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 1wrr_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 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 3.543 123.422 119.914 -0.059 0.000 2.439 3 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 3 V C 1.005 177.047 176.094 -0.086 0.000 1.040 3 V CA 0.151 62.384 62.300 -0.111 0.000 1.002 3 V CB 0.781 32.504 31.823 -0.166 0.000 1.000 3 V HN 0.876 nan 8.190 nan 0.000 0.477 4 K N 3.411 123.759 120.400 -0.087 0.000 2.242 4 K HA 0.396 4.716 4.320 -0.000 0.000 0.200 4 K C 0.513 177.075 176.600 -0.064 0.000 1.050 4 K CA 0.871 57.121 56.287 -0.061 0.000 0.981 4 K CB 0.696 33.166 32.500 -0.050 0.000 0.795 4 K HN 0.733 nan 8.250 nan 0.000 0.477 5 A N 0.288 123.050 122.820 -0.096 0.000 2.589 5 A HA 0.731 5.051 4.320 -0.000 0.000 0.296 5 A C -1.725 175.772 177.584 -0.145 0.000 1.062 5 A CA -0.334 51.652 52.037 -0.085 0.000 0.686 5 A CB 1.772 20.734 19.000 -0.063 0.000 1.282 5 A HN 0.068 nan 8.150 nan 0.000 0.404 6 A N 1.394 124.152 122.820 -0.104 0.000 2.540 6 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 6 A C -0.675 176.942 177.584 0.056 0.000 1.056 6 A CA -0.296 51.667 52.037 -0.124 0.000 0.700 6 A CB 1.269 20.059 19.000 -0.351 0.000 1.280 6 A HN 1.904 nan 8.150 nan 0.000 0.398 7 R N 0.428 121.007 120.500 0.131 0.000 2.680 7 R HA 0.827 5.167 4.340 -0.000 0.000 0.269 7 R C -1.530 174.928 176.300 0.263 0.000 1.026 7 R CA -0.780 55.426 56.100 0.177 0.000 0.889 7 R CB 1.358 31.700 30.300 0.069 0.000 1.241 7 R HN 1.533 nan 8.270 nan 0.000 0.463 8 Y N -1.047 119.266 120.300 0.022 0.000 2.624 8 Y HA 0.854 5.404 4.550 -0.000 0.000 0.334 8 Y C -0.618 175.240 175.900 -0.069 0.000 1.155 8 Y CA -0.247 57.850 58.100 -0.004 0.000 1.046 8 Y CB 1.402 39.869 38.460 0.010 0.000 1.316 8 Y HN 1.102 nan 8.280 nan 0.000 0.457 9 G N 1.716 110.308 108.800 -0.347 0.000 2.441 9 G HA2 0.416 4.376 3.960 -0.000 0.000 0.225 9 G HA3 0.416 4.376 3.960 -0.000 0.000 0.225 9 G C -2.123 172.664 174.900 -0.189 0.000 1.200 9 G CA -1.066 43.766 45.100 -0.448 0.000 0.947 9 G HN 0.607 nan 8.290 nan 0.000 0.484 10 K N 0.359 120.652 120.400 -0.178 0.000 2.324 10 K HA 0.662 4.982 4.320 -0.000 0.000 0.253 10 K C -1.627 174.927 176.600 -0.077 0.000 0.932 10 K CA -0.654 55.574 56.287 -0.098 0.000 0.799 10 K CB 1.977 34.419 32.500 -0.097 0.000 1.154 10 K HN 0.519 nan 8.250 nan 0.000 0.425 11 D N 1.395 121.771 120.400 -0.041 0.000 2.374 11 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 11 D C -0.644 175.654 176.300 -0.003 0.000 0.991 11 D CA 0.088 54.074 54.000 -0.024 0.000 0.960 11 D CB 0.829 41.619 40.800 -0.017 0.000 1.284 11 D HN 0.623 nan 8.370 nan 0.000 0.512 12 N N 0.575 119.282 118.700 0.012 0.000 2.758 12 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 12 N C -0.904 174.635 175.510 0.048 0.000 1.076 12 N CA 0.363 53.434 53.050 0.034 0.000 0.696 12 N CB -1.294 37.211 38.487 0.030 0.000 0.979 12 N HN 0.144 nan 8.380 nan 0.000 0.550 13 V N 1.485 121.426 119.914 0.045 0.000 2.353 13 V HA 0.157 4.277 4.120 -0.000 0.000 0.264 13 V C 1.144 177.312 176.094 0.123 0.000 1.049 13 V CA -0.272 62.065 62.300 0.061 0.000 0.896 13 V CB 0.696 32.510 31.823 -0.015 0.000 1.025 13 V HN 0.075 nan 8.190 nan 0.000 0.475 14 R N 3.625 124.220 120.500 0.159 0.000 2.340 14 R HA 0.649 4.989 4.340 -0.000 0.000 0.300 14 R C -0.996 175.451 176.300 0.245 0.000 1.069 14 R CA -0.389 55.820 56.100 0.181 0.000 0.984 14 R CB 1.474 31.857 30.300 0.137 0.000 1.003 14 R HN 0.501 nan 8.270 nan 0.000 0.459 15 V N 3.763 123.820 119.914 0.238 0.000 2.686 15 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 15 V C -1.285 174.961 176.094 0.253 0.000 1.065 15 V CA -1.005 61.446 62.300 0.253 0.000 0.894 15 V CB 1.631 33.583 31.823 0.214 0.000 1.004 15 V HN 0.675 nan 8.190 nan 0.000 0.424 16 Y N 3.987 124.334 120.300 0.079 0.000 2.446 16 Y HA 0.772 5.322 4.550 0.000 0.000 0.345 16 Y C -0.501 175.416 175.900 0.029 0.000 0.984 16 Y CA -0.871 57.267 58.100 0.063 0.000 1.058 16 Y CB 1.816 40.296 38.460 0.033 0.000 1.220 16 Y HN 0.654 nan 8.280 nan 0.000 0.455 17 K N 5.293 125.471 120.400 -0.369 0.000 2.468 17 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 17 K C -2.295 174.007 176.600 -0.497 0.000 0.932 17 K CA -0.937 55.181 56.287 -0.283 0.000 0.794 17 K CB 2.247 34.675 32.500 -0.120 0.000 1.241 17 K HN 0.626 nan 8.250 nan 0.000 0.428 18 V N 4.151 123.890 119.914 -0.292 0.000 2.581 18 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 18 V C -1.161 174.948 176.094 0.025 0.000 1.041 18 V CA -0.427 61.758 62.300 -0.192 0.000 0.907 18 V CB 1.540 33.321 31.823 -0.069 0.000 0.994 18 V HN 0.901 nan 8.190 nan 0.000 0.442 19 H N 6.094 125.157 119.070 -0.011 0.000 2.466 19 H HA 0.526 5.082 4.556 0.000 0.000 0.338 19 H C -1.103 174.244 175.328 0.032 0.000 1.091 19 H CA -0.788 55.283 56.048 0.038 0.000 1.207 19 H CB 1.625 31.451 29.762 0.107 0.000 1.466 19 H HN 0.651 nan 8.280 nan 0.000 0.493 20 K N 4.215 124.282 120.400 -0.554 0.000 2.394 20 K HA 0.098 4.418 4.320 -0.000 0.000 0.260 20 K C -0.745 175.570 176.600 -0.475 0.000 0.967 20 K CA -0.853 55.226 56.287 -0.348 0.000 0.855 20 K CB 1.775 34.176 32.500 -0.165 0.000 1.101 20 K HN 0.531 nan 8.250 nan 0.000 0.433 21 D N 4.027 124.270 120.400 -0.261 0.000 2.339 21 D HA -0.045 4.595 4.640 -0.000 0.000 0.256 21 D C 1.039 177.303 176.300 -0.061 0.000 1.214 21 D CA 0.160 54.101 54.000 -0.099 0.000 0.877 21 D CB 1.044 41.882 40.800 0.063 0.000 1.111 21 D HN 0.579 nan 8.370 nan 0.000 0.478 22 E N 4.778 124.944 120.200 -0.057 0.000 2.110 22 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 22 E C 0.980 177.572 176.600 -0.013 0.000 0.988 22 E CA 0.897 57.276 56.400 -0.035 0.000 0.804 22 E CB -0.031 29.652 29.700 -0.027 0.000 0.745 22 E HN 0.435 nan 8.360 nan 0.000 0.458 23 K N 0.725 121.125 120.400 -0.000 0.000 1.991 23 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 23 K C 2.473 179.075 176.600 0.004 0.000 1.045 23 K CA 2.010 58.301 56.287 0.005 0.000 0.937 23 K CB -0.725 31.784 32.500 0.014 0.000 0.720 23 K HN 0.415 nan 8.250 nan 0.000 0.438 24 T N -2.637 111.924 114.554 0.011 0.000 3.067 24 T HA 0.161 4.511 4.350 -0.000 0.000 0.257 24 T C 1.479 176.180 174.700 0.002 0.000 1.105 24 T CA 0.905 63.010 62.100 0.008 0.000 1.104 24 T CB 0.181 69.060 68.868 0.018 0.000 0.925 24 T HN 0.417 nan 8.240 nan 0.000 0.498 25 G N 0.835 109.638 108.800 0.004 0.000 2.179 25 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 25 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 25 G C 0.127 175.045 174.900 0.031 0.000 0.977 25 G CA 0.059 45.165 45.100 0.010 0.000 0.641 25 G HN 0.719 nan 8.290 nan 0.000 0.533 26 V N 1.631 121.564 119.914 0.032 0.000 2.614 26 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 26 V C 0.615 176.768 176.094 0.098 0.000 1.049 26 V CA 0.262 62.597 62.300 0.058 0.000 1.038 26 V CB 1.429 33.286 31.823 0.057 0.000 0.980 26 V HN 0.481 nan 8.190 nan 0.000 0.481 27 Q N 2.476 122.370 119.800 0.157 0.000 2.345 27 Q HA 0.630 4.970 4.340 -0.000 0.000 0.268 27 Q C -0.883 175.292 176.000 0.292 0.000 1.054 27 Q CA -0.646 55.271 55.803 0.190 0.000 0.835 27 Q CB 2.444 31.301 28.738 0.198 0.000 1.339 27 Q HN 0.734 nan 8.270 nan 0.000 0.447 28 T N 1.029 115.684 114.554 0.167 0.000 2.881 28 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 28 T C -0.575 173.869 174.700 -0.427 0.000 1.000 28 T CA -0.681 61.401 62.100 -0.029 0.000 0.978 28 T CB 1.435 70.289 68.868 -0.023 0.000 0.997 28 T HN 0.468 nan 8.240 nan 0.000 0.443 29 V N 0.898 120.285 119.914 -0.879 0.000 2.815 29 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 29 V C -1.789 173.687 176.094 -1.029 0.000 1.064 29 V CA -1.018 60.703 62.300 -0.964 0.000 0.952 29 V CB 1.350 32.535 31.823 -1.063 0.000 1.020 29 V HN 0.833 nan 8.190 nan 0.000 0.439 30 Y N 0.810 120.872 120.300 -0.396 0.000 2.406 30 Y HA 0.750 5.300 4.550 -0.000 0.000 0.340 30 Y C -0.085 175.758 175.900 -0.094 0.000 0.975 30 Y CA -0.546 57.442 58.100 -0.187 0.000 1.056 30 Y CB 2.141 40.469 38.460 -0.219 0.000 1.210 30 Y HN 0.879 nan 8.280 nan 0.000 0.448 31 E N 5.144 125.492 120.200 0.245 0.000 2.275 31 E HA 0.706 5.056 4.350 -0.000 0.000 0.270 31 E C -1.310 175.459 176.600 0.281 0.000 0.882 31 E CA -0.852 55.742 56.400 0.322 0.000 0.758 31 E CB 1.517 31.541 29.700 0.541 0.000 1.195 31 E HN 0.747 nan 8.360 nan 0.000 0.419 32 M N 0.740 120.493 119.600 0.255 0.000 2.618 32 M HA 0.608 5.088 4.480 -0.000 0.000 0.281 32 M C -1.365 175.066 176.300 0.219 0.000 1.267 32 M CA -0.777 54.611 55.300 0.147 0.000 0.845 32 M CB 2.355 34.970 32.600 0.024 0.000 1.732 32 M HN 0.220 nan 8.290 nan 0.000 0.461 33 T N 1.561 116.200 114.554 0.142 0.000 2.812 33 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 33 T C -0.821 173.924 174.700 0.074 0.000 0.990 33 T CA -0.528 61.666 62.100 0.156 0.000 0.960 33 T CB 1.849 70.846 68.868 0.216 0.000 0.948 33 T HN 0.509 nan 8.240 nan 0.000 0.438 34 V N 2.118 122.077 119.914 0.076 0.000 2.680 34 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 34 V C -0.268 175.835 176.094 0.016 0.000 1.052 34 V CA -0.881 61.452 62.300 0.054 0.000 0.908 34 V CB 1.857 33.736 31.823 0.094 0.000 1.001 34 V HN 1.084 nan 8.190 nan 0.000 0.431 35 C N 5.095 124.390 119.300 -0.008 0.000 2.441 35 C HA 0.871 5.331 4.460 -0.000 0.000 0.318 35 C C -0.754 174.198 174.990 -0.064 0.000 1.222 35 C CA -0.143 58.853 59.018 -0.037 0.000 1.474 35 C CB 0.735 28.455 27.740 -0.032 0.000 2.125 35 C HN 0.733 nan 8.230 nan 0.000 0.479 36 V N 7.289 127.134 119.914 -0.115 0.000 2.525 36 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 36 V C -0.494 175.447 176.094 -0.256 0.000 1.034 36 V CA -0.313 61.876 62.300 -0.185 0.000 0.863 36 V CB 1.596 33.264 31.823 -0.259 0.000 0.999 36 V HN 0.816 nan 8.190 nan 0.000 0.423 37 L N 5.716 126.818 121.223 -0.202 0.000 2.365 37 L HA 0.656 4.996 4.340 -0.000 0.000 0.273 37 L C -0.766 175.969 176.870 -0.225 0.000 1.000 37 L CA -0.539 54.169 54.840 -0.219 0.000 0.819 37 L CB 2.060 44.074 42.059 -0.074 0.000 1.284 37 L HN 0.399 nan 8.230 nan 0.000 0.418 38 L N 2.211 123.207 121.223 -0.377 0.000 2.334 38 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 38 L C -0.376 176.458 176.870 -0.061 0.000 1.020 38 L CA -0.658 54.003 54.840 -0.299 0.000 0.812 38 L CB 1.960 43.733 42.059 -0.477 0.000 1.264 38 L HN 0.601 nan 8.230 nan 0.000 0.439 39 E N 0.185 120.377 120.200 -0.014 0.000 2.343 39 E HA 0.795 5.145 4.350 -0.000 0.000 0.270 39 E C -0.408 176.202 176.600 0.017 0.000 0.895 39 E CA -0.684 55.759 56.400 0.071 0.000 0.767 39 E CB 2.824 32.597 29.700 0.123 0.000 1.248 39 E HN 0.775 nan 8.360 nan 0.000 0.440 40 G N 0.804 109.636 108.800 0.054 0.000 2.452 40 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.224 40 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.224 40 G C -1.305 173.652 174.900 0.094 0.000 1.208 40 G CA -0.884 44.219 45.100 0.005 0.000 0.946 40 G HN 0.425 nan 8.290 nan 0.000 0.481 41 E N 1.207 121.460 120.200 0.087 0.000 1.972 41 E HA 0.295 4.645 4.350 -0.000 0.000 0.292 41 E C 0.895 177.607 176.600 0.186 0.000 1.193 41 E CA 0.040 56.540 56.400 0.167 0.000 1.228 41 E CB -0.260 29.560 29.700 0.200 0.000 1.167 41 E HN 0.483 nan 8.360 nan 0.000 0.479 42 I N -1.547 119.120 120.570 0.162 0.000 4.147 42 I HA 0.129 4.299 4.170 -0.000 0.000 0.329 42 I C 1.709 177.942 176.117 0.193 0.000 1.424 42 I CA -0.297 61.100 61.300 0.161 0.000 1.127 42 I CB 0.172 38.268 38.000 0.159 0.000 1.128 42 I HN 0.122 nan 8.210 nan 0.000 0.417 43 E N 2.346 122.645 120.200 0.164 0.000 2.160 43 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 43 E C 1.865 178.575 176.600 0.184 0.000 0.991 43 E CA 2.264 58.768 56.400 0.173 0.000 0.810 43 E CB -0.544 29.195 29.700 0.065 0.000 0.742 43 E HN 0.627 nan 8.360 nan 0.000 0.466 44 T N -0.850 113.765 114.554 0.101 0.000 2.962 44 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 44 T C 2.089 176.801 174.700 0.019 0.000 1.088 44 T CA 1.164 63.297 62.100 0.054 0.000 1.127 44 T CB -0.504 68.377 68.868 0.022 0.000 0.883 44 T HN 0.322 nan 8.240 nan 0.000 0.493 45 S N 0.522 116.213 115.700 -0.016 0.000 2.402 45 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 45 S C 1.730 176.205 174.600 -0.210 0.000 1.021 45 S CA 0.520 58.618 58.200 -0.170 0.000 0.974 45 S CB -0.887 62.109 63.200 -0.339 0.000 0.800 45 S HN 0.648 nan 8.310 nan 0.000 0.484 46 Y N 2.568 122.827 120.300 -0.068 0.000 2.269 46 Y HA 0.062 4.612 4.550 0.000 0.000 0.294 46 Y C 3.274 179.152 175.900 -0.037 0.000 1.120 46 Y CA 1.254 59.322 58.100 -0.052 0.000 1.159 46 Y CB -0.764 37.670 38.460 -0.042 0.000 1.024 46 Y HN 0.529 nan 8.280 nan 0.000 0.532 47 T N -3.152 111.486 114.554 0.139 0.000 3.044 47 T HA 0.071 4.421 4.350 -0.000 0.000 0.255 47 T C 1.246 175.965 174.700 0.033 0.000 1.073 47 T CA 0.574 62.718 62.100 0.072 0.000 1.125 47 T CB 0.115 69.017 68.868 0.057 0.000 0.908 47 T HN -0.007 nan 8.240 nan 0.000 0.480 48 K N 0.766 121.177 120.400 0.018 0.000 2.483 48 K HA 0.618 4.938 4.320 -0.000 0.000 0.206 48 K C 0.858 177.447 176.600 -0.019 0.000 1.086 48 K CA 0.369 56.656 56.287 -0.001 0.000 1.052 48 K CB 0.836 33.336 32.500 -0.000 0.000 0.904 48 K HN 0.409 nan 8.250 nan 0.000 0.557 49 A N 2.266 125.066 122.820 -0.034 0.000 2.822 49 A HA -0.202 4.118 4.320 -0.000 0.000 0.287 49 A C -0.109 177.437 177.584 -0.062 0.000 1.479 49 A CA 1.176 53.178 52.037 -0.058 0.000 0.779 49 A CB -1.987 16.987 19.000 -0.045 0.000 1.022 49 A HN 0.350 nan 8.150 nan 0.000 0.532 50 D N 0.028 120.391 120.400 -0.063 0.000 2.468 50 D HA 0.360 5.000 4.640 -0.000 0.000 0.218 50 D C 0.936 177.184 176.300 -0.088 0.000 1.155 50 D CA -0.403 53.560 54.000 -0.061 0.000 0.924 50 D CB 0.001 40.776 40.800 -0.043 0.000 1.029 50 D HN 0.276 nan 8.370 nan 0.000 0.515 51 N N 1.194 119.841 118.700 -0.089 0.000 2.521 51 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 51 N C 1.674 177.131 175.510 -0.087 0.000 1.146 51 N CA 0.311 53.297 53.050 -0.106 0.000 0.893 51 N CB 0.104 38.533 38.487 -0.095 0.000 0.975 51 N HN 0.460 nan 8.380 nan 0.000 0.451 52 S N -0.129 115.527 115.700 -0.074 0.000 2.442 52 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 52 S C 1.848 176.389 174.600 -0.099 0.000 1.007 52 S CA 1.075 59.232 58.200 -0.072 0.000 0.965 52 S CB -0.586 62.574 63.200 -0.067 0.000 0.773 52 S HN 0.172 nan 8.310 nan 0.000 0.504 53 V N -1.293 118.559 119.914 -0.104 0.000 3.623 53 V HA 0.457 4.577 4.120 -0.000 0.000 0.271 53 V C 0.673 176.801 176.094 0.055 0.000 1.248 53 V CA -0.207 62.032 62.300 -0.102 0.000 1.156 53 V CB -1.006 30.791 31.823 -0.043 0.000 0.870 53 V HN 0.470 nan 8.190 nan 0.000 0.453 54 I N 1.499 122.042 120.570 -0.045 0.000 2.325 54 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 54 I C -0.207 175.911 176.117 0.002 0.000 1.019 54 I CA -0.524 60.730 61.300 -0.077 0.000 1.302 54 I CB 1.644 39.513 38.000 -0.217 0.000 1.401 54 I HN -0.067 nan 8.210 nan 0.000 0.485 55 V N 7.147 127.094 119.914 0.055 0.000 2.405 55 V HA 0.203 4.323 4.120 -0.000 0.000 0.264 55 V C 0.935 177.085 176.094 0.093 0.000 1.048 55 V CA -0.508 61.774 62.300 -0.031 0.000 0.966 55 V CB 0.774 32.434 31.823 -0.271 0.000 1.015 55 V HN 0.865 nan 8.190 nan 0.000 0.477 56 A N 4.359 127.215 122.820 0.059 0.000 2.531 56 A HA 0.252 4.572 4.320 -0.000 0.000 0.236 56 A C 1.703 179.335 177.584 0.080 0.000 1.062 56 A CA 0.506 52.586 52.037 0.072 0.000 0.760 56 A CB 0.144 19.168 19.000 0.039 0.000 0.995 56 A HN 1.105 nan 8.150 nan 0.000 0.501 57 T N -0.532 114.078 114.554 0.093 0.000 2.833 57 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 57 T C 1.244 175.947 174.700 0.005 0.000 1.054 57 T CA 1.954 64.070 62.100 0.027 0.000 1.135 57 T CB -0.469 68.420 68.868 0.034 0.000 0.869 57 T HN 0.726 nan 8.240 nan 0.000 0.466 58 D N 1.302 121.717 120.400 0.025 0.000 2.149 58 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 58 D C 2.209 178.529 176.300 0.034 0.000 0.990 58 D CA 1.404 55.420 54.000 0.027 0.000 0.839 58 D CB -0.314 40.508 40.800 0.037 0.000 0.948 58 D HN 0.453 nan 8.370 nan 0.000 0.460 59 S N -0.610 115.121 115.700 0.052 0.000 2.402 59 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 59 S C 2.051 176.715 174.600 0.108 0.000 1.021 59 S CA 0.488 58.739 58.200 0.085 0.000 0.974 59 S CB -0.192 63.072 63.200 0.107 0.000 0.800 59 S HN 0.347 nan 8.310 nan 0.000 0.484 60 I N 1.704 122.318 120.570 0.073 0.000 2.179 60 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 60 I C 2.559 178.689 176.117 0.022 0.000 1.088 60 I CA 1.220 62.576 61.300 0.092 0.000 1.357 60 I CB -0.296 37.626 38.000 -0.129 0.000 1.051 60 I HN 0.255 nan 8.210 nan 0.000 0.409 61 K N 1.179 121.537 120.400 -0.070 0.000 2.044 61 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 61 K C 1.942 178.345 176.600 -0.329 0.000 1.049 61 K CA 1.967 58.122 56.287 -0.220 0.000 0.927 61 K CB -0.119 32.284 32.500 -0.161 0.000 0.713 61 K HN 0.259 nan 8.250 nan 0.000 0.443 62 N N 0.281 118.925 118.700 -0.093 0.000 2.104 62 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 62 N C 1.704 177.213 175.510 -0.001 0.000 1.024 62 N CA 1.909 54.970 53.050 0.018 0.000 0.853 62 N CB -0.768 37.770 38.487 0.086 0.000 1.008 62 N HN 0.289 nan 8.380 nan 0.000 0.424 63 T N 1.614 116.167 114.554 -0.002 0.000 2.788 63 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 63 T C 2.101 176.753 174.700 -0.079 0.000 1.044 63 T CA 0.573 62.637 62.100 -0.060 0.000 1.139 63 T CB -0.123 68.728 68.868 -0.028 0.000 0.867 63 T HN 0.198 nan 8.240 nan 0.000 0.454 64 I N -0.001 120.531 120.570 -0.062 0.000 2.179 64 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 64 I C 2.153 178.319 176.117 0.081 0.000 1.088 64 I CA 1.412 62.701 61.300 -0.018 0.000 1.357 64 I CB -0.413 37.529 38.000 -0.096 0.000 1.051 64 I HN 0.210 nan 8.210 nan 0.000 0.409 65 Y N 0.651 121.001 120.300 0.084 0.000 2.181 65 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 65 Y C 2.414 178.339 175.900 0.042 0.000 1.146 65 Y CA 0.955 59.094 58.100 0.065 0.000 1.164 65 Y CB -0.975 37.515 38.460 0.049 0.000 0.982 65 Y HN 0.084 nan 8.280 nan 0.000 0.515 66 I N -0.594 120.078 120.570 0.169 0.000 2.163 66 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 66 I C 2.180 178.318 176.117 0.036 0.000 1.085 66 I CA 1.900 63.241 61.300 0.068 0.000 1.347 66 I CB -0.675 37.328 38.000 0.005 0.000 1.044 66 I HN 0.190 nan 8.210 nan 0.000 0.408 67 T N 0.672 115.235 114.554 0.014 0.000 2.746 67 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 67 T C 2.014 176.851 174.700 0.229 0.000 1.039 67 T CA 1.413 63.537 62.100 0.040 0.000 1.142 67 T CB -0.328 68.490 68.868 -0.083 0.000 0.866 67 T HN 0.483 nan 8.240 nan 0.000 0.444 68 A N 1.409 124.392 122.820 0.272 0.000 1.969 68 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 68 A C 2.182 179.781 177.584 0.024 0.000 1.169 68 A CA 1.746 53.839 52.037 0.094 0.000 0.635 68 A CB -0.424 18.574 19.000 -0.003 0.000 0.810 68 A HN 0.346 nan 8.150 nan 0.000 0.445 69 K N 0.228 120.663 120.400 0.058 0.000 2.097 69 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 69 K C 1.829 178.439 176.600 0.017 0.000 1.050 69 K CA 1.826 58.130 56.287 0.029 0.000 0.938 69 K CB -0.265 32.258 32.500 0.038 0.000 0.718 69 K HN 0.593 nan 8.250 nan 0.000 0.442 70 Q N -0.218 119.597 119.800 0.025 0.000 2.356 70 Q HA 0.155 4.495 4.340 -0.000 0.000 0.205 70 Q C -0.365 175.643 176.000 0.014 0.000 0.901 70 Q CA 0.045 55.855 55.803 0.012 0.000 0.938 70 Q CB 0.487 29.225 28.738 -0.001 0.000 1.081 70 Q HN 0.242 nan 8.270 nan 0.000 0.517 71 N N 0.710 119.429 118.700 0.031 0.000 2.455 71 N HA 0.361 5.101 4.740 -0.000 0.000 0.278 71 N C -2.885 172.617 175.510 -0.015 0.000 1.291 71 N CA -1.478 51.592 53.050 0.034 0.000 0.780 71 N CB 1.997 40.547 38.487 0.106 0.000 1.520 71 N HN -0.169 nan 8.380 nan 0.000 0.486 72 P HA 0.047 nan 4.420 nan 0.000 0.271 72 P C 0.849 178.025 177.300 -0.206 0.000 1.218 72 P CA -0.184 62.830 63.100 -0.144 0.000 0.780 72 P CB 0.778 32.405 31.700 -0.121 0.000 0.901 73 V N -1.010 118.627 119.914 -0.461 0.000 3.647 73 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 73 V C 0.689 176.489 176.094 -0.490 0.000 1.314 73 V CA 0.547 62.436 62.300 -0.685 0.000 1.125 73 V CB -0.341 30.952 31.823 -0.884 0.000 0.907 73 V HN 0.590 nan 8.190 nan 0.000 0.434 74 T N 2.301 116.594 114.554 -0.434 0.000 2.876 74 T HA 0.614 4.963 4.350 -0.000 0.000 0.289 74 T C -2.910 171.699 174.700 -0.152 0.000 1.014 74 T CA -1.570 60.349 62.100 -0.303 0.000 0.986 74 T CB 2.015 70.648 68.868 -0.392 0.000 1.021 74 T HN 0.333 nan 8.240 nan 0.000 0.458 75 P HA 0.282 nan 4.420 nan 0.000 0.272 75 P C -2.170 175.059 177.300 -0.118 0.000 1.230 75 P CA -1.388 61.669 63.100 -0.071 0.000 0.788 75 P CB 0.425 32.150 31.700 0.042 0.000 0.949 76 P HA -0.152 nan 4.420 nan 0.000 0.220 76 P C 1.077 178.287 177.300 -0.150 0.000 1.148 76 P CA 1.383 64.431 63.100 -0.087 0.000 0.803 76 P CB 0.200 31.842 31.700 -0.097 0.000 0.782 77 E N -0.182 119.815 120.200 -0.339 0.000 2.085 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 77 E C 1.988 178.290 176.600 -0.497 0.000 0.994 77 E CA 0.824 56.864 56.400 -0.599 0.000 0.801 77 E CB -1.056 27.784 29.700 -1.434 0.000 0.743 77 E HN 0.163 nan 8.360 nan 0.000 0.453 78 L N -0.367 120.632 121.223 -0.372 0.000 2.044 78 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 78 L C 2.008 178.819 176.870 -0.098 0.000 1.075 78 L CA 1.507 56.231 54.840 -0.193 0.000 0.747 78 L CB -0.581 41.428 42.059 -0.084 0.000 0.903 78 L HN 0.131 nan 8.230 nan 0.000 0.435 79 F N 0.653 120.493 119.950 -0.184 0.000 2.126 79 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 79 F C 2.167 177.896 175.800 -0.117 0.000 1.096 79 F CA 1.685 59.599 58.000 -0.143 0.000 1.255 79 F CB -0.988 37.924 39.000 -0.147 0.000 0.997 79 F HN 0.145 nan 8.300 nan 0.000 0.479 80 G N -1.038 107.631 108.800 -0.218 0.000 2.422 80 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 80 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 80 G C 1.810 176.567 174.900 -0.239 0.000 1.146 80 G CA 0.956 45.900 45.100 -0.261 0.000 0.769 80 G HN 0.435 nan 8.290 nan 0.000 0.547 81 S N 0.434 116.011 115.700 -0.204 0.000 2.368 81 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 81 S C 2.273 176.783 174.600 -0.151 0.000 1.029 81 S CA 0.740 58.850 58.200 -0.151 0.000 0.988 81 S CB -0.184 62.929 63.200 -0.145 0.000 0.838 81 S HN 0.389 nan 8.310 nan 0.000 0.462 82 I N 1.061 121.515 120.570 -0.193 0.000 2.163 82 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 82 I C 2.327 178.313 176.117 -0.217 0.000 1.085 82 I CA 0.906 62.096 61.300 -0.184 0.000 1.347 82 I CB -0.346 37.553 38.000 -0.168 0.000 1.044 82 I HN 0.235 nan 8.210 nan 0.000 0.408 83 L N 1.146 122.147 121.223 -0.370 0.000 2.046 83 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 83 L C 2.326 179.179 176.870 -0.028 0.000 1.077 83 L CA 2.264 56.920 54.840 -0.307 0.000 0.747 83 L CB -1.235 40.520 42.059 -0.507 0.000 0.896 83 L HN 0.202 nan 8.230 nan 0.000 0.432 84 G N -2.246 106.538 108.800 -0.028 0.000 2.402 84 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 84 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 84 G C 1.447 176.390 174.900 0.071 0.000 1.162 84 G CA 1.048 46.191 45.100 0.072 0.000 0.777 84 G HN 0.414 nan 8.290 nan 0.000 0.539 85 T N 0.082 114.631 114.554 -0.007 0.000 2.759 85 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 85 T C 2.005 176.679 174.700 -0.043 0.000 1.042 85 T CA 1.678 63.764 62.100 -0.023 0.000 1.140 85 T CB -0.363 68.480 68.868 -0.042 0.000 0.864 85 T HN 0.607 nan 8.240 nan 0.000 0.455 86 H N 0.524 119.492 119.070 -0.169 0.000 2.319 86 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 86 H C 1.788 176.951 175.328 -0.276 0.000 1.097 86 H CA 1.862 57.736 56.048 -0.289 0.000 1.285 86 H CB -0.564 28.915 29.762 -0.472 0.000 1.368 86 H HN 0.375 nan 8.280 nan 0.000 0.495 87 F N 0.402 120.311 119.950 -0.068 0.000 2.186 87 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 87 F C 2.561 178.323 175.800 -0.062 0.000 1.090 87 F CA 1.416 59.401 58.000 -0.025 0.000 1.307 87 F CB -0.469 38.557 39.000 0.044 0.000 1.019 87 F HN 0.366 nan 8.300 nan 0.000 0.489 88 I N -2.241 118.376 120.570 0.079 0.000 2.617 88 I HA -0.077 4.093 4.170 -0.000 0.000 0.256 88 I C 1.780 177.875 176.117 -0.035 0.000 1.167 88 I CA 1.417 62.733 61.300 0.026 0.000 1.469 88 I CB -0.579 37.437 38.000 0.027 0.000 1.098 88 I HN 0.097 nan 8.210 nan 0.000 0.436 89 E N 1.407 121.537 120.200 -0.116 0.000 2.170 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 89 E C 1.907 178.361 176.600 -0.244 0.000 0.981 89 E CA 0.657 56.967 56.400 -0.150 0.000 0.830 89 E CB 0.103 29.713 29.700 -0.149 0.000 0.775 89 E HN 0.355 nan 8.360 nan 0.000 0.470 90 K N 0.232 120.366 120.400 -0.444 0.000 2.116 90 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 90 K C -0.263 175.939 176.600 -0.665 0.000 1.052 90 K CA 0.921 56.796 56.287 -0.686 0.000 0.952 90 K CB 0.100 31.895 32.500 -1.176 0.000 0.729 90 K HN -0.032 nan 8.250 nan 0.000 0.446 91 Y N 1.188 121.433 120.300 -0.093 0.000 2.334 91 Y HA 0.316 4.866 4.550 -0.000 0.000 0.336 91 Y C 0.654 176.546 175.900 -0.013 0.000 0.960 91 Y CA -1.033 57.062 58.100 -0.009 0.000 1.164 91 Y CB 1.324 39.764 38.460 -0.033 0.000 1.155 91 Y HN -0.007 nan 8.280 nan 0.000 0.478 92 N N 1.322 120.139 118.700 0.195 0.000 2.205 92 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 92 N C 1.535 177.114 175.510 0.115 0.000 1.015 92 N CA 1.577 54.715 53.050 0.147 0.000 0.862 92 N CB -0.128 38.444 38.487 0.141 0.000 0.986 92 N HN 0.782 nan 8.380 nan 0.000 0.429 93 H N -0.842 118.196 119.070 -0.053 0.000 2.539 93 H HA 0.183 4.739 4.556 0.000 0.000 0.269 93 H C 0.161 175.191 175.328 -0.496 0.000 0.980 93 H CA -0.239 55.678 56.048 -0.218 0.000 1.152 93 H CB 0.159 29.886 29.762 -0.058 0.000 1.407 93 H HN -0.028 nan 8.280 nan 0.000 0.564 94 I N 3.109 123.253 120.570 -0.711 0.000 2.325 94 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 94 I C 0.518 176.387 176.117 -0.413 0.000 1.019 94 I CA -0.394 60.585 61.300 -0.536 0.000 1.302 94 I CB 1.020 38.844 38.000 -0.293 0.000 1.401 94 I HN 0.299 nan 8.210 nan 0.000 0.485 95 H N 4.492 123.538 119.070 -0.039 0.000 2.827 95 H HA 0.526 5.082 4.556 -0.000 0.000 0.269 95 H C 0.269 175.569 175.328 -0.046 0.000 1.031 95 H CA 0.018 56.053 56.048 -0.021 0.000 1.202 95 H CB 1.277 31.039 29.762 0.001 0.000 1.511 95 H HN 0.622 nan 8.280 nan 0.000 0.517 96 A N 0.721 123.537 122.820 -0.008 0.000 2.520 96 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 96 A C -1.153 176.261 177.584 -0.283 0.000 1.051 96 A CA -0.157 51.794 52.037 -0.143 0.000 0.690 96 A CB 1.511 20.438 19.000 -0.122 0.000 1.281 96 A HN 0.203 nan 8.150 nan 0.000 0.402 97 A N 1.877 124.461 122.820 -0.394 0.000 2.371 97 A HA 0.792 5.112 4.320 -0.000 0.000 0.311 97 A C -1.158 176.104 177.584 -0.535 0.000 1.068 97 A CA -0.539 51.273 52.037 -0.375 0.000 0.744 97 A CB 0.947 19.873 19.000 -0.123 0.000 1.239 97 A HN 0.840 nan 8.150 nan 0.000 0.435 98 H N 1.636 120.641 119.070 -0.108 0.000 2.646 98 H HA 0.482 5.038 4.556 -0.000 0.000 0.328 98 H C -1.244 174.023 175.328 -0.102 0.000 0.998 98 H CA -0.405 55.591 56.048 -0.087 0.000 1.225 98 H CB 1.607 31.319 29.762 -0.084 0.000 1.457 98 H HN 0.337 nan 8.280 nan 0.000 0.505 99 V N 3.903 123.819 119.914 0.003 0.000 2.409 99 V HA 0.180 4.300 4.120 -0.000 0.000 0.291 99 V C 0.118 176.196 176.094 -0.026 0.000 1.020 99 V CA -0.837 61.443 62.300 -0.034 0.000 0.848 99 V CB 1.815 33.599 31.823 -0.066 0.000 0.990 99 V HN 0.655 nan 8.190 nan 0.000 0.430 100 N N 4.220 122.904 118.700 -0.027 0.000 2.342 100 N HA 0.705 5.445 4.740 -0.000 0.000 0.293 100 N C -1.253 174.243 175.510 -0.023 0.000 1.026 100 N CA -0.428 52.603 53.050 -0.032 0.000 0.857 100 N CB 1.361 39.828 38.487 -0.034 0.000 1.256 100 N HN 0.636 nan 8.380 nan 0.000 0.484 101 I N 2.690 123.240 120.570 -0.033 0.000 2.498 101 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 101 I C -0.823 175.248 176.117 -0.077 0.000 1.032 101 I CA -1.128 60.157 61.300 -0.024 0.000 1.073 101 I CB 2.068 40.075 38.000 0.011 0.000 1.251 101 I HN 0.172 nan 8.210 nan 0.000 0.426 102 V N 5.015 124.863 119.914 -0.110 0.000 2.384 102 V HA 0.315 4.435 4.120 -0.000 0.000 0.287 102 V C -0.374 175.499 176.094 -0.368 0.000 1.020 102 V CA -0.507 61.663 62.300 -0.217 0.000 0.850 102 V CB 1.523 33.216 31.823 -0.215 0.000 0.987 102 V HN 0.806 nan 8.190 nan 0.000 0.436 103 C N 5.274 124.371 119.300 -0.338 0.000 2.319 103 C HA 0.544 5.004 4.460 -0.000 0.000 0.335 103 C C 0.206 174.955 174.990 -0.402 0.000 1.274 103 C CA -0.798 58.031 59.018 -0.315 0.000 1.806 103 C CB -0.314 27.312 27.740 -0.189 0.000 2.329 103 C HN 0.786 nan 8.230 nan 0.000 0.524 104 H N 1.648 120.665 119.070 -0.090 0.000 2.467 104 H HA 0.356 4.912 4.556 0.000 0.000 0.331 104 H C 0.034 175.216 175.328 -0.244 0.000 1.120 104 H CA -0.219 55.719 56.048 -0.182 0.000 1.270 104 H CB 0.956 30.575 29.762 -0.239 0.000 1.466 104 H HN 0.532 nan 8.280 nan 0.000 0.504 105 R N 1.818 122.223 120.500 -0.158 0.000 2.347 105 R HA 0.081 4.421 4.340 -0.000 0.000 0.304 105 R C -0.657 175.477 176.300 -0.277 0.000 1.072 105 R CA 0.186 56.202 56.100 -0.140 0.000 0.980 105 R CB 0.595 30.863 30.300 -0.055 0.000 0.986 105 R HN 0.545 nan 8.270 nan 0.000 0.448 106 W N 2.126 123.438 121.300 0.019 0.000 2.517 106 W HA 0.206 4.866 4.660 0.000 0.000 0.301 106 W C -0.507 176.085 176.519 0.121 0.000 1.002 106 W CA -0.686 56.676 57.345 0.029 0.000 1.415 106 W CB 2.062 31.424 29.460 -0.164 0.000 1.275 106 W HN 0.376 nan 8.180 nan 0.000 0.413 107 T N 3.262 118.078 114.554 0.438 0.000 2.799 107 T HA 0.268 4.618 4.350 -0.000 0.000 0.286 107 T C 0.229 175.158 174.700 0.381 0.000 0.973 107 T CA -0.660 61.640 62.100 0.334 0.000 1.035 107 T CB 0.941 69.934 68.868 0.209 0.000 0.932 107 T HN 0.259 nan 8.240 nan 0.000 0.469 108 R N 3.415 124.099 120.500 0.306 0.000 2.538 108 R HA 0.143 4.483 4.340 -0.000 0.000 0.282 108 R C 0.214 176.513 176.300 -0.002 0.000 1.009 108 R CA 0.021 56.157 56.100 0.059 0.000 1.063 108 R CB 0.234 30.554 30.300 0.034 0.000 0.945 108 R HN 0.614 nan 8.270 nan 0.000 0.414 109 M N 3.124 122.660 119.600 -0.108 0.000 2.238 109 M HA 0.039 4.519 4.480 -0.000 0.000 0.347 109 M C -0.398 175.882 176.300 -0.033 0.000 1.173 109 M CA 0.444 55.710 55.300 -0.057 0.000 1.147 109 M CB 0.794 33.323 32.600 -0.118 0.000 1.547 109 M HN 0.464 nan 8.290 nan 0.000 0.455 110 D N 3.847 124.243 120.400 -0.007 0.000 2.280 110 D HA 0.397 5.037 4.640 -0.000 0.000 0.236 110 D C -0.663 175.636 176.300 -0.002 0.000 1.082 110 D CA -0.091 53.910 54.000 0.001 0.000 0.834 110 D CB 1.471 42.277 40.800 0.010 0.000 1.100 110 D HN 0.281 nan 8.370 nan 0.000 0.486 111 I N 2.161 122.735 120.570 0.007 0.000 2.389 111 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 111 I C 0.162 176.285 176.117 0.009 0.000 0.999 111 I CA -0.418 60.886 61.300 0.006 0.000 1.129 111 I CB 1.430 39.444 38.000 0.023 0.000 1.288 111 I HN 0.326 nan 8.210 nan 0.000 0.444 112 D N 5.136 125.538 120.400 0.004 0.000 2.800 112 D HA -0.183 4.457 4.640 -0.000 0.000 0.232 112 D C 1.254 177.555 176.300 0.002 0.000 1.137 112 D CA 1.454 55.456 54.000 0.003 0.000 0.718 112 D CB -0.968 39.834 40.800 0.003 0.000 1.084 112 D HN 1.142 nan 8.370 nan 0.000 0.432 113 G N -0.663 108.139 108.800 0.003 0.000 2.184 113 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.264 113 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.264 113 G C 0.226 175.127 174.900 0.001 0.000 0.975 113 G CA 0.979 46.081 45.100 0.004 0.000 0.642 113 G HN 0.497 nan 8.290 nan 0.000 0.536 114 K N 1.304 121.702 120.400 -0.003 0.000 2.270 114 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 114 K C -2.613 173.978 176.600 -0.015 0.000 0.936 114 K CA -2.239 54.040 56.287 -0.013 0.000 0.809 114 K CB 2.486 34.972 32.500 -0.024 0.000 1.131 114 K HN -0.041 nan 8.250 nan 0.000 0.427 115 P HA -0.115 nan 4.420 nan 0.000 0.263 115 P C -0.813 176.444 177.300 -0.070 0.000 1.195 115 P CA 0.314 63.395 63.100 -0.031 0.000 0.762 115 P CB 0.383 32.069 31.700 -0.023 0.000 0.799 116 H N 6.563 125.527 119.070 -0.176 0.000 2.610 116 H HA 0.102 4.658 4.556 -0.000 0.000 0.336 116 H C -1.246 173.898 175.328 -0.306 0.000 1.087 116 H CA -1.554 54.342 56.048 -0.254 0.000 1.405 116 H CB 1.185 30.764 29.762 -0.306 0.000 1.460 116 H HN 0.253 nan 8.280 nan 0.000 0.538 117 P HA -0.096 nan 4.420 nan 0.000 0.223 117 P C 0.328 177.565 177.300 -0.105 0.000 1.151 117 P CA 1.464 64.386 63.100 -0.297 0.000 0.787 117 P CB 0.234 31.762 31.700 -0.288 0.000 0.788 118 H N -4.073 115.003 119.070 0.011 0.000 3.192 118 H HA 0.475 5.031 4.556 -0.000 0.000 0.247 118 H C -0.870 174.358 175.328 -0.168 0.000 1.203 118 H CA -0.386 55.666 56.048 0.005 0.000 0.973 118 H CB -0.054 29.773 29.762 0.110 0.000 2.500 118 H HN -0.201 nan 8.280 nan 0.000 0.678 119 S N 1.065 116.441 115.700 -0.540 0.000 2.521 119 S HA 0.642 5.112 4.470 -0.000 0.000 0.295 119 S C -1.118 172.986 174.600 -0.826 0.000 1.098 119 S CA -0.457 57.432 58.200 -0.519 0.000 0.999 119 S CB 1.499 64.368 63.200 -0.553 0.000 1.034 119 S HN 0.275 nan 8.310 nan 0.000 0.483 120 F N 1.423 121.359 119.950 -0.025 0.000 2.613 120 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 120 F C -0.303 175.617 175.800 0.199 0.000 1.075 120 F CA -0.913 57.134 58.000 0.079 0.000 0.945 120 F CB 1.328 40.357 39.000 0.049 0.000 1.310 120 F HN 0.410 nan 8.300 nan 0.000 0.467 121 I N 1.415 122.280 120.570 0.491 0.000 2.608 121 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 121 I C -0.810 175.547 176.117 0.400 0.000 1.049 121 I CA -1.079 60.465 61.300 0.407 0.000 1.063 121 I CB 1.770 39.892 38.000 0.203 0.000 1.248 121 I HN 0.651 nan 8.210 nan 0.000 0.424 122 R N 5.386 126.025 120.500 0.232 0.000 2.419 122 R HA 0.142 4.481 4.340 -0.000 0.000 0.305 122 R C 0.547 176.848 176.300 0.001 0.000 1.242 122 R CA -0.147 55.905 56.100 -0.080 0.000 1.105 122 R CB 0.022 30.127 30.300 -0.326 0.000 1.116 122 R HN 0.681 nan 8.270 nan 0.000 0.523 123 D N 0.810 121.233 120.400 0.038 0.000 2.347 123 D HA -0.022 4.618 4.640 -0.000 0.000 0.213 123 D C -0.293 176.024 176.300 0.029 0.000 0.985 123 D CA 0.146 54.177 54.000 0.052 0.000 0.879 123 D CB 0.350 41.198 40.800 0.080 0.000 0.919 123 D HN 0.283 nan 8.370 nan 0.000 0.526 124 S N -1.037 114.666 115.700 0.005 0.000 2.552 124 S HA 0.176 4.646 4.470 -0.000 0.000 0.272 124 S C -0.624 173.964 174.600 -0.019 0.000 1.150 124 S CA -0.545 57.657 58.200 0.004 0.000 0.849 124 S CB 1.715 64.933 63.200 0.030 0.000 1.113 124 S HN -0.143 nan 8.310 nan 0.000 0.458 125 E N 1.463 121.656 120.200 -0.011 0.000 2.476 125 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 125 E C 0.386 176.992 176.600 0.011 0.000 1.064 125 E CA 0.032 56.426 56.400 -0.009 0.000 0.866 125 E CB 0.006 29.701 29.700 -0.008 0.000 0.952 125 E HN 0.663 nan 8.360 nan 0.000 0.492 126 E N 1.693 121.907 120.200 0.023 0.000 2.452 126 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 126 E C -0.311 176.317 176.600 0.048 0.000 0.987 126 E CA 0.316 56.745 56.400 0.048 0.000 0.926 126 E CB 0.497 30.245 29.700 0.080 0.000 0.934 126 E HN -0.272 nan 8.360 nan 0.000 0.452 127 K N 3.347 123.775 120.400 0.047 0.000 2.281 127 K HA 0.394 4.714 4.320 -0.000 0.000 0.242 127 K C -0.557 176.079 176.600 0.060 0.000 0.971 127 K CA -0.830 55.457 56.287 -0.000 0.000 0.834 127 K CB 1.770 34.236 32.500 -0.055 0.000 1.181 127 K HN 0.512 nan 8.250 nan 0.000 0.435 128 R N 1.696 122.186 120.500 -0.017 0.000 2.437 128 R HA 0.357 4.697 4.340 -0.000 0.000 0.310 128 R C -1.005 175.237 176.300 -0.096 0.000 0.955 128 R CA -0.301 55.791 56.100 -0.013 0.000 0.851 128 R CB 0.672 30.831 30.300 -0.234 0.000 1.161 128 R HN 0.698 nan 8.270 nan 0.000 0.446 129 N N 1.772 120.421 118.700 -0.085 0.000 2.328 129 N HA 0.541 5.281 4.740 -0.000 0.000 0.299 129 N C -1.425 174.004 175.510 -0.136 0.000 1.179 129 N CA -0.886 52.094 53.050 -0.117 0.000 0.793 129 N CB 2.555 40.975 38.487 -0.112 0.000 1.366 129 N HN 0.349 nan 8.380 nan 0.000 0.493 130 V N -1.635 118.208 119.914 -0.118 0.000 2.925 130 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 130 V C -1.323 174.717 176.094 -0.090 0.000 1.104 130 V CA -0.777 61.452 62.300 -0.118 0.000 0.954 130 V CB 1.844 33.595 31.823 -0.120 0.000 1.022 130 V HN 0.669 nan 8.190 nan 0.000 0.427 131 Q N 2.342 122.095 119.800 -0.078 0.000 2.325 131 Q HA 0.751 5.091 4.340 -0.000 0.000 0.270 131 Q C -1.710 174.276 176.000 -0.023 0.000 1.020 131 Q CA -0.448 55.328 55.803 -0.046 0.000 0.785 131 Q CB 2.006 30.718 28.738 -0.042 0.000 1.259 131 Q HN 0.895 nan 8.270 nan 0.000 0.452 132 V N 4.410 124.314 119.914 -0.017 0.000 2.444 132 V HA 0.479 4.598 4.120 -0.000 0.000 0.294 132 V C -0.989 175.113 176.094 0.014 0.000 1.022 132 V CA -0.794 61.500 62.300 -0.011 0.000 0.850 132 V CB 1.955 33.742 31.823 -0.059 0.000 0.992 132 V HN 0.798 nan 8.190 nan 0.000 0.426 133 D N 3.942 124.366 120.400 0.040 0.000 2.381 133 D HA 0.414 5.054 4.640 -0.000 0.000 0.235 133 D C -0.665 175.622 176.300 -0.023 0.000 1.068 133 D CA -0.148 53.874 54.000 0.037 0.000 0.832 133 D CB 2.536 43.427 40.800 0.152 0.000 1.101 133 D HN 0.249 nan 8.370 nan 0.000 0.515 134 V N 2.792 122.645 119.914 -0.101 0.000 2.347 134 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 134 V C 0.179 176.223 176.094 -0.084 0.000 1.021 134 V CA -0.665 61.598 62.300 -0.062 0.000 0.847 134 V CB 1.725 33.518 31.823 -0.051 0.000 0.990 134 V HN 0.250 nan 8.190 nan 0.000 0.444 135 V N 4.079 123.976 119.914 -0.029 0.000 2.444 135 V HA 0.338 4.458 4.120 -0.000 0.000 0.294 135 V C 0.217 176.319 176.094 0.013 0.000 1.022 135 V CA -0.820 61.473 62.300 -0.013 0.000 0.850 135 V CB 1.795 33.624 31.823 0.009 0.000 0.992 135 V HN 0.948 nan 8.190 nan 0.000 0.426 136 E N 3.125 123.344 120.200 0.032 0.000 2.558 136 E HA 0.271 4.620 4.350 -0.000 0.000 0.255 136 E C 1.320 177.927 176.600 0.011 0.000 0.968 136 E CA 1.214 57.636 56.400 0.037 0.000 0.939 136 E CB 0.311 30.063 29.700 0.087 0.000 0.921 136 E HN 1.104 nan 8.360 nan 0.000 0.477 137 G N 4.321 113.128 108.800 0.011 0.000 2.184 137 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 137 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 137 G C 0.574 175.480 174.900 0.010 0.000 0.975 137 G CA 0.716 45.819 45.100 0.005 0.000 0.642 137 G HN 0.618 nan 8.290 nan 0.000 0.536 138 K N -0.196 120.214 120.400 0.017 0.000 2.501 138 K HA 0.488 4.808 4.320 -0.000 0.000 0.204 138 K C 1.358 177.977 176.600 0.033 0.000 1.067 138 K CA 0.277 56.577 56.287 0.021 0.000 1.060 138 K CB 1.336 33.847 32.500 0.018 0.000 0.873 138 K HN 1.383 nan 8.250 nan 0.000 0.540 139 G N 2.111 110.935 108.800 0.040 0.000 2.525 139 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 139 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 139 G C -0.619 174.322 174.900 0.068 0.000 1.238 139 G CA -0.595 44.544 45.100 0.064 0.000 0.926 139 G HN 0.132 nan 8.290 nan 0.000 0.574 140 I N 1.174 121.812 120.570 0.112 0.000 2.478 140 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 140 I C -1.324 174.879 176.117 0.144 0.000 1.042 140 I CA -0.675 60.700 61.300 0.124 0.000 1.067 140 I CB 2.071 40.167 38.000 0.160 0.000 1.233 140 I HN 0.321 nan 8.210 nan 0.000 0.431 141 D N 7.820 128.277 120.400 0.094 0.000 2.256 141 D HA 0.561 5.201 4.640 -0.000 0.000 0.240 141 D C -0.427 175.938 176.300 0.109 0.000 1.062 141 D CA -0.063 53.987 54.000 0.084 0.000 0.832 141 D CB 2.532 43.366 40.800 0.055 0.000 1.135 141 D HN 0.299 nan 8.370 nan 0.000 0.484 142 I N 1.859 122.531 120.570 0.171 0.000 2.436 142 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 142 I C 0.102 176.371 176.117 0.253 0.000 1.010 142 I CA -0.723 60.689 61.300 0.187 0.000 1.098 142 I CB 1.777 39.890 38.000 0.189 0.000 1.266 142 I HN -0.112 nan 8.210 nan 0.000 0.434 143 K N 4.547 125.004 120.400 0.095 0.000 2.307 143 K HA 0.547 4.867 4.320 -0.000 0.000 0.263 143 K C -0.867 175.649 176.600 -0.141 0.000 0.973 143 K CA -0.445 55.833 56.287 -0.016 0.000 0.846 143 K CB 2.098 34.556 32.500 -0.071 0.000 1.100 143 K HN 0.506 nan 8.250 nan 0.000 0.438 144 S N 1.056 116.540 115.700 -0.361 0.000 2.549 144 S HA 0.563 5.033 4.470 -0.000 0.000 0.297 144 S C -0.580 173.319 174.600 -1.168 0.000 1.115 144 S CA -0.761 57.068 58.200 -0.618 0.000 1.059 144 S CB 1.500 64.369 63.200 -0.551 0.000 1.046 144 S HN 0.711 nan 8.310 nan 0.000 0.506 145 S N 0.891 116.110 115.700 -0.802 0.000 2.596 145 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 145 S C -1.429 173.086 174.600 -0.142 0.000 1.155 145 S CA -1.069 56.734 58.200 -0.663 0.000 0.827 145 S CB 0.648 63.641 63.200 -0.346 0.000 1.130 145 S HN 0.634 nan 8.310 nan 0.000 0.467 146 L N -0.555 120.727 121.223 0.098 0.000 2.354 146 L HA 1.033 5.373 4.340 -0.000 0.000 0.269 146 L C -0.363 176.563 176.870 0.093 0.000 1.005 146 L CA -0.573 54.405 54.840 0.230 0.000 0.819 146 L CB 1.772 44.064 42.059 0.389 0.000 1.311 146 L HN 1.066 nan 8.230 nan 0.000 0.423 147 S N -0.772 114.973 115.700 0.076 0.000 2.596 147 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 147 S C 0.374 174.992 174.600 0.031 0.000 1.155 147 S CA -0.265 57.953 58.200 0.030 0.000 0.827 147 S CB 1.128 64.326 63.200 -0.003 0.000 1.130 147 S HN 2.269 nan 8.310 nan 0.000 0.467 148 G N -0.176 108.631 108.800 0.012 0.000 2.160 148 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 148 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 148 G C -0.320 174.583 174.900 0.005 0.000 1.008 148 G CA 0.299 45.403 45.100 0.006 0.000 0.724 148 G HN 1.422 nan 8.290 nan 0.000 0.514 149 L N 1.993 123.215 121.223 -0.000 0.000 2.282 149 L HA 0.701 5.041 4.340 -0.000 0.000 0.287 149 L C 0.254 177.082 176.870 -0.069 0.000 1.075 149 L CA -0.307 54.520 54.840 -0.021 0.000 0.839 149 L CB 0.805 42.856 42.059 -0.012 0.000 1.219 149 L HN 0.063 nan 8.230 nan 0.000 0.434 150 T N 5.562 120.076 114.554 -0.068 0.000 2.749 150 T HA 0.663 5.013 4.350 -0.000 0.000 0.287 150 T C -0.353 174.271 174.700 -0.127 0.000 0.970 150 T CA -0.284 61.764 62.100 -0.087 0.000 0.980 150 T CB 1.059 69.901 68.868 -0.042 0.000 0.924 150 T HN 0.543 nan 8.240 nan 0.000 0.456 151 V N 2.223 122.008 119.914 -0.215 0.000 3.102 151 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 151 V C -1.161 174.828 176.094 -0.175 0.000 1.135 151 V CA -1.209 60.922 62.300 -0.283 0.000 1.022 151 V CB 2.146 33.563 31.823 -0.678 0.000 1.056 151 V HN 0.811 nan 8.190 nan 0.000 0.436 152 L N 1.986 123.209 121.223 -0.000 0.000 2.482 152 L HA 0.737 5.077 4.340 -0.000 0.000 0.263 152 L C -0.946 176.058 176.870 0.223 0.000 0.957 152 L CA -0.507 54.387 54.840 0.091 0.000 0.836 152 L CB 2.071 44.083 42.059 -0.079 0.000 1.324 152 L HN 1.057 nan 8.230 nan 0.000 0.406 153 K N 1.325 121.834 120.400 0.182 0.000 2.316 153 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 153 K C -0.112 176.424 176.600 -0.107 0.000 0.934 153 K CA -0.246 56.035 56.287 -0.010 0.000 0.802 153 K CB 1.954 34.331 32.500 -0.205 0.000 1.171 153 K HN 0.543 nan 8.250 nan 0.000 0.426 154 S N 0.717 116.352 115.700 -0.108 0.000 2.548 154 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 154 S C 0.615 175.153 174.600 -0.103 0.000 0.976 154 S CA 0.272 58.385 58.200 -0.144 0.000 0.908 154 S CB 0.049 63.180 63.200 -0.115 0.000 0.781 154 S HN 0.786 nan 8.310 nan 0.000 0.519 155 T N 0.411 114.920 114.554 -0.075 0.000 2.661 155 T HA 0.440 4.790 4.350 -0.000 0.000 0.305 155 T C -1.494 173.177 174.700 -0.048 0.000 1.441 155 T CA -0.386 61.694 62.100 -0.032 0.000 0.999 155 T CB 0.470 69.338 68.868 -0.000 0.000 1.650 155 T HN 0.028 nan 8.240 nan 0.000 0.489 156 N N 0.274 118.969 118.700 -0.008 0.000 2.754 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 156 N C -1.063 174.417 175.510 -0.050 0.000 1.093 156 N CA 1.409 54.447 53.050 -0.020 0.000 0.699 156 N CB -1.240 37.216 38.487 -0.052 0.000 1.016 156 N HN 0.662 nan 8.380 nan 0.000 0.552 157 S N -0.509 115.184 115.700 -0.012 0.000 2.547 157 S HA 0.668 5.138 4.470 -0.000 0.000 0.281 157 S C -0.940 173.704 174.600 0.074 0.000 1.118 157 S CA -0.598 57.599 58.200 -0.006 0.000 0.947 157 S CB 1.401 64.575 63.200 -0.043 0.000 1.053 157 S HN 0.194 nan 8.310 nan 0.000 0.482 158 Q N 1.998 121.852 119.800 0.090 0.000 2.451 158 Q HA 0.637 4.976 4.340 -0.000 0.000 0.281 158 Q C -1.874 174.217 176.000 0.152 0.000 1.099 158 Q CA -0.836 55.046 55.803 0.132 0.000 0.806 158 Q CB 2.453 31.295 28.738 0.174 0.000 1.419 158 Q HN 0.637 nan 8.270 nan 0.000 0.427 159 F N 3.042 122.943 119.950 -0.082 0.000 3.287 159 F HA 0.399 4.926 4.527 0.000 0.000 0.379 159 F C -1.954 173.853 175.800 0.012 0.000 1.268 159 F CA -0.439 57.499 58.000 -0.104 0.000 1.220 159 F CB 0.841 39.812 39.000 -0.047 0.000 1.687 159 F HN 0.609 nan 8.300 nan 0.000 0.648 160 W N 2.824 123.793 121.300 -0.552 0.000 3.047 160 W HA 0.641 5.301 4.660 -0.001 0.000 0.341 160 W C 0.400 176.597 176.519 -0.537 0.000 1.225 160 W CA -1.371 55.589 57.345 -0.642 0.000 1.150 160 W CB 1.093 29.943 29.460 -1.018 0.000 1.470 160 W HN 1.088 nan 8.180 nan 0.000 0.578 161 G N 0.787 109.465 108.800 -0.203 0.000 2.148 161 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 161 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 161 G C -0.299 174.414 174.900 -0.312 0.000 0.981 161 G CA 0.394 45.382 45.100 -0.187 0.000 0.670 161 G HN 0.864 nan 8.290 nan 0.000 0.528 162 F N -0.863 118.884 119.950 -0.338 0.000 2.403 162 F HA 0.728 5.255 4.527 0.000 0.000 0.320 162 F C 0.890 176.633 175.800 -0.095 0.000 1.176 162 F CA -1.887 55.965 58.000 -0.247 0.000 1.206 162 F CB 0.503 39.319 39.000 -0.308 0.000 1.235 162 F HN 0.111 nan 8.300 nan 0.000 0.565 163 L N 2.525 123.856 121.223 0.179 0.000 2.559 163 L HA 0.200 4.540 4.340 -0.000 0.000 0.274 163 L C -0.335 176.634 176.870 0.165 0.000 1.205 163 L CA 0.263 55.174 54.840 0.119 0.000 0.907 163 L CB 0.109 42.241 42.059 0.122 0.000 1.153 163 L HN 0.698 nan 8.230 nan 0.000 0.490 164 R N 4.311 124.848 120.500 0.062 0.000 2.480 164 R HA 0.439 4.779 4.340 -0.000 0.000 0.306 164 R C -1.260 175.089 176.300 0.080 0.000 0.958 164 R CA -0.774 55.372 56.100 0.076 0.000 0.861 164 R CB 1.560 31.850 30.300 -0.017 0.000 1.171 164 R HN 0.742 nan 8.270 nan 0.000 0.445 165 D N 0.414 120.884 120.400 0.116 0.000 3.009 165 D HA -0.042 4.598 4.640 -0.000 0.000 0.318 165 D C 0.540 176.886 176.300 0.077 0.000 1.273 165 D CA -0.668 53.395 54.000 0.106 0.000 1.001 165 D CB 0.134 41.026 40.800 0.153 0.000 1.411 165 D HN 0.379 nan 8.370 nan 0.000 0.577 166 E N -0.500 119.710 120.200 0.016 0.000 2.516 166 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 166 E C 0.422 176.851 176.600 -0.286 0.000 1.069 166 E CA 0.765 57.074 56.400 -0.151 0.000 0.876 166 E CB -0.485 29.069 29.700 -0.244 0.000 0.843 166 E HN 0.569 nan 8.360 nan 0.000 0.530 167 Y N 1.160 121.484 120.300 0.041 0.000 2.458 167 Y HA 0.198 4.748 4.550 -0.000 0.000 0.256 167 Y C 0.553 176.485 175.900 0.053 0.000 1.159 167 Y CA 0.143 58.268 58.100 0.041 0.000 1.261 167 Y CB 0.796 39.279 38.460 0.039 0.000 1.119 167 Y HN -0.148 nan 8.280 nan 0.000 0.524 168 T N 0.095 114.751 114.554 0.170 0.000 2.749 168 T HA 0.216 4.566 4.350 -0.000 0.000 0.287 168 T C 1.079 175.852 174.700 0.122 0.000 0.970 168 T CA -0.057 62.145 62.100 0.170 0.000 0.980 168 T CB 1.258 70.253 68.868 0.211 0.000 0.924 168 T HN 0.346 nan 8.240 nan 0.000 0.456 169 T N 0.410 115.032 114.554 0.113 0.000 2.959 169 T HA 0.225 4.575 4.350 -0.000 0.000 0.254 169 T C 0.564 175.322 174.700 0.097 0.000 1.003 169 T CA -0.443 61.705 62.100 0.080 0.000 0.950 169 T CB -0.074 68.819 68.868 0.041 0.000 1.090 169 T HN 0.308 nan 8.240 nan 0.000 0.503 170 L N 3.072 124.378 121.223 0.139 0.000 2.462 170 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 170 L C -0.007 177.033 176.870 0.284 0.000 1.166 170 L CA -0.002 54.931 54.840 0.155 0.000 0.880 170 L CB 0.176 42.289 42.059 0.090 0.000 1.142 170 L HN 0.083 nan 8.230 nan 0.000 0.473 171 K N 4.680 125.201 120.400 0.202 0.000 2.218 171 K HA 0.199 4.519 4.320 -0.000 0.000 0.276 171 K C -0.203 176.567 176.600 0.283 0.000 1.022 171 K CA -0.471 55.940 56.287 0.208 0.000 0.946 171 K CB 0.621 33.206 32.500 0.142 0.000 1.000 171 K HN 0.621 nan 8.250 nan 0.000 0.468 172 E N 0.991 121.309 120.200 0.196 0.000 2.415 172 E HA -0.009 4.341 4.350 -0.000 0.000 0.262 172 E C -0.205 176.424 176.600 0.049 0.000 1.038 172 E CA 0.466 56.908 56.400 0.069 0.000 0.921 172 E CB 0.956 30.555 29.700 -0.168 0.000 0.950 172 E HN 0.339 nan 8.360 nan 0.000 0.438 173 T N 1.722 116.222 114.554 -0.089 0.000 2.916 173 T HA 0.269 4.619 4.350 -0.000 0.000 0.305 173 T C -0.748 173.907 174.700 -0.076 0.000 1.119 173 T CA -0.650 61.497 62.100 0.078 0.000 1.008 173 T CB 0.639 69.632 68.868 0.209 0.000 1.129 173 T HN 0.558 nan 8.240 nan 0.000 0.480 174 W N 1.946 123.370 121.300 0.207 0.000 3.005 174 W HA 0.300 4.960 4.660 -0.000 0.000 0.374 174 W C 0.027 176.644 176.519 0.163 0.000 1.076 174 W CA -0.315 57.150 57.345 0.201 0.000 1.794 174 W CB 0.630 30.126 29.460 0.059 0.000 1.113 174 W HN 0.587 nan 8.180 nan 0.000 0.584 175 D N 0.888 121.471 120.400 0.306 0.000 2.419 175 D HA 0.150 4.790 4.640 -0.000 0.000 0.219 175 D C -0.585 175.829 176.300 0.190 0.000 1.349 175 D CA -0.028 54.101 54.000 0.216 0.000 0.964 175 D CB 0.946 41.868 40.800 0.203 0.000 1.463 175 D HN 0.038 nan 8.370 nan 0.000 0.573 176 R N 2.164 122.746 120.500 0.137 0.000 2.817 176 R HA 0.680 5.020 4.340 -0.000 0.000 0.268 176 R C -0.670 175.642 176.300 0.020 0.000 1.027 176 R CA -0.955 55.219 56.100 0.122 0.000 0.928 176 R CB 0.930 31.325 30.300 0.157 0.000 1.228 176 R HN 0.157 nan 8.270 nan 0.000 0.469 177 I N 1.487 122.029 120.570 -0.046 0.000 2.575 177 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 177 I C -0.528 175.550 176.117 -0.064 0.000 1.085 177 I CA -0.719 60.485 61.300 -0.159 0.000 1.403 177 I CB 1.221 38.993 38.000 -0.378 0.000 1.409 177 I HN 0.388 nan 8.210 nan 0.000 0.557 178 L N 6.454 127.638 121.223 -0.066 0.000 2.376 178 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 178 L C -0.632 176.304 176.870 0.110 0.000 0.987 178 L CA 0.253 55.108 54.840 0.025 0.000 0.828 178 L CB 1.629 43.690 42.059 0.002 0.000 1.249 178 L HN 0.556 nan 8.230 nan 0.000 0.409 179 S N 3.053 118.804 115.700 0.085 0.000 2.541 179 S HA 0.888 5.358 4.470 -0.000 0.000 0.280 179 S C -0.929 173.691 174.600 0.032 0.000 1.112 179 S CA -0.176 58.064 58.200 0.067 0.000 0.925 179 S CB 1.527 64.753 63.200 0.043 0.000 1.067 179 S HN 0.904 nan 8.310 nan 0.000 0.479 180 T N 1.880 116.409 114.554 -0.042 0.000 2.802 180 T HA 0.471 4.821 4.350 -0.000 0.000 0.311 180 T C -2.422 172.220 174.700 -0.096 0.000 1.405 180 T CA -0.618 61.444 62.100 -0.064 0.000 1.016 180 T CB 1.428 70.267 68.868 -0.049 0.000 1.352 180 T HN 0.580 nan 8.240 nan 0.000 0.498 181 D N 2.099 122.461 120.400 -0.063 0.000 2.381 181 D HA 0.454 5.094 4.640 -0.000 0.000 0.235 181 D C -0.266 176.015 176.300 -0.033 0.000 1.068 181 D CA -0.142 53.826 54.000 -0.054 0.000 0.832 181 D CB 1.863 42.643 40.800 -0.033 0.000 1.101 181 D HN 0.301 nan 8.370 nan 0.000 0.515 182 V N 2.619 122.514 119.914 -0.032 0.000 2.461 182 V HA 0.133 4.253 4.120 -0.000 0.000 0.275 182 V C 0.317 176.432 176.094 0.036 0.000 1.047 182 V CA -0.168 62.149 62.300 0.029 0.000 0.955 182 V CB 1.465 33.313 31.823 0.042 0.000 0.988 182 V HN 0.442 nan 8.190 nan 0.000 0.471 183 D N 4.018 124.445 120.400 0.045 0.000 2.471 183 D HA 0.626 5.266 4.640 -0.000 0.000 0.245 183 D C -0.597 175.656 176.300 -0.078 0.000 1.116 183 D CA -0.156 53.842 54.000 -0.005 0.000 0.853 183 D CB 1.841 42.635 40.800 -0.009 0.000 1.123 183 D HN 0.679 nan 8.370 nan 0.000 0.540 184 A N 2.924 125.658 122.820 -0.144 0.000 2.356 184 A HA 0.696 5.016 4.320 -0.000 0.000 0.310 184 A C -0.490 177.000 177.584 -0.156 0.000 1.075 184 A CA -0.557 51.249 52.037 -0.385 0.000 0.746 184 A CB 1.582 20.275 19.000 -0.511 0.000 1.221 184 A HN 0.376 nan 8.150 nan 0.000 0.443 185 T N 2.340 116.786 114.554 -0.180 0.000 2.848 185 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 185 T C -1.012 173.663 174.700 -0.041 0.000 0.995 185 T CA -0.073 61.891 62.100 -0.228 0.000 0.970 185 T CB 0.603 69.352 68.868 -0.199 0.000 0.976 185 T HN 0.731 nan 8.240 nan 0.000 0.441 186 W N 2.168 123.380 121.300 -0.146 0.000 2.587 186 W HA 0.747 5.407 4.660 0.000 0.000 0.324 186 W C -0.405 175.971 176.519 -0.237 0.000 1.040 186 W CA -1.185 56.021 57.345 -0.231 0.000 1.222 186 W CB 0.772 30.039 29.460 -0.321 0.000 1.381 186 W HN 0.513 nan 8.180 nan 0.000 0.483 187 Q N 2.890 122.625 119.800 -0.108 0.000 2.290 187 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 187 Q C -1.079 174.853 176.000 -0.114 0.000 0.941 187 Q CA -0.520 55.235 55.803 -0.080 0.000 0.912 187 Q CB 1.052 29.769 28.738 -0.036 0.000 1.244 187 Q HN 0.631 nan 8.270 nan 0.000 0.441 188 W N 3.114 124.440 121.300 0.044 0.000 2.237 188 W HA 0.267 4.927 4.660 0.000 0.000 0.335 188 W C 0.414 176.812 176.519 -0.202 0.000 1.230 188 W CA -0.378 56.960 57.345 -0.012 0.000 1.253 188 W CB 0.541 30.056 29.460 0.091 0.000 1.129 188 W HN 0.481 nan 8.180 nan 0.000 0.590 189 K N 3.090 123.464 120.400 -0.043 0.000 2.518 189 K HA -0.163 4.157 4.320 -0.000 0.000 0.276 189 K C 0.581 176.903 176.600 -0.462 0.000 0.974 189 K CA -0.203 55.965 56.287 -0.199 0.000 0.986 189 K CB 0.284 32.685 32.500 -0.165 0.000 0.901 189 K HN 0.586 nan 8.250 nan 0.000 0.497 190 N N 3.080 121.619 118.700 -0.267 0.000 2.412 190 N HA -0.066 4.674 4.740 -0.000 0.000 0.254 190 N C -1.167 174.165 175.510 -0.297 0.000 1.232 190 N CA 0.354 53.270 53.050 -0.223 0.000 0.880 190 N CB 0.210 38.656 38.487 -0.068 0.000 1.076 190 N HN 0.231 nan 8.380 nan 0.000 0.458 191 F N 0.697 120.704 119.950 0.095 0.000 2.450 191 F HA 0.189 4.716 4.527 0.000 0.000 0.332 191 F C 1.790 177.627 175.800 0.063 0.000 1.093 191 F CA -0.840 57.215 58.000 0.092 0.000 1.003 191 F CB 1.653 40.712 39.000 0.099 0.000 1.151 191 F HN 0.526 nan 8.300 nan 0.000 0.474 192 S N 0.223 116.081 115.700 0.263 0.000 2.453 192 S HA 0.429 4.899 4.470 -0.000 0.000 0.231 192 S C 0.789 175.456 174.600 0.113 0.000 1.005 192 S CA 0.566 58.853 58.200 0.144 0.000 0.949 192 S CB -0.347 62.919 63.200 0.111 0.000 0.774 192 S HN 1.060 nan 8.310 nan 0.000 0.510 193 G N 0.025 108.900 108.800 0.124 0.000 2.325 193 G HA2 0.383 4.342 3.960 -0.000 0.000 0.295 193 G HA3 0.383 4.342 3.960 -0.000 0.000 0.295 193 G C -0.281 174.637 174.900 0.030 0.000 1.274 193 G CA -0.267 44.872 45.100 0.064 0.000 0.857 193 G HN 0.134 nan 8.290 nan 0.000 0.499 194 L N 0.478 121.697 121.223 -0.007 0.000 2.083 194 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 194 L C 2.901 179.737 176.870 -0.057 0.000 1.083 194 L CA 2.944 57.758 54.840 -0.043 0.000 0.752 194 L CB -0.569 41.463 42.059 -0.045 0.000 0.899 194 L HN 0.775 nan 8.230 nan 0.000 0.433 195 Q N -0.746 119.030 119.800 -0.040 0.000 2.096 195 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 195 Q C 2.200 178.154 176.000 -0.077 0.000 0.982 195 Q CA 2.171 57.943 55.803 -0.051 0.000 0.850 195 Q CB -0.146 28.572 28.738 -0.033 0.000 0.901 195 Q HN 0.661 nan 8.270 nan 0.000 0.422 196 E N -0.780 119.393 120.200 -0.046 0.000 2.072 196 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 196 E C 1.992 178.469 176.600 -0.205 0.000 0.985 196 E CA 1.133 57.505 56.400 -0.046 0.000 0.801 196 E CB 0.186 29.968 29.700 0.136 0.000 0.750 196 E HN 0.260 nan 8.360 nan 0.000 0.452 197 V N 1.225 120.966 119.914 -0.288 0.000 2.287 197 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 197 V C 2.410 178.387 176.094 -0.195 0.000 1.053 197 V CA 2.021 64.067 62.300 -0.423 0.000 1.027 197 V CB -0.537 31.107 31.823 -0.298 0.000 0.646 197 V HN 0.260 nan 8.190 nan 0.000 0.447 198 R N 0.720 121.135 120.500 -0.142 0.000 2.105 198 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 198 R C 2.561 178.768 176.300 -0.154 0.000 1.135 198 R CA 1.709 57.746 56.100 -0.105 0.000 0.967 198 R CB -0.564 29.683 30.300 -0.087 0.000 0.861 198 R HN 0.708 nan 8.270 nan 0.000 0.442 199 S N -0.023 115.533 115.700 -0.240 0.000 2.447 199 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 199 S C 1.245 175.558 174.600 -0.479 0.000 1.006 199 S CA 0.872 58.862 58.200 -0.350 0.000 0.957 199 S CB -0.124 62.827 63.200 -0.415 0.000 0.773 199 S HN 0.395 nan 8.310 nan 0.000 0.507 200 H N 0.026 118.935 119.070 -0.268 0.000 2.542 200 H HA 0.402 4.958 4.556 0.000 0.000 0.283 200 H C 1.759 176.731 175.328 -0.595 0.000 1.059 200 H CA 0.050 55.849 56.048 -0.415 0.000 1.162 200 H CB 0.190 29.624 29.762 -0.547 0.000 1.539 200 H HN 0.246 nan 8.280 nan 0.000 0.543 201 V N 2.062 121.841 119.914 -0.224 0.000 2.277 201 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 201 V C -0.423 175.617 176.094 -0.090 0.000 1.067 201 V CA 2.179 64.443 62.300 -0.061 0.000 1.047 201 V CB -1.074 30.771 31.823 0.037 0.000 0.649 201 V HN 0.354 nan 8.190 nan 0.000 0.447 202 P HA -0.127 nan 4.420 nan 0.000 0.220 202 P C 1.437 178.718 177.300 -0.032 0.000 1.148 202 P CA 1.215 64.298 63.100 -0.029 0.000 0.803 202 P CB -0.087 31.601 31.700 -0.019 0.000 0.782 203 K N -1.772 118.528 120.400 -0.167 0.000 2.283 203 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 203 K C 1.640 178.271 176.600 0.052 0.000 1.048 203 K CA 1.014 57.251 56.287 -0.084 0.000 0.948 203 K CB -0.462 31.965 32.500 -0.123 0.000 0.742 203 K HN 0.146 nan 8.250 nan 0.000 0.458 204 F N 2.088 122.124 119.950 0.143 0.000 2.060 204 F HA -0.158 4.369 4.527 -0.000 0.000 0.295 204 F C 2.036 178.047 175.800 0.353 0.000 1.120 204 F CA 1.193 59.336 58.000 0.238 0.000 1.205 204 F CB -0.705 38.317 39.000 0.037 0.000 0.986 204 F HN -0.021 nan 8.300 nan 0.000 0.470 205 D N 0.094 120.742 120.400 0.413 0.000 2.144 205 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 205 D C 2.324 178.869 176.300 0.408 0.000 0.984 205 D CA 1.424 55.652 54.000 0.379 0.000 0.834 205 D CB -0.637 40.307 40.800 0.241 0.000 0.955 205 D HN 0.222 nan 8.370 nan 0.000 0.465 206 A N 0.182 123.171 122.820 0.282 0.000 1.933 206 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 206 A C 2.332 180.015 177.584 0.165 0.000 1.175 206 A CA 1.872 54.027 52.037 0.196 0.000 0.628 206 A CB -0.700 18.375 19.000 0.125 0.000 0.814 206 A HN 0.208 nan 8.150 nan 0.000 0.444 207 T N -1.835 112.863 114.554 0.241 0.000 2.896 207 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 207 T C 1.462 176.113 174.700 -0.082 0.000 1.050 207 T CA 1.205 63.348 62.100 0.072 0.000 1.140 207 T CB -0.318 68.683 68.868 0.220 0.000 0.877 207 T HN 0.760 nan 8.240 nan 0.000 0.457 208 W N 2.446 123.818 121.300 0.120 0.000 2.335 208 W HA -0.126 4.534 4.660 0.000 0.000 0.311 208 W C 2.492 179.005 176.519 -0.009 0.000 1.213 208 W CA 1.354 58.791 57.345 0.154 0.000 1.274 208 W CB -0.573 29.130 29.460 0.404 0.000 1.148 208 W HN 0.220 nan 8.180 nan 0.000 0.498 209 A N -0.186 122.621 122.820 -0.023 0.000 1.902 209 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 209 A C 1.923 179.303 177.584 -0.340 0.000 1.181 209 A CA 2.465 54.310 52.037 -0.320 0.000 0.623 209 A CB -1.411 17.611 19.000 0.037 0.000 0.818 209 A HN 0.342 nan 8.150 nan 0.000 0.443 210 T N 0.196 114.605 114.554 -0.241 0.000 2.708 210 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 210 T C 2.246 176.743 174.700 -0.338 0.000 1.037 210 T CA 1.620 63.573 62.100 -0.245 0.000 1.146 210 T CB -0.468 68.277 68.868 -0.204 0.000 0.865 210 T HN 0.606 nan 8.240 nan 0.000 0.435 211 A N 1.541 124.051 122.820 -0.517 0.000 1.908 211 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 211 A C 2.295 179.651 177.584 -0.381 0.000 1.181 211 A CA 1.912 53.611 52.037 -0.564 0.000 0.627 211 A CB -0.595 17.743 19.000 -1.104 0.000 0.818 211 A HN 0.413 nan 8.150 nan 0.000 0.445 212 R N -0.382 119.822 120.500 -0.494 0.000 2.073 212 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 212 R C 2.325 178.473 176.300 -0.252 0.000 1.134 212 R CA 1.728 57.586 56.100 -0.403 0.000 0.952 212 R CB -0.296 29.596 30.300 -0.679 0.000 0.850 212 R HN 0.759 nan 8.270 nan 0.000 0.433 213 E N -0.102 119.945 120.200 -0.254 0.000 2.051 213 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 213 E C 1.826 178.362 176.600 -0.106 0.000 0.991 213 E CA 1.564 57.872 56.400 -0.154 0.000 0.799 213 E CB 0.060 29.676 29.700 -0.140 0.000 0.748 213 E HN 0.215 nan 8.360 nan 0.000 0.449 214 V N 1.055 120.897 119.914 -0.119 0.000 2.343 214 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 214 V C 2.426 178.497 176.094 -0.038 0.000 1.051 214 V CA 2.160 64.412 62.300 -0.079 0.000 1.036 214 V CB -0.728 31.037 31.823 -0.096 0.000 0.654 214 V HN 0.398 nan 8.190 nan 0.000 0.451 215 T N 0.423 114.962 114.554 -0.026 0.000 2.652 215 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 215 T C 1.867 176.589 174.700 0.036 0.000 1.039 215 T CA 1.700 63.820 62.100 0.032 0.000 1.153 215 T CB -0.291 68.617 68.868 0.067 0.000 0.863 215 T HN 0.296 nan 8.240 nan 0.000 0.428 216 L N 0.544 121.767 121.223 0.000 0.000 2.027 216 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 216 L C 2.718 179.634 176.870 0.077 0.000 1.074 216 L CA 1.381 56.240 54.840 0.031 0.000 0.745 216 L CB -0.468 41.583 42.059 -0.013 0.000 0.898 216 L HN 0.209 nan 8.230 nan 0.000 0.433 217 K N -0.272 120.144 120.400 0.027 0.000 2.057 217 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 217 K C 2.000 178.616 176.600 0.026 0.000 1.049 217 K CA 1.853 58.152 56.287 0.020 0.000 0.931 217 K CB -0.021 32.473 32.500 -0.009 0.000 0.714 217 K HN 0.195 nan 8.250 nan 0.000 0.440 218 T N 0.716 115.284 114.554 0.025 0.000 2.777 218 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 218 T C 1.376 176.094 174.700 0.029 0.000 1.040 218 T CA 1.316 63.421 62.100 0.008 0.000 1.141 218 T CB -0.365 68.493 68.868 -0.017 0.000 0.868 218 T HN 0.288 nan 8.240 nan 0.000 0.444 219 F N 2.254 122.168 119.950 -0.059 0.000 2.102 219 F HA -0.030 4.497 4.527 0.000 0.000 0.298 219 F C 2.452 178.228 175.800 -0.041 0.000 1.105 219 F CA 1.148 59.115 58.000 -0.054 0.000 1.239 219 F CB -0.590 38.381 39.000 -0.049 0.000 0.991 219 F HN 0.138 nan 8.300 nan 0.000 0.474 220 A N -0.301 122.557 122.820 0.062 0.000 1.930 220 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 220 A C 2.081 179.609 177.584 -0.093 0.000 1.175 220 A CA 1.906 53.928 52.037 -0.024 0.000 0.627 220 A CB -0.666 18.372 19.000 0.062 0.000 0.815 220 A HN 0.582 nan 8.150 nan 0.000 0.443 221 E N -0.713 119.449 120.200 -0.065 0.000 2.364 221 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 221 E C -0.295 176.264 176.600 -0.068 0.000 0.990 221 E CA -0.111 56.256 56.400 -0.055 0.000 0.886 221 E CB 0.106 29.790 29.700 -0.028 0.000 0.866 221 E HN 0.507 nan 8.360 nan 0.000 0.493 222 D N 1.453 121.797 120.400 -0.092 0.000 2.383 222 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 222 D C -0.274 175.970 176.300 -0.093 0.000 1.166 222 D CA 0.048 53.999 54.000 -0.081 0.000 0.879 222 D CB 0.433 41.184 40.800 -0.081 0.000 1.164 222 D HN -0.154 nan 8.370 nan 0.000 0.462 223 N N 2.813 121.486 118.700 -0.045 0.000 2.508 223 N HA -0.020 4.720 4.740 -0.000 0.000 0.253 223 N C -0.967 174.532 175.510 -0.018 0.000 1.145 223 N CA -0.041 52.995 53.050 -0.023 0.000 0.973 223 N CB 0.119 38.619 38.487 0.023 0.000 1.305 223 N HN 0.213 nan 8.380 nan 0.000 0.506 224 S N 2.342 118.009 115.700 -0.054 0.000 2.516 224 S HA 0.277 4.747 4.470 -0.000 0.000 0.282 224 S C 1.271 175.858 174.600 -0.022 0.000 1.286 224 S CA -0.277 57.891 58.200 -0.053 0.000 1.066 224 S CB 0.580 63.723 63.200 -0.096 0.000 0.884 224 S HN 0.554 nan 8.310 nan 0.000 0.491 225 A N 4.138 126.936 122.820 -0.037 0.000 2.072 225 A HA 0.387 4.707 4.320 -0.000 0.000 0.216 225 A C 0.826 178.401 177.584 -0.015 0.000 1.156 225 A CA 0.719 52.703 52.037 -0.088 0.000 0.701 225 A CB -0.379 18.536 19.000 -0.142 0.000 0.816 225 A HN 1.538 nan 8.150 nan 0.000 0.458 226 S N -4.013 111.700 115.700 0.021 0.000 2.688 226 S HA 0.250 4.720 4.470 -0.000 0.000 0.269 226 S C 0.332 174.914 174.600 -0.030 0.000 1.060 226 S CA -0.029 58.204 58.200 0.055 0.000 0.844 226 S CB 0.455 63.740 63.200 0.141 0.000 1.095 226 S HN 0.289 nan 8.310 nan 0.000 0.466 227 V N 1.598 121.462 119.914 -0.084 0.000 2.343 227 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 227 V C 2.739 178.811 176.094 -0.036 0.000 1.051 227 V CA 2.515 64.780 62.300 -0.059 0.000 1.036 227 V CB -1.281 30.495 31.823 -0.078 0.000 0.654 227 V HN 0.875 nan 8.190 nan 0.000 0.451 228 Q N 0.489 120.272 119.800 -0.028 0.000 2.045 228 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 228 Q C 2.339 178.345 176.000 0.010 0.000 0.991 228 Q CA 2.429 58.230 55.803 -0.004 0.000 0.851 228 Q CB -0.755 27.983 28.738 -0.000 0.000 0.911 228 Q HN 0.662 nan 8.270 nan 0.000 0.418 229 A N -0.492 122.326 122.820 -0.003 0.000 1.930 229 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 229 A C 2.236 179.834 177.584 0.024 0.000 1.175 229 A CA 1.787 53.827 52.037 0.006 0.000 0.627 229 A CB -0.768 18.218 19.000 -0.024 0.000 0.815 229 A HN 0.390 nan 8.150 nan 0.000 0.443 230 T N 0.844 115.390 114.554 -0.014 0.000 2.812 230 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 230 T C 2.021 176.670 174.700 -0.086 0.000 1.042 230 T CA 1.724 63.801 62.100 -0.038 0.000 1.140 230 T CB -0.379 68.463 68.868 -0.044 0.000 0.870 230 T HN 0.720 nan 8.240 nan 0.000 0.445 231 M N -0.148 119.384 119.600 -0.114 0.000 2.229 231 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 231 M C 2.227 178.390 176.300 -0.227 0.000 1.063 231 M CA 1.630 56.751 55.300 -0.299 0.000 1.114 231 M CB -0.855 31.592 32.600 -0.256 0.000 1.387 231 M HN 0.206 nan 8.290 nan 0.000 0.420 232 Y N 1.930 122.143 120.300 -0.145 0.000 2.200 232 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 232 Y C 2.129 177.981 175.900 -0.079 0.000 1.137 232 Y CA 1.853 59.904 58.100 -0.081 0.000 1.163 232 Y CB -0.155 38.276 38.460 -0.048 0.000 0.988 232 Y HN 0.219 nan 8.280 nan 0.000 0.518 233 K N -0.334 120.049 120.400 -0.028 0.000 2.063 233 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 233 K C 2.071 178.576 176.600 -0.158 0.000 1.048 233 K CA 2.021 58.260 56.287 -0.080 0.000 0.928 233 K CB -0.257 32.232 32.500 -0.018 0.000 0.713 233 K HN 0.410 nan 8.250 nan 0.000 0.442 234 M N 0.388 119.872 119.600 -0.194 0.000 2.065 234 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 234 M C 2.504 178.742 176.300 -0.102 0.000 1.069 234 M CA 1.839 57.032 55.300 -0.177 0.000 1.110 234 M CB -0.457 31.925 32.600 -0.364 0.000 1.328 234 M HN 0.216 nan 8.290 nan 0.000 0.405 235 A N 0.014 122.762 122.820 -0.120 0.000 1.902 235 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 235 A C 1.969 179.443 177.584 -0.183 0.000 1.181 235 A CA 1.791 53.809 52.037 -0.031 0.000 0.623 235 A CB -0.800 18.183 19.000 -0.029 0.000 0.818 235 A HN 0.529 nan 8.150 nan 0.000 0.443 236 E N -0.464 119.526 120.200 -0.350 0.000 2.070 236 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 236 E C 2.330 178.830 176.600 -0.167 0.000 1.004 236 E CA 1.753 57.972 56.400 -0.301 0.000 0.805 236 E CB -0.206 29.301 29.700 -0.321 0.000 0.744 236 E HN 0.766 nan 8.360 nan 0.000 0.451 237 Q N 0.095 119.811 119.800 -0.141 0.000 2.079 237 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 237 Q C 2.315 178.246 176.000 -0.115 0.000 0.974 237 Q CA 1.053 56.792 55.803 -0.106 0.000 0.840 237 Q CB -0.089 28.595 28.738 -0.091 0.000 0.898 237 Q HN 0.341 nan 8.270 nan 0.000 0.430 238 I N 0.613 121.108 120.570 -0.125 0.000 2.226 238 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 238 I C 2.140 178.159 176.117 -0.163 0.000 1.100 238 I CA 1.093 62.292 61.300 -0.168 0.000 1.374 238 I CB -0.230 37.658 38.000 -0.187 0.000 1.057 238 I HN 0.204 nan 8.210 nan 0.000 0.413 239 L N 0.456 121.599 121.223 -0.134 0.000 2.131 239 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 239 L C 2.740 179.552 176.870 -0.097 0.000 1.092 239 L CA 1.223 55.993 54.840 -0.117 0.000 0.759 239 L CB -0.617 41.382 42.059 -0.100 0.000 0.903 239 L HN 0.254 nan 8.230 nan 0.000 0.435 240 A N -0.289 122.477 122.820 -0.091 0.000 2.066 240 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 240 A C 2.274 179.819 177.584 -0.065 0.000 1.157 240 A CA 1.002 52.998 52.037 -0.068 0.000 0.670 240 A CB -0.262 18.701 19.000 -0.061 0.000 0.804 240 A HN 0.343 nan 8.150 nan 0.000 0.453 241 R N -1.725 118.723 120.500 -0.086 0.000 2.290 241 R HA 0.104 4.444 4.340 -0.000 0.000 0.197 241 R C 0.075 176.329 176.300 -0.076 0.000 0.913 241 R CA 0.374 56.426 56.100 -0.079 0.000 1.040 241 R CB 0.293 30.535 30.300 -0.097 0.000 0.992 241 R HN 0.439 nan 8.270 nan 0.000 0.500 242 Q N 0.510 120.252 119.800 -0.096 0.000 2.444 242 Q HA 0.112 4.452 4.340 -0.000 0.000 0.251 242 Q C -0.023 175.932 176.000 -0.076 0.000 0.939 242 Q CA -0.198 55.555 55.803 -0.084 0.000 0.740 242 Q CB 1.359 30.010 28.738 -0.145 0.000 1.308 242 Q HN -0.172 nan 8.270 nan 0.000 0.461 243 Q N 3.150 122.934 119.800 -0.027 0.000 2.291 243 Q HA -0.014 4.326 4.340 -0.000 0.000 0.205 243 Q C 0.610 176.604 176.000 -0.010 0.000 0.970 243 Q CA 0.688 56.480 55.803 -0.018 0.000 0.876 243 Q CB 0.326 29.067 28.738 0.005 0.000 0.935 243 Q HN 0.601 nan 8.270 nan 0.000 0.455 244 L N 0.276 121.513 121.223 0.024 0.000 2.599 244 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 244 L C 0.521 177.401 176.870 0.016 0.000 1.141 244 L CA 0.230 55.122 54.840 0.087 0.000 0.877 244 L CB -0.385 41.833 42.059 0.265 0.000 1.009 244 L HN 0.069 nan 8.230 nan 0.000 0.447 245 I N -0.081 120.390 120.570 -0.166 0.000 2.395 245 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 245 I C 1.525 177.562 176.117 -0.133 0.000 1.023 245 I CA 0.183 61.322 61.300 -0.269 0.000 1.350 245 I CB 1.174 38.964 38.000 -0.351 0.000 1.409 245 I HN 0.200 nan 8.210 nan 0.000 0.507 246 E N 2.972 123.110 120.200 -0.103 0.000 2.127 246 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 246 E C 0.152 176.723 176.600 -0.050 0.000 0.964 246 E CA 0.734 57.098 56.400 -0.060 0.000 0.832 246 E CB 0.529 30.203 29.700 -0.043 0.000 0.790 246 E HN 0.789 nan 8.360 nan 0.000 0.465 247 T N -1.843 112.680 114.554 -0.052 0.000 2.883 247 T HA 0.572 4.922 4.350 -0.000 0.000 0.301 247 T C -0.709 173.980 174.700 -0.018 0.000 1.158 247 T CA -0.882 61.201 62.100 -0.028 0.000 1.007 247 T CB 2.256 71.116 68.868 -0.013 0.000 1.186 247 T HN -0.169 nan 8.240 nan 0.000 0.499 248 V N 1.277 121.194 119.914 0.004 0.000 2.588 248 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 248 V C -0.456 175.663 176.094 0.041 0.000 1.042 248 V CA -0.717 61.601 62.300 0.029 0.000 0.877 248 V CB 1.585 33.433 31.823 0.042 0.000 0.996 248 V HN 1.088 nan 8.190 nan 0.000 0.425 249 E N 3.010 123.205 120.200 -0.008 0.000 2.222 249 E HA 0.598 4.948 4.350 -0.000 0.000 0.267 249 E C -2.055 174.512 176.600 -0.055 0.000 0.884 249 E CA -0.557 55.852 56.400 0.015 0.000 0.764 249 E CB 1.850 31.542 29.700 -0.013 0.000 1.169 249 E HN 0.621 nan 8.360 nan 0.000 0.413 250 Y N 1.464 121.781 120.300 0.030 0.000 2.446 250 Y HA 0.401 4.951 4.550 0.000 0.000 0.345 250 Y C -0.261 175.649 175.900 0.016 0.000 0.984 250 Y CA -0.554 57.563 58.100 0.028 0.000 1.058 250 Y CB 2.499 40.976 38.460 0.027 0.000 1.220 250 Y HN 0.396 nan 8.280 nan 0.000 0.455 251 S N 4.770 120.564 115.700 0.157 0.000 2.707 251 S HA 0.690 5.160 4.470 -0.000 0.000 0.303 251 S C -1.699 172.953 174.600 0.087 0.000 1.132 251 S CA -0.541 57.712 58.200 0.090 0.000 1.046 251 S CB 0.061 63.282 63.200 0.034 0.000 1.004 251 S HN 0.608 nan 8.310 nan 0.000 0.483 252 L N 6.738 128.000 121.223 0.066 0.000 2.372 252 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 252 L C -2.331 174.535 176.870 -0.007 0.000 0.988 252 L CA -2.146 52.716 54.840 0.037 0.000 0.833 252 L CB 2.481 44.566 42.059 0.043 0.000 1.236 252 L HN 0.473 nan 8.230 nan 0.000 0.410 253 P HA 0.073 nan 4.420 nan 0.000 0.274 253 P C -1.084 176.158 177.300 -0.096 0.000 1.231 253 P CA -0.440 62.622 63.100 -0.063 0.000 0.790 253 P CB 1.069 32.730 31.700 -0.065 0.000 0.951 254 N N 2.156 120.756 118.700 -0.167 0.000 2.546 254 N HA 0.121 4.861 4.740 -0.000 0.000 0.238 254 N C -0.786 174.436 175.510 -0.480 0.000 0.984 254 N CA -0.310 52.593 53.050 -0.246 0.000 0.935 254 N CB 0.119 38.475 38.487 -0.218 0.000 1.122 254 N HN 0.152 nan 8.380 nan 0.000 0.510 255 K N 3.435 123.677 120.400 -0.263 0.000 2.273 255 K HA 0.184 4.504 4.320 -0.000 0.000 0.287 255 K C -0.347 176.184 176.600 -0.114 0.000 1.089 255 K CA -0.557 55.602 56.287 -0.213 0.000 0.909 255 K CB 0.500 32.983 32.500 -0.028 0.000 1.123 255 K HN 0.489 nan 8.250 nan 0.000 0.473 256 H N 2.163 121.237 119.070 0.007 0.000 2.652 256 H HA 0.081 4.637 4.556 -0.000 0.000 0.349 256 H C -0.616 174.692 175.328 -0.034 0.000 1.099 256 H CA 0.179 56.263 56.048 0.060 0.000 1.417 256 H CB 0.426 30.193 29.762 0.008 0.000 1.457 256 H HN 0.399 nan 8.280 nan 0.000 0.568 257 Y N 2.291 122.699 120.300 0.180 0.000 2.326 257 Y HA 0.179 4.729 4.550 0.000 0.000 0.331 257 Y C -0.414 175.789 175.900 0.504 0.000 0.962 257 Y CA -0.673 57.537 58.100 0.184 0.000 1.167 257 Y CB 0.666 39.154 38.460 0.046 0.000 1.148 257 Y HN 0.388 nan 8.280 nan 0.000 0.463 258 F N 2.010 122.178 119.950 0.363 0.000 2.399 258 F HA 0.320 4.847 4.527 -0.000 0.000 0.334 258 F C 0.820 176.810 175.800 0.316 0.000 1.097 258 F CA -1.792 56.387 58.000 0.298 0.000 1.076 258 F CB 0.909 39.997 39.000 0.147 0.000 1.162 258 F HN 0.460 nan 8.300 nan 0.000 0.495 259 E N 2.662 123.060 120.200 0.331 0.000 2.418 259 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 259 E C -0.670 175.926 176.600 -0.007 0.000 1.070 259 E CA 0.181 56.529 56.400 -0.086 0.000 0.931 259 E CB 0.906 30.555 29.700 -0.085 0.000 0.954 259 E HN 0.367 nan 8.360 nan 0.000 0.439 260 I N 2.287 122.800 120.570 -0.094 0.000 2.382 260 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 260 I C -0.235 175.892 176.117 0.017 0.000 1.007 260 I CA -0.740 60.572 61.300 0.019 0.000 1.142 260 I CB 1.290 39.316 38.000 0.042 0.000 1.289 260 I HN 0.341 nan 8.210 nan 0.000 0.453 261 D N 7.216 127.664 120.400 0.080 0.000 2.358 261 D HA 0.162 4.802 4.640 -0.000 0.000 0.258 261 D C 0.318 176.730 176.300 0.187 0.000 1.223 261 D CA 0.347 54.410 54.000 0.105 0.000 0.886 261 D CB 1.067 41.946 40.800 0.131 0.000 1.120 261 D HN 0.474 nan 8.370 nan 0.000 0.482 262 L N 2.932 124.161 121.223 0.011 0.000 2.857 262 L HA 0.030 4.370 4.340 -0.000 0.000 0.249 262 L C 2.102 178.720 176.870 -0.420 0.000 1.172 262 L CA -0.102 54.589 54.840 -0.249 0.000 0.980 262 L CB 0.107 42.028 42.059 -0.229 0.000 1.299 262 L HN 0.340 nan 8.230 nan 0.000 0.535 263 S N 0.232 115.850 115.700 -0.137 0.000 2.419 263 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 263 S C 1.768 176.324 174.600 -0.074 0.000 1.016 263 S CA 0.557 58.705 58.200 -0.086 0.000 0.974 263 S CB -0.521 62.685 63.200 0.011 0.000 0.786 263 S HN 0.700 nan 8.310 nan 0.000 0.492 264 W N 1.800 123.128 121.300 0.046 0.000 2.468 264 W HA 0.067 4.727 4.660 -0.000 0.000 0.262 264 W C 0.687 177.249 176.519 0.071 0.000 1.241 264 W CA 0.622 57.995 57.345 0.048 0.000 1.232 264 W CB -1.137 28.352 29.460 0.048 0.000 1.124 264 W HN 0.501 nan 8.180 nan 0.000 0.597 265 H N 1.927 120.531 119.070 -0.776 0.000 2.700 265 H HA 0.249 4.805 4.556 -0.000 0.000 0.269 265 H C 0.547 175.669 175.328 -0.344 0.000 1.222 265 H CA -0.526 55.120 56.048 -0.671 0.000 1.254 265 H CB -0.143 28.903 29.762 -1.193 0.000 1.413 265 H HN -0.002 nan 8.280 nan 0.000 0.507 266 K N 3.558 123.698 120.400 -0.434 0.000 3.069 266 K HA -0.219 4.101 4.320 -0.000 0.000 0.267 266 K C 0.894 177.389 176.600 -0.176 0.000 1.082 266 K CA 0.698 56.801 56.287 -0.308 0.000 0.782 266 K CB -1.593 30.672 32.500 -0.392 0.000 1.230 266 K HN 1.082 nan 8.250 nan 0.000 0.488 267 G N 0.091 108.808 108.800 -0.139 0.000 2.258 267 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 267 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 267 G C 0.082 174.929 174.900 -0.089 0.000 1.021 267 G CA 0.214 45.261 45.100 -0.089 0.000 0.798 267 G HN 0.229 nan 8.290 nan 0.000 0.507 268 L N 0.387 121.538 121.223 -0.120 0.000 2.540 268 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 268 L C 0.550 177.372 176.870 -0.080 0.000 1.212 268 L CA 0.344 55.128 54.840 -0.094 0.000 0.893 268 L CB 0.665 42.659 42.059 -0.108 0.000 1.138 268 L HN 0.290 nan 8.230 nan 0.000 0.491 269 Q N 4.072 123.840 119.800 -0.054 0.000 2.368 269 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 269 Q C -0.129 175.846 176.000 -0.042 0.000 0.980 269 Q CA 0.046 55.825 55.803 -0.040 0.000 0.887 269 Q CB 0.935 29.659 28.738 -0.025 0.000 1.221 269 Q HN 0.556 nan 8.270 nan 0.000 0.458 270 N N 0.904 119.572 118.700 -0.052 0.000 2.307 270 N HA 0.015 4.755 4.740 -0.000 0.000 0.248 270 N C -1.103 174.343 175.510 -0.107 0.000 1.322 270 N CA 0.099 53.102 53.050 -0.077 0.000 0.861 270 N CB 0.890 39.322 38.487 -0.091 0.000 1.303 270 N HN 0.502 nan 8.380 nan 0.000 0.498 271 T N -4.129 110.390 114.554 -0.059 0.000 2.930 271 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 271 T C 1.054 175.756 174.700 0.002 0.000 1.052 271 T CA -0.112 61.960 62.100 -0.045 0.000 1.017 271 T CB 1.573 70.431 68.868 -0.015 0.000 1.137 271 T HN 0.195 nan 8.240 nan 0.000 0.511 272 G N 1.645 110.469 108.800 0.040 0.000 2.651 272 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.315 272 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.315 272 G C 0.799 175.751 174.900 0.086 0.000 1.258 272 G CA 0.917 46.065 45.100 0.080 0.000 1.002 272 G HN 0.999 nan 8.290 nan 0.000 0.551 273 K N 0.929 121.369 120.400 0.067 0.000 2.362 273 K HA 0.035 4.355 4.320 -0.000 0.000 0.200 273 K C 2.038 178.672 176.600 0.057 0.000 1.046 273 K CA 1.447 57.773 56.287 0.065 0.000 0.952 273 K CB -0.231 32.295 32.500 0.043 0.000 0.753 273 K HN 0.495 nan 8.250 nan 0.000 0.466 274 N N -0.187 118.536 118.700 0.038 0.000 2.280 274 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 274 N C -0.685 174.834 175.510 0.015 0.000 1.109 274 N CA -0.223 52.841 53.050 0.024 0.000 0.855 274 N CB 0.777 39.266 38.487 0.003 0.000 0.974 274 N HN 0.059 nan 8.380 nan 0.000 0.482 275 A N 0.873 123.706 122.820 0.022 0.000 2.491 275 A HA 0.103 4.423 4.320 -0.000 0.000 0.261 275 A C 0.664 178.301 177.584 0.088 0.000 1.101 275 A CA 0.248 52.246 52.037 -0.065 0.000 0.772 275 A CB 0.280 19.198 19.000 -0.138 0.000 1.043 275 A HN 0.320 nan 8.150 nan 0.000 0.501 276 E N 1.497 121.718 120.200 0.034 0.000 2.441 276 E HA 0.136 4.486 4.350 -0.000 0.000 0.207 276 E C -0.625 176.121 176.600 0.244 0.000 0.803 276 E CA 0.151 56.656 56.400 0.175 0.000 1.240 276 E CB 0.814 30.570 29.700 0.094 0.000 1.233 276 E HN 0.484 nan 8.360 nan 0.000 0.590 277 V N 2.383 122.341 119.914 0.073 0.000 2.398 277 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 277 V C -0.861 175.265 176.094 0.053 0.000 1.026 277 V CA -0.358 62.025 62.300 0.138 0.000 0.868 277 V CB 0.667 32.528 31.823 0.063 0.000 0.982 277 V HN 0.034 nan 8.190 nan 0.000 0.443 278 F N 1.951 121.985 119.950 0.141 0.000 2.598 278 F HA 0.802 5.329 4.527 -0.000 0.000 0.327 278 F C 0.374 176.266 175.800 0.153 0.000 1.057 278 F CA -0.933 57.177 58.000 0.184 0.000 0.957 278 F CB 1.924 41.084 39.000 0.265 0.000 1.278 278 F HN 0.467 nan 8.300 nan 0.000 0.484 279 A N 2.742 125.760 122.820 0.330 0.000 2.273 279 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 279 A C -2.767 174.798 177.584 -0.032 0.000 1.358 279 A CA -1.746 50.374 52.037 0.139 0.000 0.910 279 A CB -0.123 18.947 19.000 0.116 0.000 1.159 279 A HN 0.343 nan 8.150 nan 0.000 0.526 280 P HA 0.141 nan 4.420 nan 0.000 0.268 280 P C -0.697 176.328 177.300 -0.458 0.000 1.204 280 P CA 0.165 62.853 63.100 -0.688 0.000 0.768 280 P CB 0.581 31.873 31.700 -0.680 0.000 0.842 281 Q N 1.709 121.195 119.800 -0.524 0.000 2.314 281 Q HA 0.232 4.572 4.340 -0.000 0.000 0.259 281 Q C 0.832 176.664 176.000 -0.281 0.000 0.951 281 Q CA -0.149 55.406 55.803 -0.413 0.000 0.909 281 Q CB 1.459 29.842 28.738 -0.592 0.000 1.236 281 Q HN 0.372 nan 8.270 nan 0.000 0.444 282 S N 1.920 117.505 115.700 -0.193 0.000 2.406 282 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 282 S C 0.231 174.771 174.600 -0.101 0.000 1.020 282 S CA 1.338 59.458 58.200 -0.133 0.000 0.965 282 S CB 0.105 63.249 63.200 -0.093 0.000 0.798 282 S HN 0.794 nan 8.310 nan 0.000 0.488 283 D N -0.761 119.586 120.400 -0.089 0.000 2.648 283 D HA 0.465 5.105 4.640 -0.000 0.000 0.244 283 D C -3.112 173.172 176.300 -0.027 0.000 1.244 283 D CA -1.516 52.457 54.000 -0.046 0.000 0.772 283 D CB 0.300 41.082 40.800 -0.030 0.000 1.379 283 D HN -0.113 nan 8.370 nan 0.000 0.428 284 P HA 0.301 nan 4.420 nan 0.000 0.277 284 P C -0.966 176.381 177.300 0.080 0.000 1.276 284 P CA -0.612 62.514 63.100 0.043 0.000 0.788 284 P CB 0.350 32.088 31.700 0.063 0.000 1.114 285 N N -2.000 116.731 118.700 0.051 0.000 2.242 285 N HA 0.341 5.081 4.740 -0.000 0.000 0.292 285 N C -0.224 175.303 175.510 0.029 0.000 1.125 285 N CA -0.735 52.310 53.050 -0.009 0.000 0.783 285 N CB 1.659 40.078 38.487 -0.112 0.000 1.558 285 N HN 0.472 nan 8.380 nan 0.000 0.472 286 G N 0.025 108.839 108.800 0.023 0.000 2.594 286 G HA2 0.402 4.362 3.960 -0.000 0.000 0.243 286 G HA3 0.402 4.362 3.960 -0.000 0.000 0.243 286 G C -0.815 174.059 174.900 -0.044 0.000 1.229 286 G CA -0.229 44.879 45.100 0.012 0.000 0.843 286 G HN 0.511 nan 8.290 nan 0.000 0.578 287 L N 2.083 123.289 121.223 -0.029 0.000 2.476 287 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 287 L C -1.198 175.661 176.870 -0.019 0.000 0.965 287 L CA -0.820 54.004 54.840 -0.025 0.000 0.845 287 L CB 1.749 43.798 42.059 -0.016 0.000 1.259 287 L HN 0.332 nan 8.230 nan 0.000 0.403 288 I N 4.340 124.901 120.570 -0.014 0.000 2.466 288 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 288 I C -0.365 175.767 176.117 0.025 0.000 1.026 288 I CA -0.618 60.679 61.300 -0.004 0.000 1.078 288 I CB 1.722 39.710 38.000 -0.020 0.000 1.249 288 I HN 0.619 nan 8.210 nan 0.000 0.429 289 K N 4.026 124.446 120.400 0.033 0.000 2.435 289 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 289 K C -1.350 175.292 176.600 0.069 0.000 0.954 289 K CA -0.586 55.735 56.287 0.056 0.000 0.820 289 K CB 3.030 35.553 32.500 0.038 0.000 1.292 289 K HN 0.696 nan 8.250 nan 0.000 0.436 290 C N 0.702 120.063 119.300 0.102 0.000 3.171 290 C HA 0.549 5.009 4.460 -0.000 0.000 0.336 290 C C -1.349 173.710 174.990 0.116 0.000 1.198 290 C CA -0.165 58.916 59.018 0.106 0.000 1.319 290 C CB 1.698 29.515 27.740 0.128 0.000 1.682 290 C HN 0.846 nan 8.230 nan 0.000 0.497 291 T N 3.745 118.355 114.554 0.093 0.000 2.812 291 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 291 T C -0.746 174.006 174.700 0.087 0.000 0.990 291 T CA -0.337 61.809 62.100 0.077 0.000 0.960 291 T CB 1.398 70.293 68.868 0.045 0.000 0.948 291 T HN 0.652 nan 8.240 nan 0.000 0.438 292 V N 2.731 122.691 119.914 0.077 0.000 2.495 292 V HA 0.877 4.997 4.120 -0.000 0.000 0.298 292 V C 0.627 176.736 176.094 0.026 0.000 1.031 292 V CA -0.416 61.923 62.300 0.065 0.000 0.871 292 V CB 1.741 33.564 31.823 -0.001 0.000 0.988 292 V HN 1.042 nan 8.190 nan 0.000 0.432 293 G N 3.847 112.666 108.800 0.031 0.000 3.211 293 G HA2 0.629 4.589 3.960 -0.000 0.000 0.262 293 G HA3 0.629 4.589 3.960 -0.000 0.000 0.262 293 G C -0.984 173.921 174.900 0.008 0.000 1.352 293 G CA -1.059 44.046 45.100 0.009 0.000 1.004 293 G HN 0.557 nan 8.290 nan 0.000 0.559 294 R N 0.341 120.842 120.500 0.001 0.000 2.349 294 R HA 0.464 4.804 4.340 -0.000 0.000 0.299 294 R C 0.731 177.038 176.300 0.013 0.000 1.027 294 R CA -0.294 55.807 56.100 0.001 0.000 0.958 294 R CB 1.497 31.792 30.300 -0.008 0.000 1.047 294 R HN 0.678 nan 8.270 nan 0.000 0.468 295 S N 0.000 115.711 115.700 0.019 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 63.216 63.200 0.027 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517