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 1p8m_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTEINTPLTT SSGNLHGQPV 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 0.000 176.764 176.600 0.274 0.000 0.988 6 K CA 0.000 56.411 56.287 0.206 0.000 0.838 6 K CB 0.000 32.707 32.500 0.345 0.000 1.064 7 P HA 0.385 nan 4.420 nan 0.000 0.286 7 P C -0.763 176.544 177.300 0.012 0.000 1.269 7 P CA -0.458 62.689 63.100 0.078 0.000 0.787 7 P CB 0.548 32.279 31.700 0.053 0.000 0.920 8 I N 2.664 123.194 120.570 -0.066 0.000 2.509 8 I HA 0.385 4.511 4.170 -0.074 0.000 0.293 8 I C 0.225 176.281 176.117 -0.101 0.000 1.020 8 I CA -0.779 60.417 61.300 -0.173 0.000 1.088 8 I CB 1.699 39.446 38.000 -0.423 0.000 1.267 8 I HN 0.360 nan 8.210 nan 0.000 0.430 9 E N 5.491 125.649 120.200 -0.069 0.000 2.220 9 E HA 0.490 4.796 4.350 -0.074 0.000 0.256 9 E C -1.291 175.292 176.600 -0.028 0.000 0.881 9 E CA -0.586 55.798 56.400 -0.026 0.000 0.766 9 E CB 1.240 30.945 29.700 0.008 0.000 1.187 9 E HN 0.337 nan 8.360 nan 0.000 0.419 10 I N 5.119 125.676 120.570 -0.021 0.000 2.529 10 I HA 0.245 4.371 4.170 -0.074 0.000 0.284 10 I C -0.242 175.875 176.117 0.001 0.000 1.082 10 I CA 0.159 61.452 61.300 -0.013 0.000 1.406 10 I CB 0.880 38.872 38.000 -0.013 0.000 1.405 10 I HN 0.547 nan 8.210 nan 0.000 0.548 11 I N 5.422 125.978 120.570 -0.022 0.000 2.500 11 I HA 0.414 4.539 4.170 -0.074 0.000 0.286 11 I C 0.318 176.431 176.117 -0.007 0.000 1.063 11 I CA -0.471 60.787 61.300 -0.069 0.000 1.062 11 I CB 1.776 39.684 38.000 -0.153 0.000 1.223 11 I HN 0.646 nan 8.210 nan 0.000 0.435 12 G N 4.291 113.100 108.800 0.016 0.000 2.372 12 G HA2 0.624 4.539 3.960 -0.074 0.000 0.283 12 G HA3 0.624 4.539 3.960 -0.074 0.000 0.283 12 G C -0.385 174.578 174.900 0.104 0.000 1.177 12 G CA -0.373 44.761 45.100 0.055 0.000 0.842 12 G HN 0.728 nan 8.290 nan 0.000 0.503 13 A N 4.175 127.109 122.820 0.189 0.000 2.842 13 A HA 0.652 4.927 4.320 -0.074 0.000 0.339 13 A C -2.241 175.598 177.584 0.424 0.000 1.177 13 A CA -1.314 50.957 52.037 0.389 0.000 0.797 13 A CB 1.437 20.637 19.000 0.332 0.000 1.094 13 A HN 0.363 nan 8.150 nan 0.000 0.474 14 P HA 0.019 nan 4.420 nan 0.000 0.271 14 P C -0.679 176.867 177.300 0.410 0.000 1.601 14 P CA 0.746 64.052 63.100 0.344 0.000 0.856 14 P CB -0.792 31.065 31.700 0.262 0.000 1.820 15 F N 0.883 120.926 119.950 0.155 0.000 2.450 15 F HA 0.378 4.851 4.527 -0.089 0.000 0.332 15 F C 1.228 177.027 175.800 -0.002 0.000 1.093 15 F CA -0.197 57.798 58.000 -0.009 0.000 1.003 15 F CB 1.525 40.352 39.000 -0.289 0.000 1.151 15 F HN -0.115 nan 8.300 nan 0.000 0.474 16 S N 1.703 116.863 115.700 -0.900 0.000 2.744 16 S HA 0.143 4.568 4.470 -0.074 0.000 0.265 16 S C 0.990 175.203 174.600 -0.646 0.000 1.065 16 S CA -0.384 57.487 58.200 -0.547 0.000 1.191 16 S CB -0.031 63.000 63.200 -0.282 0.000 1.150 16 S HN 0.571 nan 8.310 nan 0.000 0.646 17 K N 2.234 121.925 120.400 -1.182 0.000 2.519 17 K HA 0.198 4.473 4.320 -0.074 0.000 0.196 17 K C 1.779 178.316 176.600 -0.103 0.000 1.041 17 K CA 0.941 56.920 56.287 -0.513 0.000 0.954 17 K CB -0.826 31.490 32.500 -0.308 0.000 0.774 17 K HN 0.563 nan 8.250 nan 0.000 0.480 18 G N 0.272 109.078 108.800 0.010 0.000 2.598 18 G HA2 -0.145 3.771 3.960 -0.074 0.000 0.215 18 G HA3 -0.145 3.771 3.960 -0.074 0.000 0.215 18 G C 0.128 175.052 174.900 0.041 0.000 1.131 18 G CA 0.460 45.681 45.100 0.203 0.000 0.785 18 G HN 0.432 nan 8.290 nan 0.000 0.539 19 Q N -1.947 117.760 119.800 -0.155 0.000 2.590 19 Q HA 0.454 4.749 4.340 -0.074 0.000 0.295 19 Q C -2.454 173.431 176.000 -0.192 0.000 0.973 19 Q CA -1.586 54.031 55.803 -0.311 0.000 0.768 19 Q CB 1.389 29.608 28.738 -0.865 0.000 1.479 19 Q HN -0.091 nan 8.270 nan 0.000 0.419 20 P HA -0.123 nan 4.420 nan 0.000 0.221 20 P C -0.484 176.765 177.300 -0.085 0.000 1.150 20 P CA 0.894 63.942 63.100 -0.087 0.000 0.800 20 P CB 0.318 31.989 31.700 -0.049 0.000 0.787 21 R N 1.017 121.458 120.500 -0.100 0.000 2.242 21 R HA 0.407 4.702 4.340 -0.074 0.000 0.334 21 R C 0.942 177.196 176.300 -0.077 0.000 1.071 21 R CA -0.305 55.752 56.100 -0.071 0.000 0.922 21 R CB 0.413 30.680 30.300 -0.055 0.000 1.023 21 R HN 0.075 nan 8.270 nan 0.000 0.458 22 G N 0.537 109.300 108.800 -0.062 0.000 2.527 22 G HA2 0.384 4.300 3.960 -0.074 0.000 0.248 22 G HA3 0.384 4.300 3.960 -0.074 0.000 0.248 22 G C 0.791 175.666 174.900 -0.042 0.000 1.231 22 G CA 0.416 45.478 45.100 -0.062 0.000 0.838 22 G HN 0.700 nan 8.290 nan 0.000 0.570 23 G N -0.824 107.953 108.800 -0.038 0.000 2.905 23 G HA2 -0.166 3.749 3.960 -0.074 0.000 0.196 23 G HA3 -0.166 3.749 3.960 -0.074 0.000 0.196 23 G C 1.411 176.307 174.900 -0.007 0.000 1.044 23 G CA 0.764 45.854 45.100 -0.017 0.000 0.778 23 G HN 1.614 nan 8.290 nan 0.000 0.474 24 V N 1.441 121.346 119.914 -0.015 0.000 2.720 24 V HA -0.039 4.036 4.120 -0.074 0.000 0.256 24 V C 2.581 178.691 176.094 0.027 0.000 1.082 24 V CA 2.516 64.821 62.300 0.009 0.000 1.101 24 V CB -0.598 31.231 31.823 0.010 0.000 0.693 24 V HN 0.688 nan 8.190 nan 0.000 0.479 25 E N 2.117 122.325 120.200 0.013 0.000 2.204 25 E HA -0.261 4.044 4.350 -0.074 0.000 0.195 25 E C 1.793 178.427 176.600 0.057 0.000 0.990 25 E CA 1.466 57.897 56.400 0.051 0.000 0.821 25 E CB -0.434 29.286 29.700 0.033 0.000 0.750 25 E HN 0.676 nan 8.360 nan 0.000 0.477 26 K N 0.687 121.107 120.400 0.034 0.000 2.486 26 K HA 0.069 4.345 4.320 -0.074 0.000 0.194 26 K C 2.012 178.632 176.600 0.033 0.000 1.033 26 K CA 0.471 56.776 56.287 0.031 0.000 1.004 26 K CB -0.052 32.460 32.500 0.019 0.000 0.798 26 K HN 0.273 nan 8.250 nan 0.000 0.495 27 G N 2.920 111.744 108.800 0.040 0.000 2.514 27 G HA2 -0.215 3.700 3.960 -0.074 0.000 0.217 27 G HA3 -0.215 3.700 3.960 -0.074 0.000 0.217 27 G C -1.018 173.904 174.900 0.037 0.000 1.198 27 G CA 0.657 45.780 45.100 0.038 0.000 0.780 27 G HN 0.222 nan 8.290 nan 0.000 0.565 28 P HA -0.052 nan 4.420 nan 0.000 0.216 28 P C 2.183 179.501 177.300 0.031 0.000 1.150 28 P CA 2.000 65.126 63.100 0.043 0.000 0.837 28 P CB -0.145 31.590 31.700 0.059 0.000 0.786 29 A N 0.113 122.951 122.820 0.030 0.000 1.877 29 A HA -0.127 4.148 4.320 -0.074 0.000 0.216 29 A C 2.354 179.949 177.584 0.017 0.000 1.186 29 A CA 2.190 54.241 52.037 0.022 0.000 0.620 29 A CB -1.670 17.343 19.000 0.021 0.000 0.822 29 A HN 0.186 nan 8.150 nan 0.000 0.443 30 A N -0.281 122.551 122.820 0.018 0.000 1.908 30 A HA -0.094 4.181 4.320 -0.074 0.000 0.218 30 A C 2.171 179.763 177.584 0.013 0.000 1.181 30 A CA 1.637 53.683 52.037 0.015 0.000 0.627 30 A CB -0.631 18.380 19.000 0.017 0.000 0.818 30 A HN 0.492 nan 8.150 nan 0.000 0.445 31 L N -1.421 119.810 121.223 0.013 0.000 2.093 31 L HA -0.133 4.162 4.340 -0.074 0.000 0.208 31 L C 2.877 179.752 176.870 0.007 0.000 1.085 31 L CA 1.119 55.964 54.840 0.009 0.000 0.755 31 L CB -0.452 41.612 42.059 0.007 0.000 0.904 31 L HN 0.347 nan 8.230 nan 0.000 0.435 32 R N 0.051 120.556 120.500 0.009 0.000 2.073 32 R HA -0.139 4.156 4.340 -0.074 0.000 0.229 32 R C 2.278 178.581 176.300 0.005 0.000 1.120 32 R CA 0.853 56.956 56.100 0.006 0.000 0.967 32 R CB -0.209 30.096 30.300 0.007 0.000 0.862 32 R HN 0.048 nan 8.270 nan 0.000 0.436 33 K N 1.320 121.724 120.400 0.007 0.000 2.089 33 K HA -0.131 4.144 4.320 -0.074 0.000 0.210 33 K C 1.625 178.229 176.600 0.006 0.000 1.048 33 K CA 1.813 58.104 56.287 0.006 0.000 0.926 33 K CB -0.331 32.174 32.500 0.008 0.000 0.714 33 K HN 0.182 nan 8.250 nan 0.000 0.448 34 A N -0.902 121.923 122.820 0.007 0.000 2.235 34 A HA 0.257 4.532 4.320 -0.074 0.000 0.208 34 A C 1.216 178.803 177.584 0.006 0.000 1.172 34 A CA 0.878 52.919 52.037 0.008 0.000 0.786 34 A CB -0.671 18.335 19.000 0.010 0.000 0.804 34 A HN 0.537 nan 8.150 nan 0.000 0.479 35 G N -1.456 107.346 108.800 0.003 0.000 2.132 35 G HA2 -0.234 3.681 3.960 -0.074 0.000 0.228 35 G HA3 -0.234 3.681 3.960 -0.074 0.000 0.228 35 G C 0.674 175.573 174.900 -0.001 0.000 1.000 35 G CA 0.496 45.597 45.100 0.001 0.000 0.693 35 G HN 0.822 nan 8.290 nan 0.000 0.515 36 L N 0.623 121.845 121.223 -0.002 0.000 1.990 36 L HA -0.056 4.240 4.340 -0.074 0.000 0.213 36 L C 2.843 179.704 176.870 -0.017 0.000 1.072 36 L CA 3.037 57.874 54.840 -0.005 0.000 0.755 36 L CB -0.808 41.248 42.059 -0.004 0.000 0.889 36 L HN 0.369 nan 8.230 nan 0.000 0.432 37 V N -0.571 119.331 119.914 -0.019 0.000 2.490 37 V HA -0.255 3.820 4.120 -0.074 0.000 0.250 37 V C 2.553 178.629 176.094 -0.029 0.000 1.061 37 V CA 1.805 64.086 62.300 -0.031 0.000 1.064 37 V CB -0.716 31.093 31.823 -0.023 0.000 0.670 37 V HN 0.441 nan 8.190 nan 0.000 0.461 38 E N 0.293 120.482 120.200 -0.017 0.000 2.028 38 E HA -0.127 4.178 4.350 -0.074 0.000 0.190 38 E C 2.268 178.861 176.600 -0.012 0.000 0.984 38 E CA 1.040 57.432 56.400 -0.013 0.000 0.800 38 E CB -0.253 29.444 29.700 -0.006 0.000 0.758 38 E HN 0.524 nan 8.360 nan 0.000 0.448 39 K N 0.251 120.646 120.400 -0.009 0.000 2.044 39 K HA -0.134 4.142 4.320 -0.074 0.000 0.210 39 K C 2.108 178.702 176.600 -0.010 0.000 1.049 39 K CA 1.160 57.445 56.287 -0.003 0.000 0.927 39 K CB -0.298 32.204 32.500 0.002 0.000 0.713 39 K HN 0.110 nan 8.250 nan 0.000 0.443 40 L N 1.023 122.229 121.223 -0.029 0.000 2.191 40 L HA -0.197 4.098 4.340 -0.074 0.000 0.212 40 L C 2.127 178.965 176.870 -0.052 0.000 1.103 40 L CA 1.219 56.020 54.840 -0.064 0.000 0.769 40 L CB -0.245 41.727 42.059 -0.144 0.000 0.908 40 L HN 0.150 nan 8.230 nan 0.000 0.438 41 K N -0.079 120.300 120.400 -0.035 0.000 2.288 41 K HA -0.119 4.156 4.320 -0.074 0.000 0.201 41 K C 1.622 178.220 176.600 -0.003 0.000 1.048 41 K CA 0.750 57.025 56.287 -0.020 0.000 0.956 41 K CB 0.080 32.569 32.500 -0.018 0.000 0.746 41 K HN 0.366 nan 8.250 nan 0.000 0.461 42 E N 0.557 120.758 120.200 0.001 0.000 2.482 42 E HA -0.059 4.246 4.350 -0.074 0.000 0.196 42 E C 0.600 177.210 176.600 0.016 0.000 1.047 42 E CA 0.478 56.884 56.400 0.010 0.000 0.869 42 E CB 0.184 29.891 29.700 0.012 0.000 0.836 42 E HN 0.327 nan 8.360 nan 0.000 0.520 43 T N -1.201 113.369 114.554 0.026 0.000 2.824 43 T HA 0.057 4.363 4.350 -0.074 0.000 0.277 43 T C 1.062 175.781 174.700 0.032 0.000 0.975 43 T CA -0.674 61.455 62.100 0.049 0.000 0.966 43 T CB 1.234 70.178 68.868 0.127 0.000 1.054 43 T HN 0.131 nan 8.240 nan 0.000 0.533 44 E N -0.831 119.360 120.200 -0.014 0.000 2.516 44 E HA -0.010 4.295 4.350 -0.074 0.000 0.199 44 E C -0.666 175.822 176.600 -0.185 0.000 1.069 44 E CA 0.128 56.458 56.400 -0.116 0.000 0.876 44 E CB -0.403 29.185 29.700 -0.186 0.000 0.843 44 E HN 0.661 nan 8.360 nan 0.000 0.530 45 Y N 0.940 121.225 120.300 -0.025 0.000 2.403 45 Y HA 0.277 4.783 4.550 -0.073 0.000 0.323 45 Y C 0.631 176.488 175.900 -0.072 0.000 1.226 45 Y CA -1.143 56.926 58.100 -0.053 0.000 1.235 45 Y CB 0.970 39.355 38.460 -0.125 0.000 1.248 45 Y HN -0.097 nan 8.280 nan 0.000 0.489 46 N N 1.009 119.784 118.700 0.124 0.000 2.434 46 N HA 0.349 5.044 4.740 -0.074 0.000 0.272 46 N C -1.533 173.978 175.510 0.002 0.000 1.040 46 N CA -0.096 52.979 53.050 0.041 0.000 0.956 46 N CB 1.425 39.933 38.487 0.035 0.000 1.108 46 N HN 0.247 nan 8.380 nan 0.000 0.481 47 V N 3.235 123.132 119.914 -0.029 0.000 2.459 47 V HA 0.475 4.550 4.120 -0.074 0.000 0.295 47 V C 0.294 176.363 176.094 -0.041 0.000 1.029 47 V CA -0.736 61.525 62.300 -0.066 0.000 0.874 47 V CB 1.937 33.705 31.823 -0.092 0.000 0.985 47 V HN 0.540 nan 8.190 nan 0.000 0.438 48 R N 2.376 122.854 120.500 -0.038 0.000 2.532 48 R HA 0.353 4.648 4.340 -0.074 0.000 0.297 48 R C -1.540 174.759 176.300 -0.002 0.000 0.984 48 R CA -0.571 55.520 56.100 -0.015 0.000 0.884 48 R CB 1.711 32.010 30.300 -0.001 0.000 1.182 48 R HN 0.769 nan 8.270 nan 0.000 0.442 49 D N 2.992 123.394 120.400 0.003 0.000 2.500 49 D HA 0.024 4.619 4.640 -0.074 0.000 0.219 49 D C 1.079 177.415 176.300 0.059 0.000 1.137 49 D CA -0.075 53.939 54.000 0.023 0.000 0.946 49 D CB 0.338 41.141 40.800 0.005 0.000 1.022 49 D HN 0.595 nan 8.370 nan 0.000 0.518 50 H N 3.532 122.585 119.070 -0.029 0.000 2.466 50 H HA -0.111 4.402 4.556 -0.073 0.000 0.297 50 H C 0.894 176.202 175.328 -0.033 0.000 1.113 50 H CA 1.874 57.905 56.048 -0.029 0.000 1.273 50 H CB 0.192 29.939 29.762 -0.026 0.000 1.371 50 H HN 0.619 nan 8.280 nan 0.000 0.528 51 G N 0.286 109.190 108.800 0.173 0.000 2.610 51 G HA2 -0.187 3.728 3.960 -0.074 0.000 0.304 51 G HA3 -0.187 3.728 3.960 -0.074 0.000 0.304 51 G C -1.472 173.496 174.900 0.112 0.000 1.309 51 G CA -0.100 45.062 45.100 0.104 0.000 0.906 51 G HN 0.382 nan 8.290 nan 0.000 0.521 52 D N 0.320 120.746 120.400 0.043 0.000 2.175 52 D HA 0.561 5.157 4.640 -0.074 0.000 0.248 52 D C 0.852 177.107 176.300 -0.075 0.000 1.047 52 D CA -0.226 53.772 54.000 -0.004 0.000 0.883 52 D CB 1.336 42.132 40.800 -0.007 0.000 1.180 52 D HN 0.514 nan 8.370 nan 0.000 0.438 53 L N 1.098 122.202 121.223 -0.199 0.000 2.397 53 L HA 0.430 4.725 4.340 -0.074 0.000 0.271 53 L C 0.594 177.074 176.870 -0.650 0.000 1.148 53 L CA -0.717 53.869 54.840 -0.424 0.000 0.825 53 L CB 0.757 42.443 42.059 -0.621 0.000 1.117 53 L HN 0.315 nan 8.230 nan 0.000 0.456 54 A N 3.685 126.214 122.820 -0.485 0.000 2.252 54 A HA 0.624 4.900 4.320 -0.074 0.000 0.309 54 A C -0.843 176.503 177.584 -0.397 0.000 1.285 54 A CA -0.368 51.461 52.037 -0.348 0.000 0.900 54 A CB -0.087 18.823 19.000 -0.150 0.000 1.157 54 A HN 0.447 nan 8.150 nan 0.000 0.536 55 F N 2.568 122.551 119.950 0.056 0.000 2.410 55 F HA 0.391 4.880 4.527 -0.063 0.000 0.349 55 F C 0.670 176.503 175.800 0.055 0.000 1.117 55 F CA -0.782 57.252 58.000 0.055 0.000 1.104 55 F CB 1.501 40.580 39.000 0.132 0.000 1.122 55 F HN 0.440 nan 8.300 nan 0.000 0.483 56 V N 0.386 120.418 119.914 0.197 0.000 2.508 56 V HA 0.211 4.287 4.120 -0.074 0.000 0.281 56 V C 0.095 176.270 176.094 0.135 0.000 1.041 56 V CA -0.737 61.635 62.300 0.120 0.000 1.016 56 V CB 0.646 32.507 31.823 0.063 0.000 0.984 56 V HN 0.570 nan 8.190 nan 0.000 0.478 57 D N 3.511 123.980 120.400 0.115 0.000 2.317 57 D HA 0.251 4.846 4.640 -0.074 0.000 0.252 57 D C -0.224 176.121 176.300 0.076 0.000 1.174 57 D CA -0.022 54.043 54.000 0.108 0.000 0.866 57 D CB 1.886 42.741 40.800 0.091 0.000 1.127 57 D HN 0.521 nan 8.370 nan 0.000 0.467 58 V N 7.256 127.215 119.914 0.074 0.000 2.397 58 V HA 0.117 4.192 4.120 -0.074 0.000 0.262 58 V C -1.546 174.581 176.094 0.055 0.000 1.047 58 V CA -1.108 61.226 62.300 0.056 0.000 1.003 58 V CB 0.495 32.348 31.823 0.050 0.000 1.037 58 V HN 0.440 nan 8.190 nan 0.000 0.480 59 P HA 0.102 nan 4.420 nan 0.000 0.271 59 P C 0.184 177.510 177.300 0.044 0.000 1.218 59 P CA -0.112 63.014 63.100 0.042 0.000 0.780 59 P CB 0.386 32.107 31.700 0.035 0.000 0.901 60 N N 0.302 119.029 118.700 0.044 0.000 2.738 60 N HA -0.174 4.521 4.740 -0.074 0.000 0.249 60 N C -0.515 175.030 175.510 0.058 0.000 1.047 60 N CA 0.705 53.783 53.050 0.047 0.000 0.707 60 N CB -1.763 36.750 38.487 0.042 0.000 0.937 60 N HN 0.459 nan 8.380 nan 0.000 0.545 61 D N 0.190 120.629 120.400 0.065 0.000 2.608 61 D HA 0.141 4.736 4.640 -0.074 0.000 0.224 61 D C -0.482 175.872 176.300 0.091 0.000 1.123 61 D CA 0.032 54.081 54.000 0.081 0.000 1.030 61 D CB -0.338 40.514 40.800 0.085 0.000 1.093 61 D HN 0.285 nan 8.370 nan 0.000 0.497 62 S N 3.220 118.976 115.700 0.093 0.000 2.562 62 S HA 0.249 4.674 4.470 -0.074 0.000 0.281 62 S C -2.081 172.598 174.600 0.132 0.000 1.333 62 S CA -1.180 57.078 58.200 0.097 0.000 1.052 62 S CB 0.754 64.008 63.200 0.089 0.000 0.884 62 S HN 0.393 nan 8.310 nan 0.000 0.506 63 P HA 0.103 nan 4.420 nan 0.000 0.268 63 P C -0.828 176.589 177.300 0.195 0.000 1.205 63 P CA -0.298 62.892 63.100 0.150 0.000 0.771 63 P CB 0.228 31.986 31.700 0.098 0.000 0.858 64 F N 4.414 124.414 119.950 0.084 0.000 2.406 64 F HA 0.136 4.609 4.527 -0.090 0.000 0.358 64 F C 1.380 177.218 175.800 0.063 0.000 1.161 64 F CA 0.368 58.417 58.000 0.082 0.000 1.185 64 F CB -0.216 38.851 39.000 0.113 0.000 1.421 64 F HN 0.558 nan 8.300 nan 0.000 0.576 65 Q N 2.339 121.964 119.800 -0.292 0.000 1.802 65 Q HA -0.358 3.937 4.340 -0.074 0.000 0.335 65 Q C 1.114 177.061 176.000 -0.088 0.000 0.998 65 Q CA 2.336 57.977 55.803 -0.271 0.000 0.959 65 Q CB -1.441 27.029 28.738 -0.447 0.000 2.323 65 Q HN 0.680 nan 8.270 nan 0.000 0.689 66 I N 0.495 121.039 120.570 -0.043 0.000 3.172 66 I HA 0.045 4.170 4.170 -0.074 0.000 0.278 66 I C 0.584 176.742 176.117 0.069 0.000 1.174 66 I CA 0.141 61.448 61.300 0.012 0.000 1.445 66 I CB 0.704 38.706 38.000 0.004 0.000 1.175 66 I HN 0.091 nan 8.210 nan 0.000 0.447 67 V N 3.905 123.894 119.914 0.124 0.000 2.539 67 V HA -0.122 3.953 4.120 -0.074 0.000 0.300 67 V C 0.330 176.533 176.094 0.182 0.000 1.019 67 V CA 0.648 63.056 62.300 0.180 0.000 1.160 67 V CB -0.702 31.291 31.823 0.282 0.000 0.901 67 V HN 0.260 nan 8.190 nan 0.000 0.481 68 K N 4.488 124.978 120.400 0.149 0.000 2.118 68 K HA 0.353 4.628 4.320 -0.074 0.000 0.267 68 K C 0.701 177.398 176.600 0.162 0.000 0.991 68 K CA -0.706 55.662 56.287 0.134 0.000 0.916 68 K CB 0.437 32.992 32.500 0.093 0.000 1.041 68 K HN 0.681 nan 8.250 nan 0.000 0.455 69 N N 1.178 119.967 118.700 0.148 0.000 2.708 69 N HA -0.153 4.543 4.740 -0.074 0.000 0.251 69 N C -1.837 173.801 175.510 0.213 0.000 1.017 69 N CA 0.491 53.637 53.050 0.161 0.000 0.742 69 N CB -0.975 37.599 38.487 0.146 0.000 0.943 69 N HN 0.574 nan 8.380 nan 0.000 0.539 70 P HA -0.207 nan 4.420 nan 0.000 0.214 70 P C 1.339 178.766 177.300 0.211 0.000 1.163 70 P CA 1.434 64.743 63.100 0.347 0.000 0.889 70 P CB 0.072 31.967 31.700 0.325 0.000 0.790 71 R N -0.057 120.512 120.500 0.116 0.000 2.081 71 R HA -0.040 4.256 4.340 -0.074 0.000 0.235 71 R C 2.779 179.063 176.300 -0.026 0.000 1.131 71 R CA 1.713 57.821 56.100 0.013 0.000 0.960 71 R CB -0.939 29.386 30.300 0.043 0.000 0.856 71 R HN 0.215 nan 8.270 nan 0.000 0.436 72 S N 0.396 116.129 115.700 0.056 0.000 2.368 72 S HA -0.106 4.319 4.470 -0.074 0.000 0.225 72 S C 2.117 176.722 174.600 0.008 0.000 1.030 72 S CA 1.309 59.562 58.200 0.090 0.000 0.999 72 S CB -0.146 63.169 63.200 0.191 0.000 0.844 72 S HN 0.076 nan 8.310 nan 0.000 0.459 73 V N 1.507 121.453 119.914 0.052 0.000 2.379 73 V HA -0.074 4.001 4.120 -0.074 0.000 0.245 73 V C 2.623 178.474 176.094 -0.406 0.000 1.044 73 V CA 1.824 64.051 62.300 -0.123 0.000 1.036 73 V CB -1.430 30.537 31.823 0.239 0.000 0.664 73 V HN 0.578 nan 8.190 nan 0.000 0.453 74 G N -0.107 108.297 108.800 -0.660 0.000 2.418 74 G HA2 -0.306 3.609 3.960 -0.074 0.000 0.217 74 G HA3 -0.306 3.609 3.960 -0.074 0.000 0.217 74 G C 1.611 176.290 174.900 -0.369 0.000 1.158 74 G CA 1.190 45.622 45.100 -1.114 0.000 0.771 74 G HN 0.444 nan 8.290 nan 0.000 0.545 75 K N 1.219 121.441 120.400 -0.295 0.000 2.031 75 K HA 0.216 4.492 4.320 -0.074 0.000 0.205 75 K C 2.691 179.141 176.600 -0.251 0.000 1.049 75 K CA 1.458 57.610 56.287 -0.225 0.000 0.939 75 K CB -0.793 31.633 32.500 -0.123 0.000 0.717 75 K HN 0.144 nan 8.250 nan 0.000 0.438 76 A N 1.169 123.787 122.820 -0.336 0.000 1.908 76 A HA -0.183 4.092 4.320 -0.074 0.000 0.218 76 A C 2.017 179.380 177.584 -0.369 0.000 1.181 76 A CA 1.872 53.644 52.037 -0.442 0.000 0.627 76 A CB -0.724 17.476 19.000 -1.334 0.000 0.818 76 A HN 0.429 nan 8.150 nan 0.000 0.445 77 N N -0.541 117.937 118.700 -0.371 0.000 2.244 77 N HA -0.165 4.530 4.740 -0.074 0.000 0.183 77 N C 1.798 177.149 175.510 -0.265 0.000 1.016 77 N CA 1.477 54.453 53.050 -0.123 0.000 0.866 77 N CB -0.226 38.353 38.487 0.153 0.000 0.980 77 N HN 0.793 nan 8.380 nan 0.000 0.430 78 E N 1.100 120.901 120.200 -0.665 0.000 2.077 78 E HA -0.210 4.095 4.350 -0.074 0.000 0.193 78 E C 1.952 178.138 176.600 -0.691 0.000 0.989 78 E CA 0.976 56.499 56.400 -1.461 0.000 0.800 78 E CB 0.007 28.827 29.700 -1.466 0.000 0.746 78 E HN 0.323 nan 8.360 nan 0.000 0.452 79 Q N 0.121 119.703 119.800 -0.362 0.000 2.084 79 Q HA -0.189 4.106 4.340 -0.074 0.000 0.202 79 Q C 2.329 178.269 176.000 -0.099 0.000 0.978 79 Q CA 1.396 57.099 55.803 -0.166 0.000 0.844 79 Q CB -0.097 28.631 28.738 -0.017 0.000 0.898 79 Q HN 0.362 nan 8.270 nan 0.000 0.426 80 L N 0.326 121.527 121.223 -0.036 0.000 2.141 80 L HA -0.018 4.277 4.340 -0.074 0.000 0.209 80 L C 2.062 178.922 176.870 -0.015 0.000 1.094 80 L CA 1.960 56.811 54.840 0.018 0.000 0.763 80 L CB -0.568 41.541 42.059 0.084 0.000 0.908 80 L HN 0.229 nan 8.230 nan 0.000 0.437 81 A N -0.725 122.054 122.820 -0.068 0.000 1.968 81 A HA 0.075 4.350 4.320 -0.074 0.000 0.217 81 A C 2.419 179.980 177.584 -0.037 0.000 1.169 81 A CA 1.245 53.279 52.037 -0.004 0.000 0.638 81 A CB -0.863 18.154 19.000 0.028 0.000 0.812 81 A HN 0.528 nan 8.150 nan 0.000 0.446 82 A N -0.347 122.407 122.820 -0.110 0.000 1.873 82 A HA 0.012 4.287 4.320 -0.074 0.000 0.215 82 A C 2.200 179.761 177.584 -0.039 0.000 1.186 82 A CA 1.734 53.724 52.037 -0.078 0.000 0.616 82 A CB -0.949 17.985 19.000 -0.110 0.000 0.823 82 A HN 0.353 nan 8.150 nan 0.000 0.442 83 V N -0.280 119.606 119.914 -0.048 0.000 2.295 83 V HA -0.238 3.837 4.120 -0.074 0.000 0.246 83 V C 2.583 178.651 176.094 -0.043 0.000 1.049 83 V CA 2.048 64.317 62.300 -0.053 0.000 1.024 83 V CB -0.839 30.902 31.823 -0.137 0.000 0.648 83 V HN 0.365 nan 8.190 nan 0.000 0.447 84 V N 0.289 120.189 119.914 -0.024 0.000 2.343 84 V HA -0.257 3.818 4.120 -0.074 0.000 0.247 84 V C 2.733 178.842 176.094 0.024 0.000 1.051 84 V CA 1.975 64.279 62.300 0.006 0.000 1.036 84 V CB -1.190 30.669 31.823 0.060 0.000 0.654 84 V HN 0.561 nan 8.190 nan 0.000 0.451 85 A N -0.174 122.667 122.820 0.036 0.000 1.908 85 A HA -0.301 3.974 4.320 -0.074 0.000 0.218 85 A C 2.175 179.771 177.584 0.020 0.000 1.181 85 A CA 2.269 54.330 52.037 0.040 0.000 0.627 85 A CB -0.549 18.473 19.000 0.037 0.000 0.818 85 A HN 0.560 nan 8.150 nan 0.000 0.445 86 E N -0.189 120.019 120.200 0.013 0.000 2.038 86 E HA -0.170 4.135 4.350 -0.074 0.000 0.195 86 E C 2.284 178.897 176.600 0.021 0.000 1.000 86 E CA 2.449 58.858 56.400 0.016 0.000 0.803 86 E CB -0.522 29.192 29.700 0.024 0.000 0.750 86 E HN 0.711 nan 8.360 nan 0.000 0.448 87 T N -1.636 112.930 114.554 0.020 0.000 2.904 87 T HA -0.109 4.196 4.350 -0.074 0.000 0.267 87 T C 1.788 176.500 174.700 0.020 0.000 1.059 87 T CA 0.875 62.989 62.100 0.023 0.000 1.137 87 T CB -0.181 68.696 68.868 0.015 0.000 0.879 87 T HN 0.012 nan 8.240 nan 0.000 0.467 88 Q N 1.105 120.913 119.800 0.014 0.000 2.124 88 Q HA -0.031 4.264 4.340 -0.074 0.000 0.202 88 Q C 2.332 178.349 176.000 0.027 0.000 0.977 88 Q CA 1.322 57.144 55.803 0.031 0.000 0.850 88 Q CB -0.384 28.378 28.738 0.039 0.000 0.901 88 Q HN 0.641 nan 8.270 nan 0.000 0.429 89 K N 0.704 121.107 120.400 0.004 0.000 2.097 89 K HA -0.111 4.164 4.320 -0.074 0.000 0.206 89 K C 1.148 177.754 176.600 0.010 0.000 1.049 89 K CA 1.016 57.297 56.287 -0.009 0.000 0.933 89 K CB 0.095 32.592 32.500 -0.005 0.000 0.717 89 K HN 0.155 nan 8.250 nan 0.000 0.442 90 N N 0.168 118.882 118.700 0.022 0.000 2.521 90 N HA -0.030 4.665 4.740 -0.074 0.000 0.188 90 N C 0.564 176.099 175.510 0.042 0.000 1.146 90 N CA 1.081 54.148 53.050 0.028 0.000 0.893 90 N CB 0.477 38.980 38.487 0.027 0.000 0.975 90 N HN 0.455 nan 8.380 nan 0.000 0.451 91 G N 1.316 110.151 108.800 0.058 0.000 2.198 91 G HA2 -0.271 3.644 3.960 -0.074 0.000 0.257 91 G HA3 -0.271 3.644 3.960 -0.074 0.000 0.257 91 G C 0.248 175.197 174.900 0.082 0.000 1.042 91 G CA 0.801 45.954 45.100 0.089 0.000 0.791 91 G HN 0.519 nan 8.290 nan 0.000 0.502 92 T N -1.938 112.655 114.554 0.064 0.000 2.945 92 T HA 0.758 5.064 4.350 -0.074 0.000 0.286 92 T C 0.381 175.102 174.700 0.035 0.000 1.025 92 T CA -1.076 61.054 62.100 0.049 0.000 1.039 92 T CB 2.075 70.961 68.868 0.029 0.000 1.068 92 T HN 0.503 nan 8.240 nan 0.000 0.497 93 I N 3.195 123.779 120.570 0.024 0.000 2.325 93 I HA 0.281 4.406 4.170 -0.074 0.000 0.291 93 I C 0.902 177.013 176.117 -0.010 0.000 1.019 93 I CA -0.608 60.700 61.300 0.014 0.000 1.302 93 I CB 1.348 39.384 38.000 0.059 0.000 1.401 93 I HN 0.866 nan 8.210 nan 0.000 0.485 94 S N 5.975 121.655 115.700 -0.033 0.000 2.616 94 S HA 0.682 5.108 4.470 -0.074 0.000 0.277 94 S C -0.490 174.114 174.600 0.007 0.000 1.234 94 S CA -0.688 57.497 58.200 -0.025 0.000 1.028 94 S CB 2.014 65.189 63.200 -0.040 0.000 0.988 94 S HN 0.337 nan 8.310 nan 0.000 0.522 95 V N 2.601 122.523 119.914 0.014 0.000 2.488 95 V HA 0.346 4.422 4.120 -0.074 0.000 0.293 95 V C -0.751 175.358 176.094 0.025 0.000 1.027 95 V CA -0.713 61.610 62.300 0.039 0.000 0.862 95 V CB 1.658 33.521 31.823 0.067 0.000 1.008 95 V HN 0.860 nan 8.190 nan 0.000 0.428 96 V N 6.533 126.469 119.914 0.037 0.000 2.370 96 V HA 0.442 4.518 4.120 -0.074 0.000 0.279 96 V C -0.012 176.111 176.094 0.048 0.000 1.029 96 V CA -0.424 61.907 62.300 0.052 0.000 0.870 96 V CB 1.533 33.411 31.823 0.091 0.000 0.984 96 V HN 0.623 nan 8.190 nan 0.000 0.451 97 L N 5.248 126.501 121.223 0.050 0.000 2.257 97 L HA 0.609 4.904 4.340 -0.074 0.000 0.290 97 L C 1.049 177.965 176.870 0.075 0.000 1.044 97 L CA -0.059 54.809 54.840 0.046 0.000 0.810 97 L CB 1.042 43.124 42.059 0.038 0.000 1.193 97 L HN 0.757 nan 8.230 nan 0.000 0.425 98 G N 1.697 110.537 108.800 0.065 0.000 2.531 98 G HA2 0.782 4.697 3.960 -0.074 0.000 0.253 98 G HA3 0.782 4.697 3.960 -0.074 0.000 0.253 98 G C -0.081 174.877 174.900 0.096 0.000 1.439 98 G CA 0.014 45.172 45.100 0.096 0.000 1.056 98 G HN 0.906 nan 8.290 nan 0.000 0.555 99 G N -1.383 107.479 108.800 0.103 0.000 2.369 99 G HA2 0.434 4.349 3.960 -0.074 0.000 0.307 99 G HA3 0.434 4.349 3.960 -0.074 0.000 0.307 99 G C -1.074 173.908 174.900 0.137 0.000 1.327 99 G CA 0.084 45.268 45.100 0.139 0.000 0.963 99 G HN 1.058 nan 8.290 nan 0.000 0.590 100 D N -2.002 118.499 120.400 0.168 0.000 2.377 100 D HA 0.339 4.935 4.640 -0.074 0.000 0.245 100 D C 1.050 177.528 176.300 0.296 0.000 1.196 100 D CA -0.285 53.837 54.000 0.204 0.000 0.962 100 D CB 0.713 41.616 40.800 0.172 0.000 1.127 100 D HN 0.603 nan 8.370 nan 0.000 0.471 101 H N -1.200 118.015 119.070 0.242 0.000 2.561 101 H HA -0.084 4.437 4.556 -0.058 0.000 0.278 101 H C 1.504 176.987 175.328 0.260 0.000 1.014 101 H CA 0.572 56.758 56.048 0.230 0.000 1.211 101 H CB 0.345 30.258 29.762 0.252 0.000 1.365 101 H HN 0.490 nan 8.280 nan 0.000 0.594 102 S N -0.237 115.698 115.700 0.391 0.000 2.447 102 S HA -0.126 4.300 4.470 -0.074 0.000 0.233 102 S C 1.799 176.524 174.600 0.208 0.000 1.006 102 S CA 0.526 58.888 58.200 0.271 0.000 0.957 102 S CB -0.068 63.293 63.200 0.268 0.000 0.773 102 S HN 0.320 nan 8.310 nan 0.000 0.507 103 M N 1.521 121.252 119.600 0.219 0.000 2.686 103 M HA 0.275 4.710 4.480 -0.074 0.000 0.246 103 M C 2.107 178.531 176.300 0.207 0.000 1.096 103 M CA 0.436 55.815 55.300 0.131 0.000 1.076 103 M CB -1.757 30.911 32.600 0.114 0.000 1.504 103 M HN 0.570 nan 8.290 nan 0.000 0.524 104 A N 0.347 123.348 122.820 0.303 0.000 2.014 104 A HA -0.032 4.243 4.320 -0.074 0.000 0.218 104 A C 2.210 179.944 177.584 0.250 0.000 1.163 104 A CA 0.664 52.900 52.037 0.332 0.000 0.652 104 A CB -0.476 18.797 19.000 0.455 0.000 0.808 104 A HN 0.427 nan 8.150 nan 0.000 0.449 105 I N -0.204 120.494 120.570 0.213 0.000 2.099 105 I HA -0.267 3.859 4.170 -0.074 0.000 0.239 105 I C 2.735 178.996 176.117 0.240 0.000 1.066 105 I CA 1.541 62.948 61.300 0.179 0.000 1.324 105 I CB -0.727 37.349 38.000 0.128 0.000 1.037 105 I HN 0.394 nan 8.210 nan 0.000 0.401 106 G N -0.711 108.253 108.800 0.273 0.000 2.408 106 G HA2 -0.260 3.656 3.960 -0.074 0.000 0.217 106 G HA3 -0.260 3.656 3.960 -0.074 0.000 0.217 106 G C 1.772 176.800 174.900 0.212 0.000 1.150 106 G CA 0.966 46.246 45.100 0.301 0.000 0.776 106 G HN 0.394 nan 8.290 nan 0.000 0.542 107 S N 0.191 116.008 115.700 0.193 0.000 2.356 107 S HA -0.045 4.381 4.470 -0.074 0.000 0.223 107 S C 2.375 177.090 174.600 0.191 0.000 1.032 107 S CA 1.133 59.461 58.200 0.213 0.000 1.005 107 S CB -0.254 63.110 63.200 0.273 0.000 0.867 107 S HN 0.358 nan 8.310 nan 0.000 0.449 108 I N 0.766 121.376 120.570 0.066 0.000 2.500 108 I HA -0.059 4.066 4.170 -0.074 0.000 0.252 108 I C 2.546 178.701 176.117 0.064 0.000 1.142 108 I CA 0.657 61.894 61.300 -0.104 0.000 1.451 108 I CB -0.467 37.429 38.000 -0.174 0.000 1.093 108 I HN 0.275 nan 8.210 nan 0.000 0.430 109 S N 1.190 116.976 115.700 0.144 0.000 2.343 109 S HA -0.141 4.284 4.470 -0.074 0.000 0.219 109 S C 2.187 176.906 174.600 0.198 0.000 1.033 109 S CA 1.618 59.932 58.200 0.189 0.000 1.014 109 S CB -0.869 62.528 63.200 0.329 0.000 0.915 109 S HN 0.610 nan 8.310 nan 0.000 0.435 110 G N 0.467 109.390 108.800 0.206 0.000 2.440 110 G HA2 -0.294 3.622 3.960 -0.074 0.000 0.218 110 G HA3 -0.294 3.622 3.960 -0.074 0.000 0.218 110 G C 1.157 176.180 174.900 0.205 0.000 1.154 110 G CA 1.294 46.494 45.100 0.166 0.000 0.767 110 G HN 0.690 nan 8.290 nan 0.000 0.552 111 H N 0.525 119.665 119.070 0.117 0.000 2.353 111 H HA 0.030 4.540 4.556 -0.076 0.000 0.300 111 H C 2.799 178.212 175.328 0.142 0.000 1.090 111 H CA 0.946 57.088 56.048 0.157 0.000 1.327 111 H CB 0.082 29.966 29.762 0.204 0.000 1.383 111 H HN 0.361 nan 8.280 nan 0.000 0.508 112 A N 1.027 123.960 122.820 0.188 0.000 1.969 112 A HA -0.145 4.131 4.320 -0.074 0.000 0.218 112 A C 2.361 180.003 177.584 0.096 0.000 1.169 112 A CA 1.149 53.236 52.037 0.085 0.000 0.635 112 A CB -0.386 18.639 19.000 0.041 0.000 0.810 112 A HN 0.449 nan 8.150 nan 0.000 0.445 113 R N -0.751 119.814 120.500 0.107 0.000 2.105 113 R HA -0.102 4.194 4.340 -0.074 0.000 0.239 113 R C 1.809 178.127 176.300 0.030 0.000 1.135 113 R CA 1.620 57.763 56.100 0.071 0.000 0.967 113 R CB -0.354 29.992 30.300 0.077 0.000 0.861 113 R HN 0.438 nan 8.270 nan 0.000 0.442 114 V N -1.055 118.871 119.914 0.020 0.000 2.685 114 V HA -0.061 4.014 4.120 -0.074 0.000 0.244 114 V C 0.165 176.089 176.094 -0.283 0.000 1.054 114 V CA 1.054 63.269 62.300 -0.141 0.000 1.076 114 V CB -0.186 31.519 31.823 -0.196 0.000 0.725 114 V HN 0.290 nan 8.190 nan 0.000 0.467 115 H N 0.888 120.042 119.070 0.139 0.000 2.541 115 H HA 0.263 4.774 4.556 -0.076 0.000 0.246 115 H C -1.840 173.501 175.328 0.021 0.000 1.341 115 H CA -1.547 54.554 56.048 0.090 0.000 1.469 115 H CB 1.231 31.075 29.762 0.136 0.000 1.472 115 H HN 0.132 nan 8.280 nan 0.000 0.503 116 P HA -0.148 nan 4.420 nan 0.000 0.225 116 P C 0.500 177.820 177.300 0.033 0.000 1.148 116 P CA 1.047 64.176 63.100 0.049 0.000 0.779 116 P CB 0.516 32.237 31.700 0.036 0.000 0.780 117 D N -0.220 120.210 120.400 0.050 0.000 2.342 117 D HA 0.045 4.640 4.640 -0.074 0.000 0.221 117 D C 0.864 177.166 176.300 0.003 0.000 1.101 117 D CA -0.384 53.629 54.000 0.023 0.000 0.837 117 D CB -0.831 39.986 40.800 0.028 0.000 0.938 117 D HN 0.103 nan 8.370 nan 0.000 0.508 118 L N 0.612 121.825 121.223 -0.016 0.000 2.473 118 L HA 0.366 4.661 4.340 -0.074 0.000 0.268 118 L C 0.340 177.189 176.870 -0.036 0.000 1.215 118 L CA -1.580 53.222 54.840 -0.064 0.000 0.823 118 L CB -0.022 41.906 42.059 -0.218 0.000 1.099 118 L HN 0.201 nan 8.230 nan 0.000 0.483 119 C N -0.259 119.039 119.300 -0.004 0.000 2.667 119 C HA 0.946 5.361 4.460 -0.074 0.000 0.323 119 C C -0.084 174.957 174.990 0.085 0.000 1.214 119 C CA -0.917 58.122 59.018 0.035 0.000 1.721 119 C CB 1.069 28.840 27.740 0.053 0.000 2.275 119 C HN 0.785 nan 8.230 nan 0.000 0.491 120 V N 2.442 122.418 119.914 0.103 0.000 2.495 120 V HA 0.491 4.566 4.120 -0.074 0.000 0.298 120 V C -0.207 175.986 176.094 0.165 0.000 1.031 120 V CA -0.322 62.080 62.300 0.170 0.000 0.871 120 V CB 1.575 33.505 31.823 0.177 0.000 0.988 120 V HN 0.833 nan 8.190 nan 0.000 0.432 121 I N 4.377 125.060 120.570 0.189 0.000 2.359 121 I HA 0.274 4.399 4.170 -0.074 0.000 0.284 121 I C -0.725 175.496 176.117 0.172 0.000 1.018 121 I CA -0.195 61.195 61.300 0.150 0.000 1.173 121 I CB 1.010 39.077 38.000 0.112 0.000 1.326 121 I HN 0.650 nan 8.210 nan 0.000 0.462 122 W N 8.302 129.572 121.300 -0.050 0.000 2.283 122 W HA 0.437 5.047 4.660 -0.083 0.000 0.317 122 W C -1.326 175.202 176.519 0.016 0.000 1.042 122 W CA -0.480 56.859 57.345 -0.009 0.000 1.348 122 W CB 1.397 30.771 29.460 -0.143 0.000 1.216 122 W HN 0.092 nan 8.180 nan 0.000 0.404 123 V N 7.206 127.008 119.914 -0.186 0.000 2.364 123 V HA 0.266 4.342 4.120 -0.074 0.000 0.272 123 V C -0.122 175.843 176.094 -0.216 0.000 1.036 123 V CA 0.171 62.267 62.300 -0.340 0.000 0.880 123 V CB 1.061 32.228 31.823 -1.092 0.000 0.991 123 V HN 0.460 nan 8.190 nan 0.000 0.460 124 D N 3.104 123.554 120.400 0.083 0.000 2.710 124 D HA 0.538 5.133 4.640 -0.074 0.000 0.276 124 D C 0.292 176.661 176.300 0.115 0.000 1.267 124 D CA 0.059 54.175 54.000 0.193 0.000 0.772 124 D CB 2.272 43.389 40.800 0.528 0.000 1.299 124 D HN 0.386 nan 8.370 nan 0.000 0.421 125 A N 0.392 123.188 122.820 -0.039 0.000 2.147 125 A HA 0.218 4.493 4.320 -0.074 0.000 0.211 125 A C 0.139 177.472 177.584 -0.419 0.000 1.160 125 A CA 0.841 52.722 52.037 -0.261 0.000 0.781 125 A CB -0.310 18.457 19.000 -0.388 0.000 0.842 125 A HN 0.522 nan 8.150 nan 0.000 0.475 126 H N -2.234 116.910 119.070 0.123 0.000 2.670 126 H HA 0.460 4.983 4.556 -0.054 0.000 0.361 126 H C 1.337 176.673 175.328 0.013 0.000 1.169 126 H CA 0.020 56.095 56.048 0.045 0.000 1.198 126 H CB 1.166 30.965 29.762 0.061 0.000 1.700 126 H HN 0.105 nan 8.280 nan 0.000 0.542 127 T N -1.444 113.050 114.554 -0.100 0.000 2.814 127 T HA -0.029 4.276 4.350 -0.074 0.000 0.254 127 T C 0.202 174.803 174.700 -0.165 0.000 1.037 127 T CA 0.527 62.343 62.100 -0.472 0.000 1.143 127 T CB -0.261 68.247 68.868 -0.600 0.000 0.866 127 T HN 0.810 nan 8.240 nan 0.000 0.431 128 E N 0.528 120.675 120.200 -0.087 0.000 2.257 128 E HA -0.157 4.148 4.350 -0.074 0.000 0.217 128 E C 0.145 176.643 176.600 -0.170 0.000 1.248 128 E CA 0.467 56.815 56.400 -0.087 0.000 0.691 128 E CB -1.926 27.804 29.700 0.051 0.000 1.185 128 E HN 0.700 nan 8.360 nan 0.000 0.377 129 I N -0.575 119.897 120.570 -0.163 0.000 4.227 129 I HA 0.052 4.177 4.170 -0.074 0.000 0.334 129 I C 0.348 176.367 176.117 -0.163 0.000 1.341 129 I CA -0.288 60.914 61.300 -0.164 0.000 1.123 129 I CB 0.376 38.289 38.000 -0.145 0.000 1.097 129 I HN 0.087 nan 8.210 nan 0.000 0.399 130 N N 3.132 121.747 118.700 -0.142 0.000 2.219 130 N HA -0.062 4.633 4.740 -0.074 0.000 0.263 130 N C 0.179 175.555 175.510 -0.224 0.000 1.269 130 N CA 0.956 53.921 53.050 -0.142 0.000 0.831 130 N CB 0.557 38.979 38.487 -0.108 0.000 1.059 130 N HN 0.357 nan 8.380 nan 0.000 0.475 131 T N -0.082 114.311 114.554 -0.268 0.000 2.881 131 T HA 0.362 4.667 4.350 -0.074 0.000 0.278 131 T C -1.769 172.709 174.700 -0.369 0.000 0.982 131 T CA -1.762 60.033 62.100 -0.507 0.000 0.989 131 T CB 1.687 70.278 68.868 -0.462 0.000 1.058 131 T HN 0.131 nan 8.240 nan 0.000 0.529 132 P HA 0.015 nan 4.420 nan 0.000 0.220 132 P C 1.276 178.540 177.300 -0.061 0.000 1.144 132 P CA 0.889 63.901 63.100 -0.146 0.000 0.800 132 P CB -0.063 31.619 31.700 -0.030 0.000 0.772 133 L N -1.832 119.343 121.223 -0.080 0.000 2.307 133 L HA 0.008 4.304 4.340 -0.074 0.000 0.211 133 L C 2.114 178.952 176.870 -0.053 0.000 1.099 133 L CA 1.651 56.468 54.840 -0.039 0.000 0.816 133 L CB -1.052 41.002 42.059 -0.009 0.000 0.952 133 L HN 0.101 nan 8.230 nan 0.000 0.455 134 T N -4.516 109.993 114.554 -0.074 0.000 3.044 134 T HA 0.033 4.338 4.350 -0.074 0.000 0.250 134 T C 0.935 175.602 174.700 -0.055 0.000 1.081 134 T CA -0.046 62.016 62.100 -0.063 0.000 1.040 134 T CB -0.581 68.249 68.868 -0.063 0.000 0.962 134 T HN 0.191 nan 8.240 nan 0.000 0.506 135 T N 1.527 116.047 114.554 -0.056 0.000 2.940 135 T HA 0.256 4.561 4.350 -0.074 0.000 0.309 135 T C 1.012 175.700 174.700 -0.021 0.000 1.056 135 T CA -0.383 61.696 62.100 -0.036 0.000 1.137 135 T CB 1.178 70.034 68.868 -0.020 0.000 0.976 135 T HN 0.132 nan 8.240 nan 0.000 0.547 136 S N 1.101 116.793 115.700 -0.013 0.000 2.486 136 S HA 0.147 4.573 4.470 -0.074 0.000 0.220 136 S C 1.090 175.693 174.600 0.005 0.000 1.011 136 S CA -0.087 58.108 58.200 -0.007 0.000 0.921 136 S CB 0.040 63.236 63.200 -0.006 0.000 0.785 136 S HN 0.954 nan 8.310 nan 0.000 0.517 137 S N -0.200 115.509 115.700 0.016 0.000 2.599 137 S HA 0.680 5.105 4.470 -0.074 0.000 0.294 137 S C 0.654 175.280 174.600 0.043 0.000 1.094 137 S CA -0.484 57.736 58.200 0.033 0.000 0.931 137 S CB 1.575 64.805 63.200 0.050 0.000 1.093 137 S HN 0.130 nan 8.310 nan 0.000 0.488 138 G N 0.762 109.595 108.800 0.055 0.000 3.088 138 G HA2 0.092 4.007 3.960 -0.074 0.000 0.212 138 G HA3 0.092 4.007 3.960 -0.074 0.000 0.212 138 G C -0.025 174.937 174.900 0.103 0.000 1.173 138 G CA -0.504 44.640 45.100 0.074 0.000 0.779 138 G HN 0.668 nan 8.290 nan 0.000 0.540 139 N N 0.917 119.688 118.700 0.119 0.000 2.452 139 N HA 0.081 4.776 4.740 -0.074 0.000 0.266 139 N C 1.181 176.829 175.510 0.230 0.000 1.209 139 N CA -0.026 53.140 53.050 0.194 0.000 0.929 139 N CB 1.780 40.428 38.487 0.270 0.000 1.063 139 N HN 0.055 nan 8.380 nan 0.000 0.472 140 L N 1.955 123.316 121.223 0.230 0.000 2.313 140 L HA -0.111 4.184 4.340 -0.074 0.000 0.214 140 L C 2.221 179.225 176.870 0.223 0.000 1.119 140 L CA 0.594 55.544 54.840 0.184 0.000 0.809 140 L CB -0.336 41.818 42.059 0.157 0.000 0.933 140 L HN 0.649 nan 8.230 nan 0.000 0.449 141 H N -1.010 118.128 119.070 0.114 0.000 2.545 141 H HA -0.022 4.525 4.556 -0.015 0.000 0.282 141 H C 1.517 176.920 175.328 0.124 0.000 1.020 141 H CA 1.026 57.164 56.048 0.149 0.000 1.243 141 H CB -0.359 29.494 29.762 0.153 0.000 1.377 141 H HN 0.210 nan 8.280 nan 0.000 0.581 142 G N -0.020 108.607 108.800 -0.288 0.000 3.434 142 G HA2 0.113 4.028 3.960 -0.074 0.000 0.258 142 G HA3 0.113 4.028 3.960 -0.074 0.000 0.258 142 G C 0.739 175.572 174.900 -0.112 0.000 1.128 142 G CA -0.319 44.594 45.100 -0.311 0.000 0.792 142 G HN 0.472 nan 8.290 nan 0.000 0.539 143 Q N -0.740 119.047 119.800 -0.022 0.000 2.113 143 Q HA 0.089 4.384 4.340 -0.074 0.000 0.225 143 Q C -1.419 174.641 176.000 0.101 0.000 0.786 143 Q CA -0.873 54.940 55.803 0.016 0.000 0.989 143 Q CB 1.014 29.809 28.738 0.094 0.000 1.174 143 Q HN 0.167 nan 8.270 nan 0.000 0.470 144 P HA -0.241 nan 4.420 nan 0.000 0.216 144 P C 1.463 178.800 177.300 0.062 0.000 1.167 144 P CA 1.511 64.667 63.100 0.094 0.000 0.914 144 P CB 0.106 31.887 31.700 0.135 0.000 0.793 145 V N -0.559 119.265 119.914 -0.150 0.000 2.594 145 V HA -0.251 3.824 4.120 -0.074 0.000 0.253 145 V C 2.376 178.407 176.094 -0.106 0.000 1.069 145 V CA 1.988 64.152 62.300 -0.227 0.000 1.082 145 V CB -1.817 29.740 31.823 -0.444 0.000 0.680 145 V HN 0.126 nan 8.190 nan 0.000 0.469 146 A N -0.195 122.564 122.820 -0.101 0.000 1.902 146 A HA -0.152 4.123 4.320 -0.074 0.000 0.217 146 A C 1.941 179.436 177.584 -0.148 0.000 1.181 146 A CA 1.667 53.584 52.037 -0.201 0.000 0.623 146 A CB -0.653 18.079 19.000 -0.445 0.000 0.818 146 A HN 0.494 nan 8.150 nan 0.000 0.443 147 F N -0.378 119.515 119.950 -0.096 0.000 2.502 147 F HA 0.087 4.527 4.527 -0.144 0.000 0.298 147 F C 1.769 177.550 175.800 -0.033 0.000 1.111 147 F CA 0.742 58.731 58.000 -0.018 0.000 1.445 147 F CB -0.139 38.788 39.000 -0.122 0.000 1.081 147 F HN 0.089 nan 8.300 nan 0.000 0.558 148 L N -0.976 120.314 121.223 0.112 0.000 2.463 148 L HA 0.125 4.420 4.340 -0.074 0.000 0.219 148 L C 0.606 177.476 176.870 0.000 0.000 1.088 148 L CA 0.045 54.912 54.840 0.044 0.000 0.849 148 L CB -0.048 42.027 42.059 0.028 0.000 1.012 148 L HN -0.062 nan 8.230 nan 0.000 0.468 149 L N 0.786 122.000 121.223 -0.016 0.000 2.380 149 L HA 0.051 4.347 4.340 -0.074 0.000 0.273 149 L C 1.430 178.284 176.870 -0.027 0.000 1.138 149 L CA 0.197 55.019 54.840 -0.030 0.000 0.832 149 L CB 1.265 43.298 42.059 -0.043 0.000 1.124 149 L HN 0.073 nan 8.230 nan 0.000 0.454 150 K N 1.657 122.038 120.400 -0.031 0.000 2.062 150 K HA -0.140 4.135 4.320 -0.074 0.000 0.205 150 K C 1.306 177.881 176.600 -0.042 0.000 1.051 150 K CA 1.305 57.571 56.287 -0.036 0.000 0.941 150 K CB 0.296 32.778 32.500 -0.030 0.000 0.719 150 K HN 0.550 nan 8.250 nan 0.000 0.440 151 E N 0.242 120.420 120.200 -0.037 0.000 2.409 151 E HA -0.119 4.187 4.350 -0.074 0.000 0.198 151 E C 0.709 177.287 176.600 -0.037 0.000 1.024 151 E CA 0.499 56.876 56.400 -0.038 0.000 0.861 151 E CB 0.172 29.849 29.700 -0.038 0.000 0.788 151 E HN 0.096 nan 8.360 nan 0.000 0.521 152 L N 0.024 121.229 121.223 -0.030 0.000 2.728 152 L HA 0.173 4.468 4.340 -0.074 0.000 0.238 152 L C 0.162 176.997 176.870 -0.058 0.000 1.143 152 L CA -0.054 54.786 54.840 0.002 0.000 0.937 152 L CB -0.009 42.079 42.059 0.049 0.000 1.225 152 L HN -0.191 nan 8.230 nan 0.000 0.507 153 K N 0.531 120.863 120.400 -0.113 0.000 2.436 153 K HA 0.375 4.650 4.320 -0.074 0.000 0.282 153 K C 1.275 177.729 176.600 -0.242 0.000 1.044 153 K CA 0.974 57.138 56.287 -0.205 0.000 1.028 153 K CB -0.090 32.330 32.500 -0.134 0.000 0.919 153 K HN 0.249 nan 8.250 nan 0.000 0.474 154 G N 3.924 112.483 108.800 -0.401 0.000 2.153 154 G HA2 -0.260 3.655 3.960 -0.074 0.000 0.252 154 G HA3 -0.260 3.655 3.960 -0.074 0.000 0.252 154 G C 0.539 175.301 174.900 -0.229 0.000 0.994 154 G CA 0.351 45.263 45.100 -0.314 0.000 0.698 154 G HN 0.580 nan 8.290 nan 0.000 0.521 155 K N -0.690 119.575 120.400 -0.226 0.000 2.387 155 K HA 0.376 4.652 4.320 -0.074 0.000 0.198 155 K C 0.370 177.020 176.600 0.084 0.000 1.022 155 K CA 0.448 56.716 56.287 -0.031 0.000 1.128 155 K CB -0.096 32.430 32.500 0.043 0.000 0.853 155 K HN 0.798 nan 8.250 nan 0.000 0.523 156 F N -1.010 118.883 119.950 -0.095 0.000 2.693 156 F HA 0.537 5.057 4.527 -0.011 0.000 0.309 156 F C -2.937 172.832 175.800 -0.053 0.000 1.129 156 F CA -2.608 55.341 58.000 -0.085 0.000 0.948 156 F CB 0.398 39.311 39.000 -0.145 0.000 1.315 156 F HN -0.259 nan 8.300 nan 0.000 0.447 157 P HA 0.119 nan 4.420 nan 0.000 0.271 157 P C -0.876 176.489 177.300 0.108 0.000 1.218 157 P CA -0.052 63.151 63.100 0.172 0.000 0.780 157 P CB 0.742 32.668 31.700 0.376 0.000 0.901 158 D N 0.813 121.205 120.400 -0.014 0.000 2.424 158 D HA 0.124 4.719 4.640 -0.074 0.000 0.244 158 D C 0.103 176.263 176.300 -0.233 0.000 1.134 158 D CA 0.211 54.161 54.000 -0.083 0.000 0.881 158 D CB 0.896 41.655 40.800 -0.068 0.000 1.191 158 D HN 0.015 nan 8.370 nan 0.000 0.445 159 V N 3.867 123.673 119.914 -0.180 0.000 2.532 159 V HA 0.235 4.311 4.120 -0.074 0.000 0.295 159 V C -2.115 173.920 176.094 -0.098 0.000 1.041 159 V CA -1.868 60.180 62.300 -0.420 0.000 0.926 159 V CB 1.594 33.368 31.823 -0.083 0.000 0.992 159 V HN 0.368 nan 8.190 nan 0.000 0.457 160 P HA 0.234 nan 4.420 nan 0.000 0.260 160 P C 0.834 178.192 177.300 0.097 0.000 1.207 160 P CA 1.360 64.455 63.100 -0.008 0.000 0.780 160 P CB 0.231 31.936 31.700 0.008 0.000 0.789 161 G N 2.059 110.891 108.800 0.054 0.000 2.201 161 G HA2 -0.257 3.658 3.960 -0.074 0.000 0.212 161 G HA3 -0.257 3.658 3.960 -0.074 0.000 0.212 161 G C 0.355 175.134 174.900 -0.202 0.000 0.994 161 G CA -0.501 44.550 45.100 -0.082 0.000 0.644 161 G HN 0.426 nan 8.290 nan 0.000 0.508 162 F N 1.999 121.955 119.950 0.009 0.000 2.698 162 F HA 0.273 4.774 4.527 -0.044 0.000 0.304 162 F C 2.117 177.745 175.800 -0.288 0.000 1.108 162 F CA 0.643 58.516 58.000 -0.211 0.000 1.263 162 F CB 0.749 39.677 39.000 -0.120 0.000 1.013 162 F HN 0.178 nan 8.300 nan 0.000 0.532 163 S N 0.200 115.927 115.700 0.044 0.000 2.442 163 S HA -0.187 4.238 4.470 -0.074 0.000 0.236 163 S C 1.790 176.408 174.600 0.031 0.000 1.007 163 S CA 0.783 59.003 58.200 0.033 0.000 0.965 163 S CB -0.795 62.448 63.200 0.071 0.000 0.773 163 S HN 0.715 nan 8.310 nan 0.000 0.504 164 W N 1.915 123.241 121.300 0.044 0.000 2.584 164 W HA 0.301 4.918 4.660 -0.070 0.000 0.264 164 W C -0.275 176.277 176.519 0.056 0.000 1.264 164 W CA -0.403 56.959 57.345 0.028 0.000 1.306 164 W CB -0.950 28.506 29.460 -0.006 0.000 1.110 164 W HN -0.041 nan 8.180 nan 0.000 0.606 165 V N 3.425 122.870 119.914 -0.781 0.000 2.585 165 V HA 0.074 4.149 4.120 -0.074 0.000 0.296 165 V C 0.298 176.271 176.094 -0.202 0.000 1.035 165 V CA 0.852 62.727 62.300 -0.708 0.000 1.084 165 V CB 0.765 32.145 31.823 -0.737 0.000 0.953 165 V HN -0.016 nan 8.190 nan 0.000 0.483 166 T N 7.403 121.910 114.554 -0.079 0.000 2.809 166 T HA 0.325 4.630 4.350 -0.074 0.000 0.296 166 T C -2.463 172.228 174.700 -0.015 0.000 1.015 166 T CA -1.171 60.917 62.100 -0.021 0.000 0.954 166 T CB 1.384 70.269 68.868 0.029 0.000 0.950 166 T HN 0.431 nan 8.240 nan 0.000 0.450 167 P HA -0.000 nan 4.420 nan 0.000 0.247 167 P C 0.750 178.045 177.300 -0.009 0.000 1.141 167 P CA 0.004 63.093 63.100 -0.018 0.000 0.858 167 P CB -0.300 31.378 31.700 -0.037 0.000 0.804 168 C N 3.824 123.125 119.300 0.001 0.000 2.518 168 C HA 0.243 4.658 4.460 -0.074 0.000 0.283 168 C C 1.181 176.168 174.990 -0.006 0.000 1.351 168 C CA -0.226 58.794 59.018 0.005 0.000 1.745 168 C CB -0.756 26.995 27.740 0.018 0.000 2.107 168 C HN 0.456 nan 8.230 nan 0.000 0.502 169 I N 1.822 122.384 120.570 -0.014 0.000 2.693 169 I HA 0.647 4.773 4.170 -0.074 0.000 0.303 169 I C -0.185 175.918 176.117 -0.024 0.000 1.025 169 I CA -0.372 60.916 61.300 -0.020 0.000 1.086 169 I CB 1.566 39.551 38.000 -0.025 0.000 1.268 169 I HN 0.311 nan 8.210 nan 0.000 0.440 170 S N 3.685 119.371 115.700 -0.022 0.000 2.730 170 S HA 0.685 5.110 4.470 -0.074 0.000 0.284 170 S C 1.189 175.779 174.600 -0.017 0.000 1.153 170 S CA -0.144 58.043 58.200 -0.022 0.000 0.995 170 S CB 1.442 64.630 63.200 -0.020 0.000 1.058 170 S HN 1.066 nan 8.310 nan 0.000 0.552 171 A N 0.654 123.466 122.820 -0.013 0.000 2.076 171 A HA -0.044 4.231 4.320 -0.074 0.000 0.220 171 A C 1.886 179.500 177.584 0.049 0.000 1.160 171 A CA 1.117 53.156 52.037 0.004 0.000 0.653 171 A CB -0.627 18.372 19.000 -0.002 0.000 0.801 171 A HN 0.652 nan 8.150 nan 0.000 0.455 172 K N 0.374 120.796 120.400 0.037 0.000 2.432 172 K HA -0.013 4.262 4.320 -0.074 0.000 0.196 172 K C 0.241 176.853 176.600 0.021 0.000 1.038 172 K CA 0.729 57.045 56.287 0.049 0.000 0.986 172 K CB -0.110 32.373 32.500 -0.030 0.000 0.782 172 K HN 0.517 nan 8.250 nan 0.000 0.485 173 D N 0.031 120.442 120.400 0.018 0.000 2.340 173 D HA 0.079 4.674 4.640 -0.074 0.000 0.217 173 D C 0.341 176.671 176.300 0.050 0.000 1.081 173 D CA 0.034 54.043 54.000 0.015 0.000 0.842 173 D CB 0.766 41.561 40.800 -0.009 0.000 0.934 173 D HN 0.153 nan 8.370 nan 0.000 0.511 174 I N 0.561 121.167 120.570 0.060 0.000 2.608 174 I HA 0.318 4.443 4.170 -0.074 0.000 0.295 174 I C -1.495 174.635 176.117 0.021 0.000 1.049 174 I CA -0.798 60.499 61.300 -0.005 0.000 1.063 174 I CB 2.343 40.245 38.000 -0.164 0.000 1.248 174 I HN -0.406 nan 8.210 nan 0.000 0.424 175 V N 6.988 126.901 119.914 -0.002 0.000 2.577 175 V HA 0.403 4.478 4.120 -0.074 0.000 0.303 175 V C -1.213 174.908 176.094 0.045 0.000 1.042 175 V CA -0.505 61.823 62.300 0.047 0.000 0.872 175 V CB 1.792 33.708 31.823 0.155 0.000 0.998 175 V HN 0.527 nan 8.190 nan 0.000 0.423 176 Y N 4.602 124.997 120.300 0.159 0.000 2.334 176 Y HA 0.708 5.207 4.550 -0.085 0.000 0.328 176 Y C 0.261 176.297 175.900 0.227 0.000 1.130 176 Y CA -0.744 57.478 58.100 0.204 0.000 1.163 176 Y CB 1.610 40.156 38.460 0.143 0.000 1.207 176 Y HN 0.405 nan 8.280 nan 0.000 0.471 177 I N 1.802 122.594 120.570 0.370 0.000 2.529 177 I HA 0.417 4.543 4.170 -0.074 0.000 0.284 177 I C 0.247 176.452 176.117 0.146 0.000 1.088 177 I CA -0.471 60.972 61.300 0.238 0.000 1.062 177 I CB 1.910 39.974 38.000 0.107 0.000 1.218 177 I HN 0.821 nan 8.210 nan 0.000 0.442 178 G N 5.254 114.139 108.800 0.141 0.000 2.159 178 G HA2 -0.158 3.757 3.960 -0.074 0.000 0.170 178 G HA3 -0.158 3.757 3.960 -0.074 0.000 0.170 178 G C -0.027 174.907 174.900 0.056 0.000 1.007 178 G CA -0.749 44.400 45.100 0.080 0.000 0.672 178 G HN 0.469 nan 8.290 nan 0.000 0.507 179 L N 1.356 122.624 121.223 0.075 0.000 2.597 179 L HA 0.283 4.579 4.340 -0.074 0.000 0.271 179 L C 1.883 178.735 176.870 -0.030 0.000 1.157 179 L CA 0.563 55.396 54.840 -0.011 0.000 0.928 179 L CB 0.226 42.248 42.059 -0.061 0.000 1.216 179 L HN 0.597 nan 8.230 nan 0.000 0.481 180 R N 1.228 121.682 120.500 -0.076 0.000 2.502 180 R HA 0.160 4.455 4.340 -0.074 0.000 0.174 180 R C 0.031 176.282 176.300 -0.082 0.000 1.201 180 R CA -0.594 55.470 56.100 -0.061 0.000 1.151 180 R CB -0.097 30.177 30.300 -0.043 0.000 1.202 180 R HN 0.306 nan 8.270 nan 0.000 0.509 181 D N 2.293 122.628 120.400 -0.108 0.000 2.348 181 D HA 0.240 4.835 4.640 -0.074 0.000 0.259 181 D C -1.194 175.103 176.300 -0.004 0.000 1.296 181 D CA 0.083 54.063 54.000 -0.033 0.000 0.931 181 D CB 0.983 41.803 40.800 0.034 0.000 1.067 181 D HN 0.085 nan 8.370 nan 0.000 0.503 182 V N 4.208 124.098 119.914 -0.040 0.000 2.577 182 V HA 0.236 4.311 4.120 -0.074 0.000 0.303 182 V C 0.083 176.152 176.094 -0.041 0.000 1.042 182 V CA -1.120 61.147 62.300 -0.056 0.000 0.872 182 V CB 2.045 33.796 31.823 -0.120 0.000 0.998 182 V HN 0.399 nan 8.190 nan 0.000 0.423 183 D N 5.116 125.502 120.400 -0.024 0.000 2.360 183 D HA 0.222 4.817 4.640 -0.074 0.000 0.242 183 D C -1.487 174.813 176.300 0.001 0.000 1.184 183 D CA -1.526 52.464 54.000 -0.016 0.000 0.930 183 D CB 1.308 42.097 40.800 -0.019 0.000 1.161 183 D HN 0.233 nan 8.370 nan 0.000 0.447 184 P HA -0.097 nan 4.420 nan 0.000 0.215 184 P C 1.366 178.711 177.300 0.075 0.000 1.157 184 P CA 1.542 64.665 63.100 0.037 0.000 0.868 184 P CB 0.144 31.847 31.700 0.005 0.000 0.788 185 G N 0.125 108.942 108.800 0.028 0.000 2.459 185 G HA2 -0.281 3.635 3.960 -0.074 0.000 0.217 185 G HA3 -0.281 3.635 3.960 -0.074 0.000 0.217 185 G C 1.440 176.378 174.900 0.064 0.000 1.183 185 G CA 0.883 46.006 45.100 0.038 0.000 0.776 185 G HN 0.285 nan 8.290 nan 0.000 0.552 186 E N -0.561 119.642 120.200 0.004 0.000 2.085 186 E HA -0.192 4.113 4.350 -0.074 0.000 0.194 186 E C 2.186 178.754 176.600 -0.054 0.000 0.994 186 E CA 0.929 57.300 56.400 -0.049 0.000 0.801 186 E CB -0.364 29.281 29.700 -0.092 0.000 0.743 186 E HN 0.613 nan 8.360 nan 0.000 0.453 187 H N -0.371 118.637 119.070 -0.104 0.000 2.421 187 H HA -0.185 4.323 4.556 -0.080 0.000 0.298 187 H C 2.026 177.306 175.328 -0.079 0.000 1.087 187 H CA 1.499 57.465 56.048 -0.136 0.000 1.330 187 H CB 0.019 29.717 29.762 -0.106 0.000 1.388 187 H HN 0.233 nan 8.280 nan 0.000 0.526 188 Y N 1.364 121.578 120.300 -0.143 0.000 2.114 188 Y HA -0.198 4.301 4.550 -0.084 0.000 0.284 188 Y C 2.584 178.376 175.900 -0.181 0.000 1.143 188 Y CA 1.777 59.780 58.100 -0.162 0.000 1.135 188 Y CB -0.670 37.745 38.460 -0.076 0.000 0.980 188 Y HN 0.108 nan 8.280 nan 0.000 0.499 189 I N 0.836 121.300 120.570 -0.177 0.000 2.194 189 I HA -0.344 3.781 4.170 -0.074 0.000 0.246 189 I C 2.463 178.418 176.117 -0.270 0.000 1.093 189 I CA 2.139 63.302 61.300 -0.229 0.000 1.355 189 I CB -0.657 37.285 38.000 -0.097 0.000 1.046 189 I HN 0.421 nan 8.210 nan 0.000 0.413 190 I N -1.579 118.828 120.570 -0.272 0.000 2.546 190 I HA -0.162 3.963 4.170 -0.074 0.000 0.255 190 I C 2.275 178.237 176.117 -0.258 0.000 1.163 190 I CA 1.277 62.428 61.300 -0.249 0.000 1.457 190 I CB -0.456 37.342 38.000 -0.337 0.000 1.092 190 I HN 0.079 nan 8.210 nan 0.000 0.434 191 K N 1.363 121.531 120.400 -0.386 0.000 2.067 191 K HA 0.048 4.323 4.320 -0.074 0.000 0.203 191 K C 2.173 178.600 176.600 -0.287 0.000 1.048 191 K CA 1.591 57.681 56.287 -0.328 0.000 0.954 191 K CB -0.750 31.484 32.500 -0.443 0.000 0.737 191 K HN 0.316 nan 8.250 nan 0.000 0.444 192 T N 2.159 116.461 114.554 -0.421 0.000 2.746 192 T HA -0.096 4.209 4.350 -0.074 0.000 0.267 192 T C 1.649 176.215 174.700 -0.224 0.000 1.039 192 T CA 1.033 62.901 62.100 -0.387 0.000 1.142 192 T CB -0.086 68.407 68.868 -0.625 0.000 0.866 192 T HN -0.048 nan 8.240 nan 0.000 0.444 193 L N 0.389 121.497 121.223 -0.192 0.000 2.554 193 L HA 0.335 4.630 4.340 -0.074 0.000 0.226 193 L C 1.817 178.646 176.870 -0.067 0.000 1.137 193 L CA 0.616 55.390 54.840 -0.110 0.000 0.863 193 L CB -0.980 41.025 42.059 -0.091 0.000 0.985 193 L HN 0.476 nan 8.230 nan 0.000 0.451 194 G N 0.282 109.037 108.800 -0.074 0.000 2.221 194 G HA2 -0.298 3.618 3.960 -0.074 0.000 0.265 194 G HA3 -0.298 3.618 3.960 -0.074 0.000 0.265 194 G C 0.378 175.280 174.900 0.004 0.000 1.041 194 G CA 0.047 45.127 45.100 -0.034 0.000 0.807 194 G HN 0.310 nan 8.290 nan 0.000 0.502 195 I N 0.075 120.658 120.570 0.021 0.000 2.533 195 I HA 0.178 4.303 4.170 -0.074 0.000 0.284 195 I C 0.920 177.093 176.117 0.093 0.000 1.109 195 I CA -0.466 60.877 61.300 0.071 0.000 1.412 195 I CB 0.860 38.923 38.000 0.106 0.000 1.396 195 I HN 0.064 nan 8.210 nan 0.000 0.543 196 K N 7.631 127.989 120.400 -0.069 0.000 2.368 196 K HA 0.209 4.485 4.320 -0.074 0.000 0.282 196 K C -1.125 175.387 176.600 -0.147 0.000 1.035 196 K CA 0.280 56.350 56.287 -0.360 0.000 0.973 196 K CB 0.317 32.275 32.500 -0.904 0.000 0.957 196 K HN 0.434 nan 8.250 nan 0.000 0.474 197 Y N 1.006 121.068 120.300 -0.396 0.000 2.638 197 Y HA 0.626 5.137 4.550 -0.066 0.000 0.335 197 Y C -1.519 174.087 175.900 -0.489 0.000 1.155 197 Y CA -1.599 56.362 58.100 -0.231 0.000 1.046 197 Y CB 1.005 39.437 38.460 -0.046 0.000 1.303 197 Y HN 0.294 nan 8.280 nan 0.000 0.460 198 F N 2.096 122.119 119.950 0.122 0.000 2.676 198 F HA 0.511 4.993 4.527 -0.075 0.000 0.371 198 F C 0.272 176.152 175.800 0.132 0.000 1.141 198 F CA -0.771 57.246 58.000 0.028 0.000 1.133 198 F CB 1.465 40.454 39.000 -0.018 0.000 1.376 198 F HN 0.729 nan 8.300 nan 0.000 0.491 199 S N 2.167 118.055 115.700 0.314 0.000 2.617 199 S HA 0.191 4.616 4.470 -0.074 0.000 0.259 199 S C 1.493 176.181 174.600 0.148 0.000 1.301 199 S CA -0.762 57.565 58.200 0.212 0.000 0.984 199 S CB 0.749 64.061 63.200 0.187 0.000 0.954 199 S HN 0.473 nan 8.310 nan 0.000 0.572 200 M N 1.280 120.934 119.600 0.091 0.000 2.267 200 M HA -0.084 4.351 4.480 -0.074 0.000 0.263 200 M C 2.484 178.822 176.300 0.064 0.000 1.063 200 M CA 2.083 57.424 55.300 0.068 0.000 1.090 200 M CB -2.411 30.217 32.600 0.046 0.000 1.392 200 M HN 1.036 nan 8.290 nan 0.000 0.422 201 T N -1.482 113.113 114.554 0.068 0.000 2.867 201 T HA -0.121 4.184 4.350 -0.074 0.000 0.268 201 T C 1.588 176.325 174.700 0.062 0.000 1.057 201 T CA 1.492 63.625 62.100 0.055 0.000 1.136 201 T CB 0.039 68.935 68.868 0.047 0.000 0.874 201 T HN 0.263 nan 8.240 nan 0.000 0.466 202 E N 0.663 120.921 120.200 0.097 0.000 2.152 202 E HA 0.069 4.374 4.350 -0.074 0.000 0.192 202 E C 2.320 178.971 176.600 0.084 0.000 0.983 202 E CA 0.671 57.142 56.400 0.117 0.000 0.818 202 E CB -0.418 29.421 29.700 0.231 0.000 0.758 202 E HN 0.420 nan 8.360 nan 0.000 0.467 203 V N 1.543 121.498 119.914 0.068 0.000 2.427 203 V HA -0.229 3.847 4.120 -0.074 0.000 0.248 203 V C 1.459 177.551 176.094 -0.005 0.000 1.051 203 V CA 1.822 64.125 62.300 0.005 0.000 1.048 203 V CB -0.416 31.414 31.823 0.011 0.000 0.666 203 V HN 0.226 nan 8.190 nan 0.000 0.456 204 D N 0.124 120.533 120.400 0.015 0.000 2.097 204 D HA -0.176 4.420 4.640 -0.074 0.000 0.197 204 D C 2.145 178.446 176.300 0.001 0.000 0.984 204 D CA 1.519 55.523 54.000 0.008 0.000 0.826 204 D CB -0.185 40.625 40.800 0.017 0.000 0.973 204 D HN 0.422 nan 8.370 nan 0.000 0.460 205 K N 0.565 120.971 120.400 0.010 0.000 2.002 205 K HA -0.108 4.167 4.320 -0.074 0.000 0.209 205 K C 2.241 178.838 176.600 -0.005 0.000 1.048 205 K CA 0.979 57.271 56.287 0.007 0.000 0.930 205 K CB -0.093 32.417 32.500 0.018 0.000 0.714 205 K HN 0.098 nan 8.250 nan 0.000 0.438 206 L N -0.539 120.678 121.223 -0.010 0.000 2.202 206 L HA 0.193 4.488 4.340 -0.074 0.000 0.205 206 L C 0.859 177.692 176.870 -0.063 0.000 1.083 206 L CA 0.351 55.172 54.840 -0.033 0.000 0.790 206 L CB -0.148 41.887 42.059 -0.039 0.000 0.942 206 L HN 0.526 nan 8.230 nan 0.000 0.452 207 G N -0.013 108.742 108.800 -0.076 0.000 2.784 207 G HA2 -0.185 3.730 3.960 -0.074 0.000 0.686 207 G HA3 -0.185 3.730 3.960 -0.074 0.000 0.686 207 G C -0.042 174.769 174.900 -0.147 0.000 1.156 207 G CA -0.324 44.713 45.100 -0.104 0.000 0.757 207 G HN -0.031 nan 8.290 nan 0.000 0.642 208 I N 2.279 122.746 120.570 -0.171 0.000 2.335 208 I HA 0.013 4.139 4.170 -0.074 0.000 0.251 208 I C 2.606 178.619 176.117 -0.173 0.000 1.129 208 I CA 3.174 64.372 61.300 -0.170 0.000 1.402 208 I CB -0.615 37.303 38.000 -0.136 0.000 1.069 208 I HN 0.977 nan 8.210 nan 0.000 0.424 209 G N -0.086 108.539 108.800 -0.292 0.000 2.459 209 G HA2 -0.372 3.543 3.960 -0.074 0.000 0.217 209 G HA3 -0.372 3.543 3.960 -0.074 0.000 0.217 209 G C 1.755 176.632 174.900 -0.037 0.000 1.183 209 G CA 1.154 46.154 45.100 -0.168 0.000 0.776 209 G HN 0.335 nan 8.290 nan 0.000 0.552 210 K N 0.228 120.572 120.400 -0.093 0.000 2.155 210 K HA 0.086 4.362 4.320 -0.074 0.000 0.203 210 K C 2.492 178.982 176.600 -0.185 0.000 1.052 210 K CA 0.818 57.053 56.287 -0.087 0.000 0.948 210 K CB -0.565 31.894 32.500 -0.069 0.000 0.728 210 K HN 0.177 nan 8.250 nan 0.000 0.448 211 V N 0.814 120.543 119.914 -0.308 0.000 2.287 211 V HA -0.276 3.799 4.120 -0.074 0.000 0.248 211 V C 2.296 178.019 176.094 -0.618 0.000 1.053 211 V CA 1.751 63.642 62.300 -0.682 0.000 1.027 211 V CB -0.442 30.974 31.823 -0.678 0.000 0.646 211 V HN 0.345 nan 8.190 nan 0.000 0.447 212 M N -0.776 118.604 119.600 -0.367 0.000 2.175 212 M HA -0.138 4.297 4.480 -0.074 0.000 0.264 212 M C 2.111 178.156 176.300 -0.426 0.000 1.063 212 M CA 1.393 56.414 55.300 -0.466 0.000 1.119 212 M CB -1.243 31.196 32.600 -0.268 0.000 1.377 212 M HN 0.449 nan 8.290 nan 0.000 0.415 213 E N 0.346 120.468 120.200 -0.130 0.000 2.058 213 E HA -0.203 4.102 4.350 -0.074 0.000 0.194 213 E C 1.875 178.501 176.600 0.042 0.000 0.997 213 E CA 1.263 57.684 56.400 0.036 0.000 0.801 213 E CB 0.137 29.864 29.700 0.045 0.000 0.746 213 E HN 0.533 nan 8.360 nan 0.000 0.450 214 E N -0.719 119.467 120.200 -0.023 0.000 2.107 214 E HA -0.135 4.171 4.350 -0.074 0.000 0.191 214 E C 2.180 178.882 176.600 0.169 0.000 0.982 214 E CA 1.466 57.923 56.400 0.095 0.000 0.809 214 E CB 0.026 29.826 29.700 0.167 0.000 0.756 214 E HN 0.359 nan 8.360 nan 0.000 0.459 215 T N -1.138 113.434 114.554 0.030 0.000 2.951 215 T HA -0.094 4.211 4.350 -0.074 0.000 0.268 215 T C 1.591 176.404 174.700 0.189 0.000 1.073 215 T CA 0.620 62.802 62.100 0.136 0.000 1.134 215 T CB -0.236 68.620 68.868 -0.021 0.000 0.884 215 T HN -0.042 nan 8.240 nan 0.000 0.479 216 F N 2.796 122.821 119.950 0.125 0.000 2.187 216 F HA 0.126 4.608 4.527 -0.074 0.000 0.295 216 F C 3.066 178.919 175.800 0.088 0.000 1.091 216 F CA 0.535 58.586 58.000 0.085 0.000 1.308 216 F CB -1.081 37.942 39.000 0.039 0.000 1.030 216 F HN 0.374 nan 8.300 nan 0.000 0.487 217 S N -0.993 114.883 115.700 0.294 0.000 2.423 217 S HA -0.239 4.186 4.470 -0.074 0.000 0.231 217 S C 1.966 176.682 174.600 0.194 0.000 1.014 217 S CA 0.841 59.159 58.200 0.195 0.000 0.965 217 S CB -1.272 62.023 63.200 0.158 0.000 0.785 217 S HN 0.464 nan 8.310 nan 0.000 0.495 218 Y N 1.977 122.344 120.300 0.112 0.000 2.206 218 Y HA 0.253 4.758 4.550 -0.076 0.000 0.292 218 Y C 1.867 177.812 175.900 0.076 0.000 1.123 218 Y CA 1.125 59.273 58.100 0.080 0.000 1.142 218 Y CB -0.232 38.274 38.460 0.078 0.000 1.006 218 Y HN 0.198 nan 8.280 nan 0.000 0.518 219 L N -0.614 120.678 121.223 0.114 0.000 2.307 219 L HA -0.002 4.294 4.340 -0.074 0.000 0.211 219 L C 1.371 178.245 176.870 0.005 0.000 1.099 219 L CA 0.615 55.461 54.840 0.010 0.000 0.816 219 L CB -0.036 42.127 42.059 0.174 0.000 0.952 219 L HN 0.219 nan 8.230 nan 0.000 0.455 220 L N -1.571 119.690 121.223 0.063 0.000 2.858 220 L HA 0.284 4.579 4.340 -0.074 0.000 0.251 220 L C 2.242 179.116 176.870 0.007 0.000 1.149 220 L CA 0.067 54.920 54.840 0.022 0.000 0.955 220 L CB -0.116 41.953 42.059 0.017 0.000 1.289 220 L HN 0.102 nan 8.230 nan 0.000 0.542 221 G N 0.917 109.726 108.800 0.016 0.000 2.491 221 G HA2 -0.247 3.668 3.960 -0.074 0.000 0.218 221 G HA3 -0.247 3.668 3.960 -0.074 0.000 0.218 221 G C 1.745 176.640 174.900 -0.009 0.000 1.180 221 G CA 0.718 45.826 45.100 0.012 0.000 0.774 221 G HN 0.233 nan 8.290 nan 0.000 0.562 222 R N -0.384 120.098 120.500 -0.029 0.000 2.051 222 R HA 0.121 4.416 4.340 -0.074 0.000 0.225 222 R C 0.313 176.597 176.300 -0.026 0.000 1.155 222 R CA 0.808 56.890 56.100 -0.029 0.000 0.945 222 R CB -0.052 30.222 30.300 -0.042 0.000 0.840 222 R HN 0.145 nan 8.270 nan 0.000 0.432 223 K N 1.412 121.794 120.400 -0.031 0.000 2.316 223 K HA 0.284 4.559 4.320 -0.074 0.000 0.251 223 K C -0.869 175.714 176.600 -0.027 0.000 0.934 223 K CA -0.910 55.362 56.287 -0.026 0.000 0.802 223 K CB 2.061 34.547 32.500 -0.024 0.000 1.171 223 K HN -0.259 nan 8.250 nan 0.000 0.426 224 K N 3.034 123.417 120.400 -0.028 0.000 2.258 224 K HA 0.231 4.506 4.320 -0.074 0.000 0.284 224 K C 0.093 176.675 176.600 -0.030 0.000 1.051 224 K CA -0.204 56.061 56.287 -0.038 0.000 0.923 224 K CB 0.664 33.137 32.500 -0.046 0.000 1.046 224 K HN 0.573 nan 8.250 nan 0.000 0.474 225 R N 2.268 122.748 120.500 -0.032 0.000 2.740 225 R HA 0.563 4.858 4.340 -0.074 0.000 0.273 225 R C -2.868 173.407 176.300 -0.042 0.000 0.998 225 R CA -2.276 53.807 56.100 -0.028 0.000 0.900 225 R CB 0.475 30.765 30.300 -0.016 0.000 1.223 225 R HN 0.233 nan 8.270 nan 0.000 0.466 226 P HA 0.092 nan 4.420 nan 0.000 0.267 226 P C -0.523 176.766 177.300 -0.018 0.000 1.200 226 P CA 0.225 63.275 63.100 -0.083 0.000 0.772 226 P CB 0.471 32.035 31.700 -0.227 0.000 0.855 227 I N 1.946 122.535 120.570 0.030 0.000 2.441 227 I HA 0.289 4.415 4.170 -0.074 0.000 0.295 227 I C 0.248 176.461 176.117 0.160 0.000 0.994 227 I CA -0.594 60.756 61.300 0.083 0.000 1.144 227 I CB 1.338 39.385 38.000 0.079 0.000 1.314 227 I HN 0.392 nan 8.210 nan 0.000 0.445 228 H N 6.014 125.140 119.070 0.093 0.000 2.595 228 H HA 0.448 4.959 4.556 -0.075 0.000 0.313 228 H C -1.253 174.151 175.328 0.126 0.000 1.023 228 H CA -0.724 55.419 56.048 0.158 0.000 1.218 228 H CB 1.237 31.083 29.762 0.140 0.000 1.403 228 H HN 0.411 nan 8.280 nan 0.000 0.477 229 L N 4.823 125.979 121.223 -0.112 0.000 2.255 229 L HA 0.371 4.667 4.340 -0.074 0.000 0.289 229 L C -0.551 176.278 176.870 -0.069 0.000 1.046 229 L CA 0.075 54.900 54.840 -0.025 0.000 0.816 229 L CB 0.962 43.010 42.059 -0.018 0.000 1.197 229 L HN 0.551 nan 8.230 nan 0.000 0.427 230 S N 5.366 121.084 115.700 0.029 0.000 2.420 230 S HA 0.480 4.906 4.470 -0.074 0.000 0.313 230 S C -0.896 173.556 174.600 -0.246 0.000 1.079 230 S CA -0.406 57.747 58.200 -0.079 0.000 1.104 230 S CB -0.069 63.036 63.200 -0.159 0.000 0.969 230 S HN 0.439 nan 8.310 nan 0.000 0.471 231 F N 4.670 124.445 119.950 -0.292 0.000 2.375 231 F HA 0.373 4.855 4.527 -0.075 0.000 0.361 231 F C -0.037 175.574 175.800 -0.314 0.000 1.117 231 F CA -1.424 56.423 58.000 -0.255 0.000 1.037 231 F CB 1.093 39.998 39.000 -0.158 0.000 1.192 231 F HN 0.472 nan 8.300 nan 0.000 0.452 232 D N 5.270 125.662 120.400 -0.013 0.000 2.396 232 D HA 0.087 4.682 4.640 -0.074 0.000 0.225 232 D C 1.154 177.626 176.300 0.286 0.000 1.121 232 D CA 0.092 54.101 54.000 0.015 0.000 0.853 232 D CB 1.649 42.487 40.800 0.064 0.000 1.043 232 D HN 0.439 nan 8.370 nan 0.000 0.500 233 V N 3.865 123.926 119.914 0.245 0.000 2.527 233 V HA -0.320 3.755 4.120 -0.074 0.000 0.255 233 V C 1.642 177.878 176.094 0.236 0.000 1.081 233 V CA 2.465 64.899 62.300 0.223 0.000 1.092 233 V CB -0.477 31.399 31.823 0.089 0.000 0.673 233 V HN 0.682 nan 8.190 nan 0.000 0.470 234 D N -0.306 120.221 120.400 0.213 0.000 2.371 234 D HA 0.008 4.604 4.640 -0.074 0.000 0.234 234 D C 1.745 178.147 176.300 0.169 0.000 1.049 234 D CA 0.936 55.056 54.000 0.200 0.000 0.907 234 D CB -0.508 40.438 40.800 0.244 0.000 0.891 234 D HN 0.374 nan 8.370 nan 0.000 0.531 235 G N -0.221 108.693 108.800 0.191 0.000 2.744 235 G HA2 0.115 4.030 3.960 -0.074 0.000 0.211 235 G HA3 0.115 4.030 3.960 -0.074 0.000 0.211 235 G C 0.553 175.551 174.900 0.163 0.000 1.143 235 G CA -0.105 45.069 45.100 0.123 0.000 0.788 235 G HN 0.268 nan 8.290 nan 0.000 0.534 236 L N -0.077 121.280 121.223 0.223 0.000 2.332 236 L HA 0.348 4.643 4.340 -0.074 0.000 0.269 236 L C -0.170 176.854 176.870 0.257 0.000 1.016 236 L CA -0.970 54.022 54.840 0.254 0.000 0.809 236 L CB 1.513 43.749 42.059 0.295 0.000 1.280 236 L HN 0.002 nan 8.230 nan 0.000 0.447 237 D N 1.533 122.142 120.400 0.349 0.000 2.443 237 D HA 0.039 4.634 4.640 -0.074 0.000 0.239 237 D C -1.772 174.619 176.300 0.151 0.000 1.136 237 D CA -1.192 52.947 54.000 0.232 0.000 0.879 237 D CB 2.018 42.963 40.800 0.242 0.000 1.195 237 D HN 0.227 nan 8.370 nan 0.000 0.443 238 P HA -0.138 nan 4.420 nan 0.000 0.220 238 P C 1.380 178.640 177.300 -0.067 0.000 1.144 238 P CA 0.452 63.566 63.100 0.023 0.000 0.800 238 P CB 0.321 32.030 31.700 0.015 0.000 0.772 239 V N -2.238 117.540 119.914 -0.226 0.000 2.913 239 V HA -0.174 3.902 4.120 -0.074 0.000 0.260 239 V C 1.503 177.250 176.094 -0.577 0.000 1.098 239 V CA 1.701 63.726 62.300 -0.458 0.000 1.121 239 V CB -0.979 30.414 31.823 -0.717 0.000 0.714 239 V HN 0.058 nan 8.190 nan 0.000 0.487 240 F N -0.297 119.691 119.950 0.063 0.000 2.553 240 F HA 0.143 4.624 4.527 -0.077 0.000 0.282 240 F C 1.551 177.397 175.800 0.077 0.000 1.089 240 F CA 0.796 58.845 58.000 0.082 0.000 1.411 240 F CB -0.218 38.868 39.000 0.143 0.000 1.125 240 F HN 0.128 nan 8.300 nan 0.000 0.610 241 T N -1.387 113.304 114.554 0.227 0.000 3.514 241 T HA 0.277 4.582 4.350 -0.074 0.000 0.259 241 T C -2.030 172.730 174.700 0.100 0.000 1.466 241 T CA -1.665 60.527 62.100 0.153 0.000 1.562 241 T CB 0.686 69.654 68.868 0.167 0.000 0.924 241 T HN -0.098 nan 8.240 nan 0.000 0.678 242 P HA 0.059 nan 4.420 nan 0.000 0.221 242 P C 0.798 178.126 177.300 0.047 0.000 1.150 242 P CA 0.428 63.552 63.100 0.041 0.000 0.800 242 P CB -0.044 31.663 31.700 0.012 0.000 0.787 243 A N 0.770 123.619 122.820 0.048 0.000 3.063 243 A HA 0.388 4.663 4.320 -0.074 0.000 0.263 243 A C 0.112 177.729 177.584 0.054 0.000 1.736 243 A CA 0.169 52.232 52.037 0.044 0.000 1.408 243 A CB -1.198 17.823 19.000 0.036 0.000 1.108 243 A HN 0.197 nan 8.150 nan 0.000 0.621 244 T N -1.843 112.750 114.554 0.066 0.000 2.896 244 T HA 0.534 4.839 4.350 -0.074 0.000 0.297 244 T C 1.236 175.984 174.700 0.080 0.000 1.108 244 T CA -0.045 62.104 62.100 0.083 0.000 1.004 244 T CB 1.687 70.625 68.868 0.116 0.000 1.159 244 T HN 0.330 nan 8.240 nan 0.000 0.499 245 G N 0.646 109.495 108.800 0.081 0.000 2.484 245 G HA2 0.107 4.022 3.960 -0.074 0.000 0.218 245 G HA3 0.107 4.022 3.960 -0.074 0.000 0.218 245 G C 0.780 175.739 174.900 0.098 0.000 1.130 245 G CA 0.842 45.982 45.100 0.066 0.000 0.784 245 G HN 0.951 nan 8.290 nan 0.000 0.543 246 T N -0.616 114.028 114.554 0.149 0.000 3.427 246 T HA 0.521 4.827 4.350 -0.074 0.000 0.306 246 T C -3.028 171.811 174.700 0.232 0.000 1.733 246 T CA -1.871 60.344 62.100 0.191 0.000 1.599 246 T CB 1.806 70.792 68.868 0.197 0.000 0.964 246 T HN -0.168 nan 8.240 nan 0.000 0.701 247 P HA 0.291 nan 4.420 nan 0.000 0.266 247 P C -0.651 176.713 177.300 0.105 0.000 1.215 247 P CA -0.111 63.060 63.100 0.119 0.000 0.763 247 P CB 0.789 32.538 31.700 0.080 0.000 0.806 248 V N 5.115 125.080 119.914 0.085 0.000 2.483 248 V HA 0.200 4.276 4.120 -0.074 0.000 0.297 248 V C 0.563 176.681 176.094 0.040 0.000 1.027 248 V CA -0.961 61.371 62.300 0.053 0.000 0.855 248 V CB 1.879 33.712 31.823 0.015 0.000 0.995 248 V HN 0.399 nan 8.190 nan 0.000 0.424 249 V N 2.026 121.960 119.914 0.033 0.000 3.096 249 V HA 0.744 4.819 4.120 -0.074 0.000 0.306 249 V C 1.180 177.292 176.094 0.031 0.000 1.088 249 V CA 0.611 62.928 62.300 0.028 0.000 1.129 249 V CB 0.524 32.357 31.823 0.017 0.000 1.014 249 V HN 1.878 nan 8.190 nan 0.000 0.486 250 G N 1.499 110.323 108.800 0.041 0.000 2.204 250 G HA2 0.016 3.932 3.960 -0.074 0.000 0.244 250 G HA3 0.016 3.932 3.960 -0.074 0.000 0.244 250 G C 0.390 175.327 174.900 0.062 0.000 1.062 250 G CA 0.217 45.346 45.100 0.048 0.000 0.798 250 G HN 1.759 nan 8.290 nan 0.000 0.496 251 G N -1.206 107.649 108.800 0.091 0.000 2.543 251 G HA2 0.689 4.604 3.960 -0.074 0.000 0.267 251 G HA3 0.689 4.604 3.960 -0.074 0.000 0.267 251 G C 0.500 175.480 174.900 0.132 0.000 1.406 251 G CA -1.082 44.079 45.100 0.103 0.000 1.048 251 G HN 0.651 nan 8.290 nan 0.000 0.548 252 L N 0.757 122.056 121.223 0.127 0.000 2.461 252 L HA 0.252 4.547 4.340 -0.074 0.000 0.272 252 L C 1.194 178.137 176.870 0.122 0.000 1.197 252 L CA -0.370 54.532 54.840 0.103 0.000 0.836 252 L CB 1.054 43.164 42.059 0.084 0.000 1.105 252 L HN 0.610 nan 8.230 nan 0.000 0.477 253 S N 1.191 116.909 115.700 0.030 0.000 2.632 253 S HA 0.094 4.519 4.470 -0.074 0.000 0.271 253 S C 0.794 175.139 174.600 -0.424 0.000 1.260 253 S CA -0.587 57.526 58.200 -0.146 0.000 1.010 253 S CB 0.715 63.889 63.200 -0.043 0.000 0.965 253 S HN 0.589 nan 8.310 nan 0.000 0.534 254 Y N 2.039 121.631 120.300 -1.179 0.000 2.151 254 Y HA -0.214 4.292 4.550 -0.075 0.000 0.284 254 Y C 2.478 178.185 175.900 -0.323 0.000 1.166 254 Y CA 1.983 59.625 58.100 -0.763 0.000 1.163 254 Y CB -0.194 37.765 38.460 -0.836 0.000 0.974 254 Y HN 0.714 nan 8.280 nan 0.000 0.511 255 R N 0.091 120.497 120.500 -0.157 0.000 2.066 255 R HA -0.153 4.143 4.340 -0.074 0.000 0.232 255 R C 2.186 178.456 176.300 -0.051 0.000 1.131 255 R CA 1.896 57.957 56.100 -0.066 0.000 0.955 255 R CB -0.293 30.002 30.300 -0.008 0.000 0.851 255 R HN 0.481 nan 8.270 nan 0.000 0.432 256 E N -0.470 119.698 120.200 -0.053 0.000 2.150 256 E HA -0.111 4.194 4.350 -0.074 0.000 0.193 256 E C 2.033 178.659 176.600 0.043 0.000 0.985 256 E CA 0.991 57.399 56.400 0.014 0.000 0.814 256 E CB -0.112 29.584 29.700 -0.006 0.000 0.752 256 E HN 0.490 nan 8.360 nan 0.000 0.466 257 G N 1.392 110.174 108.800 -0.031 0.000 2.414 257 G HA2 -0.228 3.687 3.960 -0.074 0.000 0.215 257 G HA3 -0.228 3.687 3.960 -0.074 0.000 0.215 257 G C 1.566 176.444 174.900 -0.037 0.000 1.188 257 G CA 0.393 45.507 45.100 0.024 0.000 0.783 257 G HN 0.085 nan 8.290 nan 0.000 0.537 258 L N -0.923 120.192 121.223 -0.180 0.000 2.131 258 L HA -0.067 4.228 4.340 -0.074 0.000 0.210 258 L C 2.587 179.429 176.870 -0.047 0.000 1.092 258 L CA 1.015 55.755 54.840 -0.168 0.000 0.759 258 L CB -0.452 41.458 42.059 -0.248 0.000 0.903 258 L HN 0.281 nan 8.230 nan 0.000 0.435 259 Y N 0.924 121.177 120.300 -0.080 0.000 2.165 259 Y HA -0.274 4.231 4.550 -0.076 0.000 0.286 259 Y C 2.366 178.260 175.900 -0.010 0.000 1.155 259 Y CA 1.491 59.568 58.100 -0.038 0.000 1.164 259 Y CB -0.147 38.287 38.460 -0.044 0.000 0.978 259 Y HN 0.012 nan 8.280 nan 0.000 0.513 260 I N -0.775 119.786 120.570 -0.015 0.000 2.113 260 I HA -0.380 3.746 4.170 -0.074 0.000 0.238 260 I C 2.200 178.285 176.117 -0.054 0.000 1.070 260 I CA 2.029 63.298 61.300 -0.051 0.000 1.332 260 I CB -0.958 37.060 38.000 0.030 0.000 1.044 260 I HN 0.190 nan 8.210 nan 0.000 0.402 261 T N 0.197 114.745 114.554 -0.010 0.000 2.685 261 T HA -0.247 4.058 4.350 -0.074 0.000 0.268 261 T C 1.676 176.352 174.700 -0.040 0.000 1.034 261 T CA 1.688 63.772 62.100 -0.027 0.000 1.149 261 T CB -0.463 68.361 68.868 -0.074 0.000 0.860 261 T HN 0.448 nan 8.240 nan 0.000 0.449 262 E N 0.496 120.642 120.200 -0.090 0.000 2.072 262 E HA -0.115 4.190 4.350 -0.074 0.000 0.191 262 E C 2.527 179.101 176.600 -0.043 0.000 0.985 262 E CA 0.736 57.099 56.400 -0.062 0.000 0.801 262 E CB -0.031 29.595 29.700 -0.124 0.000 0.750 262 E HN 0.407 nan 8.360 nan 0.000 0.452 263 E N 0.668 120.770 120.200 -0.163 0.000 2.106 263 E HA -0.120 4.185 4.350 -0.074 0.000 0.192 263 E C 2.138 178.807 176.600 0.115 0.000 0.984 263 E CA 0.659 57.035 56.400 -0.041 0.000 0.806 263 E CB -0.082 29.589 29.700 -0.049 0.000 0.750 263 E HN 0.346 nan 8.360 nan 0.000 0.458 264 I N 0.433 121.094 120.570 0.152 0.000 2.315 264 I HA -0.278 3.848 4.170 -0.074 0.000 0.248 264 I C 2.439 178.556 176.117 0.001 0.000 1.117 264 I CA 0.905 62.288 61.300 0.138 0.000 1.404 264 I CB -0.279 37.794 38.000 0.121 0.000 1.071 264 I HN 0.082 nan 8.210 nan 0.000 0.419 265 Y N 2.174 122.426 120.300 -0.080 0.000 2.181 265 Y HA -0.241 4.264 4.550 -0.075 0.000 0.288 265 Y C 2.332 178.197 175.900 -0.059 0.000 1.146 265 Y CA 1.574 59.627 58.100 -0.079 0.000 1.164 265 Y CB -0.291 38.128 38.460 -0.069 0.000 0.982 265 Y HN -0.045 nan 8.280 nan 0.000 0.515 266 K N -0.413 119.833 120.400 -0.256 0.000 2.280 266 K HA -0.142 4.133 4.320 -0.074 0.000 0.202 266 K C 2.040 178.441 176.600 -0.331 0.000 1.047 266 K CA 1.654 57.751 56.287 -0.317 0.000 0.942 266 K CB -0.334 32.093 32.500 -0.122 0.000 0.739 266 K HN 0.591 nan 8.250 nan 0.000 0.457 267 T N -2.685 111.666 114.554 -0.339 0.000 2.962 267 T HA -0.014 4.291 4.350 -0.074 0.000 0.270 267 T C 1.633 176.166 174.700 -0.278 0.000 1.088 267 T CA 0.975 62.853 62.100 -0.370 0.000 1.127 267 T CB -0.255 68.328 68.868 -0.474 0.000 0.883 267 T HN 0.360 nan 8.240 nan 0.000 0.493 268 G N 1.208 109.835 108.800 -0.288 0.000 2.189 268 G HA2 -0.247 3.668 3.960 -0.074 0.000 0.267 268 G HA3 -0.247 3.668 3.960 -0.074 0.000 0.267 268 G C 0.585 175.412 174.900 -0.122 0.000 0.975 268 G CA 0.541 45.513 45.100 -0.215 0.000 0.644 268 G HN 0.609 nan 8.290 nan 0.000 0.537 269 L N -0.251 120.894 121.223 -0.129 0.000 2.667 269 L HA 0.435 4.731 4.340 -0.074 0.000 0.232 269 L C 1.108 177.952 176.870 -0.043 0.000 1.138 269 L CA -0.666 54.124 54.840 -0.084 0.000 0.921 269 L CB 0.292 42.291 42.059 -0.101 0.000 1.180 269 L HN 0.245 nan 8.230 nan 0.000 0.487 270 L N -0.489 120.712 121.223 -0.038 0.000 2.513 270 L HA -0.000 4.295 4.340 -0.074 0.000 0.272 270 L C 1.059 177.939 176.870 0.017 0.000 1.187 270 L CA 0.942 55.769 54.840 -0.020 0.000 0.895 270 L CB 1.213 43.226 42.059 -0.076 0.000 1.147 270 L HN -0.027 nan 8.230 nan 0.000 0.483 271 S N 2.338 118.073 115.700 0.058 0.000 2.670 271 S HA 0.493 4.918 4.470 -0.074 0.000 0.241 271 S C 0.334 174.943 174.600 0.016 0.000 1.077 271 S CA 0.302 58.548 58.200 0.077 0.000 0.899 271 S CB 0.153 63.455 63.200 0.169 0.000 0.835 271 S HN 0.889 nan 8.310 nan 0.000 0.481 272 G N 1.046 109.892 108.800 0.078 0.000 2.667 272 G HA2 0.641 4.556 3.960 -0.074 0.000 0.298 272 G HA3 0.641 4.556 3.960 -0.074 0.000 0.298 272 G C -2.085 172.627 174.900 -0.312 0.000 1.377 272 G CA -0.406 44.641 45.100 -0.088 0.000 0.964 272 G HN 0.302 nan 8.290 nan 0.000 0.493 273 L N 1.187 122.260 121.223 -0.250 0.000 2.422 273 L HA 0.591 4.887 4.340 -0.074 0.000 0.264 273 L C -1.581 175.219 176.870 -0.117 0.000 0.984 273 L CA -0.891 53.820 54.840 -0.215 0.000 0.819 273 L CB 2.606 44.608 42.059 -0.096 0.000 1.330 273 L HN 0.436 nan 8.230 nan 0.000 0.410 274 D N 5.185 125.537 120.400 -0.081 0.000 2.629 274 D HA 0.418 5.014 4.640 -0.074 0.000 0.250 274 D C -0.551 175.732 176.300 -0.028 0.000 1.126 274 D CA -0.219 53.776 54.000 -0.009 0.000 0.852 274 D CB 2.919 43.744 40.800 0.042 0.000 1.335 274 D HN 0.204 nan 8.370 nan 0.000 0.518 275 I N 3.416 123.968 120.570 -0.030 0.000 2.412 275 I HA 0.247 4.372 4.170 -0.074 0.000 0.279 275 I C -0.045 176.041 176.117 -0.051 0.000 1.063 275 I CA -0.325 60.942 61.300 -0.055 0.000 1.193 275 I CB 0.305 38.267 38.000 -0.063 0.000 1.370 275 I HN 0.180 nan 8.210 nan 0.000 0.479 276 M N 4.214 123.755 119.600 -0.098 0.000 2.762 276 M HA 0.440 4.875 4.480 -0.074 0.000 0.306 276 M C 0.796 177.072 176.300 -0.041 0.000 1.223 276 M CA -0.355 54.883 55.300 -0.103 0.000 0.896 276 M CB 1.060 33.481 32.600 -0.299 0.000 1.684 276 M HN 0.312 nan 8.290 nan 0.000 0.491 277 E N -1.027 119.183 120.200 0.017 0.000 3.070 277 E HA -0.123 4.182 4.350 -0.074 0.000 0.285 277 E C -0.871 175.765 176.600 0.060 0.000 0.972 277 E CA 0.276 56.716 56.400 0.067 0.000 0.915 277 E CB -2.192 27.574 29.700 0.110 0.000 1.466 277 E HN 0.504 nan 8.360 nan 0.000 0.432 278 V N 2.188 122.126 119.914 0.041 0.000 2.405 278 V HA 0.136 4.211 4.120 -0.074 0.000 0.264 278 V C 0.706 176.822 176.094 0.036 0.000 1.048 278 V CA -0.167 62.155 62.300 0.037 0.000 0.966 278 V CB 1.027 32.864 31.823 0.022 0.000 1.015 278 V HN 0.141 nan 8.190 nan 0.000 0.477 279 N N 7.557 126.278 118.700 0.036 0.000 2.626 279 N HA 0.359 5.054 4.740 -0.074 0.000 0.242 279 N C -1.966 173.558 175.510 0.023 0.000 1.005 279 N CA -2.074 50.992 53.050 0.026 0.000 0.905 279 N CB 2.324 40.824 38.487 0.022 0.000 1.128 279 N HN 0.181 nan 8.380 nan 0.000 0.512 280 P HA -0.111 nan 4.420 nan 0.000 0.217 280 P C 1.069 178.377 177.300 0.013 0.000 1.148 280 P CA 1.493 64.603 63.100 0.017 0.000 0.828 280 P CB 0.175 31.885 31.700 0.016 0.000 0.783 281 T N -4.177 110.383 114.554 0.010 0.000 3.148 281 T HA 0.061 4.366 4.350 -0.074 0.000 0.253 281 T C 1.302 176.007 174.700 0.008 0.000 1.134 281 T CA 0.463 62.567 62.100 0.007 0.000 1.051 281 T CB -0.899 67.970 68.868 0.002 0.000 0.959 281 T HN 0.067 nan 8.240 nan 0.000 0.525 282 L N 0.890 122.121 121.223 0.012 0.000 2.628 282 L HA 0.392 4.687 4.340 -0.074 0.000 0.229 282 L C 1.428 178.308 176.870 0.016 0.000 1.137 282 L CA -0.505 54.343 54.840 0.014 0.000 0.909 282 L CB -0.193 41.878 42.059 0.020 0.000 1.137 282 L HN 0.353 nan 8.230 nan 0.000 0.470 283 G N 0.045 108.854 108.800 0.014 0.000 2.364 283 G HA2 0.127 4.042 3.960 -0.074 0.000 0.267 283 G HA3 0.127 4.042 3.960 -0.074 0.000 0.267 283 G C 0.591 175.496 174.900 0.008 0.000 1.233 283 G CA -0.338 44.770 45.100 0.013 0.000 0.885 283 G HN 0.148 nan 8.290 nan 0.000 0.490 284 K N 0.225 120.629 120.400 0.006 0.000 2.365 284 K HA 0.017 4.293 4.320 -0.074 0.000 0.199 284 K C 1.052 177.653 176.600 0.001 0.000 1.045 284 K CA 1.123 57.412 56.287 0.003 0.000 0.962 284 K CB 0.111 32.611 32.500 0.001 0.000 0.759 284 K HN 0.692 nan 8.250 nan 0.000 0.469 285 T N -4.549 110.006 114.554 0.001 0.000 2.894 285 T HA 0.233 4.538 4.350 -0.074 0.000 0.309 285 T C -2.646 172.055 174.700 0.002 0.000 1.208 285 T CA -1.853 60.247 62.100 0.000 0.000 1.016 285 T CB 1.983 70.850 68.868 -0.003 0.000 1.192 285 T HN -0.345 nan 8.240 nan 0.000 0.491 286 P HA -0.159 nan 4.420 nan 0.000 0.216 286 P C 1.449 178.752 177.300 0.005 0.000 1.150 286 P CA 1.509 64.611 63.100 0.004 0.000 0.843 286 P CB 0.154 31.856 31.700 0.003 0.000 0.787 287 E N 0.644 120.846 120.200 0.002 0.000 2.153 287 E HA -0.224 4.082 4.350 -0.074 0.000 0.194 287 E C 1.716 178.318 176.600 0.004 0.000 0.988 287 E CA 1.563 57.964 56.400 0.002 0.000 0.811 287 E CB -0.972 28.726 29.700 -0.003 0.000 0.746 287 E HN 0.285 nan 8.360 nan 0.000 0.466 288 E N 0.041 120.243 120.200 0.004 0.000 2.106 288 E HA -0.113 4.193 4.350 -0.074 0.000 0.192 288 E C 2.163 178.774 176.600 0.018 0.000 0.984 288 E CA 1.307 57.711 56.400 0.007 0.000 0.806 288 E CB 0.066 29.769 29.700 0.004 0.000 0.750 288 E HN 0.224 nan 8.360 nan 0.000 0.458 289 V N 1.148 121.072 119.914 0.016 0.000 2.379 289 V HA -0.204 3.872 4.120 -0.074 0.000 0.245 289 V C 2.327 178.434 176.094 0.022 0.000 1.044 289 V CA 1.969 64.280 62.300 0.020 0.000 1.036 289 V CB -0.634 31.198 31.823 0.015 0.000 0.664 289 V HN 0.288 nan 8.190 nan 0.000 0.453 290 T N -0.423 114.142 114.554 0.018 0.000 2.684 290 T HA -0.239 4.066 4.350 -0.074 0.000 0.267 290 T C 2.059 176.775 174.700 0.027 0.000 1.036 290 T CA 1.787 63.898 62.100 0.018 0.000 1.148 290 T CB -0.246 68.629 68.868 0.012 0.000 0.863 290 T HN 0.338 nan 8.240 nan 0.000 0.436 291 R N 0.388 120.905 120.500 0.029 0.000 2.082 291 R HA -0.137 4.159 4.340 -0.074 0.000 0.234 291 R C 2.607 178.951 176.300 0.072 0.000 1.136 291 R CA 1.992 58.119 56.100 0.045 0.000 0.935 291 R CB -0.651 29.672 30.300 0.039 0.000 0.842 291 R HN 0.338 nan 8.270 nan 0.000 0.430 292 T N 0.461 115.054 114.554 0.064 0.000 2.684 292 T HA -0.141 4.164 4.350 -0.074 0.000 0.267 292 T C 1.895 176.626 174.700 0.052 0.000 1.036 292 T CA 1.614 63.756 62.100 0.070 0.000 1.148 292 T CB -0.303 68.599 68.868 0.056 0.000 0.863 292 T HN 0.039 nan 8.240 nan 0.000 0.436 293 V N 2.408 122.344 119.914 0.037 0.000 2.295 293 V HA -0.207 3.868 4.120 -0.074 0.000 0.246 293 V C 2.479 178.589 176.094 0.027 0.000 1.049 293 V CA 1.711 64.026 62.300 0.024 0.000 1.024 293 V CB -0.745 31.090 31.823 0.020 0.000 0.648 293 V HN 0.416 nan 8.190 nan 0.000 0.447 294 N N 0.309 119.033 118.700 0.040 0.000 2.094 294 N HA -0.181 4.514 4.740 -0.074 0.000 0.191 294 N C 2.086 177.644 175.510 0.080 0.000 1.023 294 N CA 2.174 55.255 53.050 0.051 0.000 0.857 294 N CB -0.771 37.745 38.487 0.049 0.000 1.013 294 N HN 0.659 nan 8.380 nan 0.000 0.426 295 T N -1.061 113.564 114.554 0.117 0.000 2.904 295 T HA 0.101 4.406 4.350 -0.074 0.000 0.267 295 T C 1.891 176.581 174.700 -0.017 0.000 1.059 295 T CA 1.228 63.422 62.100 0.157 0.000 1.137 295 T CB -0.235 68.806 68.868 0.289 0.000 0.879 295 T HN 0.170 nan 8.240 nan 0.000 0.467 296 A N 0.927 123.723 122.820 -0.039 0.000 1.902 296 A HA 0.059 4.335 4.320 -0.074 0.000 0.217 296 A C 2.632 180.154 177.584 -0.102 0.000 1.181 296 A CA 1.799 53.764 52.037 -0.119 0.000 0.623 296 A CB -1.129 17.824 19.000 -0.078 0.000 0.818 296 A HN 0.448 nan 8.150 nan 0.000 0.443 297 V N -0.136 119.754 119.914 -0.040 0.000 2.407 297 V HA -0.257 3.819 4.120 -0.074 0.000 0.248 297 V C 3.041 179.118 176.094 -0.029 0.000 1.055 297 V CA 1.901 64.188 62.300 -0.022 0.000 1.049 297 V CB -1.172 30.652 31.823 0.002 0.000 0.662 297 V HN 0.627 nan 8.190 nan 0.000 0.455 298 A N -0.220 122.585 122.820 -0.025 0.000 1.902 298 A HA -0.154 4.121 4.320 -0.074 0.000 0.217 298 A C 2.186 179.697 177.584 -0.122 0.000 1.181 298 A CA 1.784 53.800 52.037 -0.034 0.000 0.623 298 A CB -0.480 18.540 19.000 0.033 0.000 0.818 298 A HN 0.525 nan 8.150 nan 0.000 0.443 299 L N -0.923 120.181 121.223 -0.198 0.000 2.093 299 L HA -0.124 4.172 4.340 -0.074 0.000 0.208 299 L C 2.756 179.506 176.870 -0.200 0.000 1.085 299 L CA 1.606 56.283 54.840 -0.272 0.000 0.755 299 L CB -0.938 40.826 42.059 -0.492 0.000 0.904 299 L HN 0.323 nan 8.230 nan 0.000 0.435 300 T N 0.479 114.952 114.554 -0.135 0.000 2.674 300 T HA -0.137 4.168 4.350 -0.074 0.000 0.265 300 T C 1.993 176.745 174.700 0.086 0.000 1.039 300 T CA 1.208 63.292 62.100 -0.027 0.000 1.150 300 T CB -0.314 68.581 68.868 0.044 0.000 0.864 300 T HN 0.176 nan 8.240 nan 0.000 0.427 301 L N 0.986 122.250 121.223 0.068 0.000 2.079 301 L HA -0.137 4.158 4.340 -0.074 0.000 0.210 301 L C 2.878 179.759 176.870 0.019 0.000 1.081 301 L CA 1.083 55.982 54.840 0.098 0.000 0.752 301 L CB -0.662 41.416 42.059 0.032 0.000 0.896 301 L HN 0.295 nan 8.230 nan 0.000 0.433 302 S N -0.623 115.031 115.700 -0.076 0.000 2.345 302 S HA -0.207 4.218 4.470 -0.074 0.000 0.220 302 S C 2.140 176.622 174.600 -0.196 0.000 1.031 302 S CA 1.453 59.569 58.200 -0.139 0.000 0.996 302 S CB -0.353 62.764 63.200 -0.139 0.000 0.882 302 S HN 0.535 nan 8.310 nan 0.000 0.445 303 C N 0.841 119.979 119.300 -0.269 0.000 2.397 303 C HA -0.066 4.349 4.460 -0.074 0.000 0.286 303 C C 1.507 176.175 174.990 -0.536 0.000 1.308 303 C CA 0.562 59.317 59.018 -0.437 0.000 1.805 303 C CB -1.920 25.377 27.740 -0.739 0.000 1.952 303 C HN 0.629 nan 8.230 nan 0.000 0.518 304 F N -0.183 119.717 119.950 -0.083 0.000 2.684 304 F HA 0.411 4.893 4.527 -0.075 0.000 0.298 304 F C 1.626 177.202 175.800 -0.373 0.000 1.120 304 F CA 0.567 58.536 58.000 -0.051 0.000 1.332 304 F CB -0.320 38.625 39.000 -0.093 0.000 0.986 304 F HN 0.245 nan 8.300 nan 0.000 0.524 305 G N -0.523 107.667 108.800 -1.018 0.000 2.253 305 G HA2 -0.239 3.677 3.960 -0.074 0.000 0.209 305 G HA3 -0.239 3.677 3.960 -0.074 0.000 0.209 305 G C 0.443 175.022 174.900 -0.534 0.000 0.997 305 G CA -0.208 44.052 45.100 -1.400 0.000 0.640 305 G HN 0.161 nan 8.290 nan 0.000 0.496 306 T N 3.031 117.421 114.554 -0.274 0.000 2.761 306 T HA 0.418 4.724 4.350 -0.074 0.000 0.287 306 T C 0.404 175.025 174.700 -0.131 0.000 0.931 306 T CA 0.620 62.636 62.100 -0.140 0.000 1.164 306 T CB 0.729 69.556 68.868 -0.068 0.000 0.876 306 T HN 0.372 nan 8.240 nan 0.000 0.534 307 K N 2.603 122.946 120.400 -0.094 0.000 2.118 307 K HA 0.372 4.647 4.320 -0.074 0.000 0.254 307 K C 1.243 177.833 176.600 -0.018 0.000 0.961 307 K CA -0.908 55.349 56.287 -0.050 0.000 0.876 307 K CB 1.497 33.981 32.500 -0.026 0.000 1.077 307 K HN 0.397 nan 8.250 nan 0.000 0.440 308 R N 1.210 121.711 120.500 0.002 0.000 2.148 308 R HA -0.128 4.167 4.340 -0.074 0.000 0.223 308 R C 1.594 177.908 176.300 0.022 0.000 1.088 308 R CA 1.388 57.500 56.100 0.020 0.000 0.985 308 R CB 0.117 30.439 30.300 0.038 0.000 0.880 308 R HN 0.714 nan 8.270 nan 0.000 0.451 309 E N -0.036 120.178 120.200 0.023 0.000 2.418 309 E HA 0.052 4.357 4.350 -0.074 0.000 0.197 309 E C 0.476 177.086 176.600 0.017 0.000 1.026 309 E CA 0.490 56.904 56.400 0.024 0.000 0.862 309 E CB 0.233 29.952 29.700 0.032 0.000 0.799 309 E HN 0.206 nan 8.360 nan 0.000 0.518 310 G N 0.058 108.863 108.800 0.008 0.000 2.570 310 G HA2 -0.104 3.812 3.960 -0.074 0.000 0.686 310 G HA3 -0.104 3.812 3.960 -0.074 0.000 0.686 310 G C -1.474 173.425 174.900 -0.002 0.000 1.257 310 G CA -0.504 44.598 45.100 0.003 0.000 0.846 310 G HN 0.244 nan 8.290 nan 0.000 0.627 311 N N 0.297 118.992 118.700 -0.008 0.000 2.229 311 N HA 0.762 5.457 4.740 -0.074 0.000 0.298 311 N C -0.525 174.994 175.510 0.014 0.000 1.114 311 N CA -0.887 52.145 53.050 -0.031 0.000 0.776 311 N CB 1.761 40.221 38.487 -0.045 0.000 1.501 311 N HN 0.882 nan 8.380 nan 0.000 0.474 312 H N -1.106 117.951 119.070 -0.021 0.000 2.894 312 H HA 0.434 4.945 4.556 -0.074 0.000 0.367 312 H C -1.274 174.118 175.328 0.107 0.000 1.144 312 H CA -0.860 55.185 56.048 -0.005 0.000 1.180 312 H CB 1.361 31.046 29.762 -0.128 0.000 1.758 312 H HN 0.325 nan 8.280 nan 0.000 0.541 313 K N 3.762 124.358 120.400 0.326 0.000 2.368 313 K HA 0.166 4.441 4.320 -0.074 0.000 0.282 313 K C -2.201 174.550 176.600 0.252 0.000 1.035 313 K CA -1.434 54.972 56.287 0.199 0.000 0.973 313 K CB 0.551 33.151 32.500 0.167 0.000 0.957 313 K HN 0.448 nan 8.250 nan 0.000 0.474 314 P HA -0.019 nan 4.420 nan 0.000 0.269 314 P C -0.816 176.543 177.300 0.099 0.000 1.209 314 P CA 0.298 63.470 63.100 0.119 0.000 0.776 314 P CB 0.678 32.400 31.700 0.037 0.000 0.876 315 E N -2.204 118.056 120.200 0.099 0.000 3.916 315 E HA -0.138 4.167 4.350 -0.074 0.000 0.331 315 E C -0.520 176.090 176.600 0.017 0.000 0.729 315 E CA 1.080 57.509 56.400 0.048 0.000 1.222 315 E CB -1.932 27.780 29.700 0.021 0.000 1.633 315 E HN 0.506 nan 8.360 nan 0.000 0.437 316 T N 1.276 115.846 114.554 0.026 0.000 2.738 316 T HA 0.263 4.568 4.350 -0.074 0.000 0.298 316 T C -0.500 174.132 174.700 -0.113 0.000 0.962 316 T CA -0.464 61.559 62.100 -0.129 0.000 0.972 316 T CB 1.028 69.707 68.868 -0.316 0.000 0.928 316 T HN 0.090 nan 8.240 nan 0.000 0.474 317 D N 2.055 122.391 120.400 -0.107 0.000 2.393 317 D HA 0.152 4.748 4.640 -0.074 0.000 0.232 317 D C 0.129 176.393 176.300 -0.061 0.000 1.192 317 D CA -0.354 53.629 54.000 -0.028 0.000 0.882 317 D CB 0.292 41.081 40.800 -0.019 0.000 1.038 317 D HN 0.490 nan 8.370 nan 0.000 0.499 318 Y N 2.581 122.857 120.300 -0.040 0.000 2.632 318 Y HA 0.150 4.655 4.550 -0.075 0.000 0.301 318 Y C 0.519 176.401 175.900 -0.029 0.000 1.172 318 Y CA 0.185 58.266 58.100 -0.032 0.000 1.328 318 Y CB -0.111 38.323 38.460 -0.044 0.000 1.016 318 Y HN 0.320 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.273 121.223 0.083 0.000 2.949 319 L HA 0.000 4.295 4.340 -0.074 0.000 0.249 319 L CA 0.000 54.867 54.840 0.044 0.000 0.813 319 L CB 0.000 42.078 42.059 0.031 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502