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 1tbh_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLDGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.708 176.600 0.180 0.000 0.988 6 K CA 0.000 56.340 56.287 0.089 0.000 0.838 6 K CB 0.000 32.617 32.500 0.195 0.000 1.064 7 P HA 0.426 nan 4.420 nan 0.000 0.282 7 P C -0.643 176.667 177.300 0.018 0.000 1.249 7 P CA -0.623 62.520 63.100 0.073 0.000 0.806 7 P CB 0.572 32.293 31.700 0.035 0.000 0.984 8 I N 2.001 122.525 120.570 -0.077 0.000 2.433 8 I HA 0.402 4.538 4.170 -0.056 0.000 0.292 8 I C 0.225 176.264 176.117 -0.130 0.000 1.001 8 I CA -0.599 60.563 61.300 -0.231 0.000 1.119 8 I CB 1.525 39.198 38.000 -0.545 0.000 1.289 8 I HN 0.436 nan 8.210 nan 0.000 0.438 9 E N 5.649 125.793 120.200 -0.093 0.000 2.241 9 E HA 0.519 4.836 4.350 -0.056 0.000 0.263 9 E C -1.405 175.178 176.600 -0.028 0.000 0.882 9 E CA -0.606 55.773 56.400 -0.034 0.000 0.769 9 E CB 1.598 31.305 29.700 0.013 0.000 1.185 9 E HN 0.351 nan 8.360 nan 0.000 0.415 10 I N 4.604 125.167 120.570 -0.013 0.000 2.532 10 I HA 0.315 4.451 4.170 -0.056 0.000 0.292 10 I C -0.139 175.988 176.117 0.017 0.000 1.014 10 I CA -0.145 61.154 61.300 -0.003 0.000 1.340 10 I CB 1.102 39.101 38.000 -0.002 0.000 1.422 10 I HN 0.554 nan 8.210 nan 0.000 0.528 11 I N 4.179 124.745 120.570 -0.006 0.000 2.529 11 I HA 0.336 4.472 4.170 -0.056 0.000 0.284 11 I C 0.165 176.279 176.117 -0.004 0.000 1.088 11 I CA -0.561 60.714 61.300 -0.042 0.000 1.062 11 I CB 1.693 39.615 38.000 -0.132 0.000 1.218 11 I HN 0.658 nan 8.210 nan 0.000 0.442 12 G N 4.429 113.233 108.800 0.008 0.000 2.364 12 G HA2 0.529 4.455 3.960 -0.056 0.000 0.267 12 G HA3 0.529 4.455 3.960 -0.056 0.000 0.267 12 G C -0.034 174.898 174.900 0.054 0.000 1.233 12 G CA -0.232 44.887 45.100 0.031 0.000 0.885 12 G HN 0.743 nan 8.290 nan 0.000 0.490 13 A N 5.103 128.012 122.820 0.147 0.000 3.064 13 A HA 0.607 4.893 4.320 -0.056 0.000 0.339 13 A C -2.118 175.706 177.584 0.400 0.000 1.078 13 A CA -1.314 50.928 52.037 0.341 0.000 0.869 13 A CB 1.073 20.271 19.000 0.330 0.000 1.067 13 A HN 0.483 nan 8.150 nan 0.000 0.480 14 P HA 0.187 nan 4.420 nan 0.000 0.237 14 P C -0.967 176.606 177.300 0.454 0.000 1.788 14 P CA 0.252 63.528 63.100 0.294 0.000 1.061 14 P CB -0.499 31.301 31.700 0.166 0.000 1.967 15 F N 2.224 122.319 119.950 0.242 0.000 2.520 15 F HA 0.433 4.921 4.527 -0.066 0.000 0.322 15 F C 0.554 176.386 175.800 0.052 0.000 1.103 15 F CA -0.594 57.476 58.000 0.116 0.000 0.926 15 F CB 2.177 41.085 39.000 -0.153 0.000 1.154 15 F HN 0.066 nan 8.300 nan 0.000 0.453 16 S N 2.765 118.071 115.700 -0.657 0.000 3.025 16 S HA 0.252 4.688 4.470 -0.056 0.000 0.251 16 S C 0.206 174.495 174.600 -0.520 0.000 0.954 16 S CA -0.534 57.416 58.200 -0.416 0.000 1.092 16 S CB 0.008 63.097 63.200 -0.185 0.000 1.079 16 S HN 0.557 nan 8.310 nan 0.000 0.543 17 K N 1.336 121.165 120.400 -0.951 0.000 2.417 17 K HA 0.413 4.699 4.320 -0.056 0.000 0.196 17 K C 1.568 178.089 176.600 -0.131 0.000 1.023 17 K CA 0.504 56.506 56.287 -0.475 0.000 1.122 17 K CB -0.172 32.059 32.500 -0.448 0.000 0.850 17 K HN 0.539 nan 8.250 nan 0.000 0.521 18 G N 0.206 108.964 108.800 -0.070 0.000 3.042 18 G HA2 -0.040 3.886 3.960 -0.056 0.000 0.212 18 G HA3 -0.040 3.886 3.960 -0.056 0.000 0.212 18 G C -0.000 174.913 174.900 0.022 0.000 1.166 18 G CA -0.049 45.085 45.100 0.056 0.000 0.767 18 G HN 0.371 nan 8.290 nan 0.000 0.546 19 Q N -1.383 118.404 119.800 -0.022 0.000 2.501 19 Q HA 0.457 4.763 4.340 -0.056 0.000 0.288 19 Q C -2.642 173.341 176.000 -0.028 0.000 1.051 19 Q CA -1.797 53.998 55.803 -0.014 0.000 0.788 19 Q CB 1.898 30.634 28.738 -0.004 0.000 1.469 19 Q HN -0.174 nan 8.270 nan 0.000 0.416 20 P HA -0.083 nan 4.420 nan 0.000 0.215 20 P C -0.416 176.873 177.300 -0.019 0.000 1.157 20 P CA 1.106 64.197 63.100 -0.015 0.000 0.863 20 P CB 0.160 31.855 31.700 -0.008 0.000 0.787 21 R N 0.958 121.449 120.500 -0.015 0.000 2.498 21 R HA 0.223 4.529 4.340 -0.056 0.000 0.334 21 R C 0.831 177.118 176.300 -0.021 0.000 1.106 21 R CA -0.156 55.937 56.100 -0.012 0.000 0.995 21 R CB -0.639 29.659 30.300 -0.002 0.000 0.989 21 R HN 0.126 nan 8.270 nan 0.000 0.455 22 G N 0.527 109.314 108.800 -0.023 0.000 2.442 22 G HA2 0.393 4.319 3.960 -0.056 0.000 0.249 22 G HA3 0.393 4.319 3.960 -0.056 0.000 0.249 22 G C 0.813 175.705 174.900 -0.013 0.000 1.263 22 G CA 0.355 45.439 45.100 -0.028 0.000 0.846 22 G HN 0.666 nan 8.290 nan 0.000 0.555 23 G N -0.353 108.440 108.800 -0.011 0.000 3.505 23 G HA2 -0.134 3.792 3.960 -0.056 0.000 0.210 23 G HA3 -0.134 3.792 3.960 -0.056 0.000 0.210 23 G C 1.253 176.160 174.900 0.011 0.000 1.047 23 G CA 0.775 45.877 45.100 0.003 0.000 0.884 23 G HN 1.587 nan 8.290 nan 0.000 0.434 24 V N 1.486 121.406 119.914 0.011 0.000 3.383 24 V HA 0.120 4.206 4.120 -0.056 0.000 0.272 24 V C 2.084 178.204 176.094 0.044 0.000 1.181 24 V CA 2.104 64.421 62.300 0.027 0.000 1.171 24 V CB -0.388 31.454 31.823 0.031 0.000 0.800 24 V HN 0.625 nan 8.190 nan 0.000 0.515 25 E N 1.404 121.626 120.200 0.037 0.000 2.478 25 E HA -0.083 4.233 4.350 -0.056 0.000 0.194 25 E C 1.298 177.935 176.600 0.061 0.000 1.045 25 E CA 0.463 56.903 56.400 0.067 0.000 0.868 25 E CB -0.130 29.605 29.700 0.057 0.000 0.885 25 E HN 0.663 nan 8.360 nan 0.000 0.505 26 K N 0.753 121.179 120.400 0.043 0.000 2.397 26 K HA 0.219 4.506 4.320 -0.056 0.000 0.202 26 K C 1.495 178.115 176.600 0.034 0.000 1.022 26 K CA 0.293 56.601 56.287 0.035 0.000 1.141 26 K CB 0.837 33.352 32.500 0.025 0.000 0.857 26 K HN 0.181 nan 8.250 nan 0.000 0.514 27 G N 2.634 111.459 108.800 0.041 0.000 2.424 27 G HA2 -0.133 3.793 3.960 -0.056 0.000 0.214 27 G HA3 -0.133 3.793 3.960 -0.056 0.000 0.214 27 G C -1.057 173.863 174.900 0.032 0.000 1.202 27 G CA 0.393 45.514 45.100 0.035 0.000 0.793 27 G HN 0.132 nan 8.290 nan 0.000 0.534 28 P HA -0.067 nan 4.420 nan 0.000 0.218 28 P C 1.975 179.290 177.300 0.025 0.000 1.146 28 P CA 1.880 65.001 63.100 0.035 0.000 0.813 28 P CB -0.049 31.680 31.700 0.048 0.000 0.778 29 A N -0.354 122.481 122.820 0.026 0.000 1.929 29 A HA 0.046 4.332 4.320 -0.056 0.000 0.216 29 A C 2.268 179.862 177.584 0.015 0.000 1.176 29 A CA 1.658 53.706 52.037 0.019 0.000 0.628 29 A CB -1.385 17.627 19.000 0.020 0.000 0.816 29 A HN 0.193 nan 8.150 nan 0.000 0.444 30 A N -0.269 122.561 122.820 0.016 0.000 1.929 30 A HA 0.104 4.390 4.320 -0.056 0.000 0.216 30 A C 2.129 179.719 177.584 0.010 0.000 1.176 30 A CA 1.175 53.220 52.037 0.013 0.000 0.628 30 A CB -0.485 18.523 19.000 0.014 0.000 0.816 30 A HN 0.438 nan 8.150 nan 0.000 0.444 31 L N -1.085 120.144 121.223 0.010 0.000 2.027 31 L HA -0.145 4.161 4.340 -0.056 0.000 0.206 31 L C 2.847 179.720 176.870 0.005 0.000 1.074 31 L CA 1.271 56.114 54.840 0.005 0.000 0.745 31 L CB -0.519 41.542 42.059 0.002 0.000 0.898 31 L HN 0.336 nan 8.230 nan 0.000 0.433 32 R N 0.225 120.730 120.500 0.008 0.000 2.120 32 R HA -0.181 4.125 4.340 -0.056 0.000 0.234 32 R C 2.175 178.478 176.300 0.005 0.000 1.123 32 R CA 1.007 57.111 56.100 0.006 0.000 0.975 32 R CB -0.170 30.134 30.300 0.008 0.000 0.866 32 R HN 0.064 nan 8.270 nan 0.000 0.446 33 K N 0.609 121.013 120.400 0.007 0.000 2.439 33 K HA 0.004 4.290 4.320 -0.056 0.000 0.197 33 K C 1.031 177.634 176.600 0.006 0.000 1.041 33 K CA 0.951 57.242 56.287 0.006 0.000 0.970 33 K CB 0.199 32.703 32.500 0.007 0.000 0.773 33 K HN 0.125 nan 8.250 nan 0.000 0.479 34 A N -0.733 122.090 122.820 0.006 0.000 2.423 34 A HA 0.448 4.734 4.320 -0.056 0.000 0.246 34 A C 1.096 178.684 177.584 0.006 0.000 1.278 34 A CA 0.231 52.272 52.037 0.006 0.000 0.903 34 A CB -0.398 18.607 19.000 0.007 0.000 0.997 34 A HN 0.371 nan 8.150 nan 0.000 0.510 35 G N -0.924 107.878 108.800 0.005 0.000 2.141 35 G HA2 -0.266 3.660 3.960 -0.056 0.000 0.242 35 G HA3 -0.266 3.660 3.960 -0.056 0.000 0.242 35 G C 0.845 175.747 174.900 0.003 0.000 0.982 35 G CA 0.555 45.658 45.100 0.004 0.000 0.662 35 G HN 0.958 nan 8.290 nan 0.000 0.527 36 L N 0.552 121.777 121.223 0.003 0.000 2.081 36 L HA -0.010 4.296 4.340 -0.056 0.000 0.212 36 L C 2.669 179.539 176.870 0.000 0.000 1.080 36 L CA 2.967 57.809 54.840 0.002 0.000 0.754 36 L CB -0.390 41.670 42.059 0.001 0.000 0.893 36 L HN 0.315 nan 8.230 nan 0.000 0.433 37 V N -1.105 118.807 119.914 -0.003 0.000 2.649 37 V HA -0.093 3.993 4.120 -0.056 0.000 0.248 37 V C 2.361 178.449 176.094 -0.009 0.000 1.054 37 V CA 1.245 63.539 62.300 -0.009 0.000 1.073 37 V CB -0.385 31.433 31.823 -0.008 0.000 0.699 37 V HN 0.375 nan 8.190 nan 0.000 0.463 38 E N 0.364 120.562 120.200 -0.004 0.000 2.112 38 E HA -0.077 4.239 4.350 -0.056 0.000 0.190 38 E C 2.167 178.768 176.600 0.002 0.000 0.979 38 E CA 0.715 57.114 56.400 -0.002 0.000 0.814 38 E CB -0.192 29.509 29.700 0.001 0.000 0.762 38 E HN 0.502 nan 8.360 nan 0.000 0.460 39 K N 0.270 120.672 120.400 0.004 0.000 2.097 39 K HA -0.032 4.254 4.320 -0.056 0.000 0.206 39 K C 1.996 178.602 176.600 0.010 0.000 1.049 39 K CA 0.751 57.043 56.287 0.009 0.000 0.933 39 K CB -0.111 32.395 32.500 0.010 0.000 0.717 39 K HN 0.098 nan 8.250 nan 0.000 0.442 40 L N 1.129 122.353 121.223 0.002 0.000 2.131 40 L HA -0.185 4.121 4.340 -0.056 0.000 0.210 40 L C 1.922 178.785 176.870 -0.011 0.000 1.092 40 L CA 1.281 56.114 54.840 -0.012 0.000 0.759 40 L CB -0.149 41.877 42.059 -0.055 0.000 0.903 40 L HN 0.161 nan 8.230 nan 0.000 0.435 41 K N -0.233 120.163 120.400 -0.007 0.000 2.439 41 K HA -0.131 4.155 4.320 -0.056 0.000 0.197 41 K C 1.487 178.095 176.600 0.012 0.000 1.041 41 K CA 0.705 56.991 56.287 -0.001 0.000 0.970 41 K CB 0.054 32.552 32.500 -0.005 0.000 0.773 41 K HN 0.400 nan 8.250 nan 0.000 0.479 42 E N 0.670 120.880 120.200 0.017 0.000 2.481 42 E HA -0.049 4.267 4.350 -0.056 0.000 0.195 42 E C 0.724 177.343 176.600 0.032 0.000 1.047 42 E CA 0.460 56.874 56.400 0.023 0.000 0.867 42 E CB 0.253 29.965 29.700 0.021 0.000 0.858 42 E HN 0.353 nan 8.360 nan 0.000 0.513 43 T N -0.860 113.724 114.554 0.049 0.000 2.865 43 T HA 0.054 4.370 4.350 -0.056 0.000 0.302 43 T C 1.027 175.764 174.700 0.061 0.000 1.078 43 T CA -0.622 61.525 62.100 0.079 0.000 0.942 43 T CB 0.695 69.666 68.868 0.171 0.000 1.387 43 T HN 0.126 nan 8.240 nan 0.000 0.557 44 E N -0.812 119.415 120.200 0.045 0.000 2.403 44 E HA 0.119 4.435 4.350 -0.056 0.000 0.188 44 E C -0.921 175.562 176.600 -0.195 0.000 1.056 44 E CA -0.521 55.829 56.400 -0.082 0.000 0.892 44 E CB -0.222 29.396 29.700 -0.136 0.000 1.049 44 E HN 0.629 nan 8.360 nan 0.000 0.465 45 Y N 0.521 120.792 120.300 -0.049 0.000 2.534 45 Y HA 0.354 4.871 4.550 -0.055 0.000 0.329 45 Y C 0.439 176.283 175.900 -0.092 0.000 1.154 45 Y CA -1.231 56.816 58.100 -0.088 0.000 1.192 45 Y CB 1.151 39.496 38.460 -0.192 0.000 1.275 45 Y HN -0.054 nan 8.280 nan 0.000 0.491 46 N N 0.807 119.558 118.700 0.085 0.000 2.425 46 N HA 0.367 5.074 4.740 -0.056 0.000 0.268 46 N C -1.461 174.042 175.510 -0.013 0.000 0.991 46 N CA -0.243 52.818 53.050 0.019 0.000 0.931 46 N CB 1.964 40.456 38.487 0.008 0.000 1.130 46 N HN 0.223 nan 8.380 nan 0.000 0.493 47 V N 2.623 122.516 119.914 -0.034 0.000 2.483 47 V HA 0.454 4.540 4.120 -0.056 0.000 0.295 47 V C 0.368 176.439 176.094 -0.040 0.000 1.035 47 V CA -0.687 61.575 62.300 -0.064 0.000 0.896 47 V CB 1.872 33.650 31.823 -0.076 0.000 0.986 47 V HN 0.526 nan 8.190 nan 0.000 0.447 48 R N 2.551 123.028 120.500 -0.037 0.000 2.532 48 R HA 0.326 4.632 4.340 -0.056 0.000 0.297 48 R C -1.355 174.944 176.300 -0.003 0.000 0.984 48 R CA -0.613 55.476 56.100 -0.019 0.000 0.884 48 R CB 1.553 31.846 30.300 -0.012 0.000 1.182 48 R HN 0.716 nan 8.270 nan 0.000 0.442 49 D N 3.013 123.412 120.400 -0.002 0.000 2.441 49 D HA 0.027 4.633 4.640 -0.056 0.000 0.221 49 D C 0.892 177.215 176.300 0.039 0.000 1.156 49 D CA 0.048 54.059 54.000 0.018 0.000 0.896 49 D CB 0.634 41.436 40.800 0.003 0.000 1.028 49 D HN 0.616 nan 8.370 nan 0.000 0.509 50 H N 3.484 122.535 119.070 -0.032 0.000 2.422 50 H HA -0.076 4.447 4.556 -0.055 0.000 0.298 50 H C 0.916 176.221 175.328 -0.039 0.000 1.098 50 H CA 1.710 57.738 56.048 -0.034 0.000 1.315 50 H CB 0.458 30.200 29.762 -0.032 0.000 1.382 50 H HN 0.695 nan 8.280 nan 0.000 0.523 51 G N 0.610 109.487 108.800 0.128 0.000 2.661 51 G HA2 -0.196 3.730 3.960 -0.056 0.000 0.685 51 G HA3 -0.196 3.730 3.960 -0.056 0.000 0.685 51 G C -1.328 173.609 174.900 0.061 0.000 1.298 51 G CA -0.149 44.989 45.100 0.063 0.000 0.855 51 G HN 0.356 nan 8.290 nan 0.000 0.560 52 D N -0.146 120.259 120.400 0.008 0.000 2.372 52 D HA 0.514 5.120 4.640 -0.056 0.000 0.243 52 D C 1.085 177.322 176.300 -0.105 0.000 1.121 52 D CA 0.055 54.033 54.000 -0.036 0.000 0.898 52 D CB 0.867 41.648 40.800 -0.032 0.000 1.202 52 D HN 0.514 nan 8.370 nan 0.000 0.428 53 L N 0.777 121.853 121.223 -0.244 0.000 2.399 53 L HA 0.532 4.838 4.340 -0.056 0.000 0.266 53 L C 0.333 176.839 176.870 -0.606 0.000 1.114 53 L CA -0.917 53.652 54.840 -0.453 0.000 0.804 53 L CB 1.068 42.704 42.059 -0.705 0.000 1.146 53 L HN 0.344 nan 8.230 nan 0.000 0.451 54 A N 2.671 125.202 122.820 -0.482 0.000 2.316 54 A HA 0.588 4.874 4.320 -0.056 0.000 0.324 54 A C -0.888 176.522 177.584 -0.290 0.000 1.375 54 A CA -0.430 51.420 52.037 -0.313 0.000 0.882 54 A CB -0.222 18.695 19.000 -0.137 0.000 1.152 54 A HN 0.418 nan 8.150 nan 0.000 0.512 55 F N 2.531 122.506 119.950 0.042 0.000 2.445 55 F HA 0.331 4.830 4.527 -0.048 0.000 0.359 55 F C 0.934 176.765 175.800 0.053 0.000 1.101 55 F CA -0.633 57.384 58.000 0.028 0.000 1.177 55 F CB 1.088 40.130 39.000 0.071 0.000 1.110 55 F HN 0.433 nan 8.300 nan 0.000 0.522 56 V N 1.265 121.287 119.914 0.180 0.000 2.439 56 V HA 0.171 4.257 4.120 -0.056 0.000 0.271 56 V C 0.317 176.492 176.094 0.135 0.000 1.040 56 V CA -0.799 61.571 62.300 0.116 0.000 1.002 56 V CB 0.660 32.520 31.823 0.061 0.000 1.000 56 V HN 0.657 nan 8.190 nan 0.000 0.477 57 D N 3.806 124.284 120.400 0.131 0.000 2.424 57 D HA 0.147 4.754 4.640 -0.056 0.000 0.244 57 D C -0.298 176.056 176.300 0.089 0.000 1.134 57 D CA 0.149 54.225 54.000 0.127 0.000 0.881 57 D CB 1.815 42.678 40.800 0.105 0.000 1.191 57 D HN 0.549 nan 8.370 nan 0.000 0.445 58 V N 6.899 126.867 119.914 0.090 0.000 2.406 58 V HA 0.225 4.312 4.120 -0.056 0.000 0.272 58 V C -1.657 174.474 176.094 0.061 0.000 1.043 58 V CA -1.194 61.145 62.300 0.066 0.000 0.915 58 V CB 1.313 33.173 31.823 0.062 0.000 0.988 58 V HN 0.519 nan 8.190 nan 0.000 0.466 59 P HA 0.191 nan 4.420 nan 0.000 0.278 59 P C 0.031 177.358 177.300 0.045 0.000 1.238 59 P CA -0.224 62.903 63.100 0.045 0.000 0.794 59 P CB 0.487 32.210 31.700 0.038 0.000 0.955 60 N N 0.590 119.317 118.700 0.044 0.000 2.740 60 N HA -0.211 4.495 4.740 -0.056 0.000 0.248 60 N C -0.466 175.077 175.510 0.055 0.000 1.062 60 N CA 0.729 53.806 53.050 0.045 0.000 0.704 60 N CB -1.771 36.741 38.487 0.041 0.000 0.968 60 N HN 0.463 nan 8.380 nan 0.000 0.547 61 D N 0.035 120.471 120.400 0.061 0.000 2.608 61 D HA 0.164 4.771 4.640 -0.056 0.000 0.224 61 D C -0.391 175.959 176.300 0.084 0.000 1.123 61 D CA 0.048 54.093 54.000 0.075 0.000 1.030 61 D CB -0.308 40.541 40.800 0.080 0.000 1.093 61 D HN 0.296 nan 8.370 nan 0.000 0.497 62 S N 2.548 118.299 115.700 0.085 0.000 2.560 62 S HA 0.100 4.536 4.470 -0.056 0.000 0.276 62 S C -2.150 172.523 174.600 0.122 0.000 1.350 62 S CA -0.703 57.551 58.200 0.091 0.000 1.024 62 S CB 0.422 63.677 63.200 0.091 0.000 0.864 62 S HN 0.432 nan 8.310 nan 0.000 0.536 63 P HA 0.284 nan 4.420 nan 0.000 0.279 63 P C -0.903 176.515 177.300 0.197 0.000 1.239 63 P CA -0.464 62.719 63.100 0.138 0.000 0.789 63 P CB 0.320 32.070 31.700 0.083 0.000 0.933 64 F N 4.077 124.068 119.950 0.070 0.000 2.350 64 F HA 0.200 4.685 4.527 -0.070 0.000 0.365 64 F C 1.380 177.214 175.800 0.056 0.000 1.122 64 F CA 0.338 58.382 58.000 0.073 0.000 1.139 64 F CB -0.158 38.904 39.000 0.102 0.000 1.220 64 F HN 0.536 nan 8.300 nan 0.000 0.499 65 Q N 3.071 122.649 119.800 -0.370 0.000 2.242 65 Q HA -0.382 3.925 4.340 -0.056 0.000 0.398 65 Q C 1.107 177.034 176.000 -0.122 0.000 0.872 65 Q CA 2.562 58.175 55.803 -0.317 0.000 0.979 65 Q CB -1.404 27.049 28.738 -0.474 0.000 2.023 65 Q HN 0.799 nan 8.270 nan 0.000 0.895 66 I N 0.163 120.684 120.570 -0.082 0.000 4.139 66 I HA 0.104 4.240 4.170 -0.056 0.000 0.320 66 I C 0.139 176.273 176.117 0.028 0.000 1.290 66 I CA 0.128 61.414 61.300 -0.023 0.000 1.253 66 I CB 1.077 39.057 38.000 -0.032 0.000 1.122 66 I HN 0.093 nan 8.210 nan 0.000 0.421 67 V N 3.699 123.658 119.914 0.075 0.000 2.585 67 V HA -0.000 4.086 4.120 -0.056 0.000 0.296 67 V C 0.258 176.434 176.094 0.136 0.000 1.035 67 V CA 0.220 62.594 62.300 0.124 0.000 1.084 67 V CB 0.419 32.368 31.823 0.209 0.000 0.953 67 V HN 0.179 nan 8.190 nan 0.000 0.483 68 K N 3.981 124.444 120.400 0.105 0.000 2.098 68 K HA 0.311 4.597 4.320 -0.056 0.000 0.261 68 K C 0.408 177.080 176.600 0.120 0.000 0.987 68 K CA -0.679 55.666 56.287 0.096 0.000 0.916 68 K CB 0.391 32.927 32.500 0.059 0.000 1.039 68 K HN 0.742 nan 8.250 nan 0.000 0.455 69 N N 1.375 120.142 118.700 0.112 0.000 2.700 69 N HA -0.156 4.550 4.740 -0.056 0.000 0.265 69 N C -2.058 173.556 175.510 0.173 0.000 0.975 69 N CA 0.272 53.397 53.050 0.125 0.000 0.800 69 N CB -1.002 37.544 38.487 0.099 0.000 0.908 69 N HN 0.501 nan 8.380 nan 0.000 0.551 70 P HA -0.152 nan 4.420 nan 0.000 0.215 70 P C 1.337 178.759 177.300 0.204 0.000 1.157 70 P CA 1.270 64.525 63.100 0.258 0.000 0.859 70 P CB 0.192 32.042 31.700 0.250 0.000 0.786 71 R N -0.221 120.351 120.500 0.119 0.000 2.092 71 R HA 0.006 4.312 4.340 -0.056 0.000 0.231 71 R C 2.630 178.946 176.300 0.026 0.000 1.119 71 R CA 1.326 57.452 56.100 0.043 0.000 0.970 71 R CB -0.933 29.395 30.300 0.048 0.000 0.864 71 R HN 0.161 nan 8.270 nan 0.000 0.440 72 S N 0.438 116.197 115.700 0.097 0.000 2.383 72 S HA -0.072 4.365 4.470 -0.056 0.000 0.227 72 S C 2.048 176.738 174.600 0.151 0.000 1.026 72 S CA 1.059 59.348 58.200 0.148 0.000 0.981 72 S CB 0.020 63.355 63.200 0.225 0.000 0.818 72 S HN 0.081 nan 8.310 nan 0.000 0.472 73 V N 1.178 121.209 119.914 0.196 0.000 2.488 73 V HA -0.024 4.062 4.120 -0.056 0.000 0.246 73 V C 2.516 178.503 176.094 -0.180 0.000 1.046 73 V CA 1.676 64.064 62.300 0.148 0.000 1.053 73 V CB -1.242 30.784 31.823 0.338 0.000 0.679 73 V HN 0.555 nan 8.190 nan 0.000 0.458 74 G N 0.271 108.854 108.800 -0.363 0.000 2.394 74 G HA2 -0.275 3.651 3.960 -0.056 0.000 0.214 74 G HA3 -0.275 3.651 3.960 -0.056 0.000 0.214 74 G C 1.582 176.315 174.900 -0.279 0.000 1.176 74 G CA 1.070 45.659 45.100 -0.852 0.000 0.786 74 G HN 0.479 nan 8.290 nan 0.000 0.533 75 K N 1.257 121.527 120.400 -0.217 0.000 2.155 75 K HA 0.235 4.521 4.320 -0.056 0.000 0.203 75 K C 2.502 178.932 176.600 -0.282 0.000 1.052 75 K CA 1.487 57.655 56.287 -0.198 0.000 0.948 75 K CB -0.583 31.852 32.500 -0.108 0.000 0.728 75 K HN 0.153 nan 8.250 nan 0.000 0.448 76 A N 0.766 123.334 122.820 -0.420 0.000 1.969 76 A HA -0.098 4.188 4.320 -0.056 0.000 0.218 76 A C 1.943 179.116 177.584 -0.685 0.000 1.169 76 A CA 1.498 53.085 52.037 -0.751 0.000 0.635 76 A CB -0.530 17.424 19.000 -1.743 0.000 0.810 76 A HN 0.378 nan 8.150 nan 0.000 0.445 77 N N -0.344 118.066 118.700 -0.483 0.000 2.173 77 N HA -0.133 4.573 4.740 -0.056 0.000 0.184 77 N C 1.746 177.045 175.510 -0.353 0.000 1.025 77 N CA 1.381 54.300 53.050 -0.218 0.000 0.852 77 N CB -0.332 38.235 38.487 0.134 0.000 0.998 77 N HN 0.746 nan 8.380 nan 0.000 0.427 78 E N 0.954 120.712 120.200 -0.737 0.000 2.273 78 E HA -0.233 4.083 4.350 -0.056 0.000 0.198 78 E C 1.786 177.911 176.600 -0.791 0.000 1.002 78 E CA 1.057 56.467 56.400 -1.651 0.000 0.828 78 E CB 0.081 28.716 29.700 -1.774 0.000 0.747 78 E HN 0.382 nan 8.360 nan 0.000 0.491 79 Q N -0.215 119.328 119.800 -0.429 0.000 2.096 79 Q HA -0.115 4.191 4.340 -0.056 0.000 0.197 79 Q C 2.202 178.132 176.000 -0.117 0.000 0.964 79 Q CA 0.795 56.480 55.803 -0.196 0.000 0.838 79 Q CB -0.006 28.726 28.738 -0.011 0.000 0.906 79 Q HN 0.342 nan 8.270 nan 0.000 0.444 80 L N 0.622 121.801 121.223 -0.073 0.000 2.141 80 L HA -0.009 4.297 4.340 -0.056 0.000 0.209 80 L C 2.072 178.904 176.870 -0.063 0.000 1.094 80 L CA 2.052 56.882 54.840 -0.017 0.000 0.763 80 L CB -1.012 41.068 42.059 0.035 0.000 0.908 80 L HN 0.231 nan 8.230 nan 0.000 0.437 81 A N -0.193 122.544 122.820 -0.139 0.000 1.883 81 A HA -0.159 4.127 4.320 -0.056 0.000 0.217 81 A C 2.473 179.997 177.584 -0.100 0.000 1.186 81 A CA 2.086 54.055 52.037 -0.113 0.000 0.624 81 A CB -1.217 17.612 19.000 -0.285 0.000 0.822 81 A HN 0.566 nan 8.150 nan 0.000 0.444 82 A N -0.803 121.922 122.820 -0.159 0.000 1.933 82 A HA 0.046 4.332 4.320 -0.056 0.000 0.218 82 A C 2.211 179.757 177.584 -0.062 0.000 1.175 82 A CA 1.786 53.760 52.037 -0.105 0.000 0.628 82 A CB -0.757 18.168 19.000 -0.125 0.000 0.814 82 A HN 0.405 nan 8.150 nan 0.000 0.444 83 V N -0.756 119.111 119.914 -0.078 0.000 2.379 83 V HA -0.169 3.917 4.120 -0.056 0.000 0.245 83 V C 2.532 178.579 176.094 -0.078 0.000 1.044 83 V CA 1.701 63.945 62.300 -0.094 0.000 1.036 83 V CB -0.686 31.012 31.823 -0.208 0.000 0.664 83 V HN 0.344 nan 8.190 nan 0.000 0.453 84 V N 0.496 120.379 119.914 -0.052 0.000 2.261 84 V HA -0.265 3.821 4.120 -0.056 0.000 0.246 84 V C 2.781 178.882 176.094 0.012 0.000 1.047 84 V CA 2.123 64.413 62.300 -0.016 0.000 1.015 84 V CB -1.132 30.712 31.823 0.036 0.000 0.642 84 V HN 0.546 nan 8.190 nan 0.000 0.446 85 A N -0.268 122.569 122.820 0.028 0.000 1.892 85 A HA -0.315 3.971 4.320 -0.056 0.000 0.218 85 A C 2.172 179.770 177.584 0.024 0.000 1.188 85 A CA 2.372 54.433 52.037 0.040 0.000 0.631 85 A CB -0.601 18.419 19.000 0.032 0.000 0.822 85 A HN 0.567 nan 8.150 nan 0.000 0.447 86 E N -0.258 119.950 120.200 0.014 0.000 2.031 86 E HA -0.158 4.158 4.350 -0.056 0.000 0.193 86 E C 2.289 178.906 176.600 0.029 0.000 0.994 86 E CA 2.377 58.789 56.400 0.020 0.000 0.800 86 E CB -0.544 29.171 29.700 0.026 0.000 0.752 86 E HN 0.726 nan 8.360 nan 0.000 0.447 87 T N -1.473 113.098 114.554 0.029 0.000 2.821 87 T HA -0.150 4.166 4.350 -0.056 0.000 0.267 87 T C 1.807 176.527 174.700 0.033 0.000 1.046 87 T CA 1.044 63.165 62.100 0.035 0.000 1.139 87 T CB -0.236 68.647 68.868 0.025 0.000 0.871 87 T HN 0.032 nan 8.240 nan 0.000 0.454 88 Q N 1.179 120.999 119.800 0.033 0.000 2.084 88 Q HA -0.040 4.266 4.340 -0.056 0.000 0.202 88 Q C 2.354 178.392 176.000 0.063 0.000 0.978 88 Q CA 1.510 57.353 55.803 0.067 0.000 0.844 88 Q CB -0.408 28.389 28.738 0.099 0.000 0.898 88 Q HN 0.658 nan 8.270 nan 0.000 0.426 89 K N 0.876 121.294 120.400 0.030 0.000 2.034 89 K HA -0.155 4.131 4.320 -0.056 0.000 0.214 89 K C 0.980 177.595 176.600 0.026 0.000 1.051 89 K CA 1.476 57.770 56.287 0.012 0.000 0.931 89 K CB -0.005 32.501 32.500 0.009 0.000 0.715 89 K HN 0.124 nan 8.250 nan 0.000 0.446 90 N N 0.594 119.313 118.700 0.032 0.000 2.530 90 N HA 0.026 4.732 4.740 -0.056 0.000 0.216 90 N C -0.173 175.365 175.510 0.047 0.000 1.315 90 N CA 1.014 54.084 53.050 0.033 0.000 0.858 90 N CB 0.033 38.536 38.487 0.028 0.000 1.138 90 N HN 0.452 nan 8.380 nan 0.000 0.473 91 G N 1.303 110.143 108.800 0.068 0.000 2.386 91 G HA2 -0.279 3.647 3.960 -0.056 0.000 0.295 91 G HA3 -0.279 3.647 3.960 -0.056 0.000 0.295 91 G C 0.209 175.159 174.900 0.083 0.000 0.979 91 G CA 1.042 46.199 45.100 0.096 0.000 1.193 91 G HN 0.528 nan 8.290 nan 0.000 0.508 92 T N -2.238 112.361 114.554 0.075 0.000 2.906 92 T HA 0.730 5.046 4.350 -0.056 0.000 0.295 92 T C 0.093 174.816 174.700 0.037 0.000 1.075 92 T CA -1.153 60.977 62.100 0.051 0.000 1.005 92 T CB 2.061 70.946 68.868 0.029 0.000 1.136 92 T HN 0.513 nan 8.240 nan 0.000 0.498 93 I N 3.229 123.808 120.570 0.014 0.000 2.342 93 I HA 0.309 4.445 4.170 -0.056 0.000 0.291 93 I C 0.724 176.818 176.117 -0.040 0.000 1.010 93 I CA -0.591 60.706 61.300 -0.004 0.000 1.308 93 I CB 1.413 39.425 38.000 0.020 0.000 1.400 93 I HN 0.832 nan 8.210 nan 0.000 0.488 94 S N 5.873 121.535 115.700 -0.064 0.000 2.525 94 S HA 0.603 5.039 4.470 -0.056 0.000 0.278 94 S C -0.412 174.172 174.600 -0.026 0.000 1.234 94 S CA -0.757 57.410 58.200 -0.055 0.000 1.058 94 S CB 1.753 64.911 63.200 -0.070 0.000 0.983 94 S HN 0.334 nan 8.310 nan 0.000 0.495 95 V N 3.547 123.457 119.914 -0.006 0.000 2.340 95 V HA 0.257 4.344 4.120 -0.056 0.000 0.277 95 V C -0.476 175.626 176.094 0.014 0.000 1.017 95 V CA -0.743 61.572 62.300 0.025 0.000 0.820 95 V CB 1.255 33.118 31.823 0.068 0.000 1.028 95 V HN 0.846 nan 8.190 nan 0.000 0.436 96 V N 6.508 126.434 119.914 0.020 0.000 2.408 96 V HA 0.331 4.417 4.120 -0.056 0.000 0.267 96 V C 0.156 176.273 176.094 0.038 0.000 1.047 96 V CA -0.221 62.100 62.300 0.035 0.000 0.937 96 V CB 1.142 33.005 31.823 0.067 0.000 0.999 96 V HN 0.621 nan 8.190 nan 0.000 0.472 97 L N 5.841 127.087 121.223 0.039 0.000 2.259 97 L HA 0.706 5.013 4.340 -0.056 0.000 0.288 97 L C 0.780 177.691 176.870 0.068 0.000 1.051 97 L CA 0.037 54.899 54.840 0.038 0.000 0.824 97 L CB 0.759 42.835 42.059 0.029 0.000 1.206 97 L HN 0.726 nan 8.230 nan 0.000 0.429 98 G N 1.174 110.017 108.800 0.071 0.000 2.600 98 G HA2 0.649 4.575 3.960 -0.056 0.000 0.303 98 G HA3 0.649 4.575 3.960 -0.056 0.000 0.303 98 G C 0.010 174.968 174.900 0.097 0.000 1.253 98 G CA -0.360 44.809 45.100 0.114 0.000 0.974 98 G HN 0.804 nan 8.290 nan 0.000 0.483 99 G N 0.059 108.937 108.800 0.130 0.000 3.136 99 G HA2 0.022 3.948 3.960 -0.056 0.000 0.871 99 G HA3 0.022 3.948 3.960 -0.056 0.000 0.871 99 G C 0.191 175.163 174.900 0.121 0.000 1.511 99 G CA 0.627 45.818 45.100 0.150 0.000 1.071 99 G HN 1.316 nan 8.290 nan 0.000 0.557 100 D N -2.030 118.450 120.400 0.133 0.000 2.384 100 D HA 0.202 4.808 4.640 -0.056 0.000 0.244 100 D C 1.098 177.531 176.300 0.221 0.000 1.251 100 D CA 0.019 54.103 54.000 0.139 0.000 0.961 100 D CB 0.287 41.155 40.800 0.113 0.000 1.116 100 D HN 0.595 nan 8.370 nan 0.000 0.484 101 H N -1.470 117.685 119.070 0.142 0.000 2.562 101 H HA -0.007 4.523 4.556 -0.044 0.000 0.272 101 H C 1.207 176.662 175.328 0.213 0.000 1.019 101 H CA 0.211 56.365 56.048 0.177 0.000 1.160 101 H CB 0.313 30.212 29.762 0.228 0.000 1.334 101 H HN 0.466 nan 8.280 nan 0.000 0.611 102 S N -0.401 115.480 115.700 0.302 0.000 2.489 102 S HA -0.077 4.359 4.470 -0.056 0.000 0.228 102 S C 1.733 176.464 174.600 0.217 0.000 0.995 102 S CA 0.189 58.525 58.200 0.226 0.000 0.934 102 S CB 0.022 63.346 63.200 0.207 0.000 0.771 102 S HN 0.310 nan 8.310 nan 0.000 0.522 103 M N 1.557 121.297 119.600 0.233 0.000 2.722 103 M HA 0.290 4.736 4.480 -0.056 0.000 0.238 103 M C 1.876 178.302 176.300 0.210 0.000 1.098 103 M CA 0.333 55.732 55.300 0.166 0.000 1.062 103 M CB -1.508 31.182 32.600 0.150 0.000 1.573 103 M HN 0.586 nan 8.290 nan 0.000 0.531 104 A N -0.224 122.759 122.820 0.272 0.000 2.169 104 A HA 0.082 4.369 4.320 -0.056 0.000 0.212 104 A C 2.129 179.860 177.584 0.245 0.000 1.153 104 A CA 0.334 52.533 52.037 0.270 0.000 0.756 104 A CB -0.376 18.797 19.000 0.288 0.000 0.813 104 A HN 0.423 nan 8.150 nan 0.000 0.471 105 I N -0.463 120.251 120.570 0.241 0.000 2.163 105 I HA -0.158 3.978 4.170 -0.056 0.000 0.240 105 I C 2.679 178.994 176.117 0.330 0.000 1.081 105 I CA 1.361 62.812 61.300 0.252 0.000 1.353 105 I CB -0.502 37.644 38.000 0.243 0.000 1.054 105 I HN 0.383 nan 8.210 nan 0.000 0.407 106 G N -0.575 108.424 108.800 0.331 0.000 2.396 106 G HA2 -0.234 3.692 3.960 -0.056 0.000 0.214 106 G HA3 -0.234 3.692 3.960 -0.056 0.000 0.214 106 G C 1.766 176.784 174.900 0.197 0.000 1.166 106 G CA 0.864 46.143 45.100 0.298 0.000 0.793 106 G HN 0.366 nan 8.290 nan 0.000 0.533 107 S N 0.101 115.908 115.700 0.178 0.000 2.368 107 S HA -0.040 4.396 4.470 -0.056 0.000 0.225 107 S C 2.364 177.074 174.600 0.183 0.000 1.030 107 S CA 1.133 59.447 58.200 0.191 0.000 0.999 107 S CB -0.234 63.106 63.200 0.233 0.000 0.844 107 S HN 0.344 nan 8.310 nan 0.000 0.459 108 I N 0.463 121.074 120.570 0.068 0.000 2.400 108 I HA -0.037 4.100 4.170 -0.056 0.000 0.248 108 I C 2.613 178.778 176.117 0.081 0.000 1.109 108 I CA 0.729 61.968 61.300 -0.103 0.000 1.425 108 I CB -0.319 37.587 38.000 -0.156 0.000 1.094 108 I HN 0.252 nan 8.210 nan 0.000 0.425 109 S N 0.724 116.523 115.700 0.166 0.000 2.368 109 S HA -0.114 4.322 4.470 -0.056 0.000 0.225 109 S C 2.087 176.812 174.600 0.208 0.000 1.030 109 S CA 1.468 59.792 58.200 0.206 0.000 0.999 109 S CB -0.575 62.823 63.200 0.331 0.000 0.844 109 S HN 0.623 nan 8.310 nan 0.000 0.459 110 G N -0.184 108.741 108.800 0.207 0.000 2.443 110 G HA2 -0.207 3.719 3.960 -0.056 0.000 0.219 110 G HA3 -0.207 3.719 3.960 -0.056 0.000 0.219 110 G C 1.111 176.136 174.900 0.210 0.000 1.131 110 G CA 0.769 45.966 45.100 0.162 0.000 0.775 110 G HN 0.663 nan 8.290 nan 0.000 0.547 111 H N 0.244 119.389 119.070 0.125 0.000 2.363 111 H HA 0.147 4.668 4.556 -0.058 0.000 0.301 111 H C 2.740 178.162 175.328 0.157 0.000 1.074 111 H CA 0.744 56.894 56.048 0.169 0.000 1.354 111 H CB 0.186 30.089 29.762 0.235 0.000 1.397 111 H HN 0.339 nan 8.280 nan 0.000 0.516 112 A N 0.980 123.905 122.820 0.176 0.000 2.067 112 A HA -0.098 4.188 4.320 -0.056 0.000 0.219 112 A C 2.335 179.971 177.584 0.086 0.000 1.158 112 A CA 0.728 52.811 52.037 0.076 0.000 0.661 112 A CB -0.324 18.705 19.000 0.049 0.000 0.801 112 A HN 0.421 nan 8.150 nan 0.000 0.452 113 R N -0.730 119.833 120.500 0.105 0.000 2.091 113 R HA -0.100 4.207 4.340 -0.056 0.000 0.238 113 R C 1.912 178.229 176.300 0.029 0.000 1.136 113 R CA 1.662 57.804 56.100 0.071 0.000 0.959 113 R CB -0.388 29.958 30.300 0.077 0.000 0.856 113 R HN 0.418 nan 8.270 nan 0.000 0.437 114 V N -0.746 119.182 119.914 0.023 0.000 2.426 114 V HA -0.107 3.979 4.120 -0.056 0.000 0.242 114 V C 0.263 176.198 176.094 -0.265 0.000 1.036 114 V CA 1.271 63.498 62.300 -0.123 0.000 1.044 114 V CB -0.262 31.480 31.823 -0.137 0.000 0.688 114 V HN 0.305 nan 8.190 nan 0.000 0.462 115 H N 0.901 120.036 119.070 0.109 0.000 2.539 115 H HA 0.266 4.788 4.556 -0.057 0.000 0.247 115 H C -1.866 173.453 175.328 -0.014 0.000 1.363 115 H CA -1.630 54.446 56.048 0.047 0.000 1.371 115 H CB 1.073 30.867 29.762 0.053 0.000 1.438 115 H HN 0.191 nan 8.280 nan 0.000 0.523 116 P HA -0.123 nan 4.420 nan 0.000 0.230 116 P C 0.438 177.757 177.300 0.031 0.000 1.158 116 P CA 0.880 64.004 63.100 0.042 0.000 0.769 116 P CB 0.492 32.211 31.700 0.032 0.000 0.807 117 D N -0.181 120.247 120.400 0.047 0.000 2.358 117 D HA 0.046 4.652 4.640 -0.056 0.000 0.224 117 D C 0.725 177.028 176.300 0.005 0.000 1.123 117 D CA -0.354 53.661 54.000 0.024 0.000 0.833 117 D CB -0.583 40.237 40.800 0.033 0.000 0.946 117 D HN 0.077 nan 8.370 nan 0.000 0.505 118 L N 0.525 121.738 121.223 -0.016 0.000 2.466 118 L HA 0.474 4.780 4.340 -0.056 0.000 0.257 118 L C 0.353 177.211 176.870 -0.020 0.000 1.189 118 L CA -1.649 53.158 54.840 -0.054 0.000 0.813 118 L CB 0.094 42.035 42.059 -0.196 0.000 1.118 118 L HN 0.191 nan 8.230 nan 0.000 0.471 119 C N -0.827 118.480 119.300 0.013 0.000 2.779 119 C HA 0.941 5.367 4.460 -0.056 0.000 0.314 119 C C -0.169 174.881 174.990 0.100 0.000 1.231 119 C CA -0.918 58.128 59.018 0.046 0.000 1.652 119 C CB 1.111 28.883 27.740 0.053 0.000 2.198 119 C HN 0.758 nan 8.230 nan 0.000 0.483 120 V N 2.520 122.501 119.914 0.113 0.000 2.448 120 V HA 0.461 4.547 4.120 -0.056 0.000 0.295 120 V C -0.145 176.044 176.094 0.157 0.000 1.025 120 V CA -0.276 62.130 62.300 0.175 0.000 0.859 120 V CB 1.361 33.306 31.823 0.203 0.000 0.988 120 V HN 0.824 nan 8.190 nan 0.000 0.431 121 I N 4.558 125.221 120.570 0.156 0.000 2.312 121 I HA 0.275 4.411 4.170 -0.056 0.000 0.290 121 I C -0.621 175.566 176.117 0.118 0.000 1.008 121 I CA -0.176 61.184 61.300 0.099 0.000 1.226 121 I CB 1.082 39.103 38.000 0.036 0.000 1.371 121 I HN 0.680 nan 8.210 nan 0.000 0.468 122 W N 8.435 129.703 121.300 -0.054 0.000 2.243 122 W HA 0.377 5.012 4.660 -0.041 0.000 0.331 122 W C -1.089 175.458 176.519 0.047 0.000 0.895 122 W CA -0.544 56.804 57.345 0.006 0.000 1.580 122 W CB 1.148 30.552 29.460 -0.094 0.000 1.568 122 W HN 0.095 nan 8.180 nan 0.000 0.372 123 V N 6.292 126.157 119.914 -0.082 0.000 2.439 123 V HA 0.133 4.219 4.120 -0.056 0.000 0.271 123 V C 0.183 176.266 176.094 -0.019 0.000 1.040 123 V CA 0.837 63.021 62.300 -0.194 0.000 1.002 123 V CB 0.712 32.033 31.823 -0.837 0.000 1.000 123 V HN 0.365 nan 8.190 nan 0.000 0.477 124 D N 3.244 123.769 120.400 0.207 0.000 2.683 124 D HA 0.439 5.045 4.640 -0.056 0.000 0.246 124 D C 0.246 176.655 176.300 0.183 0.000 1.238 124 D CA -0.014 54.166 54.000 0.300 0.000 0.759 124 D CB 2.419 43.597 40.800 0.631 0.000 1.349 124 D HN 0.380 nan 8.370 nan 0.000 0.426 125 A N 1.080 123.947 122.820 0.078 0.000 2.238 125 A HA 0.194 4.480 4.320 -0.056 0.000 0.210 125 A C 0.058 177.389 177.584 -0.423 0.000 1.179 125 A CA 0.838 52.760 52.037 -0.191 0.000 0.827 125 A CB -0.220 18.597 19.000 -0.305 0.000 0.856 125 A HN 0.499 nan 8.150 nan 0.000 0.488 126 H N -2.605 116.534 119.070 0.115 0.000 2.797 126 H HA 0.413 4.940 4.556 -0.047 0.000 0.372 126 H C 1.039 176.355 175.328 -0.020 0.000 1.168 126 H CA 0.058 56.128 56.048 0.038 0.000 1.163 126 H CB 1.374 31.184 29.762 0.081 0.000 1.778 126 H HN 0.088 nan 8.280 nan 0.000 0.551 127 T N -2.311 112.181 114.554 -0.103 0.000 3.067 127 T HA -0.039 4.277 4.350 -0.056 0.000 0.261 127 T C 0.106 174.657 174.700 -0.248 0.000 1.110 127 T CA 0.258 62.096 62.100 -0.436 0.000 1.113 127 T CB -0.212 68.284 68.868 -0.621 0.000 0.917 127 T HN 0.700 nan 8.240 nan 0.000 0.499 128 D N 0.586 120.947 120.400 -0.066 0.000 2.702 128 D HA -0.168 4.438 4.640 -0.056 0.000 0.233 128 D C 0.194 176.398 176.300 -0.160 0.000 1.164 128 D CA 0.364 54.328 54.000 -0.059 0.000 0.638 128 D CB -1.400 39.419 40.800 0.032 0.000 1.041 128 D HN 0.544 nan 8.370 nan 0.000 0.422 129 I N -0.648 119.826 120.570 -0.160 0.000 3.936 129 I HA -0.012 4.124 4.170 -0.056 0.000 0.330 129 I C 0.137 176.165 176.117 -0.149 0.000 1.509 129 I CA -0.320 60.883 61.300 -0.163 0.000 1.126 129 I CB 0.176 38.083 38.000 -0.155 0.000 1.115 129 I HN -0.134 nan 8.210 nan 0.000 0.424 130 N N 2.192 120.814 118.700 -0.129 0.000 2.492 130 N HA 0.074 4.780 4.740 -0.056 0.000 0.260 130 N C 0.253 175.625 175.510 -0.230 0.000 1.215 130 N CA 0.466 53.436 53.050 -0.135 0.000 0.923 130 N CB 0.991 39.421 38.487 -0.095 0.000 1.092 130 N HN 0.256 nan 8.380 nan 0.000 0.448 131 T N -1.446 112.938 114.554 -0.284 0.000 2.912 131 T HA 0.349 4.665 4.350 -0.056 0.000 0.280 131 T C -1.853 172.600 174.700 -0.412 0.000 0.989 131 T CA -1.842 59.923 62.100 -0.559 0.000 0.995 131 T CB 1.738 70.302 68.868 -0.508 0.000 1.077 131 T HN 0.098 nan 8.240 nan 0.000 0.531 132 P HA -0.035 nan 4.420 nan 0.000 0.219 132 P C 1.302 178.551 177.300 -0.086 0.000 1.144 132 P CA 0.978 63.971 63.100 -0.178 0.000 0.806 132 P CB -0.042 31.633 31.700 -0.042 0.000 0.771 133 L N -1.652 119.515 121.223 -0.092 0.000 2.145 133 L HA -0.038 4.268 4.340 -0.056 0.000 0.201 133 L C 2.489 179.324 176.870 -0.058 0.000 1.075 133 L CA 1.916 56.727 54.840 -0.049 0.000 0.773 133 L CB -1.689 40.363 42.059 -0.013 0.000 0.936 133 L HN 0.047 nan 8.230 nan 0.000 0.451 134 T N -2.742 111.770 114.554 -0.071 0.000 3.007 134 T HA -0.065 4.252 4.350 -0.056 0.000 0.270 134 T C 0.976 175.642 174.700 -0.057 0.000 1.107 134 T CA 0.523 62.587 62.100 -0.059 0.000 1.118 134 T CB -1.068 67.768 68.868 -0.054 0.000 0.889 134 T HN 0.323 nan 8.240 nan 0.000 0.506 135 T N 1.321 115.837 114.554 -0.065 0.000 2.932 135 T HA 0.258 4.574 4.350 -0.056 0.000 0.312 135 T C 0.976 175.654 174.700 -0.037 0.000 1.071 135 T CA -0.255 61.816 62.100 -0.049 0.000 1.128 135 T CB 1.103 69.944 68.868 -0.045 0.000 0.984 135 T HN 0.214 nan 8.240 nan 0.000 0.549 136 S N 0.640 116.322 115.700 -0.030 0.000 2.511 136 S HA 0.193 4.629 4.470 -0.056 0.000 0.214 136 S C 1.079 175.667 174.600 -0.019 0.000 0.997 136 S CA -0.258 57.927 58.200 -0.024 0.000 0.908 136 S CB 0.054 63.241 63.200 -0.021 0.000 0.803 136 S HN 0.938 nan 8.310 nan 0.000 0.504 137 S N -0.002 115.687 115.700 -0.017 0.000 2.751 137 S HA 0.728 5.164 4.470 -0.056 0.000 0.310 137 S C 0.571 175.170 174.600 -0.003 0.000 1.128 137 S CA -0.392 57.803 58.200 -0.009 0.000 0.931 137 S CB 1.330 64.525 63.200 -0.009 0.000 1.177 137 S HN 0.137 nan 8.310 nan 0.000 0.530 138 G N 0.199 109.005 108.800 0.009 0.000 3.434 138 G HA2 0.208 4.134 3.960 -0.056 0.000 0.258 138 G HA3 0.208 4.134 3.960 -0.056 0.000 0.258 138 G C -0.454 174.467 174.900 0.035 0.000 1.128 138 G CA -0.551 44.565 45.100 0.027 0.000 0.792 138 G HN 0.553 nan 8.290 nan 0.000 0.539 139 N N 0.827 119.539 118.700 0.020 0.000 2.442 139 N HA 0.209 4.915 4.740 -0.056 0.000 0.265 139 N C 1.005 176.533 175.510 0.029 0.000 1.138 139 N CA -0.226 52.837 53.050 0.022 0.000 0.956 139 N CB 1.832 40.322 38.487 0.006 0.000 1.067 139 N HN 0.008 nan 8.380 nan 0.000 0.474 140 L N 1.188 122.440 121.223 0.048 0.000 2.599 140 L HA -0.003 4.303 4.340 -0.056 0.000 0.230 140 L C 0.730 177.637 176.870 0.063 0.000 1.141 140 L CA 0.365 55.233 54.840 0.046 0.000 0.877 140 L CB -0.221 41.868 42.059 0.049 0.000 1.009 140 L HN 0.465 nan 8.230 nan 0.000 0.447 141 D N -1.090 119.350 120.400 0.067 0.000 2.363 141 D HA -0.073 4.533 4.640 -0.056 0.000 0.220 141 D C 1.603 177.955 176.300 0.087 0.000 0.994 141 D CA 0.661 54.724 54.000 0.104 0.000 0.890 141 D CB -0.089 40.780 40.800 0.115 0.000 0.906 141 D HN 0.136 nan 8.370 nan 0.000 0.530 142 G N -0.355 108.465 108.800 0.034 0.000 3.774 142 G HA2 0.086 4.012 3.960 -0.056 0.000 0.287 142 G HA3 0.086 4.012 3.960 -0.056 0.000 0.287 142 G C 0.745 175.634 174.900 -0.017 0.000 1.030 142 G CA -0.362 44.744 45.100 0.009 0.000 0.824 142 G HN 0.152 nan 8.290 nan 0.000 0.518 143 Q N -0.610 119.198 119.800 0.012 0.000 2.245 143 Q HA 0.077 4.383 4.340 -0.056 0.000 0.250 143 Q C -1.045 175.023 176.000 0.112 0.000 0.830 143 Q CA -0.563 55.254 55.803 0.024 0.000 0.950 143 Q CB 0.711 29.503 28.738 0.090 0.000 1.124 143 Q HN 0.176 nan 8.270 nan 0.000 0.502 144 P HA -0.253 nan 4.420 nan 0.000 0.219 144 P C 1.397 178.760 177.300 0.106 0.000 1.161 144 P CA 1.536 64.710 63.100 0.124 0.000 0.909 144 P CB 0.034 31.845 31.700 0.185 0.000 0.793 145 V N -0.741 119.103 119.914 -0.117 0.000 2.594 145 V HA -0.224 3.862 4.120 -0.056 0.000 0.253 145 V C 2.321 178.362 176.094 -0.088 0.000 1.069 145 V CA 1.982 64.153 62.300 -0.215 0.000 1.082 145 V CB -1.717 29.807 31.823 -0.498 0.000 0.680 145 V HN 0.138 nan 8.190 nan 0.000 0.469 146 A N -0.942 121.827 122.820 -0.085 0.000 2.066 146 A HA -0.037 4.249 4.320 -0.056 0.000 0.218 146 A C 1.864 179.362 177.584 -0.143 0.000 1.157 146 A CA 1.156 53.087 52.037 -0.177 0.000 0.670 146 A CB -0.501 18.241 19.000 -0.430 0.000 0.804 146 A HN 0.504 nan 8.150 nan 0.000 0.453 147 F N -0.657 119.254 119.950 -0.067 0.000 2.664 147 F HA 0.200 4.660 4.527 -0.112 0.000 0.296 147 F C 1.697 177.495 175.800 -0.004 0.000 1.125 147 F CA 0.577 58.573 58.000 -0.007 0.000 1.444 147 F CB 0.038 38.958 39.000 -0.134 0.000 1.114 147 F HN 0.081 nan 8.300 nan 0.000 0.576 148 L N -0.721 120.589 121.223 0.144 0.000 2.416 148 L HA 0.135 4.441 4.340 -0.056 0.000 0.216 148 L C 0.448 177.341 176.870 0.038 0.000 1.098 148 L CA 0.144 55.036 54.840 0.088 0.000 0.840 148 L CB -0.095 42.018 42.059 0.091 0.000 0.981 148 L HN -0.067 nan 8.230 nan 0.000 0.462 149 L N 0.520 121.753 121.223 0.016 0.000 2.349 149 L HA 0.134 4.440 4.340 -0.056 0.000 0.275 149 L C 1.206 178.072 176.870 -0.005 0.000 1.115 149 L CA -0.098 54.742 54.840 -0.002 0.000 0.820 149 L CB 1.432 43.482 42.059 -0.016 0.000 1.135 149 L HN 0.059 nan 8.230 nan 0.000 0.445 150 K N 1.733 122.126 120.400 -0.011 0.000 2.002 150 K HA -0.172 4.115 4.320 -0.056 0.000 0.209 150 K C 1.506 178.088 176.600 -0.030 0.000 1.048 150 K CA 1.440 57.715 56.287 -0.022 0.000 0.930 150 K CB 0.055 32.545 32.500 -0.018 0.000 0.714 150 K HN 0.514 nan 8.250 nan 0.000 0.438 151 E N 0.609 120.795 120.200 -0.024 0.000 2.339 151 E HA -0.172 4.144 4.350 -0.056 0.000 0.201 151 E C 1.004 177.589 176.600 -0.025 0.000 1.015 151 E CA 0.811 57.195 56.400 -0.026 0.000 0.841 151 E CB 0.012 29.698 29.700 -0.024 0.000 0.754 151 E HN 0.069 nan 8.360 nan 0.000 0.508 152 L N -0.143 121.071 121.223 -0.016 0.000 2.667 152 L HA 0.163 4.470 4.340 -0.056 0.000 0.232 152 L C 0.308 177.146 176.870 -0.053 0.000 1.138 152 L CA 0.063 54.911 54.840 0.015 0.000 0.921 152 L CB 0.060 42.162 42.059 0.072 0.000 1.180 152 L HN -0.175 nan 8.230 nan 0.000 0.487 153 K N -0.130 120.200 120.400 -0.117 0.000 2.368 153 K HA 0.423 4.710 4.320 -0.056 0.000 0.282 153 K C 1.237 177.683 176.600 -0.258 0.000 1.035 153 K CA 0.836 56.984 56.287 -0.231 0.000 0.973 153 K CB 0.379 32.788 32.500 -0.151 0.000 0.957 153 K HN 0.166 nan 8.250 nan 0.000 0.474 154 G N 3.468 112.029 108.800 -0.399 0.000 2.153 154 G HA2 -0.249 3.677 3.960 -0.056 0.000 0.252 154 G HA3 -0.249 3.677 3.960 -0.056 0.000 0.252 154 G C 0.490 175.250 174.900 -0.232 0.000 0.994 154 G CA 0.464 45.389 45.100 -0.292 0.000 0.698 154 G HN 0.629 nan 8.290 nan 0.000 0.521 155 K N -0.825 119.414 120.400 -0.268 0.000 2.361 155 K HA 0.330 4.616 4.320 -0.056 0.000 0.194 155 K C 0.574 177.206 176.600 0.052 0.000 1.032 155 K CA 0.773 57.027 56.287 -0.057 0.000 1.048 155 K CB 0.286 32.818 32.500 0.053 0.000 0.842 155 K HN 0.822 nan 8.250 nan 0.000 0.526 156 F N 0.391 120.289 119.950 -0.087 0.000 2.619 156 F HA 0.529 5.064 4.527 0.014 0.000 0.308 156 F C -2.889 172.885 175.800 -0.044 0.000 1.097 156 F CA -2.952 55.005 58.000 -0.072 0.000 0.953 156 F CB 0.397 39.324 39.000 -0.122 0.000 1.287 156 F HN -0.254 nan 8.300 nan 0.000 0.446 157 P HA 0.041 nan 4.420 nan 0.000 0.267 157 P C -0.832 176.556 177.300 0.146 0.000 1.200 157 P CA -0.011 63.175 63.100 0.144 0.000 0.772 157 P CB 0.762 32.638 31.700 0.293 0.000 0.855 158 D N 1.340 121.744 120.400 0.006 0.000 2.401 158 D HA 0.080 4.686 4.640 -0.056 0.000 0.254 158 D C 0.157 176.395 176.300 -0.103 0.000 1.192 158 D CA 0.083 54.062 54.000 -0.035 0.000 0.885 158 D CB 0.639 41.402 40.800 -0.062 0.000 1.147 158 D HN 0.049 nan 8.370 nan 0.000 0.478 159 V N 5.163 125.081 119.914 0.006 0.000 2.455 159 V HA 0.115 4.201 4.120 -0.056 0.000 0.273 159 V C -1.921 174.125 176.094 -0.080 0.000 1.045 159 V CA -1.534 60.650 62.300 -0.194 0.000 0.976 159 V CB 0.870 32.807 31.823 0.191 0.000 0.993 159 V HN 0.346 nan 8.190 nan 0.000 0.475 160 P HA 0.126 nan 4.420 nan 0.000 0.255 160 P C 0.935 178.256 177.300 0.035 0.000 1.173 160 P CA 1.567 64.594 63.100 -0.121 0.000 0.780 160 P CB 0.119 31.731 31.700 -0.146 0.000 0.758 161 G N 2.041 110.856 108.800 0.024 0.000 2.255 161 G HA2 -0.238 3.689 3.960 -0.056 0.000 0.196 161 G HA3 -0.238 3.689 3.960 -0.056 0.000 0.196 161 G C 0.326 175.051 174.900 -0.291 0.000 0.998 161 G CA -0.533 44.519 45.100 -0.081 0.000 0.656 161 G HN 0.417 nan 8.290 nan 0.000 0.490 162 F N 2.223 122.117 119.950 -0.094 0.000 2.708 162 F HA 0.317 4.829 4.527 -0.025 0.000 0.300 162 F C 2.067 177.644 175.800 -0.371 0.000 1.118 162 F CA 0.558 58.346 58.000 -0.354 0.000 1.307 162 F CB 0.926 39.837 39.000 -0.149 0.000 0.986 162 F HN 0.215 nan 8.300 nan 0.000 0.522 163 S N -0.057 115.598 115.700 -0.075 0.000 2.515 163 S HA -0.143 4.293 4.470 -0.056 0.000 0.231 163 S C 1.738 176.328 174.600 -0.017 0.000 0.987 163 S CA 0.286 58.468 58.200 -0.031 0.000 0.936 163 S CB -0.780 62.434 63.200 0.023 0.000 0.766 163 S HN 0.686 nan 8.310 nan 0.000 0.528 164 W N 1.715 123.034 121.300 0.031 0.000 2.678 164 W HA 0.334 4.963 4.660 -0.052 0.000 0.256 164 W C -0.316 176.233 176.519 0.051 0.000 1.280 164 W CA -0.417 56.938 57.345 0.016 0.000 1.345 164 W CB -0.779 28.665 29.460 -0.027 0.000 1.118 164 W HN -0.013 nan 8.180 nan 0.000 0.629 165 V N 2.564 122.118 119.914 -0.601 0.000 2.834 165 V HA 0.321 4.407 4.120 -0.056 0.000 0.301 165 V C 0.132 176.163 176.094 -0.106 0.000 1.066 165 V CA 0.327 62.351 62.300 -0.460 0.000 1.052 165 V CB 1.297 32.741 31.823 -0.631 0.000 1.021 165 V HN -0.051 nan 8.190 nan 0.000 0.480 166 T N 4.674 119.222 114.554 -0.010 0.000 3.066 166 T HA 0.333 4.649 4.350 -0.056 0.000 0.318 166 T C -2.722 171.989 174.700 0.018 0.000 0.979 166 T CA -0.938 61.167 62.100 0.009 0.000 1.025 166 T CB 1.530 70.420 68.868 0.037 0.000 1.002 166 T HN 0.455 nan 8.240 nan 0.000 0.453 167 P HA -0.017 nan 4.420 nan 0.000 0.252 167 P C 0.274 177.584 177.300 0.017 0.000 1.147 167 P CA 0.143 63.250 63.100 0.011 0.000 0.779 167 P CB 0.037 31.729 31.700 -0.013 0.000 0.733 168 C N 4.117 123.435 119.300 0.029 0.000 2.480 168 C HA 0.161 4.587 4.460 -0.056 0.000 0.304 168 C C 1.298 176.297 174.990 0.015 0.000 1.399 168 C CA -0.048 58.986 59.018 0.027 0.000 1.900 168 C CB -0.611 27.155 27.740 0.043 0.000 2.194 168 C HN 0.484 nan 8.230 nan 0.000 0.550 169 I N 2.108 122.687 120.570 0.013 0.000 2.488 169 I HA 0.540 4.676 4.170 -0.056 0.000 0.299 169 I C 0.000 176.117 176.117 -0.001 0.000 0.984 169 I CA -0.009 61.294 61.300 0.005 0.000 1.250 169 I CB 0.888 38.892 38.000 0.007 0.000 1.389 169 I HN 0.333 nan 8.210 nan 0.000 0.488 170 S N 3.478 119.175 115.700 -0.006 0.000 2.687 170 S HA 0.619 5.055 4.470 -0.056 0.000 0.283 170 S C 1.214 175.811 174.600 -0.004 0.000 1.170 170 S CA -0.218 57.977 58.200 -0.009 0.000 1.008 170 S CB 1.553 64.746 63.200 -0.012 0.000 1.026 170 S HN 1.009 nan 8.310 nan 0.000 0.541 171 A N 0.611 123.430 122.820 -0.002 0.000 2.148 171 A HA -0.126 4.160 4.320 -0.056 0.000 0.222 171 A C 1.844 179.453 177.584 0.042 0.000 1.161 171 A CA 1.760 53.803 52.037 0.011 0.000 0.662 171 A CB -0.745 18.260 19.000 0.008 0.000 0.799 171 A HN 0.693 nan 8.150 nan 0.000 0.466 172 K N -0.099 120.319 120.400 0.030 0.000 2.444 172 K HA 0.061 4.347 4.320 -0.056 0.000 0.193 172 K C 0.138 176.734 176.600 -0.007 0.000 1.024 172 K CA 0.566 56.876 56.287 0.037 0.000 1.077 172 K CB 0.208 32.697 32.500 -0.019 0.000 0.833 172 K HN 0.413 nan 8.250 nan 0.000 0.517 173 D N -0.239 120.165 120.400 0.007 0.000 2.440 173 D HA 0.122 4.728 4.640 -0.056 0.000 0.216 173 D C -0.316 176.009 176.300 0.042 0.000 1.150 173 D CA 0.060 54.062 54.000 0.002 0.000 0.832 173 D CB 0.762 41.557 40.800 -0.009 0.000 0.992 173 D HN 0.176 nan 8.370 nan 0.000 0.502 174 I N 0.616 121.220 120.570 0.055 0.000 2.730 174 I HA 0.343 4.479 4.170 -0.056 0.000 0.298 174 I C -1.538 174.592 176.117 0.022 0.000 1.089 174 I CA -0.777 60.526 61.300 0.006 0.000 1.041 174 I CB 2.422 40.348 38.000 -0.124 0.000 1.235 174 I HN -0.401 nan 8.210 nan 0.000 0.423 175 V N 6.528 126.438 119.914 -0.007 0.000 2.709 175 V HA 0.423 4.509 4.120 -0.056 0.000 0.308 175 V C -1.301 174.803 176.094 0.017 0.000 1.062 175 V CA -0.577 61.758 62.300 0.058 0.000 0.901 175 V CB 1.904 33.830 31.823 0.172 0.000 1.003 175 V HN 0.520 nan 8.190 nan 0.000 0.425 176 Y N 4.095 124.528 120.300 0.222 0.000 2.361 176 Y HA 0.701 5.214 4.550 -0.062 0.000 0.332 176 Y C 0.198 176.254 175.900 0.260 0.000 1.101 176 Y CA -0.776 57.465 58.100 0.235 0.000 1.137 176 Y CB 1.630 40.194 38.460 0.172 0.000 1.207 176 Y HN 0.398 nan 8.280 nan 0.000 0.463 177 I N 1.894 122.682 120.570 0.363 0.000 2.512 177 I HA 0.426 4.562 4.170 -0.056 0.000 0.287 177 I C 0.408 176.615 176.117 0.149 0.000 1.069 177 I CA -0.508 60.922 61.300 0.216 0.000 1.056 177 I CB 1.940 39.967 38.000 0.045 0.000 1.229 177 I HN 0.841 nan 8.210 nan 0.000 0.429 178 G N 5.201 114.087 108.800 0.144 0.000 2.163 178 G HA2 -0.190 3.736 3.960 -0.056 0.000 0.213 178 G HA3 -0.190 3.736 3.960 -0.056 0.000 0.213 178 G C 0.118 175.054 174.900 0.059 0.000 0.991 178 G CA -0.660 44.495 45.100 0.091 0.000 0.653 178 G HN 0.479 nan 8.290 nan 0.000 0.518 179 L N 0.560 121.818 121.223 0.058 0.000 2.578 179 L HA 0.311 4.617 4.340 -0.056 0.000 0.279 179 L C 1.689 178.524 176.870 -0.058 0.000 1.227 179 L CA 1.272 56.084 54.840 -0.046 0.000 0.900 179 L CB 0.348 42.326 42.059 -0.135 0.000 1.144 179 L HN 0.563 nan 8.230 nan 0.000 0.496 180 R N 0.690 121.124 120.500 -0.110 0.000 2.451 180 R HA 0.186 4.492 4.340 -0.056 0.000 0.320 180 R C -0.896 175.338 176.300 -0.111 0.000 0.731 180 R CA -0.394 55.654 56.100 -0.087 0.000 0.978 180 R CB 0.200 30.468 30.300 -0.053 0.000 1.654 180 R HN 0.534 nan 8.270 nan 0.000 0.520 181 D N 1.122 121.434 120.400 -0.147 0.000 2.752 181 D HA 0.194 4.800 4.640 -0.056 0.000 0.242 181 D C -1.405 174.881 176.300 -0.023 0.000 1.295 181 D CA -0.155 53.794 54.000 -0.086 0.000 0.846 181 D CB 1.520 42.247 40.800 -0.123 0.000 1.454 181 D HN 0.071 nan 8.370 nan 0.000 0.535 182 V N 1.519 121.401 119.914 -0.054 0.000 2.513 182 V HA 0.497 4.583 4.120 -0.056 0.000 0.299 182 V C 0.274 176.350 176.094 -0.030 0.000 1.035 182 V CA -0.891 61.377 62.300 -0.053 0.000 0.889 182 V CB 1.894 33.655 31.823 -0.103 0.000 0.988 182 V HN 0.256 nan 8.190 nan 0.000 0.440 183 D N 4.888 125.278 120.400 -0.016 0.000 2.341 183 D HA 0.286 4.892 4.640 -0.056 0.000 0.245 183 D C -1.542 174.760 176.300 0.005 0.000 1.106 183 D CA -1.677 52.316 54.000 -0.011 0.000 0.905 183 D CB 1.491 42.284 40.800 -0.013 0.000 1.202 183 D HN 0.238 nan 8.370 nan 0.000 0.426 184 P HA -0.155 nan 4.420 nan 0.000 0.217 184 P C 1.320 178.661 177.300 0.068 0.000 1.151 184 P CA 1.475 64.588 63.100 0.022 0.000 0.849 184 P CB 0.249 31.942 31.700 -0.012 0.000 0.787 185 G N -0.137 108.682 108.800 0.031 0.000 2.433 185 G HA2 -0.248 3.678 3.960 -0.056 0.000 0.216 185 G HA3 -0.248 3.678 3.960 -0.056 0.000 0.216 185 G C 1.435 176.379 174.900 0.073 0.000 1.186 185 G CA 0.729 45.857 45.100 0.046 0.000 0.779 185 G HN 0.274 nan 8.290 nan 0.000 0.543 186 E N -0.445 119.762 120.200 0.013 0.000 2.058 186 E HA -0.203 4.114 4.350 -0.056 0.000 0.194 186 E C 2.229 178.804 176.600 -0.042 0.000 0.997 186 E CA 1.003 57.378 56.400 -0.041 0.000 0.801 186 E CB -0.379 29.269 29.700 -0.088 0.000 0.746 186 E HN 0.540 nan 8.360 nan 0.000 0.450 187 H N -0.083 118.932 119.070 -0.092 0.000 2.387 187 H HA -0.198 4.320 4.556 -0.063 0.000 0.299 187 H C 2.064 177.368 175.328 -0.041 0.000 1.099 187 H CA 1.749 57.729 56.048 -0.112 0.000 1.315 187 H CB -0.132 29.574 29.762 -0.093 0.000 1.380 187 H HN 0.251 nan 8.280 nan 0.000 0.513 188 Y N 1.073 121.367 120.300 -0.011 0.000 2.224 188 Y HA -0.165 4.344 4.550 -0.067 0.000 0.289 188 Y C 2.558 178.403 175.900 -0.091 0.000 1.146 188 Y CA 1.559 59.635 58.100 -0.040 0.000 1.182 188 Y CB -0.547 37.912 38.460 -0.001 0.000 0.983 188 Y HN 0.136 nan 8.280 nan 0.000 0.524 189 I N 0.582 121.065 120.570 -0.146 0.000 2.202 189 I HA -0.298 3.838 4.170 -0.056 0.000 0.242 189 I C 2.455 178.428 176.117 -0.238 0.000 1.091 189 I CA 1.840 63.015 61.300 -0.209 0.000 1.368 189 I CB -0.517 37.438 38.000 -0.076 0.000 1.058 189 I HN 0.359 nan 8.210 nan 0.000 0.410 190 I N -1.222 119.214 120.570 -0.222 0.000 2.454 190 I HA -0.205 3.931 4.170 -0.056 0.000 0.254 190 I C 2.127 178.139 176.117 -0.176 0.000 1.156 190 I CA 1.378 62.576 61.300 -0.171 0.000 1.433 190 I CB -0.514 37.356 38.000 -0.218 0.000 1.082 190 I HN 0.087 nan 8.210 nan 0.000 0.432 191 K N 1.121 121.334 120.400 -0.311 0.000 2.186 191 K HA 0.055 4.341 4.320 -0.056 0.000 0.202 191 K C 2.066 178.518 176.600 -0.247 0.000 1.052 191 K CA 1.309 57.441 56.287 -0.259 0.000 0.965 191 K CB -0.566 31.749 32.500 -0.308 0.000 0.746 191 K HN 0.363 nan 8.250 nan 0.000 0.457 192 T N 1.588 115.920 114.554 -0.371 0.000 2.896 192 T HA -0.007 4.309 4.350 -0.056 0.000 0.263 192 T C 1.584 176.171 174.700 -0.189 0.000 1.050 192 T CA 0.616 62.511 62.100 -0.341 0.000 1.140 192 T CB 0.029 68.564 68.868 -0.554 0.000 0.877 192 T HN -0.061 nan 8.240 nan 0.000 0.457 193 L N 0.518 121.646 121.223 -0.158 0.000 2.492 193 L HA 0.352 4.658 4.340 -0.056 0.000 0.223 193 L C 1.731 178.572 176.870 -0.048 0.000 1.132 193 L CA 0.587 55.377 54.840 -0.084 0.000 0.850 193 L CB -0.913 41.108 42.059 -0.063 0.000 0.966 193 L HN 0.451 nan 8.230 nan 0.000 0.454 194 G N 0.450 109.216 108.800 -0.056 0.000 2.272 194 G HA2 -0.285 3.641 3.960 -0.056 0.000 0.280 194 G HA3 -0.285 3.641 3.960 -0.056 0.000 0.280 194 G C 0.303 175.206 174.900 0.006 0.000 1.067 194 G CA 0.006 45.087 45.100 -0.033 0.000 0.902 194 G HN 0.277 nan 8.290 nan 0.000 0.500 195 I N -0.042 120.552 120.570 0.040 0.000 2.441 195 I HA 0.209 4.345 4.170 -0.056 0.000 0.287 195 I C 0.860 177.025 176.117 0.079 0.000 1.049 195 I CA -0.707 60.656 61.300 0.105 0.000 1.381 195 I CB 1.028 39.139 38.000 0.184 0.000 1.409 195 I HN 0.028 nan 8.210 nan 0.000 0.523 196 K N 7.709 128.087 120.400 -0.037 0.000 2.379 196 K HA 0.191 4.477 4.320 -0.056 0.000 0.284 196 K C -1.206 175.321 176.600 -0.122 0.000 1.044 196 K CA 0.302 56.385 56.287 -0.340 0.000 0.974 196 K CB 0.172 32.236 32.500 -0.727 0.000 0.962 196 K HN 0.418 nan 8.250 nan 0.000 0.474 197 Y N 1.359 121.484 120.300 -0.291 0.000 2.581 197 Y HA 0.598 5.120 4.550 -0.046 0.000 0.337 197 Y C -1.585 174.087 175.900 -0.379 0.000 1.108 197 Y CA -1.686 56.342 58.100 -0.120 0.000 1.033 197 Y CB 0.875 39.358 38.460 0.038 0.000 1.318 197 Y HN 0.285 nan 8.280 nan 0.000 0.459 198 F N 2.449 122.545 119.950 0.244 0.000 2.532 198 F HA 0.542 5.034 4.527 -0.059 0.000 0.365 198 F C 0.468 176.384 175.800 0.193 0.000 1.112 198 F CA -0.680 57.405 58.000 0.142 0.000 1.082 198 F CB 1.549 40.574 39.000 0.042 0.000 1.319 198 F HN 0.734 nan 8.300 nan 0.000 0.457 199 S N 2.497 118.407 115.700 0.351 0.000 2.641 199 S HA 0.191 4.627 4.470 -0.056 0.000 0.261 199 S C 1.497 176.191 174.600 0.155 0.000 1.257 199 S CA -0.751 57.564 58.200 0.192 0.000 0.983 199 S CB 0.742 64.017 63.200 0.124 0.000 0.990 199 S HN 0.505 nan 8.310 nan 0.000 0.572 200 M N 1.289 120.944 119.600 0.091 0.000 2.195 200 M HA -0.083 4.363 4.480 -0.056 0.000 0.260 200 M C 2.514 178.860 176.300 0.077 0.000 1.066 200 M CA 2.218 57.563 55.300 0.075 0.000 1.089 200 M CB -2.437 30.191 32.600 0.045 0.000 1.377 200 M HN 1.040 nan 8.290 nan 0.000 0.411 201 T N -1.562 113.037 114.554 0.076 0.000 2.857 201 T HA -0.120 4.196 4.350 -0.056 0.000 0.266 201 T C 1.651 176.401 174.700 0.084 0.000 1.048 201 T CA 1.530 63.670 62.100 0.067 0.000 1.139 201 T CB 0.013 68.914 68.868 0.055 0.000 0.874 201 T HN 0.246 nan 8.240 nan 0.000 0.455 202 E N 0.752 121.026 120.200 0.122 0.000 2.110 202 E HA 0.004 4.320 4.350 -0.056 0.000 0.193 202 E C 2.333 179.030 176.600 0.163 0.000 0.988 202 E CA 0.941 57.433 56.400 0.154 0.000 0.804 202 E CB -0.605 29.226 29.700 0.217 0.000 0.745 202 E HN 0.406 nan 8.360 nan 0.000 0.458 203 V N 1.495 121.496 119.914 0.145 0.000 2.427 203 V HA -0.223 3.863 4.120 -0.056 0.000 0.248 203 V C 1.444 177.567 176.094 0.048 0.000 1.051 203 V CA 1.804 64.152 62.300 0.080 0.000 1.048 203 V CB -0.393 31.468 31.823 0.063 0.000 0.666 203 V HN 0.238 nan 8.190 nan 0.000 0.456 204 D N -0.136 120.296 120.400 0.053 0.000 2.144 204 D HA -0.160 4.446 4.640 -0.056 0.000 0.200 204 D C 2.158 178.477 176.300 0.031 0.000 0.978 204 D CA 1.275 55.297 54.000 0.036 0.000 0.833 204 D CB -0.034 40.788 40.800 0.036 0.000 0.961 204 D HN 0.428 nan 8.370 nan 0.000 0.470 205 K N 0.417 120.842 120.400 0.042 0.000 2.031 205 K HA -0.018 4.268 4.320 -0.056 0.000 0.205 205 K C 2.098 178.718 176.600 0.032 0.000 1.049 205 K CA 0.698 57.007 56.287 0.036 0.000 0.939 205 K CB 0.053 32.580 32.500 0.043 0.000 0.717 205 K HN 0.077 nan 8.250 nan 0.000 0.438 206 L N -0.163 121.085 121.223 0.043 0.000 2.416 206 L HA 0.228 4.534 4.340 -0.056 0.000 0.216 206 L C 0.652 177.519 176.870 -0.004 0.000 1.098 206 L CA 0.175 55.032 54.840 0.029 0.000 0.840 206 L CB 0.023 42.117 42.059 0.058 0.000 0.981 206 L HN 0.472 nan 8.230 nan 0.000 0.462 207 G N 0.553 109.345 108.800 -0.014 0.000 2.777 207 G HA2 -0.235 3.691 3.960 -0.056 0.000 0.686 207 G HA3 -0.235 3.691 3.960 -0.056 0.000 0.686 207 G C 0.156 175.010 174.900 -0.077 0.000 1.177 207 G CA -0.229 44.842 45.100 -0.049 0.000 0.775 207 G HN 0.013 nan 8.290 nan 0.000 0.613 208 I N 2.565 123.075 120.570 -0.100 0.000 2.248 208 I HA -0.053 4.083 4.170 -0.056 0.000 0.248 208 I C 2.621 178.702 176.117 -0.059 0.000 1.107 208 I CA 3.338 64.584 61.300 -0.090 0.000 1.373 208 I CB -0.655 37.307 38.000 -0.063 0.000 1.055 208 I HN 0.998 nan 8.210 nan 0.000 0.418 209 G N -0.101 108.610 108.800 -0.148 0.000 2.480 209 G HA2 -0.382 3.545 3.960 -0.056 0.000 0.216 209 G HA3 -0.382 3.545 3.960 -0.056 0.000 0.216 209 G C 1.735 176.660 174.900 0.042 0.000 1.200 209 G CA 1.129 46.228 45.100 -0.002 0.000 0.782 209 G HN 0.353 nan 8.290 nan 0.000 0.554 210 K N 0.298 120.687 120.400 -0.019 0.000 2.152 210 K HA -0.010 4.276 4.320 -0.056 0.000 0.206 210 K C 2.479 179.030 176.600 -0.082 0.000 1.048 210 K CA 1.156 57.435 56.287 -0.013 0.000 0.933 210 K CB -0.595 31.905 32.500 0.000 0.000 0.721 210 K HN 0.219 nan 8.250 nan 0.000 0.447 211 V N 0.647 120.442 119.914 -0.197 0.000 2.223 211 V HA -0.282 3.804 4.120 -0.056 0.000 0.244 211 V C 2.326 178.092 176.094 -0.548 0.000 1.045 211 V CA 1.985 63.944 62.300 -0.569 0.000 1.000 211 V CB -0.468 30.953 31.823 -0.669 0.000 0.635 211 V HN 0.328 nan 8.190 nan 0.000 0.445 212 M N -0.295 119.095 119.600 -0.350 0.000 2.195 212 M HA -0.212 4.234 4.480 -0.056 0.000 0.260 212 M C 2.101 178.218 176.300 -0.304 0.000 1.066 212 M CA 1.567 56.620 55.300 -0.411 0.000 1.089 212 M CB -1.369 31.099 32.600 -0.219 0.000 1.377 212 M HN 0.544 nan 8.290 nan 0.000 0.411 213 E N -0.030 120.137 120.200 -0.056 0.000 2.347 213 E HA -0.142 4.175 4.350 -0.056 0.000 0.196 213 E C 1.683 178.335 176.600 0.086 0.000 1.008 213 E CA 0.672 57.129 56.400 0.095 0.000 0.852 213 E CB 0.285 30.043 29.700 0.097 0.000 0.783 213 E HN 0.572 nan 8.360 nan 0.000 0.505 214 E N -0.812 119.393 120.200 0.008 0.000 2.201 214 E HA -0.064 4.252 4.350 -0.056 0.000 0.193 214 E C 2.003 178.695 176.600 0.153 0.000 0.957 214 E CA 0.963 57.431 56.400 0.113 0.000 0.858 214 E CB 0.315 30.135 29.700 0.199 0.000 0.816 214 E HN 0.279 nan 8.360 nan 0.000 0.475 215 T N -0.973 113.585 114.554 0.007 0.000 2.915 215 T HA -0.107 4.210 4.350 -0.056 0.000 0.269 215 T C 1.525 176.292 174.700 0.111 0.000 1.071 215 T CA 0.778 62.915 62.100 0.063 0.000 1.132 215 T CB -0.301 68.475 68.868 -0.153 0.000 0.878 215 T HN -0.031 nan 8.240 nan 0.000 0.479 216 F N 2.380 122.390 119.950 0.101 0.000 2.234 216 F HA 0.189 4.683 4.527 -0.055 0.000 0.296 216 F C 2.946 178.794 175.800 0.079 0.000 1.089 216 F CA 0.536 58.577 58.000 0.068 0.000 1.343 216 F CB -0.797 38.216 39.000 0.022 0.000 1.040 216 F HN 0.397 nan 8.300 nan 0.000 0.498 217 S N -1.463 114.408 115.700 0.285 0.000 2.562 217 S HA -0.137 4.299 4.470 -0.056 0.000 0.221 217 S C 1.784 176.508 174.600 0.206 0.000 0.975 217 S CA 0.245 58.563 58.200 0.196 0.000 0.918 217 S CB -0.805 62.490 63.200 0.159 0.000 0.772 217 S HN 0.426 nan 8.310 nan 0.000 0.531 218 Y N 1.459 121.821 120.300 0.103 0.000 2.301 218 Y HA 0.394 4.909 4.550 -0.058 0.000 0.295 218 Y C 1.711 177.652 175.900 0.069 0.000 1.126 218 Y CA 0.804 58.948 58.100 0.073 0.000 1.154 218 Y CB -0.149 38.357 38.460 0.076 0.000 1.075 218 Y HN 0.217 nan 8.280 nan 0.000 0.534 219 L N -0.570 120.718 121.223 0.108 0.000 2.168 219 L HA -0.020 4.286 4.340 -0.056 0.000 0.203 219 L C 1.638 178.523 176.870 0.024 0.000 1.078 219 L CA 0.792 55.638 54.840 0.010 0.000 0.780 219 L CB -0.219 41.925 42.059 0.142 0.000 0.939 219 L HN 0.165 nan 8.230 nan 0.000 0.451 220 L N -0.886 120.397 121.223 0.100 0.000 2.640 220 L HA 0.220 4.527 4.340 -0.056 0.000 0.230 220 L C 2.350 179.241 176.870 0.036 0.000 1.123 220 L CA 0.160 55.036 54.840 0.060 0.000 0.900 220 L CB -0.523 41.578 42.059 0.071 0.000 1.146 220 L HN 0.172 nan 8.230 nan 0.000 0.484 221 G N 1.259 110.086 108.800 0.045 0.000 2.459 221 G HA2 -0.239 3.687 3.960 -0.056 0.000 0.217 221 G HA3 -0.239 3.687 3.960 -0.056 0.000 0.217 221 G C 1.741 176.645 174.900 0.006 0.000 1.183 221 G CA 0.695 45.816 45.100 0.034 0.000 0.776 221 G HN 0.299 nan 8.290 nan 0.000 0.552 222 R N -0.052 120.439 120.500 -0.015 0.000 2.054 222 R HA 0.194 4.500 4.340 -0.056 0.000 0.223 222 R C 0.455 176.745 176.300 -0.017 0.000 1.176 222 R CA 0.788 56.876 56.100 -0.019 0.000 0.934 222 R CB -0.140 30.139 30.300 -0.035 0.000 0.828 222 R HN 0.130 nan 8.270 nan 0.000 0.441 223 K N 1.413 121.800 120.400 -0.021 0.000 2.270 223 K HA 0.273 4.559 4.320 -0.056 0.000 0.255 223 K C -0.903 175.688 176.600 -0.015 0.000 0.936 223 K CA -0.856 55.421 56.287 -0.016 0.000 0.809 223 K CB 2.087 34.578 32.500 -0.015 0.000 1.131 223 K HN -0.227 nan 8.250 nan 0.000 0.427 224 K N 3.156 123.546 120.400 -0.017 0.000 2.350 224 K HA 0.167 4.454 4.320 -0.056 0.000 0.279 224 K C 0.014 176.605 176.600 -0.016 0.000 1.027 224 K CA 0.031 56.305 56.287 -0.022 0.000 0.969 224 K CB 0.556 33.037 32.500 -0.033 0.000 0.954 224 K HN 0.603 nan 8.250 nan 0.000 0.474 225 R N 1.974 122.465 120.500 -0.016 0.000 2.716 225 R HA 0.497 4.803 4.340 -0.056 0.000 0.271 225 R C -3.050 173.234 176.300 -0.027 0.000 1.028 225 R CA -2.101 53.989 56.100 -0.017 0.000 0.883 225 R CB -0.068 30.228 30.300 -0.007 0.000 1.250 225 R HN 0.287 nan 8.270 nan 0.000 0.465 226 P HA 0.173 nan 4.420 nan 0.000 0.269 226 P C -0.512 176.789 177.300 0.001 0.000 1.211 226 P CA 0.054 63.113 63.100 -0.069 0.000 0.781 226 P CB 0.409 31.988 31.700 -0.203 0.000 0.877 227 I N 1.162 121.768 120.570 0.060 0.000 2.465 227 I HA 0.291 4.427 4.170 -0.056 0.000 0.291 227 I C -0.055 176.170 176.117 0.179 0.000 1.014 227 I CA -0.692 60.673 61.300 0.109 0.000 1.093 227 I CB 1.700 39.768 38.000 0.113 0.000 1.267 227 I HN 0.389 nan 8.210 nan 0.000 0.431 228 H N 5.892 125.035 119.070 0.121 0.000 2.504 228 H HA 0.484 5.006 4.556 -0.056 0.000 0.322 228 H C -1.263 174.129 175.328 0.107 0.000 1.055 228 H CA -0.575 55.581 56.048 0.181 0.000 1.231 228 H CB 1.410 31.289 29.762 0.194 0.000 1.417 228 H HN 0.410 nan 8.280 nan 0.000 0.472 229 L N 4.840 125.966 121.223 -0.161 0.000 2.297 229 L HA 0.348 4.654 4.340 -0.056 0.000 0.277 229 L C -0.601 176.209 176.870 -0.099 0.000 1.040 229 L CA 0.031 54.828 54.840 -0.072 0.000 0.867 229 L CB 0.906 42.928 42.059 -0.061 0.000 1.244 229 L HN 0.527 nan 8.230 nan 0.000 0.433 230 S N 4.914 120.583 115.700 -0.052 0.000 2.415 230 S HA 0.412 4.848 4.470 -0.056 0.000 0.313 230 S C -0.724 173.732 174.600 -0.240 0.000 1.067 230 S CA -0.377 57.731 58.200 -0.153 0.000 1.099 230 S CB -0.208 62.763 63.200 -0.382 0.000 0.991 230 S HN 0.401 nan 8.310 nan 0.000 0.491 231 F N 4.467 124.281 119.950 -0.227 0.000 2.371 231 F HA 0.343 4.836 4.527 -0.057 0.000 0.363 231 F C 0.251 175.908 175.800 -0.237 0.000 1.122 231 F CA -1.408 56.483 58.000 -0.182 0.000 1.129 231 F CB 0.829 39.750 39.000 -0.132 0.000 1.173 231 F HN 0.419 nan 8.300 nan 0.000 0.489 232 D N 5.083 125.542 120.400 0.098 0.000 2.359 232 D HA 0.085 4.691 4.640 -0.056 0.000 0.230 232 D C 1.127 177.586 176.300 0.266 0.000 1.118 232 D CA 0.003 54.032 54.000 0.048 0.000 0.844 232 D CB 1.666 42.556 40.800 0.149 0.000 1.059 232 D HN 0.418 nan 8.370 nan 0.000 0.493 233 V N 3.701 123.723 119.914 0.180 0.000 2.636 233 V HA -0.300 3.786 4.120 -0.056 0.000 0.258 233 V C 1.587 177.803 176.094 0.204 0.000 1.092 233 V CA 2.365 64.764 62.300 0.165 0.000 1.110 233 V CB -0.506 31.357 31.823 0.066 0.000 0.685 233 V HN 0.669 nan 8.190 nan 0.000 0.481 234 D N -0.527 119.997 120.400 0.207 0.000 2.324 234 D HA 0.051 4.657 4.640 -0.056 0.000 0.235 234 D C 1.777 178.193 176.300 0.193 0.000 1.095 234 D CA 0.893 55.017 54.000 0.207 0.000 0.871 234 D CB -0.245 40.705 40.800 0.250 0.000 0.906 234 D HN 0.339 nan 8.370 nan 0.000 0.522 235 G N -0.036 108.897 108.800 0.222 0.000 2.551 235 G HA2 0.094 4.020 3.960 -0.056 0.000 0.216 235 G HA3 0.094 4.020 3.960 -0.056 0.000 0.216 235 G C 0.701 175.713 174.900 0.187 0.000 1.137 235 G CA -0.147 45.056 45.100 0.171 0.000 0.798 235 G HN 0.272 nan 8.290 nan 0.000 0.536 236 L N 0.953 122.323 121.223 0.245 0.000 2.357 236 L HA 0.262 4.569 4.340 -0.056 0.000 0.273 236 L C 0.152 177.168 176.870 0.242 0.000 1.080 236 L CA -0.918 54.079 54.840 0.261 0.000 0.803 236 L CB 1.207 43.440 42.059 0.291 0.000 1.174 236 L HN 0.083 nan 8.230 nan 0.000 0.443 237 D N 3.081 123.649 120.400 0.280 0.000 2.472 237 D HA -0.015 4.592 4.640 -0.056 0.000 0.237 237 D C -1.785 174.584 176.300 0.114 0.000 1.141 237 D CA -1.054 53.052 54.000 0.176 0.000 0.875 237 D CB 1.715 42.610 40.800 0.159 0.000 1.192 237 D HN 0.251 nan 8.370 nan 0.000 0.450 238 P HA -0.124 nan 4.420 nan 0.000 0.224 238 P C 1.317 178.580 177.300 -0.062 0.000 1.142 238 P CA 0.404 63.514 63.100 0.015 0.000 0.778 238 P CB 0.309 32.014 31.700 0.009 0.000 0.764 239 V N -2.200 117.595 119.914 -0.199 0.000 2.548 239 V HA -0.160 3.926 4.120 -0.056 0.000 0.249 239 V C 1.676 177.496 176.094 -0.456 0.000 1.055 239 V CA 1.697 63.751 62.300 -0.411 0.000 1.065 239 V CB -0.900 30.503 31.823 -0.699 0.000 0.681 239 V HN 0.042 nan 8.190 nan 0.000 0.462 240 F N 0.242 120.223 119.950 0.052 0.000 2.383 240 F HA 0.109 4.601 4.527 -0.059 0.000 0.287 240 F C 1.594 177.431 175.800 0.062 0.000 1.069 240 F CA 0.957 58.996 58.000 0.065 0.000 1.402 240 F CB -0.434 38.645 39.000 0.133 0.000 1.116 240 F HN 0.157 nan 8.300 nan 0.000 0.549 241 T N -1.506 113.180 114.554 0.221 0.000 3.466 241 T HA 0.277 4.593 4.350 -0.056 0.000 0.297 241 T C -1.962 172.793 174.700 0.093 0.000 1.640 241 T CA -1.761 60.426 62.100 0.144 0.000 1.631 241 T CB 0.754 69.712 68.868 0.149 0.000 0.928 241 T HN -0.098 nan 8.240 nan 0.000 0.688 242 P HA 0.000 nan 4.420 nan 0.000 0.218 242 P C 1.014 178.339 177.300 0.041 0.000 1.149 242 P CA 0.588 63.710 63.100 0.036 0.000 0.817 242 P CB -0.100 31.607 31.700 0.012 0.000 0.785 243 A N 0.905 123.751 122.820 0.042 0.000 3.004 243 A HA 0.251 4.537 4.320 -0.056 0.000 0.252 243 A C 0.346 177.958 177.584 0.046 0.000 1.802 243 A CA 0.251 52.311 52.037 0.038 0.000 1.424 243 A CB -1.634 17.386 19.000 0.032 0.000 1.005 243 A HN 0.333 nan 8.150 nan 0.000 0.631 244 T N -3.664 110.923 114.554 0.055 0.000 2.893 244 T HA 0.538 4.854 4.350 -0.056 0.000 0.293 244 T C 1.136 175.872 174.700 0.060 0.000 1.027 244 T CA -0.027 62.113 62.100 0.065 0.000 0.988 244 T CB 1.674 70.598 68.868 0.094 0.000 1.043 244 T HN 0.346 nan 8.240 nan 0.000 0.461 245 G N 0.850 109.681 108.800 0.053 0.000 2.470 245 G HA2 0.091 4.017 3.960 -0.056 0.000 0.220 245 G HA3 0.091 4.017 3.960 -0.056 0.000 0.220 245 G C 0.554 175.481 174.900 0.046 0.000 1.121 245 G CA 0.389 45.512 45.100 0.040 0.000 0.766 245 G HN 0.772 nan 8.290 nan 0.000 0.553 246 T N 2.227 116.826 114.554 0.074 0.000 3.630 246 T HA 0.320 4.636 4.350 -0.056 0.000 0.238 246 T C -2.721 172.092 174.700 0.189 0.000 1.195 246 T CA -0.882 61.280 62.100 0.103 0.000 1.433 246 T CB 1.917 70.794 68.868 0.015 0.000 0.940 246 T HN 0.091 nan 8.240 nan 0.000 0.641 247 P HA 0.333 nan 4.420 nan 0.000 0.271 247 P C -0.738 176.623 177.300 0.102 0.000 1.216 247 P CA -0.180 62.989 63.100 0.116 0.000 0.776 247 P CB 1.227 32.972 31.700 0.075 0.000 0.881 248 V N 3.565 123.527 119.914 0.079 0.000 2.569 248 V HA 0.160 4.246 4.120 -0.056 0.000 0.301 248 V C 0.692 176.804 176.094 0.029 0.000 1.044 248 V CA -1.025 61.300 62.300 0.042 0.000 0.874 248 V CB 1.801 33.621 31.823 -0.005 0.000 1.002 248 V HN 0.517 nan 8.190 nan 0.000 0.424 249 V N 1.662 121.589 119.914 0.022 0.000 3.139 249 V HA 0.677 4.764 4.120 -0.056 0.000 0.307 249 V C 1.203 177.309 176.094 0.021 0.000 1.095 249 V CA 0.677 62.988 62.300 0.018 0.000 1.160 249 V CB 0.350 32.178 31.823 0.009 0.000 1.003 249 V HN 2.019 nan 8.190 nan 0.000 0.489 250 G N 1.610 110.429 108.800 0.031 0.000 2.204 250 G HA2 0.039 3.965 3.960 -0.056 0.000 0.244 250 G HA3 0.039 3.965 3.960 -0.056 0.000 0.244 250 G C 0.349 175.282 174.900 0.055 0.000 1.062 250 G CA 0.078 45.202 45.100 0.039 0.000 0.798 250 G HN 1.805 nan 8.290 nan 0.000 0.496 251 G N -1.269 107.580 108.800 0.082 0.000 2.537 251 G HA2 0.704 4.630 3.960 -0.056 0.000 0.297 251 G HA3 0.704 4.630 3.960 -0.056 0.000 0.297 251 G C 0.567 175.548 174.900 0.135 0.000 1.310 251 G CA -1.093 44.070 45.100 0.104 0.000 1.027 251 G HN 0.635 nan 8.290 nan 0.000 0.505 252 L N 0.361 121.665 121.223 0.135 0.000 2.482 252 L HA 0.239 4.546 4.340 -0.056 0.000 0.273 252 L C 1.266 178.241 176.870 0.174 0.000 1.228 252 L CA -0.310 54.605 54.840 0.125 0.000 0.827 252 L CB 0.849 42.972 42.059 0.108 0.000 1.099 252 L HN 0.661 nan 8.230 nan 0.000 0.494 253 S N 0.315 116.084 115.700 0.115 0.000 2.730 253 S HA 0.150 4.586 4.470 -0.056 0.000 0.284 253 S C 0.713 175.165 174.600 -0.247 0.000 1.153 253 S CA -0.603 57.630 58.200 0.055 0.000 0.995 253 S CB 0.691 63.942 63.200 0.085 0.000 1.058 253 S HN 0.565 nan 8.310 nan 0.000 0.552 254 Y N 1.419 121.102 120.300 -1.029 0.000 2.128 254 Y HA -0.163 4.353 4.550 -0.057 0.000 0.284 254 Y C 2.563 178.259 175.900 -0.340 0.000 1.154 254 Y CA 1.961 59.575 58.100 -0.810 0.000 1.149 254 Y CB -0.299 37.503 38.460 -1.097 0.000 0.976 254 Y HN 0.668 nan 8.280 nan 0.000 0.505 255 R N 0.110 120.507 120.500 -0.172 0.000 2.081 255 R HA -0.164 4.142 4.340 -0.056 0.000 0.235 255 R C 2.201 178.461 176.300 -0.066 0.000 1.131 255 R CA 1.937 57.982 56.100 -0.091 0.000 0.960 255 R CB -0.316 29.976 30.300 -0.014 0.000 0.856 255 R HN 0.514 nan 8.270 nan 0.000 0.436 256 E N -0.445 119.728 120.200 -0.045 0.000 2.107 256 E HA -0.089 4.227 4.350 -0.056 0.000 0.191 256 E C 2.101 178.732 176.600 0.051 0.000 0.982 256 E CA 0.914 57.327 56.400 0.021 0.000 0.809 256 E CB -0.127 29.584 29.700 0.018 0.000 0.756 256 E HN 0.477 nan 8.360 nan 0.000 0.459 257 G N 1.926 110.720 108.800 -0.009 0.000 2.480 257 G HA2 -0.262 3.665 3.960 -0.056 0.000 0.216 257 G HA3 -0.262 3.665 3.960 -0.056 0.000 0.216 257 G C 1.613 176.508 174.900 -0.008 0.000 1.200 257 G CA 0.566 45.702 45.100 0.060 0.000 0.782 257 G HN 0.077 nan 8.290 nan 0.000 0.554 258 L N -1.026 120.086 121.223 -0.185 0.000 2.012 258 L HA -0.148 4.158 4.340 -0.056 0.000 0.210 258 L C 2.616 179.470 176.870 -0.027 0.000 1.073 258 L CA 1.502 56.239 54.840 -0.173 0.000 0.748 258 L CB -0.530 41.367 42.059 -0.271 0.000 0.891 258 L HN 0.288 nan 8.230 nan 0.000 0.431 259 Y N 0.639 120.890 120.300 -0.082 0.000 2.193 259 Y HA -0.289 4.227 4.550 -0.058 0.000 0.285 259 Y C 2.363 178.257 175.900 -0.009 0.000 1.166 259 Y CA 1.558 59.636 58.100 -0.037 0.000 1.181 259 Y CB -0.207 38.230 38.460 -0.038 0.000 0.976 259 Y HN 0.073 nan 8.280 nan 0.000 0.520 260 I N -0.700 119.877 120.570 0.011 0.000 2.315 260 I HA -0.296 3.840 4.170 -0.056 0.000 0.248 260 I C 2.303 178.393 176.117 -0.044 0.000 1.117 260 I CA 1.851 63.124 61.300 -0.046 0.000 1.404 260 I CB -0.594 37.406 38.000 -0.001 0.000 1.071 260 I HN 0.337 nan 8.210 nan 0.000 0.419 261 T N -2.570 111.975 114.554 -0.014 0.000 3.014 261 T HA -0.012 4.304 4.350 -0.056 0.000 0.263 261 T C 1.553 176.223 174.700 -0.051 0.000 1.078 261 T CA 0.567 62.649 62.100 -0.030 0.000 1.135 261 T CB -0.217 68.616 68.868 -0.058 0.000 0.895 261 T HN 0.372 nan 8.240 nan 0.000 0.480 262 E N 0.843 120.990 120.200 -0.089 0.000 2.158 262 E HA -0.049 4.267 4.350 -0.056 0.000 0.191 262 E C 2.288 178.863 176.600 -0.042 0.000 0.982 262 E CA 0.645 57.013 56.400 -0.054 0.000 0.823 262 E CB 0.053 29.701 29.700 -0.086 0.000 0.766 262 E HN 0.455 nan 8.360 nan 0.000 0.468 263 E N 0.678 120.787 120.200 -0.151 0.000 2.112 263 E HA -0.047 4.269 4.350 -0.056 0.000 0.190 263 E C 2.077 178.743 176.600 0.109 0.000 0.979 263 E CA 0.491 56.852 56.400 -0.066 0.000 0.814 263 E CB 0.061 29.688 29.700 -0.122 0.000 0.762 263 E HN 0.316 nan 8.360 nan 0.000 0.460 264 I N 0.630 121.297 120.570 0.162 0.000 2.614 264 I HA -0.243 3.893 4.170 -0.056 0.000 0.258 264 I C 2.306 178.453 176.117 0.050 0.000 1.189 264 I CA 0.684 62.099 61.300 0.192 0.000 1.462 264 I CB -0.160 37.924 38.000 0.140 0.000 1.092 264 I HN 0.076 nan 8.210 nan 0.000 0.442 265 Y N 2.029 122.292 120.300 -0.063 0.000 2.176 265 Y HA -0.152 4.364 4.550 -0.057 0.000 0.291 265 Y C 2.296 178.165 175.900 -0.051 0.000 1.122 265 Y CA 1.352 59.418 58.100 -0.056 0.000 1.128 265 Y CB -0.310 38.119 38.460 -0.052 0.000 1.005 265 Y HN -0.111 nan 8.280 nan 0.000 0.509 266 K N -0.185 120.043 120.400 -0.286 0.000 2.293 266 K HA -0.194 4.092 4.320 -0.056 0.000 0.204 266 K C 1.937 178.310 176.600 -0.378 0.000 1.045 266 K CA 1.888 57.952 56.287 -0.371 0.000 0.933 266 K CB -0.382 32.015 32.500 -0.171 0.000 0.736 266 K HN 0.640 nan 8.250 nan 0.000 0.463 267 T N -3.193 111.139 114.554 -0.369 0.000 2.951 267 T HA 0.019 4.335 4.350 -0.056 0.000 0.268 267 T C 1.561 176.100 174.700 -0.268 0.000 1.073 267 T CA 0.802 62.675 62.100 -0.379 0.000 1.134 267 T CB -0.162 68.427 68.868 -0.465 0.000 0.884 267 T HN 0.337 nan 8.240 nan 0.000 0.479 268 G N 1.109 109.753 108.800 -0.260 0.000 2.153 268 G HA2 -0.219 3.707 3.960 -0.056 0.000 0.252 268 G HA3 -0.219 3.707 3.960 -0.056 0.000 0.252 268 G C 0.528 175.385 174.900 -0.072 0.000 0.994 268 G CA 0.506 45.504 45.100 -0.170 0.000 0.698 268 G HN 0.599 nan 8.290 nan 0.000 0.521 269 L N -0.922 120.260 121.223 -0.068 0.000 2.701 269 L HA 0.421 4.727 4.340 -0.056 0.000 0.238 269 L C 1.322 178.206 176.870 0.022 0.000 1.106 269 L CA -0.589 54.234 54.840 -0.028 0.000 0.898 269 L CB 0.240 42.270 42.059 -0.049 0.000 1.188 269 L HN 0.229 nan 8.230 nan 0.000 0.508 270 L N 0.486 121.734 121.223 0.041 0.000 2.737 270 L HA -0.133 4.173 4.340 -0.056 0.000 0.275 270 L C 1.222 178.147 176.870 0.092 0.000 1.179 270 L CA 0.864 55.737 54.840 0.056 0.000 0.970 270 L CB 0.651 42.724 42.059 0.023 0.000 1.268 270 L HN 0.045 nan 8.230 nan 0.000 0.485 271 S N 2.599 118.361 115.700 0.104 0.000 2.545 271 S HA 0.433 4.870 4.470 -0.056 0.000 0.232 271 S C 0.547 175.153 174.600 0.010 0.000 1.070 271 S CA 0.341 58.614 58.200 0.123 0.000 0.923 271 S CB 0.119 63.469 63.200 0.250 0.000 0.806 271 S HN 0.831 nan 8.310 nan 0.000 0.506 272 G N 0.988 109.792 108.800 0.007 0.000 2.638 272 G HA2 0.642 4.568 3.960 -0.056 0.000 0.302 272 G HA3 0.642 4.568 3.960 -0.056 0.000 0.302 272 G C -2.001 172.673 174.900 -0.378 0.000 1.365 272 G CA -0.481 44.472 45.100 -0.245 0.000 0.987 272 G HN 0.355 nan 8.290 nan 0.000 0.495 273 L N 1.511 122.583 121.223 -0.251 0.000 2.386 273 L HA 0.584 4.890 4.340 -0.056 0.000 0.271 273 L C -1.399 175.405 176.870 -0.110 0.000 0.993 273 L CA -0.943 53.784 54.840 -0.188 0.000 0.819 273 L CB 2.416 44.430 42.059 -0.075 0.000 1.294 273 L HN 0.380 nan 8.230 nan 0.000 0.414 274 D N 5.569 125.925 120.400 -0.075 0.000 2.502 274 D HA 0.422 5.028 4.640 -0.056 0.000 0.249 274 D C -0.604 175.684 176.300 -0.019 0.000 1.092 274 D CA -0.203 53.791 54.000 -0.010 0.000 0.839 274 D CB 2.946 43.764 40.800 0.030 0.000 1.264 274 D HN 0.217 nan 8.370 nan 0.000 0.511 275 I N 3.602 124.153 120.570 -0.030 0.000 2.502 275 I HA 0.214 4.350 4.170 -0.056 0.000 0.276 275 I C -0.187 175.893 176.117 -0.062 0.000 1.057 275 I CA -0.343 60.926 61.300 -0.052 0.000 1.163 275 I CB 0.493 38.452 38.000 -0.068 0.000 1.288 275 I HN 0.173 nan 8.210 nan 0.000 0.479 276 M N 4.198 123.722 119.600 -0.126 0.000 2.573 276 M HA 0.426 4.872 4.480 -0.056 0.000 0.309 276 M C 0.875 177.128 176.300 -0.078 0.000 1.202 276 M CA -0.249 54.962 55.300 -0.148 0.000 0.975 276 M CB 0.975 33.327 32.600 -0.413 0.000 1.600 276 M HN 0.278 nan 8.290 nan 0.000 0.479 277 E N -1.224 118.965 120.200 -0.018 0.000 3.628 277 E HA -0.118 4.198 4.350 -0.056 0.000 0.309 277 E C -0.822 175.799 176.600 0.034 0.000 0.839 277 E CA 0.322 56.739 56.400 0.029 0.000 1.123 277 E CB -2.244 27.488 29.700 0.054 0.000 1.568 277 E HN 0.518 nan 8.360 nan 0.000 0.440 278 V N 2.224 122.151 119.914 0.023 0.000 2.439 278 V HA 0.161 4.247 4.120 -0.056 0.000 0.271 278 V C 0.851 176.963 176.094 0.029 0.000 1.040 278 V CA -0.067 62.248 62.300 0.024 0.000 1.002 278 V CB 1.097 32.928 31.823 0.013 0.000 1.000 278 V HN 0.145 nan 8.190 nan 0.000 0.477 279 N N 7.334 126.052 118.700 0.030 0.000 2.776 279 N HA 0.342 5.048 4.740 -0.056 0.000 0.245 279 N C -2.073 173.451 175.510 0.023 0.000 1.121 279 N CA -1.916 51.150 53.050 0.027 0.000 0.852 279 N CB 2.186 40.690 38.487 0.027 0.000 1.142 279 N HN 0.212 nan 8.380 nan 0.000 0.514 280 P HA -0.087 nan 4.420 nan 0.000 0.222 280 P C 0.845 178.154 177.300 0.016 0.000 1.142 280 P CA 1.361 64.472 63.100 0.018 0.000 0.788 280 P CB 0.161 31.871 31.700 0.017 0.000 0.767 281 T N -4.979 109.584 114.554 0.015 0.000 3.122 281 T HA 0.191 4.507 4.350 -0.056 0.000 0.250 281 T C 1.005 175.712 174.700 0.012 0.000 1.067 281 T CA 0.127 62.234 62.100 0.012 0.000 0.966 281 T CB -0.625 68.249 68.868 0.010 0.000 1.002 281 T HN 0.071 nan 8.240 nan 0.000 0.542 282 L N 0.770 122.002 121.223 0.015 0.000 2.959 282 L HA 0.438 4.744 4.340 -0.056 0.000 0.259 282 L C 1.232 178.111 176.870 0.015 0.000 1.185 282 L CA -0.605 54.244 54.840 0.015 0.000 0.998 282 L CB 0.440 42.510 42.059 0.019 0.000 1.337 282 L HN 0.366 nan 8.230 nan 0.000 0.555 283 G N 0.086 108.894 108.800 0.014 0.000 2.530 283 G HA2 0.121 4.048 3.960 -0.056 0.000 0.313 283 G HA3 0.121 4.048 3.960 -0.056 0.000 0.313 283 G C 0.756 175.661 174.900 0.007 0.000 0.971 283 G CA -0.321 44.786 45.100 0.011 0.000 1.237 283 G HN 0.141 nan 8.290 nan 0.000 0.446 284 K N 0.467 120.870 120.400 0.005 0.000 2.184 284 K HA -0.197 4.089 4.320 -0.056 0.000 0.210 284 K C 1.462 178.062 176.600 0.001 0.000 1.048 284 K CA 1.990 58.278 56.287 0.002 0.000 0.931 284 K CB -0.142 32.358 32.500 -0.000 0.000 0.718 284 K HN 0.664 nan 8.250 nan 0.000 0.465 285 T N -4.551 110.004 114.554 0.000 0.000 2.896 285 T HA 0.276 4.592 4.350 -0.056 0.000 0.297 285 T C -2.557 172.144 174.700 0.001 0.000 1.108 285 T CA -2.009 60.091 62.100 -0.000 0.000 1.004 285 T CB 2.162 71.028 68.868 -0.003 0.000 1.159 285 T HN -0.311 nan 8.240 nan 0.000 0.499 286 P HA -0.142 nan 4.420 nan 0.000 0.217 286 P C 1.422 178.724 177.300 0.003 0.000 1.148 286 P CA 1.199 64.301 63.100 0.003 0.000 0.828 286 P CB 0.165 31.866 31.700 0.002 0.000 0.783 287 E N 0.692 120.891 120.200 -0.000 0.000 2.058 287 E HA -0.235 4.081 4.350 -0.056 0.000 0.194 287 E C 1.799 178.399 176.600 0.001 0.000 0.997 287 E CA 1.673 58.072 56.400 -0.002 0.000 0.801 287 E CB -0.814 28.881 29.700 -0.007 0.000 0.746 287 E HN 0.290 nan 8.360 nan 0.000 0.450 288 E N -0.024 120.177 120.200 0.001 0.000 2.058 288 E HA -0.165 4.151 4.350 -0.056 0.000 0.194 288 E C 2.289 178.898 176.600 0.015 0.000 0.997 288 E CA 1.548 57.951 56.400 0.005 0.000 0.801 288 E CB -0.211 29.491 29.700 0.004 0.000 0.746 288 E HN 0.201 nan 8.360 nan 0.000 0.450 289 V N 1.424 121.347 119.914 0.014 0.000 2.223 289 V HA -0.266 3.820 4.120 -0.056 0.000 0.244 289 V C 2.476 178.581 176.094 0.019 0.000 1.045 289 V CA 2.300 64.611 62.300 0.018 0.000 1.000 289 V CB -0.941 30.890 31.823 0.014 0.000 0.635 289 V HN 0.309 nan 8.190 nan 0.000 0.445 290 T N -0.657 113.906 114.554 0.015 0.000 2.680 290 T HA -0.322 3.995 4.350 -0.056 0.000 0.268 290 T C 2.072 176.785 174.700 0.022 0.000 1.033 290 T CA 2.133 64.242 62.100 0.015 0.000 1.152 290 T CB -0.335 68.538 68.868 0.009 0.000 0.859 290 T HN 0.339 nan 8.240 nan 0.000 0.452 291 R N -0.060 120.455 120.500 0.024 0.000 2.081 291 R HA -0.099 4.207 4.340 -0.056 0.000 0.235 291 R C 2.513 178.852 176.300 0.066 0.000 1.131 291 R CA 1.678 57.802 56.100 0.040 0.000 0.960 291 R CB -0.392 29.928 30.300 0.034 0.000 0.856 291 R HN 0.340 nan 8.270 nan 0.000 0.436 292 T N 0.114 114.701 114.554 0.056 0.000 2.812 292 T HA -0.065 4.251 4.350 -0.056 0.000 0.264 292 T C 1.798 176.522 174.700 0.039 0.000 1.042 292 T CA 1.193 63.329 62.100 0.060 0.000 1.140 292 T CB -0.047 68.849 68.868 0.047 0.000 0.870 292 T HN 0.012 nan 8.240 nan 0.000 0.445 293 V N 2.246 122.176 119.914 0.028 0.000 2.358 293 V HA -0.146 3.940 4.120 -0.056 0.000 0.246 293 V C 2.386 178.490 176.094 0.017 0.000 1.047 293 V CA 1.476 63.785 62.300 0.015 0.000 1.035 293 V CB -0.628 31.203 31.823 0.013 0.000 0.658 293 V HN 0.395 nan 8.190 nan 0.000 0.452 294 N N 0.010 118.730 118.700 0.032 0.000 2.058 294 N HA -0.168 4.538 4.740 -0.056 0.000 0.191 294 N C 2.044 177.599 175.510 0.075 0.000 1.037 294 N CA 2.040 55.117 53.050 0.044 0.000 0.848 294 N CB -0.778 37.733 38.487 0.040 0.000 1.021 294 N HN 0.480 nan 8.380 nan 0.000 0.422 295 T N -0.522 114.103 114.554 0.118 0.000 2.962 295 T HA 0.046 4.362 4.350 -0.056 0.000 0.270 295 T C 1.701 176.385 174.700 -0.026 0.000 1.088 295 T CA 1.268 63.471 62.100 0.172 0.000 1.127 295 T CB -0.233 68.799 68.868 0.274 0.000 0.883 295 T HN 0.234 nan 8.240 nan 0.000 0.493 296 A N 0.333 123.124 122.820 -0.048 0.000 1.929 296 A HA 0.126 4.412 4.320 -0.056 0.000 0.216 296 A C 2.528 180.039 177.584 -0.122 0.000 1.176 296 A CA 1.368 53.327 52.037 -0.132 0.000 0.628 296 A CB -0.757 18.191 19.000 -0.085 0.000 0.816 296 A HN 0.438 nan 8.150 nan 0.000 0.444 297 V N -0.128 119.751 119.914 -0.058 0.000 2.358 297 V HA -0.201 3.885 4.120 -0.056 0.000 0.246 297 V C 3.020 179.079 176.094 -0.058 0.000 1.047 297 V CA 1.780 64.055 62.300 -0.043 0.000 1.035 297 V CB -1.030 30.787 31.823 -0.010 0.000 0.658 297 V HN 0.587 nan 8.190 nan 0.000 0.452 298 A N -0.392 122.397 122.820 -0.051 0.000 1.972 298 A HA -0.120 4.166 4.320 -0.056 0.000 0.219 298 A C 2.185 179.672 177.584 -0.163 0.000 1.169 298 A CA 1.524 53.519 52.037 -0.071 0.000 0.635 298 A CB -0.442 18.551 19.000 -0.011 0.000 0.810 298 A HN 0.518 nan 8.150 nan 0.000 0.446 299 L N -1.042 120.041 121.223 -0.233 0.000 2.109 299 L HA -0.116 4.190 4.340 -0.056 0.000 0.207 299 L C 2.704 179.420 176.870 -0.255 0.000 1.086 299 L CA 1.625 56.277 54.840 -0.314 0.000 0.760 299 L CB -0.745 40.980 42.059 -0.556 0.000 0.910 299 L HN 0.317 nan 8.230 nan 0.000 0.437 300 T N 0.161 114.596 114.554 -0.198 0.000 2.812 300 T HA -0.088 4.228 4.350 -0.056 0.000 0.264 300 T C 1.969 176.610 174.700 -0.098 0.000 1.042 300 T CA 1.018 63.033 62.100 -0.143 0.000 1.140 300 T CB -0.136 68.710 68.868 -0.037 0.000 0.870 300 T HN 0.170 nan 8.240 nan 0.000 0.445 301 L N 0.688 121.876 121.223 -0.058 0.000 2.141 301 L HA -0.031 4.275 4.340 -0.056 0.000 0.209 301 L C 2.794 179.602 176.870 -0.104 0.000 1.094 301 L CA 0.759 55.588 54.840 -0.018 0.000 0.763 301 L CB -0.422 41.625 42.059 -0.020 0.000 0.908 301 L HN 0.248 nan 8.230 nan 0.000 0.437 302 S N -1.158 114.444 115.700 -0.165 0.000 2.406 302 S HA -0.156 4.280 4.470 -0.056 0.000 0.228 302 S C 1.950 176.392 174.600 -0.263 0.000 1.020 302 S CA 0.841 58.926 58.200 -0.192 0.000 0.965 302 S CB -0.218 62.883 63.200 -0.164 0.000 0.798 302 S HN 0.512 nan 8.310 nan 0.000 0.488 303 C N 0.845 119.913 119.300 -0.386 0.000 2.491 303 C HA 0.199 4.625 4.460 -0.056 0.000 0.277 303 C C 0.727 175.251 174.990 -0.778 0.000 1.455 303 C CA 0.091 58.757 59.018 -0.587 0.000 1.758 303 C CB -1.687 25.530 27.740 -0.871 0.000 1.745 303 C HN 0.588 nan 8.230 nan 0.000 0.558 304 F N -0.414 119.398 119.950 -0.231 0.000 2.835 304 F HA 0.447 4.940 4.527 -0.056 0.000 0.342 304 F C 1.351 176.926 175.800 -0.375 0.000 1.202 304 F CA 0.320 58.157 58.000 -0.271 0.000 1.240 304 F CB -0.181 38.594 39.000 -0.375 0.000 1.005 304 F HN 0.164 nan 8.300 nan 0.000 0.507 305 G N -0.417 107.904 108.800 -0.799 0.000 2.391 305 G HA2 -0.238 3.688 3.960 -0.056 0.000 0.204 305 G HA3 -0.238 3.688 3.960 -0.056 0.000 0.204 305 G C 0.457 175.146 174.900 -0.352 0.000 1.012 305 G CA -0.231 44.388 45.100 -0.801 0.000 0.651 305 G HN 0.145 nan 8.290 nan 0.000 0.494 306 T N 3.679 118.115 114.554 -0.197 0.000 2.759 306 T HA 0.405 4.721 4.350 -0.056 0.000 0.273 306 T C 0.491 175.133 174.700 -0.097 0.000 0.938 306 T CA 0.698 62.736 62.100 -0.104 0.000 1.197 306 T CB 0.434 69.265 68.868 -0.062 0.000 0.887 306 T HN 0.448 nan 8.240 nan 0.000 0.540 307 K N 2.274 122.637 120.400 -0.062 0.000 2.090 307 K HA 0.385 4.671 4.320 -0.056 0.000 0.249 307 K C 1.223 177.821 176.600 -0.002 0.000 0.995 307 K CA -0.937 55.336 56.287 -0.024 0.000 0.914 307 K CB 1.258 33.763 32.500 0.010 0.000 1.057 307 K HN 0.344 nan 8.250 nan 0.000 0.462 308 R N 1.000 121.509 120.500 0.014 0.000 2.275 308 R HA -0.085 4.221 4.340 -0.056 0.000 0.199 308 R C 1.520 177.839 176.300 0.031 0.000 0.989 308 R CA 0.863 56.979 56.100 0.026 0.000 1.016 308 R CB 0.140 30.462 30.300 0.037 0.000 0.918 308 R HN 0.708 nan 8.270 nan 0.000 0.473 309 E N -0.214 120.006 120.200 0.034 0.000 2.371 309 E HA 0.119 4.435 4.350 -0.056 0.000 0.194 309 E C 0.651 177.268 176.600 0.029 0.000 1.012 309 E CA 0.492 56.913 56.400 0.035 0.000 0.860 309 E CB 0.416 30.142 29.700 0.044 0.000 0.811 309 E HN 0.154 nan 8.360 nan 0.000 0.502 310 G N -0.086 108.730 108.800 0.027 0.000 2.354 310 G HA2 0.021 3.947 3.960 -0.056 0.000 0.582 310 G HA3 0.021 3.947 3.960 -0.056 0.000 0.582 310 G C -1.696 173.224 174.900 0.033 0.000 1.316 310 G CA -0.599 44.515 45.100 0.023 0.000 0.995 310 G HN 0.170 nan 8.290 nan 0.000 0.573 311 N N 0.307 119.027 118.700 0.034 0.000 2.578 311 N HA 0.459 5.165 4.740 -0.056 0.000 0.282 311 N C -1.018 174.528 175.510 0.061 0.000 1.119 311 N CA -0.841 52.226 53.050 0.029 0.000 0.948 311 N CB 1.292 39.780 38.487 0.002 0.000 1.546 311 N HN 0.828 nan 8.380 nan 0.000 0.525 312 H N 0.675 119.735 119.070 -0.017 0.000 2.589 312 H HA 0.400 4.923 4.556 -0.056 0.000 0.335 312 H C -0.615 174.794 175.328 0.136 0.000 1.019 312 H CA -0.746 55.301 56.048 -0.002 0.000 1.213 312 H CB 1.217 30.900 29.762 -0.131 0.000 1.472 312 H HN 0.333 nan 8.280 nan 0.000 0.508 313 K N 4.133 124.672 120.400 0.233 0.000 2.561 313 K HA 0.055 4.341 4.320 -0.056 0.000 0.280 313 K C -2.251 174.418 176.600 0.115 0.000 0.975 313 K CA -0.765 55.599 56.287 0.129 0.000 1.024 313 K CB 0.283 32.875 32.500 0.154 0.000 0.883 313 K HN 0.425 nan 8.250 nan 0.000 0.496 314 P HA 0.020 nan 4.420 nan 0.000 0.275 314 P C -1.020 176.305 177.300 0.041 0.000 1.266 314 P CA -0.071 63.040 63.100 0.018 0.000 0.793 314 P CB 0.380 32.067 31.700 -0.022 0.000 1.074 315 E N -2.648 117.577 120.200 0.042 0.000 2.450 315 E HA -0.200 4.116 4.350 -0.056 0.000 0.244 315 E C -0.693 175.904 176.600 -0.005 0.000 1.226 315 E CA 0.699 57.111 56.400 0.019 0.000 0.720 315 E CB -2.342 27.358 29.700 -0.001 0.000 1.254 315 E HN 0.357 nan 8.360 nan 0.000 0.399 316 T N 0.760 115.321 114.554 0.010 0.000 2.840 316 T HA 0.284 4.600 4.350 -0.056 0.000 0.287 316 T C -0.835 173.799 174.700 -0.109 0.000 0.991 316 T CA -0.784 61.239 62.100 -0.128 0.000 0.964 316 T CB 1.544 70.242 68.868 -0.283 0.000 0.954 316 T HN 0.132 nan 8.240 nan 0.000 0.438 317 D N 1.656 121.973 120.400 -0.139 0.000 2.443 317 D HA 0.223 4.829 4.640 -0.056 0.000 0.221 317 D C -0.003 176.246 176.300 -0.086 0.000 1.097 317 D CA -0.516 53.460 54.000 -0.040 0.000 0.865 317 D CB 0.298 41.087 40.800 -0.017 0.000 1.034 317 D HN 0.518 nan 8.370 nan 0.000 0.511 318 Y N 2.710 123.009 120.300 -0.002 0.000 2.584 318 Y HA 0.160 4.676 4.550 -0.057 0.000 0.317 318 Y C 0.382 176.274 175.900 -0.013 0.000 1.208 318 Y CA 0.045 58.141 58.100 -0.007 0.000 1.299 318 Y CB -0.125 38.325 38.460 -0.017 0.000 1.047 318 Y HN 0.268 nan 8.280 nan 0.000 0.506 319 L N 0.000 121.280 121.223 0.095 0.000 2.949 319 L HA 0.000 4.306 4.340 -0.056 0.000 0.249 319 L CA 0.000 54.874 54.840 0.056 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502