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 3lpz_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKIERIIARL QRRIAEGQPE EQYEAAQETR LVAARYSKQG NWAAAVDILA DATA SEQUENCE SVSQTLLRSG QGGSGGDLAV LLVDTFRQAG QRVDGASRGK LLGCLRLFQP DATA SEQUENCE GEPVRKRFVK EMIDWSKKFG DYPAGDPELH HVVGTLYVEE GEFEAAEKHL DATA SEQUENCE VLGTKESPEV LARMEYEWYK QDESHTAPLY CARAVLPYLL VANVRAANTA DATA SEQUENCE YRIFTSALVE DNKGLTVQNI GSXXAELRIF PSLPLLNFIS MLLLSVQKGS DATA SEQUENCE PDLFRQLKSK YEANLNELNG IWDTALELIA EMYFGIQRPR QSNPLLDMMG DATA SEQUENCE SLFGXGGGXX XXAALRRIDT P 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.504 175.510 -0.010 0.000 1.280 3 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 K N 1.578 121.976 120.400 -0.003 0.000 2.026 4 K HA -0.004 4.324 4.320 0.013 0.000 0.208 4 K C 1.931 178.533 176.600 0.004 0.000 1.048 4 K CA 1.143 57.437 56.287 0.012 0.000 0.929 4 K CB 0.085 32.607 32.500 0.037 0.000 0.713 4 K HN 0.098 nan 8.250 nan 0.000 0.439 5 I N 1.965 122.515 120.570 -0.033 0.000 2.179 5 I HA -0.246 3.932 4.170 0.013 0.000 0.242 5 I C 2.040 178.127 176.117 -0.050 0.000 1.088 5 I CA 1.569 62.822 61.300 -0.078 0.000 1.357 5 I CB -1.272 36.625 38.000 -0.171 0.000 1.051 5 I HN 0.302 nan 8.210 nan 0.000 0.409 6 E N 0.725 120.901 120.200 -0.041 0.000 2.110 6 E HA -0.201 4.157 4.350 0.013 0.000 0.193 6 E C 2.322 178.910 176.600 -0.020 0.000 0.988 6 E CA 0.958 57.339 56.400 -0.031 0.000 0.804 6 E CB -0.192 29.493 29.700 -0.026 0.000 0.745 6 E HN 0.521 nan 8.360 nan 0.000 0.458 7 R N 0.413 120.905 120.500 -0.013 0.000 2.092 7 R HA -0.054 4.294 4.340 0.013 0.000 0.231 7 R C 2.455 178.752 176.300 -0.004 0.000 1.119 7 R CA 0.851 56.946 56.100 -0.007 0.000 0.970 7 R CB -0.297 30.001 30.300 -0.002 0.000 0.864 7 R HN 0.182 nan 8.270 nan 0.000 0.440 8 I N 0.833 121.404 120.570 0.003 0.000 2.179 8 I HA -0.303 3.875 4.170 0.013 0.000 0.242 8 I C 2.297 178.411 176.117 -0.005 0.000 1.088 8 I CA 1.433 62.739 61.300 0.010 0.000 1.357 8 I CB -0.224 37.801 38.000 0.043 0.000 1.051 8 I HN 0.099 nan 8.210 nan 0.000 0.409 9 I N 0.617 121.178 120.570 -0.015 0.000 2.127 9 I HA -0.351 3.827 4.170 0.013 0.000 0.241 9 I C 2.777 178.880 176.117 -0.024 0.000 1.075 9 I CA 1.606 62.890 61.300 -0.025 0.000 1.334 9 I CB -0.541 37.438 38.000 -0.035 0.000 1.040 9 I HN 0.216 nan 8.210 nan 0.000 0.405 10 A N 0.538 123.346 122.820 -0.021 0.000 1.908 10 A HA -0.273 4.056 4.320 0.013 0.000 0.218 10 A C 2.315 179.889 177.584 -0.018 0.000 1.181 10 A CA 2.061 54.086 52.037 -0.019 0.000 0.627 10 A CB -0.583 18.407 19.000 -0.016 0.000 0.818 10 A HN 0.310 nan 8.150 nan 0.000 0.445 11 R N 0.005 120.496 120.500 -0.015 0.000 2.080 11 R HA -0.069 4.279 4.340 0.013 0.000 0.236 11 R C 1.955 178.244 176.300 -0.018 0.000 1.137 11 R CA 1.916 58.008 56.100 -0.014 0.000 0.943 11 R CB -0.851 29.443 30.300 -0.011 0.000 0.846 11 R HN 0.504 nan 8.270 nan 0.000 0.431 12 L N 0.190 121.401 121.223 -0.021 0.000 2.012 12 L HA -0.242 4.106 4.340 0.013 0.000 0.210 12 L C 2.692 179.544 176.870 -0.030 0.000 1.073 12 L CA 1.820 56.643 54.840 -0.028 0.000 0.748 12 L CB -0.566 41.474 42.059 -0.031 0.000 0.891 12 L HN 0.360 nan 8.230 nan 0.000 0.431 13 Q N -0.509 119.273 119.800 -0.031 0.000 2.096 13 Q HA -0.243 4.105 4.340 0.013 0.000 0.204 13 Q C 2.389 178.373 176.000 -0.027 0.000 0.982 13 Q CA 1.540 57.323 55.803 -0.032 0.000 0.850 13 Q CB -0.129 28.590 28.738 -0.032 0.000 0.901 13 Q HN 0.359 nan 8.270 nan 0.000 0.422 14 R N 0.465 120.952 120.500 -0.022 0.000 2.073 14 R HA -0.109 4.239 4.340 0.013 0.000 0.234 14 R C 2.295 178.585 176.300 -0.017 0.000 1.134 14 R CA 1.452 57.541 56.100 -0.018 0.000 0.952 14 R CB 0.014 30.305 30.300 -0.015 0.000 0.850 14 R HN 0.128 nan 8.270 nan 0.000 0.433 15 R N -0.090 120.399 120.500 -0.018 0.000 2.103 15 R HA -0.156 4.192 4.340 0.013 0.000 0.242 15 R C 2.248 178.538 176.300 -0.016 0.000 1.142 15 R CA 1.746 57.837 56.100 -0.016 0.000 0.960 15 R CB -0.383 29.906 30.300 -0.018 0.000 0.858 15 R HN 0.276 nan 8.270 nan 0.000 0.439 16 I N 0.161 120.718 120.570 -0.022 0.000 2.286 16 I HA -0.202 3.976 4.170 0.013 0.000 0.245 16 I C 2.558 178.662 176.117 -0.021 0.000 1.104 16 I CA 1.045 62.332 61.300 -0.023 0.000 1.397 16 I CB -0.308 37.672 38.000 -0.033 0.000 1.072 16 I HN 0.179 nan 8.210 nan 0.000 0.417 17 A N 0.511 123.318 122.820 -0.023 0.000 1.940 17 A HA -0.223 4.105 4.320 0.013 0.000 0.219 17 A C 2.149 179.723 177.584 -0.016 0.000 1.176 17 A CA 1.871 53.895 52.037 -0.021 0.000 0.631 17 A CB -0.490 18.498 19.000 -0.021 0.000 0.814 17 A HN 0.512 nan 8.150 nan 0.000 0.446 18 E N -0.588 119.604 120.200 -0.013 0.000 2.340 18 E HA 0.164 4.523 4.350 0.013 0.000 0.194 18 E C 1.121 177.717 176.600 -0.007 0.000 0.996 18 E CA 0.042 56.436 56.400 -0.010 0.000 0.869 18 E CB 0.009 29.704 29.700 -0.009 0.000 0.835 18 E HN 0.506 nan 8.360 nan 0.000 0.493 19 G N 1.007 109.803 108.800 -0.006 0.000 2.507 19 G HA2 0.118 4.086 3.960 0.013 0.000 0.271 19 G HA3 0.118 4.086 3.960 0.013 0.000 0.271 19 G C 0.036 174.937 174.900 0.001 0.000 1.189 19 G CA -0.524 44.576 45.100 -0.001 0.000 0.859 19 G HN -0.132 nan 8.290 nan 0.000 0.542 20 Q N 0.617 120.420 119.800 0.005 0.000 2.396 20 Q HA 0.121 4.469 4.340 0.013 0.000 0.221 20 Q C -1.381 174.628 176.000 0.014 0.000 1.025 20 Q CA -1.586 54.221 55.803 0.006 0.000 0.946 20 Q CB 0.889 29.630 28.738 0.004 0.000 1.224 20 Q HN 0.180 nan 8.270 nan 0.000 0.539 21 P HA -0.217 nan 4.420 nan 0.000 0.216 21 P C 1.065 178.396 177.300 0.051 0.000 1.154 21 P CA 1.601 64.714 63.100 0.022 0.000 0.865 21 P CB 0.218 31.919 31.700 0.003 0.000 0.789 22 E N -0.338 119.885 120.200 0.039 0.000 2.058 22 E HA -0.260 4.098 4.350 0.013 0.000 0.194 22 E C 2.019 178.682 176.600 0.105 0.000 0.997 22 E CA 1.113 57.554 56.400 0.069 0.000 0.801 22 E CB -0.278 29.444 29.700 0.037 0.000 0.746 22 E HN 0.088 nan 8.360 nan 0.000 0.450 23 E N 0.379 120.614 120.200 0.059 0.000 2.106 23 E HA -0.188 4.170 4.350 0.013 0.000 0.192 23 E C 2.096 178.719 176.600 0.039 0.000 0.984 23 E CA 1.052 57.477 56.400 0.042 0.000 0.806 23 E CB -0.021 29.690 29.700 0.019 0.000 0.750 23 E HN 0.429 nan 8.360 nan 0.000 0.458 24 Q N -0.842 118.987 119.800 0.048 0.000 2.079 24 Q HA -0.182 4.166 4.340 0.013 0.000 0.200 24 Q C 2.052 178.086 176.000 0.056 0.000 0.974 24 Q CA 1.443 57.267 55.803 0.035 0.000 0.840 24 Q CB -0.320 28.436 28.738 0.030 0.000 0.898 24 Q HN 0.320 nan 8.270 nan 0.000 0.430 25 Y N 1.855 122.142 120.300 -0.022 0.000 2.181 25 Y HA -0.237 4.321 4.550 0.013 0.000 0.288 25 Y C 2.045 177.934 175.900 -0.018 0.000 1.146 25 Y CA 1.494 59.582 58.100 -0.019 0.000 1.164 25 Y CB 0.103 38.554 38.460 -0.015 0.000 0.982 25 Y HN 0.029 nan 8.280 nan 0.000 0.515 26 E N 0.321 120.499 120.200 -0.037 0.000 2.077 26 E HA -0.210 4.148 4.350 0.013 0.000 0.193 26 E C 2.422 178.939 176.600 -0.139 0.000 0.989 26 E CA 1.147 57.475 56.400 -0.120 0.000 0.800 26 E CB -0.668 29.027 29.700 -0.009 0.000 0.746 26 E HN 0.589 nan 8.360 nan 0.000 0.452 27 A N 1.501 124.270 122.820 -0.085 0.000 1.933 27 A HA -0.082 4.246 4.320 0.013 0.000 0.218 27 A C 2.424 179.944 177.584 -0.107 0.000 1.175 27 A CA 1.973 53.964 52.037 -0.077 0.000 0.628 27 A CB -0.509 18.462 19.000 -0.048 0.000 0.814 27 A HN 0.268 nan 8.150 nan 0.000 0.444 28 A N -1.187 121.550 122.820 -0.138 0.000 1.902 28 A HA -0.162 4.166 4.320 0.013 0.000 0.217 28 A C 2.114 179.582 177.584 -0.193 0.000 1.181 28 A CA 1.615 53.563 52.037 -0.149 0.000 0.623 28 A CB -0.420 18.499 19.000 -0.136 0.000 0.818 28 A HN 0.478 nan 8.150 nan 0.000 0.443 29 Q N -0.497 119.122 119.800 -0.302 0.000 2.119 29 Q HA -0.180 4.168 4.340 0.013 0.000 0.201 29 Q C 1.928 177.834 176.000 -0.158 0.000 0.972 29 Q CA 1.709 57.348 55.803 -0.274 0.000 0.847 29 Q CB -0.394 28.112 28.738 -0.386 0.000 0.903 29 Q HN 0.904 nan 8.270 nan 0.000 0.433 30 E N -0.062 120.059 120.200 -0.132 0.000 2.150 30 E HA -0.119 4.239 4.350 0.013 0.000 0.193 30 E C 1.538 178.097 176.600 -0.068 0.000 0.985 30 E CA 1.290 57.639 56.400 -0.086 0.000 0.814 30 E CB 0.261 29.919 29.700 -0.069 0.000 0.752 30 E HN 0.260 nan 8.360 nan 0.000 0.466 31 T N 0.721 115.232 114.554 -0.073 0.000 2.720 31 T HA -0.155 4.203 4.350 0.013 0.000 0.268 31 T C 1.792 176.465 174.700 -0.046 0.000 1.037 31 T CA 1.381 63.449 62.100 -0.053 0.000 1.144 31 T CB -0.205 68.626 68.868 -0.062 0.000 0.864 31 T HN 0.209 nan 8.240 nan 0.000 0.444 32 R N 0.234 120.696 120.500 -0.063 0.000 2.083 32 R HA -0.038 4.310 4.340 0.013 0.000 0.237 32 R C 2.407 178.682 176.300 -0.041 0.000 1.137 32 R CA 1.114 57.184 56.100 -0.050 0.000 0.951 32 R CB -0.643 29.620 30.300 -0.060 0.000 0.851 32 R HN 0.226 nan 8.270 nan 0.000 0.434 33 L N 0.598 121.790 121.223 -0.052 0.000 2.017 33 L HA -0.150 4.198 4.340 0.013 0.000 0.208 33 L C 2.152 178.989 176.870 -0.055 0.000 1.073 33 L CA 1.535 56.343 54.840 -0.053 0.000 0.745 33 L CB -0.297 41.727 42.059 -0.059 0.000 0.894 33 L HN -0.070 nan 8.230 nan 0.000 0.432 34 V N -0.142 119.748 119.914 -0.039 0.000 2.295 34 V HA -0.302 3.827 4.120 0.013 0.000 0.246 34 V C 2.758 178.876 176.094 0.041 0.000 1.049 34 V CA 1.666 63.953 62.300 -0.021 0.000 1.024 34 V CB -1.366 30.476 31.823 0.031 0.000 0.648 34 V HN 0.592 nan 8.190 nan 0.000 0.447 35 A N 0.046 122.901 122.820 0.058 0.000 1.908 35 A HA -0.154 4.174 4.320 0.013 0.000 0.218 35 A C 2.434 180.040 177.584 0.037 0.000 1.181 35 A CA 2.243 54.329 52.037 0.082 0.000 0.627 35 A CB -0.859 18.156 19.000 0.025 0.000 0.818 35 A HN 0.588 nan 8.150 nan 0.000 0.445 36 A N -0.304 122.511 122.820 -0.009 0.000 1.902 36 A HA -0.177 4.151 4.320 0.013 0.000 0.217 36 A C 2.225 179.760 177.584 -0.083 0.000 1.181 36 A CA 1.650 53.669 52.037 -0.031 0.000 0.623 36 A CB -0.464 18.520 19.000 -0.027 0.000 0.818 36 A HN 0.562 nan 8.150 nan 0.000 0.443 37 R N -1.851 118.574 120.500 -0.125 0.000 2.083 37 R HA -0.167 4.181 4.340 0.013 0.000 0.237 37 R C 2.033 178.169 176.300 -0.274 0.000 1.137 37 R CA 1.921 57.889 56.100 -0.220 0.000 0.951 37 R CB -0.551 29.567 30.300 -0.303 0.000 0.851 37 R HN 0.642 nan 8.270 nan 0.000 0.434 38 Y N 0.497 120.710 120.300 -0.145 0.000 2.181 38 Y HA -0.190 4.368 4.550 0.013 0.000 0.288 38 Y C 2.709 178.401 175.900 -0.346 0.000 1.146 38 Y CA 1.390 59.373 58.100 -0.195 0.000 1.164 38 Y CB -0.436 37.935 38.460 -0.148 0.000 0.982 38 Y HN 0.008 nan 8.280 nan 0.000 0.515 39 S N -0.141 115.433 115.700 -0.209 0.000 2.359 39 S HA -0.216 4.262 4.470 0.013 0.000 0.224 39 S C 1.983 176.219 174.600 -0.607 0.000 1.035 39 S CA 1.457 59.315 58.200 -0.570 0.000 1.018 39 S CB -0.264 62.824 63.200 -0.187 0.000 0.876 39 S HN 0.400 nan 8.310 nan 0.000 0.448 40 K N 1.032 121.262 120.400 -0.283 0.000 2.103 40 K HA -0.165 4.163 4.320 0.013 0.000 0.207 40 K C 2.111 178.589 176.600 -0.202 0.000 1.048 40 K CA 1.431 57.608 56.287 -0.183 0.000 0.930 40 K CB -0.188 32.241 32.500 -0.118 0.000 0.716 40 K HN 0.616 nan 8.250 nan 0.000 0.444 41 Q N -0.487 119.173 119.800 -0.234 0.000 2.365 41 Q HA 0.106 4.454 4.340 0.013 0.000 0.203 41 Q C 0.680 176.536 176.000 -0.240 0.000 0.929 41 Q CA 0.599 56.292 55.803 -0.184 0.000 0.948 41 Q CB 0.509 29.167 28.738 -0.133 0.000 1.043 41 Q HN 0.292 nan 8.270 nan 0.000 0.505 42 G N 2.123 110.630 108.800 -0.488 0.000 2.148 42 G HA2 -0.292 3.676 3.960 0.013 0.000 0.254 42 G HA3 -0.292 3.676 3.960 0.013 0.000 0.254 42 G C -0.068 174.453 174.900 -0.632 0.000 0.981 42 G CA 0.221 44.935 45.100 -0.643 0.000 0.670 42 G HN 0.430 nan 8.290 nan 0.000 0.528 43 N N 0.445 118.863 118.700 -0.471 0.000 3.188 43 N HA 0.280 5.028 4.740 0.013 0.000 0.279 43 N C 1.234 176.610 175.510 -0.224 0.000 1.213 43 N CA -0.705 52.218 53.050 -0.212 0.000 1.138 43 N CB -0.407 38.078 38.487 -0.003 0.000 1.417 43 N HN 0.511 nan 8.380 nan 0.000 0.526 44 W N 1.613 122.939 121.300 0.044 0.000 2.402 44 W HA -0.040 4.628 4.660 0.013 0.000 0.286 44 W C 2.166 178.688 176.519 0.006 0.000 1.221 44 W CA 0.719 58.083 57.345 0.031 0.000 1.257 44 W CB -0.152 29.340 29.460 0.054 0.000 1.120 44 W HN 0.482 nan 8.180 nan 0.000 0.551 45 A N 0.726 123.662 122.820 0.193 0.000 1.933 45 A HA -0.068 4.260 4.320 0.013 0.000 0.218 45 A C 2.091 179.664 177.584 -0.018 0.000 1.175 45 A CA 2.247 54.343 52.037 0.099 0.000 0.628 45 A CB -1.177 17.864 19.000 0.068 0.000 0.814 45 A HN 0.201 nan 8.150 nan 0.000 0.444 46 A N -0.080 122.660 122.820 -0.132 0.000 1.873 46 A HA 0.191 4.519 4.320 0.013 0.000 0.215 46 A C 2.537 179.987 177.584 -0.223 0.000 1.186 46 A CA 2.055 53.892 52.037 -0.334 0.000 0.616 46 A CB -1.127 17.378 19.000 -0.825 0.000 0.823 46 A HN 1.062 nan 8.150 nan 0.000 0.442 47 A N -0.561 122.204 122.820 -0.091 0.000 1.908 47 A HA -0.055 4.273 4.320 0.013 0.000 0.218 47 A C 2.257 179.819 177.584 -0.037 0.000 1.181 47 A CA 1.949 53.985 52.037 -0.002 0.000 0.627 47 A CB -1.037 18.008 19.000 0.075 0.000 0.818 47 A HN 0.402 nan 8.150 nan 0.000 0.445 48 V N 0.510 120.409 119.914 -0.026 0.000 2.295 48 V HA -0.251 3.877 4.120 0.013 0.000 0.246 48 V C 2.432 178.478 176.094 -0.080 0.000 1.049 48 V CA 2.502 64.744 62.300 -0.096 0.000 1.024 48 V CB -0.752 31.071 31.823 0.000 0.000 0.648 48 V HN 0.702 nan 8.190 nan 0.000 0.447 49 D N 0.015 120.383 120.400 -0.053 0.000 2.097 49 D HA -0.158 4.491 4.640 0.013 0.000 0.195 49 D C 1.972 178.230 176.300 -0.069 0.000 0.989 49 D CA 1.574 55.542 54.000 -0.054 0.000 0.827 49 D CB -0.192 40.569 40.800 -0.066 0.000 0.966 49 D HN 0.438 nan 8.370 nan 0.000 0.456 50 I N 0.009 120.529 120.570 -0.083 0.000 2.127 50 I HA -0.270 3.908 4.170 0.013 0.000 0.241 50 I C 2.550 178.626 176.117 -0.069 0.000 1.075 50 I CA 0.775 62.035 61.300 -0.067 0.000 1.334 50 I CB -0.261 37.712 38.000 -0.045 0.000 1.040 50 I HN 0.080 nan 8.210 nan 0.000 0.405 51 L N 0.380 121.554 121.223 -0.082 0.000 2.017 51 L HA -0.219 4.129 4.340 0.013 0.000 0.208 51 L C 2.839 179.642 176.870 -0.112 0.000 1.073 51 L CA 1.455 56.235 54.840 -0.101 0.000 0.745 51 L CB -0.776 41.206 42.059 -0.128 0.000 0.894 51 L HN 0.265 nan 8.230 nan 0.000 0.432 52 A N -0.613 122.139 122.820 -0.112 0.000 1.902 52 A HA -0.181 4.147 4.320 0.013 0.000 0.217 52 A C 2.501 180.037 177.584 -0.079 0.000 1.181 52 A CA 2.092 54.074 52.037 -0.092 0.000 0.623 52 A CB -0.602 18.366 19.000 -0.053 0.000 0.818 52 A HN 0.390 nan 8.150 nan 0.000 0.443 53 S N -0.438 115.221 115.700 -0.067 0.000 2.355 53 S HA -0.104 4.374 4.470 0.013 0.000 0.222 53 S C 1.860 176.417 174.600 -0.072 0.000 1.031 53 S CA 1.451 59.615 58.200 -0.060 0.000 0.993 53 S CB -0.425 62.745 63.200 -0.050 0.000 0.859 53 S HN 0.326 nan 8.310 nan 0.000 0.453 54 V N 1.398 121.266 119.914 -0.076 0.000 2.453 54 V HA -0.093 4.035 4.120 0.013 0.000 0.247 54 V C 2.578 178.610 176.094 -0.103 0.000 1.048 54 V CA 1.658 63.910 62.300 -0.079 0.000 1.049 54 V CB -0.804 30.977 31.823 -0.070 0.000 0.672 54 V HN 0.557 nan 8.190 nan 0.000 0.457 55 S N -0.182 115.445 115.700 -0.123 0.000 2.359 55 S HA -0.323 4.155 4.470 0.013 0.000 0.224 55 S C 2.061 176.539 174.600 -0.203 0.000 1.035 55 S CA 2.253 60.351 58.200 -0.170 0.000 1.018 55 S CB -0.245 62.841 63.200 -0.190 0.000 0.876 55 S HN 0.710 nan 8.310 nan 0.000 0.448 56 Q N -0.291 119.409 119.800 -0.168 0.000 2.084 56 Q HA -0.083 4.265 4.340 0.013 0.000 0.202 56 Q C 2.380 178.299 176.000 -0.135 0.000 0.978 56 Q CA 1.910 57.617 55.803 -0.160 0.000 0.844 56 Q CB -0.551 28.121 28.738 -0.110 0.000 0.898 56 Q HN 0.561 nan 8.270 nan 0.000 0.426 57 T N 1.524 116.014 114.554 -0.106 0.000 2.746 57 T HA -0.130 4.228 4.350 0.013 0.000 0.267 57 T C 1.879 176.522 174.700 -0.095 0.000 1.039 57 T CA 0.962 63.010 62.100 -0.086 0.000 1.142 57 T CB -0.212 68.616 68.868 -0.067 0.000 0.866 57 T HN 0.153 nan 8.240 nan 0.000 0.444 58 L N 0.275 121.431 121.223 -0.112 0.000 2.017 58 L HA -0.039 4.309 4.340 0.013 0.000 0.208 58 L C 2.467 179.254 176.870 -0.139 0.000 1.073 58 L CA 1.120 55.894 54.840 -0.110 0.000 0.745 58 L CB -0.557 41.434 42.059 -0.112 0.000 0.894 58 L HN 0.243 nan 8.230 nan 0.000 0.432 59 L N -0.813 120.285 121.223 -0.208 0.000 2.046 59 L HA -0.223 4.125 4.340 0.013 0.000 0.208 59 L C 2.758 179.530 176.870 -0.163 0.000 1.077 59 L CA 1.296 55.980 54.840 -0.259 0.000 0.747 59 L CB -0.507 41.297 42.059 -0.424 0.000 0.896 59 L HN 0.188 nan 8.230 nan 0.000 0.432 60 R N -0.597 119.826 120.500 -0.128 0.000 2.148 60 R HA -0.055 4.293 4.340 0.013 0.000 0.227 60 R C 1.758 178.020 176.300 -0.064 0.000 1.103 60 R CA 1.145 57.195 56.100 -0.083 0.000 0.983 60 R CB -0.144 30.115 30.300 -0.068 0.000 0.874 60 R HN 0.227 nan 8.270 nan 0.000 0.451 61 S N -0.329 115.331 115.700 -0.066 0.000 2.679 61 S HA 0.148 4.627 4.470 0.013 0.000 0.233 61 S C 0.898 175.472 174.600 -0.043 0.000 0.951 61 S CA 0.451 58.622 58.200 -0.047 0.000 0.973 61 S CB 0.985 64.160 63.200 -0.042 0.000 0.778 61 S HN 0.627 nan 8.310 nan 0.000 0.477 62 G N 1.808 110.577 108.800 -0.051 0.000 2.168 62 G HA2 -0.237 3.731 3.960 0.013 0.000 0.257 62 G HA3 -0.237 3.731 3.960 0.013 0.000 0.257 62 G C -0.010 174.867 174.900 -0.038 0.000 0.997 62 G CA -0.179 44.897 45.100 -0.040 0.000 0.708 62 G HN 0.462 nan 8.290 nan 0.000 0.520 63 Q N 0.423 120.191 119.800 -0.052 0.000 2.963 63 Q HA 0.473 4.821 4.340 0.013 0.000 0.262 63 Q C 1.633 177.595 176.000 -0.063 0.000 1.318 63 Q CA 0.276 56.056 55.803 -0.038 0.000 1.089 63 Q CB 0.407 29.130 28.738 -0.025 0.000 1.424 63 Q HN 0.433 nan 8.270 nan 0.000 0.560 64 G N 0.878 109.649 108.800 -0.047 0.000 2.408 64 G HA2 -0.196 3.772 3.960 0.013 0.000 0.217 64 G HA3 -0.196 3.772 3.960 0.013 0.000 0.217 64 G C 1.228 176.128 174.900 0.000 0.000 1.150 64 G CA 0.733 45.801 45.100 -0.053 0.000 0.776 64 G HN 0.594 nan 8.290 nan 0.000 0.542 65 G N 0.736 109.555 108.800 0.032 0.000 2.453 65 G HA2 -0.158 3.810 3.960 0.013 0.000 0.215 65 G HA3 -0.158 3.810 3.960 0.013 0.000 0.215 65 G C 2.131 177.062 174.900 0.053 0.000 1.201 65 G CA 1.438 46.574 45.100 0.060 0.000 0.784 65 G HN 0.398 nan 8.290 nan 0.000 0.545 66 S N 0.653 116.381 115.700 0.045 0.000 2.356 66 S HA -0.051 4.427 4.470 0.013 0.000 0.223 66 S C 2.525 177.105 174.600 -0.033 0.000 1.032 66 S CA 1.316 59.540 58.200 0.039 0.000 1.005 66 S CB -0.707 62.533 63.200 0.066 0.000 0.867 66 S HN 0.545 nan 8.310 nan 0.000 0.449 67 G N 1.085 109.829 108.800 -0.093 0.000 2.440 67 G HA2 -0.108 3.860 3.960 0.013 0.000 0.218 67 G HA3 -0.108 3.860 3.960 0.013 0.000 0.218 67 G C 1.416 176.170 174.900 -0.243 0.000 1.154 67 G CA 1.052 46.034 45.100 -0.196 0.000 0.767 67 G HN 0.566 nan 8.290 nan 0.000 0.552 68 G N 0.520 109.219 108.800 -0.168 0.000 2.408 68 G HA2 -0.117 3.851 3.960 0.013 0.000 0.217 68 G HA3 -0.117 3.851 3.960 0.013 0.000 0.217 68 G C 1.460 176.426 174.900 0.110 0.000 1.150 68 G CA 1.182 46.315 45.100 0.055 0.000 0.776 68 G HN 0.308 nan 8.290 nan 0.000 0.542 69 D N 0.273 120.715 120.400 0.069 0.000 2.117 69 D HA -0.074 4.574 4.640 0.013 0.000 0.197 69 D C 2.441 178.759 176.300 0.030 0.000 0.987 69 D CA 0.446 54.487 54.000 0.068 0.000 0.829 69 D CB -0.200 40.635 40.800 0.059 0.000 0.961 69 D HN 0.125 nan 8.370 nan 0.000 0.460 70 L N 0.734 121.944 121.223 -0.022 0.000 2.093 70 L HA -0.042 4.306 4.340 0.013 0.000 0.208 70 L C 2.313 179.150 176.870 -0.055 0.000 1.085 70 L CA 1.104 55.913 54.840 -0.052 0.000 0.755 70 L CB -0.989 41.018 42.059 -0.087 0.000 0.904 70 L HN -0.054 nan 8.230 nan 0.000 0.435 71 A N -1.255 121.521 122.820 -0.072 0.000 1.930 71 A HA -0.134 4.194 4.320 0.013 0.000 0.217 71 A C 2.360 180.071 177.584 0.210 0.000 1.175 71 A CA 1.743 53.739 52.037 -0.068 0.000 0.627 71 A CB -0.817 17.923 19.000 -0.433 0.000 0.815 71 A HN 0.208 nan 8.150 nan 0.000 0.443 72 V N 0.125 120.188 119.914 0.249 0.000 2.343 72 V HA -0.242 3.886 4.120 0.013 0.000 0.247 72 V C 2.519 178.664 176.094 0.086 0.000 1.051 72 V CA 1.842 64.290 62.300 0.247 0.000 1.036 72 V CB -0.726 31.217 31.823 0.200 0.000 0.654 72 V HN 0.568 nan 8.190 nan 0.000 0.451 73 L N -0.727 120.516 121.223 0.032 0.000 2.131 73 L HA -0.171 4.177 4.340 0.013 0.000 0.210 73 L C 2.431 179.240 176.870 -0.101 0.000 1.092 73 L CA 1.073 55.900 54.840 -0.022 0.000 0.759 73 L CB -0.516 41.529 42.059 -0.023 0.000 0.903 73 L HN 0.363 nan 8.230 nan 0.000 0.435 74 L N -0.471 120.667 121.223 -0.141 0.000 2.017 74 L HA -0.161 4.187 4.340 0.013 0.000 0.208 74 L C 2.366 178.919 176.870 -0.527 0.000 1.073 74 L CA 1.714 56.348 54.840 -0.344 0.000 0.745 74 L CB -0.431 41.449 42.059 -0.298 0.000 0.894 74 L HN -0.081 nan 8.230 nan 0.000 0.432 75 V N -0.180 119.565 119.914 -0.281 0.000 2.343 75 V HA -0.297 3.831 4.120 0.013 0.000 0.247 75 V C 2.288 178.218 176.094 -0.273 0.000 1.051 75 V CA 2.070 64.183 62.300 -0.311 0.000 1.036 75 V CB -0.823 30.912 31.823 -0.147 0.000 0.654 75 V HN 0.518 nan 8.190 nan 0.000 0.451 76 D N -0.552 119.759 120.400 -0.148 0.000 2.264 76 D HA -0.125 4.524 4.640 0.013 0.000 0.208 76 D C 2.128 178.351 176.300 -0.129 0.000 0.966 76 D CA 1.297 55.240 54.000 -0.095 0.000 0.864 76 D CB 0.031 40.820 40.800 -0.019 0.000 0.933 76 D HN 0.396 nan 8.370 nan 0.000 0.499 77 T N -0.431 114.016 114.554 -0.179 0.000 2.777 77 T HA -0.107 4.251 4.350 0.013 0.000 0.266 77 T C 1.402 175.965 174.700 -0.228 0.000 1.040 77 T CA 0.622 62.641 62.100 -0.134 0.000 1.141 77 T CB -0.314 68.478 68.868 -0.127 0.000 0.868 77 T HN 0.119 nan 8.240 nan 0.000 0.444 78 F N 1.936 121.661 119.950 -0.374 0.000 2.134 78 F HA 0.002 4.537 4.527 0.012 0.000 0.299 78 F C 2.477 177.935 175.800 -0.571 0.000 1.097 78 F CA 0.627 58.316 58.000 -0.518 0.000 1.264 78 F CB -0.728 37.708 39.000 -0.941 0.000 1.001 78 F HN 0.048 nan 8.300 nan 0.000 0.479 79 R N -0.012 120.262 120.500 -0.376 0.000 2.080 79 R HA -0.215 4.133 4.340 0.013 0.000 0.236 79 R C 2.142 178.227 176.300 -0.358 0.000 1.137 79 R CA 1.822 57.626 56.100 -0.495 0.000 0.943 79 R CB -0.730 29.474 30.300 -0.160 0.000 0.846 79 R HN 0.412 nan 8.270 nan 0.000 0.431 80 Q N -0.252 119.361 119.800 -0.311 0.000 2.170 80 Q HA -0.081 4.267 4.340 0.013 0.000 0.203 80 Q C 1.992 177.470 176.000 -0.869 0.000 0.976 80 Q CA 1.381 56.959 55.803 -0.374 0.000 0.858 80 Q CB -0.033 28.576 28.738 -0.215 0.000 0.907 80 Q HN 0.364 nan 8.270 nan 0.000 0.433 81 A N 0.202 122.303 122.820 -1.198 0.000 2.168 81 A HA 0.150 4.478 4.320 0.013 0.000 0.215 81 A C 1.558 178.784 177.584 -0.596 0.000 1.152 81 A CA 0.860 52.004 52.037 -1.488 0.000 0.716 81 A CB -0.528 17.858 19.000 -1.023 0.000 0.794 81 A HN 0.475 nan 8.150 nan 0.000 0.465 82 G N -0.744 107.858 108.800 -0.329 0.000 2.225 82 G HA2 -0.304 3.664 3.960 0.013 0.000 0.267 82 G HA3 -0.304 3.664 3.960 0.013 0.000 0.267 82 G C 0.150 175.073 174.900 0.040 0.000 1.024 82 G CA 0.590 45.696 45.100 0.009 0.000 0.784 82 G HN 0.844 nan 8.290 nan 0.000 0.507 83 Q N 0.860 120.620 119.800 -0.067 0.000 2.262 83 Q HA 0.357 4.705 4.340 0.013 0.000 0.272 83 Q C 1.100 177.212 176.000 0.187 0.000 1.076 83 Q CA -0.028 55.796 55.803 0.035 0.000 0.905 83 Q CB 0.347 29.073 28.738 -0.020 0.000 1.182 83 Q HN 0.509 nan 8.270 nan 0.000 0.390 84 R N 2.512 123.097 120.500 0.142 0.000 2.641 84 R HA 0.206 4.554 4.340 0.013 0.000 0.269 84 R C -0.329 175.983 176.300 0.020 0.000 1.074 84 R CA -0.601 55.553 56.100 0.089 0.000 1.133 84 R CB 0.323 30.645 30.300 0.037 0.000 1.029 84 R HN 0.452 nan 8.270 nan 0.000 0.488 85 V N 3.680 123.473 119.914 -0.203 0.000 2.509 85 V HA -0.099 4.029 4.120 0.013 0.000 0.297 85 V C 0.500 176.573 176.094 -0.034 0.000 1.014 85 V CA 0.766 62.944 62.300 -0.203 0.000 1.127 85 V CB -0.201 31.403 31.823 -0.365 0.000 0.925 85 V HN 0.894 nan 8.190 nan 0.000 0.480 86 D N 3.227 123.642 120.400 0.025 0.000 2.759 86 D HA 0.367 5.015 4.640 0.013 0.000 0.321 86 D C 0.937 177.257 176.300 0.033 0.000 1.267 86 D CA 0.004 54.015 54.000 0.018 0.000 0.933 86 D CB 1.126 41.931 40.800 0.009 0.000 1.431 86 D HN 0.357 nan 8.370 nan 0.000 0.504 87 G N -0.219 108.598 108.800 0.028 0.000 2.421 87 G HA2 -0.062 3.906 3.960 0.013 0.000 0.216 87 G HA3 -0.062 3.906 3.960 0.013 0.000 0.216 87 G C 1.359 176.285 174.900 0.042 0.000 1.171 87 G CA 1.809 46.931 45.100 0.035 0.000 0.775 87 G HN 0.721 nan 8.290 nan 0.000 0.543 88 A N 1.115 123.956 122.820 0.035 0.000 1.898 88 A HA 0.015 4.344 4.320 0.013 0.000 0.216 88 A C 2.754 180.371 177.584 0.054 0.000 1.181 88 A CA 2.502 54.566 52.037 0.046 0.000 0.620 88 A CB -0.669 18.358 19.000 0.045 0.000 0.819 88 A HN 0.684 nan 8.150 nan 0.000 0.442 89 S N -0.206 115.483 115.700 -0.017 0.000 2.368 89 S HA -0.175 4.303 4.470 0.013 0.000 0.224 89 S C 2.072 176.683 174.600 0.019 0.000 1.029 89 S CA 1.126 59.225 58.200 -0.169 0.000 0.988 89 S CB -0.507 62.271 63.200 -0.702 0.000 0.838 89 S HN 0.603 nan 8.310 nan 0.000 0.462 90 R N 1.565 122.125 120.500 0.100 0.000 2.081 90 R HA -0.048 4.300 4.340 0.013 0.000 0.235 90 R C 2.499 178.878 176.300 0.133 0.000 1.131 90 R CA 1.528 57.723 56.100 0.157 0.000 0.960 90 R CB -1.125 29.251 30.300 0.128 0.000 0.856 90 R HN 0.546 nan 8.270 nan 0.000 0.436 91 G N 0.957 109.818 108.800 0.103 0.000 2.422 91 G HA2 -0.254 3.714 3.960 0.013 0.000 0.218 91 G HA3 -0.254 3.714 3.960 0.013 0.000 0.218 91 G C 1.265 176.232 174.900 0.111 0.000 1.146 91 G CA 0.733 45.889 45.100 0.093 0.000 0.769 91 G HN 0.326 nan 8.290 nan 0.000 0.547 92 K N -0.176 120.307 120.400 0.139 0.000 2.057 92 K HA 0.086 4.414 4.320 0.013 0.000 0.207 92 K C 2.490 179.196 176.600 0.177 0.000 1.049 92 K CA 0.712 57.088 56.287 0.148 0.000 0.931 92 K CB -0.255 32.364 32.500 0.199 0.000 0.714 92 K HN 0.272 nan 8.250 nan 0.000 0.440 93 L N 0.786 122.155 121.223 0.244 0.000 2.056 93 L HA -0.158 4.190 4.340 0.013 0.000 0.207 93 L C 2.269 179.338 176.870 0.331 0.000 1.078 93 L CA 0.953 56.003 54.840 0.350 0.000 0.749 93 L CB -0.388 41.848 42.059 0.296 0.000 0.901 93 L HN 0.158 nan 8.230 nan 0.000 0.433 94 L N -0.498 120.851 121.223 0.211 0.000 2.093 94 L HA -0.103 4.245 4.340 0.013 0.000 0.208 94 L C 2.673 179.620 176.870 0.130 0.000 1.085 94 L CA 1.188 56.126 54.840 0.163 0.000 0.755 94 L CB -1.086 41.040 42.059 0.112 0.000 0.904 94 L HN 0.307 nan 8.230 nan 0.000 0.435 95 G N -0.700 108.161 108.800 0.102 0.000 2.418 95 G HA2 -0.237 3.731 3.960 0.013 0.000 0.217 95 G HA3 -0.237 3.731 3.960 0.013 0.000 0.217 95 G C 1.602 176.513 174.900 0.019 0.000 1.158 95 G CA 0.977 46.108 45.100 0.051 0.000 0.771 95 G HN 0.396 nan 8.290 nan 0.000 0.545 96 C N -0.266 119.047 119.300 0.021 0.000 2.453 96 C HA 0.055 4.523 4.460 0.013 0.000 0.277 96 C C 2.685 177.676 174.990 0.001 0.000 1.262 96 C CA 0.593 59.540 59.018 -0.117 0.000 1.718 96 C CB -1.030 26.553 27.740 -0.260 0.000 2.031 96 C HN 0.441 nan 8.230 nan 0.000 0.480 97 L N 1.523 122.881 121.223 0.224 0.000 2.021 97 L HA -0.182 4.166 4.340 0.013 0.000 0.215 97 L C 2.579 179.619 176.870 0.283 0.000 1.074 97 L CA 1.924 56.995 54.840 0.385 0.000 0.760 97 L CB -0.629 41.637 42.059 0.345 0.000 0.889 97 L HN 0.272 nan 8.230 nan 0.000 0.433 98 R N -1.067 119.523 120.500 0.151 0.000 2.280 98 R HA 0.008 4.356 4.340 0.013 0.000 0.207 98 R C 1.896 178.238 176.300 0.071 0.000 1.043 98 R CA 0.808 56.965 56.100 0.096 0.000 1.006 98 R CB -0.218 30.117 30.300 0.060 0.000 0.885 98 R HN 0.410 nan 8.270 nan 0.000 0.467 99 L N -0.384 120.857 121.223 0.031 0.000 2.567 99 L HA 0.157 4.505 4.340 0.013 0.000 0.225 99 L C 0.143 176.965 176.870 -0.080 0.000 1.119 99 L CA -0.256 54.549 54.840 -0.057 0.000 0.871 99 L CB 0.086 42.059 42.059 -0.143 0.000 1.036 99 L HN -0.036 nan 8.230 nan 0.000 0.459 100 F N 0.735 120.648 119.950 -0.062 0.000 2.471 100 F HA 0.080 4.618 4.527 0.017 0.000 0.353 100 F C 1.141 176.934 175.800 -0.012 0.000 1.113 100 F CA -0.242 57.730 58.000 -0.046 0.000 1.262 100 F CB 0.356 39.335 39.000 -0.034 0.000 1.146 100 F HN -0.027 nan 8.300 nan 0.000 0.578 101 Q N 4.378 124.295 119.800 0.195 0.000 2.364 101 Q HA 0.056 4.404 4.340 0.013 0.000 0.267 101 Q C -1.448 174.641 176.000 0.148 0.000 0.999 101 Q CA -1.337 54.544 55.803 0.131 0.000 0.886 101 Q CB 0.632 29.423 28.738 0.088 0.000 1.243 101 Q HN 0.337 nan 8.270 nan 0.000 0.415 102 P HA -0.160 nan 4.420 nan 0.000 0.217 102 P C 0.890 178.235 177.300 0.075 0.000 1.151 102 P CA 1.663 64.818 63.100 0.093 0.000 0.849 102 P CB 0.213 31.955 31.700 0.071 0.000 0.787 103 G N -1.168 107.670 108.800 0.064 0.000 2.985 103 G HA2 -0.062 3.906 3.960 0.013 0.000 0.209 103 G HA3 -0.062 3.906 3.960 0.013 0.000 0.209 103 G C 0.322 175.259 174.900 0.062 0.000 1.165 103 G CA -0.082 45.047 45.100 0.048 0.000 0.776 103 G HN 0.196 nan 8.290 nan 0.000 0.541 104 E N 1.521 121.781 120.200 0.099 0.000 2.406 104 E HA 0.157 4.515 4.350 0.013 0.000 0.258 104 E C -1.290 175.366 176.600 0.092 0.000 1.043 104 E CA -2.049 54.428 56.400 0.129 0.000 0.929 104 E CB 1.200 31.057 29.700 0.262 0.000 0.969 104 E HN 0.028 nan 8.360 nan 0.000 0.462 105 P HA -0.158 nan 4.420 nan 0.000 0.216 105 P C 0.964 178.298 177.300 0.058 0.000 1.150 105 P CA 0.709 63.841 63.100 0.054 0.000 0.837 105 P CB 0.234 31.964 31.700 0.051 0.000 0.786 106 V N -0.257 119.718 119.914 0.102 0.000 2.759 106 V HA -0.178 3.950 4.120 0.013 0.000 0.256 106 V C 2.550 178.647 176.094 0.006 0.000 1.080 106 V CA 1.342 63.716 62.300 0.123 0.000 1.101 106 V CB -1.067 30.885 31.823 0.215 0.000 0.698 106 V HN 0.100 nan 8.190 nan 0.000 0.477 107 R N 0.489 120.874 120.500 -0.192 0.000 2.120 107 R HA -0.192 4.157 4.340 0.013 0.000 0.234 107 R C 2.333 178.506 176.300 -0.212 0.000 1.123 107 R CA 1.545 57.257 56.100 -0.647 0.000 0.975 107 R CB -0.091 29.821 30.300 -0.647 0.000 0.866 107 R HN 0.505 nan 8.270 nan 0.000 0.446 108 K N -0.156 120.209 120.400 -0.059 0.000 2.026 108 K HA -0.206 4.122 4.320 0.013 0.000 0.208 108 K C 2.246 178.866 176.600 0.033 0.000 1.048 108 K CA 1.681 57.980 56.287 0.019 0.000 0.929 108 K CB -0.254 32.265 32.500 0.032 0.000 0.713 108 K HN 0.141 nan 8.250 nan 0.000 0.439 109 R N 0.496 121.023 120.500 0.044 0.000 2.073 109 R HA -0.175 4.173 4.340 0.013 0.000 0.234 109 R C 2.247 178.594 176.300 0.079 0.000 1.134 109 R CA 1.524 57.665 56.100 0.068 0.000 0.952 109 R CB -0.373 29.981 30.300 0.089 0.000 0.850 109 R HN 0.160 nan 8.270 nan 0.000 0.433 110 F N 0.856 120.762 119.950 -0.072 0.000 2.095 110 F HA -0.199 4.334 4.527 0.010 0.000 0.298 110 F C 1.925 177.695 175.800 -0.051 0.000 1.104 110 F CA 1.571 59.532 58.000 -0.064 0.000 1.232 110 F CB -0.488 38.419 39.000 -0.155 0.000 0.987 110 F HN -0.163 nan 8.300 nan 0.000 0.475 111 V N 0.987 120.807 119.914 -0.156 0.000 2.295 111 V HA -0.291 3.837 4.120 0.013 0.000 0.246 111 V C 2.656 178.673 176.094 -0.129 0.000 1.049 111 V CA 2.160 64.339 62.300 -0.202 0.000 1.024 111 V CB -0.738 31.047 31.823 -0.064 0.000 0.648 111 V HN 0.277 nan 8.190 nan 0.000 0.447 112 K N -0.067 120.316 120.400 -0.028 0.000 2.032 112 K HA -0.218 4.110 4.320 0.013 0.000 0.209 112 K C 2.161 178.758 176.600 -0.004 0.000 1.048 112 K CA 1.756 58.056 56.287 0.021 0.000 0.927 112 K CB -0.217 32.312 32.500 0.048 0.000 0.712 112 K HN 0.454 nan 8.250 nan 0.000 0.441 113 E N 0.593 120.767 120.200 -0.043 0.000 2.051 113 E HA -0.201 4.157 4.350 0.013 0.000 0.192 113 E C 1.972 178.562 176.600 -0.017 0.000 0.991 113 E CA 1.069 57.460 56.400 -0.015 0.000 0.799 113 E CB -0.342 29.350 29.700 -0.012 0.000 0.748 113 E HN 0.417 nan 8.360 nan 0.000 0.449 114 M N 0.470 119.945 119.600 -0.209 0.000 2.086 114 M HA -0.166 4.322 4.480 0.013 0.000 0.261 114 M C 1.953 178.310 176.300 0.095 0.000 1.067 114 M CA 1.429 56.640 55.300 -0.148 0.000 1.116 114 M CB 0.007 32.253 32.600 -0.590 0.000 1.348 114 M HN -0.011 nan 8.290 nan 0.000 0.407 115 I N 0.885 121.442 120.570 -0.022 0.000 2.226 115 I HA -0.279 3.899 4.170 0.013 0.000 0.245 115 I C 2.042 178.193 176.117 0.057 0.000 1.100 115 I CA 1.942 63.231 61.300 -0.019 0.000 1.374 115 I CB -1.674 36.313 38.000 -0.022 0.000 1.057 115 I HN 0.458 nan 8.210 nan 0.000 0.413 116 D N -0.140 120.319 120.400 0.100 0.000 2.117 116 D HA -0.284 4.364 4.640 0.013 0.000 0.198 116 D C 2.248 178.670 176.300 0.205 0.000 0.982 116 D CA 1.210 55.286 54.000 0.127 0.000 0.828 116 D CB -0.281 40.593 40.800 0.124 0.000 0.967 116 D HN 0.359 nan 8.370 nan 0.000 0.464 117 W N 1.276 122.621 121.300 0.074 0.000 2.338 117 W HA -0.208 4.459 4.660 0.011 0.000 0.304 117 W C 2.450 179.081 176.519 0.187 0.000 1.212 117 W CA 2.582 60.021 57.345 0.156 0.000 1.264 117 W CB -0.752 28.732 29.460 0.039 0.000 1.142 117 W HN 0.083 nan 8.180 nan 0.000 0.512 118 S N 0.271 115.875 115.700 -0.159 0.000 2.423 118 S HA -0.171 4.308 4.470 0.013 0.000 0.231 118 S C 1.710 176.154 174.600 -0.261 0.000 1.014 118 S CA 1.417 59.318 58.200 -0.498 0.000 0.965 118 S CB -0.518 62.541 63.200 -0.235 0.000 0.785 118 S HN 0.455 nan 8.310 nan 0.000 0.495 119 K N 1.191 121.533 120.400 -0.097 0.000 2.025 119 K HA 0.045 4.373 4.320 0.013 0.000 0.207 119 K C 2.312 178.848 176.600 -0.107 0.000 1.049 119 K CA 1.371 57.628 56.287 -0.049 0.000 0.933 119 K CB -0.130 32.377 32.500 0.011 0.000 0.714 119 K HN 0.364 nan 8.250 nan 0.000 0.438 120 K N -0.454 119.882 120.400 -0.107 0.000 2.243 120 K HA 0.017 4.345 4.320 0.013 0.000 0.201 120 K C 1.032 177.326 176.600 -0.510 0.000 1.051 120 K CA 0.831 56.971 56.287 -0.245 0.000 0.970 120 K CB 0.228 32.641 32.500 -0.146 0.000 0.755 120 K HN 0.027 nan 8.250 nan 0.000 0.465 121 F N -0.266 119.455 119.950 -0.381 0.000 2.661 121 F HA 0.270 4.804 4.527 0.012 0.000 0.306 121 F C 0.933 176.462 175.800 -0.452 0.000 1.094 121 F CA -0.640 57.100 58.000 -0.434 0.000 1.254 121 F CB 1.200 39.851 39.000 -0.582 0.000 1.040 121 F HN -0.115 nan 8.300 nan 0.000 0.562 122 G N -0.817 107.814 108.800 -0.283 0.000 2.685 122 G HA2 0.258 4.226 3.960 0.013 0.000 0.298 122 G HA3 0.258 4.226 3.960 0.013 0.000 0.298 122 G C -0.229 174.586 174.900 -0.142 0.000 1.277 122 G CA -0.415 44.561 45.100 -0.207 0.000 0.986 122 G HN -0.112 nan 8.290 nan 0.000 0.487 123 D N -1.061 119.269 120.400 -0.117 0.000 2.355 123 D HA 0.044 4.692 4.640 0.013 0.000 0.218 123 D C -0.379 175.700 176.300 -0.367 0.000 1.004 123 D CA 0.932 54.779 54.000 -0.255 0.000 0.880 123 D CB 0.144 40.736 40.800 -0.348 0.000 0.911 123 D HN 0.279 nan 8.370 nan 0.000 0.528 124 Y N 0.647 120.903 120.300 -0.074 0.000 2.402 124 Y HA 0.237 4.795 4.550 0.013 0.000 0.332 124 Y C -1.432 174.445 175.900 -0.039 0.000 0.960 124 Y CA -2.209 55.867 58.100 -0.039 0.000 1.228 124 Y CB 1.669 40.125 38.460 -0.006 0.000 1.120 124 Y HN -0.149 nan 8.280 nan 0.000 0.491 125 P HA -0.147 nan 4.420 nan 0.000 0.222 125 P C 1.057 178.395 177.300 0.065 0.000 1.147 125 P CA 1.204 64.317 63.100 0.022 0.000 0.790 125 P CB 0.333 32.025 31.700 -0.014 0.000 0.780 126 A N -0.668 122.220 122.820 0.112 0.000 2.208 126 A HA 0.471 4.799 4.320 0.013 0.000 0.209 126 A C 1.095 178.830 177.584 0.252 0.000 1.161 126 A CA 0.814 52.927 52.037 0.126 0.000 0.782 126 A CB -0.840 18.207 19.000 0.077 0.000 0.816 126 A HN 0.377 nan 8.150 nan 0.000 0.477 127 G N -0.788 108.145 108.800 0.221 0.000 2.459 127 G HA2 0.125 4.093 3.960 0.013 0.000 0.685 127 G HA3 0.125 4.093 3.960 0.013 0.000 0.685 127 G C -0.987 173.981 174.900 0.113 0.000 1.303 127 G CA -0.317 44.875 45.100 0.152 0.000 0.907 127 G HN 0.409 nan 8.290 nan 0.000 0.632 128 D N 1.050 121.420 120.400 -0.051 0.000 2.450 128 D HA 0.446 5.094 4.640 0.013 0.000 0.247 128 D C -0.592 175.672 176.300 -0.061 0.000 1.162 128 D CA -0.988 52.971 54.000 -0.069 0.000 0.879 128 D CB 1.220 41.971 40.800 -0.082 0.000 1.163 128 D HN 0.058 nan 8.370 nan 0.000 0.472 129 P HA -0.155 nan 4.420 nan 0.000 0.215 129 P C 0.921 178.238 177.300 0.029 0.000 1.153 129 P CA 0.960 64.014 63.100 -0.077 0.000 0.853 129 P CB 0.152 31.671 31.700 -0.302 0.000 0.788 130 E N -0.412 119.777 120.200 -0.018 0.000 2.106 130 E HA -0.139 4.219 4.350 0.013 0.000 0.192 130 E C 1.893 178.536 176.600 0.072 0.000 0.984 130 E CA 0.757 57.182 56.400 0.043 0.000 0.806 130 E CB -0.503 29.206 29.700 0.015 0.000 0.750 130 E HN 0.127 nan 8.360 nan 0.000 0.458 131 L N 0.377 121.605 121.223 0.007 0.000 2.046 131 L HA -0.205 4.143 4.340 0.013 0.000 0.208 131 L C 2.678 179.504 176.870 -0.073 0.000 1.077 131 L CA 1.080 55.892 54.840 -0.045 0.000 0.747 131 L CB -0.694 41.308 42.059 -0.094 0.000 0.896 131 L HN 0.301 nan 8.230 nan 0.000 0.432 132 H N -1.330 117.763 119.070 0.038 0.000 2.352 132 H HA -0.226 4.337 4.556 0.012 0.000 0.299 132 H C 2.255 177.610 175.328 0.045 0.000 1.097 132 H CA 2.056 58.155 56.048 0.085 0.000 1.311 132 H CB -0.356 29.495 29.762 0.148 0.000 1.377 132 H HN 0.436 nan 8.280 nan 0.000 0.504 133 H N 0.669 119.809 119.070 0.117 0.000 2.267 133 H HA -0.107 4.458 4.556 0.014 0.000 0.297 133 H C 2.324 177.652 175.328 0.001 0.000 1.080 133 H CA 2.250 58.334 56.048 0.060 0.000 1.278 133 H CB -0.299 29.486 29.762 0.038 0.000 1.365 133 H HN 0.006 nan 8.280 nan 0.000 0.489 134 V N -0.240 119.635 119.914 -0.066 0.000 2.295 134 V HA -0.248 3.880 4.120 0.013 0.000 0.246 134 V C 2.687 178.634 176.094 -0.244 0.000 1.049 134 V CA 1.588 63.804 62.300 -0.140 0.000 1.024 134 V CB -0.677 31.139 31.823 -0.011 0.000 0.648 134 V HN 0.351 nan 8.190 nan 0.000 0.447 135 V N 0.994 120.721 119.914 -0.311 0.000 2.343 135 V HA -0.201 3.927 4.120 0.013 0.000 0.247 135 V C 2.649 178.343 176.094 -0.667 0.000 1.051 135 V CA 2.242 64.186 62.300 -0.594 0.000 1.036 135 V CB -1.437 29.889 31.823 -0.828 0.000 0.654 135 V HN 0.618 nan 8.190 nan 0.000 0.451 136 G N 0.210 108.791 108.800 -0.365 0.000 2.418 136 G HA2 -0.310 3.658 3.960 0.013 0.000 0.217 136 G HA3 -0.310 3.658 3.960 0.013 0.000 0.217 136 G C 1.804 176.619 174.900 -0.142 0.000 1.158 136 G CA 1.771 46.788 45.100 -0.137 0.000 0.771 136 G HN 0.580 nan 8.290 nan 0.000 0.545 137 T N -0.572 113.828 114.554 -0.257 0.000 2.821 137 T HA -0.013 4.345 4.350 0.013 0.000 0.267 137 T C 2.297 176.944 174.700 -0.088 0.000 1.046 137 T CA 1.063 63.051 62.100 -0.187 0.000 1.139 137 T CB -0.229 68.483 68.868 -0.261 0.000 0.871 137 T HN -0.018 nan 8.240 nan 0.000 0.454 138 L N 0.258 121.401 121.223 -0.133 0.000 2.017 138 L HA 0.046 4.394 4.340 0.013 0.000 0.208 138 L C 2.588 179.506 176.870 0.081 0.000 1.073 138 L CA 1.447 56.251 54.840 -0.060 0.000 0.745 138 L CB -1.554 40.425 42.059 -0.134 0.000 0.894 138 L HN 0.268 nan 8.230 nan 0.000 0.432 139 Y N -0.811 119.487 120.300 -0.004 0.000 2.165 139 Y HA -0.192 4.368 4.550 0.017 0.000 0.286 139 Y C 2.666 178.617 175.900 0.084 0.000 1.155 139 Y CA 0.737 58.857 58.100 0.033 0.000 1.164 139 Y CB -1.405 37.086 38.460 0.051 0.000 0.978 139 Y HN -0.060 nan 8.280 nan 0.000 0.513 140 V N 0.348 120.400 119.914 0.229 0.000 2.252 140 V HA -0.331 3.797 4.120 0.013 0.000 0.249 140 V C 2.135 178.364 176.094 0.224 0.000 1.056 140 V CA 2.275 64.696 62.300 0.202 0.000 1.022 140 V CB -0.739 31.106 31.823 0.036 0.000 0.641 140 V HN 0.389 nan 8.190 nan 0.000 0.445 141 E N -0.209 120.070 120.200 0.132 0.000 2.118 141 E HA -0.257 4.101 4.350 0.013 0.000 0.195 141 E C 1.952 178.610 176.600 0.097 0.000 0.992 141 E CA 1.522 57.984 56.400 0.103 0.000 0.804 141 E CB -0.152 29.587 29.700 0.065 0.000 0.741 141 E HN 0.698 nan 8.360 nan 0.000 0.458 142 E N -0.744 119.521 120.200 0.108 0.000 2.479 142 E HA 0.085 4.444 4.350 0.013 0.000 0.193 142 E C 0.773 177.369 176.600 -0.006 0.000 1.049 142 E CA 0.245 56.682 56.400 0.061 0.000 0.870 142 E CB 0.624 30.378 29.700 0.090 0.000 0.944 142 E HN 0.344 nan 8.360 nan 0.000 0.492 143 G N 1.928 110.733 108.800 0.007 0.000 2.160 143 G HA2 -0.272 3.696 3.960 0.013 0.000 0.251 143 G HA3 -0.272 3.696 3.960 0.013 0.000 0.251 143 G C -0.049 174.626 174.900 -0.376 0.000 1.008 143 G CA -0.040 44.881 45.100 -0.298 0.000 0.724 143 G HN 0.187 nan 8.290 nan 0.000 0.514 144 E N 0.351 120.504 120.200 -0.079 0.000 1.964 144 E HA 0.347 4.705 4.350 0.013 0.000 0.264 144 E C 0.860 177.493 176.600 0.055 0.000 1.120 144 E CA -0.733 55.600 56.400 -0.111 0.000 1.061 144 E CB -0.127 29.454 29.700 -0.197 0.000 1.190 144 E HN 0.256 nan 8.360 nan 0.000 0.459 145 F N 0.991 120.738 119.950 -0.338 0.000 2.163 145 F HA -0.080 4.455 4.527 0.013 0.000 0.297 145 F C 2.120 177.788 175.800 -0.219 0.000 1.094 145 F CA 0.622 58.367 58.000 -0.425 0.000 1.290 145 F CB -0.209 38.123 39.000 -1.112 0.000 1.017 145 F HN 0.258 nan 8.300 nan 0.000 0.483 146 E N 0.325 120.540 120.200 0.025 0.000 2.051 146 E HA -0.168 4.190 4.350 0.013 0.000 0.192 146 E C 2.426 179.087 176.600 0.101 0.000 0.991 146 E CA 1.279 57.762 56.400 0.139 0.000 0.799 146 E CB -0.570 29.218 29.700 0.146 0.000 0.748 146 E HN 0.260 nan 8.360 nan 0.000 0.449 147 A N 1.209 124.050 122.820 0.034 0.000 1.902 147 A HA -0.074 4.254 4.320 0.013 0.000 0.217 147 A C 2.407 180.196 177.584 0.341 0.000 1.181 147 A CA 2.032 54.100 52.037 0.052 0.000 0.623 147 A CB -0.557 18.231 19.000 -0.354 0.000 0.818 147 A HN 0.269 nan 8.150 nan 0.000 0.443 148 A N -0.032 122.988 122.820 0.333 0.000 1.902 148 A HA -0.196 4.132 4.320 0.013 0.000 0.217 148 A C 1.884 179.600 177.584 0.221 0.000 1.181 148 A CA 1.713 53.963 52.037 0.355 0.000 0.623 148 A CB -0.570 18.566 19.000 0.226 0.000 0.818 148 A HN 0.647 nan 8.150 nan 0.000 0.443 149 E N -0.090 120.199 120.200 0.147 0.000 2.085 149 E HA -0.226 4.132 4.350 0.013 0.000 0.194 149 E C 2.027 178.635 176.600 0.013 0.000 0.994 149 E CA 1.574 58.019 56.400 0.075 0.000 0.801 149 E CB -0.188 29.570 29.700 0.097 0.000 0.743 149 E HN 0.617 nan 8.360 nan 0.000 0.453 150 K N -0.143 120.265 120.400 0.014 0.000 2.147 150 K HA -0.134 4.194 4.320 0.013 0.000 0.205 150 K C 2.110 178.577 176.600 -0.221 0.000 1.049 150 K CA 1.127 57.346 56.287 -0.114 0.000 0.936 150 K CB -0.081 32.336 32.500 -0.139 0.000 0.722 150 K HN 0.274 nan 8.250 nan 0.000 0.446 151 H N 0.291 119.384 119.070 0.039 0.000 2.384 151 H HA 0.052 4.614 4.556 0.011 0.000 0.300 151 H C 2.202 177.519 175.328 -0.019 0.000 1.057 151 H CA 0.925 56.987 56.048 0.023 0.000 1.370 151 H CB 0.011 29.869 29.762 0.159 0.000 1.417 151 H HN 0.084 nan 8.280 nan 0.000 0.527 152 L N 0.603 121.909 121.223 0.139 0.000 2.131 152 L HA -0.128 4.220 4.340 0.013 0.000 0.210 152 L C 2.490 179.423 176.870 0.105 0.000 1.092 152 L CA 0.483 55.406 54.840 0.137 0.000 0.759 152 L CB -0.266 41.872 42.059 0.131 0.000 0.903 152 L HN 0.038 nan 8.230 nan 0.000 0.435 153 V N -0.222 119.632 119.914 -0.100 0.000 2.720 153 V HA -0.219 3.909 4.120 0.013 0.000 0.256 153 V C 1.813 177.899 176.094 -0.014 0.000 1.082 153 V CA 1.228 63.363 62.300 -0.275 0.000 1.101 153 V CB -0.415 31.189 31.823 -0.366 0.000 0.693 153 V HN 0.410 nan 8.190 nan 0.000 0.479 154 L N -0.117 121.056 121.223 -0.083 0.000 2.741 154 L HA 0.391 4.739 4.340 0.013 0.000 0.237 154 L C 1.370 178.243 176.870 0.005 0.000 1.178 154 L CA 0.011 54.772 54.840 -0.132 0.000 0.973 154 L CB -0.248 41.489 42.059 -0.537 0.000 1.255 154 L HN 0.370 nan 8.230 nan 0.000 0.498 155 G N 0.070 108.945 108.800 0.126 0.000 2.630 155 G HA2 0.399 4.367 3.960 0.013 0.000 0.223 155 G HA3 0.399 4.367 3.960 0.013 0.000 0.223 155 G C 0.193 175.133 174.900 0.067 0.000 1.434 155 G CA 0.244 45.446 45.100 0.170 0.000 1.057 155 G HN 0.161 nan 8.290 nan 0.000 0.570 156 T N -2.547 112.024 114.554 0.028 0.000 2.888 156 T HA 0.292 4.651 4.350 0.013 0.000 0.283 156 T C 1.472 176.117 174.700 -0.091 0.000 1.013 156 T CA 0.195 62.244 62.100 -0.084 0.000 0.938 156 T CB 1.285 70.046 68.868 -0.179 0.000 1.298 156 T HN 0.631 nan 8.240 nan 0.000 0.580 157 K N 0.144 120.475 120.400 -0.114 0.000 2.360 157 K HA -0.094 4.234 4.320 0.013 0.000 0.201 157 K C 1.388 177.920 176.600 -0.114 0.000 1.046 157 K CA 1.332 57.553 56.287 -0.109 0.000 0.945 157 K CB -0.144 32.302 32.500 -0.089 0.000 0.750 157 K HN 0.598 nan 8.250 nan 0.000 0.464 158 E N 0.958 121.051 120.200 -0.179 0.000 2.442 158 E HA 0.003 4.361 4.350 0.013 0.000 0.195 158 E C 1.539 178.148 176.600 0.014 0.000 1.030 158 E CA 0.428 56.732 56.400 -0.159 0.000 0.869 158 E CB 0.261 29.741 29.700 -0.365 0.000 0.857 158 E HN 0.341 nan 8.360 nan 0.000 0.505 159 S N 1.712 117.459 115.700 0.079 0.000 2.383 159 S HA -0.044 4.434 4.470 0.013 0.000 0.227 159 S C -0.804 173.943 174.600 0.245 0.000 1.026 159 S CA 0.773 59.161 58.200 0.314 0.000 0.981 159 S CB -0.979 62.441 63.200 0.367 0.000 0.818 159 S HN 0.185 nan 8.310 nan 0.000 0.472 160 P HA -0.101 nan 4.420 nan 0.000 0.218 160 P C 1.364 178.751 177.300 0.144 0.000 1.149 160 P CA 1.010 64.180 63.100 0.116 0.000 0.817 160 P CB 0.027 31.597 31.700 -0.217 0.000 0.785 161 E N -0.260 119.996 120.200 0.093 0.000 2.072 161 E HA -0.119 4.239 4.350 0.013 0.000 0.191 161 E C 1.746 178.410 176.600 0.108 0.000 0.985 161 E CA 0.966 57.418 56.400 0.087 0.000 0.801 161 E CB -0.417 29.315 29.700 0.052 0.000 0.750 161 E HN -0.079 nan 8.360 nan 0.000 0.452 162 V N 1.274 121.268 119.914 0.132 0.000 2.343 162 V HA -0.244 3.884 4.120 0.013 0.000 0.247 162 V C 2.439 178.587 176.094 0.089 0.000 1.051 162 V CA 1.591 63.954 62.300 0.105 0.000 1.036 162 V CB -0.538 31.353 31.823 0.113 0.000 0.654 162 V HN 0.353 nan 8.190 nan 0.000 0.451 163 L N 0.811 122.119 121.223 0.141 0.000 2.017 163 L HA -0.053 4.295 4.340 0.013 0.000 0.208 163 L C 2.451 179.421 176.870 0.166 0.000 1.073 163 L CA 2.369 57.291 54.840 0.137 0.000 0.745 163 L CB -0.980 41.196 42.059 0.195 0.000 0.894 163 L HN 0.217 nan 8.230 nan 0.000 0.432 164 A N -0.483 122.466 122.820 0.214 0.000 1.902 164 A HA -0.208 4.120 4.320 0.013 0.000 0.217 164 A C 2.424 180.185 177.584 0.294 0.000 1.181 164 A CA 1.757 53.970 52.037 0.294 0.000 0.623 164 A CB -0.542 18.616 19.000 0.263 0.000 0.818 164 A HN 0.502 nan 8.150 nan 0.000 0.443 165 R N -1.335 119.262 120.500 0.161 0.000 2.115 165 R HA -0.041 4.307 4.340 0.013 0.000 0.230 165 R C 2.320 178.676 176.300 0.093 0.000 1.111 165 R CA 1.362 57.532 56.100 0.117 0.000 0.976 165 R CB -0.359 29.975 30.300 0.056 0.000 0.870 165 R HN 0.664 nan 8.270 nan 0.000 0.445 166 M N 0.907 120.503 119.600 -0.008 0.000 2.099 166 M HA -0.160 4.328 4.480 0.013 0.000 0.262 166 M C 1.458 177.687 176.300 -0.119 0.000 1.067 166 M CA 1.737 56.873 55.300 -0.273 0.000 1.124 166 M CB 0.010 32.347 32.600 -0.440 0.000 1.353 166 M HN -0.007 nan 8.290 nan 0.000 0.410 167 E N -0.323 119.986 120.200 0.182 0.000 2.118 167 E HA -0.243 4.116 4.350 0.013 0.000 0.195 167 E C 1.763 178.682 176.600 0.531 0.000 0.992 167 E CA 1.443 58.127 56.400 0.473 0.000 0.804 167 E CB -0.832 29.169 29.700 0.502 0.000 0.741 167 E HN 0.655 nan 8.360 nan 0.000 0.458 168 Y N 2.142 122.643 120.300 0.335 0.000 2.181 168 Y HA -0.183 4.376 4.550 0.014 0.000 0.288 168 Y C 2.207 178.179 175.900 0.120 0.000 1.146 168 Y CA 1.562 59.718 58.100 0.093 0.000 1.164 168 Y CB 0.142 38.468 38.460 -0.224 0.000 0.982 168 Y HN -0.062 nan 8.280 nan 0.000 0.515 169 E N -0.875 119.417 120.200 0.152 0.000 2.085 169 E HA -0.264 4.094 4.350 0.013 0.000 0.194 169 E C 1.949 178.661 176.600 0.187 0.000 0.994 169 E CA 1.185 57.660 56.400 0.125 0.000 0.801 169 E CB -0.849 28.951 29.700 0.166 0.000 0.743 169 E HN 0.606 nan 8.360 nan 0.000 0.453 170 W N 1.019 122.346 121.300 0.044 0.000 2.381 170 W HA -0.220 4.447 4.660 0.011 0.000 0.301 170 W C 2.286 178.506 176.519 -0.497 0.000 1.205 170 W CA 1.018 58.385 57.345 0.037 0.000 1.285 170 W CB -1.129 28.477 29.460 0.243 0.000 1.133 170 W HN 0.170 nan 8.180 nan 0.000 0.521 171 Y N 1.658 121.479 120.300 -0.797 0.000 2.207 171 Y HA -0.253 4.304 4.550 0.013 0.000 0.287 171 Y C 2.122 177.680 175.900 -0.571 0.000 1.156 171 Y CA 2.628 60.059 58.100 -1.115 0.000 1.182 171 Y CB -0.675 37.387 38.460 -0.663 0.000 0.979 171 Y HN -0.101 nan 8.280 nan 0.000 0.521 172 K N 0.025 119.990 120.400 -0.725 0.000 2.362 172 K HA -0.147 4.181 4.320 0.013 0.000 0.200 172 K C 1.693 178.059 176.600 -0.390 0.000 1.046 172 K CA 1.353 57.243 56.287 -0.662 0.000 0.952 172 K CB -0.117 32.150 32.500 -0.388 0.000 0.753 172 K HN 0.559 nan 8.250 nan 0.000 0.466 173 Q N 0.165 119.816 119.800 -0.249 0.000 2.403 173 Q HA 0.012 4.361 4.340 0.013 0.000 0.203 173 Q C 0.078 175.996 176.000 -0.137 0.000 0.932 173 Q CA 0.247 55.982 55.803 -0.112 0.000 0.945 173 Q CB 0.370 29.138 28.738 0.050 0.000 1.045 173 Q HN 0.175 nan 8.270 nan 0.000 0.511 174 D N 0.196 120.439 120.400 -0.262 0.000 2.621 174 D HA 0.191 4.840 4.640 0.013 0.000 0.255 174 D C -0.676 175.482 176.300 -0.237 0.000 1.122 174 D CA -0.577 53.320 54.000 -0.172 0.000 1.096 174 D CB 1.294 42.062 40.800 -0.053 0.000 1.282 174 D HN -0.098 nan 8.370 nan 0.000 0.619 175 E N -0.676 119.423 120.200 -0.168 0.000 2.373 175 E HA 0.125 4.483 4.350 0.013 0.000 0.263 175 E C 0.998 177.496 176.600 -0.171 0.000 1.073 175 E CA -0.088 56.215 56.400 -0.161 0.000 0.894 175 E CB 0.957 30.596 29.700 -0.103 0.000 1.008 175 E HN 0.394 nan 8.360 nan 0.000 0.420 176 S N 1.812 117.480 115.700 -0.053 0.000 2.447 176 S HA -0.199 4.279 4.470 0.013 0.000 0.233 176 S C 1.730 176.479 174.600 0.250 0.000 1.006 176 S CA 1.172 59.442 58.200 0.117 0.000 0.957 176 S CB -0.427 62.839 63.200 0.110 0.000 0.773 176 S HN 0.730 nan 8.310 nan 0.000 0.507 177 H N 1.310 120.486 119.070 0.176 0.000 2.545 177 H HA 0.001 4.565 4.556 0.014 0.000 0.282 177 H C 1.724 177.150 175.328 0.163 0.000 1.020 177 H CA 1.397 57.529 56.048 0.138 0.000 1.243 177 H CB -1.064 28.745 29.762 0.077 0.000 1.377 177 H HN 0.646 nan 8.280 nan 0.000 0.581 178 T N -2.515 111.972 114.554 -0.111 0.000 3.148 178 T HA 0.339 4.697 4.350 0.013 0.000 0.253 178 T C 2.116 176.961 174.700 0.242 0.000 1.134 178 T CA 0.390 62.530 62.100 0.066 0.000 1.051 178 T CB -0.200 68.740 68.868 0.119 0.000 0.959 178 T HN 0.445 nan 8.240 nan 0.000 0.525 179 A N 3.189 126.070 122.820 0.102 0.000 1.915 179 A HA -0.052 4.276 4.320 0.013 0.000 0.220 179 A C 0.281 177.845 177.584 -0.032 0.000 1.198 179 A CA 1.672 53.542 52.037 -0.277 0.000 0.647 179 A CB -1.694 17.058 19.000 -0.413 0.000 0.825 179 A HN 0.526 nan 8.150 nan 0.000 0.456 180 P HA -0.080 nan 4.420 nan 0.000 0.220 180 P C 1.185 178.556 177.300 0.120 0.000 1.148 180 P CA 0.564 63.708 63.100 0.073 0.000 0.803 180 P CB -0.060 31.747 31.700 0.179 0.000 0.782 181 L N -2.166 119.109 121.223 0.087 0.000 2.056 181 L HA -0.130 4.218 4.340 0.013 0.000 0.207 181 L C 2.309 179.045 176.870 -0.224 0.000 1.078 181 L CA 1.799 56.647 54.840 0.012 0.000 0.749 181 L CB -1.891 40.042 42.059 -0.210 0.000 0.901 181 L HN -0.000 nan 8.230 nan 0.000 0.433 182 Y N -2.526 117.716 120.300 -0.096 0.000 2.337 182 Y HA -0.163 4.395 4.550 0.012 0.000 0.293 182 Y C 2.744 178.359 175.900 -0.476 0.000 1.123 182 Y CA 1.170 59.191 58.100 -0.132 0.000 1.201 182 Y CB -0.967 37.572 38.460 0.131 0.000 1.011 182 Y HN 0.222 nan 8.280 nan 0.000 0.545 183 C N 0.096 118.890 119.300 -0.842 0.000 2.429 183 C HA -0.175 4.293 4.460 0.013 0.000 0.277 183 C C 2.991 177.719 174.990 -0.437 0.000 1.262 183 C CA 1.322 59.675 59.018 -1.109 0.000 1.733 183 C CB -1.374 25.791 27.740 -0.958 0.000 2.010 183 C HN 0.581 nan 8.230 nan 0.000 0.483 184 A N 0.362 122.993 122.820 -0.315 0.000 1.933 184 A HA -0.161 4.167 4.320 0.013 0.000 0.218 184 A C 2.260 179.672 177.584 -0.286 0.000 1.175 184 A CA 1.491 53.299 52.037 -0.380 0.000 0.628 184 A CB -0.633 17.978 19.000 -0.648 0.000 0.814 184 A HN 0.756 nan 8.150 nan 0.000 0.444 185 R N -0.652 119.737 120.500 -0.184 0.000 2.193 185 R HA -0.048 4.300 4.340 0.013 0.000 0.229 185 R C 2.084 178.347 176.300 -0.061 0.000 1.110 185 R CA 1.065 57.110 56.100 -0.092 0.000 0.988 185 R CB -0.294 30.002 30.300 -0.007 0.000 0.871 185 R HN 0.523 nan 8.270 nan 0.000 0.458 186 A N -0.085 122.702 122.820 -0.055 0.000 2.095 186 A HA 0.084 4.413 4.320 0.013 0.000 0.212 186 A C 1.991 179.618 177.584 0.072 0.000 1.162 186 A CA 0.282 52.336 52.037 0.029 0.000 0.753 186 A CB 0.416 19.482 19.000 0.110 0.000 0.840 186 A HN 0.066 nan 8.150 nan 0.000 0.468 187 V N -0.243 119.663 119.914 -0.014 0.000 2.627 187 V HA -0.014 4.114 4.120 0.013 0.000 0.239 187 V C 2.385 178.460 176.094 -0.031 0.000 1.077 187 V CA 1.002 63.319 62.300 0.029 0.000 1.103 187 V CB -0.628 31.175 31.823 -0.033 0.000 0.802 187 V HN 0.495 nan 8.190 nan 0.000 0.482 188 L N 0.378 121.510 121.223 -0.151 0.000 2.012 188 L HA -0.124 4.224 4.340 0.013 0.000 0.210 188 L C -0.125 176.687 176.870 -0.096 0.000 1.073 188 L CA 1.868 56.612 54.840 -0.160 0.000 0.748 188 L CB -1.996 39.896 42.059 -0.279 0.000 0.891 188 L HN 0.350 nan 8.230 nan 0.000 0.431 189 P HA -0.178 nan 4.420 nan 0.000 0.216 189 P C 1.242 178.458 177.300 -0.140 0.000 1.150 189 P CA 1.378 64.379 63.100 -0.166 0.000 0.837 189 P CB -0.045 31.499 31.700 -0.259 0.000 0.786 190 Y N -0.768 119.519 120.300 -0.021 0.000 2.200 190 Y HA -0.118 4.442 4.550 0.015 0.000 0.290 190 Y C 2.306 178.212 175.900 0.009 0.000 1.137 190 Y CA 0.924 59.019 58.100 -0.007 0.000 1.163 190 Y CB -1.434 37.021 38.460 -0.009 0.000 0.988 190 Y HN -0.134 nan 8.280 nan 0.000 0.518 191 L N -0.780 120.528 121.223 0.142 0.000 2.042 191 L HA -0.258 4.090 4.340 0.013 0.000 0.210 191 L C 2.216 179.218 176.870 0.221 0.000 1.076 191 L CA 1.241 56.157 54.840 0.127 0.000 0.749 191 L CB -0.760 41.285 42.059 -0.023 0.000 0.893 191 L HN 0.257 nan 8.230 nan 0.000 0.432 192 L N -0.203 121.089 121.223 0.114 0.000 2.191 192 L HA -0.135 4.213 4.340 0.013 0.000 0.212 192 L C 1.879 178.779 176.870 0.050 0.000 1.103 192 L CA 0.744 55.629 54.840 0.074 0.000 0.769 192 L CB -0.382 41.688 42.059 0.018 0.000 0.908 192 L HN 0.281 nan 8.230 nan 0.000 0.438 193 V N -3.642 116.311 119.914 0.065 0.000 3.249 193 V HA 0.535 4.663 4.120 0.013 0.000 0.338 193 V C 1.094 177.236 176.094 0.081 0.000 1.363 193 V CA -0.093 62.240 62.300 0.055 0.000 1.205 193 V CB -0.421 31.430 31.823 0.048 0.000 1.164 193 V HN 0.311 nan 8.190 nan 0.000 0.458 194 A N 0.905 123.792 122.820 0.112 0.000 2.869 194 A HA -0.240 4.088 4.320 0.013 0.000 0.280 194 A C 0.428 178.086 177.584 0.123 0.000 1.458 194 A CA 1.221 53.328 52.037 0.117 0.000 0.776 194 A CB -2.516 16.484 19.000 -0.000 0.000 1.028 194 A HN 0.840 nan 8.150 nan 0.000 0.547 195 N N 0.000 118.788 118.700 0.145 0.000 2.904 195 N HA 0.446 5.194 4.740 0.013 0.000 0.257 195 N C 0.919 176.456 175.510 0.044 0.000 1.363 195 N CA 0.358 53.461 53.050 0.088 0.000 0.856 195 N CB 0.733 39.286 38.487 0.109 0.000 1.166 195 N HN 0.176 nan 8.380 nan 0.000 0.499 196 V N 2.201 122.133 119.914 0.030 0.000 2.343 196 V HA -0.180 3.948 4.120 0.013 0.000 0.247 196 V C 2.528 178.582 176.094 -0.068 0.000 1.051 196 V CA 1.612 63.891 62.300 -0.036 0.000 1.036 196 V CB -0.423 31.373 31.823 -0.044 0.000 0.654 196 V HN 0.563 nan 8.190 nan 0.000 0.451 197 R N 0.333 120.793 120.500 -0.067 0.000 2.083 197 R HA -0.198 4.150 4.340 0.013 0.000 0.237 197 R C 2.302 178.514 176.300 -0.146 0.000 1.137 197 R CA 1.827 57.875 56.100 -0.086 0.000 0.951 197 R CB -0.473 29.784 30.300 -0.072 0.000 0.851 197 R HN 0.490 nan 8.270 nan 0.000 0.434 198 A N 0.566 123.235 122.820 -0.251 0.000 1.902 198 A HA -0.082 4.246 4.320 0.013 0.000 0.217 198 A C 2.362 179.697 177.584 -0.416 0.000 1.181 198 A CA 1.605 53.317 52.037 -0.541 0.000 0.623 198 A CB -0.807 17.528 19.000 -1.109 0.000 0.818 198 A HN 0.549 nan 8.150 nan 0.000 0.443 199 A N 0.474 123.196 122.820 -0.163 0.000 1.883 199 A HA -0.241 4.087 4.320 0.013 0.000 0.217 199 A C 1.946 179.546 177.584 0.025 0.000 1.186 199 A CA 1.954 54.010 52.037 0.031 0.000 0.624 199 A CB -0.699 18.307 19.000 0.009 0.000 0.822 199 A HN 0.552 nan 8.150 nan 0.000 0.444 200 N N -0.246 118.440 118.700 -0.023 0.000 2.069 200 N HA -0.113 4.635 4.740 0.013 0.000 0.191 200 N C 1.791 177.360 175.510 0.098 0.000 1.031 200 N CA 2.014 55.083 53.050 0.033 0.000 0.852 200 N CB -0.983 37.497 38.487 -0.011 0.000 1.018 200 N HN 0.510 nan 8.380 nan 0.000 0.423 201 T N 1.188 115.748 114.554 0.009 0.000 2.708 201 T HA -0.073 4.285 4.350 0.013 0.000 0.266 201 T C 1.984 176.722 174.700 0.063 0.000 1.037 201 T CA 1.526 63.632 62.100 0.011 0.000 1.146 201 T CB -0.445 68.386 68.868 -0.062 0.000 0.865 201 T HN 0.354 nan 8.240 nan 0.000 0.435 202 A N 0.670 123.536 122.820 0.077 0.000 1.908 202 A HA -0.139 4.189 4.320 0.013 0.000 0.218 202 A C 2.104 179.810 177.584 0.202 0.000 1.181 202 A CA 1.875 54.013 52.037 0.168 0.000 0.627 202 A CB -1.115 18.041 19.000 0.260 0.000 0.818 202 A HN 0.635 nan 8.150 nan 0.000 0.445 203 Y N 0.590 120.935 120.300 0.075 0.000 2.128 203 Y HA -0.230 4.328 4.550 0.013 0.000 0.284 203 Y C 2.489 178.467 175.900 0.129 0.000 1.154 203 Y CA 2.170 60.320 58.100 0.085 0.000 1.149 203 Y CB -0.289 38.188 38.460 0.029 0.000 0.976 203 Y HN 0.249 nan 8.280 nan 0.000 0.505 204 R N -0.232 120.285 120.500 0.029 0.000 2.066 204 R HA -0.144 4.204 4.340 0.013 0.000 0.232 204 R C 2.134 178.391 176.300 -0.072 0.000 1.131 204 R CA 1.611 57.665 56.100 -0.076 0.000 0.955 204 R CB -0.378 29.953 30.300 0.051 0.000 0.851 204 R HN 0.350 nan 8.270 nan 0.000 0.432 205 I N 0.309 120.880 120.570 0.002 0.000 2.179 205 I HA -0.277 3.901 4.170 0.013 0.000 0.242 205 I C 2.271 178.373 176.117 -0.024 0.000 1.088 205 I CA 1.389 62.686 61.300 -0.005 0.000 1.357 205 I CB -0.926 37.097 38.000 0.038 0.000 1.051 205 I HN 0.068 nan 8.210 nan 0.000 0.409 206 F N 2.262 122.156 119.950 -0.093 0.000 2.102 206 F HA -0.267 4.268 4.527 0.013 0.000 0.298 206 F C 2.847 178.547 175.800 -0.167 0.000 1.105 206 F CA 2.362 60.316 58.000 -0.076 0.000 1.239 206 F CB -0.459 38.545 39.000 0.007 0.000 0.991 206 F HN 0.177 nan 8.300 nan 0.000 0.474 207 T N -2.757 111.817 114.554 0.032 0.000 2.867 207 T HA -0.134 4.224 4.350 0.013 0.000 0.268 207 T C 2.128 176.787 174.700 -0.068 0.000 1.057 207 T CA 1.437 63.523 62.100 -0.024 0.000 1.136 207 T CB -0.844 67.977 68.868 -0.079 0.000 0.874 207 T HN 0.242 nan 8.240 nan 0.000 0.466 208 S N 1.863 117.487 115.700 -0.126 0.000 2.382 208 S HA 0.115 4.593 4.470 0.013 0.000 0.228 208 S C 2.622 177.089 174.600 -0.221 0.000 1.027 208 S CA 0.942 59.069 58.200 -0.121 0.000 0.991 208 S CB -0.800 62.338 63.200 -0.103 0.000 0.823 208 S HN 0.783 nan 8.310 nan 0.000 0.469 209 A N 1.443 124.019 122.820 -0.407 0.000 1.902 209 A HA -0.037 4.291 4.320 0.013 0.000 0.217 209 A C 2.117 179.231 177.584 -0.784 0.000 1.181 209 A CA 1.339 52.947 52.037 -0.717 0.000 0.623 209 A CB -0.768 17.537 19.000 -1.159 0.000 0.818 209 A HN 0.410 nan 8.150 nan 0.000 0.443 210 L N 0.011 120.831 121.223 -0.672 0.000 2.012 210 L HA -0.147 4.201 4.340 0.013 0.000 0.210 210 L C 2.417 179.249 176.870 -0.062 0.000 1.073 210 L CA 2.082 56.775 54.840 -0.244 0.000 0.748 210 L CB -0.540 41.377 42.059 -0.238 0.000 0.891 210 L HN 0.166 nan 8.230 nan 0.000 0.431 211 V N -0.373 119.534 119.914 -0.011 0.000 2.295 211 V HA -0.229 3.899 4.120 0.013 0.000 0.246 211 V C 2.645 178.747 176.094 0.014 0.000 1.049 211 V CA 1.798 64.144 62.300 0.076 0.000 1.024 211 V CB -0.697 31.188 31.823 0.103 0.000 0.648 211 V HN 0.450 nan 8.190 nan 0.000 0.447 212 E N -0.081 120.087 120.200 -0.053 0.000 2.153 212 E HA -0.197 4.161 4.350 0.013 0.000 0.194 212 E C 1.781 178.365 176.600 -0.026 0.000 0.988 212 E CA 1.200 57.570 56.400 -0.049 0.000 0.811 212 E CB -0.286 29.362 29.700 -0.087 0.000 0.746 212 E HN 0.572 nan 8.360 nan 0.000 0.466 213 D N 0.016 120.399 120.400 -0.028 0.000 2.354 213 D HA 0.029 4.677 4.640 0.013 0.000 0.209 213 D C -0.068 176.277 176.300 0.076 0.000 1.015 213 D CA 0.268 54.293 54.000 0.042 0.000 0.867 213 D CB 0.174 41.049 40.800 0.124 0.000 0.933 213 D HN 0.040 nan 8.370 nan 0.000 0.520 214 N N 0.568 119.312 118.700 0.074 0.000 2.752 214 N HA 0.095 4.844 4.740 0.013 0.000 0.260 214 N C 0.449 176.008 175.510 0.081 0.000 1.562 214 N CA -0.075 53.027 53.050 0.088 0.000 0.788 214 N CB 1.337 39.894 38.487 0.116 0.000 1.192 214 N HN -0.050 nan 8.380 nan 0.000 0.503 215 K N 0.019 120.455 120.400 0.060 0.000 2.362 215 K HA -0.029 4.299 4.320 0.013 0.000 0.200 215 K C 1.842 178.479 176.600 0.061 0.000 1.046 215 K CA 0.826 57.145 56.287 0.054 0.000 0.952 215 K CB 0.210 32.731 32.500 0.036 0.000 0.753 215 K HN 0.322 nan 8.250 nan 0.000 0.466 216 G N 0.792 109.631 108.800 0.065 0.000 2.712 216 G HA2 -0.074 3.894 3.960 0.013 0.000 0.212 216 G HA3 -0.074 3.894 3.960 0.013 0.000 0.212 216 G C 0.240 175.193 174.900 0.088 0.000 1.142 216 G CA -0.260 44.880 45.100 0.066 0.000 0.789 216 G HN 0.105 nan 8.290 nan 0.000 0.535 217 L N 2.771 124.064 121.223 0.117 0.000 2.433 217 L HA 0.331 4.679 4.340 0.013 0.000 0.275 217 L C 0.303 177.286 176.870 0.187 0.000 1.128 217 L CA -0.204 54.735 54.840 0.164 0.000 0.875 217 L CB 0.193 42.372 42.059 0.199 0.000 1.171 217 L HN -0.119 nan 8.230 nan 0.000 0.463 218 T N 4.744 119.395 114.554 0.162 0.000 2.871 218 T HA 0.308 4.666 4.350 0.013 0.000 0.296 218 T C -0.295 174.474 174.700 0.115 0.000 0.998 218 T CA 0.205 62.375 62.100 0.117 0.000 1.162 218 T CB 0.478 69.403 68.868 0.095 0.000 0.947 218 T HN 0.540 nan 8.240 nan 0.000 0.536 219 V N 3.694 123.604 119.914 -0.007 0.000 2.932 219 V HA 0.524 4.652 4.120 0.013 0.000 0.307 219 V C -1.594 174.394 176.094 -0.176 0.000 1.147 219 V CA -0.680 61.489 62.300 -0.217 0.000 0.951 219 V CB 2.444 34.104 31.823 -0.272 0.000 1.031 219 V HN 0.950 nan 8.190 nan 0.000 0.426 220 Q N 3.910 123.567 119.800 -0.237 0.000 2.413 220 Q HA 0.582 4.930 4.340 0.013 0.000 0.276 220 Q C -1.137 174.776 176.000 -0.145 0.000 1.099 220 Q CA -0.819 54.902 55.803 -0.136 0.000 0.814 220 Q CB 2.446 31.134 28.738 -0.083 0.000 1.379 220 Q HN 0.760 nan 8.270 nan 0.000 0.436 221 N N 1.137 119.787 118.700 -0.082 0.000 2.466 221 N HA 0.456 5.205 4.740 0.013 0.000 0.294 221 N C -0.104 175.390 175.510 -0.028 0.000 1.129 221 N CA -0.083 52.935 53.050 -0.053 0.000 0.931 221 N CB 1.445 39.911 38.487 -0.035 0.000 1.193 221 N HN 0.553 nan 8.380 nan 0.000 0.500 222 I N -0.670 119.894 120.570 -0.011 0.000 4.338 222 I HA 0.218 4.396 4.170 0.013 0.000 0.329 222 I C 1.310 177.430 176.117 0.005 0.000 1.378 222 I CA -0.196 61.102 61.300 -0.002 0.000 1.170 222 I CB 0.663 38.664 38.000 0.002 0.000 1.206 222 I HN 0.396 nan 8.210 nan 0.000 0.432 223 G N 0.726 109.532 108.800 0.011 0.000 2.531 223 G HA2 0.528 4.496 3.960 0.013 0.000 0.253 223 G HA3 0.528 4.496 3.960 0.013 0.000 0.253 223 G C -0.216 174.691 174.900 0.010 0.000 1.439 223 G CA -0.101 45.010 45.100 0.018 0.000 1.056 223 G HN 0.129 nan 8.290 nan 0.000 0.555 228 E N 0.404 120.646 120.200 0.069 0.000 2.729 228 E HA 0.180 4.538 4.350 0.013 0.000 0.246 228 E C -0.382 176.323 176.600 0.174 0.000 0.984 228 E CA 0.687 57.137 56.400 0.083 0.000 0.951 228 E CB 0.547 30.280 29.700 0.055 0.000 0.914 228 E HN 0.511 nan 8.360 nan 0.000 0.509 229 L N 4.274 125.576 121.223 0.131 0.000 2.342 229 L HA 0.331 4.679 4.340 0.013 0.000 0.276 229 L C -0.869 176.069 176.870 0.115 0.000 0.997 229 L CA -0.255 54.694 54.840 0.181 0.000 0.838 229 L CB 0.769 42.872 42.059 0.073 0.000 1.224 229 L HN 0.395 nan 8.230 nan 0.000 0.416 230 R N 5.798 126.404 120.500 0.177 0.000 2.393 230 R HA 0.639 4.987 4.340 0.013 0.000 0.310 230 R C -1.021 175.212 176.300 -0.111 0.000 0.968 230 R CA -0.871 55.182 56.100 -0.079 0.000 0.867 230 R CB 1.839 32.010 30.300 -0.216 0.000 1.124 230 R HN 0.425 nan 8.270 nan 0.000 0.450 231 I N 3.755 124.161 120.570 -0.275 0.000 2.378 231 I HA 0.308 4.487 4.170 0.013 0.000 0.291 231 I C -0.616 175.272 176.117 -0.381 0.000 0.992 231 I CA -0.720 60.486 61.300 -0.157 0.000 1.154 231 I CB 1.208 39.185 38.000 -0.039 0.000 1.315 231 I HN 0.527 nan 8.210 nan 0.000 0.448 232 F N 7.205 127.221 119.950 0.111 0.000 2.366 232 F HA 0.382 4.918 4.527 0.014 0.000 0.366 232 F C -1.580 174.284 175.800 0.106 0.000 1.096 232 F CA -1.750 56.312 58.000 0.102 0.000 1.060 232 F CB 1.121 40.187 39.000 0.111 0.000 1.282 232 F HN 0.306 nan 8.300 nan 0.000 0.450 233 P HA -0.185 nan 4.420 nan 0.000 0.217 233 P C 1.394 178.800 177.300 0.176 0.000 1.148 233 P CA 1.514 64.712 63.100 0.162 0.000 0.828 233 P CB 0.172 31.938 31.700 0.110 0.000 0.783 234 S N -2.008 113.811 115.700 0.199 0.000 2.593 234 S HA 0.093 4.572 4.470 0.013 0.000 0.217 234 S C 0.696 175.397 174.600 0.169 0.000 0.966 234 S CA 0.137 58.434 58.200 0.162 0.000 0.914 234 S CB -0.751 62.537 63.200 0.148 0.000 0.776 234 S HN 0.053 nan 8.310 nan 0.000 0.523 235 L N 1.717 123.068 121.223 0.214 0.000 2.529 235 L HA 0.388 4.736 4.340 0.013 0.000 0.246 235 L C -2.049 174.951 176.870 0.218 0.000 1.394 235 L CA -1.921 53.030 54.840 0.185 0.000 0.906 235 L CB 1.580 43.713 42.059 0.123 0.000 1.170 235 L HN -0.031 nan 8.230 nan 0.000 0.501 236 P HA -0.196 nan 4.420 nan 0.000 0.216 236 P C 1.609 179.025 177.300 0.193 0.000 1.150 236 P CA 1.381 64.660 63.100 0.298 0.000 0.843 236 P CB 0.487 32.379 31.700 0.319 0.000 0.787 237 L N -1.593 119.708 121.223 0.129 0.000 2.291 237 L HA -0.052 4.296 4.340 0.013 0.000 0.214 237 L C 2.637 179.636 176.870 0.215 0.000 1.120 237 L CA 0.605 55.508 54.840 0.105 0.000 0.799 237 L CB -0.596 41.513 42.059 0.083 0.000 0.925 237 L HN -0.039 nan 8.230 nan 0.000 0.446 238 L N -0.171 121.171 121.223 0.199 0.000 2.093 238 L HA -0.184 4.164 4.340 0.013 0.000 0.208 238 L C 2.245 179.259 176.870 0.240 0.000 1.085 238 L CA 0.923 55.901 54.840 0.229 0.000 0.755 238 L CB -0.247 41.942 42.059 0.216 0.000 0.904 238 L HN 0.394 nan 8.230 nan 0.000 0.435 239 N N -0.189 118.637 118.700 0.210 0.000 2.166 239 N HA -0.243 4.505 4.740 0.013 0.000 0.186 239 N C 1.647 177.132 175.510 -0.041 0.000 1.019 239 N CA 1.292 54.433 53.050 0.153 0.000 0.856 239 N CB -0.537 38.096 38.487 0.244 0.000 0.993 239 N HN 0.266 nan 8.380 nan 0.000 0.426 240 F N 1.988 121.641 119.950 -0.495 0.000 2.091 240 F HA -0.128 4.406 4.527 0.013 0.000 0.299 240 F C 2.106 177.758 175.800 -0.247 0.000 1.103 240 F CA 1.236 58.844 58.000 -0.654 0.000 1.228 240 F CB -0.401 38.125 39.000 -0.789 0.000 0.984 240 F HN -0.091 nan 8.300 nan 0.000 0.477 241 I N -0.330 120.175 120.570 -0.108 0.000 2.163 241 I HA -0.360 3.818 4.170 0.013 0.000 0.243 241 I C 2.489 178.423 176.117 -0.305 0.000 1.085 241 I CA 1.612 62.785 61.300 -0.211 0.000 1.347 241 I CB -0.842 37.141 38.000 -0.028 0.000 1.044 241 I HN 0.107 nan 8.210 nan 0.000 0.408 242 S N 0.581 116.171 115.700 -0.183 0.000 2.359 242 S HA -0.173 4.305 4.470 0.013 0.000 0.224 242 S C 1.979 176.409 174.600 -0.283 0.000 1.035 242 S CA 1.410 59.426 58.200 -0.307 0.000 1.018 242 S CB -0.212 62.988 63.200 -0.001 0.000 0.876 242 S HN 0.330 nan 8.310 nan 0.000 0.448 243 M N 0.531 120.003 119.600 -0.212 0.000 2.254 243 M HA 0.088 4.576 4.480 0.013 0.000 0.265 243 M C 2.176 178.332 176.300 -0.241 0.000 1.066 243 M CA 0.826 56.020 55.300 -0.177 0.000 1.123 243 M CB -1.464 31.081 32.600 -0.091 0.000 1.388 243 M HN 0.296 nan 8.290 nan 0.000 0.425 244 L N 1.032 122.009 121.223 -0.410 0.000 2.017 244 L HA -0.135 4.213 4.340 0.013 0.000 0.208 244 L C 2.188 178.929 176.870 -0.214 0.000 1.073 244 L CA 1.736 56.361 54.840 -0.358 0.000 0.745 244 L CB -0.873 40.835 42.059 -0.585 0.000 0.894 244 L HN 0.202 nan 8.230 nan 0.000 0.432 245 L N -1.309 119.734 121.223 -0.301 0.000 2.042 245 L HA -0.272 4.076 4.340 0.013 0.000 0.210 245 L C 2.599 179.345 176.870 -0.207 0.000 1.076 245 L CA 1.350 56.015 54.840 -0.291 0.000 0.749 245 L CB -0.565 41.245 42.059 -0.416 0.000 0.893 245 L HN 0.345 nan 8.230 nan 0.000 0.432 246 L N -0.417 120.700 121.223 -0.178 0.000 2.012 246 L HA -0.240 4.109 4.340 0.013 0.000 0.210 246 L C 2.913 179.762 176.870 -0.036 0.000 1.073 246 L CA 1.925 56.706 54.840 -0.098 0.000 0.748 246 L CB -0.490 41.524 42.059 -0.075 0.000 0.891 246 L HN 0.453 nan 8.230 nan 0.000 0.431 247 S N -1.215 114.493 115.700 0.013 0.000 2.402 247 S HA -0.137 4.341 4.470 0.013 0.000 0.229 247 S C 1.902 176.640 174.600 0.230 0.000 1.021 247 S CA 1.001 59.298 58.200 0.162 0.000 0.974 247 S CB -0.662 62.660 63.200 0.203 0.000 0.800 247 S HN 0.180 nan 8.310 nan 0.000 0.484 248 V N 2.121 122.073 119.914 0.065 0.000 2.380 248 V HA -0.212 3.916 4.120 0.013 0.000 0.251 248 V C 2.985 178.974 176.094 -0.175 0.000 1.063 248 V CA 2.035 64.195 62.300 -0.234 0.000 1.055 248 V CB -0.785 30.751 31.823 -0.479 0.000 0.657 248 V HN 0.533 nan 8.190 nan 0.000 0.455 249 Q N 0.041 119.787 119.800 -0.091 0.000 2.014 249 Q HA -0.144 4.204 4.340 0.013 0.000 0.207 249 Q C 1.311 177.295 176.000 -0.025 0.000 0.993 249 Q CA 1.341 57.112 55.803 -0.053 0.000 0.850 249 Q CB -0.282 28.433 28.738 -0.039 0.000 0.916 249 Q HN 0.386 nan 8.270 nan 0.000 0.417 250 K N 0.943 121.350 120.400 0.013 0.000 2.414 250 K HA 0.285 4.613 4.320 0.013 0.000 0.251 250 K C -0.275 176.381 176.600 0.094 0.000 1.037 250 K CA -0.224 56.083 56.287 0.035 0.000 0.980 250 K CB 1.166 33.691 32.500 0.040 0.000 1.280 250 K HN 0.198 nan 8.250 nan 0.000 0.451 251 G N 1.964 110.784 108.800 0.033 0.000 3.180 251 G HA2 -0.088 3.880 3.960 0.013 0.000 0.252 251 G HA3 -0.088 3.880 3.960 0.013 0.000 0.252 251 G C 0.359 175.458 174.900 0.331 0.000 0.871 251 G CA 0.022 45.148 45.100 0.042 0.000 1.979 251 G HN 0.387 nan 8.290 nan 0.000 0.624 252 S N 1.224 117.138 115.700 0.356 0.000 2.465 252 S HA 0.287 4.765 4.470 0.013 0.000 0.280 252 S C -0.583 174.199 174.600 0.304 0.000 1.232 252 S CA -1.283 57.073 58.200 0.260 0.000 1.066 252 S CB 1.300 64.594 63.200 0.155 0.000 0.929 252 S HN 0.176 nan 8.310 nan 0.000 0.494 253 P HA -0.091 nan 4.420 nan 0.000 0.218 253 P C 0.816 178.155 177.300 0.065 0.000 1.148 253 P CA 0.940 64.126 63.100 0.144 0.000 0.822 253 P CB 0.083 31.861 31.700 0.131 0.000 0.784 254 D N -0.552 119.889 120.400 0.067 0.000 2.133 254 D HA -0.152 4.496 4.640 0.013 0.000 0.195 254 D C 2.060 178.366 176.300 0.010 0.000 0.997 254 D CA 1.040 55.064 54.000 0.039 0.000 0.840 254 D CB -0.807 40.018 40.800 0.041 0.000 0.947 254 D HN 0.189 nan 8.370 nan 0.000 0.452 255 L N -0.385 120.843 121.223 0.009 0.000 1.989 255 L HA -0.182 4.166 4.340 0.013 0.000 0.211 255 L C 2.391 179.187 176.870 -0.123 0.000 1.071 255 L CA 0.976 55.800 54.840 -0.026 0.000 0.749 255 L CB -0.349 41.731 42.059 0.034 0.000 0.890 255 L HN -0.025 nan 8.230 nan 0.000 0.431 256 F N 0.426 120.105 119.950 -0.453 0.000 2.134 256 F HA -0.196 4.339 4.527 0.013 0.000 0.299 256 F C 2.696 178.367 175.800 -0.216 0.000 1.097 256 F CA 1.456 59.113 58.000 -0.572 0.000 1.264 256 F CB -0.135 38.200 39.000 -1.109 0.000 1.001 256 F HN -0.127 nan 8.300 nan 0.000 0.479 257 R N -0.236 120.234 120.500 -0.049 0.000 2.075 257 R HA -0.197 4.151 4.340 0.013 0.000 0.232 257 R C 2.344 178.598 176.300 -0.077 0.000 1.126 257 R CA 1.637 57.717 56.100 -0.033 0.000 0.963 257 R CB -0.700 29.625 30.300 0.041 0.000 0.858 257 R HN 0.433 nan 8.270 nan 0.000 0.435 258 Q N 0.542 120.307 119.800 -0.058 0.000 2.124 258 Q HA -0.174 4.174 4.340 0.013 0.000 0.202 258 Q C 1.948 177.935 176.000 -0.022 0.000 0.977 258 Q CA 1.123 56.904 55.803 -0.037 0.000 0.850 258 Q CB 0.101 28.827 28.738 -0.020 0.000 0.901 258 Q HN 0.142 nan 8.270 nan 0.000 0.429 259 L N 1.218 122.419 121.223 -0.036 0.000 2.017 259 L HA -0.183 4.165 4.340 0.013 0.000 0.208 259 L C 2.210 179.219 176.870 0.231 0.000 1.073 259 L CA 1.796 56.710 54.840 0.123 0.000 0.745 259 L CB -0.554 41.477 42.059 -0.047 0.000 0.894 259 L HN 0.102 nan 8.230 nan 0.000 0.432 260 K N -1.147 119.237 120.400 -0.028 0.000 2.103 260 K HA -0.167 4.161 4.320 0.013 0.000 0.207 260 K C 2.329 178.918 176.600 -0.019 0.000 1.048 260 K CA 1.540 57.795 56.287 -0.053 0.000 0.930 260 K CB -0.394 31.976 32.500 -0.217 0.000 0.716 260 K HN 0.382 nan 8.250 nan 0.000 0.444 261 S N 1.312 116.994 115.700 -0.030 0.000 2.345 261 S HA -0.167 4.311 4.470 0.013 0.000 0.220 261 S C 2.045 176.610 174.600 -0.060 0.000 1.031 261 S CA 1.528 59.706 58.200 -0.037 0.000 0.996 261 S CB -0.071 63.107 63.200 -0.037 0.000 0.882 261 S HN 0.283 nan 8.310 nan 0.000 0.445 262 K N -0.917 119.438 120.400 -0.075 0.000 2.103 262 K HA -0.131 4.197 4.320 0.013 0.000 0.207 262 K C 0.785 177.165 176.600 -0.367 0.000 1.048 262 K CA 1.638 57.784 56.287 -0.235 0.000 0.930 262 K CB -0.234 32.081 32.500 -0.308 0.000 0.716 262 K HN 0.570 nan 8.250 nan 0.000 0.444 263 Y N 0.434 120.717 120.300 -0.028 0.000 2.607 263 Y HA 0.164 4.723 4.550 0.014 0.000 0.266 263 Y C 1.584 177.389 175.900 -0.159 0.000 1.178 263 Y CA -0.316 57.733 58.100 -0.085 0.000 1.226 263 Y CB 0.378 38.776 38.460 -0.103 0.000 1.144 263 Y HN 0.204 nan 8.280 nan 0.000 0.528 264 E N 1.102 121.280 120.200 -0.037 0.000 2.070 264 E HA -0.297 4.061 4.350 0.013 0.000 0.197 264 E C 2.303 178.857 176.600 -0.077 0.000 1.004 264 E CA 1.599 57.960 56.400 -0.065 0.000 0.805 264 E CB 0.057 29.723 29.700 -0.056 0.000 0.744 264 E HN 0.482 nan 8.360 nan 0.000 0.451 265 A N 1.374 124.153 122.820 -0.068 0.000 1.902 265 A HA -0.221 4.107 4.320 0.013 0.000 0.217 265 A C 1.910 179.445 177.584 -0.082 0.000 1.181 265 A CA 1.720 53.716 52.037 -0.069 0.000 0.623 265 A CB -0.691 18.274 19.000 -0.058 0.000 0.818 265 A HN 0.366 nan 8.150 nan 0.000 0.443 266 N N 0.136 118.798 118.700 -0.064 0.000 2.120 266 N HA -0.105 4.643 4.740 0.013 0.000 0.188 266 N C 1.741 177.131 175.510 -0.200 0.000 1.024 266 N CA 1.534 54.533 53.050 -0.085 0.000 0.852 266 N CB -0.359 38.136 38.487 0.014 0.000 1.003 266 N HN 0.459 nan 8.380 nan 0.000 0.424 267 L N 1.281 122.362 121.223 -0.237 0.000 2.093 267 L HA -0.102 4.246 4.340 0.013 0.000 0.208 267 L C 1.866 178.576 176.870 -0.268 0.000 1.085 267 L CA 0.776 55.408 54.840 -0.346 0.000 0.755 267 L CB -0.417 41.441 42.059 -0.334 0.000 0.904 267 L HN 0.083 nan 8.230 nan 0.000 0.435 268 N N 0.292 118.886 118.700 -0.178 0.000 2.223 268 N HA -0.182 4.566 4.740 0.013 0.000 0.185 268 N C 1.592 177.016 175.510 -0.145 0.000 1.016 268 N CA 1.052 54.021 53.050 -0.136 0.000 0.863 268 N CB -0.119 38.311 38.487 -0.095 0.000 0.983 268 N HN 0.416 nan 8.380 nan 0.000 0.429 269 E N -0.299 119.804 120.200 -0.161 0.000 2.409 269 E HA -0.084 4.274 4.350 0.013 0.000 0.198 269 E C 0.797 177.282 176.600 -0.191 0.000 1.024 269 E CA 0.250 56.558 56.400 -0.153 0.000 0.861 269 E CB 0.068 29.684 29.700 -0.140 0.000 0.788 269 E HN 0.161 nan 8.360 nan 0.000 0.521 270 L N 0.756 121.817 121.223 -0.270 0.000 2.554 270 L HA 0.006 4.354 4.340 0.013 0.000 0.226 270 L C 0.124 176.860 176.870 -0.225 0.000 1.137 270 L CA 0.573 55.210 54.840 -0.339 0.000 0.863 270 L CB -0.640 41.060 42.059 -0.597 0.000 0.985 270 L HN 0.064 nan 8.230 nan 0.000 0.451 271 N N 0.738 119.341 118.700 -0.162 0.000 2.716 271 N HA -0.233 4.515 4.740 0.013 0.000 0.250 271 N C 1.232 176.691 175.510 -0.086 0.000 1.033 271 N CA 1.070 54.057 53.050 -0.105 0.000 0.727 271 N CB -1.436 37.001 38.487 -0.084 0.000 0.950 271 N HN 0.520 nan 8.380 nan 0.000 0.541 272 G N -0.744 108.001 108.800 -0.093 0.000 2.175 272 G HA2 -0.371 3.597 3.960 0.013 0.000 0.244 272 G HA3 -0.371 3.597 3.960 0.013 0.000 0.244 272 G C 0.965 175.862 174.900 -0.005 0.000 0.982 272 G CA 0.446 45.523 45.100 -0.039 0.000 0.641 272 G HN 0.708 nan 8.290 nan 0.000 0.527 273 I N -3.911 116.631 120.570 -0.047 0.000 2.756 273 I HA 0.127 4.305 4.170 0.013 0.000 0.262 273 I C 1.803 178.080 176.117 0.266 0.000 1.225 273 I CA 0.863 62.192 61.300 0.048 0.000 1.472 273 I CB -0.272 37.728 38.000 0.001 0.000 1.094 273 I HN 0.166 nan 8.210 nan 0.000 0.454 274 W N 1.572 122.854 121.300 -0.031 0.000 3.220 274 W HA 0.235 4.902 4.660 0.012 0.000 0.328 274 W C 1.575 178.113 176.519 0.031 0.000 1.205 274 W CA -0.780 56.564 57.345 -0.002 0.000 1.773 274 W CB -0.676 28.782 29.460 -0.003 0.000 1.086 274 W HN 0.158 nan 8.180 nan 0.000 0.622 275 D N -0.038 120.490 120.400 0.214 0.000 2.084 275 D HA -0.140 4.508 4.640 0.013 0.000 0.194 275 D C 1.982 178.369 176.300 0.145 0.000 0.990 275 D CA 2.093 56.186 54.000 0.156 0.000 0.826 275 D CB -0.574 40.280 40.800 0.090 0.000 0.971 275 D HN -0.035 nan 8.370 nan 0.000 0.453 276 T N 0.667 115.290 114.554 0.115 0.000 2.777 276 T HA -0.075 4.283 4.350 0.013 0.000 0.266 276 T C 1.989 176.746 174.700 0.094 0.000 1.040 276 T CA 1.380 63.533 62.100 0.088 0.000 1.141 276 T CB -0.292 68.614 68.868 0.062 0.000 0.868 276 T HN 0.179 nan 8.240 nan 0.000 0.444 277 A N 1.338 124.219 122.820 0.103 0.000 1.883 277 A HA -0.028 4.300 4.320 0.013 0.000 0.217 277 A C 2.296 179.961 177.584 0.134 0.000 1.186 277 A CA 1.321 53.408 52.037 0.084 0.000 0.624 277 A CB -0.884 18.134 19.000 0.030 0.000 0.822 277 A HN 0.474 nan 8.150 nan 0.000 0.444 278 L N -1.029 120.321 121.223 0.211 0.000 2.093 278 L HA -0.168 4.180 4.340 0.013 0.000 0.208 278 L C 2.611 179.642 176.870 0.268 0.000 1.085 278 L CA 1.391 56.429 54.840 0.329 0.000 0.755 278 L CB -0.541 41.784 42.059 0.443 0.000 0.904 278 L HN 0.480 nan 8.230 nan 0.000 0.435 279 E N 0.203 120.516 120.200 0.188 0.000 2.058 279 E HA -0.236 4.122 4.350 0.013 0.000 0.194 279 E C 2.345 178.978 176.600 0.055 0.000 0.997 279 E CA 1.167 57.635 56.400 0.113 0.000 0.801 279 E CB -0.106 29.649 29.700 0.092 0.000 0.746 279 E HN 0.434 nan 8.360 nan 0.000 0.450 280 L N 0.559 121.818 121.223 0.060 0.000 2.056 280 L HA -0.179 4.169 4.340 0.013 0.000 0.207 280 L C 2.410 179.302 176.870 0.035 0.000 1.078 280 L CA 0.799 55.657 54.840 0.030 0.000 0.749 280 L CB -0.230 41.847 42.059 0.029 0.000 0.901 280 L HN 0.180 nan 8.230 nan 0.000 0.433 281 I N -0.315 120.317 120.570 0.103 0.000 2.179 281 I HA -0.299 3.879 4.170 0.013 0.000 0.242 281 I C 2.780 178.970 176.117 0.121 0.000 1.088 281 I CA 1.197 62.623 61.300 0.210 0.000 1.357 281 I CB -0.427 37.720 38.000 0.246 0.000 1.051 281 I HN 0.203 nan 8.210 nan 0.000 0.409 282 A N 0.134 122.863 122.820 -0.151 0.000 1.908 282 A HA -0.293 4.035 4.320 0.013 0.000 0.218 282 A C 2.306 179.829 177.584 -0.101 0.000 1.181 282 A CA 2.119 53.913 52.037 -0.405 0.000 0.627 282 A CB -0.666 17.935 19.000 -0.665 0.000 0.818 282 A HN 0.518 nan 8.150 nan 0.000 0.445 283 E N -0.974 119.181 120.200 -0.075 0.000 2.047 283 E HA -0.197 4.161 4.350 0.013 0.000 0.191 283 E C 2.073 178.593 176.600 -0.133 0.000 0.987 283 E CA 1.343 57.700 56.400 -0.072 0.000 0.799 283 E CB -0.202 29.464 29.700 -0.057 0.000 0.752 283 E HN 0.645 nan 8.360 nan 0.000 0.449 284 M N -0.695 118.786 119.600 -0.200 0.000 2.132 284 M HA -0.175 4.313 4.480 0.013 0.000 0.263 284 M C 1.064 176.974 176.300 -0.651 0.000 1.065 284 M CA 1.613 56.642 55.300 -0.452 0.000 1.122 284 M CB 0.109 32.337 32.600 -0.620 0.000 1.365 284 M HN 0.181 nan 8.290 nan 0.000 0.411 285 Y N -2.503 117.603 120.300 -0.323 0.000 2.462 285 Y HA 0.161 4.719 4.550 0.013 0.000 0.253 285 Y C 0.789 176.185 175.900 -0.840 0.000 1.095 285 Y CA 0.181 57.896 58.100 -0.641 0.000 1.283 285 Y CB 0.504 38.411 38.460 -0.921 0.000 1.138 285 Y HN 0.124 nan 8.280 nan 0.000 0.522 286 F N -1.537 118.390 119.950 -0.039 0.000 2.798 286 F HA 0.431 4.966 4.527 0.013 0.000 0.328 286 F C 1.658 177.419 175.800 -0.065 0.000 1.098 286 F CA 0.026 57.993 58.000 -0.056 0.000 1.172 286 F CB 0.636 39.561 39.000 -0.125 0.000 1.072 286 F HN -0.049 nan 8.300 nan 0.000 0.555 287 G N 1.706 110.520 108.800 0.024 0.000 2.168 287 G HA2 -0.334 3.634 3.960 0.013 0.000 0.257 287 G HA3 -0.334 3.634 3.960 0.013 0.000 0.257 287 G C 0.193 175.104 174.900 0.018 0.000 0.997 287 G CA 0.112 45.212 45.100 0.001 0.000 0.708 287 G HN 0.355 nan 8.290 nan 0.000 0.520 288 I N 1.555 122.138 120.570 0.023 0.000 2.322 288 I HA 0.162 4.340 4.170 0.013 0.000 0.292 288 I C 0.741 176.856 176.117 -0.002 0.000 1.060 288 I CA -0.641 60.667 61.300 0.014 0.000 1.309 288 I CB 0.786 38.787 38.000 0.002 0.000 1.415 288 I HN 0.079 nan 8.210 nan 0.000 0.492 289 Q N 6.443 126.246 119.800 0.006 0.000 2.361 289 Q HA 0.156 4.504 4.340 0.013 0.000 0.276 289 Q C -0.061 175.945 176.000 0.011 0.000 1.022 289 Q CA 0.015 55.819 55.803 0.001 0.000 0.898 289 Q CB 0.530 29.270 28.738 0.004 0.000 1.246 289 Q HN 0.515 nan 8.270 nan 0.000 0.410 290 R N 2.769 123.273 120.500 0.007 0.000 2.449 290 R HA 0.148 4.496 4.340 0.013 0.000 0.296 290 R C -1.885 174.428 176.300 0.022 0.000 1.047 290 R CA -1.171 54.940 56.100 0.018 0.000 1.018 290 R CB -0.524 29.785 30.300 0.014 0.000 0.962 290 R HN 0.356 nan 8.270 nan 0.000 0.428 291 P HA 0.008 nan 4.420 nan 0.000 0.269 291 P C -0.577 176.736 177.300 0.021 0.000 1.215 291 P CA -0.182 62.935 63.100 0.028 0.000 0.780 291 P CB 0.542 32.264 31.700 0.036 0.000 0.898 292 R N 1.156 121.666 120.500 0.017 0.000 2.640 292 R HA 0.022 4.371 4.340 0.013 0.000 0.270 292 R C 0.774 177.083 176.300 0.014 0.000 1.024 292 R CA -0.007 56.100 56.100 0.012 0.000 1.085 292 R CB -0.083 30.222 30.300 0.009 0.000 0.963 292 R HN 0.526 nan 8.270 nan 0.000 0.426 293 Q N 1.927 121.734 119.800 0.011 0.000 2.286 293 Q HA 0.073 4.421 4.340 0.013 0.000 0.267 293 Q C -0.469 175.537 176.000 0.010 0.000 1.028 293 Q CA -0.181 55.630 55.803 0.012 0.000 0.901 293 Q CB 1.327 30.071 28.738 0.011 0.000 1.183 293 Q HN 0.476 nan 8.270 nan 0.000 0.392 294 S N 3.508 119.215 115.700 0.012 0.000 2.525 294 S HA -0.025 4.453 4.470 0.013 0.000 0.285 294 S C -0.146 174.458 174.600 0.007 0.000 1.283 294 S CA -0.393 57.812 58.200 0.009 0.000 1.072 294 S CB 0.114 63.321 63.200 0.010 0.000 0.867 294 S HN 0.810 nan 8.310 nan 0.000 0.492 295 N N 5.880 124.583 118.700 0.004 0.000 2.707 295 N HA 0.304 5.052 4.740 0.013 0.000 0.235 295 N C -2.175 173.337 175.510 0.003 0.000 1.028 295 N CA -2.059 50.992 53.050 0.002 0.000 0.906 295 N CB 1.423 39.910 38.487 -0.001 0.000 1.131 295 N HN 0.361 nan 8.380 nan 0.000 0.509 296 P HA -0.136 nan 4.420 nan 0.000 0.216 296 P C 1.640 178.944 177.300 0.006 0.000 1.150 296 P CA 0.963 64.067 63.100 0.005 0.000 0.843 296 P CB 0.533 32.235 31.700 0.004 0.000 0.787 297 L N -1.935 119.290 121.223 0.004 0.000 2.017 297 L HA -0.179 4.169 4.340 0.013 0.000 0.208 297 L C 2.298 179.170 176.870 0.003 0.000 1.073 297 L CA 1.195 56.038 54.840 0.004 0.000 0.745 297 L CB -0.971 41.089 42.059 0.002 0.000 0.894 297 L HN -0.032 nan 8.230 nan 0.000 0.432 298 L N -0.278 120.944 121.223 -0.001 0.000 2.131 298 L HA -0.225 4.123 4.340 0.013 0.000 0.210 298 L C 2.129 179.000 176.870 0.002 0.000 1.092 298 L CA 1.578 56.415 54.840 -0.005 0.000 0.759 298 L CB -0.764 41.289 42.059 -0.011 0.000 0.903 298 L HN 0.236 nan 8.230 nan 0.000 0.435 299 D N -1.107 119.297 120.400 0.007 0.000 2.092 299 D HA -0.258 4.390 4.640 0.013 0.000 0.193 299 D C 2.225 178.536 176.300 0.019 0.000 0.994 299 D CA 1.421 55.428 54.000 0.012 0.000 0.828 299 D CB -0.175 40.631 40.800 0.010 0.000 0.963 299 D HN 0.290 nan 8.370 nan 0.000 0.450 300 M N -0.434 119.176 119.600 0.018 0.000 2.254 300 M HA -0.068 4.420 4.480 0.013 0.000 0.265 300 M C 2.050 178.371 176.300 0.035 0.000 1.066 300 M CA 0.822 56.136 55.300 0.023 0.000 1.123 300 M CB 0.111 32.722 32.600 0.018 0.000 1.388 300 M HN -0.020 nan 8.290 nan 0.000 0.425 301 M N -0.649 118.970 119.600 0.031 0.000 2.074 301 M HA -0.087 4.401 4.480 0.013 0.000 0.259 301 M C 2.104 178.448 176.300 0.073 0.000 1.079 301 M CA 1.963 57.289 55.300 0.043 0.000 1.119 301 M CB -0.883 31.724 32.600 0.012 0.000 1.297 301 M HN 0.423 nan 8.290 nan 0.000 0.416 302 G N -0.891 107.934 108.800 0.040 0.000 2.479 302 G HA2 -0.234 3.735 3.960 0.013 0.000 0.220 302 G HA3 -0.234 3.735 3.960 0.013 0.000 0.220 302 G C 1.552 176.522 174.900 0.118 0.000 1.115 302 G CA 1.342 46.478 45.100 0.060 0.000 0.757 302 G HN 0.512 nan 8.290 nan 0.000 0.560 303 S N 0.105 115.855 115.700 0.084 0.000 2.335 303 S HA -0.076 4.402 4.470 0.013 0.000 0.217 303 S C 2.292 176.941 174.600 0.081 0.000 1.032 303 S CA 1.269 59.511 58.200 0.071 0.000 0.985 303 S CB -0.333 62.893 63.200 0.044 0.000 0.896 303 S HN 0.242 nan 8.310 nan 0.000 0.445 304 L N 0.591 121.864 121.223 0.084 0.000 2.353 304 L HA 0.144 4.493 4.340 0.013 0.000 0.220 304 L C 1.562 178.484 176.870 0.086 0.000 1.133 304 L CA 1.378 56.259 54.840 0.069 0.000 0.798 304 L CB -0.776 41.320 42.059 0.062 0.000 0.922 304 L HN 0.468 nan 8.230 nan 0.000 0.445 305 F N -0.092 119.858 119.950 0.001 0.000 2.017 305 F HA 0.291 4.826 4.527 0.014 0.000 0.289 305 F C 1.813 177.613 175.800 0.001 0.000 1.233 305 F CA 0.925 58.925 58.000 0.001 0.000 1.140 305 F CB -1.046 37.955 39.000 0.001 0.000 0.987 305 F HN 0.021 nan 8.300 nan 0.000 0.489 309 G N -1.774 107.028 108.800 0.004 0.000 2.329 309 G HA2 0.603 4.571 3.960 0.013 0.000 0.308 309 G HA3 0.603 4.571 3.960 0.013 0.000 0.308 309 G C -0.081 174.821 174.900 0.004 0.000 1.587 309 G CA 0.330 45.433 45.100 0.004 0.000 0.978 309 G HN 1.708 nan 8.290 nan 0.000 0.685 316 A N 1.734 124.558 122.820 0.006 0.000 2.272 316 A HA 0.092 4.420 4.320 0.013 0.000 0.213 316 A C 1.101 178.689 177.584 0.007 0.000 1.183 316 A CA 1.231 53.272 52.037 0.006 0.000 0.719 316 A CB -0.663 18.340 19.000 0.005 0.000 0.771 316 A HN 1.052 nan 8.150 nan 0.000 0.484 317 L N 0.911 122.138 121.223 0.008 0.000 3.053 317 L HA 0.009 4.357 4.340 0.013 0.000 0.244 317 L C 0.560 177.435 176.870 0.009 0.000 1.430 317 L CA 0.064 54.910 54.840 0.009 0.000 1.143 317 L CB -0.690 41.374 42.059 0.009 0.000 1.539 317 L HN 0.341 nan 8.230 nan 0.000 0.442 318 R N 0.102 120.607 120.500 0.008 0.000 2.668 318 R HA 0.452 4.800 4.340 0.013 0.000 0.279 318 R C 0.096 176.401 176.300 0.007 0.000 0.976 318 R CA -1.033 55.072 56.100 0.008 0.000 0.978 318 R CB 1.469 31.773 30.300 0.007 0.000 1.133 318 R HN 0.165 nan 8.270 nan 0.000 0.484 319 R N 2.146 122.651 120.500 0.007 0.000 2.623 319 R HA 0.080 4.428 4.340 0.013 0.000 0.271 319 R C -0.274 176.029 176.300 0.005 0.000 1.043 319 R CA -0.014 56.090 56.100 0.007 0.000 1.083 319 R CB 0.428 30.732 30.300 0.006 0.000 0.974 319 R HN 0.554 nan 8.270 nan 0.000 0.436 320 I N 4.940 125.513 120.570 0.005 0.000 2.363 320 I HA -0.003 4.175 4.170 0.013 0.000 0.292 320 I C 0.030 176.149 176.117 0.003 0.000 1.075 320 I CA -0.135 61.167 61.300 0.004 0.000 1.333 320 I CB 0.745 38.747 38.000 0.004 0.000 1.415 320 I HN 0.502 nan 8.210 nan 0.000 0.502 321 D N 4.760 125.161 120.400 0.002 0.000 2.362 321 D HA 0.241 4.889 4.640 0.013 0.000 0.242 321 D C 0.330 176.630 176.300 0.001 0.000 1.132 321 D CA 0.230 54.230 54.000 0.001 0.000 0.907 321 D CB 1.320 42.120 40.800 0.001 0.000 1.195 321 D HN 0.512 nan 8.370 nan 0.000 0.429 322 T N -1.270 113.284 114.554 0.000 0.000 2.887 322 T HA 0.711 5.069 4.350 0.013 0.000 0.288 322 T C -1.792 172.907 174.700 -0.001 0.000 1.021 322 T CA -1.222 60.879 62.100 0.000 0.000 1.000 322 T CB 1.344 70.212 68.868 0.000 0.000 1.034 322 T HN 0.172 nan 8.240 nan 0.000 0.467 323 P HA 0.000 nan 4.420 nan 0.000 0.216 323 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 323 P CB 0.000 31.700 31.700 -0.001 0.000 0.726