -0.433 0.000 2.103 90 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 90 K C -0.218 175.989 176.600 -0.655 0.000 1.052 90 K CA 0.976 56.864 56.287 -0.665 0.000 0.945 90 K CB 0.045 31.871 32.500 -1.124 0.000 0.722 90 K HN -0.037 nan 8.250 nan 0.000 0.443 91 Y N 0.981 121.224 120.300 -0.096 0.000 2.328 91 Y HA 0.321 4.871 4.550 -0.000 0.000 0.337 91 Y C 0.721 176.610 175.900 -0.018 0.000 0.966 91 Y CA -1.050 57.044 58.100 -0.011 0.000 1.136 91 Y CB 1.496 39.941 38.460 -0.026 0.000 1.170 91 Y HN -0.020 nan 8.280 nan 0.000 0.470 92 N N 1.220 120.043 118.700 0.206 0.000 2.166 92 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 92 N C 1.513 177.095 175.510 0.120 0.000 1.019 92 N CA 1.423 54.566 53.050 0.154 0.000 0.856 92 N CB -0.120 38.453 38.487 0.143 0.000 0.993 92 N HN 0.781 nan 8.380 nan 0.000 0.426 93 H N -0.680 118.360 119.070 -0.050 0.000 2.539 93 H HA 0.178 4.734 4.556 -0.000 0.000 0.269 93 H C 0.060 175.095 175.328 -0.489 0.000 0.980 93 H CA -0.214 55.712 56.048 -0.202 0.000 1.152 93 H CB 0.083 29.819 29.762 -0.043 0.000 1.407 93 H HN -0.028 nan 8.280 nan 0.000 0.564 94 I N 3.060 123.182 120.570 -0.747 0.000 2.315 94 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 94 I C 0.525 176.364 176.117 -0.463 0.000 1.006 94 I CA -0.520 60.445 61.300 -0.559 0.000 1.265 94 I CB 1.041 38.866 38.000 -0.291 0.000 1.387 94 I HN 0.285 nan 8.210 nan 0.000 0.475 95 H N 4.389 123.435 119.070 -0.039 0.000 2.874 95 H HA 0.495 5.051 4.556 -0.000 0.000 0.264 95 H C 0.339 175.638 175.328 -0.048 0.000 1.007 95 H CA 0.052 56.087 56.048 -0.022 0.000 1.207 95 H CB 1.277 31.039 29.762 0.000 0.000 1.487 95 H HN 0.601 nan 8.280 nan 0.000 0.505 96 A N 0.875 123.690 122.820 -0.009 0.000 2.449 96 A HA 0.760 5.080 4.320 -0.000 0.000 0.302 96 A C -0.995 176.411 177.584 -0.295 0.000 1.048 96 A CA -0.226 51.719 52.037 -0.154 0.000 0.708 96 A CB 1.570 20.489 19.000 -0.136 0.000 1.274 96 A HN 0.212 nan 8.150 nan 0.000 0.410 97 A N 2.046 124.623 122.820 -0.404 0.000 2.356 97 A HA 0.757 5.077 4.320 -0.000 0.000 0.310 97 A C -1.123 176.136 177.584 -0.541 0.000 1.075 97 A CA -0.537 51.269 52.037 -0.385 0.000 0.746 97 A CB 0.843 19.756 19.000 -0.145 0.000 1.221 97 A HN 0.833 nan 8.150 nan 0.000 0.443 98 H N 1.854 120.850 119.070 -0.123 0.000 2.587 98 H HA 0.474 5.029 4.556 -0.000 0.000 0.325 98 H C -1.183 174.072 175.328 -0.121 0.000 1.012 98 H CA -0.393 55.595 56.048 -0.100 0.000 1.213 98 H CB 1.570 31.277 29.762 -0.091 0.000 1.431 98 H HN 0.338 nan 8.280 nan 0.000 0.492 99 V N 3.909 123.815 119.914 -0.014 0.000 2.409 99 V HA 0.187 4.307 4.120 -0.000 0.000 0.291 99 V C 0.140 176.210 176.094 -0.040 0.000 1.020 99 V CA -0.843 61.423 62.300 -0.056 0.000 0.848 99 V CB 1.836 33.607 31.823 -0.087 0.000 0.990 99 V HN 0.646 nan 8.190 nan 0.000 0.430 100 N N 4.084 122.760 118.700 -0.040 0.000 2.342 100 N HA 0.720 5.460 4.740 -0.000 0.000 0.293 100 N C -1.286 174.206 175.510 -0.030 0.000 1.026 100 N CA -0.403 52.623 53.050 -0.039 0.000 0.857 100 N CB 1.398 39.861 38.487 -0.040 0.000 1.256 100 N HN 0.639 nan 8.380 nan 0.000 0.484 101 I N 2.599 123.147 120.570 -0.037 0.000 2.498 101 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 101 I C -0.900 175.173 176.117 -0.072 0.000 1.032 101 I CA -1.087 60.200 61.300 -0.023 0.000 1.073 101 I CB 2.122 40.129 38.000 0.011 0.000 1.251 101 I HN 0.163 nan 8.210 nan 0.000 0.426 102 V N 4.861 124.716 119.914 -0.100 0.000 2.409 102 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 102 V C -0.418 175.467 176.094 -0.348 0.000 1.020 102 V CA -0.558 61.616 62.300 -0.211 0.000 0.848 102 V CB 1.552 33.249 31.823 -0.209 0.000 0.990 102 V HN 0.798 nan 8.190 nan 0.000 0.430 103 C N 5.281 124.385 119.300 -0.328 0.000 2.307 103 C HA 0.518 4.978 4.460 -0.000 0.000 0.340 103 C C 0.320 175.065 174.990 -0.409 0.000 1.275 103 C CA -0.743 58.096 59.018 -0.298 0.000 1.811 103 C CB -0.502 27.127 27.740 -0.185 0.000 2.372 103 C HN 0.785 nan 8.230 nan 0.000 0.531 104 H N 1.802 120.825 119.070 -0.080 0.000 2.481 104 H HA 0.344 4.900 4.556 -0.000 0.000 0.339 104 H C 0.038 175.231 175.328 -0.225 0.000 1.131 104 H CA -0.191 55.755 56.048 -0.169 0.000 1.301 104 H CB 0.941 30.569 29.762 -0.223 0.000 1.476 104 H HN 0.533 nan 8.280 nan 0.000 0.529 105 R N 1.720 122.127 120.500 -0.155 0.000 2.298 105 R HA 0.102 4.442 4.340 -0.000 0.000 0.310 105 R C -0.717 175.423 176.300 -0.266 0.000 1.068 105 R CA 0.114 56.136 56.100 -0.131 0.000 0.957 105 R CB 0.666 30.936 30.300 -0.050 0.000 1.003 105 R HN 0.542 nan 8.270 nan 0.000 0.454 106 W N 1.937 123.252 121.300 0.026 0.000 2.521 106 W HA 0.219 4.879 4.660 -0.000 0.000 0.310 106 W C -0.571 176.022 176.519 0.124 0.000 1.000 106 W CA -0.668 56.699 57.345 0.037 0.000 1.353 106 W CB 2.178 31.547 29.460 -0.152 0.000 1.276 106 W HN 0.369 nan 8.180 nan 0.000 0.417 107 T N 3.628 118.445 114.554 0.439 0.000 2.767 107 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 107 T C 0.227 175.153 174.700 0.377 0.000 0.973 107 T CA -0.704 61.600 62.100 0.339 0.000 0.996 107 T CB 0.843 69.835 68.868 0.207 0.000 0.927 107 T HN 0.271 nan 8.240 nan 0.000 0.456 108 R N 3.632 124.328 120.500 0.327 0.000 2.523 108 R HA 0.063 4.403 4.340 -0.000 0.000 0.281 108 R C 0.215 176.509 176.300 -0.010 0.000 0.969 108 R CA 0.283 56.410 56.100 0.046 0.000 1.093 108 R CB 0.196 30.512 30.300 0.028 0.000 0.917 108 R HN 0.615 nan 8.270 nan 0.000 0.408 109 M N 2.983 122.509 119.600 -0.123 0.000 2.242 109 M HA 0.034 4.514 4.480 -0.000 0.000 0.344 109 M C -0.383 175.896 176.300 -0.035 0.000 1.140 109 M CA 0.379 55.643 55.300 -0.059 0.000 1.160 109 M CB 0.875 33.404 32.600 -0.119 0.000 1.491 109 M HN 0.481 nan 8.290 nan 0.000 0.459 110 D N 3.805 124.200 120.400 -0.008 0.000 2.329 110 D HA 0.360 5.000 4.640 -0.000 0.000 0.232 110 D C -0.768 175.531 176.300 -0.001 0.000 1.088 110 D CA -0.115 53.886 54.000 0.001 0.000 0.835 110 D CB 1.155 41.962 40.800 0.010 0.000 1.078 110 D HN 0.266 nan 8.370 nan 0.000 0.495 111 I N 2.387 122.962 120.570 0.009 0.000 2.355 111 I HA 0.138 4.308 4.170 -0.000 0.000 0.288 111 I C 0.253 176.376 176.117 0.011 0.000 0.999 111 I CA -0.435 60.871 61.300 0.010 0.000 1.163 111 I CB 1.214 39.233 38.000 0.032 0.000 1.316 111 I HN 0.342 nan 8.210 nan 0.000 0.454 112 D N 5.002 125.406 120.400 0.005 0.000 2.800 112 D HA -0.169 4.471 4.640 -0.000 0.000 0.232 112 D C 1.115 177.416 176.300 0.002 0.000 1.137 112 D CA 1.300 55.302 54.000 0.004 0.000 0.718 112 D CB -1.060 39.742 40.800 0.004 0.000 1.084 112 D HN 1.138 nan 8.370 nan 0.000 0.432 113 G N 0.097 108.900 108.800 0.004 0.000 2.160 113 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 113 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 113 G C 0.146 175.047 174.900 0.001 0.000 1.008 113 G CA 0.871 45.974 45.100 0.004 0.000 0.724 113 G HN 0.603 nan 8.290 nan 0.000 0.514 114 K N -0.025 120.374 120.400 -0.002 0.000 2.525 114 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 114 K C -3.092 173.499 176.600 -0.015 0.000 0.934 114 K CA -2.097 54.183 56.287 -0.011 0.000 0.802 114 K CB 2.414 34.902 32.500 -0.020 0.000 1.295 114 K HN -0.104 nan 8.250 nan 0.000 0.433 115 P HA -0.023 nan 4.420 nan 0.000 0.262 115 P C -0.825 176.431 177.300 -0.074 0.000 1.199 115 P CA 0.214 63.293 63.100 -0.034 0.000 0.763 115 P CB 0.077 31.759 31.700 -0.029 0.000 0.790 116 H N 6.931 125.893 119.070 -0.180 0.000 2.683 116 H HA 0.091 4.647 4.556 -0.000 0.000 0.339 116 H C -1.296 173.838 175.328 -0.324 0.000 1.081 116 H CA -1.667 54.224 56.048 -0.261 0.000 1.432 116 H CB 1.090 30.670 29.762 -0.303 0.000 1.462 116 H HN 0.278 nan 8.280 nan 0.000 0.557 117 P HA -0.106 nan 4.420 nan 0.000 0.222 117 P C 0.299 177.524 177.300 -0.125 0.000 1.147 117 P CA 1.521 64.419 63.100 -0.336 0.000 0.790 117 P CB 0.238 31.732 31.700 -0.344 0.000 0.780 118 H N -4.302 114.785 119.070 0.028 0.000 3.377 118 H HA 0.458 5.014 4.556 -0.000 0.000 0.243 118 H C -0.911 174.342 175.328 -0.125 0.000 1.264 118 H CA -0.369 55.691 56.048 0.019 0.000 1.021 118 H CB -0.174 29.666 29.762 0.129 0.000 2.781 118 H HN -0.203 nan 8.280 nan 0.000 0.643 119 S N 1.103 116.522 115.700 -0.468 0.000 2.521 119 S HA 0.654 5.124 4.470 -0.000 0.000 0.295 119 S C -1.058 173.070 174.600 -0.787 0.000 1.098 119 S CA -0.443 57.487 58.200 -0.450 0.000 0.999 119 S CB 1.446 64.327 63.200 -0.531 0.000 1.034 119 S HN 0.277 nan 8.310 nan 0.000 0.483 120 F N 1.500 121.449 119.950 -0.002 0.000 2.613 120 F HA 0.682 5.209 4.527 -0.000 0.000 0.314 120 F C -0.254 175.684 175.800 0.230 0.000 1.075 120 F CA -0.934 57.131 58.000 0.108 0.000 0.945 120 F CB 1.337 40.396 39.000 0.098 0.000 1.310 120 F HN 0.401 nan 8.300 nan 0.000 0.467 121 I N 1.331 122.210 120.570 0.515 0.000 2.686 121 I HA 0.513 4.682 4.170 -0.000 0.000 0.295 121 I C -0.966 175.365 176.117 0.357 0.000 1.114 121 I CA -1.060 60.486 61.300 0.408 0.000 1.038 121 I CB 1.914 40.035 38.000 0.201 0.000 1.238 121 I HN 0.678 nan 8.210 nan 0.000 0.420 122 R N 5.234 125.838 120.500 0.172 0.000 2.419 122 R HA 0.153 4.493 4.340 -0.000 0.000 0.305 122 R C 0.435 176.727 176.300 -0.013 0.000 1.242 122 R CA -0.211 55.826 56.100 -0.105 0.000 1.105 122 R CB 0.041 30.117 30.300 -0.373 0.000 1.116 122 R HN 0.655 nan 8.270 nan 0.000 0.523 123 D N 0.893 121.311 120.400 0.030 0.000 2.363 123 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 123 D C -0.319 175.995 176.300 0.023 0.000 1.020 123 D CA 0.177 54.203 54.000 0.043 0.000 0.892 123 D CB 0.302 41.145 40.800 0.071 0.000 0.900 123 D HN 0.284 nan 8.370 nan 0.000 0.531 124 S N -1.062 114.636 115.700 -0.003 0.000 2.565 124 S HA 0.172 4.642 4.470 -0.000 0.000 0.274 124 S C -0.785 173.804 174.600 -0.019 0.000 1.144 124 S CA -0.528 57.672 58.200 0.001 0.000 0.849 124 S CB 1.580 64.796 63.200 0.028 0.000 1.103 124 S HN -0.179 nan 8.310 nan 0.000 0.455 125 E N 1.644 121.837 120.200 -0.011 0.000 2.476 125 E HA 0.149 4.499 4.350 -0.000 0.000 0.191 125 E C 0.370 176.974 176.600 0.007 0.000 1.064 125 E CA 0.077 56.471 56.400 -0.009 0.000 0.866 125 E CB 0.042 29.738 29.700 -0.006 0.000 0.952 125 E HN 0.647 nan 8.360 nan 0.000 0.492 126 E N 1.478 121.689 120.200 0.019 0.000 2.414 126 E HA -0.017 4.333 4.350 -0.000 0.000 0.263 126 E C -0.342 176.281 176.600 0.038 0.000 1.000 126 E CA 0.108 56.534 56.400 0.043 0.000 0.914 126 E CB 0.475 30.221 29.700 0.078 0.000 0.948 126 E HN -0.247 nan 8.360 nan 0.000 0.444 127 K N 3.522 123.941 120.400 0.032 0.000 2.221 127 K HA 0.393 4.713 4.320 -0.000 0.000 0.243 127 K C -0.448 176.175 176.600 0.038 0.000 0.968 127 K CA -0.813 55.460 56.287 -0.023 0.000 0.846 127 K CB 1.726 34.180 32.500 -0.077 0.000 1.141 127 K HN 0.505 nan 8.250 nan 0.000 0.434 128 R N 1.764 122.238 120.500 -0.042 0.000 2.437 128 R HA 0.340 4.680 4.340 -0.000 0.000 0.310 128 R C -1.008 175.228 176.300 -0.108 0.000 0.955 128 R CA -0.291 55.785 56.100 -0.040 0.000 0.851 128 R CB 0.660 30.792 30.300 -0.279 0.000 1.161 128 R HN 0.707 nan 8.270 nan 0.000 0.446 129 N N 1.309 119.954 118.700 -0.091 0.000 2.469 129 N HA 0.581 5.321 4.740 -0.000 0.000 0.286 129 N C -1.774 173.654 175.510 -0.136 0.000 1.275 129 N CA -0.817 52.160 53.050 -0.121 0.000 0.790 129 N CB 2.681 41.098 38.487 -0.117 0.000 1.446 129 N HN 0.157 nan 8.380 nan 0.000 0.501 130 V N 0.575 120.417 119.914 -0.120 0.000 2.888 130 V HA 0.450 4.570 4.120 -0.000 0.000 0.309 130 V C -1.540 174.497 176.094 -0.094 0.000 1.114 130 V CA -0.476 61.752 62.300 -0.119 0.000 0.940 130 V CB 2.122 33.873 31.823 -0.120 0.000 1.021 130 V HN 0.674 nan 8.190 nan 0.000 0.426 131 Q N 3.603 123.353 119.800 -0.083 0.000 2.333 131 Q HA 0.687 5.027 4.340 -0.000 0.000 0.268 131 Q C -1.785 174.200 176.000 -0.025 0.000 1.007 131 Q CA -0.304 55.469 55.803 -0.051 0.000 0.810 131 Q CB 1.953 30.661 28.738 -0.050 0.000 1.264 131 Q HN 0.518 nan 8.270 nan 0.000 0.452 132 V N 4.323 124.225 119.914 -0.020 0.000 2.444 132 V HA 0.473 4.593 4.120 -0.000 0.000 0.294 132 V C -0.909 175.197 176.094 0.019 0.000 1.022 132 V CA -0.830 61.463 62.300 -0.011 0.000 0.850 132 V CB 1.902 33.688 31.823 -0.061 0.000 0.992 132 V HN 0.763 nan 8.190 nan 0.000 0.426 133 D N 3.804 124.236 120.400 0.053 0.000 2.349 133 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 133 D C -0.649 175.643 176.300 -0.014 0.000 1.071 133 D CA -0.129 53.906 54.000 0.059 0.000 0.832 133 D CB 2.506 43.418 40.800 0.187 0.000 1.086 133 D HN 0.260 nan 8.370 nan 0.000 0.504 134 V N 3.142 122.994 119.914 -0.103 0.000 2.313 134 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 134 V C 0.121 176.167 176.094 -0.081 0.000 1.017 134 V CA -0.689 61.575 62.300 -0.061 0.000 0.823 134 V CB 1.584 33.377 31.823 -0.050 0.000 1.010 134 V HN 0.246 nan 8.190 nan 0.000 0.443 135 V N 3.986 123.885 119.914 -0.025 0.000 2.384 135 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 135 V C 0.411 176.516 176.094 0.019 0.000 1.020 135 V CA -0.803 61.493 62.300 -0.006 0.000 0.850 135 V CB 1.657 33.492 31.823 0.020 0.000 0.987 135 V HN 0.905 nan 8.190 nan 0.000 0.436 136 E N 3.201 123.424 120.200 0.039 0.000 2.585 136 E HA 0.245 4.595 4.350 -0.000 0.000 0.252 136 E C 1.314 177.925 176.600 0.018 0.000 0.981 136 E CA 1.161 57.587 56.400 0.044 0.000 0.943 136 E CB 0.216 29.975 29.700 0.098 0.000 0.923 136 E HN 1.097 nan 8.360 nan 0.000 0.486 137 G N 4.235 113.045 108.800 0.017 0.000 2.179 137 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 137 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 137 G C 0.526 175.436 174.900 0.016 0.000 0.977 137 G CA 0.651 45.758 45.100 0.010 0.000 0.641 137 G HN 0.616 nan 8.290 nan 0.000 0.533 138 K N -0.181 120.233 120.400 0.023 0.000 2.483 138 K HA 0.482 4.802 4.320 -0.000 0.000 0.206 138 K C 1.365 177.990 176.600 0.041 0.000 1.086 138 K CA 0.226 56.529 56.287 0.028 0.000 1.052 138 K CB 1.487 34.002 32.500 0.025 0.000 0.904 138 K HN 1.421 nan 8.250 nan 0.000 0.557 139 G N 2.349 111.178 108.800 0.048 0.000 2.512 139 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.240 139 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.240 139 G C -0.639 174.308 174.900 0.079 0.000 1.246 139 G CA -0.560 44.584 45.100 0.073 0.000 0.919 139 G HN 0.135 nan 8.290 nan 0.000 0.577 140 I N 1.260 121.906 120.570 0.127 0.000 2.468 140 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 140 I C -1.372 174.848 176.117 0.172 0.000 1.039 140 I CA -0.690 60.694 61.300 0.140 0.000 1.074 140 I CB 2.061 40.160 38.000 0.165 0.000 1.228 140 I HN 0.320 nan 8.210 nan 0.000 0.436 141 D N 7.847 128.317 120.400 0.116 0.000 2.233 141 D HA 0.569 5.209 4.640 -0.000 0.000 0.240 141 D C -0.382 175.994 176.300 0.128 0.000 1.074 141 D CA -0.030 54.035 54.000 0.108 0.000 0.838 141 D CB 2.468 43.311 40.800 0.072 0.000 1.124 141 D HN 0.300 nan 8.370 nan 0.000 0.475 142 I N 1.667 122.353 120.570 0.194 0.000 2.465 142 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 142 I C 0.056 176.326 176.117 0.256 0.000 1.014 142 I CA -0.739 60.679 61.300 0.197 0.000 1.093 142 I CB 1.894 40.014 38.000 0.200 0.000 1.267 142 I HN -0.113 nan 8.210 nan 0.000 0.431 143 K N 4.178 124.638 120.400 0.101 0.000 2.413 143 K HA 0.566 4.886 4.320 -0.000 0.000 0.257 143 K C -1.007 175.506 176.600 -0.145 0.000 0.946 143 K CA -0.426 55.850 56.287 -0.018 0.000 0.823 143 K CB 2.190 34.644 32.500 -0.076 0.000 1.109 143 K HN 0.538 nan 8.250 nan 0.000 0.427 144 S N 0.873 116.344 115.700 -0.382 0.000 2.593 144 S HA 0.635 5.105 4.470 -0.000 0.000 0.297 144 S C -0.751 173.148 174.600 -1.168 0.000 1.112 144 S CA -0.818 57.021 58.200 -0.601 0.000 1.043 144 S CB 1.599 64.578 63.200 -0.369 0.000 1.054 144 S HN 0.701 nan 8.310 nan 0.000 0.516 145 S N 0.497 115.720 115.700 -0.795 0.000 2.588 145 S HA 0.747 5.217 4.470 -0.000 0.000 0.269 145 S C -1.569 172.950 174.600 -0.135 0.000 1.157 145 S CA -1.085 56.710 58.200 -0.676 0.000 0.824 145 S CB 0.610 63.587 63.200 -0.372 0.000 1.126 145 S HN 0.690 nan 8.310 nan 0.000 0.464 146 L N -0.642 120.632 121.223 0.085 0.000 2.354 146 L HA 1.036 5.376 4.340 -0.000 0.000 0.269 146 L C -0.340 176.586 176.870 0.093 0.000 1.005 146 L CA -0.558 54.424 54.840 0.238 0.000 0.819 146 L CB 1.650 43.962 42.059 0.422 0.000 1.311 146 L HN 1.080 nan 8.230 nan 0.000 0.423 147 S N -0.672 115.071 115.700 0.072 0.000 2.638 147 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 147 S C 0.458 175.076 174.600 0.029 0.000 1.157 147 S CA -0.313 57.904 58.200 0.027 0.000 0.826 147 S CB 1.032 64.228 63.200 -0.007 0.000 1.139 147 S HN 2.258 nan 8.310 nan 0.000 0.474 148 G N -0.292 108.514 108.800 0.010 0.000 2.179 148 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.257 148 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.257 148 G C -0.274 174.629 174.900 0.005 0.000 1.010 148 G CA 0.347 45.450 45.100 0.004 0.000 0.736 148 G HN 1.323 nan 8.290 nan 0.000 0.513 149 L N 2.105 123.330 121.223 0.002 0.000 2.282 149 L HA 0.659 4.999 4.340 -0.000 0.000 0.287 149 L C 0.330 177.161 176.870 -0.065 0.000 1.075 149 L CA -0.294 54.535 54.840 -0.017 0.000 0.839 149 L CB 0.556 42.609 42.059 -0.010 0.000 1.219 149 L HN 0.068 nan 8.230 nan 0.000 0.434 150 T N 5.669 120.185 114.554 -0.064 0.000 2.744 150 T HA 0.643 4.992 4.350 -0.000 0.000 0.291 150 T C -0.248 174.376 174.700 -0.126 0.000 0.957 150 T CA -0.288 61.760 62.100 -0.086 0.000 1.002 150 T CB 0.907 69.750 68.868 -0.042 0.000 0.919 150 T HN 0.533 nan 8.240 nan 0.000 0.468 151 V N 2.229 122.011 119.914 -0.219 0.000 3.102 151 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 151 V C -1.080 174.898 176.094 -0.192 0.000 1.135 151 V CA -1.223 60.907 62.300 -0.283 0.000 1.022 151 V CB 2.177 33.606 31.823 -0.658 0.000 1.056 151 V HN 0.807 nan 8.190 nan 0.000 0.436 152 L N 1.782 122.998 121.223 -0.012 0.000 2.513 152 L HA 0.732 5.071 4.340 -0.000 0.000 0.261 152 L C -1.081 175.925 176.870 0.227 0.000 0.945 152 L CA -0.528 54.373 54.840 0.102 0.000 0.848 152 L CB 2.103 44.114 42.059 -0.079 0.000 1.334 152 L HN 1.065 nan 8.230 nan 0.000 0.407 153 K N 1.419 121.924 120.400 0.176 0.000 2.324 153 K HA 0.479 4.799 4.320 -0.000 0.000 0.253 153 K C -0.167 176.370 176.600 -0.106 0.000 0.932 153 K CA -0.293 55.990 56.287 -0.007 0.000 0.799 153 K CB 1.956 34.328 32.500 -0.214 0.000 1.154 153 K HN 0.550 nan 8.250 nan 0.000 0.425 154 S N 1.040 116.674 115.700 -0.110 0.000 2.562 154 S HA 0.006 4.476 4.470 -0.000 0.000 0.221 154 S C 0.616 175.152 174.600 -0.107 0.000 0.975 154 S CA 0.262 58.373 58.200 -0.148 0.000 0.918 154 S CB -0.026 63.103 63.200 -0.118 0.000 0.772 154 S HN 0.785 nan 8.310 nan 0.000 0.531 155 T N 0.486 114.993 114.554 -0.080 0.000 2.693 155 T HA 0.451 4.801 4.350 -0.000 0.000 0.304 155 T C -1.528 173.140 174.700 -0.052 0.000 1.471 155 T CA -0.485 61.593 62.100 -0.037 0.000 0.993 155 T CB 0.587 69.453 68.868 -0.004 0.000 1.554 155 T HN 0.034 nan 8.240 nan 0.000 0.496 156 N N 0.286 118.979 118.700 -0.011 0.000 2.783 156 N HA -0.115 4.625 4.740 -0.000 0.000 0.247 156 N C -1.196 174.286 175.510 -0.046 0.000 1.089 156 N CA 1.381 54.419 53.050 -0.020 0.000 0.690 156 N CB -1.092 37.362 38.487 -0.057 0.000 0.991 156 N HN 0.673 nan 8.380 nan 0.000 0.552 157 S N -0.448 115.248 115.700 -0.005 0.000 2.548 157 S HA 0.680 5.150 4.470 -0.000 0.000 0.276 157 S C -1.084 173.557 174.600 0.068 0.000 1.129 157 S CA -0.589 57.606 58.200 -0.007 0.000 0.931 157 S CB 1.395 64.567 63.200 -0.047 0.000 1.068 157 S HN 0.212 nan 8.310 nan 0.000 0.480 158 Q N 1.811 121.659 119.800 0.079 0.000 2.484 158 Q HA 0.659 4.999 4.340 -0.000 0.000 0.285 158 Q C -1.923 174.161 176.000 0.140 0.000 1.097 158 Q CA -0.857 55.013 55.803 0.112 0.000 0.802 158 Q CB 2.413 31.229 28.738 0.130 0.000 1.444 158 Q HN 0.624 nan 8.270 nan 0.000 0.429 159 F N 2.850 122.741 119.950 -0.099 0.000 3.287 159 F HA 0.406 4.933 4.527 0.000 0.000 0.379 159 F C -1.981 173.808 175.800 -0.018 0.000 1.268 159 F CA -0.435 57.500 58.000 -0.108 0.000 1.220 159 F CB 0.854 39.837 39.000 -0.028 0.000 1.687 159 F HN 0.591 nan 8.300 nan 0.000 0.648 160 W N 3.054 124.003 121.300 -0.585 0.000 3.075 160 W HA 0.632 5.292 4.660 -0.001 0.000 0.334 160 W C 0.320 176.484 176.519 -0.591 0.000 1.243 160 W CA -1.341 55.586 57.345 -0.696 0.000 1.170 160 W CB 1.165 29.963 29.460 -1.102 0.000 1.452 160 W HN 1.128 nan 8.180 nan 0.000 0.572 161 G N 0.759 109.394 108.800 -0.274 0.000 2.157 161 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 161 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 161 G C -0.309 174.386 174.900 -0.342 0.000 0.979 161 G CA 0.272 45.240 45.100 -0.220 0.000 0.650 161 G HN 0.906 nan 8.290 nan 0.000 0.529 162 F N -0.592 119.161 119.950 -0.329 0.000 2.378 162 F HA 0.755 5.282 4.527 0.000 0.000 0.319 162 F C 0.907 176.655 175.800 -0.087 0.000 1.155 162 F CA -1.722 56.131 58.000 -0.246 0.000 1.157 162 F CB 0.508 39.321 39.000 -0.312 0.000 1.252 162 F HN 0.100 nan 8.300 nan 0.000 0.550 163 L N 2.274 123.623 121.223 0.208 0.000 2.525 163 L HA 0.195 4.534 4.340 -0.000 0.000 0.278 163 L C -0.275 176.721 176.870 0.210 0.000 1.218 163 L CA 0.352 55.279 54.840 0.145 0.000 0.878 163 L CB 0.190 42.331 42.059 0.136 0.000 1.127 163 L HN 0.705 nan 8.230 nan 0.000 0.492 164 R N 3.920 124.482 120.500 0.105 0.000 2.513 164 R HA 0.448 4.788 4.340 -0.000 0.000 0.301 164 R C -1.397 174.962 176.300 0.098 0.000 0.968 164 R CA -0.791 55.377 56.100 0.113 0.000 0.872 164 R CB 1.663 31.979 30.300 0.028 0.000 1.177 164 R HN 0.729 nan 8.270 nan 0.000 0.444 165 D N 0.396 120.871 120.400 0.125 0.000 3.009 165 D HA -0.050 4.590 4.640 -0.000 0.000 0.318 165 D C 0.521 176.862 176.300 0.068 0.000 1.273 165 D CA -0.666 53.397 54.000 0.105 0.000 1.001 165 D CB 0.069 40.960 40.800 0.153 0.000 1.411 165 D HN 0.384 nan 8.370 nan 0.000 0.577 166 E N -0.490 119.709 120.200 -0.001 0.000 2.516 166 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 166 E C 0.276 176.686 176.600 -0.317 0.000 1.069 166 E CA 0.758 57.059 56.400 -0.165 0.000 0.876 166 E CB -0.462 29.089 29.700 -0.248 0.000 0.843 166 E HN 0.556 nan 8.360 nan 0.000 0.530 167 Y N 0.965 121.289 120.300 0.040 0.000 2.467 167 Y HA 0.202 4.752 4.550 -0.000 0.000 0.250 167 Y C 0.606 176.535 175.900 0.048 0.000 1.155 167 Y CA 0.067 58.190 58.100 0.038 0.000 1.249 167 Y CB 0.861 39.342 38.460 0.035 0.000 1.146 167 Y HN -0.138 nan 8.280 nan 0.000 0.524 168 T N 0.093 114.743 114.554 0.159 0.000 2.799 168 T HA 0.256 4.606 4.350 -0.000 0.000 0.286 168 T C 1.062 175.830 174.700 0.114 0.000 0.973 168 T CA 0.090 62.286 62.100 0.160 0.000 1.035 168 T CB 1.314 70.307 68.868 0.208 0.000 0.932 168 T HN 0.348 nan 8.240 nan 0.000 0.469 169 T N -0.017 114.599 114.554 0.104 0.000 2.986 169 T HA 0.213 4.563 4.350 -0.000 0.000 0.264 169 T C 0.462 175.214 174.700 0.088 0.000 0.964 169 T CA -0.470 61.674 62.100 0.073 0.000 0.895 169 T CB -0.089 68.800 68.868 0.034 0.000 1.163 169 T HN 0.311 nan 8.240 nan 0.000 0.517 170 L N 2.987 124.278 121.223 0.114 0.000 2.499 170 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 170 L C -0.086 176.951 176.870 0.279 0.000 1.195 170 L CA 0.134 55.047 54.840 0.123 0.000 0.882 170 L CB 0.178 42.250 42.059 0.021 0.000 1.133 170 L HN 0.097 nan 8.230 nan 0.000 0.483 171 K N 4.392 124.923 120.400 0.218 0.000 2.143 171 K HA 0.288 4.608 4.320 -0.000 0.000 0.272 171 K C -0.342 176.455 176.600 0.328 0.000 1.001 171 K CA -0.623 55.808 56.287 0.240 0.000 0.915 171 K CB 0.875 33.469 32.500 0.157 0.000 1.047 171 K HN 0.619 nan 8.250 nan 0.000 0.458 172 E N 0.958 121.303 120.200 0.241 0.000 2.398 172 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 172 E C -0.240 176.410 176.600 0.084 0.000 1.046 172 E CA 0.410 56.873 56.400 0.104 0.000 0.908 172 E CB 1.089 30.700 29.700 -0.148 0.000 0.963 172 E HN 0.349 nan 8.360 nan 0.000 0.431 173 T N 1.496 116.010 114.554 -0.066 0.000 2.900 173 T HA 0.271 4.621 4.350 -0.000 0.000 0.303 173 T C -0.708 173.954 174.700 -0.064 0.000 1.142 173 T CA -0.652 61.512 62.100 0.107 0.000 1.007 173 T CB 0.686 69.685 68.868 0.218 0.000 1.156 173 T HN 0.575 nan 8.240 nan 0.000 0.490 174 W N 1.504 122.928 121.300 0.207 0.000 3.008 174 W HA 0.297 4.957 4.660 -0.000 0.000 0.355 174 W C -0.034 176.587 176.519 0.169 0.000 1.095 174 W CA -0.256 57.212 57.345 0.204 0.000 1.738 174 W CB 0.701 30.199 29.460 0.064 0.000 1.091 174 W HN 0.589 nan 8.180 nan 0.000 0.574 175 D N 0.788 121.372 120.400 0.307 0.000 2.764 175 D HA 0.219 4.859 4.640 -0.000 0.000 0.227 175 D C -0.591 175.822 176.300 0.189 0.000 1.347 175 D CA -0.056 54.073 54.000 0.216 0.000 0.953 175 D CB 1.173 42.094 40.800 0.203 0.000 1.476 175 D HN 0.006 nan 8.370 nan 0.000 0.585 176 R N 2.225 122.803 120.500 0.131 0.000 2.752 176 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 176 R C -0.943 175.365 176.300 0.013 0.000 1.026 176 R CA -0.911 55.259 56.100 0.116 0.000 0.901 176 R CB 0.666 31.059 30.300 0.155 0.000 1.243 176 R HN 0.201 nan 8.270 nan 0.000 0.463 177 I N 1.495 122.033 120.570 -0.052 0.000 2.519 177 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 177 I C -0.532 175.540 176.117 -0.076 0.000 1.047 177 I CA -0.770 60.426 61.300 -0.173 0.000 1.381 177 I CB 1.259 39.012 38.000 -0.411 0.000 1.417 177 I HN 0.392 nan 8.210 nan 0.000 0.540 178 L N 6.280 127.459 121.223 -0.073 0.000 2.376 178 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 178 L C -0.639 176.292 176.870 0.101 0.000 0.987 178 L CA 0.250 55.104 54.840 0.022 0.000 0.828 178 L CB 1.600 43.659 42.059 0.000 0.000 1.249 178 L HN 0.560 nan 8.230 nan 0.000 0.409 179 S N 3.004 118.748 115.700 0.073 0.000 2.541 179 S HA 0.898 5.368 4.470 -0.000 0.000 0.280 179 S C -0.921 173.692 174.600 0.020 0.000 1.112 179 S CA -0.166 58.065 58.200 0.051 0.000 0.925 179 S CB 1.515 64.722 63.200 0.011 0.000 1.067 179 S HN 0.909 nan 8.310 nan 0.000 0.479 180 T N 1.798 116.320 114.554 -0.053 0.000 2.749 180 T HA 0.436 4.786 4.350 -0.000 0.000 0.310 180 T C -2.474 172.167 174.700 -0.099 0.000 1.496 180 T CA -0.612 61.445 62.100 -0.071 0.000 1.006 180 T CB 1.392 70.225 68.868 -0.057 0.000 1.457 180 T HN 0.572 nan 8.240 nan 0.000 0.497 181 D N 2.147 122.508 120.400 -0.065 0.000 2.381 181 D HA 0.441 5.081 4.640 -0.000 0.000 0.235 181 D C -0.237 176.045 176.300 -0.031 0.000 1.068 181 D CA -0.144 53.825 54.000 -0.053 0.000 0.832 181 D CB 1.845 42.626 40.800 -0.033 0.000 1.101 181 D HN 0.304 nan 8.370 nan 0.000 0.515 182 V N 2.682 122.578 119.914 -0.031 0.000 2.488 182 V HA 0.116 4.236 4.120 -0.000 0.000 0.277 182 V C 0.422 176.538 176.094 0.036 0.000 1.046 182 V CA -0.027 62.290 62.300 0.028 0.000 0.986 182 V CB 1.346 33.191 31.823 0.036 0.000 0.989 182 V HN 0.451 nan 8.190 nan 0.000 0.475 183 D N 4.084 124.512 120.400 0.047 0.000 2.469 183 D HA 0.602 5.242 4.640 -0.000 0.000 0.251 183 D C -0.647 175.605 176.300 -0.079 0.000 1.173 183 D CA -0.140 53.857 54.000 -0.005 0.000 0.882 183 D CB 1.865 42.659 40.800 -0.009 0.000 1.129 183 D HN 0.666 nan 8.370 nan 0.000 0.549 184 A N 2.830 125.564 122.820 -0.143 0.000 2.343 184 A HA 0.697 5.017 4.320 -0.000 0.000 0.316 184 A C -0.434 177.050 177.584 -0.168 0.000 1.104 184 A CA -0.516 51.297 52.037 -0.373 0.000 0.768 184 A CB 1.600 20.311 19.000 -0.481 0.000 1.213 184 A HN 0.358 nan 8.150 nan 0.000 0.456 185 T N 2.333 116.766 114.554 -0.202 0.000 2.848 185 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 185 T C -1.016 173.636 174.700 -0.079 0.000 0.995 185 T CA -0.071 61.870 62.100 -0.265 0.000 0.970 185 T CB 0.616 69.353 68.868 -0.219 0.000 0.976 185 T HN 0.739 nan 8.240 nan 0.000 0.441 186 W N 2.095 123.310 121.300 -0.142 0.000 2.532 186 W HA 0.691 5.351 4.660 -0.000 0.000 0.321 186 W C -0.429 175.955 176.519 -0.224 0.000 1.037 186 W CA -1.074 56.138 57.345 -0.222 0.000 1.220 186 W CB 0.875 30.147 29.460 -0.313 0.000 1.361 186 W HN 0.464 nan 8.180 nan 0.000 0.468 187 Q N 3.061 122.806 119.800 -0.092 0.000 2.278 187 Q HA 0.253 4.593 4.340 -0.000 0.000 0.257 187 Q C -1.039 174.898 176.000 -0.105 0.000 0.928 187 Q CA -0.665 55.094 55.803 -0.073 0.000 0.932 187 Q CB 1.028 29.747 28.738 -0.032 0.000 1.221 187 Q HN 0.727 nan 8.270 nan 0.000 0.434 188 W N 3.179 124.522 121.300 0.070 0.000 2.215 188 W HA 0.205 4.866 4.660 0.000 0.000 0.342 188 W C 0.578 176.993 176.519 -0.174 0.000 1.237 188 W CA -0.259 57.099 57.345 0.022 0.000 1.283 188 W CB 0.507 30.061 29.460 0.156 0.000 1.131 188 W HN 0.456 nan 8.180 nan 0.000 0.606 189 K N 3.064 123.437 120.400 -0.045 0.000 2.355 189 K HA -0.057 4.263 4.320 -0.000 0.000 0.270 189 K C 0.484 176.812 176.600 -0.452 0.000 1.003 189 K CA -0.513 55.658 56.287 -0.193 0.000 0.957 189 K CB 0.386 32.790 32.500 -0.161 0.000 0.939 189 K HN 0.565 nan 8.250 nan 0.000 0.482 190 N N 2.769 121.312 118.700 -0.262 0.000 2.407 190 N HA -0.061 4.679 4.740 -0.000 0.000 0.250 190 N C -1.256 174.080 175.510 -0.289 0.000 1.236 190 N CA 0.412 53.337 53.050 -0.208 0.000 0.879 190 N CB 0.172 38.623 38.487 -0.059 0.000 1.088 190 N HN 0.295 nan 8.380 nan 0.000 0.450 191 F N 0.463 120.469 119.950 0.094 0.000 2.492 191 F HA 0.200 4.727 4.527 -0.000 0.000 0.327 191 F C 1.755 177.594 175.800 0.065 0.000 1.079 191 F CA -0.776 57.280 58.000 0.093 0.000 0.967 191 F CB 1.699 40.758 39.000 0.099 0.000 1.169 191 F HN 0.552 nan 8.300 nan 0.000 0.472 192 S N 0.251 116.110 115.700 0.265 0.000 2.428 192 S HA 0.437 4.907 4.470 -0.000 0.000 0.230 192 S C 0.756 175.427 174.600 0.119 0.000 1.014 192 S CA 0.615 58.905 58.200 0.149 0.000 0.957 192 S CB -0.309 62.961 63.200 0.117 0.000 0.784 192 S HN 1.062 nan 8.310 nan 0.000 0.499 193 G N -0.368 108.510 108.800 0.130 0.000 2.325 193 G HA2 0.378 4.338 3.960 -0.000 0.000 0.295 193 G HA3 0.378 4.338 3.960 -0.000 0.000 0.295 193 G C -0.068 174.852 174.900 0.033 0.000 1.274 193 G CA -0.309 44.831 45.100 0.068 0.000 0.857 193 G HN 0.137 nan 8.290 nan 0.000 0.499 194 L N 0.164 121.384 121.223 -0.005 0.000 2.042 194 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 194 L C 3.057 179.895 176.870 -0.053 0.000 1.076 194 L CA 2.398 57.214 54.840 -0.041 0.000 0.749 194 L CB -0.159 41.876 42.059 -0.040 0.000 0.893 194 L HN 0.822 nan 8.230 nan 0.000 0.432 195 Q N -0.076 119.704 119.800 -0.033 0.000 2.096 195 Q HA -0.304 4.036 4.340 -0.000 0.000 0.204 195 Q C 2.024 177.990 176.000 -0.057 0.000 0.982 195 Q CA 2.060 57.838 55.803 -0.041 0.000 0.850 195 Q CB -0.052 28.671 28.738 -0.024 0.000 0.901 195 Q HN 0.505 nan 8.270 nan 0.000 0.422 196 E N -0.721 119.467 120.200 -0.020 0.000 2.110 196 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 196 E C 1.969 178.483 176.600 -0.143 0.000 0.988 196 E CA 1.244 57.641 56.400 -0.004 0.000 0.804 196 E CB 0.175 29.980 29.700 0.175 0.000 0.745 196 E HN 0.260 nan 8.360 nan 0.000 0.458 197 V N 0.916 120.681 119.914 -0.248 0.000 2.343 197 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 197 V C 2.389 178.374 176.094 -0.182 0.000 1.051 197 V CA 1.838 63.887 62.300 -0.419 0.000 1.036 197 V CB -0.491 31.129 31.823 -0.339 0.000 0.654 197 V HN 0.242 nan 8.190 nan 0.000 0.451 198 R N 0.652 121.074 120.500 -0.129 0.000 2.127 198 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 198 R C 2.572 178.794 176.300 -0.131 0.000 1.134 198 R CA 1.680 57.726 56.100 -0.090 0.000 0.975 198 R CB -0.466 29.789 30.300 -0.075 0.000 0.865 198 R HN 0.699 nan 8.270 nan 0.000 0.447 199 S N -0.185 115.393 115.700 -0.203 0.000 2.447 199 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 199 S C 1.322 175.672 174.600 -0.417 0.000 1.006 199 S CA 0.832 58.849 58.200 -0.305 0.000 0.957 199 S CB -0.114 62.861 63.200 -0.374 0.000 0.773 199 S HN 0.396 nan 8.310 nan 0.000 0.507 200 H N 0.213 119.137 119.070 -0.243 0.000 2.549 200 H HA 0.380 4.936 4.556 -0.000 0.000 0.279 200 H C 1.886 176.849 175.328 -0.609 0.000 1.018 200 H CA 0.197 56.007 56.048 -0.397 0.000 1.175 200 H CB 0.100 29.574 29.762 -0.479 0.000 1.485 200 H HN 0.241 nan 8.280 nan 0.000 0.543 201 V N 2.228 122.003 119.914 -0.233 0.000 2.252 201 V HA -0.265 3.855 4.120 -0.000 0.000 0.255 201 V C -0.395 175.622 176.094 -0.129 0.000 1.071 201 V CA 2.387 64.638 62.300 -0.082 0.000 1.050 201 V CB -1.208 30.633 31.823 0.030 0.000 0.654 201 V HN 0.381 nan 8.190 nan 0.000 0.448 202 P HA -0.136 nan 4.420 nan 0.000 0.221 202 P C 1.345 178.611 177.300 -0.058 0.000 1.145 202 P CA 1.272 64.345 63.100 -0.045 0.000 0.795 202 P CB -0.128 31.553 31.700 -0.031 0.000 0.775 203 K N -1.854 118.417 120.400 -0.215 0.000 2.365 203 K HA -0.016 4.304 4.320 -0.000 0.000 0.199 203 K C 1.590 178.201 176.600 0.018 0.000 1.045 203 K CA 0.882 57.096 56.287 -0.123 0.000 0.962 203 K CB -0.413 31.997 32.500 -0.150 0.000 0.759 203 K HN 0.166 nan 8.250 nan 0.000 0.469 204 F N 2.198 122.232 119.950 0.140 0.000 2.060 204 F HA -0.137 4.390 4.527 -0.000 0.000 0.295 204 F C 2.044 178.060 175.800 0.360 0.000 1.120 204 F CA 1.134 59.274 58.000 0.234 0.000 1.205 204 F CB -0.782 38.239 39.000 0.036 0.000 0.986 204 F HN -0.035 nan 8.300 nan 0.000 0.470 205 D N 0.132 120.788 120.400 0.426 0.000 2.149 205 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 205 D C 2.296 178.847 176.300 0.420 0.000 0.990 205 D CA 1.488 55.724 54.000 0.394 0.000 0.839 205 D CB -0.627 40.321 40.800 0.247 0.000 0.948 205 D HN 0.226 nan 8.370 nan 0.000 0.460 206 A N 0.024 123.013 122.820 0.282 0.000 1.930 206 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 206 A C 2.312 179.987 177.584 0.152 0.000 1.175 206 A CA 1.760 53.909 52.037 0.187 0.000 0.627 206 A CB -0.646 18.425 19.000 0.117 0.000 0.815 206 A HN 0.206 nan 8.150 nan 0.000 0.443 207 T N -1.784 112.908 114.554 0.231 0.000 2.904 207 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 207 T C 1.441 176.078 174.700 -0.105 0.000 1.059 207 T CA 1.190 63.327 62.100 0.061 0.000 1.137 207 T CB -0.277 68.724 68.868 0.221 0.000 0.879 207 T HN 0.765 nan 8.240 nan 0.000 0.467 208 W N 2.396 123.755 121.300 0.097 0.000 2.379 208 W HA 0.005 4.665 4.660 0.000 0.000 0.307 208 W C 2.479 178.995 176.519 -0.006 0.000 1.200 208 W CA 1.048 58.480 57.345 0.146 0.000 1.297 208 W CB -0.611 29.078 29.460 0.382 0.000 1.140 208 W HN 0.196 nan 8.180 nan 0.000 0.507 209 A N -0.060 122.696 122.820 -0.107 0.000 1.933 209 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 209 A C 1.918 179.274 177.584 -0.381 0.000 1.175 209 A CA 2.467 54.265 52.037 -0.399 0.000 0.628 209 A CB -1.381 17.614 19.000 -0.008 0.000 0.814 209 A HN 0.341 nan 8.150 nan 0.000 0.444 210 T N 0.146 114.537 114.554 -0.271 0.000 2.777 210 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 210 T C 2.246 176.735 174.700 -0.353 0.000 1.040 210 T CA 1.545 63.486 62.100 -0.264 0.000 1.141 210 T CB -0.435 68.306 68.868 -0.212 0.000 0.868 210 T HN 0.599 nan 8.240 nan 0.000 0.444 211 A N 1.551 124.050 122.820 -0.535 0.000 1.902 211 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 211 A C 2.289 179.660 177.584 -0.356 0.000 1.181 211 A CA 1.822 53.531 52.037 -0.546 0.000 0.623 211 A CB -0.583 17.781 19.000 -1.060 0.000 0.818 211 A HN 0.403 nan 8.150 nan 0.000 0.443 212 R N -0.282 119.937 120.500 -0.469 0.000 2.070 212 R HA -0.194 4.146 4.340 -0.000 0.000 0.233 212 R C 2.359 178.516 176.300 -0.237 0.000 1.137 212 R CA 1.871 57.745 56.100 -0.375 0.000 0.945 212 R CB -0.345 29.566 30.300 -0.649 0.000 0.845 212 R HN 0.749 nan 8.270 nan 0.000 0.430 213 E N -0.108 119.943 120.200 -0.250 0.000 2.058 213 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 213 E C 1.842 178.381 176.600 -0.103 0.000 0.997 213 E CA 1.681 57.990 56.400 -0.152 0.000 0.801 213 E CB 0.012 29.627 29.700 -0.142 0.000 0.746 213 E HN 0.243 nan 8.360 nan 0.000 0.450 214 V N 1.043 120.887 119.914 -0.116 0.000 2.343 214 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 214 V C 2.443 178.516 176.094 -0.036 0.000 1.051 214 V CA 2.139 64.393 62.300 -0.078 0.000 1.036 214 V CB -0.689 31.077 31.823 -0.096 0.000 0.654 214 V HN 0.400 nan 8.190 nan 0.000 0.451 215 T N 0.350 114.892 114.554 -0.021 0.000 2.652 215 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 215 T C 1.870 176.593 174.700 0.039 0.000 1.039 215 T CA 1.715 63.838 62.100 0.039 0.000 1.153 215 T CB -0.294 68.622 68.868 0.080 0.000 0.863 215 T HN 0.286 nan 8.240 nan 0.000 0.428 216 L N 0.450 121.675 121.223 0.004 0.000 2.027 216 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 216 L C 2.767 179.684 176.870 0.079 0.000 1.074 216 L CA 1.385 56.245 54.840 0.033 0.000 0.745 216 L CB -0.430 41.622 42.059 -0.012 0.000 0.898 216 L HN 0.198 nan 8.230 nan 0.000 0.433 217 K N -0.416 120.001 120.400 0.028 0.000 2.057 217 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 217 K C 2.014 178.630 176.600 0.026 0.000 1.050 217 K CA 1.818 58.117 56.287 0.020 0.000 0.935 217 K CB -0.000 32.494 32.500 -0.010 0.000 0.715 217 K HN 0.227 nan 8.250 nan 0.000 0.439 218 T N 0.833 115.401 114.554 0.023 0.000 2.821 218 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 218 T C 1.389 176.108 174.700 0.031 0.000 1.046 218 T CA 1.287 63.391 62.100 0.007 0.000 1.139 218 T CB -0.331 68.525 68.868 -0.019 0.000 0.871 218 T HN 0.272 nan 8.240 nan 0.000 0.454 219 F N 2.277 122.192 119.950 -0.059 0.000 2.075 219 F HA 0.015 4.542 4.527 0.000 0.000 0.297 219 F C 2.469 178.244 175.800 -0.041 0.000 1.113 219 F CA 1.133 59.100 58.000 -0.054 0.000 1.218 219 F CB -0.650 38.320 39.000 -0.049 0.000 0.984 219 F HN 0.133 nan 8.300 nan 0.000 0.472 220 A N -0.264 122.595 122.820 0.066 0.000 1.933 220 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 220 A C 2.074 179.599 177.584 -0.099 0.000 1.175 220 A CA 2.009 54.026 52.037 -0.032 0.000 0.628 220 A CB -0.716 18.325 19.000 0.068 0.000 0.814 220 A HN 0.600 nan 8.150 nan 0.000 0.444 221 E N -0.692 119.467 120.200 -0.068 0.000 2.307 221 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 221 E C -0.131 176.425 176.600 -0.073 0.000 0.975 221 E CA -0.061 56.304 56.400 -0.058 0.000 0.878 221 E CB 0.090 29.771 29.700 -0.031 0.000 0.845 221 E HN 0.508 nan 8.360 nan 0.000 0.488 222 D N 1.325 121.669 120.400 -0.093 0.000 2.458 222 D HA -0.052 4.588 4.640 -0.000 0.000 0.243 222 D C -0.262 175.980 176.300 -0.096 0.000 1.146 222 D CA 0.170 54.121 54.000 -0.082 0.000 0.877 222 D CB 0.417 41.167 40.800 -0.083 0.000 1.176 222 D HN -0.131 nan 8.370 nan 0.000 0.461 223 N N 2.799 121.470 118.700 -0.048 0.000 2.663 223 N HA -0.025 4.715 4.740 -0.000 0.000 0.250 223 N C -0.918 174.579 175.510 -0.022 0.000 1.129 223 N CA -0.064 52.970 53.050 -0.027 0.000 0.995 223 N CB 0.070 38.568 38.487 0.018 0.000 1.324 223 N HN 0.219 nan 8.380 nan 0.000 0.512 224 S N 2.101 117.766 115.700 -0.060 0.000 2.515 224 S HA 0.210 4.679 4.470 -0.000 0.000 0.285 224 S C 1.282 175.868 174.600 -0.024 0.000 1.265 224 S CA -0.213 57.953 58.200 -0.056 0.000 1.079 224 S CB 0.545 63.687 63.200 -0.098 0.000 0.877 224 S HN 0.552 nan 8.310 nan 0.000 0.493 225 A N 4.116 126.913 122.820 -0.037 0.000 2.081 225 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 225 A C 0.807 178.381 177.584 -0.017 0.000 1.158 225 A CA 0.678 52.662 52.037 -0.089 0.000 0.724 225 A CB -0.330 18.588 19.000 -0.135 0.000 0.826 225 A HN 1.572 nan 8.150 nan 0.000 0.463 226 S N -3.882 111.834 115.700 0.026 0.000 2.686 226 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 226 S C 0.333 174.925 174.600 -0.013 0.000 1.060 226 S CA -0.021 58.221 58.200 0.072 0.000 0.845 226 S CB 0.361 63.662 63.200 0.169 0.000 1.086 226 S HN 0.314 nan 8.310 nan 0.000 0.461 227 V N 1.673 121.550 119.914 -0.060 0.000 2.343 227 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 227 V C 2.754 178.832 176.094 -0.027 0.000 1.051 227 V CA 2.535 64.808 62.300 -0.044 0.000 1.036 227 V CB -1.272 30.513 31.823 -0.063 0.000 0.654 227 V HN 0.883 nan 8.190 nan 0.000 0.451 228 Q N 0.343 120.133 119.800 -0.018 0.000 2.077 228 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 228 Q C 2.321 178.331 176.000 0.017 0.000 0.989 228 Q CA 2.334 58.139 55.803 0.003 0.000 0.853 228 Q CB -0.663 28.080 28.738 0.008 0.000 0.907 228 Q HN 0.678 nan 8.270 nan 0.000 0.418 229 A N -0.507 122.317 122.820 0.006 0.000 1.897 229 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 229 A C 2.226 179.827 177.584 0.028 0.000 1.181 229 A CA 1.670 53.717 52.037 0.016 0.000 0.620 229 A CB -0.741 18.250 19.000 -0.015 0.000 0.821 229 A HN 0.374 nan 8.150 nan 0.000 0.443 230 T N 0.916 115.463 114.554 -0.011 0.000 2.777 230 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 230 T C 2.029 176.673 174.700 -0.093 0.000 1.040 230 T CA 1.785 63.863 62.100 -0.038 0.000 1.141 230 T CB -0.407 68.437 68.868 -0.039 0.000 0.868 230 T HN 0.708 nan 8.240 nan 0.000 0.444 231 M N 0.007 119.534 119.600 -0.123 0.000 2.175 231 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 231 M C 2.268 178.423 176.300 -0.241 0.000 1.063 231 M CA 1.644 56.754 55.300 -0.316 0.000 1.119 231 M CB -0.818 31.613 32.600 -0.280 0.000 1.377 231 M HN 0.197 nan 8.290 nan 0.000 0.415 232 Y N 1.950 122.162 120.300 -0.146 0.000 2.181 232 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 232 Y C 2.081 177.934 175.900 -0.078 0.000 1.146 232 Y CA 2.021 60.074 58.100 -0.079 0.000 1.164 232 Y CB -0.264 38.168 38.460 -0.046 0.000 0.982 232 Y HN 0.268 nan 8.280 nan 0.000 0.515 233 K N -0.469 119.891 120.400 -0.066 0.000 2.097 233 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 233 K C 2.089 178.579 176.600 -0.183 0.000 1.049 233 K CA 1.997 58.213 56.287 -0.118 0.000 0.933 233 K CB -0.263 32.215 32.500 -0.037 0.000 0.717 233 K HN 0.403 nan 8.250 nan 0.000 0.442 234 M N 0.381 119.856 119.600 -0.208 0.000 2.067 234 M HA -0.148 4.331 4.480 -0.000 0.000 0.260 234 M C 2.478 178.718 176.300 -0.100 0.000 1.069 234 M CA 1.719 56.917 55.300 -0.171 0.000 1.117 234 M CB -0.364 32.050 32.600 -0.311 0.000 1.334 234 M HN 0.205 nan 8.290 nan 0.000 0.407 235 A N -0.200 122.554 122.820 -0.110 0.000 1.902 235 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 235 A C 1.994 179.472 177.584 -0.177 0.000 1.181 235 A CA 1.836 53.872 52.037 -0.001 0.000 0.623 235 A CB -0.785 18.231 19.000 0.027 0.000 0.818 235 A HN 0.534 nan 8.150 nan 0.000 0.443 236 E N -0.483 119.498 120.200 -0.366 0.000 2.058 236 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 236 E C 2.295 178.783 176.600 -0.187 0.000 0.997 236 E CA 1.582 57.774 56.400 -0.347 0.000 0.801 236 E CB -0.131 29.311 29.700 -0.430 0.000 0.746 236 E HN 0.776 nan 8.360 nan 0.000 0.450 237 Q N -0.031 119.676 119.800 -0.155 0.000 2.119 237 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 237 Q C 2.279 178.208 176.000 -0.117 0.000 0.972 237 Q CA 1.115 56.849 55.803 -0.114 0.000 0.847 237 Q CB -0.057 28.623 28.738 -0.097 0.000 0.903 237 Q HN 0.367 nan 8.270 nan 0.000 0.433 238 I N 0.583 121.079 120.570 -0.123 0.000 2.226 238 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 238 I C 2.146 178.167 176.117 -0.161 0.000 1.100 238 I CA 1.065 62.267 61.300 -0.163 0.000 1.374 238 I CB -0.217 37.679 38.000 -0.174 0.000 1.057 238 I HN 0.209 nan 8.210 nan 0.000 0.413 239 L N 0.446 121.591 121.223 -0.131 0.000 2.131 239 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 239 L C 2.695 179.506 176.870 -0.098 0.000 1.092 239 L CA 1.228 55.998 54.840 -0.115 0.000 0.759 239 L CB -0.552 41.449 42.059 -0.096 0.000 0.903 239 L HN 0.264 nan 8.230 nan 0.000 0.435 240 A N -0.478 122.287 122.820 -0.093 0.000 2.067 240 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 240 A C 2.196 179.739 177.584 -0.068 0.000 1.156 240 A CA 0.687 52.682 52.037 -0.071 0.000 0.683 240 A CB -0.200 18.762 19.000 -0.064 0.000 0.808 240 A HN 0.301 nan 8.150 nan 0.000 0.455 241 R N -1.332 119.114 120.500 -0.089 0.000 2.254 241 R HA 0.082 4.422 4.340 -0.000 0.000 0.195 241 R C 0.096 176.350 176.300 -0.076 0.000 0.957 241 R CA 0.474 56.525 56.100 -0.082 0.000 1.024 241 R CB 0.099 30.339 30.300 -0.100 0.000 0.952 241 R HN 0.477 nan 8.270 nan 0.000 0.484 242 Q N 0.383 120.125 119.800 -0.096 0.000 2.374 242 Q HA 0.127 4.466 4.340 -0.000 0.000 0.250 242 Q C -0.216 175.735 176.000 -0.082 0.000 0.918 242 Q CA -0.165 55.588 55.803 -0.084 0.000 0.778 242 Q CB 1.797 30.445 28.738 -0.150 0.000 1.328 242 Q HN -0.243 nan 8.270 nan 0.000 0.445 243 Q N 2.575 122.357 119.800 -0.031 0.000 2.297 243 Q HA 0.095 4.435 4.340 -0.000 0.000 0.204 243 Q C 0.653 176.643 176.000 -0.017 0.000 0.962 243 Q CA 0.852 56.642 55.803 -0.022 0.000 0.879 243 Q CB 0.259 28.999 28.738 0.004 0.000 0.947 243 Q HN 0.690 nan 8.270 nan 0.000 0.462 244 L N -0.018 121.216 121.223 0.018 0.000 2.552 244 L HA 0.052 4.392 4.340 -0.000 0.000 0.227 244 L C -0.048 176.822 176.870 0.001 0.000 1.146 244 L CA 0.451 55.339 54.840 0.080 0.000 0.858 244 L CB -0.291 41.933 42.059 0.275 0.000 0.969 244 L HN 0.120 nan 8.230 nan 0.000 0.451 245 I N -0.243 120.218 120.570 -0.182 0.000 2.371 245 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 245 I C 1.551 177.585 176.117 -0.139 0.000 1.028 245 I CA 0.060 61.188 61.300 -0.287 0.000 1.345 245 I CB 1.125 38.915 38.000 -0.350 0.000 1.407 245 I HN 0.113 nan 8.210 nan 0.000 0.501 246 E N 3.254 123.391 120.200 -0.105 0.000 2.127 246 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 246 E C 0.426 176.998 176.600 -0.048 0.000 0.964 246 E CA 0.847 57.211 56.400 -0.060 0.000 0.832 246 E CB 0.509 30.183 29.700 -0.043 0.000 0.790 246 E HN 0.755 nan 8.360 nan 0.000 0.465 247 T N -2.116 112.409 114.554 -0.048 0.000 2.916 247 T HA 0.574 4.924 4.350 -0.000 0.000 0.305 247 T C -0.565 174.129 174.700 -0.011 0.000 1.119 247 T CA -0.879 61.208 62.100 -0.022 0.000 1.008 247 T CB 2.046 70.909 68.868 -0.008 0.000 1.129 247 T HN -0.222 nan 8.240 nan 0.000 0.480 248 V N 2.149 122.070 119.914 0.012 0.000 2.459 248 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 248 V C -0.093 176.028 176.094 0.045 0.000 1.029 248 V CA -0.683 61.639 62.300 0.038 0.000 0.874 248 V CB 1.385 33.243 31.823 0.057 0.000 0.985 248 V HN 1.079 nan 8.190 nan 0.000 0.438 249 E N 3.261 123.455 120.200 -0.011 0.000 2.210 249 E HA 0.557 4.907 4.350 -0.000 0.000 0.266 249 E C -2.045 174.505 176.600 -0.083 0.000 0.883 249 E CA -0.575 55.828 56.400 0.005 0.000 0.761 249 E CB 1.724 31.415 29.700 -0.016 0.000 1.156 249 E HN 0.610 nan 8.360 nan 0.000 0.412 250 Y N 1.689 122.010 120.300 0.034 0.000 2.429 250 Y HA 0.437 4.987 4.550 -0.000 0.000 0.342 250 Y C -0.270 175.640 175.900 0.017 0.000 1.004 250 Y CA -0.522 57.597 58.100 0.031 0.000 1.075 250 Y CB 2.512 40.991 38.460 0.032 0.000 1.214 250 Y HN 0.426 nan 8.280 nan 0.000 0.455 251 S N 4.838 120.633 115.700 0.157 0.000 2.779 251 S HA 0.662 5.132 4.470 -0.000 0.000 0.293 251 S C -1.746 172.906 174.600 0.086 0.000 1.150 251 S CA -0.545 57.708 58.200 0.088 0.000 1.057 251 S CB -0.030 63.189 63.200 0.031 0.000 1.021 251 S HN 0.606 nan 8.310 nan 0.000 0.485 252 L N 6.638 127.903 121.223 0.069 0.000 2.372 252 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 252 L C -2.347 174.519 176.870 -0.007 0.000 0.988 252 L CA -2.153 52.710 54.840 0.038 0.000 0.833 252 L CB 2.439 44.526 42.059 0.047 0.000 1.236 252 L HN 0.446 nan 8.230 nan 0.000 0.410 253 P HA 0.069 nan 4.420 nan 0.000 0.275 253 P C -1.081 176.159 177.300 -0.100 0.000 1.228 253 P CA -0.397 62.664 63.100 -0.064 0.000 0.786 253 P CB 1.087 32.748 31.700 -0.064 0.000 0.927 254 N N 2.492 121.088 118.700 -0.173 0.000 2.546 254 N HA 0.112 4.852 4.740 -0.000 0.000 0.238 254 N C -0.760 174.446 175.510 -0.507 0.000 0.984 254 N CA -0.355 52.542 53.050 -0.255 0.000 0.935 254 N CB 0.166 38.519 38.487 -0.222 0.000 1.122 254 N HN 0.128 nan 8.380 nan 0.000 0.510 255 K N 3.421 123.656 120.400 -0.274 0.000 2.292 255 K HA 0.175 4.495 4.320 -0.000 0.000 0.290 255 K C -0.305 176.245 176.600 -0.082 0.000 1.083 255 K CA -0.491 55.671 56.287 -0.209 0.000 0.918 255 K CB 0.460 32.951 32.500 -0.014 0.000 1.089 255 K HN 0.487 nan 8.250 nan 0.000 0.473 256 H N 2.299 121.389 119.070 0.033 0.000 2.652 256 H HA 0.089 4.645 4.556 -0.000 0.000 0.349 256 H C -0.638 174.684 175.328 -0.009 0.000 1.099 256 H CA 0.071 56.167 56.048 0.080 0.000 1.417 256 H CB 0.436 30.219 29.762 0.035 0.000 1.457 256 H HN 0.419 nan 8.280 nan 0.000 0.568 257 Y N 2.436 122.843 120.300 0.179 0.000 2.376 257 Y HA 0.165 4.715 4.550 -0.000 0.000 0.326 257 Y C -0.421 175.789 175.900 0.516 0.000 0.970 257 Y CA -0.708 57.507 58.100 0.191 0.000 1.248 257 Y CB 0.484 38.985 38.460 0.068 0.000 1.117 257 Y HN 0.394 nan 8.280 nan 0.000 0.476 258 F N 1.846 122.001 119.950 0.342 0.000 2.384 258 F HA 0.293 4.820 4.527 -0.000 0.000 0.338 258 F C 0.910 176.878 175.800 0.279 0.000 1.103 258 F CA -1.644 56.523 58.000 0.278 0.000 1.157 258 F CB 0.765 39.847 39.000 0.136 0.000 1.167 258 F HN 0.435 nan 8.300 nan 0.000 0.529 259 E N 2.386 122.765 120.200 0.298 0.000 2.398 259 E HA 0.224 4.574 4.350 -0.000 0.000 0.263 259 E C -0.658 175.929 176.600 -0.022 0.000 1.046 259 E CA 0.001 56.325 56.400 -0.126 0.000 0.908 259 E CB 0.968 30.602 29.700 -0.110 0.000 0.963 259 E HN 0.362 nan 8.360 nan 0.000 0.431 260 I N 2.248 122.758 120.570 -0.100 0.000 2.355 260 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 260 I C -0.159 175.971 176.117 0.022 0.000 0.999 260 I CA -0.717 60.596 61.300 0.021 0.000 1.163 260 I CB 1.265 39.291 38.000 0.043 0.000 1.316 260 I HN 0.348 nan 8.210 nan 0.000 0.454 261 D N 7.443 127.897 120.400 0.090 0.000 2.338 261 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 261 D C 0.319 176.723 176.300 0.173 0.000 1.237 261 D CA 0.219 54.283 54.000 0.107 0.000 0.883 261 D CB 1.098 41.980 40.800 0.136 0.000 1.087 261 D HN 0.482 nan 8.370 nan 0.000 0.485 262 L N 3.052 124.264 121.223 -0.018 0.000 2.769 262 L HA 0.016 4.356 4.340 -0.000 0.000 0.240 262 L C 2.154 178.746 176.870 -0.463 0.000 1.163 262 L CA -0.090 54.578 54.840 -0.287 0.000 0.962 262 L CB 0.062 41.982 42.059 -0.232 0.000 1.258 262 L HN 0.347 nan 8.230 nan 0.000 0.513 263 S N 0.208 115.794 115.700 -0.191 0.000 2.442 263 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 263 S C 1.721 176.254 174.600 -0.111 0.000 1.007 263 S CA 0.447 58.575 58.200 -0.120 0.000 0.965 263 S CB -0.478 62.717 63.200 -0.008 0.000 0.773 263 S HN 0.700 nan 8.310 nan 0.000 0.504 264 W N 1.646 122.974 121.300 0.047 0.000 2.611 264 W HA 0.163 4.823 4.660 -0.000 0.000 0.251 264 W C 0.623 177.183 176.519 0.067 0.000 1.265 264 W CA 0.384 57.755 57.345 0.044 0.000 1.295 264 W CB -1.119 28.368 29.460 0.046 0.000 1.129 264 W HN 0.521 nan 8.180 nan 0.000 0.630 265 H N 1.754 120.340 119.070 -0.806 0.000 2.683 265 H HA 0.253 4.809 4.556 -0.000 0.000 0.270 265 H C 0.522 175.640 175.328 -0.351 0.000 1.201 265 H CA -0.586 55.056 56.048 -0.676 0.000 1.277 265 H CB -0.117 28.904 29.762 -1.236 0.000 1.400 265 H HN -0.009 nan 8.280 nan 0.000 0.504 266 K N 3.553 123.676 120.400 -0.462 0.000 3.069 266 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 266 K C 0.926 177.423 176.600 -0.172 0.000 1.082 266 K CA 0.696 56.796 56.287 -0.311 0.000 0.782 266 K CB -1.633 30.642 32.500 -0.374 0.000 1.230 266 K HN 1.084 nan 8.250 nan 0.000 0.488 267 G N 0.174 108.890 108.800 -0.140 0.000 2.187 267 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 267 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 267 G C 0.148 174.995 174.900 -0.089 0.000 1.000 267 G CA 0.254 45.300 45.100 -0.090 0.000 0.718 267 G HN 0.250 nan 8.290 nan 0.000 0.519 268 L N 0.428 121.581 121.223 -0.116 0.000 2.615 268 L HA 0.190 4.530 4.340 -0.000 0.000 0.284 268 L C 0.521 177.340 176.870 -0.084 0.000 1.237 268 L CA 0.530 55.315 54.840 -0.091 0.000 0.905 268 L CB 0.469 42.468 42.059 -0.101 0.000 1.149 268 L HN 0.311 nan 8.230 nan 0.000 0.499 269 Q N 4.304 124.071 119.800 -0.056 0.000 2.368 269 Q HA 0.229 4.569 4.340 -0.000 0.000 0.256 269 Q C -0.111 175.864 176.000 -0.042 0.000 0.980 269 Q CA 0.028 55.807 55.803 -0.041 0.000 0.887 269 Q CB 0.896 29.619 28.738 -0.025 0.000 1.221 269 Q HN 0.577 nan 8.270 nan 0.000 0.458 270 N N 0.954 119.623 118.700 -0.053 0.000 2.232 270 N HA 0.014 4.754 4.740 -0.000 0.000 0.240 270 N C -0.976 174.474 175.510 -0.102 0.000 1.307 270 N CA 0.097 53.102 53.050 -0.074 0.000 0.859 270 N CB 0.881 39.315 38.487 -0.088 0.000 1.260 270 N HN 0.490 nan 8.380 nan 0.000 0.501 271 T N -4.258 110.263 114.554 -0.055 0.000 2.940 271 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 271 T C 1.100 175.803 174.700 0.005 0.000 1.045 271 T CA -0.095 61.980 62.100 -0.041 0.000 1.018 271 T CB 1.483 70.344 68.868 -0.011 0.000 1.151 271 T HN 0.187 nan 8.240 nan 0.000 0.529 272 G N 1.516 110.342 108.800 0.042 0.000 2.672 272 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.324 272 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.324 272 G C 0.809 175.762 174.900 0.088 0.000 1.286 272 G CA 0.960 46.109 45.100 0.080 0.000 1.004 272 G HN 0.998 nan 8.290 nan 0.000 0.548 273 K N 0.761 121.202 120.400 0.069 0.000 2.362 273 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 273 K C 2.002 178.637 176.600 0.059 0.000 1.046 273 K CA 1.397 57.724 56.287 0.067 0.000 0.952 273 K CB -0.191 32.335 32.500 0.044 0.000 0.753 273 K HN 0.459 nan 8.250 nan 0.000 0.466 274 N N -0.147 118.577 118.700 0.040 0.000 2.270 274 N HA 0.103 4.843 4.740 -0.000 0.000 0.198 274 N C -0.799 174.722 175.510 0.019 0.000 1.117 274 N CA -0.162 52.904 53.050 0.026 0.000 0.845 274 N CB 0.842 39.333 38.487 0.006 0.000 0.980 274 N HN 0.072 nan 8.380 nan 0.000 0.486 275 A N 0.743 123.578 122.820 0.025 0.000 2.491 275 A HA 0.099 4.419 4.320 -0.000 0.000 0.261 275 A C 0.688 178.333 177.584 0.103 0.000 1.101 275 A CA 0.325 52.330 52.037 -0.053 0.000 0.772 275 A CB 0.232 19.171 19.000 -0.102 0.000 1.043 275 A HN 0.346 nan 8.150 nan 0.000 0.501 276 E N 1.503 121.732 120.200 0.048 0.000 2.441 276 E HA 0.135 4.485 4.350 -0.000 0.000 0.207 276 E C -0.665 176.092 176.600 0.263 0.000 0.803 276 E CA 0.130 56.644 56.400 0.190 0.000 1.240 276 E CB 0.847 30.607 29.700 0.099 0.000 1.233 276 E HN 0.476 nan 8.360 nan 0.000 0.590 277 V N 2.539 122.506 119.914 0.087 0.000 2.370 277 V HA 0.355 4.474 4.120 -0.000 0.000 0.283 277 V C -0.872 175.250 176.094 0.045 0.000 1.023 277 V CA -0.352 62.032 62.300 0.139 0.000 0.857 277 V CB 0.549 32.408 31.823 0.061 0.000 0.985 277 V HN 0.035 nan 8.190 nan 0.000 0.443 278 F N 2.119 122.153 119.950 0.140 0.000 2.575 278 F HA 0.815 5.342 4.527 -0.000 0.000 0.330 278 F C 0.420 176.307 175.800 0.144 0.000 1.056 278 F CA -0.980 57.130 58.000 0.182 0.000 0.964 278 F CB 1.852 41.014 39.000 0.270 0.000 1.258 278 F HN 0.460 nan 8.300 nan 0.000 0.484 279 A N 2.568 125.575 122.820 0.312 0.000 2.277 279 A HA 0.700 5.020 4.320 -0.000 0.000 0.318 279 A C -2.789 174.757 177.584 -0.064 0.000 1.339 279 A CA -1.770 50.338 52.037 0.119 0.000 0.875 279 A CB 0.024 19.082 19.000 0.098 0.000 1.158 279 A HN 0.355 nan 8.150 nan 0.000 0.514 280 P HA 0.159 nan 4.420 nan 0.000 0.268 280 P C -0.668 176.347 177.300 -0.474 0.000 1.204 280 P CA 0.165 62.808 63.100 -0.762 0.000 0.768 280 P CB 0.611 31.892 31.700 -0.699 0.000 0.842 281 Q N 1.576 121.064 119.800 -0.519 0.000 2.293 281 Q HA 0.260 4.600 4.340 -0.000 0.000 0.261 281 Q C 0.815 176.652 176.000 -0.270 0.000 0.960 281 Q CA -0.209 55.354 55.803 -0.401 0.000 0.882 281 Q CB 1.615 30.011 28.738 -0.569 0.000 1.275 281 Q HN 0.357 nan 8.270 nan 0.000 0.445 282 S N 1.668 117.257 115.700 -0.184 0.000 2.395 282 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 282 S C 0.186 174.729 174.600 -0.094 0.000 1.027 282 S CA 1.267 59.391 58.200 -0.126 0.000 0.965 282 S CB 0.145 63.291 63.200 -0.090 0.000 0.812 282 S HN 0.789 nan 8.310 nan 0.000 0.482 283 D N -0.587 119.765 120.400 -0.080 0.000 2.622 283 D HA 0.464 5.104 4.640 -0.000 0.000 0.255 283 D C -3.057 173.231 176.300 -0.020 0.000 1.246 283 D CA -1.500 52.477 54.000 -0.038 0.000 0.795 283 D CB 0.366 41.151 40.800 -0.025 0.000 1.369 283 D HN -0.072 nan 8.370 nan 0.000 0.425 284 P HA 0.332 nan 4.420 nan 0.000 0.279 284 P C -1.031 176.323 177.300 0.090 0.000 1.282 284 P CA -0.622 62.505 63.100 0.046 0.000 0.788 284 P CB 0.462 32.201 31.700 0.065 0.000 1.139 285 N N -2.096 116.641 118.700 0.063 0.000 2.277 285 N HA 0.306 5.046 4.740 -0.000 0.000 0.286 285 N C -0.293 175.240 175.510 0.040 0.000 1.140 285 N CA -0.696 52.360 53.050 0.009 0.000 0.799 285 N CB 1.579 40.001 38.487 -0.109 0.000 1.596 285 N HN 0.469 nan 8.380 nan 0.000 0.473 286 G N 0.103 108.927 108.800 0.039 0.000 2.491 286 G HA2 0.394 4.354 3.960 -0.000 0.000 0.242 286 G HA3 0.394 4.354 3.960 -0.000 0.000 0.242 286 G C -0.774 174.101 174.900 -0.041 0.000 1.266 286 G CA -0.235 44.882 45.100 0.028 0.000 0.844 286 G HN 0.498 nan 8.290 nan 0.000 0.571 287 L N 2.843 124.052 121.223 -0.024 0.000 2.404 287 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 287 L C -1.343 175.517 176.870 -0.017 0.000 0.980 287 L CA -0.972 53.854 54.840 -0.023 0.000 0.836 287 L CB 1.697 43.747 42.059 -0.014 0.000 1.238 287 L HN 0.284 nan 8.230 nan 0.000 0.408 288 I N 4.695 125.257 120.570 -0.013 0.000 2.436 288 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 288 I C -0.179 175.953 176.117 0.026 0.000 1.010 288 I CA -0.740 60.558 61.300 -0.003 0.000 1.098 288 I CB 1.605 39.594 38.000 -0.018 0.000 1.266 288 I HN 0.581 nan 8.210 nan 0.000 0.434 289 K N 4.670 125.090 120.400 0.033 0.000 2.395 289 K HA 0.899 5.219 4.320 -0.000 0.000 0.247 289 K C -1.068 175.573 176.600 0.070 0.000 0.973 289 K CA -0.640 55.681 56.287 0.057 0.000 0.828 289 K CB 2.878 35.401 32.500 0.039 0.000 1.272 289 K HN 0.823 nan 8.250 nan 0.000 0.439 290 C N -0.969 118.392 119.300 0.101 0.000 3.181 290 C HA 0.530 4.990 4.460 -0.000 0.000 0.362 290 C C -1.053 174.010 174.990 0.122 0.000 1.125 290 C CA -0.622 58.459 59.018 0.106 0.000 1.265 290 C CB 1.014 28.829 27.740 0.125 0.000 1.632 290 C HN 0.744 nan 8.230 nan 0.000 0.525 291 T N 3.344 117.955 114.554 0.095 0.000 2.770 291 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 291 T C -0.289 174.468 174.700 0.095 0.000 0.988 291 T CA -0.321 61.828 62.100 0.082 0.000 0.957 291 T CB 1.345 70.241 68.868 0.046 0.000 0.930 291 T HN 0.820 nan 8.240 nan 0.000 0.443 292 V N 2.925 122.898 119.914 0.097 0.000 2.459 292 V HA 0.870 4.990 4.120 -0.000 0.000 0.295 292 V C 0.638 176.760 176.094 0.047 0.000 1.029 292 V CA -0.406 61.952 62.300 0.098 0.000 0.874 292 V CB 1.714 33.581 31.823 0.074 0.000 0.985 292 V HN 1.036 nan 8.190 nan 0.000 0.438 293 G N 3.904 112.732 108.800 0.047 0.000 3.176 293 G HA2 0.645 4.605 3.960 -0.000 0.000 0.272 293 G HA3 0.645 4.605 3.960 -0.000 0.000 0.272 293 G C -1.046 173.865 174.900 0.018 0.000 1.349 293 G CA -1.057 44.054 45.100 0.019 0.000 0.953 293 G HN 0.548 nan 8.290 nan 0.000 0.559 294 R N 0.375 120.879 120.500 0.006 0.000 2.297 294 R HA 0.477 4.817 4.340 -0.000 0.000 0.308 294 R C 0.628 176.937 176.300 0.015 0.000 1.029 294 R CA -0.268 55.836 56.100 0.006 0.000 0.929 294 R CB 1.489 31.785 30.300 -0.006 0.000 1.046 294 R HN 0.652 nan 8.270 nan 0.000 0.461 295 S N 0.000 115.713 115.700 0.021 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.022 0.000 1.107 295 S CB 0.000 63.217 63.200 0.028 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517