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 2wj8_1_F DATA FIRST_RESID 2 DATA SEQUENCE ALSKVKLNDT LNKDQLLSSS KYTIQRSTGD SIDTPNYDVQ KHINKLCGML DATA SEQUENCE LITEDANHKF TGLIGMLYAM SRLGREDTIK ILRDAGYHVK ANGVDVTTHR DATA SEQUENCE QDINGKEMKF EVLTLASLTT EIQINIEIES RKSYKKMLKE MGEVAPEYRH DATA SEQUENCE DSPDCGMIIL CIAALVITKL AAGDRSGLTA VIRRANNVLK NEMKRYKGLL DATA SEQUENCE PKDIANSFYE VFEKHPHFID VFVHFGIAQS STRGGSRVEG IFAGLFMNAY DATA SEQUENCE GAGQVMLRWG VLAKSVKNIM LGHASVQAEM EQVVEVYEYA QKLGGEAGFY DATA SEQUENCE HILNNPKASL LSLTQFPHFS SVVLGNAAGL GIMGEYRGTP RNQDLYDAAK DATA SEQUENCE AYAEQLKENG VINYSVLDLT AEELEAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 L N 1.622 122.845 121.223 -0.000 0.000 2.551 3 L HA -0.058 4.282 4.340 -0.000 0.000 0.228 3 L C 2.473 179.343 176.870 0.000 0.000 1.153 3 L CA 2.079 56.920 54.840 0.001 0.000 0.851 3 L CB 0.020 42.079 42.059 0.000 0.000 0.959 3 L HN 0.930 nan 8.230 nan 0.000 0.451 4 S N -1.673 114.027 115.700 -0.001 0.000 2.436 4 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 4 S C 1.853 176.452 174.600 -0.000 0.000 1.014 4 S CA 0.388 58.586 58.200 -0.002 0.000 0.950 4 S CB -0.233 62.965 63.200 -0.003 0.000 0.784 4 S HN 0.397 nan 8.310 nan 0.000 0.504 5 K N 1.062 121.463 120.400 0.001 0.000 2.296 5 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 5 K C 0.734 177.336 176.600 0.003 0.000 1.048 5 K CA 0.470 56.758 56.287 0.002 0.000 0.966 5 K CB -0.310 32.191 32.500 0.002 0.000 0.754 5 K HN 0.348 nan 8.250 nan 0.000 0.466 6 V N 4.533 124.449 119.914 0.004 0.000 2.266 6 V HA 0.006 4.126 4.120 -0.000 0.000 0.240 6 V C -0.249 175.850 176.094 0.008 0.000 1.225 6 V CA 0.189 62.493 62.300 0.006 0.000 1.237 6 V CB -1.006 30.821 31.823 0.007 0.000 1.343 6 V HN 0.183 nan 8.190 nan 0.000 0.496 7 K N 5.026 125.431 120.400 0.008 0.000 2.533 7 K HA 0.649 4.969 4.320 -0.000 0.000 0.272 7 K C -2.218 174.389 176.600 0.011 0.000 0.985 7 K CA -1.157 55.136 56.287 0.010 0.000 0.876 7 K CB 2.437 34.942 32.500 0.007 0.000 1.452 7 K HN 0.335 nan 8.250 nan 0.000 0.439 8 L N 1.703 122.934 121.223 0.013 0.000 2.639 8 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 8 L C -1.611 175.267 176.870 0.013 0.000 0.948 8 L CA -0.323 54.523 54.840 0.011 0.000 0.912 8 L CB 1.820 43.886 42.059 0.011 0.000 1.294 8 L HN 0.840 nan 8.230 nan 0.000 0.412 9 N N 3.050 121.755 118.700 0.007 0.000 2.968 9 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 9 N C 0.414 175.917 175.510 -0.011 0.000 1.174 9 N CA 0.055 53.108 53.050 0.004 0.000 1.096 9 N CB 0.380 38.869 38.487 0.004 0.000 1.403 9 N HN 0.546 nan 8.380 nan 0.000 0.522 10 D N 0.440 120.836 120.400 -0.005 0.000 2.149 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 10 D C 1.177 177.439 176.300 -0.063 0.000 0.990 10 D CA 1.400 55.387 54.000 -0.023 0.000 0.839 10 D CB 0.179 40.974 40.800 -0.008 0.000 0.948 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 T N 1.167 115.679 114.554 -0.071 0.000 2.708 11 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 11 T C 2.143 176.650 174.700 -0.321 0.000 1.037 11 T CA 0.636 62.629 62.100 -0.178 0.000 1.146 11 T CB -0.397 68.405 68.868 -0.109 0.000 0.865 11 T HN 0.104 nan 8.240 nan 0.000 0.435 12 L N 1.173 122.281 121.223 -0.193 0.000 2.056 12 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 12 L C 2.213 179.020 176.870 -0.106 0.000 1.078 12 L CA 1.374 56.124 54.840 -0.150 0.000 0.749 12 L CB -0.388 41.649 42.059 -0.036 0.000 0.901 12 L HN 0.099 nan 8.230 nan 0.000 0.433 13 N N 0.099 118.753 118.700 -0.076 0.000 2.188 13 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 13 N C 1.730 177.207 175.510 -0.056 0.000 1.018 13 N CA 1.257 54.278 53.050 -0.048 0.000 0.858 13 N CB -0.160 38.309 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.590 120.938 120.400 -0.085 0.000 2.057 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 14 K C 1.553 178.110 176.600 -0.071 0.000 1.049 14 K CA 1.434 57.675 56.287 -0.077 0.000 0.931 14 K CB -0.156 32.289 32.500 -0.092 0.000 0.714 14 K HN 0.207 nan 8.250 nan 0.000 0.440 15 D N 0.610 120.936 120.400 -0.124 0.000 2.117 15 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 15 D C 2.110 178.421 176.300 0.018 0.000 0.987 15 D CA 1.105 55.079 54.000 -0.043 0.000 0.829 15 D CB 0.060 40.802 40.800 -0.098 0.000 0.961 15 D HN 0.072 nan 8.370 nan 0.000 0.460 16 Q N 0.029 119.828 119.800 -0.002 0.000 2.096 16 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 16 Q C 2.321 178.325 176.000 0.006 0.000 0.982 16 Q CA 1.203 57.014 55.803 0.012 0.000 0.850 16 Q CB -0.426 28.314 28.738 0.003 0.000 0.901 16 Q HN 0.479 nan 8.270 nan 0.000 0.422 17 L N 0.517 121.737 121.223 -0.005 0.000 2.046 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 17 L C 2.291 179.161 176.870 -0.000 0.000 1.077 17 L CA 1.513 56.350 54.840 -0.005 0.000 0.747 17 L CB -0.361 41.693 42.059 -0.008 0.000 0.896 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 L N -1.515 119.712 121.223 0.006 0.000 2.179 18 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 18 L C 2.354 179.236 176.870 0.019 0.000 1.096 18 L CA 0.963 55.811 54.840 0.012 0.000 0.779 18 L CB -0.615 41.453 42.059 0.015 0.000 0.922 18 L HN 0.192 nan 8.230 nan 0.000 0.443 19 S N -0.265 115.455 115.700 0.033 0.000 2.428 19 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 19 S C 1.526 176.134 174.600 0.014 0.000 1.014 19 S CA 1.154 59.378 58.200 0.039 0.000 0.957 19 S CB -0.086 63.152 63.200 0.063 0.000 0.784 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 S N 0.898 116.597 115.700 -0.001 0.000 2.481 20 S HA 0.350 4.820 4.470 -0.000 0.000 0.243 20 S C 0.025 174.593 174.600 -0.054 0.000 1.152 20 S CA -0.620 57.565 58.200 -0.024 0.000 1.168 20 S CB 0.262 63.450 63.200 -0.020 0.000 0.835 20 S HN 0.111 nan 8.310 nan 0.000 0.474 21 S N 1.034 116.703 115.700 -0.052 0.000 2.528 21 S HA 0.288 4.758 4.470 -0.000 0.000 0.277 21 S C 0.869 175.363 174.600 -0.177 0.000 1.297 21 S CA -0.554 57.597 58.200 -0.082 0.000 1.052 21 S CB 0.535 63.718 63.200 -0.027 0.000 0.917 21 S HN 0.593 nan 8.310 nan 0.000 0.492 22 K N 3.517 123.687 120.400 -0.384 0.000 2.365 22 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 22 K C -0.530 175.653 176.600 -0.696 0.000 1.042 22 K CA 0.859 56.760 56.287 -0.643 0.000 0.987 22 K CB 0.027 31.934 32.500 -0.989 0.000 0.779 22 K HN 0.581 nan 8.250 nan 0.000 0.484 23 Y N -0.236 120.063 120.300 -0.002 0.000 2.598 23 Y HA 0.486 5.036 4.550 -0.000 0.000 0.340 23 Y C 0.183 176.079 175.900 -0.007 0.000 1.038 23 Y CA -1.658 56.440 58.100 -0.004 0.000 1.100 23 Y CB 1.638 40.095 38.460 -0.005 0.000 1.281 23 Y HN -0.168 nan 8.280 nan 0.000 0.488 24 T N -0.455 114.193 114.554 0.156 0.000 2.900 24 T HA 0.761 5.111 4.350 -0.000 0.000 0.295 24 T C -0.886 173.846 174.700 0.054 0.000 1.044 24 T CA -0.802 61.341 62.100 0.073 0.000 0.995 24 T CB 1.336 70.228 68.868 0.041 0.000 1.072 24 T HN 0.641 nan 8.240 nan 0.000 0.473 25 I N -0.373 120.209 120.570 0.020 0.000 2.498 25 I HA 0.723 4.893 4.170 -0.000 0.000 0.301 25 I C -0.515 175.595 176.117 -0.011 0.000 0.984 25 I CA -0.857 60.443 61.300 0.000 0.000 1.204 25 I CB 1.561 39.550 38.000 -0.018 0.000 1.362 25 I HN 0.673 nan 8.210 nan 0.000 0.471 26 Q N 4.585 124.393 119.800 0.013 0.000 2.292 26 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 26 Q C -1.251 174.772 176.000 0.038 0.000 1.024 26 Q CA -0.728 55.115 55.803 0.066 0.000 0.768 26 Q CB 2.398 31.291 28.738 0.257 0.000 1.250 26 Q HN 0.626 nan 8.270 nan 0.000 0.447 27 R N 0.856 121.345 120.500 -0.020 0.000 2.428 27 R HA 0.461 4.801 4.340 -0.000 0.000 0.294 27 R C -0.483 175.899 176.300 0.137 0.000 1.000 27 R CA -0.488 55.616 56.100 0.007 0.000 0.960 27 R CB 1.382 31.629 30.300 -0.088 0.000 1.076 27 R HN 0.405 nan 8.270 nan 0.000 0.475 28 S N 1.286 117.040 115.700 0.090 0.000 2.439 28 S HA 0.023 4.493 4.470 -0.000 0.000 0.282 28 S C 1.216 175.877 174.600 0.102 0.000 1.170 28 S CA -0.565 57.685 58.200 0.083 0.000 1.054 28 S CB 1.264 64.468 63.200 0.007 0.000 0.956 28 S HN 0.708 nan 8.310 nan 0.000 0.490 29 T N 1.131 115.718 114.554 0.055 0.000 2.951 29 T HA 0.320 4.670 4.350 -0.000 0.000 0.268 29 T C 1.210 175.867 174.700 -0.072 0.000 1.073 29 T CA 0.617 62.639 62.100 -0.130 0.000 1.134 29 T CB -0.222 68.377 68.868 -0.448 0.000 0.884 29 T HN 0.903 nan 8.240 nan 0.000 0.479 30 G N 0.655 109.441 108.800 -0.022 0.000 2.249 30 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.089 30 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.089 30 G C -0.492 174.407 174.900 -0.001 0.000 1.206 30 G CA 0.256 45.357 45.100 0.002 0.000 1.190 30 G HN 0.156 nan 8.290 nan 0.000 0.454 31 D N 0.081 120.483 120.400 0.003 0.000 2.468 31 D HA 0.482 5.122 4.640 -0.000 0.000 0.243 31 D C 0.793 177.091 176.300 -0.002 0.000 0.994 31 D CA 1.567 55.569 54.000 0.003 0.000 0.932 31 D CB 0.604 41.409 40.800 0.009 0.000 1.078 31 D HN 0.356 nan 8.370 nan 0.000 0.473 32 S N -0.879 114.817 115.700 -0.006 0.000 2.533 32 S HA 0.564 5.034 4.470 -0.000 0.000 0.271 32 S C -1.261 173.332 174.600 -0.011 0.000 1.143 32 S CA -0.617 57.578 58.200 -0.008 0.000 0.891 32 S CB 1.406 64.605 63.200 -0.001 0.000 1.105 32 S HN -0.012 nan 8.310 nan 0.000 0.468 33 I N 2.345 122.910 120.570 -0.009 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.079 175.063 176.117 0.041 0.000 1.010 33 I CA -0.761 60.555 61.300 0.026 0.000 1.098 33 I CB 1.910 39.916 38.000 0.010 0.000 1.266 33 I HN 0.565 nan 8.210 nan 0.000 0.434 34 D N 3.959 124.395 120.400 0.061 0.000 2.371 34 D HA 0.179 4.819 4.640 -0.000 0.000 0.256 34 D C 0.021 176.333 176.300 0.020 0.000 1.193 34 D CA 0.149 54.164 54.000 0.025 0.000 0.881 34 D CB 0.696 41.503 40.800 0.012 0.000 1.143 34 D HN 0.496 nan 8.370 nan 0.000 0.473 35 T N 0.209 114.756 114.554 -0.011 0.000 3.253 35 T HA 0.387 4.737 4.350 -0.000 0.000 0.391 35 T C -2.652 172.004 174.700 -0.074 0.000 1.527 35 T CA -2.238 59.842 62.100 -0.035 0.000 1.268 35 T CB 0.770 69.620 68.868 -0.030 0.000 1.126 35 T HN 0.063 nan 8.240 nan 0.000 0.620 36 P HA 0.326 nan 4.420 nan 0.000 0.279 36 P C -0.312 176.880 177.300 -0.179 0.000 1.239 36 P CA -0.360 62.673 63.100 -0.110 0.000 0.789 36 P CB 0.920 32.565 31.700 -0.093 0.000 0.933 37 N N 0.887 119.479 118.700 -0.181 0.000 2.491 37 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 37 N C 1.048 176.420 175.510 -0.230 0.000 1.236 37 N CA -0.516 52.353 53.050 -0.302 0.000 0.982 37 N CB 0.081 38.452 38.487 -0.195 0.000 1.194 37 N HN 0.235 nan 8.380 nan 0.000 0.582 38 Y N -0.582 119.696 120.300 -0.036 0.000 2.241 38 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 38 Y C 1.944 177.835 175.900 -0.015 0.000 1.166 38 Y CA 1.368 59.447 58.100 -0.035 0.000 1.203 38 Y CB -0.615 37.828 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.431 120.045 120.400 0.128 0.000 2.178 39 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 39 D C 1.830 178.168 176.300 0.063 0.000 0.980 39 D CA 1.243 55.292 54.000 0.082 0.000 0.842 39 D CB -0.804 40.029 40.800 0.054 0.000 0.948 39 D HN 0.304 nan 8.370 nan 0.000 0.472 40 V N 0.206 120.142 119.914 0.037 0.000 3.506 40 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 40 V C 2.560 178.710 176.094 0.094 0.000 1.203 40 V CA 0.476 62.798 62.300 0.037 0.000 1.133 40 V CB -0.193 31.614 31.823 -0.026 0.000 0.802 40 V HN 0.193 nan 8.190 nan 0.000 0.459 41 Q N 0.530 120.379 119.800 0.081 0.000 2.077 41 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 41 Q C 2.226 178.356 176.000 0.217 0.000 0.989 41 Q CA 2.187 58.052 55.803 0.103 0.000 0.853 41 Q CB -0.014 28.750 28.738 0.044 0.000 0.907 41 Q HN 0.535 nan 8.270 nan 0.000 0.418 42 K N -0.739 119.766 120.400 0.175 0.000 2.097 42 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 42 K C 2.256 178.947 176.600 0.152 0.000 1.049 42 K CA 1.342 57.724 56.287 0.159 0.000 0.933 42 K CB -0.224 32.345 32.500 0.114 0.000 0.717 42 K HN 0.340 nan 8.250 nan 0.000 0.442 43 H N 0.540 119.657 119.070 0.079 0.000 2.389 43 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 43 H C 1.839 177.202 175.328 0.058 0.000 1.081 43 H CA 1.606 57.690 56.048 0.060 0.000 1.345 43 H CB 0.119 29.907 29.762 0.043 0.000 1.393 43 H HN 0.157 nan 8.280 nan 0.000 0.520 44 I N 0.579 121.298 120.570 0.249 0.000 2.315 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 44 I C 2.443 178.591 176.117 0.051 0.000 1.117 44 I CA 1.290 62.704 61.300 0.189 0.000 1.404 44 I CB -0.374 37.775 38.000 0.248 0.000 1.071 44 I HN 0.219 nan 8.210 nan 0.000 0.419 45 N N 1.377 120.108 118.700 0.051 0.000 2.166 45 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 45 N C 1.866 177.305 175.510 -0.117 0.000 1.019 45 N CA 1.446 54.389 53.050 -0.178 0.000 0.856 45 N CB -0.063 38.400 38.487 -0.041 0.000 0.993 45 N HN 0.165 nan 8.380 nan 0.000 0.426 46 K N -0.275 120.094 120.400 -0.052 0.000 2.057 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 46 K C 1.872 178.439 176.600 -0.055 0.000 1.050 46 K CA 0.894 57.169 56.287 -0.020 0.000 0.935 46 K CB -0.210 32.251 32.500 -0.064 0.000 0.715 46 K HN 0.217 nan 8.250 nan 0.000 0.439 47 L N 0.997 122.158 121.223 -0.103 0.000 2.093 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.098 178.926 176.870 -0.070 0.000 1.085 47 L CA 1.562 56.352 54.840 -0.083 0.000 0.755 47 L CB -0.511 41.527 42.059 -0.035 0.000 0.904 47 L HN 0.240 nan 8.230 nan 0.000 0.435 48 C N -0.250 118.991 119.300 -0.098 0.000 2.446 48 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 48 C C 2.777 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.703 59.646 59.018 -0.124 0.000 1.727 48 C CB -1.823 25.772 27.740 -0.242 0.000 2.010 48 C HN 0.751 nan 8.230 nan 0.000 0.486 49 G N -0.097 108.633 108.800 -0.116 0.000 2.422 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G C 1.612 176.531 174.900 0.032 0.000 1.146 49 G CA 0.638 45.694 45.100 -0.072 0.000 0.769 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 M N -0.276 119.323 119.600 -0.001 0.000 2.159 50 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 50 M C 2.470 178.765 176.300 -0.009 0.000 1.063 50 M CA 1.050 56.326 55.300 -0.041 0.000 1.110 50 M CB -0.247 32.287 32.600 -0.111 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.457 120.758 121.223 -0.014 0.000 2.156 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 51 L C 2.158 179.072 176.870 0.073 0.000 1.095 51 L CA 0.814 55.652 54.840 -0.004 0.000 0.770 51 L CB -0.359 41.716 42.059 0.026 0.000 0.914 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 L N -0.268 120.987 121.223 0.052 0.000 2.156 52 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 52 L C 2.361 179.380 176.870 0.249 0.000 1.095 52 L CA 1.003 55.881 54.840 0.063 0.000 0.770 52 L CB -0.274 41.590 42.059 -0.325 0.000 0.914 52 L HN 0.338 nan 8.230 nan 0.000 0.439 53 I N -4.040 116.683 120.570 0.255 0.000 2.876 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 53 I C 0.654 176.887 176.117 0.193 0.000 1.204 53 I CA 0.250 61.736 61.300 0.311 0.000 1.485 53 I CB -0.534 37.680 38.000 0.356 0.000 1.103 53 I HN -0.110 nan 8.210 nan 0.000 0.446 54 T N 3.586 118.216 114.554 0.126 0.000 2.784 54 T HA 0.033 4.383 4.350 -0.000 0.000 0.291 54 T C 0.145 174.891 174.700 0.077 0.000 0.942 54 T CA -0.009 62.135 62.100 0.072 0.000 1.161 54 T CB 0.105 68.979 68.868 0.010 0.000 0.885 54 T HN 0.351 nan 8.240 nan 0.000 0.534 55 E N 3.446 123.690 120.200 0.073 0.000 2.324 55 E HA -0.034 4.316 4.350 -0.000 0.000 0.271 55 E C -0.257 176.371 176.600 0.047 0.000 1.028 55 E CA -0.329 56.112 56.400 0.068 0.000 0.890 55 E CB 0.254 29.988 29.700 0.056 0.000 1.004 55 E HN 0.605 nan 8.360 nan 0.000 0.431 56 D N 1.893 122.327 120.400 0.057 0.000 2.746 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 56 D C -0.608 175.693 176.300 0.001 0.000 1.140 56 D CA 0.859 54.885 54.000 0.042 0.000 0.707 56 D CB -1.174 39.646 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.970 123.766 122.820 -0.039 0.000 2.386 57 A HA 0.306 4.626 4.320 -0.000 0.000 0.248 57 A C 0.748 178.173 177.584 -0.265 0.000 1.082 57 A CA -0.231 51.687 52.037 -0.198 0.000 0.789 57 A CB 0.512 19.289 19.000 -0.371 0.000 1.025 57 A HN 0.259 nan 8.150 nan 0.000 0.490 58 N N 0.583 119.147 118.700 -0.227 0.000 2.482 58 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 58 N C -0.121 175.272 175.510 -0.195 0.000 1.100 58 N CA -0.083 52.886 53.050 -0.136 0.000 0.946 58 N CB -0.009 38.467 38.487 -0.019 0.000 1.227 58 N HN 0.559 nan 8.380 nan 0.000 0.508 59 H N 2.318 121.370 119.070 -0.029 0.000 2.708 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 59 H C 1.084 176.310 175.328 -0.171 0.000 1.084 59 H CA 0.070 56.078 56.048 -0.066 0.000 1.165 59 H CB 0.416 30.147 29.762 -0.051 0.000 1.388 59 H HN 0.606 nan 8.280 nan 0.000 0.553 60 K N 0.428 120.697 120.400 -0.218 0.000 2.217 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 60 K C 0.391 176.570 176.600 -0.701 0.000 1.051 60 K CA 1.027 56.979 56.287 -0.559 0.000 0.952 60 K CB 0.223 32.169 32.500 -0.924 0.000 0.736 60 K HN 0.142 nan 8.250 nan 0.000 0.453 61 F N -0.763 119.135 119.950 -0.086 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.826 177.525 175.800 -0.169 0.000 1.093 61 F CA -0.095 57.836 58.000 -0.115 0.000 1.244 61 F CB 0.227 39.172 39.000 -0.092 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.173 114.357 114.554 -0.041 0.000 2.833 62 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 62 T C 2.456 176.818 174.700 -0.564 0.000 1.054 62 T CA 1.547 63.559 62.100 -0.148 0.000 1.135 62 T CB -0.740 68.154 68.868 0.043 0.000 0.869 62 T HN 0.470 nan 8.240 nan 0.000 0.466 63 G N 1.616 109.930 108.800 -0.810 0.000 2.418 63 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G C 1.462 175.919 174.900 -0.738 0.000 1.158 63 G CA 0.318 44.597 45.100 -1.368 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.389 121.392 121.223 -0.367 0.000 2.072 64 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 64 L C 2.754 179.516 176.870 -0.180 0.000 1.079 64 L CA 1.313 56.029 54.840 -0.207 0.000 0.752 64 L CB -0.554 41.477 42.059 -0.046 0.000 0.906 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 I N 0.141 120.634 120.570 -0.128 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.629 178.725 176.117 -0.037 0.000 1.100 65 I CA 1.234 62.495 61.300 -0.065 0.000 1.374 65 I CB -0.725 37.258 38.000 -0.029 0.000 1.057 65 I HN 0.324 nan 8.210 nan 0.000 0.413 66 G N 0.569 109.344 108.800 -0.042 0.000 2.440 66 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 66 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 66 G C 1.647 176.621 174.900 0.124 0.000 1.154 66 G CA 0.523 45.737 45.100 0.190 0.000 0.767 66 G HN 0.115 nan 8.290 nan 0.000 0.552 67 M N 0.202 119.779 119.600 -0.037 0.000 2.159 67 M HA 0.122 4.602 4.480 -0.000 0.000 0.263 67 M C 2.632 178.769 176.300 -0.272 0.000 1.063 67 M CA 0.853 56.010 55.300 -0.238 0.000 1.110 67 M CB -1.027 31.163 32.600 -0.683 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.918 119.188 121.223 -0.194 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.499 179.315 176.870 -0.090 0.000 1.083 68 L CA 1.181 55.943 54.840 -0.131 0.000 0.752 68 L CB -0.883 41.134 42.059 -0.069 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.650 120.850 120.300 -0.167 0.000 2.200 69 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 69 Y C 2.480 178.190 175.900 -0.316 0.000 1.137 69 Y CA 1.123 59.118 58.100 -0.175 0.000 1.163 69 Y CB -0.252 38.131 38.460 -0.129 0.000 0.988 69 Y HN 0.097 nan 8.280 nan 0.000 0.518 70 A N 0.003 122.530 122.820 -0.489 0.000 1.933 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 70 A C 2.292 179.503 177.584 -0.622 0.000 1.175 70 A CA 1.918 53.319 52.037 -1.059 0.000 0.628 70 A CB -0.712 17.680 19.000 -1.013 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.223 119.611 119.600 -0.354 0.000 2.200 71 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 71 M C 2.419 178.576 176.300 -0.239 0.000 1.066 71 M CA 1.630 56.800 55.300 -0.217 0.000 1.127 71 M CB -0.287 32.220 32.600 -0.154 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.102 115.636 115.700 -0.278 0.000 2.453 72 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 72 S C 1.879 176.321 174.600 -0.262 0.000 1.005 72 S CA 0.564 58.603 58.200 -0.267 0.000 0.949 72 S CB -0.347 62.736 63.200 -0.195 0.000 0.774 72 S HN 0.444 nan 8.310 nan 0.000 0.510 73 R N 0.506 120.818 120.500 -0.313 0.000 2.093 73 R HA 0.248 4.588 4.340 -0.000 0.000 0.224 73 R C 2.234 178.580 176.300 0.078 0.000 1.101 73 R CA 1.080 57.103 56.100 -0.127 0.000 0.979 73 R CB -0.486 29.714 30.300 -0.168 0.000 0.877 73 R HN 0.413 nan 8.270 nan 0.000 0.441 74 L N -0.154 121.068 121.223 -0.002 0.000 2.109 74 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 74 L C 0.844 177.650 176.870 -0.106 0.000 1.086 74 L CA 0.752 55.618 54.840 0.043 0.000 0.760 74 L CB -0.424 41.655 42.059 0.034 0.000 0.910 74 L HN 0.372 nan 8.230 nan 0.000 0.437 75 G N -0.311 108.228 108.800 -0.436 0.000 2.999 75 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G C 0.419 175.058 174.900 -0.435 0.000 1.057 75 G CA 0.069 44.612 45.100 -0.928 0.000 0.784 75 G HN 0.230 nan 8.290 nan 0.000 0.575 76 R N 0.915 121.205 120.500 -0.350 0.000 2.301 76 R HA -0.295 4.045 4.340 -0.000 0.000 0.250 76 R C 2.256 178.492 176.300 -0.106 0.000 1.102 76 R CA 2.966 58.961 56.100 -0.175 0.000 0.933 76 R CB -0.456 29.762 30.300 -0.136 0.000 0.955 76 R HN 0.840 nan 8.270 nan 0.000 0.439 77 E N -0.520 119.627 120.200 -0.089 0.000 2.049 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 77 E C 1.882 178.470 176.600 -0.019 0.000 1.007 77 E CA 1.672 58.053 56.400 -0.032 0.000 0.809 77 E CB -0.184 29.518 29.700 0.004 0.000 0.749 77 E HN 0.430 nan 8.360 nan 0.000 0.450 78 D N -0.603 119.787 120.400 -0.017 0.000 2.117 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 2.087 178.386 176.300 -0.000 0.000 0.982 78 D CA 1.522 55.525 54.000 0.005 0.000 0.828 78 D CB -0.343 40.478 40.800 0.035 0.000 0.967 78 D HN 0.172 nan 8.370 nan 0.000 0.464 79 T N 0.037 114.580 114.554 -0.019 0.000 2.720 79 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 79 T C 2.278 176.989 174.700 0.018 0.000 1.037 79 T CA 0.971 63.074 62.100 0.005 0.000 1.144 79 T CB -0.331 68.531 68.868 -0.010 0.000 0.864 79 T HN 0.090 nan 8.240 nan 0.000 0.444 80 I N 0.600 121.168 120.570 -0.002 0.000 2.226 80 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 80 I C 2.784 178.902 176.117 0.002 0.000 1.100 80 I CA 1.587 62.887 61.300 -0.000 0.000 1.374 80 I CB -0.371 37.620 38.000 -0.014 0.000 1.057 80 I HN 0.298 nan 8.210 nan 0.000 0.413 81 K N 1.575 121.973 120.400 -0.004 0.000 2.063 81 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 81 K C 2.239 178.831 176.600 -0.013 0.000 1.048 81 K CA 1.865 58.147 56.287 -0.008 0.000 0.928 81 K CB -0.231 32.265 32.500 -0.006 0.000 0.713 81 K HN 0.471 nan 8.250 nan 0.000 0.442 82 I N -0.900 119.662 120.570 -0.012 0.000 2.394 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 82 I C 1.602 177.728 176.117 0.016 0.000 1.136 82 I CA 1.005 62.277 61.300 -0.047 0.000 1.425 82 I CB -0.121 37.849 38.000 -0.050 0.000 1.079 82 I HN 0.101 nan 8.210 nan 0.000 0.425 83 L N 1.414 122.678 121.223 0.067 0.000 2.072 83 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 83 L C 2.846 179.810 176.870 0.157 0.000 1.079 83 L CA 1.664 56.584 54.840 0.134 0.000 0.752 83 L CB -1.323 40.783 42.059 0.079 0.000 0.906 83 L HN 0.344 nan 8.230 nan 0.000 0.436 84 R N -0.469 120.066 120.500 0.059 0.000 2.090 84 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 84 R C 1.702 178.005 176.300 0.005 0.000 1.110 84 R CA 1.168 57.276 56.100 0.014 0.000 0.973 84 R CB -0.173 30.109 30.300 -0.031 0.000 0.869 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 D N 0.754 121.154 120.400 -0.001 0.000 2.219 85 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 85 D C 1.651 177.946 176.300 -0.009 0.000 0.970 85 D CA 1.128 55.116 54.000 -0.019 0.000 0.851 85 D CB -0.066 40.706 40.800 -0.047 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.163 122.680 122.820 0.039 0.000 2.014 86 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 86 A C 1.674 179.215 177.584 -0.073 0.000 1.163 86 A CA 1.441 53.529 52.037 0.086 0.000 0.652 86 A CB -0.124 19.067 19.000 0.320 0.000 0.808 86 A HN 0.290 nan 8.150 nan 0.000 0.449 87 G N -2.496 106.238 108.800 -0.111 0.000 2.237 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G C -0.469 174.194 174.900 -0.395 0.000 1.039 87 G CA -0.187 44.765 45.100 -0.247 0.000 0.719 87 G HN 0.378 nan 8.290 nan 0.000 0.491 88 Y N 0.106 120.416 120.300 0.016 0.000 2.446 88 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 88 Y C 0.609 176.507 175.900 -0.002 0.000 0.984 88 Y CA -1.023 57.087 58.100 0.017 0.000 1.058 88 Y CB 1.393 39.836 38.460 -0.028 0.000 1.220 88 Y HN 0.229 nan 8.280 nan 0.000 0.455 89 H N 3.098 122.235 119.070 0.111 0.000 2.782 89 H HA 0.400 4.956 4.556 -0.000 0.000 0.285 89 H C -0.781 174.563 175.328 0.026 0.000 1.093 89 H CA -0.213 55.863 56.048 0.047 0.000 1.410 89 H CB 0.906 30.683 29.762 0.025 0.000 1.439 89 H HN 0.530 nan 8.280 nan 0.000 0.469 90 V N 2.442 122.377 119.914 0.036 0.000 2.417 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 90 V C -0.017 176.082 176.094 0.009 0.000 1.024 90 V CA -1.142 61.163 62.300 0.009 0.000 0.861 90 V CB 1.773 33.587 31.823 -0.015 0.000 0.985 90 V HN 0.496 nan 8.190 nan 0.000 0.436 91 K N 4.602 125.007 120.400 0.008 0.000 2.244 91 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 91 K C 0.185 176.784 176.600 -0.003 0.000 1.103 91 K CA 0.108 56.400 56.287 0.008 0.000 0.966 91 K CB 0.482 32.989 32.500 0.012 0.000 1.429 91 K HN 1.123 nan 8.250 nan 0.000 0.434 92 A N 4.026 126.843 122.820 -0.005 0.000 2.450 92 A HA 0.200 4.520 4.320 -0.000 0.000 0.255 92 A C -0.338 177.241 177.584 -0.009 0.000 1.096 92 A CA -0.364 51.669 52.037 -0.008 0.000 0.778 92 A CB -0.033 18.960 19.000 -0.012 0.000 1.031 92 A HN 0.808 nan 8.150 nan 0.000 0.494 93 N N 1.869 120.564 118.700 -0.009 0.000 2.424 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 93 N C 0.076 175.573 175.510 -0.022 0.000 0.985 93 N CA 0.232 53.274 53.050 -0.013 0.000 0.921 93 N CB 1.324 39.806 38.487 -0.009 0.000 1.149 93 N HN 0.673 nan 8.380 nan 0.000 0.492 94 G N 2.107 110.892 108.800 -0.025 0.000 2.358 94 G HA2 0.329 4.288 3.960 -0.000 0.000 0.273 94 G HA3 0.329 4.288 3.960 -0.000 0.000 0.273 94 G C -0.368 174.509 174.900 -0.039 0.000 1.215 94 G CA -0.370 44.711 45.100 -0.033 0.000 0.910 94 G HN 0.469 nan 8.290 nan 0.000 0.467 95 V N 4.356 124.240 119.914 -0.049 0.000 2.385 95 V HA 0.284 4.404 4.120 -0.000 0.000 0.269 95 V C -0.494 175.560 176.094 -0.067 0.000 1.043 95 V CA -0.581 61.682 62.300 -0.061 0.000 0.906 95 V CB 1.002 32.785 31.823 -0.066 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 3.079 123.435 120.400 -0.073 0.000 2.527 96 D HA 0.503 5.143 4.640 -0.000 0.000 0.233 96 D C -0.696 175.539 176.300 -0.107 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.665 43.437 40.800 -0.046 0.000 1.457 96 D HN 0.246 nan 8.370 nan 0.000 0.475 97 V N 1.185 121.034 119.914 -0.108 0.000 2.432 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 97 V C 0.459 176.518 176.094 -0.058 0.000 1.043 97 V CA -0.194 62.023 62.300 -0.138 0.000 0.925 97 V CB 0.955 32.698 31.823 -0.133 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.445 114.975 114.554 -0.040 0.000 2.900 98 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 98 T C -0.358 174.376 174.700 0.056 0.000 1.044 98 T CA -0.726 61.380 62.100 0.009 0.000 0.995 98 T CB 1.721 70.595 68.868 0.011 0.000 1.072 98 T HN 0.484 nan 8.240 nan 0.000 0.473 99 T N 2.349 116.945 114.554 0.069 0.000 2.743 99 T HA 0.367 4.717 4.350 -0.000 0.000 0.293 99 T C -0.583 174.200 174.700 0.138 0.000 0.945 99 T CA -0.314 61.845 62.100 0.098 0.000 1.030 99 T CB 0.049 68.950 68.868 0.055 0.000 0.912 99 T HN 0.822 nan 8.240 nan 0.000 0.483 100 H N 2.591 121.717 119.070 0.093 0.000 2.481 100 H HA 0.476 5.032 4.556 -0.000 0.000 0.333 100 H C -0.235 175.180 175.328 0.146 0.000 1.066 100 H CA -0.826 55.281 56.048 0.097 0.000 1.209 100 H CB 0.627 30.437 29.762 0.080 0.000 1.445 100 H HN 0.425 nan 8.280 nan 0.000 0.488 101 R N 4.389 124.638 120.500 -0.417 0.000 2.229 101 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 101 R C -0.845 175.210 176.300 -0.408 0.000 0.989 101 R CA -0.587 55.350 56.100 -0.271 0.000 0.842 101 R CB 1.318 31.528 30.300 -0.150 0.000 1.119 101 R HN 0.645 nan 8.270 nan 0.000 0.456 102 Q N 2.223 121.949 119.800 -0.124 0.000 2.289 102 Q HA 0.156 4.496 4.340 -0.000 0.000 0.270 102 Q C -1.574 174.473 176.000 0.077 0.000 1.038 102 Q CA -0.906 54.888 55.803 -0.015 0.000 0.812 102 Q CB 2.031 30.841 28.738 0.120 0.000 1.300 102 Q HN 0.610 nan 8.270 nan 0.000 0.427 103 D N 3.852 124.277 120.400 0.042 0.000 2.422 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 103 D C -0.594 175.741 176.300 0.060 0.000 1.190 103 D CA -0.171 53.855 54.000 0.044 0.000 0.905 103 D CB 0.321 41.132 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.691 123.314 120.570 0.089 0.000 2.315 104 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 104 I C 0.241 176.392 176.117 0.057 0.000 1.006 104 I CA -0.502 60.849 61.300 0.084 0.000 1.265 104 I CB 0.566 38.649 38.000 0.138 0.000 1.387 104 I HN 0.322 nan 8.210 nan 0.000 0.475 105 N N 5.491 124.215 118.700 0.039 0.000 2.758 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 105 N C 0.957 176.480 175.510 0.021 0.000 1.076 105 N CA 1.016 54.082 53.050 0.028 0.000 0.696 105 N CB -1.122 37.382 38.487 0.028 0.000 0.979 105 N HN 1.148 nan 8.380 nan 0.000 0.550 106 G N -0.680 108.132 108.800 0.020 0.000 2.640 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G C 0.040 174.947 174.900 0.011 0.000 1.222 106 G CA 0.703 45.812 45.100 0.013 0.000 0.729 106 G HN 0.478 nan 8.290 nan 0.000 0.516 107 K N 2.058 122.465 120.400 0.012 0.000 2.383 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 107 K C 0.268 176.873 176.600 0.008 0.000 1.051 107 K CA -0.141 56.148 56.287 0.005 0.000 0.974 107 K CB 1.093 33.594 32.500 0.001 0.000 0.968 107 K HN 0.463 nan 8.250 nan 0.000 0.475 108 E N 4.399 124.597 120.200 -0.005 0.000 2.299 108 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 108 E C -0.590 175.993 176.600 -0.029 0.000 1.043 108 E CA 0.148 56.543 56.400 -0.009 0.000 0.895 108 E CB 0.542 30.229 29.700 -0.021 0.000 1.011 108 E HN 0.354 nan 8.360 nan 0.000 0.432 109 M N 3.575 123.165 119.600 -0.016 0.000 2.535 109 M HA 0.385 4.865 4.480 -0.000 0.000 0.314 109 M C -0.440 175.768 176.300 -0.154 0.000 1.153 109 M CA -0.838 54.392 55.300 -0.117 0.000 0.924 109 M CB 2.237 34.757 32.600 -0.133 0.000 1.710 109 M HN 0.179 nan 8.290 nan 0.000 0.451 110 K N 1.594 121.804 120.400 -0.317 0.000 2.159 110 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 110 K C -1.637 174.691 176.600 -0.454 0.000 0.975 110 K CA -0.250 55.902 56.287 -0.226 0.000 0.865 110 K CB 1.536 33.950 32.500 -0.144 0.000 1.087 110 K HN 0.399 nan 8.250 nan 0.000 0.446 111 F N 0.867 120.839 119.950 0.037 0.000 2.569 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.312 111 F C 0.122 175.972 175.800 0.083 0.000 1.109 111 F CA -0.951 57.085 58.000 0.059 0.000 0.919 111 F CB 1.916 40.966 39.000 0.084 0.000 1.211 111 F HN 0.243 nan 8.300 nan 0.000 0.446 112 E N 3.411 123.780 120.200 0.282 0.000 2.044 112 E HA 0.406 4.756 4.350 -0.000 0.000 0.282 112 E C -0.607 176.193 176.600 0.333 0.000 1.031 112 E CA -0.225 56.334 56.400 0.264 0.000 0.824 112 E CB 1.530 31.395 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.793 120.801 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.052 175.963 176.094 -0.131 0.000 1.094 113 V CA -1.108 61.219 62.300 0.045 0.000 1.000 113 V CB 1.667 33.488 31.823 -0.003 0.000 1.060 113 V HN 0.415 nan 8.190 nan 0.000 0.443 114 L N 1.797 122.925 121.223 -0.157 0.000 2.322 114 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 114 L C 0.678 177.479 176.870 -0.116 0.000 1.036 114 L CA -0.489 54.237 54.840 -0.190 0.000 0.807 114 L CB 2.121 44.070 42.059 -0.184 0.000 1.226 114 L HN 0.939 nan 8.230 nan 0.000 0.433 115 T N 1.251 115.746 114.554 -0.099 0.000 3.455 115 T HA 0.465 4.815 4.350 -0.000 0.000 0.286 115 T C -0.284 174.378 174.700 -0.063 0.000 1.157 115 T CA -0.387 61.670 62.100 -0.072 0.000 1.090 115 T CB -0.860 67.975 68.868 -0.055 0.000 1.112 115 T HN 0.264 nan 8.240 nan 0.000 0.779 116 L N 1.974 123.157 121.223 -0.067 0.000 2.334 116 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 116 L C 1.380 178.223 176.870 -0.045 0.000 1.014 116 L CA -1.130 53.679 54.840 -0.053 0.000 0.815 116 L CB 1.529 43.554 42.059 -0.058 0.000 1.268 116 L HN 0.528 nan 8.230 nan 0.000 0.428 117 A N 1.053 123.858 122.820 -0.026 0.000 1.903 117 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 117 A C 2.185 179.765 177.584 -0.007 0.000 1.185 117 A CA 1.282 53.310 52.037 -0.016 0.000 0.628 117 A CB -0.448 18.549 19.000 -0.004 0.000 0.830 117 A HN 0.811 nan 8.150 nan 0.000 0.446 118 S N -1.254 114.448 115.700 0.004 0.000 2.402 118 S HA 0.105 4.575 4.470 -0.000 0.000 0.229 118 S C 0.387 174.992 174.600 0.009 0.000 1.021 118 S CA 0.609 58.822 58.200 0.022 0.000 0.974 118 S CB -0.288 62.935 63.200 0.038 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.736 123.935 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.434 176.352 176.870 -0.140 0.000 0.996 119 L CA -0.061 54.713 54.840 -0.110 0.000 0.825 119 L CB 1.737 43.718 42.059 -0.129 0.000 1.243 119 L HN 0.091 nan 8.230 nan 0.000 0.412 120 T N 0.406 114.853 114.554 -0.179 0.000 2.918 120 T HA 0.131 4.481 4.350 -0.000 0.000 0.302 120 T C 1.481 176.049 174.700 -0.221 0.000 1.045 120 T CA 0.170 62.164 62.100 -0.176 0.000 1.114 120 T CB 0.693 69.463 68.868 -0.164 0.000 0.965 120 T HN 0.789 nan 8.240 nan 0.000 0.540 121 T N -0.387 114.034 114.554 -0.222 0.000 2.915 121 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 121 T C 1.486 175.984 174.700 -0.338 0.000 1.071 121 T CA 0.582 62.511 62.100 -0.284 0.000 1.132 121 T CB -0.140 68.517 68.868 -0.351 0.000 0.878 121 T HN 0.600 nan 8.240 nan 0.000 0.479 122 E N 1.760 121.786 120.200 -0.290 0.000 2.152 122 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 122 E C 2.282 178.726 176.600 -0.261 0.000 0.983 122 E CA 0.992 57.240 56.400 -0.254 0.000 0.818 122 E CB -0.494 29.102 29.700 -0.173 0.000 0.758 122 E HN 0.789 nan 8.360 nan 0.000 0.467 123 I N -1.119 119.275 120.570 -0.294 0.000 2.716 123 I HA -0.073 4.097 4.170 -0.000 0.000 0.259 123 I C 2.138 178.031 176.117 -0.374 0.000 1.172 123 I CA 0.952 62.028 61.300 -0.374 0.000 1.478 123 I CB -0.125 37.520 38.000 -0.591 0.000 1.104 123 I HN -0.157 nan 8.210 nan 0.000 0.439 124 Q N 1.199 120.805 119.800 -0.323 0.000 2.079 124 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 124 Q C 2.384 178.235 176.000 -0.249 0.000 0.974 124 Q CA 2.283 57.937 55.803 -0.247 0.000 0.840 124 Q CB -0.378 28.252 28.738 -0.180 0.000 0.898 124 Q HN 0.836 nan 8.270 nan 0.000 0.430 125 I N -1.319 119.034 120.570 -0.360 0.000 2.394 125 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 125 I C 1.657 177.512 176.117 -0.437 0.000 1.136 125 I CA 1.338 62.271 61.300 -0.611 0.000 1.425 125 I CB -0.370 37.032 38.000 -0.996 0.000 1.079 125 I HN 0.006 nan 8.210 nan 0.000 0.425 126 N N 1.478 120.001 118.700 -0.296 0.000 2.309 126 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 126 N C 1.941 177.375 175.510 -0.126 0.000 1.018 126 N CA 1.543 54.484 53.050 -0.182 0.000 0.876 126 N CB -0.158 38.240 38.487 -0.148 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.039 121.524 120.570 -0.142 0.000 2.252 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 127 I C 2.439 178.511 176.117 -0.074 0.000 1.102 127 I CA 0.981 62.221 61.300 -0.101 0.000 1.385 127 I CB -0.123 37.811 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.434 121.594 120.200 -0.067 0.000 2.106 128 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 128 E C 2.261 178.893 176.600 0.053 0.000 0.984 128 E CA 1.100 57.501 56.400 0.002 0.000 0.806 128 E CB 0.011 29.789 29.700 0.130 0.000 0.750 128 E HN 0.400 nan 8.360 nan 0.000 0.458 129 I N 1.205 121.804 120.570 0.049 0.000 2.142 129 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 129 I C 2.252 178.391 176.117 0.036 0.000 1.078 129 I CA 1.192 62.536 61.300 0.075 0.000 1.343 129 I CB -0.144 37.876 38.000 0.033 0.000 1.046 129 I HN 0.119 nan 8.210 nan 0.000 0.405 130 E N 0.395 120.597 120.200 0.004 0.000 2.204 130 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 130 E C 2.328 178.938 176.600 0.017 0.000 0.989 130 E CA 1.478 57.882 56.400 0.006 0.000 0.824 130 E CB -0.292 29.402 29.700 -0.011 0.000 0.756 130 E HN 0.569 nan 8.360 nan 0.000 0.477 131 S N 0.753 116.455 115.700 0.003 0.000 2.371 131 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 131 S C 2.014 176.642 174.600 0.046 0.000 1.029 131 S CA 0.429 58.634 58.200 0.009 0.000 0.978 131 S CB -0.176 62.988 63.200 -0.060 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.420 121.932 120.500 0.020 0.000 2.096 132 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 132 R C 2.514 178.881 176.300 0.111 0.000 1.127 132 R CA 1.528 57.657 56.100 0.048 0.000 0.968 132 R CB -0.232 30.079 30.300 0.018 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 K N -0.162 120.285 120.400 0.080 0.000 2.026 133 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 133 K C 2.153 178.802 176.600 0.081 0.000 1.048 133 K CA 1.594 57.924 56.287 0.071 0.000 0.929 133 K CB -0.043 32.486 32.500 0.048 0.000 0.713 133 K HN 0.007 nan 8.250 nan 0.000 0.439 134 S N 0.144 115.898 115.700 0.090 0.000 2.428 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 134 S C 1.628 176.301 174.600 0.121 0.000 1.014 134 S CA 0.756 59.010 58.200 0.091 0.000 0.957 134 S CB -0.221 63.034 63.200 0.092 0.000 0.784 134 S HN 0.328 nan 8.310 nan 0.000 0.499 135 Y N 3.022 123.343 120.300 0.035 0.000 2.243 135 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 135 Y C 2.168 178.087 175.900 0.032 0.000 1.124 135 Y CA 1.793 59.922 58.100 0.048 0.000 1.159 135 Y CB -0.165 38.328 38.460 0.055 0.000 1.008 135 Y HN 0.225 nan 8.280 nan 0.000 0.527 136 K N 0.406 120.914 120.400 0.179 0.000 2.148 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 136 K C 2.081 178.677 176.600 -0.006 0.000 1.050 136 K CA 1.730 58.067 56.287 0.083 0.000 0.942 136 K CB -0.272 32.294 32.500 0.110 0.000 0.724 136 K HN 0.178 nan 8.250 nan 0.000 0.446 137 K N 0.544 120.944 120.400 -0.001 0.000 2.103 137 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 137 K C 2.141 178.703 176.600 -0.063 0.000 1.052 137 K CA 1.277 57.552 56.287 -0.020 0.000 0.945 137 K CB -0.065 32.436 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.554 120.094 119.600 -0.099 0.000 2.200 138 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 138 M C 1.864 178.030 176.300 -0.223 0.000 1.066 138 M CA 1.034 56.236 55.300 -0.163 0.000 1.127 138 M CB 0.101 32.593 32.600 -0.180 0.000 1.379 138 M HN 0.181 nan 8.290 nan 0.000 0.420 139 L N 0.394 121.459 121.223 -0.264 0.000 2.156 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 139 L C 2.183 178.977 176.870 -0.127 0.000 1.095 139 L CA 1.695 56.395 54.840 -0.235 0.000 0.770 139 L CB -0.426 41.494 42.059 -0.232 0.000 0.914 139 L HN 0.221 nan 8.230 nan 0.000 0.439 140 K N -0.851 119.493 120.400 -0.094 0.000 2.167 140 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 140 K C 1.860 178.420 176.600 -0.067 0.000 1.052 140 K CA 1.162 57.412 56.287 -0.061 0.000 0.956 140 K CB 0.150 32.626 32.500 -0.040 0.000 0.735 140 K HN 0.397 nan 8.250 nan 0.000 0.451 141 E N -0.044 120.104 120.200 -0.087 0.000 2.086 141 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 141 E C 1.639 178.177 176.600 -0.105 0.000 0.975 141 E CA 1.220 57.567 56.400 -0.088 0.000 0.813 141 E CB 0.208 29.852 29.700 -0.094 0.000 0.768 141 E HN 0.379 nan 8.360 nan 0.000 0.457 142 M N -2.713 116.805 119.600 -0.136 0.000 2.313 142 M HA 0.423 4.903 4.480 -0.000 0.000 0.273 142 M C 1.286 177.518 176.300 -0.115 0.000 1.049 142 M CA 0.650 55.863 55.300 -0.145 0.000 1.004 142 M CB 1.226 33.693 32.600 -0.221 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.039 110.780 108.800 -0.099 0.000 5.229 143 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G C 0.001 174.856 174.900 -0.075 0.000 1.380 143 G CA 0.678 45.734 45.100 -0.072 0.000 0.933 143 G HN 0.668 nan 8.290 nan 0.000 0.731 144 E N 0.624 120.781 120.200 -0.073 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.107 176.660 176.600 -0.077 0.000 0.896 144 E CA -0.455 55.912 56.400 -0.055 0.000 0.766 144 E CB 1.863 31.549 29.700 -0.023 0.000 1.142 144 E HN 0.890 nan 8.360 nan 0.000 0.408 145 V N 2.019 121.888 119.914 -0.075 0.000 2.385 145 V HA 0.667 4.787 4.120 -0.000 0.000 0.269 145 V C 0.436 176.561 176.094 0.052 0.000 1.043 145 V CA -0.705 61.557 62.300 -0.063 0.000 0.906 145 V CB 0.546 32.280 31.823 -0.148 0.000 0.995 145 V HN 0.732 nan 8.190 nan 0.000 0.467 146 A N 5.873 128.766 122.820 0.121 0.000 2.406 146 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 146 A C -0.992 176.677 177.584 0.141 0.000 1.082 146 A CA -0.944 51.192 52.037 0.166 0.000 0.786 146 A CB -0.192 18.971 19.000 0.272 0.000 1.029 146 A HN 0.761 nan 8.150 nan 0.000 0.495 147 P HA -0.113 nan 4.420 nan 0.000 0.221 147 P C 0.636 177.942 177.300 0.010 0.000 1.145 147 P CA 1.470 64.595 63.100 0.042 0.000 0.795 147 P CB 0.167 31.881 31.700 0.023 0.000 0.775 148 E N -1.879 118.277 120.200 -0.074 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.259 177.583 176.600 -0.460 0.000 0.983 148 E CA 1.090 57.332 56.400 -0.264 0.000 0.818 148 E CB -0.860 28.570 29.700 -0.449 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.937 121.125 120.300 -0.188 0.000 2.523 149 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 149 Y C 0.813 176.679 175.900 -0.057 0.000 1.139 149 Y CA -0.117 57.818 58.100 -0.274 0.000 1.296 149 Y CB -0.041 38.320 38.460 -0.165 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.136 120.493 120.500 0.215 0.000 2.549 150 R HA 0.211 4.551 4.340 -0.000 0.000 0.267 150 R C 0.672 177.185 176.300 0.354 0.000 1.045 150 R CA -0.145 56.141 56.100 0.310 0.000 1.115 150 R CB -0.040 30.376 30.300 0.193 0.000 1.121 150 R HN 0.348 nan 8.270 nan 0.000 0.543 151 H N -1.010 118.224 119.070 0.272 0.000 2.495 151 H HA 0.045 4.601 4.556 -0.000 0.000 0.287 151 H C 0.466 175.830 175.328 0.060 0.000 1.033 151 H CA 1.177 57.307 56.048 0.137 0.000 1.307 151 H CB 0.001 29.801 29.762 0.064 0.000 1.401 151 H HN 0.657 nan 8.280 nan 0.000 0.555 152 D N 0.959 121.126 120.400 -0.388 0.000 2.178 152 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 152 D C 0.784 177.046 176.300 -0.064 0.000 0.980 152 D CA 0.847 54.706 54.000 -0.235 0.000 0.842 152 D CB -0.231 40.420 40.800 -0.249 0.000 0.948 152 D HN 0.366 nan 8.370 nan 0.000 0.472 153 S N 1.603 117.304 115.700 0.000 0.000 2.642 153 S HA -0.053 4.417 4.470 -0.000 0.000 0.308 153 S C -1.342 173.267 174.600 0.016 0.000 1.255 153 S CA -1.068 57.157 58.200 0.042 0.000 1.057 153 S CB 1.137 64.418 63.200 0.136 0.000 0.785 153 S HN -0.003 nan 8.310 nan 0.000 0.500 154 P HA -0.067 nan 4.420 nan 0.000 0.225 154 P C 0.612 177.922 177.300 0.017 0.000 1.148 154 P CA 0.833 63.950 63.100 0.029 0.000 0.779 154 P CB 0.061 31.788 31.700 0.045 0.000 0.780 155 D N -0.343 120.068 120.400 0.018 0.000 2.178 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 155 D C 2.008 178.266 176.300 -0.069 0.000 0.974 155 D CA 0.691 54.699 54.000 0.014 0.000 0.841 155 D CB -0.641 40.197 40.800 0.062 0.000 0.953 155 D HN 0.152 nan 8.370 nan 0.000 0.478 156 C N 1.381 120.597 119.300 -0.141 0.000 2.336 156 C HA -0.213 4.247 4.460 -0.000 0.000 0.272 156 C C 2.899 177.692 174.990 -0.328 0.000 1.160 156 C CA 1.438 60.286 59.018 -0.284 0.000 1.783 156 C CB -1.408 26.165 27.740 -0.278 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.420 108.067 108.800 -0.522 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.471 176.129 174.900 -0.403 0.000 1.168 157 G CA 1.076 45.607 45.100 -0.947 0.000 0.771 157 G HN 0.409 nan 8.290 nan 0.000 0.551 158 M N 0.201 119.707 119.600 -0.157 0.000 2.296 158 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 158 M C 2.564 178.895 176.300 0.052 0.000 1.064 158 M CA 0.594 55.905 55.300 0.018 0.000 1.109 158 M CB -0.793 31.840 32.600 0.056 0.000 1.396 158 M HN 0.243 nan 8.290 nan 0.000 0.430 159 I N -0.059 120.511 120.570 -0.001 0.000 2.179 159 I HA -0.308 3.861 4.170 -0.000 0.000 0.242 159 I C 2.304 178.450 176.117 0.048 0.000 1.088 159 I CA 1.203 62.520 61.300 0.029 0.000 1.357 159 I CB -0.256 37.726 38.000 -0.031 0.000 1.051 159 I HN 0.155 nan 8.210 nan 0.000 0.409 160 I N 0.335 120.914 120.570 0.014 0.000 2.226 160 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 160 I C 2.246 178.448 176.117 0.141 0.000 1.100 160 I CA 1.435 62.791 61.300 0.094 0.000 1.374 160 I CB -0.124 37.926 38.000 0.082 0.000 1.057 160 I HN 0.182 nan 8.210 nan 0.000 0.413 161 L N -0.699 120.608 121.223 0.140 0.000 2.465 161 L HA -0.197 4.143 4.340 -0.000 0.000 0.224 161 L C 2.443 179.568 176.870 0.425 0.000 1.145 161 L CA 0.354 55.323 54.840 0.214 0.000 0.834 161 L CB -0.484 41.728 42.059 0.255 0.000 0.944 161 L HN 0.412 nan 8.230 nan 0.000 0.451 162 C N 0.316 119.820 119.300 0.340 0.000 2.446 162 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 162 C C 2.630 177.714 174.990 0.156 0.000 1.275 162 C CA 0.506 59.729 59.018 0.342 0.000 1.727 162 C CB -0.452 27.431 27.740 0.239 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.476 121.081 120.570 0.059 0.000 2.761 163 I HA 0.040 4.210 4.170 -0.000 0.000 0.261 163 I C 2.315 178.326 176.117 -0.178 0.000 1.198 163 I CA 1.788 63.079 61.300 -0.015 0.000 1.482 163 I CB -1.471 36.545 38.000 0.027 0.000 1.100 163 I HN 0.167 nan 8.210 nan 0.000 0.445 164 A N 1.786 124.336 122.820 -0.450 0.000 1.969 164 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 164 A C 2.549 179.901 177.584 -0.385 0.000 1.169 164 A CA 1.616 53.079 52.037 -0.957 0.000 0.635 164 A CB -0.660 17.307 19.000 -1.722 0.000 0.810 164 A HN 0.542 nan 8.150 nan 0.000 0.445 165 A N -0.478 122.402 122.820 0.099 0.000 1.968 165 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 165 A C 2.078 179.702 177.584 0.068 0.000 1.169 165 A CA 1.195 53.397 52.037 0.275 0.000 0.638 165 A CB -0.434 18.627 19.000 0.102 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.824 120.398 121.223 -0.001 0.000 2.109 166 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 166 L C 2.443 179.274 176.870 -0.065 0.000 1.086 166 L CA 0.599 55.427 54.840 -0.020 0.000 0.760 166 L CB -0.323 41.734 42.059 -0.003 0.000 0.910 166 L HN 0.223 nan 8.230 nan 0.000 0.437 167 V N -0.196 119.629 119.914 -0.148 0.000 2.307 167 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 167 V C 2.309 178.289 176.094 -0.189 0.000 1.045 167 V CA 1.648 63.764 62.300 -0.305 0.000 1.024 167 V CB -0.234 31.356 31.823 -0.388 0.000 0.651 167 V HN 0.249 nan 8.190 nan 0.000 0.449 168 I N -0.108 120.395 120.570 -0.111 0.000 2.361 168 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 168 I C 2.480 178.585 176.117 -0.019 0.000 1.133 168 I CA 1.739 63.006 61.300 -0.056 0.000 1.413 168 I CB -0.367 37.701 38.000 0.113 0.000 1.073 168 I HN 0.251 nan 8.210 nan 0.000 0.424 169 T N 0.018 114.557 114.554 -0.026 0.000 2.788 169 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 169 T C 1.544 176.231 174.700 -0.022 0.000 1.044 169 T CA 1.154 63.229 62.100 -0.042 0.000 1.139 169 T CB 0.023 68.869 68.868 -0.036 0.000 0.867 169 T HN 0.152 nan 8.240 nan 0.000 0.454 170 K N 0.921 121.330 120.400 0.015 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.394 178.077 176.600 0.138 0.000 1.025 170 K CA -0.101 56.233 56.287 0.078 0.000 1.135 170 K CB 0.273 32.853 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.463 121.744 121.223 0.097 0.000 2.376 171 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 171 L C 2.162 179.100 176.870 0.112 0.000 1.133 171 L CA 0.550 55.475 54.840 0.141 0.000 0.816 171 L CB -0.342 41.760 42.059 0.071 0.000 0.933 171 L HN 0.115 nan 8.230 nan 0.000 0.449 172 A N 0.197 123.057 122.820 0.067 0.000 1.978 172 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 172 A C 2.486 180.104 177.584 0.056 0.000 1.170 172 A CA 1.647 53.715 52.037 0.051 0.000 0.636 172 A CB -0.406 18.582 19.000 -0.020 0.000 0.810 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 A N -1.338 121.520 122.820 0.062 0.000 1.969 173 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 173 A C 2.048 179.662 177.584 0.051 0.000 1.169 173 A CA 1.459 53.525 52.037 0.049 0.000 0.635 173 A CB -1.179 17.853 19.000 0.053 0.000 0.810 173 A HN 1.945 nan 8.150 nan 0.000 0.445 174 G N 0.208 109.058 108.800 0.083 0.000 2.305 174 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 174 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 174 G C 0.020 174.944 174.900 0.040 0.000 1.036 174 G CA 0.963 46.112 45.100 0.082 0.000 0.887 174 G HN 1.076 nan 8.290 nan 0.000 0.505 175 D N -1.873 118.530 120.400 0.006 0.000 2.640 175 D HA 0.072 4.712 4.640 -0.000 0.000 0.282 175 D C 1.006 177.209 176.300 -0.161 0.000 1.558 175 D CA -0.056 53.910 54.000 -0.057 0.000 0.820 175 D CB -0.368 40.409 40.800 -0.038 0.000 1.243 175 D HN 0.423 nan 8.370 nan 0.000 0.456 176 R N 0.301 120.619 120.500 -0.304 0.000 3.989 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 176 R C 1.418 177.541 176.300 -0.296 0.000 1.158 176 R CA 1.152 56.831 56.100 -0.701 0.000 1.035 176 R CB -2.572 27.275 30.300 -0.754 0.000 1.557 176 R HN 0.427 nan 8.270 nan 0.000 0.551 177 S N -0.963 114.672 115.700 -0.108 0.000 2.402 177 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 177 S C 1.947 176.568 174.600 0.035 0.000 1.021 177 S CA 1.049 59.232 58.200 -0.028 0.000 0.974 177 S CB -0.142 63.053 63.200 -0.009 0.000 0.800 177 S HN 0.553 nan 8.310 nan 0.000 0.484 178 G N 1.569 110.431 108.800 0.103 0.000 2.509 178 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 178 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 178 G C 1.210 176.228 174.900 0.196 0.000 1.124 178 G CA 0.658 45.856 45.100 0.163 0.000 0.776 178 G HN 0.465 nan 8.290 nan 0.000 0.547 179 L N 2.138 123.497 121.223 0.227 0.000 2.064 179 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 179 L C 3.129 180.084 176.870 0.141 0.000 1.077 179 L CA 2.990 57.977 54.840 0.244 0.000 0.766 179 L CB -1.105 41.052 42.059 0.162 0.000 0.890 179 L HN 0.387 nan 8.230 nan 0.000 0.435 180 T N -3.094 111.516 114.554 0.094 0.000 2.708 180 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 180 T C 1.883 176.626 174.700 0.072 0.000 1.037 180 T CA 1.321 63.463 62.100 0.070 0.000 1.146 180 T CB -1.055 67.845 68.868 0.053 0.000 0.865 180 T HN 0.419 nan 8.240 nan 0.000 0.435 181 A N 0.945 123.812 122.820 0.078 0.000 1.969 181 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 181 A C 2.638 180.264 177.584 0.069 0.000 1.169 181 A CA 1.293 53.372 52.037 0.069 0.000 0.635 181 A CB -0.976 18.066 19.000 0.070 0.000 0.810 181 A HN 0.418 nan 8.150 nan 0.000 0.445 182 V N 0.249 120.216 119.914 0.088 0.000 2.295 182 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 182 V C 2.413 178.546 176.094 0.066 0.000 1.049 182 V CA 2.200 64.546 62.300 0.076 0.000 1.024 182 V CB -0.711 31.171 31.823 0.099 0.000 0.648 182 V HN 0.582 nan 8.190 nan 0.000 0.447 183 I N -0.498 120.117 120.570 0.075 0.000 2.202 183 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 183 I C 2.729 178.878 176.117 0.054 0.000 1.091 183 I CA 1.703 63.040 61.300 0.063 0.000 1.368 183 I CB -0.552 37.486 38.000 0.064 0.000 1.058 183 I HN 0.185 nan 8.210 nan 0.000 0.410 184 R N 1.331 121.862 120.500 0.052 0.000 2.112 184 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 184 R C 2.484 178.809 176.300 0.043 0.000 1.137 184 R CA 1.904 58.031 56.100 0.046 0.000 0.944 184 R CB -0.234 30.093 30.300 0.045 0.000 0.857 184 R HN 0.300 nan 8.270 nan 0.000 0.435 185 R N -0.404 120.122 120.500 0.043 0.000 2.092 185 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 185 R C 2.213 178.538 176.300 0.042 0.000 1.119 185 R CA 1.114 57.238 56.100 0.039 0.000 0.970 185 R CB -0.253 30.068 30.300 0.036 0.000 0.864 185 R HN 0.298 nan 8.270 nan 0.000 0.440 186 A N 0.814 123.661 122.820 0.046 0.000 2.172 186 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 186 A C 1.409 179.023 177.584 0.051 0.000 1.154 186 A CA 1.346 53.413 52.037 0.049 0.000 0.701 186 A CB -0.372 18.658 19.000 0.049 0.000 0.789 186 A HN 0.369 nan 8.150 nan 0.000 0.465 187 N N -0.555 118.173 118.700 0.047 0.000 2.439 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 187 N C 1.428 176.963 175.510 0.041 0.000 1.029 187 N CA 0.698 53.775 53.050 0.045 0.000 0.886 187 N CB -0.016 38.496 38.487 0.043 0.000 1.057 187 N HN 0.375 nan 8.380 nan 0.000 0.437 188 N N 0.687 119.410 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.450 175.981 175.510 0.035 0.000 1.042 188 N CA 0.716 53.786 53.050 0.034 0.000 0.845 188 N CB -0.450 38.055 38.487 0.031 0.000 1.024 188 N HN -0.024 nan 8.380 nan 0.000 0.424 189 V N 1.233 121.170 119.914 0.038 0.000 3.036 189 V HA 0.124 4.244 4.120 -0.000 0.000 0.308 189 V C 1.207 177.332 176.094 0.050 0.000 1.070 189 V CA -0.552 61.773 62.300 0.042 0.000 1.056 189 V CB 1.151 33.000 31.823 0.043 0.000 1.084 189 V HN 0.208 nan 8.190 nan 0.000 0.471 190 L N 0.709 121.966 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.912 178.819 176.870 0.062 0.000 1.168 190 L CA 1.829 56.709 54.840 0.066 0.000 0.966 190 L CB -1.082 41.021 42.059 0.074 0.000 2.052 190 L HN 0.987 nan 8.230 nan 0.000 0.887 191 K N -1.565 118.865 120.400 0.050 0.000 2.057 191 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 191 K C 1.578 178.202 176.600 0.042 0.000 1.050 191 K CA 1.717 58.031 56.287 0.045 0.000 0.935 191 K CB -0.299 32.223 32.500 0.037 0.000 0.715 191 K HN 0.475 nan 8.250 nan 0.000 0.439 192 N N 1.115 119.835 118.700 0.033 0.000 2.244 192 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 192 N C 1.445 176.963 175.510 0.012 0.000 1.016 192 N CA 1.205 54.263 53.050 0.014 0.000 0.866 192 N CB 0.098 38.588 38.487 0.005 0.000 0.980 192 N HN 0.208 nan 8.380 nan 0.000 0.430 193 E N -0.206 120.028 120.200 0.056 0.000 2.106 193 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 193 E C 1.824 178.516 176.600 0.154 0.000 0.984 193 E CA 0.977 57.449 56.400 0.120 0.000 0.806 193 E CB -0.133 29.651 29.700 0.139 0.000 0.750 193 E HN 0.493 nan 8.360 nan 0.000 0.458 194 M N -0.040 119.626 119.600 0.110 0.000 2.319 194 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 194 M C 1.761 178.117 176.300 0.093 0.000 1.068 194 M CA 1.129 56.497 55.300 0.114 0.000 1.118 194 M CB -0.063 32.590 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.515 120.947 120.400 0.053 0.000 2.025 195 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 195 K C 1.975 178.596 176.600 0.035 0.000 1.049 195 K CA 1.261 57.577 56.287 0.047 0.000 0.933 195 K CB -0.145 32.371 32.500 0.027 0.000 0.714 195 K HN 0.438 nan 8.250 nan 0.000 0.438 196 R N -0.187 120.230 120.500 -0.138 0.000 2.193 196 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 196 R C -0.042 175.964 176.300 -0.490 0.000 1.055 196 R CA 0.844 56.669 56.100 -0.459 0.000 0.995 196 R CB -0.115 29.661 30.300 -0.873 0.000 0.893 196 R HN 0.089 nan 8.270 nan 0.000 0.459 197 Y N 1.243 121.599 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 197 Y C 0.609 176.576 175.900 0.112 0.000 0.965 197 Y CA -1.216 56.951 58.100 0.111 0.000 1.208 197 Y CB 2.069 40.581 38.460 0.087 0.000 1.132 197 Y HN -0.218 nan 8.280 nan 0.000 0.469 198 K N 1.870 122.419 120.400 0.248 0.000 2.147 198 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 198 K C 1.800 178.511 176.600 0.185 0.000 1.049 198 K CA 1.284 57.676 56.287 0.176 0.000 0.936 198 K CB 0.004 32.586 32.500 0.137 0.000 0.722 198 K HN 0.908 nan 8.250 nan 0.000 0.446 199 G N 0.699 109.636 108.800 0.229 0.000 2.985 199 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G C 0.331 175.403 174.900 0.288 0.000 1.165 199 G CA -0.333 44.920 45.100 0.255 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.790 123.135 121.223 0.203 0.000 2.395 200 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 200 L C -0.774 176.143 176.870 0.079 0.000 1.223 200 L CA -0.619 54.291 54.840 0.116 0.000 1.093 200 L CB 0.225 42.369 42.059 0.141 0.000 1.349 200 L HN -0.106 nan 8.230 nan 0.000 0.427 201 L N 7.142 128.380 121.223 0.024 0.000 2.321 201 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 201 L C -1.509 175.340 176.870 -0.035 0.000 1.050 201 L CA -1.804 53.053 54.840 0.029 0.000 0.893 201 L CB 0.738 42.860 42.059 0.105 0.000 1.272 201 L HN 0.232 nan 8.230 nan 0.000 0.435 202 P HA -0.253 nan 4.420 nan 0.000 0.215 202 P C 1.656 178.973 177.300 0.029 0.000 1.163 202 P CA 1.354 64.465 63.100 0.018 0.000 0.894 202 P CB 0.363 32.088 31.700 0.041 0.000 0.791 203 K N -0.386 120.040 120.400 0.043 0.000 2.032 203 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 203 K C 1.595 178.227 176.600 0.053 0.000 1.048 203 K CA 2.221 58.544 56.287 0.061 0.000 0.927 203 K CB -0.606 31.928 32.500 0.057 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.429 120.848 120.400 0.031 0.000 2.097 204 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 204 D C 1.884 178.166 176.300 -0.031 0.000 0.989 204 D CA 1.317 55.339 54.000 0.037 0.000 0.827 204 D CB -0.076 40.809 40.800 0.142 0.000 0.966 204 D HN 0.287 nan 8.370 nan 0.000 0.456 205 I N 0.667 121.138 120.570 -0.165 0.000 2.286 205 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 205 I C 2.395 178.551 176.117 0.064 0.000 1.104 205 I CA 0.899 62.107 61.300 -0.154 0.000 1.397 205 I CB -0.300 37.571 38.000 -0.216 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.072 123.949 122.820 0.095 0.000 1.933 206 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 206 A C 2.134 179.851 177.584 0.221 0.000 1.175 206 A CA 1.826 53.949 52.037 0.144 0.000 0.628 206 A CB -0.661 18.417 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.276 118.544 118.700 0.200 0.000 2.188 207 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 207 N C 2.031 177.601 175.510 0.100 0.000 1.018 207 N CA 1.380 54.553 53.050 0.206 0.000 0.858 207 N CB -0.291 38.255 38.487 0.098 0.000 0.989 207 N HN 0.456 nan 8.380 nan 0.000 0.426 208 S N -0.084 115.602 115.700 -0.023 0.000 2.368 208 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 208 S C 1.743 176.165 174.600 -0.296 0.000 1.030 208 S CA 0.870 58.957 58.200 -0.188 0.000 0.999 208 S CB -0.205 62.819 63.200 -0.294 0.000 0.844 208 S HN 0.194 nan 8.310 nan 0.000 0.459 209 F N 0.206 120.032 119.950 -0.207 0.000 2.206 209 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 209 F C 2.037 177.597 175.800 -0.400 0.000 1.090 209 F CA 0.835 58.551 58.000 -0.473 0.000 1.323 209 F CB -0.808 37.930 39.000 -0.437 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.360 120.706 120.300 0.076 0.000 2.165 210 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 210 Y C 2.518 178.456 175.900 0.064 0.000 1.155 210 Y CA 1.847 60.029 58.100 0.137 0.000 1.164 210 Y CB -0.791 37.731 38.460 0.104 0.000 0.978 210 Y HN 0.046 nan 8.280 nan 0.000 0.513 211 E N -0.341 119.947 120.200 0.148 0.000 2.051 211 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 211 E C 2.397 179.019 176.600 0.036 0.000 0.991 211 E CA 1.248 57.680 56.400 0.054 0.000 0.799 211 E CB -0.631 29.062 29.700 -0.012 0.000 0.748 211 E HN 0.205 nan 8.360 nan 0.000 0.449 212 V N -0.221 119.659 119.914 -0.057 0.000 2.407 212 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 212 V C 1.626 177.800 176.094 0.132 0.000 1.055 212 V CA 1.671 63.977 62.300 0.011 0.000 1.049 212 V CB -0.447 31.285 31.823 -0.151 0.000 0.662 212 V HN 0.296 nan 8.190 nan 0.000 0.455 213 F N 0.497 120.565 119.950 0.198 0.000 2.367 213 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 213 F C 2.361 178.228 175.800 0.112 0.000 1.094 213 F CA 1.152 59.252 58.000 0.167 0.000 1.409 213 F CB -0.639 38.455 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.080 120.435 120.200 0.259 0.000 2.051 214 E HA -0.154 4.196 4.350 -0.000 0.000 0.189 214 E C 2.144 178.759 176.600 0.025 0.000 0.979 214 E CA 0.791 57.275 56.400 0.139 0.000 0.803 214 E CB -0.068 29.699 29.700 0.112 0.000 0.761 214 E HN 0.232 nan 8.360 nan 0.000 0.451 215 K N 0.132 120.504 120.400 -0.046 0.000 2.103 215 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 215 K C -0.078 176.186 176.600 -0.560 0.000 1.052 215 K CA 0.931 57.044 56.287 -0.291 0.000 0.945 215 K CB 0.174 32.473 32.500 -0.335 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.568 118.444 119.070 -0.097 0.000 2.675 216 H HA 0.196 4.752 4.556 -0.000 0.000 0.258 216 H C -2.247 172.861 175.328 -0.366 0.000 1.271 216 H CA -1.990 53.807 56.048 -0.418 0.000 1.462 216 H CB 1.592 30.870 29.762 -0.806 0.000 1.467 216 H HN 0.090 nan 8.280 nan 0.000 0.501 217 P HA -0.194 nan 4.420 nan 0.000 0.222 217 P C 1.371 178.707 177.300 0.060 0.000 1.147 217 P CA 1.138 64.277 63.100 0.065 0.000 0.790 217 P CB 0.148 31.928 31.700 0.133 0.000 0.780 218 H N -2.753 116.283 119.070 -0.056 0.000 2.462 218 H HA 0.030 4.586 4.556 -0.000 0.000 0.292 218 H C 1.364 176.768 175.328 0.126 0.000 1.049 218 H CA 0.685 56.588 56.048 -0.241 0.000 1.334 218 H CB -1.060 28.124 29.762 -0.963 0.000 1.404 218 H HN 0.082 nan 8.280 nan 0.000 0.544 219 F N 1.784 121.652 119.950 -0.138 0.000 2.325 219 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 219 F C 2.477 178.502 175.800 0.375 0.000 1.090 219 F CA 0.270 58.361 58.000 0.152 0.000 1.392 219 F CB -0.585 38.485 39.000 0.117 0.000 1.053 219 F HN 0.254 nan 8.300 nan 0.000 0.521 220 I N -0.694 120.160 120.570 0.474 0.000 2.315 220 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 220 I C 2.139 178.407 176.117 0.251 0.000 1.117 220 I CA 1.819 63.215 61.300 0.160 0.000 1.404 220 I CB -0.650 37.285 38.000 -0.108 0.000 1.071 220 I HN 0.002 nan 8.210 nan 0.000 0.419 221 D N 0.459 121.046 120.400 0.312 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.155 178.722 176.300 0.445 0.000 0.982 221 D CA 1.594 55.820 54.000 0.377 0.000 0.828 221 D CB 0.190 41.218 40.800 0.379 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.829 120.990 119.914 0.411 0.000 2.295 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 222 V C 2.347 178.669 176.094 0.380 0.000 1.049 222 V CA 1.543 64.068 62.300 0.375 0.000 1.024 222 V CB -0.767 31.286 31.823 0.384 0.000 0.648 222 V HN 0.177 nan 8.190 nan 0.000 0.447 223 F N 0.563 120.689 119.950 0.293 0.000 2.102 223 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 223 F C 2.254 178.218 175.800 0.274 0.000 1.105 223 F CA 1.769 59.959 58.000 0.317 0.000 1.239 223 F CB -0.379 38.830 39.000 0.350 0.000 0.991 223 F HN -0.063 nan 8.300 nan 0.000 0.474 224 V N 0.068 120.081 119.914 0.164 0.000 2.287 224 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 224 V C 2.241 178.163 176.094 -0.287 0.000 1.053 224 V CA 2.586 64.840 62.300 -0.076 0.000 1.027 224 V CB -0.983 30.732 31.823 -0.179 0.000 0.646 224 V HN 0.401 nan 8.190 nan 0.000 0.447 225 H N -1.466 117.577 119.070 -0.045 0.000 2.457 225 H HA -0.107 4.449 4.556 -0.000 0.000 0.294 225 H C 1.843 177.103 175.328 -0.113 0.000 1.064 225 H CA 1.827 57.842 56.048 -0.056 0.000 1.330 225 H CB -0.223 29.557 29.762 0.030 0.000 1.395 225 H HN 0.524 nan 8.280 nan 0.000 0.541 226 F N 0.739 120.595 119.950 -0.158 0.000 2.128 226 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 226 F C 2.441 177.968 175.800 -0.454 0.000 1.100 226 F CA 1.435 59.283 58.000 -0.252 0.000 1.260 226 F CB -0.777 38.083 39.000 -0.234 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.180 109.281 108.800 -1.165 0.000 2.440 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G C 1.799 175.880 174.900 -1.364 0.000 1.154 227 G CA 1.455 45.442 45.100 -1.855 0.000 0.767 227 G HN 0.503 nan 8.290 nan 0.000 0.552 228 I N 1.262 121.363 120.570 -0.782 0.000 2.252 228 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 228 I C 3.266 179.221 176.117 -0.270 0.000 1.102 228 I CA 0.965 62.086 61.300 -0.300 0.000 1.385 228 I CB -0.192 37.714 38.000 -0.156 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.173 122.811 122.820 -0.304 0.000 1.933 229 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 229 A C 2.243 179.651 177.584 -0.292 0.000 1.175 229 A CA 2.024 53.928 52.037 -0.221 0.000 0.628 229 A CB -0.600 18.315 19.000 -0.142 0.000 0.814 229 A HN 0.452 nan 8.150 nan 0.000 0.444 230 Q N 0.266 119.742 119.800 -0.541 0.000 2.079 230 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 230 Q C 1.876 177.715 176.000 -0.268 0.000 0.974 230 Q CA 2.181 57.677 55.803 -0.512 0.000 0.840 230 Q CB -0.466 27.702 28.738 -0.950 0.000 0.898 230 Q HN 0.479 nan 8.270 nan 0.000 0.430 231 S N -0.228 115.321 115.700 -0.253 0.000 2.603 231 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 231 S C 1.462 176.019 174.600 -0.071 0.000 0.972 231 S CA 0.660 58.797 58.200 -0.105 0.000 0.935 231 S CB -0.003 63.171 63.200 -0.043 0.000 0.769 231 S HN 0.318 nan 8.310 nan 0.000 0.536 232 S N 0.782 116.426 115.700 -0.094 0.000 2.558 232 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 232 S C 1.009 175.579 174.600 -0.050 0.000 0.975 232 S CA 0.029 58.194 58.200 -0.059 0.000 0.912 232 S CB 0.046 63.212 63.200 -0.057 0.000 0.776 232 S HN 0.488 nan 8.310 nan 0.000 0.526 233 T N 1.428 115.945 114.554 -0.061 0.000 2.855 233 T HA 0.090 4.440 4.350 -0.000 0.000 0.322 233 T C 1.295 175.977 174.700 -0.029 0.000 1.088 233 T CA 0.074 62.146 62.100 -0.046 0.000 1.104 233 T CB 0.534 69.370 68.868 -0.052 0.000 0.996 233 T HN 0.250 nan 8.240 nan 0.000 0.549 234 R N 0.973 121.459 120.500 -0.023 0.000 2.119 234 R HA 0.230 4.570 4.340 -0.000 0.000 0.222 234 R C 0.941 177.234 176.300 -0.010 0.000 1.088 234 R CA 1.047 57.138 56.100 -0.016 0.000 0.984 234 R CB -0.059 30.231 30.300 -0.015 0.000 0.884 234 R HN 0.783 nan 8.270 nan 0.000 0.447 235 G N -2.485 106.309 108.800 -0.009 0.000 2.488 235 G HA2 0.492 4.452 3.960 -0.000 0.000 0.301 235 G HA3 0.492 4.452 3.960 -0.000 0.000 0.301 235 G C -1.097 173.804 174.900 0.001 0.000 1.339 235 G CA -0.423 44.676 45.100 -0.002 0.000 0.803 235 G HN 0.395 nan 8.290 nan 0.000 0.482 236 G N -1.184 107.621 108.800 0.010 0.000 2.335 236 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 236 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 236 G C 0.038 174.953 174.900 0.024 0.000 1.261 236 G CA 0.914 46.023 45.100 0.016 0.000 0.871 236 G HN 1.969 nan 8.290 nan 0.000 0.491 237 S N -0.776 114.944 115.700 0.033 0.000 2.634 237 S HA 0.339 4.809 4.470 -0.000 0.000 0.261 237 S C 1.704 176.332 174.600 0.046 0.000 1.271 237 S CA 0.622 58.845 58.200 0.038 0.000 0.985 237 S CB 1.288 64.514 63.200 0.044 0.000 0.968 237 S HN 1.210 nan 8.310 nan 0.000 0.568 238 R N -0.032 120.495 120.500 0.045 0.000 2.115 238 R HA -0.002 4.338 4.340 -0.000 0.000 0.230 238 R C 1.606 177.949 176.300 0.070 0.000 1.111 238 R CA 1.256 57.386 56.100 0.050 0.000 0.976 238 R CB -1.172 29.151 30.300 0.039 0.000 0.870 238 R HN 0.436 nan 8.270 nan 0.000 0.445 239 V N 1.875 121.836 119.914 0.077 0.000 2.427 239 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 239 V C 2.124 178.302 176.094 0.141 0.000 1.051 239 V CA 1.993 64.355 62.300 0.103 0.000 1.048 239 V CB -0.443 31.434 31.823 0.090 0.000 0.666 239 V HN 0.406 nan 8.190 nan 0.000 0.456 240 E N 0.177 120.446 120.200 0.115 0.000 2.204 240 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 240 E C 2.286 178.983 176.600 0.163 0.000 0.989 240 E CA 1.048 57.525 56.400 0.128 0.000 0.824 240 E CB -0.315 29.425 29.700 0.067 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.477 241 G N 1.084 109.954 108.800 0.116 0.000 2.403 241 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 241 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 241 G C 1.576 176.540 174.900 0.108 0.000 1.154 241 G CA 0.220 45.377 45.100 0.095 0.000 0.784 241 G HN 0.084 nan 8.290 nan 0.000 0.538 242 I N -0.177 120.467 120.570 0.123 0.000 2.179 242 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 242 I C 2.386 178.591 176.117 0.147 0.000 1.088 242 I CA 1.051 62.422 61.300 0.117 0.000 1.357 242 I CB -0.275 37.794 38.000 0.116 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 F N 1.800 121.797 119.950 0.079 0.000 2.065 243 F HA -0.320 4.207 4.527 -0.000 0.000 0.298 243 F C 2.481 178.350 175.800 0.115 0.000 1.112 243 F CA 1.727 59.791 58.000 0.106 0.000 1.212 243 F CB -0.451 38.606 39.000 0.096 0.000 0.975 243 F HN 0.026 nan 8.300 nan 0.000 0.476 244 A N 0.314 123.224 122.820 0.150 0.000 1.940 244 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 244 A C 2.464 180.061 177.584 0.020 0.000 1.176 244 A CA 1.852 53.925 52.037 0.060 0.000 0.631 244 A CB -1.849 17.214 19.000 0.106 0.000 0.814 244 A HN 0.567 nan 8.150 nan 0.000 0.446 245 G N -0.351 108.461 108.800 0.021 0.000 2.404 245 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 245 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 245 G C 1.547 176.439 174.900 -0.015 0.000 1.174 245 G CA 0.937 46.042 45.100 0.009 0.000 0.780 245 G HN 0.427 nan 8.290 nan 0.000 0.537 246 L N -0.745 120.459 121.223 -0.033 0.000 2.093 246 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 246 L C 2.553 179.381 176.870 -0.071 0.000 1.085 246 L CA 0.804 55.617 54.840 -0.045 0.000 0.755 246 L CB -0.378 41.666 42.059 -0.026 0.000 0.904 246 L HN 0.241 nan 8.230 nan 0.000 0.435 247 F N -0.080 119.671 119.950 -0.331 0.000 2.186 247 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 247 F C 2.428 178.215 175.800 -0.021 0.000 1.090 247 F CA 1.267 59.093 58.000 -0.292 0.000 1.307 247 F CB -0.010 38.589 39.000 -0.667 0.000 1.019 247 F HN -0.024 nan 8.300 nan 0.000 0.489 248 M N 0.337 119.929 119.600 -0.012 0.000 2.557 248 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 248 M C 1.457 177.705 176.300 -0.087 0.000 1.086 248 M CA 1.054 56.337 55.300 -0.030 0.000 1.096 248 M CB -1.622 30.985 32.600 0.012 0.000 1.424 248 M HN 0.298 nan 8.290 nan 0.000 0.488 249 N N 0.023 118.667 118.700 -0.094 0.000 2.396 249 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 249 N C 1.616 177.040 175.510 -0.143 0.000 1.028 249 N CA 0.878 53.873 53.050 -0.090 0.000 0.893 249 N CB 0.051 38.502 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.541 123.235 122.820 -0.211 0.000 2.014 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 0.574 177.827 177.584 -0.551 0.000 1.163 250 A CA 0.244 52.101 52.037 -0.300 0.000 0.652 250 A CB -0.604 18.257 19.000 -0.232 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.967 120.822 120.300 -0.742 0.000 2.729 251 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 251 Y C 1.328 176.920 175.900 -0.514 0.000 1.208 251 Y CA 0.802 58.397 58.100 -0.843 0.000 1.521 251 Y CB -0.012 38.143 38.460 -0.508 0.000 1.233 251 Y HN 0.520 nan 8.280 nan 0.000 0.539 252 G N 3.502 111.822 108.800 -0.799 0.000 2.132 252 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G C -0.007 174.659 174.900 -0.389 0.000 0.989 252 G CA -0.185 44.607 45.100 -0.514 0.000 0.676 252 G HN 1.193 nan 8.290 nan 0.000 0.522 253 A N -0.338 122.250 122.820 -0.387 0.000 2.401 253 A HA 0.765 5.085 4.320 -0.000 0.000 0.259 253 A C 1.849 179.245 177.584 -0.313 0.000 1.103 253 A CA 1.334 53.198 52.037 -0.289 0.000 0.789 253 A CB 0.449 19.320 19.000 -0.215 0.000 1.035 253 A HN 2.309 nan 8.150 nan 0.000 0.491 254 G N 0.972 109.559 108.800 -0.355 0.000 2.141 254 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G C 0.073 174.483 174.900 -0.816 0.000 0.982 254 G CA 0.546 45.299 45.100 -0.579 0.000 0.662 254 G HN 1.534 nan 8.290 nan 0.000 0.527 255 Q N -1.178 118.310 119.800 -0.520 0.000 2.275 255 Q HA 0.534 4.874 4.340 -0.000 0.000 0.314 255 Q C 0.883 176.667 176.000 -0.361 0.000 0.851 255 Q CA -0.009 55.560 55.803 -0.391 0.000 1.083 255 Q CB 0.490 29.040 28.738 -0.313 0.000 1.341 255 Q HN 0.485 nan 8.270 nan 0.000 0.402 256 V N 0.415 120.048 119.914 -0.469 0.000 2.548 256 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 256 V C 1.841 177.485 176.094 -0.750 0.000 1.055 256 V CA 1.745 63.590 62.300 -0.758 0.000 1.065 256 V CB 0.095 31.240 31.823 -1.129 0.000 0.681 256 V HN 0.549 nan 8.190 nan 0.000 0.462 257 M N -0.874 118.482 119.600 -0.407 0.000 2.213 257 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 257 M C 1.686 178.022 176.300 0.060 0.000 1.062 257 M CA 1.823 57.072 55.300 -0.085 0.000 1.105 257 M CB -0.514 32.115 32.600 0.048 0.000 1.385 257 M HN 0.326 nan 8.290 nan 0.000 0.417 258 L N -0.697 120.511 121.223 -0.024 0.000 2.056 258 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 258 L C 2.304 179.293 176.870 0.198 0.000 1.078 258 L CA 1.804 56.664 54.840 0.035 0.000 0.749 258 L CB -0.547 41.413 42.059 -0.166 0.000 0.901 258 L HN 0.162 nan 8.230 nan 0.000 0.433 259 R N -2.254 118.267 120.500 0.036 0.000 2.093 259 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 259 R C 1.916 178.350 176.300 0.223 0.000 1.101 259 R CA 0.958 57.108 56.100 0.082 0.000 0.979 259 R CB -0.531 29.741 30.300 -0.046 0.000 0.877 259 R HN 0.316 nan 8.270 nan 0.000 0.441 260 W N -0.107 121.200 121.300 0.011 0.000 2.519 260 W HA 0.182 4.842 4.660 -0.000 0.000 0.266 260 W C 2.006 178.525 176.519 -0.001 0.000 1.253 260 W CA 0.971 58.301 57.345 -0.025 0.000 1.274 260 W CB -1.025 28.384 29.460 -0.084 0.000 1.114 260 W HN 0.214 nan 8.180 nan 0.000 0.596 261 G N 0.024 109.006 108.800 0.303 0.000 2.402 261 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G C 1.517 176.544 174.900 0.212 0.000 1.162 261 G CA 1.343 46.607 45.100 0.272 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.742 120.778 119.914 0.204 0.000 2.427 262 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 262 V C 2.631 178.773 176.094 0.081 0.000 1.051 262 V CA 1.421 63.780 62.300 0.097 0.000 1.048 262 V CB -0.391 31.503 31.823 0.120 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.228 122.517 121.223 0.110 0.000 2.017 263 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 263 L C 2.494 179.383 176.870 0.031 0.000 1.073 263 L CA 2.374 57.254 54.840 0.067 0.000 0.745 263 L CB -0.960 41.147 42.059 0.079 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 A N -0.387 122.450 122.820 0.030 0.000 1.940 264 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 264 A C 2.456 180.060 177.584 0.033 0.000 1.176 264 A CA 2.074 54.116 52.037 0.009 0.000 0.631 264 A CB -0.716 18.269 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.146 120.281 120.400 0.044 0.000 2.057 265 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 265 K C 2.071 178.683 176.600 0.019 0.000 1.050 265 K CA 1.695 58.001 56.287 0.032 0.000 0.935 265 K CB -0.330 32.176 32.500 0.010 0.000 0.715 265 K HN 0.384 nan 8.250 nan 0.000 0.439 266 S N 1.041 116.752 115.700 0.018 0.000 2.382 266 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 266 S C 1.868 176.476 174.600 0.012 0.000 1.027 266 S CA 1.440 59.647 58.200 0.012 0.000 0.991 266 S CB -0.203 63.005 63.200 0.013 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.801 119.123 119.914 0.017 0.000 3.461 267 V HA 0.275 4.395 4.120 -0.000 0.000 0.267 267 V C 0.214 176.345 176.094 0.062 0.000 1.186 267 V CA 0.114 62.426 62.300 0.021 0.000 1.154 267 V CB -1.052 30.772 31.823 0.001 0.000 0.802 267 V HN 0.449 nan 8.190 nan 0.000 0.474 268 K N 1.582 122.018 120.400 0.060 0.000 3.393 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.027 176.701 176.600 0.124 0.000 1.004 268 K CA 0.908 57.237 56.287 0.071 0.000 0.764 268 K CB -1.984 30.553 32.500 0.062 0.000 1.373 268 K HN 0.712 nan 8.250 nan 0.000 0.458 269 N N 2.091 120.852 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.273 176.677 175.510 -0.176 0.000 1.222 269 N CA -0.029 53.074 53.050 0.089 0.000 0.930 269 N CB 0.525 39.056 38.487 0.074 0.000 1.083 269 N HN 0.165 nan 8.380 nan 0.000 0.476 270 I N 3.695 123.872 120.570 -0.655 0.000 2.236 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 270 I C 2.011 177.961 176.117 -0.278 0.000 1.102 270 I CA 1.167 62.112 61.300 -0.592 0.000 1.365 270 I CB -0.522 36.887 38.000 -0.985 0.000 1.051 270 I HN 0.640 nan 8.210 nan 0.000 0.420 271 M N -0.672 118.793 119.600 -0.225 0.000 2.629 271 M HA -0.137 4.343 4.480 -0.000 0.000 0.257 271 M C 1.955 178.264 176.300 0.015 0.000 1.071 271 M CA 0.837 56.090 55.300 -0.079 0.000 1.077 271 M CB -1.140 31.413 32.600 -0.079 0.000 1.423 271 M HN 0.141 nan 8.290 nan 0.000 0.508 272 L N -0.415 120.814 121.223 0.010 0.000 2.217 272 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 272 L C 2.327 179.244 176.870 0.078 0.000 1.107 272 L CA 1.357 56.249 54.840 0.086 0.000 0.783 272 L CB -1.713 40.396 42.059 0.083 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 G N -2.605 106.212 108.800 0.029 0.000 2.920 273 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.208 273 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.208 273 G C 0.797 175.710 174.900 0.023 0.000 1.159 273 G CA -0.244 44.862 45.100 0.010 0.000 0.784 273 G HN 0.390 nan 8.290 nan 0.000 0.535 274 H N 0.746 119.800 119.070 -0.028 0.000 2.972 274 H HA 0.192 4.747 4.556 -0.000 0.000 0.343 274 H C 1.718 177.027 175.328 -0.031 0.000 1.054 274 H CA 0.290 56.318 56.048 -0.032 0.000 1.412 274 H CB 1.310 31.055 29.762 -0.029 0.000 1.385 274 H HN 0.059 nan 8.280 nan 0.000 0.600 275 A N 3.642 126.085 122.820 -0.628 0.000 1.917 275 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 275 A C 2.536 180.011 177.584 -0.181 0.000 1.182 275 A CA 2.419 54.233 52.037 -0.373 0.000 0.633 275 A CB -0.929 17.828 19.000 -0.404 0.000 0.819 275 A HN 0.818 nan 8.150 nan 0.000 0.448 276 S N -0.957 114.672 115.700 -0.117 0.000 2.453 276 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 276 S C 1.625 176.266 174.600 0.070 0.000 1.005 276 S CA 1.184 59.326 58.200 -0.096 0.000 0.949 276 S CB -0.455 62.458 63.200 -0.478 0.000 0.774 276 S HN 0.252 nan 8.310 nan 0.000 0.510 277 V N 1.425 121.452 119.914 0.188 0.000 2.535 277 V HA -0.027 4.093 4.120 -0.000 0.000 0.246 277 V C 2.882 179.052 176.094 0.127 0.000 1.045 277 V CA 1.248 63.692 62.300 0.240 0.000 1.058 277 V CB -0.674 31.311 31.823 0.269 0.000 0.689 277 V HN 0.400 nan 8.190 nan 0.000 0.461 278 Q N 0.187 120.022 119.800 0.059 0.000 2.224 278 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 278 Q C 2.390 178.385 176.000 -0.008 0.000 0.970 278 Q CA 1.648 57.451 55.803 0.001 0.000 0.865 278 Q CB -0.538 28.184 28.738 -0.026 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.937 123.770 122.820 0.021 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.864 179.472 177.584 0.041 0.000 1.169 279 A CA 1.302 53.360 52.037 0.035 0.000 0.635 279 A CB -0.244 18.793 19.000 0.063 0.000 0.810 279 A HN 0.374 nan 8.150 nan 0.000 0.445 280 E N -0.762 119.471 120.200 0.056 0.000 2.285 280 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 280 E C 1.796 178.255 176.600 -0.236 0.000 0.997 280 E CA 0.411 56.805 56.400 -0.010 0.000 0.845 280 E CB -0.188 29.567 29.700 0.093 0.000 0.782 280 E HN 0.409 nan 8.360 nan 0.000 0.491 281 M N 1.051 120.529 119.600 -0.202 0.000 2.116 281 M HA -0.278 4.202 4.480 -0.000 0.000 0.255 281 M C 2.194 178.350 176.300 -0.239 0.000 1.075 281 M CA 1.610 56.751 55.300 -0.265 0.000 1.087 281 M CB -0.902 31.597 32.600 -0.169 0.000 1.340 281 M HN 0.190 nan 8.290 nan 0.000 0.402 282 E N 0.033 120.144 120.200 -0.148 0.000 2.085 282 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 282 E C 1.808 178.342 176.600 -0.111 0.000 0.994 282 E CA 1.686 58.026 56.400 -0.099 0.000 0.801 282 E CB 0.089 29.760 29.700 -0.047 0.000 0.743 282 E HN 0.604 nan 8.360 nan 0.000 0.453 283 Q N -0.234 119.474 119.800 -0.153 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.272 178.059 176.000 -0.355 0.000 0.946 283 Q CA 1.149 56.880 55.803 -0.122 0.000 0.877 283 Q CB 0.077 28.889 28.738 0.123 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.824 116.652 119.914 -0.729 0.000 2.548 284 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 284 V C 1.863 177.856 176.094 -0.168 0.000 1.055 284 V CA 1.168 63.040 62.300 -0.714 0.000 1.065 284 V CB -0.584 30.613 31.823 -1.043 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.803 120.619 119.914 -0.163 0.000 2.427 285 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 285 V C 2.761 178.892 176.094 0.061 0.000 1.051 285 V CA 2.379 64.660 62.300 -0.031 0.000 1.048 285 V CB -0.721 31.054 31.823 -0.080 0.000 0.666 285 V HN 0.618 nan 8.190 nan 0.000 0.456 286 E N -0.163 120.056 120.200 0.031 0.000 2.070 286 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 286 E C 2.297 178.981 176.600 0.140 0.000 1.004 286 E CA 1.789 58.234 56.400 0.074 0.000 0.805 286 E CB -0.372 29.363 29.700 0.058 0.000 0.744 286 E HN 0.516 nan 8.360 nan 0.000 0.451 287 V N -0.086 119.922 119.914 0.155 0.000 2.358 287 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 287 V C 1.761 177.917 176.094 0.104 0.000 1.047 287 V CA 1.617 64.027 62.300 0.184 0.000 1.035 287 V CB -0.478 31.469 31.823 0.205 0.000 0.658 287 V HN 0.252 nan 8.190 nan 0.000 0.452 288 Y N 1.177 121.524 120.300 0.080 0.000 2.181 288 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 288 Y C 2.687 178.613 175.900 0.044 0.000 1.146 288 Y CA 2.371 60.499 58.100 0.047 0.000 1.164 288 Y CB -0.200 38.264 38.460 0.007 0.000 0.982 288 Y HN 0.362 nan 8.280 nan 0.000 0.515 289 E N -1.422 118.897 120.200 0.199 0.000 2.150 289 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 289 E C 1.688 178.376 176.600 0.146 0.000 0.985 289 E CA 1.080 57.563 56.400 0.138 0.000 0.814 289 E CB -0.305 29.462 29.700 0.110 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.466 290 Y N 1.183 121.501 120.300 0.031 0.000 2.200 290 Y HA -0.105 4.445 4.550 -0.000 0.000 0.290 290 Y C 2.127 178.017 175.900 -0.016 0.000 1.137 290 Y CA 1.149 59.257 58.100 0.014 0.000 1.163 290 Y CB -0.467 38.006 38.460 0.021 0.000 0.988 290 Y HN -0.037 nan 8.280 nan 0.000 0.518 291 A N 0.063 122.780 122.820 -0.172 0.000 1.930 291 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 291 A C 2.119 179.596 177.584 -0.178 0.000 1.175 291 A CA 1.777 53.647 52.037 -0.279 0.000 0.627 291 A CB -0.660 18.219 19.000 -0.202 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 Q N -0.631 119.135 119.800 -0.056 0.000 2.119 292 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 292 Q C 2.214 178.192 176.000 -0.037 0.000 0.972 292 Q CA 1.614 57.408 55.803 -0.014 0.000 0.847 292 Q CB -0.138 28.624 28.738 0.039 0.000 0.903 292 Q HN 0.675 nan 8.270 nan 0.000 0.433 293 K N 0.812 121.187 120.400 -0.041 0.000 2.026 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 293 K C 1.946 178.500 176.600 -0.077 0.000 1.048 293 K CA 1.054 57.327 56.287 -0.024 0.000 0.929 293 K CB -0.079 32.450 32.500 0.048 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.108 121.207 121.223 -0.207 0.000 2.093 294 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 294 L C 1.662 178.439 176.870 -0.156 0.000 1.085 294 L CA 0.935 55.630 54.840 -0.242 0.000 0.755 294 L CB -0.861 40.892 42.059 -0.510 0.000 0.904 294 L HN 0.614 nan 8.230 nan 0.000 0.435 295 G N -0.122 108.600 108.800 -0.129 0.000 2.556 295 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.283 295 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.283 295 G C 0.883 175.781 174.900 -0.003 0.000 1.177 295 G CA 0.076 45.150 45.100 -0.043 0.000 0.978 295 G HN 0.367 nan 8.290 nan 0.000 0.554 296 G N -0.243 108.606 108.800 0.082 0.000 2.450 296 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 296 G C 1.433 176.425 174.900 0.154 0.000 1.130 296 G CA 1.734 46.971 45.100 0.228 0.000 0.760 296 G HN 0.932 nan 8.290 nan 0.000 0.557 297 E N 0.411 120.627 120.200 0.026 0.000 2.097 297 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 297 E C 2.747 179.206 176.600 -0.235 0.000 1.000 297 E CA 1.012 57.414 56.400 0.002 0.000 0.804 297 E CB -0.224 29.482 29.700 0.009 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.489 122.954 122.820 -0.591 0.000 2.070 298 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 298 A C 2.272 179.472 177.584 -0.639 0.000 1.159 298 A CA 1.376 52.816 52.037 -0.995 0.000 0.656 298 A CB -0.880 17.635 19.000 -0.808 0.000 0.800 298 A HN 0.448 nan 8.150 nan 0.000 0.453 299 G N -0.929 107.446 108.800 -0.710 0.000 2.440 299 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 299 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 299 G C 0.947 175.294 174.900 -0.922 0.000 1.154 299 G CA 1.084 45.384 45.100 -1.333 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.097 118.715 119.950 -0.230 0.000 2.647 300 F HA 0.413 4.940 4.527 -0.000 0.000 0.300 300 F C 1.460 177.319 175.800 0.098 0.000 1.106 300 F CA -1.043 56.914 58.000 -0.071 0.000 1.313 300 F CB 0.374 39.333 39.000 -0.068 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.338 119.953 120.300 -0.016 0.000 2.274 301 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 301 Y C 2.131 177.957 175.900 -0.124 0.000 1.145 301 Y CA 1.409 59.477 58.100 -0.053 0.000 1.203 301 Y CB -0.683 37.716 38.460 -0.102 0.000 0.984 301 Y HN 0.196 nan 8.280 nan 0.000 0.533 302 H N -2.158 116.961 119.070 0.081 0.000 2.486 302 H HA 0.079 4.635 4.556 -0.000 0.000 0.287 302 H C 2.090 177.435 175.328 0.029 0.000 1.010 302 H CA 0.880 56.945 56.048 0.027 0.000 1.324 302 H CB -0.143 29.608 29.762 -0.018 0.000 1.446 302 H HN 0.136 nan 8.280 nan 0.000 0.537 303 I N 0.496 121.154 120.570 0.148 0.000 2.099 303 I HA -0.191 3.979 4.170 -0.000 0.000 0.239 303 I C 0.256 176.437 176.117 0.106 0.000 1.066 303 I CA 1.049 62.421 61.300 0.119 0.000 1.324 303 I CB -0.225 37.880 38.000 0.175 0.000 1.037 303 I HN 0.021 nan 8.210 nan 0.000 0.401 304 L N 1.648 122.950 121.223 0.132 0.000 2.331 304 L HA 0.156 4.496 4.340 -0.000 0.000 0.278 304 L C 0.337 177.239 176.870 0.054 0.000 1.106 304 L CA -0.054 54.852 54.840 0.109 0.000 0.824 304 L CB -0.157 41.985 42.059 0.137 0.000 1.142 304 L HN 0.157 nan 8.230 nan 0.000 0.443 305 N N 2.958 121.684 118.700 0.044 0.000 3.027 305 N HA -0.038 4.702 4.740 -0.000 0.000 0.309 305 N C -0.262 175.207 175.510 -0.070 0.000 1.222 305 N CA 0.038 53.083 53.050 -0.008 0.000 1.187 305 N CB -0.202 38.297 38.487 0.020 0.000 1.458 305 N HN 0.584 nan 8.380 nan 0.000 0.535 306 N N 1.821 120.429 118.700 -0.153 0.000 2.483 306 N HA 0.034 4.774 4.740 -0.000 0.000 0.264 306 N C -1.511 173.832 175.510 -0.278 0.000 1.197 306 N CA -1.181 51.693 53.050 -0.294 0.000 0.927 306 N CB 1.396 39.498 38.487 -0.640 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.072 nan 4.420 nan 0.000 0.218 307 P C 0.485 177.708 177.300 -0.128 0.000 1.148 307 P CA 1.541 64.558 63.100 -0.137 0.000 0.822 307 P CB 0.301 31.944 31.700 -0.097 0.000 0.784 308 K N -0.649 119.645 120.400 -0.176 0.000 2.504 308 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 308 K C 1.934 178.583 176.600 0.081 0.000 1.036 308 K CA 0.644 56.922 56.287 -0.015 0.000 0.984 308 K CB -0.421 32.142 32.500 0.106 0.000 0.788 308 K HN 0.029 nan 8.250 nan 0.000 0.488 309 A N 0.939 123.694 122.820 -0.108 0.000 1.978 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 309 A C 2.032 179.583 177.584 -0.056 0.000 1.170 309 A CA 1.879 53.803 52.037 -0.189 0.000 0.636 309 A CB -0.459 18.112 19.000 -0.717 0.000 0.810 309 A HN 0.217 nan 8.150 nan 0.000 0.448 310 S N 0.002 115.691 115.700 -0.018 0.000 2.399 310 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 310 S C 1.649 176.296 174.600 0.078 0.000 1.022 310 S CA 1.344 59.567 58.200 0.038 0.000 0.983 310 S CB -0.437 62.764 63.200 0.002 0.000 0.803 310 S HN 0.547 nan 8.310 nan 0.000 0.480 311 L N 0.758 122.049 121.223 0.113 0.000 2.265 311 L HA -0.001 4.339 4.340 -0.000 0.000 0.215 311 L C 1.632 178.634 176.870 0.220 0.000 1.117 311 L CA 0.801 55.719 54.840 0.130 0.000 0.782 311 L CB -0.500 41.627 42.059 0.113 0.000 0.914 311 L HN 0.280 nan 8.230 nan 0.000 0.441 312 L N -1.222 120.152 121.223 0.251 0.000 2.591 312 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 312 L C 1.308 178.257 176.870 0.132 0.000 1.133 312 L CA -0.198 54.759 54.840 0.195 0.000 0.880 312 L CB -0.073 42.085 42.059 0.165 0.000 1.033 312 L HN 0.071 nan 8.230 nan 0.000 0.450 313 S N 0.053 115.834 115.700 0.133 0.000 2.549 313 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 313 S C 0.899 175.576 174.600 0.129 0.000 1.321 313 S CA -0.390 57.870 58.200 0.100 0.000 1.054 313 S CB 0.744 63.978 63.200 0.057 0.000 0.899 313 S HN 0.257 nan 8.310 nan 0.000 0.497 314 L N 4.062 125.399 121.223 0.191 0.000 2.664 314 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 314 L C 2.175 179.216 176.870 0.285 0.000 1.113 314 L CA 0.105 55.197 54.840 0.420 0.000 0.896 314 L CB -0.350 42.014 42.059 0.509 0.000 1.163 314 L HN 0.637 nan 8.230 nan 0.000 0.497 315 T N 0.244 114.859 114.554 0.103 0.000 2.849 315 T HA -0.240 4.110 4.350 -0.000 0.000 0.270 315 T C 1.739 176.395 174.700 -0.074 0.000 1.066 315 T CA 1.597 63.721 62.100 0.040 0.000 1.130 315 T CB -0.196 68.684 68.868 0.021 0.000 0.864 315 T HN 0.546 nan 8.240 nan 0.000 0.481 316 Q N 0.479 120.118 119.800 -0.269 0.000 2.508 316 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 316 Q C -0.265 175.385 176.000 -0.583 0.000 0.979 316 Q CA 0.849 56.359 55.803 -0.488 0.000 0.911 316 Q CB -0.527 27.805 28.738 -0.675 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.757 121.758 119.950 0.086 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.803 174.047 175.800 0.082 0.000 1.083 317 F CA -3.075 54.988 58.000 0.105 0.000 1.176 317 F CB 1.232 40.349 39.000 0.196 0.000 1.432 317 F HN -0.134 nan 8.300 nan 0.000 0.482 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.303 178.593 177.300 -0.017 0.000 1.153 318 P CA 1.956 65.011 63.100 -0.074 0.000 0.858 318 P CB 0.190 31.725 31.700 -0.274 0.000 0.789 319 H N -1.397 117.805 119.070 0.221 0.000 2.299 319 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 319 H C 2.121 177.590 175.328 0.235 0.000 1.078 319 H CA 1.029 57.197 56.048 0.200 0.000 1.323 319 H CB -1.366 28.517 29.762 0.202 0.000 1.381 319 H HN 0.113 nan 8.280 nan 0.000 0.498 320 F N 1.952 122.060 119.950 0.263 0.000 2.134 320 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 320 F C 2.532 178.455 175.800 0.206 0.000 1.097 320 F CA 1.156 59.276 58.000 0.200 0.000 1.264 320 F CB -0.276 38.820 39.000 0.161 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.382 115.431 115.700 0.188 0.000 2.382 321 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 321 S C 2.216 176.861 174.600 0.076 0.000 1.027 321 S CA 1.439 59.697 58.200 0.096 0.000 0.991 321 S CB -0.480 62.833 63.200 0.189 0.000 0.823 321 S HN 0.451 nan 8.310 nan 0.000 0.469 322 S N 0.713 116.484 115.700 0.119 0.000 2.355 322 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 322 S C 2.021 176.706 174.600 0.142 0.000 1.031 322 S CA 1.143 59.446 58.200 0.172 0.000 0.993 322 S CB -0.531 62.773 63.200 0.173 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.721 121.659 119.914 0.040 0.000 2.427 323 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 323 V C 2.000 178.031 176.094 -0.105 0.000 1.051 323 V CA 1.602 63.881 62.300 -0.035 0.000 1.048 323 V CB -0.440 31.372 31.823 -0.018 0.000 0.666 323 V HN 0.357 nan 8.190 nan 0.000 0.456 324 V N 0.017 119.818 119.914 -0.190 0.000 2.343 324 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 324 V C 2.500 178.568 176.094 -0.044 0.000 1.051 324 V CA 2.296 64.483 62.300 -0.187 0.000 1.036 324 V CB -0.479 31.130 31.823 -0.357 0.000 0.654 324 V HN 0.522 nan 8.190 nan 0.000 0.451 325 L N 0.120 121.389 121.223 0.076 0.000 2.141 325 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 325 L C 2.428 179.339 176.870 0.069 0.000 1.094 325 L CA 1.968 56.925 54.840 0.195 0.000 0.763 325 L CB -1.151 41.139 42.059 0.384 0.000 0.908 325 L HN 0.474 nan 8.230 nan 0.000 0.437 326 G N -0.150 108.590 108.800 -0.100 0.000 2.414 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G C 1.327 175.998 174.900 -0.381 0.000 1.188 326 G CA 0.943 45.695 45.100 -0.580 0.000 0.783 326 G HN 0.401 nan 8.290 nan 0.000 0.537 327 N N 0.996 119.553 118.700 -0.237 0.000 2.149 327 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 327 N C 2.314 177.653 175.510 -0.285 0.000 1.019 327 N CA 1.738 54.668 53.050 -0.200 0.000 0.857 327 N CB -0.313 38.093 38.487 -0.135 0.000 0.997 327 N HN 0.255 nan 8.380 nan 0.000 0.426 328 A N -0.168 122.413 122.820 -0.397 0.000 1.969 328 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 328 A C 2.258 179.555 177.584 -0.480 0.000 1.169 328 A CA 1.669 53.305 52.037 -0.669 0.000 0.635 328 A CB -0.954 17.312 19.000 -1.224 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.635 121.989 122.820 -0.326 0.000 1.898 329 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 329 A C 2.351 179.815 177.584 -0.200 0.000 1.183 329 A CA 1.531 53.443 52.037 -0.209 0.000 0.622 329 A CB -1.182 17.731 19.000 -0.144 0.000 0.824 329 A HN 0.654 nan 8.150 nan 0.000 0.444 330 G N -0.540 108.121 108.800 -0.233 0.000 2.422 330 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G C 1.149 175.953 174.900 -0.160 0.000 1.140 330 G CA 0.918 45.909 45.100 -0.183 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.791 121.904 121.223 -0.185 0.000 2.599 331 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 331 L C 2.000 178.781 176.870 -0.149 0.000 1.141 331 L CA 0.447 55.189 54.840 -0.164 0.000 0.877 331 L CB -0.560 41.389 42.059 -0.183 0.000 1.009 331 L HN 0.370 nan 8.230 nan 0.000 0.447 332 G N 0.627 109.335 108.800 -0.154 0.000 2.273 332 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G C 0.900 175.730 174.900 -0.118 0.000 1.047 332 G CA 0.759 45.790 45.100 -0.115 0.000 0.869 332 G HN 0.561 nan 8.290 nan 0.000 0.502 333 I N -2.752 117.699 120.570 -0.198 0.000 3.941 333 I HA 0.477 4.647 4.170 -0.000 0.000 0.321 333 I C 1.579 177.608 176.117 -0.147 0.000 1.284 333 I CA 0.253 61.444 61.300 -0.182 0.000 1.226 333 I CB -0.086 37.786 38.000 -0.214 0.000 1.045 333 I HN 0.425 nan 8.210 nan 0.000 0.420 334 M N 0.950 120.421 119.600 -0.214 0.000 2.513 334 M HA 0.804 5.284 4.480 -0.000 0.000 0.250 334 M C 0.497 176.853 176.300 0.095 0.000 1.145 334 M CA -0.118 55.167 55.300 -0.024 0.000 0.948 334 M CB 0.329 32.870 32.600 -0.097 0.000 1.405 334 M HN 0.107 nan 8.290 nan 0.000 0.546 335 G N 1.189 110.108 108.800 0.199 0.000 3.307 335 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G C -0.744 174.241 174.900 0.142 0.000 0.983 335 G CA -0.522 44.670 45.100 0.154 0.000 0.804 335 G HN 0.856 nan 8.290 nan 0.000 0.531 336 E N 1.648 121.929 120.200 0.135 0.000 2.028 336 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 336 E C -0.230 176.475 176.600 0.175 0.000 1.171 336 E CA -0.655 55.822 56.400 0.128 0.000 1.186 336 E CB 0.076 29.822 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.900 122.265 120.300 0.109 0.000 2.436 337 Y HA 0.066 4.616 4.550 -0.000 0.000 0.336 337 Y C 0.895 176.848 175.900 0.088 0.000 1.049 337 Y CA 0.046 58.224 58.100 0.130 0.000 1.294 337 Y CB 0.483 39.103 38.460 0.266 0.000 1.179 337 Y HN 0.178 nan 8.280 nan 0.000 0.520 338 R N 3.953 124.224 120.500 -0.382 0.000 2.391 338 R HA 0.122 4.462 4.340 -0.000 0.000 0.225 338 R C 0.524 176.536 176.300 -0.480 0.000 1.079 338 R CA 0.349 56.245 56.100 -0.340 0.000 1.147 338 R CB -0.251 29.925 30.300 -0.208 0.000 1.103 338 R HN 0.809 nan 8.270 nan 0.000 0.499 339 G N 0.346 108.660 108.800 -0.810 0.000 2.353 339 G HA2 0.222 4.182 3.960 -0.000 0.000 0.284 339 G HA3 0.222 4.182 3.960 -0.000 0.000 0.284 339 G C -0.436 174.383 174.900 -0.135 0.000 1.172 339 G CA -0.183 44.639 45.100 -0.465 0.000 0.854 339 G HN -0.017 nan 8.290 nan 0.000 0.485 340 T N 4.353 118.843 114.554 -0.106 0.000 2.797 340 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 340 T C -2.248 172.395 174.700 -0.094 0.000 0.991 340 T CA -0.919 61.110 62.100 -0.119 0.000 0.979 340 T CB 2.037 70.837 68.868 -0.114 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.337 nan 4.420 nan 0.000 0.281 341 P C 0.451 177.712 177.300 -0.066 0.000 1.252 341 P CA -0.523 62.517 63.100 -0.100 0.000 0.778 341 P CB 1.409 32.976 31.700 -0.223 0.000 0.895 342 R N 1.486 121.977 120.500 -0.015 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.942 177.244 176.300 0.004 0.000 1.100 342 R CA 0.761 56.850 56.100 -0.018 0.000 0.980 342 R CB 0.024 30.307 30.300 -0.029 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.871 119.596 118.700 0.043 0.000 2.511 343 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 343 N C 0.132 175.694 175.510 0.087 0.000 0.971 343 N CA 0.017 53.121 53.050 0.091 0.000 0.938 343 N CB 1.850 40.452 38.487 0.192 0.000 1.131 343 N HN -0.032 nan 8.380 nan 0.000 0.505 344 Q N 2.482 122.315 119.800 0.055 0.000 2.079 344 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 344 Q C 0.677 176.748 176.000 0.118 0.000 0.974 344 Q CA 1.717 57.557 55.803 0.063 0.000 0.840 344 Q CB 0.186 28.938 28.738 0.022 0.000 0.898 344 Q HN 0.588 nan 8.270 nan 0.000 0.430 345 D N -0.292 120.153 120.400 0.076 0.000 2.117 345 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 345 D C 1.844 178.161 176.300 0.028 0.000 0.987 345 D CA 1.032 55.060 54.000 0.048 0.000 0.829 345 D CB -0.017 40.795 40.800 0.020 0.000 0.961 345 D HN 0.300 nan 8.370 nan 0.000 0.460 346 L N -0.064 121.174 121.223 0.025 0.000 2.093 346 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 346 L C 2.497 179.397 176.870 0.049 0.000 1.085 346 L CA 0.736 55.567 54.840 -0.016 0.000 0.755 346 L CB -0.297 41.758 42.059 -0.007 0.000 0.904 346 L HN 0.047 nan 8.230 nan 0.000 0.435 347 Y N 0.796 121.089 120.300 -0.013 0.000 2.114 347 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 347 Y C 2.304 178.197 175.900 -0.011 0.000 1.143 347 Y CA 1.872 59.967 58.100 -0.007 0.000 1.135 347 Y CB -0.149 38.315 38.460 0.007 0.000 0.980 347 Y HN 0.216 nan 8.280 nan 0.000 0.499 348 D N 0.330 120.797 120.400 0.112 0.000 2.144 348 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 348 D C 2.231 178.500 176.300 -0.052 0.000 0.984 348 D CA 1.460 55.469 54.000 0.015 0.000 0.834 348 D CB -0.486 40.370 40.800 0.093 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.027 123.828 122.820 -0.033 0.000 1.930 349 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 349 A C 2.304 179.866 177.584 -0.036 0.000 1.175 349 A CA 1.860 53.879 52.037 -0.031 0.000 0.627 349 A CB -0.453 18.522 19.000 -0.043 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.479 122.293 122.820 -0.080 0.000 1.929 350 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 350 A C 2.135 179.650 177.584 -0.116 0.000 1.176 350 A CA 1.643 53.633 52.037 -0.078 0.000 0.628 350 A CB -0.361 18.575 19.000 -0.108 0.000 0.816 350 A HN 0.442 nan 8.150 nan 0.000 0.444 351 K N -0.048 120.203 120.400 -0.249 0.000 2.057 351 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 351 K C 2.172 178.686 176.600 -0.143 0.000 1.049 351 K CA 1.202 57.320 56.287 -0.282 0.000 0.931 351 K CB -0.295 31.945 32.500 -0.434 0.000 0.714 351 K HN 0.367 nan 8.250 nan 0.000 0.440 352 A N 0.338 123.107 122.820 -0.084 0.000 1.877 352 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 352 A C 2.077 179.656 177.584 -0.008 0.000 1.186 352 A CA 1.395 53.410 52.037 -0.036 0.000 0.620 352 A CB -0.879 18.117 19.000 -0.006 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.508 120.758 120.300 -0.085 0.000 2.242 353 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 353 Y C 2.611 178.465 175.900 -0.078 0.000 1.137 353 Y CA 1.096 59.155 58.100 -0.069 0.000 1.181 353 Y CB -0.382 38.042 38.460 -0.059 0.000 0.989 353 Y HN 0.304 nan 8.280 nan 0.000 0.527 354 A N -0.027 122.758 122.820 -0.059 0.000 1.969 354 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 354 A C 2.045 179.523 177.584 -0.175 0.000 1.169 354 A CA 1.774 53.732 52.037 -0.132 0.000 0.635 354 A CB -0.599 18.335 19.000 -0.109 0.000 0.810 354 A HN 0.609 nan 8.150 nan 0.000 0.445 355 E N -0.563 119.546 120.200 -0.152 0.000 2.150 355 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 355 E C 2.164 178.673 176.600 -0.151 0.000 0.985 355 E CA 1.079 57.399 56.400 -0.133 0.000 0.814 355 E CB -0.100 29.539 29.700 -0.102 0.000 0.752 355 E HN 0.714 nan 8.360 nan 0.000 0.466 356 Q N 0.046 119.724 119.800 -0.203 0.000 2.245 356 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 356 Q C 2.141 177.974 176.000 -0.278 0.000 0.955 356 Q CA 0.493 56.160 55.803 -0.227 0.000 0.870 356 Q CB 0.179 28.769 28.738 -0.247 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.914 121.925 121.223 -0.354 0.000 2.093 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 357 L C 1.893 178.658 176.870 -0.176 0.000 1.085 357 L CA 1.201 55.861 54.840 -0.300 0.000 0.755 357 L CB -0.177 41.704 42.059 -0.297 0.000 0.904 357 L HN 0.178 nan 8.230 nan 0.000 0.435 358 K N -1.097 119.213 120.400 -0.150 0.000 2.522 358 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 358 K C 1.135 177.681 176.600 -0.090 0.000 1.026 358 K CA 0.561 56.783 56.287 -0.107 0.000 1.119 358 K CB 0.326 32.768 32.500 -0.097 0.000 0.856 358 K HN 0.090 nan 8.250 nan 0.000 0.513 359 E N 0.160 120.301 120.200 -0.099 0.000 2.391 359 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 359 E C 0.114 176.672 176.600 -0.070 0.000 0.851 359 E CA 0.084 56.437 56.400 -0.077 0.000 1.059 359 E CB 0.405 30.059 29.700 -0.078 0.000 1.065 359 E HN 0.274 nan 8.360 nan 0.000 0.512 360 N N -0.153 118.496 118.700 -0.085 0.000 2.460 360 N HA 0.475 5.215 4.740 -0.000 0.000 0.296 360 N C -0.003 175.470 175.510 -0.062 0.000 1.319 360 N CA 0.735 53.743 53.050 -0.070 0.000 0.945 360 N CB 0.426 38.864 38.487 -0.081 0.000 1.096 360 N HN 0.084 nan 8.380 nan 0.000 0.538 361 G N -0.284 108.484 108.800 -0.053 0.000 2.344 361 G HA2 0.076 4.036 3.960 -0.000 0.000 0.252 361 G HA3 0.076 4.036 3.960 -0.000 0.000 0.252 361 G C -1.189 173.685 174.900 -0.043 0.000 1.415 361 G CA -0.728 44.342 45.100 -0.050 0.000 1.224 361 G HN 0.309 nan 8.290 nan 0.000 0.616 362 V N 3.643 123.533 119.914 -0.040 0.000 2.532 362 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 362 V C 0.941 176.986 176.094 -0.083 0.000 1.041 362 V CA -1.267 61.013 62.300 -0.033 0.000 0.926 362 V CB 1.724 33.546 31.823 -0.002 0.000 0.992 362 V HN 0.584 nan 8.190 nan 0.000 0.457 363 I N 3.406 123.893 120.570 -0.138 0.000 2.471 363 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 363 I C 0.357 176.214 176.117 -0.435 0.000 1.079 363 I CA 0.185 61.265 61.300 -0.367 0.000 1.398 363 I CB 0.037 37.667 38.000 -0.616 0.000 1.403 363 I HN 0.631 nan 8.210 nan 0.000 0.530 364 N N 5.958 124.453 118.700 -0.342 0.000 2.500 364 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 364 N C 0.353 175.726 175.510 -0.229 0.000 1.022 364 N CA -0.236 52.701 53.050 -0.189 0.000 0.935 364 N CB 0.291 38.726 38.487 -0.087 0.000 1.147 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.603 120.901 120.300 -0.003 0.000 2.509 365 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 365 Y C 2.362 178.261 175.900 -0.003 0.000 1.133 365 Y CA 0.750 58.849 58.100 -0.003 0.000 1.283 365 Y CB -0.002 38.456 38.460 -0.003 0.000 1.001 365 Y HN 0.571 nan 8.280 nan 0.000 0.555 366 S N -1.273 114.495 115.700 0.113 0.000 2.453 366 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 366 S C 1.882 176.502 174.600 0.034 0.000 1.005 366 S CA 1.003 59.243 58.200 0.066 0.000 0.949 366 S CB -0.975 62.254 63.200 0.049 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.523 121.444 119.914 0.012 0.000 2.358 367 V HA 0.041 4.161 4.120 -0.000 0.000 0.246 367 V C 1.206 177.302 176.094 0.003 0.000 1.047 367 V CA 0.909 63.207 62.300 -0.004 0.000 1.035 367 V CB -0.993 30.814 31.823 -0.027 0.000 0.658 367 V HN 0.377 nan 8.190 nan 0.000 0.452 368 L N 0.796 122.026 121.223 0.011 0.000 2.439 368 L HA 0.143 4.483 4.340 -0.000 0.000 0.269 368 L C 0.279 177.167 176.870 0.030 0.000 1.179 368 L CA 0.437 55.289 54.840 0.020 0.000 0.828 368 L CB -0.177 41.901 42.059 0.033 0.000 1.106 368 L HN 0.133 nan 8.230 nan 0.000 0.467 369 D N 2.488 122.901 120.400 0.022 0.000 3.032 369 D HA 0.236 4.876 4.640 -0.000 0.000 0.241 369 D C -0.372 175.942 176.300 0.024 0.000 1.196 369 D CA 0.050 54.063 54.000 0.020 0.000 0.927 369 D CB -0.292 40.515 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.411 121.655 121.223 0.035 0.000 2.416 370 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 370 L C 1.469 178.352 176.870 0.022 0.000 1.161 370 L CA 0.068 54.929 54.840 0.035 0.000 0.845 370 L CB 0.865 42.957 42.059 0.055 0.000 1.119 370 L HN 0.160 nan 8.230 nan 0.000 0.464 371 T N 0.956 115.519 114.554 0.015 0.000 3.244 371 T HA 0.213 4.563 4.350 -0.000 0.000 0.186 371 T C 0.483 175.185 174.700 0.003 0.000 0.768 371 T CA 0.148 62.253 62.100 0.008 0.000 2.211 371 T CB -0.007 68.865 68.868 0.006 0.000 2.114 371 T HN 0.606 nan 8.240 nan 0.000 0.420 372 A N 1.934 124.754 122.820 -0.000 0.000 2.376 372 A HA 0.419 4.739 4.320 -0.000 0.000 0.298 372 A C -0.104 177.474 177.584 -0.010 0.000 1.271 372 A CA -0.234 51.799 52.037 -0.006 0.000 0.926 372 A CB -0.567 18.430 19.000 -0.005 0.000 1.141 372 A HN 0.549 nan 8.150 nan 0.000 0.539 373 E N 1.715 121.904 120.200 -0.018 0.000 2.194 373 E HA 0.241 4.591 4.350 -0.000 0.000 0.284 373 E C 0.239 176.814 176.600 -0.042 0.000 1.035 373 E CA -0.016 56.365 56.400 -0.032 0.000 0.836 373 E CB 0.560 30.230 29.700 -0.050 0.000 1.070 373 E HN 0.738 nan 8.360 nan 0.000 0.401 374 E N 4.164 124.340 120.200 -0.039 0.000 2.758 374 E HA 0.095 4.445 4.350 -0.000 0.000 0.215 374 E C 0.755 177.327 176.600 -0.046 0.000 0.985 374 E CA 0.089 56.466 56.400 -0.038 0.000 1.102 374 E CB 0.401 30.087 29.700 -0.023 0.000 1.042 374 E HN 0.649 nan 8.360 nan 0.000 0.480 375 L N 0.620 121.803 121.223 -0.065 0.000 2.201 375 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 375 L C 1.888 178.702 176.870 -0.093 0.000 1.105 375 L CA 1.079 55.877 54.840 -0.071 0.000 0.775 375 L CB -0.134 41.874 42.059 -0.084 0.000 0.913 375 L HN 0.145 nan 8.230 nan 0.000 0.440 376 E N 0.423 120.552 120.200 -0.119 0.000 2.204 376 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 376 E C 2.232 178.796 176.600 -0.061 0.000 0.990 376 E CA 1.029 57.365 56.400 -0.107 0.000 0.821 376 E CB -0.116 29.518 29.700 -0.110 0.000 0.750 376 E HN 0.536 nan 8.360 nan 0.000 0.477 377 A N 0.955 123.746 122.820 -0.048 0.000 2.021 377 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 377 A C 1.392 178.963 177.584 -0.023 0.000 1.163 377 A CA 0.166 52.184 52.037 -0.031 0.000 0.676 377 A CB -0.131 18.853 19.000 -0.026 0.000 0.818 377 A HN 0.032 nan 8.150 nan 0.000 0.453 378 I N 0.000 120.556 120.570 -0.023 0.000 2.984 378 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 378 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 378 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494