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 9rub_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQSSRYVNLA LKEEDLIAGG EHVLCAYIMK PKAGYGYVAT AAHFAAESST DATA SEQUENCE GTNVEVCTTD DFTRGVDALV YEVDEARELT KIAYPVALFD RNITDGKAMI DATA SEQUENCE ASFLTLTMGN NQGMGDVEYA KMHDFYVPEA YRALFDGPSV NISALWKVLG DATA SEQUENCE RPEVDGGLVV GTIIKPKLGL RPKPFAEACH AFWLGGDFIK NDEPQGNQPF DATA SEQUENCE APLRDTIALV ADAMRRAQDE TGEAKLFSAN ITADDPFEII ARGEYVLETF DATA SEQUENCE GENASHVALL VDGYVAGAAA ITTARRRFPD NFLHYHRAGH GAVTSPQSKR DATA SEQUENCE GYTAFVHCKM ARLQGASGIH TGTMGFGKME GESSDRAIAY MLTQDEAQGP DATA SEQUENCE FYRQSWGGMK ACTPIISGGM NALRMPGFFE NLGNANVILT AGGGAFGHID DATA SEQUENCE GPVAGARSLR QAWQAWRDGV PVLDYAREHK ELARAFESFP GDADQIYPGW DATA SEQUENCE RKALGVED 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 3 Q N -1.212 118.562 119.800 -0.044 0.000 2.023 3 Q HA -0.326 4.015 4.340 0.002 0.000 0.149 3 Q C -0.360 175.650 176.000 0.016 0.000 0.999 3 Q CA 2.266 58.032 55.803 -0.061 0.000 1.456 3 Q CB -1.961 26.702 28.738 -0.125 0.000 1.540 3 Q HN 1.123 nan 8.270 nan 0.000 0.847 4 S N -2.388 113.338 115.700 0.044 0.000 2.395 4 S HA 0.178 4.649 4.470 0.002 0.000 0.292 4 S C -0.524 174.125 174.600 0.081 0.000 0.717 4 S CA -0.054 58.200 58.200 0.090 0.000 1.431 4 S CB -0.269 63.057 63.200 0.209 0.000 1.757 4 S HN 0.684 nan 8.310 nan 0.000 0.421 5 S N -0.109 115.638 115.700 0.078 0.000 3.004 5 S HA 0.118 4.589 4.470 0.002 0.000 0.244 5 S C 0.802 175.417 174.600 0.025 0.000 0.870 5 S CA 0.060 58.291 58.200 0.051 0.000 1.267 5 S CB 0.373 63.589 63.200 0.026 0.000 1.208 5 S HN 0.753 nan 8.310 nan 0.000 0.624 6 R N 0.497 121.013 120.500 0.027 0.000 2.175 6 R HA 0.227 4.568 4.340 0.002 0.000 0.202 6 R C 0.386 176.562 176.300 -0.206 0.000 1.018 6 R CA 0.570 56.594 56.100 -0.127 0.000 1.029 6 R CB -0.302 29.869 30.300 -0.215 0.000 0.959 6 R HN 0.316 nan 8.270 nan 0.000 0.480 7 Y N 1.737 122.040 120.300 0.006 0.000 2.547 7 Y HA 0.244 4.795 4.550 0.002 0.000 0.325 7 Y C 0.080 175.982 175.900 0.003 0.000 1.165 7 Y CA -0.289 57.813 58.100 0.004 0.000 1.300 7 Y CB 0.773 39.233 38.460 0.001 0.000 1.126 7 Y HN 0.010 nan 8.280 nan 0.000 0.513 8 V N -1.399 118.578 119.914 0.105 0.000 2.932 8 V HA 0.669 4.790 4.120 0.002 0.000 0.307 8 V C -1.311 174.812 176.094 0.049 0.000 1.147 8 V CA -0.751 61.595 62.300 0.076 0.000 0.951 8 V CB 2.518 34.380 31.823 0.065 0.000 1.031 8 V HN 0.136 nan 8.190 nan 0.000 0.426 9 N N 3.899 122.633 118.700 0.057 0.000 3.153 9 N HA 0.222 4.963 4.740 0.002 0.000 0.208 9 N C -0.608 174.945 175.510 0.072 0.000 1.462 9 N CA -0.328 52.751 53.050 0.049 0.000 0.754 9 N CB 1.128 39.638 38.487 0.038 0.000 1.558 9 N HN 0.651 nan 8.380 nan 0.000 0.605 10 L N 1.333 122.595 121.223 0.064 0.000 2.693 10 L HA 0.332 4.673 4.340 0.002 0.000 0.242 10 L C 1.672 178.578 176.870 0.061 0.000 1.157 10 L CA 0.670 55.554 54.840 0.073 0.000 0.929 10 L CB -0.647 41.443 42.059 0.051 0.000 1.103 10 L HN 0.637 nan 8.230 nan 0.000 0.430 11 A N -1.842 121.005 122.820 0.045 0.000 2.324 11 A HA 0.229 4.550 4.320 0.002 0.000 0.220 11 A C 0.659 178.250 177.584 0.012 0.000 1.209 11 A CA -0.269 51.784 52.037 0.025 0.000 0.918 11 A CB 0.077 19.085 19.000 0.015 0.000 0.959 11 A HN 0.120 nan 8.150 nan 0.000 0.507 12 L N 1.380 122.614 121.223 0.018 0.000 2.462 12 L HA 0.218 4.559 4.340 0.002 0.000 0.272 12 L C 0.107 176.945 176.870 -0.054 0.000 1.166 12 L CA 0.405 55.228 54.840 -0.029 0.000 0.880 12 L CB 0.151 42.193 42.059 -0.028 0.000 1.142 12 L HN 0.144 nan 8.230 nan 0.000 0.473 13 K N 3.580 123.934 120.400 -0.076 0.000 2.276 13 K HA 0.078 4.399 4.320 0.002 0.000 0.283 13 K C 1.085 177.579 176.600 -0.177 0.000 1.044 13 K CA -0.211 56.026 56.287 -0.083 0.000 0.944 13 K CB 0.746 33.214 32.500 -0.054 0.000 1.012 13 K HN 0.519 nan 8.250 nan 0.000 0.472 14 E N 2.989 123.079 120.200 -0.184 0.000 2.147 14 E HA -0.274 4.077 4.350 0.002 0.000 0.199 14 E C 0.702 177.161 176.600 -0.234 0.000 1.005 14 E CA 1.788 58.016 56.400 -0.286 0.000 0.810 14 E CB 0.380 30.028 29.700 -0.087 0.000 0.736 14 E HN 0.684 nan 8.360 nan 0.000 0.460 15 E N -0.575 119.540 120.200 -0.141 0.000 2.250 15 E HA -0.066 4.285 4.350 0.002 0.000 0.192 15 E C 1.568 178.108 176.600 -0.101 0.000 0.986 15 E CA 0.338 56.674 56.400 -0.106 0.000 0.849 15 E CB -0.025 29.642 29.700 -0.055 0.000 0.797 15 E HN 0.099 nan 8.360 nan 0.000 0.482 16 D N 1.158 121.496 120.400 -0.103 0.000 2.194 16 D HA 0.009 4.650 4.640 0.002 0.000 0.204 16 D C 2.064 178.307 176.300 -0.096 0.000 0.964 16 D CA 0.483 54.437 54.000 -0.077 0.000 0.846 16 D CB 0.234 40.995 40.800 -0.064 0.000 0.962 16 D HN 0.172 nan 8.370 nan 0.000 0.490 17 L N 0.538 121.658 121.223 -0.171 0.000 2.044 17 L HA -0.089 4.252 4.340 0.002 0.000 0.205 17 L C 2.562 179.346 176.870 -0.144 0.000 1.075 17 L CA 0.600 55.312 54.840 -0.214 0.000 0.747 17 L CB -0.194 41.625 42.059 -0.400 0.000 0.903 17 L HN 0.004 nan 8.230 nan 0.000 0.435 18 I N 0.074 120.512 120.570 -0.221 0.000 2.099 18 I HA -0.330 3.841 4.170 0.002 0.000 0.239 18 I C 2.798 178.871 176.117 -0.073 0.000 1.066 18 I CA 1.499 62.623 61.300 -0.294 0.000 1.324 18 I CB -0.614 37.160 38.000 -0.376 0.000 1.037 18 I HN 0.228 nan 8.210 nan 0.000 0.401 19 A N 0.971 123.761 122.820 -0.049 0.000 1.978 19 A HA -0.132 4.189 4.320 0.002 0.000 0.220 19 A C 2.403 180.012 177.584 0.041 0.000 1.170 19 A CA 1.904 53.947 52.037 0.009 0.000 0.636 19 A CB -1.327 17.671 19.000 -0.003 0.000 0.810 19 A HN 0.514 nan 8.150 nan 0.000 0.448 20 G N -1.208 107.619 108.800 0.044 0.000 2.408 20 G HA2 0.226 4.187 3.960 0.002 0.000 0.217 20 G HA3 0.226 4.187 3.960 0.002 0.000 0.217 20 G C 1.372 176.340 174.900 0.114 0.000 1.150 20 G CA 0.787 45.932 45.100 0.075 0.000 0.776 20 G HN 1.718 nan 8.290 nan 0.000 0.542 21 G N -0.191 108.696 108.800 0.146 0.000 2.221 21 G HA2 -0.258 3.703 3.960 0.002 0.000 0.265 21 G HA3 -0.258 3.703 3.960 0.002 0.000 0.265 21 G C 0.814 175.835 174.900 0.201 0.000 1.041 21 G CA 0.781 45.996 45.100 0.191 0.000 0.807 21 G HN 0.495 nan 8.290 nan 0.000 0.502 22 E N -0.634 119.712 120.200 0.243 0.000 2.415 22 E HA 0.071 4.422 4.350 0.002 0.000 0.197 22 E C 0.188 176.819 176.600 0.050 0.000 1.007 22 E CA 0.367 56.843 56.400 0.128 0.000 0.890 22 E CB 0.348 30.061 29.700 0.022 0.000 0.891 22 E HN 0.755 nan 8.360 nan 0.000 0.496 23 H N -1.269 117.922 119.070 0.201 0.000 2.524 23 H HA 0.328 4.885 4.556 0.002 0.000 0.353 23 H C -0.717 174.825 175.328 0.357 0.000 1.136 23 H CA -0.669 55.540 56.048 0.269 0.000 1.193 23 H CB 2.007 31.899 29.762 0.216 0.000 1.558 23 H HN -0.259 nan 8.280 nan 0.000 0.515 24 V N 4.977 125.218 119.914 0.545 0.000 2.427 24 V HA 0.132 4.253 4.120 0.002 0.000 0.268 24 V C 0.117 176.586 176.094 0.625 0.000 1.046 24 V CA -0.338 62.296 62.300 0.557 0.000 0.970 24 V CB -0.270 31.881 31.823 0.546 0.000 1.001 24 V HN 0.462 nan 8.190 nan 0.000 0.476 25 L N 4.402 125.918 121.223 0.488 0.000 2.375 25 L HA 0.692 5.033 4.340 0.002 0.000 0.268 25 L C -0.147 176.996 176.870 0.455 0.000 1.058 25 L CA -0.277 54.840 54.840 0.462 0.000 0.803 25 L CB 1.380 43.597 42.059 0.262 0.000 1.212 25 L HN 0.543 nan 8.230 nan 0.000 0.451 26 C N 0.967 120.619 119.300 0.587 0.000 2.889 26 C HA 0.904 5.365 4.460 0.002 0.000 0.307 26 C C -0.253 175.002 174.990 0.442 0.000 1.251 26 C CA -0.627 58.711 59.018 0.533 0.000 1.593 26 C CB 1.858 29.979 27.740 0.635 0.000 2.104 26 C HN 0.910 nan 8.230 nan 0.000 0.476 27 A N 1.800 124.746 122.820 0.210 0.000 2.446 27 A HA 0.782 5.103 4.320 0.002 0.000 0.282 27 A C -1.632 175.918 177.584 -0.058 0.000 1.102 27 A CA -0.266 51.772 52.037 0.002 0.000 0.737 27 A CB 0.379 19.176 19.000 -0.338 0.000 1.212 27 A HN 0.730 nan 8.150 nan 0.000 0.434 28 Y N 0.860 121.141 120.300 -0.030 0.000 2.587 28 Y HA 0.667 5.218 4.550 0.001 0.000 0.337 28 Y C 0.211 176.068 175.900 -0.072 0.000 1.065 28 Y CA -1.558 56.561 58.100 0.031 0.000 1.126 28 Y CB 1.545 40.008 38.460 0.006 0.000 1.279 28 Y HN 0.497 nan 8.280 nan 0.000 0.489 29 I N 4.330 125.005 120.570 0.177 0.000 2.359 29 I HA 0.345 4.516 4.170 0.002 0.000 0.284 29 I C -0.752 175.496 176.117 0.218 0.000 1.018 29 I CA -0.422 60.943 61.300 0.109 0.000 1.173 29 I CB 0.856 38.859 38.000 0.004 0.000 1.326 29 I HN 0.481 nan 8.210 nan 0.000 0.462 30 M N 8.271 127.955 119.600 0.141 0.000 2.324 30 M HA 0.416 4.897 4.480 0.002 0.000 0.288 30 M C -2.107 174.193 176.300 0.001 0.000 1.097 30 M CA -0.577 54.736 55.300 0.021 0.000 0.928 30 M CB 2.588 35.015 32.600 -0.288 0.000 1.648 30 M HN 0.450 nan 8.290 nan 0.000 0.460 31 K N 6.281 126.557 120.400 -0.206 0.000 2.358 31 K HA 0.631 4.952 4.320 0.002 0.000 0.260 31 K C -2.780 173.648 176.600 -0.287 0.000 0.956 31 K CA -1.513 54.654 56.287 -0.200 0.000 0.834 31 K CB 1.977 34.266 32.500 -0.350 0.000 1.102 31 K HN 0.371 nan 8.250 nan 0.000 0.431 32 P HA 0.055 nan 4.420 nan 0.000 0.271 32 P C -0.638 176.618 177.300 -0.074 0.000 1.218 32 P CA -0.261 62.730 63.100 -0.180 0.000 0.780 32 P CB 0.548 32.162 31.700 -0.144 0.000 0.901 33 K N 1.250 121.627 120.400 -0.038 0.000 2.440 33 K HA 0.164 4.485 4.320 0.002 0.000 0.270 33 K C 0.409 177.117 176.600 0.179 0.000 0.980 33 K CA -0.013 56.312 56.287 0.062 0.000 0.953 33 K CB 0.203 32.759 32.500 0.094 0.000 0.925 33 K HN 0.569 nan 8.250 nan 0.000 0.497 34 A N 1.532 124.409 122.820 0.095 0.000 2.558 34 A HA 0.214 4.535 4.320 0.002 0.000 0.262 34 A C 1.203 178.795 177.584 0.014 0.000 1.049 34 A CA 1.257 53.327 52.037 0.055 0.000 0.804 34 A CB -0.962 18.053 19.000 0.025 0.000 0.957 34 A HN 0.928 nan 8.150 nan 0.000 0.520 35 G N 1.826 110.614 108.800 -0.020 0.000 2.541 35 G HA2 -0.184 3.777 3.960 0.002 0.000 0.201 35 G HA3 -0.184 3.777 3.960 0.002 0.000 0.201 35 G C 0.128 174.904 174.900 -0.206 0.000 1.026 35 G CA -0.012 44.992 45.100 -0.161 0.000 0.687 35 G HN 0.710 nan 8.290 nan 0.000 0.492 36 Y N 1.958 122.245 120.300 -0.021 0.000 2.379 36 Y HA 0.474 5.025 4.550 0.001 0.000 0.337 36 Y C 1.586 177.473 175.900 -0.021 0.000 1.238 36 Y CA 0.515 58.599 58.100 -0.026 0.000 1.405 36 Y CB 0.628 39.061 38.460 -0.044 0.000 1.310 36 Y HN 0.381 nan 8.280 nan 0.000 0.569 37 G N 0.743 109.638 108.800 0.158 0.000 2.594 37 G HA2 -0.044 3.917 3.960 0.002 0.000 0.243 37 G HA3 -0.044 3.917 3.960 0.002 0.000 0.243 37 G C 0.040 174.977 174.900 0.062 0.000 1.229 37 G CA -0.219 44.942 45.100 0.102 0.000 0.843 37 G HN 0.809 nan 8.290 nan 0.000 0.578 38 Y N 1.167 121.477 120.300 0.016 0.000 2.138 38 Y HA -0.092 4.459 4.550 0.001 0.000 0.286 38 Y C 2.919 178.805 175.900 -0.024 0.000 1.115 38 Y CA 2.411 60.500 58.100 -0.018 0.000 1.105 38 Y CB -0.427 38.014 38.460 -0.032 0.000 1.004 38 Y HN 0.334 nan 8.280 nan 0.000 0.494 39 V N -0.212 119.777 119.914 0.125 0.000 2.250 39 V HA -0.337 3.784 4.120 0.002 0.000 0.250 39 V C 2.229 178.320 176.094 -0.004 0.000 1.060 39 V CA 2.317 64.653 62.300 0.059 0.000 1.030 39 V CB -1.914 29.954 31.823 0.075 0.000 0.643 39 V HN 0.426 nan 8.190 nan 0.000 0.445 40 A N 0.201 123.028 122.820 0.011 0.000 1.908 40 A HA -0.183 4.138 4.320 0.002 0.000 0.218 40 A C 2.354 179.931 177.584 -0.011 0.000 1.181 40 A CA 2.819 54.869 52.037 0.021 0.000 0.627 40 A CB -1.413 17.620 19.000 0.054 0.000 0.818 40 A HN 0.643 nan 8.150 nan 0.000 0.445 41 T N -0.090 114.409 114.554 -0.091 0.000 2.904 41 T HA 0.113 4.464 4.350 0.002 0.000 0.267 41 T C 2.166 176.729 174.700 -0.228 0.000 1.059 41 T CA 1.222 63.211 62.100 -0.185 0.000 1.137 41 T CB -0.300 68.385 68.868 -0.305 0.000 0.879 41 T HN 0.589 nan 8.240 nan 0.000 0.467 42 A N 1.653 124.310 122.820 -0.272 0.000 1.855 42 A HA 0.247 4.568 4.320 0.002 0.000 0.215 42 A C 2.646 180.169 177.584 -0.102 0.000 1.191 42 A CA 1.601 53.486 52.037 -0.253 0.000 0.613 42 A CB -1.181 17.696 19.000 -0.205 0.000 0.829 42 A HN 0.474 nan 8.150 nan 0.000 0.442 43 A N -1.213 121.585 122.820 -0.036 0.000 2.019 43 A HA -0.194 4.127 4.320 0.002 0.000 0.219 43 A C 1.981 179.544 177.584 -0.034 0.000 1.164 43 A CA 1.815 53.857 52.037 0.008 0.000 0.644 43 A CB -0.956 18.090 19.000 0.076 0.000 0.805 43 A HN 0.844 nan 8.150 nan 0.000 0.449 44 H N -2.398 116.598 119.070 -0.123 0.000 2.261 44 H HA -0.166 4.391 4.556 0.002 0.000 0.301 44 H C 1.952 177.187 175.328 -0.154 0.000 1.067 44 H CA 1.621 57.577 56.048 -0.152 0.000 1.297 44 H CB -0.282 29.397 29.762 -0.139 0.000 1.377 44 H HN 0.435 nan 8.280 nan 0.000 0.492 45 F N 1.554 121.314 119.950 -0.318 0.000 2.154 45 F HA -0.231 4.296 4.527 0.001 0.000 0.301 45 F C 2.491 178.116 175.800 -0.292 0.000 1.087 45 F CA 1.441 59.216 58.000 -0.375 0.000 1.274 45 F CB -0.748 38.020 39.000 -0.386 0.000 1.009 45 F HN 0.295 nan 8.300 nan 0.000 0.485 46 A N 0.138 122.964 122.820 0.010 0.000 1.873 46 A HA -0.014 4.307 4.320 0.002 0.000 0.215 46 A C 2.470 179.893 177.584 -0.268 0.000 1.186 46 A CA 1.764 53.747 52.037 -0.090 0.000 0.616 46 A CB -1.564 17.393 19.000 -0.072 0.000 0.823 46 A HN 0.472 nan 8.150 nan 0.000 0.442 47 A N -0.344 122.164 122.820 -0.520 0.000 1.883 47 A HA -0.207 4.114 4.320 0.002 0.000 0.217 47 A C 1.929 179.320 177.584 -0.323 0.000 1.186 47 A CA 2.195 53.772 52.037 -0.766 0.000 0.624 47 A CB -0.543 17.997 19.000 -0.767 0.000 0.822 47 A HN 0.464 nan 8.150 nan 0.000 0.444 48 E N 0.060 120.125 120.200 -0.225 0.000 2.472 48 E HA -0.008 4.343 4.350 0.002 0.000 0.200 48 E C 1.544 178.010 176.600 -0.224 0.000 1.046 48 E CA 1.064 57.331 56.400 -0.222 0.000 0.871 48 E CB -0.108 29.383 29.700 -0.347 0.000 0.806 48 E HN 0.550 nan 8.360 nan 0.000 0.533 49 S N -1.605 113.987 115.700 -0.181 0.000 2.526 49 S HA 0.104 4.575 4.470 0.002 0.000 0.220 49 S C 1.317 175.935 174.600 0.031 0.000 1.017 49 S CA 0.241 58.406 58.200 -0.059 0.000 0.930 49 S CB 0.600 63.835 63.200 0.058 0.000 0.856 49 S HN 0.288 nan 8.310 nan 0.000 0.497 50 S N 2.085 117.778 115.700 -0.011 0.000 2.885 50 S HA 0.071 4.542 4.470 0.002 0.000 0.172 50 S C 1.778 176.404 174.600 0.044 0.000 0.703 50 S CA 0.652 58.888 58.200 0.060 0.000 0.820 50 S CB -0.967 62.330 63.200 0.161 0.000 0.766 50 S HN 0.430 nan 8.310 nan 0.000 0.605 51 T N -1.766 112.844 114.554 0.093 0.000 3.000 51 T HA 0.558 4.909 4.350 0.002 0.000 0.248 51 T C 1.511 176.247 174.700 0.061 0.000 1.034 51 T CA 0.714 62.876 62.100 0.104 0.000 1.060 51 T CB -0.336 68.664 68.868 0.220 0.000 0.983 51 T HN 1.141 nan 8.240 nan 0.000 0.482 52 G N 1.578 110.387 108.800 0.015 0.000 2.559 52 G HA2 -0.287 3.674 3.960 0.002 0.000 0.282 52 G HA3 -0.287 3.674 3.960 0.002 0.000 0.282 52 G C 0.342 175.260 174.900 0.031 0.000 1.177 52 G CA 0.686 45.784 45.100 -0.003 0.000 0.960 52 G HN 1.227 nan 8.290 nan 0.000 0.540 53 T N 0.652 115.220 114.554 0.024 0.000 3.389 53 T HA -0.217 4.134 4.350 0.002 0.000 0.422 53 T C 1.207 175.911 174.700 0.007 0.000 0.767 53 T CA 1.674 63.788 62.100 0.024 0.000 2.199 53 T CB -1.679 67.214 68.868 0.042 0.000 1.700 53 T HN 1.101 nan 8.240 nan 0.000 0.698 54 N N -0.380 118.315 118.700 -0.008 0.000 1.867 54 N HA -0.231 4.510 4.740 0.002 0.000 0.147 54 N C 0.797 176.287 175.510 -0.032 0.000 0.702 54 N CA 2.436 55.472 53.050 -0.024 0.000 0.836 54 N CB 0.068 38.544 38.487 -0.019 0.000 0.873 54 N HN 0.555 nan 8.380 nan 0.000 1.165 55 V N -0.667 119.233 119.914 -0.023 0.000 3.001 55 V HA 0.338 4.459 4.120 0.002 0.000 0.314 55 V C 0.003 176.091 176.094 -0.010 0.000 1.099 55 V CA -0.460 61.827 62.300 -0.022 0.000 0.989 55 V CB 1.795 33.604 31.823 -0.024 0.000 1.040 55 V HN 0.629 nan 8.190 nan 0.000 0.434 56 E N 1.891 122.086 120.200 -0.008 0.000 2.994 56 E HA -0.182 4.169 4.350 0.002 0.000 0.327 56 E C -0.593 176.008 176.600 0.001 0.000 1.318 56 E CA 1.534 57.932 56.400 -0.004 0.000 1.351 56 E CB -1.421 28.276 29.700 -0.005 0.000 1.721 56 E HN 0.977 nan 8.360 nan 0.000 0.517 57 V N 1.073 120.989 119.914 0.002 0.000 3.113 57 V HA 0.315 4.436 4.120 0.002 0.000 0.316 57 V C 1.982 178.080 176.094 0.005 0.000 1.125 57 V CA 0.266 62.567 62.300 0.002 0.000 1.026 57 V CB 1.552 33.374 31.823 -0.000 0.000 1.080 57 V HN 1.020 nan 8.190 nan 0.000 0.444 58 C N 2.073 121.375 119.300 0.003 0.000 2.406 58 C HA -0.159 4.303 4.460 0.002 0.000 0.277 58 C C 1.958 176.952 174.990 0.006 0.000 1.158 58 C CA 1.996 61.014 59.018 0.002 0.000 1.857 58 C CB -2.026 25.712 27.740 -0.003 0.000 2.175 58 C HN 1.981 nan 8.230 nan 0.000 0.482 59 T N -1.214 113.344 114.554 0.007 0.000 0.541 59 T HA -0.395 3.956 4.350 0.002 0.000 0.774 59 T C 0.939 175.645 174.700 0.010 0.000 0.992 59 T CA 3.312 65.417 62.100 0.009 0.000 4.077 59 T CB -1.756 67.119 68.868 0.011 0.000 2.303 59 T HN 1.137 nan 8.240 nan 0.000 0.398 60 T N 0.333 114.894 114.554 0.013 0.000 2.737 60 T HA 0.009 4.360 4.350 0.002 0.000 0.269 60 T C 0.773 175.484 174.700 0.018 0.000 1.040 60 T CA 2.556 64.665 62.100 0.015 0.000 1.142 60 T CB -1.118 67.760 68.868 0.017 0.000 0.861 60 T HN 1.020 nan 8.240 nan 0.000 0.456 61 D N -0.022 120.391 120.400 0.022 0.000 10.852 61 D HA -0.149 4.492 4.640 0.002 0.000 0.361 61 D C -0.294 176.027 176.300 0.036 0.000 3.101 61 D CA 1.701 55.713 54.000 0.020 0.000 2.575 61 D CB -0.598 40.205 40.800 0.005 0.000 1.168 61 D HN 0.649 nan 8.370 nan 0.000 0.953 62 D N 0.042 120.457 120.400 0.026 0.000 4.260 62 D HA -0.114 4.527 4.640 0.002 0.000 0.245 62 D C 0.076 176.473 176.300 0.162 0.000 1.060 62 D CA 1.282 55.302 54.000 0.033 0.000 1.146 62 D CB -1.121 39.704 40.800 0.041 0.000 0.837 62 D HN 0.555 nan 8.370 nan 0.000 0.390 63 F N -0.945 118.997 119.950 -0.014 0.000 1.859 63 F HA -0.291 4.237 4.527 0.002 0.000 0.508 63 F C 2.127 177.917 175.800 -0.016 0.000 0.506 63 F CA 1.258 59.250 58.000 -0.014 0.000 2.091 63 F CB -1.467 37.527 39.000 -0.011 0.000 2.911 63 F HN 0.392 nan 8.300 nan 0.000 0.236 64 T N -0.149 114.494 114.554 0.147 0.000 2.788 64 T HA -0.179 4.172 4.350 0.002 0.000 0.268 64 T C 1.320 176.043 174.700 0.039 0.000 1.044 64 T CA 1.700 63.855 62.100 0.091 0.000 1.139 64 T CB -0.323 68.579 68.868 0.056 0.000 0.867 64 T HN 0.277 nan 8.240 nan 0.000 0.454 65 R N 1.647 122.137 120.500 -0.016 0.000 2.541 65 R HA 0.521 4.862 4.340 0.002 0.000 0.245 65 R C 1.512 177.750 176.300 -0.104 0.000 1.154 65 R CA 0.168 56.214 56.100 -0.090 0.000 1.179 65 R CB -0.626 29.614 30.300 -0.100 0.000 1.189 65 R HN 0.449 nan 8.270 nan 0.000 0.526 66 G N -0.495 108.282 108.800 -0.040 0.000 2.571 66 G HA2 -0.029 3.932 3.960 0.002 0.000 0.204 66 G HA3 -0.029 3.932 3.960 0.002 0.000 0.204 66 G C 0.558 175.508 174.900 0.082 0.000 1.315 66 G CA 0.213 45.296 45.100 -0.030 0.000 0.593 66 G HN 0.211 nan 8.290 nan 0.000 1.002 67 V N 0.176 120.170 119.914 0.132 0.000 3.337 67 V HA 0.346 4.467 4.120 0.002 0.000 0.343 67 V C -0.748 175.394 176.094 0.080 0.000 1.302 67 V CA -0.598 61.763 62.300 0.102 0.000 1.268 67 V CB -0.503 31.381 31.823 0.100 0.000 1.185 67 V HN -0.036 nan 8.190 nan 0.000 0.447 68 D N 2.875 123.313 120.400 0.063 0.000 2.312 68 D HA 0.610 5.251 4.640 0.002 0.000 0.252 68 D C 0.556 176.937 176.300 0.135 0.000 1.150 68 D CA 0.595 54.638 54.000 0.073 0.000 0.870 68 D CB 1.714 42.421 40.800 -0.155 0.000 1.153 68 D HN 0.631 nan 8.370 nan 0.000 0.457 69 A N 3.325 126.267 122.820 0.203 0.000 2.450 69 A HA 0.417 4.738 4.320 0.002 0.000 0.255 69 A C -0.340 177.332 177.584 0.147 0.000 1.096 69 A CA -0.144 51.944 52.037 0.084 0.000 0.778 69 A CB 0.001 18.942 19.000 -0.099 0.000 1.031 69 A HN 0.582 nan 8.150 nan 0.000 0.494 70 L N 2.982 124.268 121.223 0.105 0.000 2.329 70 L HA 0.427 4.768 4.340 0.002 0.000 0.279 70 L C -0.206 176.703 176.870 0.065 0.000 1.014 70 L CA -0.720 54.188 54.840 0.113 0.000 0.814 70 L CB 1.941 44.076 42.059 0.126 0.000 1.257 70 L HN 0.409 nan 8.230 nan 0.000 0.424 71 V N 3.395 123.332 119.914 0.038 0.000 2.461 71 V HA 0.040 4.161 4.120 0.002 0.000 0.275 71 V C 0.087 176.191 176.094 0.016 0.000 1.047 71 V CA 0.027 62.299 62.300 -0.048 0.000 0.955 71 V CB 0.766 32.558 31.823 -0.051 0.000 0.988 71 V HN 0.768 nan 8.190 nan 0.000 0.471 72 Y N 2.170 122.486 120.300 0.026 0.000 2.445 72 Y HA 0.638 5.189 4.550 0.002 0.000 0.247 72 Y C 0.401 176.313 175.900 0.020 0.000 1.129 72 Y CA -0.683 57.426 58.100 0.014 0.000 1.251 72 Y CB 0.387 38.848 38.460 0.001 0.000 1.176 72 Y HN 0.561 nan 8.280 nan 0.000 0.522 73 E N 0.836 120.969 120.200 -0.112 0.000 2.431 73 E HA 0.513 4.864 4.350 0.002 0.000 0.287 73 E C -1.982 174.559 176.600 -0.098 0.000 1.032 73 E CA -0.734 55.641 56.400 -0.041 0.000 0.839 73 E CB 2.716 32.434 29.700 0.031 0.000 1.218 73 E HN 0.122 nan 8.360 nan 0.000 0.424 74 V N -0.092 119.795 119.914 -0.045 0.000 3.120 74 V HA 0.713 4.834 4.120 0.002 0.000 0.303 74 V C -1.506 174.517 176.094 -0.119 0.000 1.238 74 V CA -0.780 61.487 62.300 -0.055 0.000 1.008 74 V CB 2.173 34.036 31.823 0.066 0.000 1.064 74 V HN 0.678 nan 8.190 nan 0.000 0.434 75 D N 1.585 121.850 120.400 -0.225 0.000 2.696 75 D HA 0.345 4.986 4.640 0.002 0.000 0.251 75 D C 0.281 176.263 176.300 -0.530 0.000 1.188 75 D CA -0.174 53.672 54.000 -0.257 0.000 0.876 75 D CB 2.960 43.660 40.800 -0.166 0.000 1.334 75 D HN 0.917 nan 8.370 nan 0.000 0.540 76 E N 2.171 122.053 120.200 -0.531 0.000 2.122 76 E HA -0.024 4.327 4.350 0.002 0.000 0.190 76 E C 1.587 177.963 176.600 -0.373 0.000 0.977 76 E CA 0.441 56.417 56.400 -0.707 0.000 0.820 76 E CB 0.314 29.788 29.700 -0.378 0.000 0.770 76 E HN 0.510 nan 8.360 nan 0.000 0.462 77 A N 0.836 123.523 122.820 -0.223 0.000 2.066 77 A HA -0.093 4.228 4.320 0.002 0.000 0.218 77 A C 1.867 179.396 177.584 -0.092 0.000 1.157 77 A CA 0.970 52.935 52.037 -0.121 0.000 0.670 77 A CB -0.114 18.834 19.000 -0.087 0.000 0.804 77 A HN 0.117 nan 8.150 nan 0.000 0.453 78 R N -1.510 118.921 120.500 -0.115 0.000 2.419 78 R HA 0.284 4.625 4.340 0.002 0.000 0.235 78 R C -0.636 175.624 176.300 -0.067 0.000 0.899 78 R CA 0.308 56.368 56.100 -0.067 0.000 1.048 78 R CB 0.311 30.583 30.300 -0.047 0.000 1.182 78 R HN 0.432 nan 8.270 nan 0.000 0.544 79 E N 0.837 120.953 120.200 -0.141 0.000 2.346 79 E HA -0.167 4.184 4.350 0.002 0.000 0.200 79 E C -1.302 175.270 176.600 -0.047 0.000 1.331 79 E CA 0.143 56.465 56.400 -0.130 0.000 0.668 79 E CB -1.180 28.569 29.700 0.081 0.000 1.157 79 E HN 0.227 nan 8.360 nan 0.000 0.393 80 L N 1.983 123.116 121.223 -0.150 0.000 2.297 80 L HA 0.290 4.631 4.340 0.002 0.000 0.277 80 L C -0.100 176.733 176.870 -0.062 0.000 1.040 80 L CA -0.130 54.643 54.840 -0.112 0.000 0.867 80 L CB 1.117 43.087 42.059 -0.148 0.000 1.244 80 L HN 0.100 nan 8.230 nan 0.000 0.433 81 T N 3.185 117.728 114.554 -0.019 0.000 2.749 81 T HA 0.398 4.749 4.350 0.002 0.000 0.287 81 T C -0.314 174.331 174.700 -0.092 0.000 0.970 81 T CA -0.617 61.453 62.100 -0.051 0.000 0.980 81 T CB 0.984 69.769 68.868 -0.139 0.000 0.924 81 T HN 0.328 nan 8.240 nan 0.000 0.456 82 K N 3.292 123.546 120.400 -0.243 0.000 2.292 82 K HA 0.675 4.996 4.320 0.002 0.000 0.257 82 K C -0.816 175.515 176.600 -0.448 0.000 0.940 82 K CA -0.656 55.437 56.287 -0.324 0.000 0.811 82 K CB 1.972 34.145 32.500 -0.545 0.000 1.120 82 K HN 0.496 nan 8.250 nan 0.000 0.428 83 I N 1.505 122.022 120.570 -0.089 0.000 2.498 83 I HA 0.349 4.520 4.170 0.002 0.000 0.290 83 I C -0.533 175.674 176.117 0.150 0.000 1.032 83 I CA -1.025 60.228 61.300 -0.079 0.000 1.073 83 I CB 2.172 40.091 38.000 -0.135 0.000 1.251 83 I HN 0.609 nan 8.210 nan 0.000 0.426 84 A N 6.168 129.109 122.820 0.201 0.000 2.444 84 A HA 0.568 4.889 4.320 0.002 0.000 0.332 84 A C -1.200 176.603 177.584 0.365 0.000 1.430 84 A CA -0.215 52.069 52.037 0.412 0.000 0.975 84 A CB -0.426 18.811 19.000 0.395 0.000 1.147 84 A HN 0.543 nan 8.150 nan 0.000 0.524 85 Y N 2.632 123.201 120.300 0.448 0.000 2.425 85 Y HA 0.344 4.895 4.550 0.002 0.000 0.347 85 Y C -2.127 173.896 175.900 0.204 0.000 0.976 85 Y CA -2.540 55.747 58.100 0.312 0.000 1.190 85 Y CB 0.154 38.777 38.460 0.272 0.000 1.136 85 Y HN 0.515 nan 8.280 nan 0.000 0.517 86 P HA -0.155 nan 4.420 nan 0.000 0.267 86 P C 0.788 178.098 177.300 0.016 0.000 1.175 86 P CA 0.488 63.489 63.100 -0.164 0.000 0.763 86 P CB 0.846 32.486 31.700 -0.100 0.000 0.795 87 V N 2.846 122.762 119.914 0.003 0.000 2.788 87 V HA -0.161 3.960 4.120 0.002 0.000 0.251 87 V C 2.156 178.278 176.094 0.047 0.000 1.068 87 V CA 2.163 64.518 62.300 0.091 0.000 1.090 87 V CB -1.252 30.602 31.823 0.053 0.000 0.710 87 V HN 0.670 nan 8.190 nan 0.000 0.467 88 A N -0.132 122.683 122.820 -0.008 0.000 2.070 88 A HA -0.153 4.168 4.320 0.002 0.000 0.220 88 A C 1.957 179.505 177.584 -0.060 0.000 1.159 88 A CA 1.386 53.407 52.037 -0.028 0.000 0.656 88 A CB -0.472 18.501 19.000 -0.046 0.000 0.800 88 A HN 0.461 nan 8.150 nan 0.000 0.453 89 L N -1.609 119.537 121.223 -0.128 0.000 2.633 89 L HA -0.021 4.320 4.340 0.002 0.000 0.235 89 L C 1.595 178.256 176.870 -0.349 0.000 1.163 89 L CA 0.956 55.647 54.840 -0.248 0.000 0.859 89 L CB -0.656 41.138 42.059 -0.442 0.000 0.973 89 L HN 0.404 nan 8.230 nan 0.000 0.451 90 F N -0.823 119.061 119.950 -0.110 0.000 2.416 90 F HA 0.055 4.583 4.527 0.002 0.000 0.296 90 F C 0.769 176.538 175.800 -0.051 0.000 1.099 90 F CA 0.004 57.931 58.000 -0.122 0.000 1.427 90 F CB -0.117 38.669 39.000 -0.357 0.000 1.079 90 F HN 0.012 nan 8.300 nan 0.000 0.536 91 D N 0.392 120.848 120.400 0.094 0.000 5.989 91 D HA -0.188 4.454 4.640 0.002 0.000 0.236 91 D C -0.578 175.770 176.300 0.080 0.000 1.693 91 D CA 0.262 54.303 54.000 0.069 0.000 1.470 91 D CB -0.055 40.777 40.800 0.054 0.000 0.653 91 D HN 0.254 nan 8.370 nan 0.000 0.358 92 R N 2.460 122.982 120.500 0.035 0.000 2.740 92 R HA 0.580 4.921 4.340 0.002 0.000 0.282 92 R C 0.116 176.411 176.300 -0.007 0.000 0.969 92 R CA -1.063 55.040 56.100 0.005 0.000 0.918 92 R CB 0.843 31.146 30.300 0.004 0.000 1.175 92 R HN 0.246 nan 8.270 nan 0.000 0.464 93 N N 1.654 120.340 118.700 -0.023 0.000 2.395 93 N HA -0.004 4.737 4.740 0.002 0.000 0.246 93 N C 0.969 176.469 175.510 -0.016 0.000 1.246 93 N CA 0.095 53.133 53.050 -0.020 0.000 0.879 93 N CB 0.471 38.940 38.487 -0.030 0.000 1.098 93 N HN 0.687 nan 8.380 nan 0.000 0.444 94 I N -2.657 117.906 120.570 -0.012 0.000 3.783 94 I HA 0.087 4.258 4.170 0.002 0.000 0.310 94 I C 1.440 177.550 176.117 -0.010 0.000 1.274 94 I CA 0.345 61.638 61.300 -0.011 0.000 1.294 94 I CB 0.054 38.048 38.000 -0.009 0.000 1.051 94 I HN 0.232 nan 8.210 nan 0.000 0.435 95 T N 1.932 116.480 114.554 -0.011 0.000 2.684 95 T HA -0.074 4.277 4.350 0.002 0.000 0.253 95 T C 1.009 175.701 174.700 -0.014 0.000 1.057 95 T CA 2.107 64.201 62.100 -0.011 0.000 1.162 95 T CB -0.117 68.745 68.868 -0.011 0.000 0.868 95 T HN 0.757 nan 8.240 nan 0.000 0.409 96 D N -1.509 118.879 120.400 -0.019 0.000 2.582 96 D HA 0.320 4.961 4.640 0.002 0.000 0.246 96 D C 1.095 177.379 176.300 -0.025 0.000 1.334 96 D CA 0.549 54.537 54.000 -0.021 0.000 0.805 96 D CB -0.393 40.393 40.800 -0.023 0.000 1.087 96 D HN 0.452 nan 8.370 nan 0.000 0.499 97 G N 0.578 109.363 108.800 -0.025 0.000 2.205 97 G HA2 -0.356 3.605 3.960 0.002 0.000 0.269 97 G HA3 -0.356 3.605 3.960 0.002 0.000 0.269 97 G C 0.281 175.156 174.900 -0.042 0.000 0.977 97 G CA 0.593 45.677 45.100 -0.026 0.000 0.652 97 G HN 0.433 nan 8.290 nan 0.000 0.539 98 K N 0.680 121.039 120.400 -0.067 0.000 2.154 98 K HA 0.630 4.952 4.320 0.002 0.000 0.264 98 K C 1.113 177.592 176.600 -0.201 0.000 1.008 98 K CA -0.002 56.210 56.287 -0.126 0.000 0.937 98 K CB 1.197 33.623 32.500 -0.123 0.000 1.002 98 K HN 0.446 nan 8.250 nan 0.000 0.469 99 A N 2.567 125.159 122.820 -0.381 0.000 2.454 99 A HA 0.193 4.514 4.320 0.002 0.000 0.256 99 A C 0.294 177.579 177.584 -0.498 0.000 1.132 99 A CA 0.317 52.036 52.037 -0.531 0.000 0.810 99 A CB -0.099 18.265 19.000 -1.060 0.000 1.083 99 A HN 0.830 nan 8.150 nan 0.000 0.516 100 M N -1.110 118.321 119.600 -0.281 0.000 2.284 100 M HA 0.455 4.936 4.480 0.002 0.000 0.281 100 M C -0.441 176.004 176.300 0.241 0.000 1.083 100 M CA -0.659 54.636 55.300 -0.009 0.000 0.965 100 M CB 1.340 33.959 32.600 0.031 0.000 1.717 100 M HN 0.381 nan 8.290 nan 0.000 0.479 101 I N 3.402 124.189 120.570 0.362 0.000 2.286 101 I HA -0.091 4.080 4.170 0.002 0.000 0.248 101 I C 2.386 178.677 176.117 0.290 0.000 1.115 101 I CA 2.424 63.961 61.300 0.396 0.000 1.392 101 I CB -0.204 37.945 38.000 0.248 0.000 1.065 101 I HN 1.006 nan 8.210 nan 0.000 0.418 102 A N -0.763 122.170 122.820 0.188 0.000 1.870 102 A HA -0.363 3.958 4.320 0.002 0.000 0.219 102 A C 2.562 180.228 177.584 0.138 0.000 1.224 102 A CA 2.771 54.882 52.037 0.123 0.000 0.650 102 A CB -1.580 17.466 19.000 0.076 0.000 0.836 102 A HN 0.475 nan 8.150 nan 0.000 0.454 103 S N -1.627 114.179 115.700 0.177 0.000 2.359 103 S HA -0.196 4.275 4.470 0.002 0.000 0.224 103 S C 1.782 176.552 174.600 0.284 0.000 1.035 103 S CA 1.799 60.119 58.200 0.200 0.000 1.018 103 S CB -0.613 62.735 63.200 0.246 0.000 0.876 103 S HN 0.680 nan 8.310 nan 0.000 0.448 104 F N 2.036 122.177 119.950 0.319 0.000 2.091 104 F HA -0.143 4.385 4.527 0.002 0.000 0.299 104 F C 1.896 177.775 175.800 0.132 0.000 1.103 104 F CA 1.799 59.989 58.000 0.317 0.000 1.228 104 F CB -0.521 38.543 39.000 0.107 0.000 0.984 104 F HN 0.215 nan 8.300 nan 0.000 0.477 105 L N -0.256 120.893 121.223 -0.123 0.000 1.994 105 L HA -0.246 4.095 4.340 0.002 0.000 0.208 105 L C 2.458 179.244 176.870 -0.140 0.000 1.071 105 L CA 2.089 56.826 54.840 -0.173 0.000 0.745 105 L CB -1.214 40.857 42.059 0.019 0.000 0.892 105 L HN 0.214 nan 8.230 nan 0.000 0.431 106 T N 0.299 114.815 114.554 -0.063 0.000 2.653 106 T HA -0.241 4.110 4.350 0.002 0.000 0.268 106 T C 1.749 176.381 174.700 -0.114 0.000 1.035 106 T CA 1.507 63.568 62.100 -0.066 0.000 1.154 106 T CB -0.218 68.631 68.868 -0.032 0.000 0.862 106 T HN 0.015 nan 8.240 nan 0.000 0.441 107 L N 1.058 122.188 121.223 -0.156 0.000 1.971 107 L HA -0.009 4.332 4.340 0.002 0.000 0.208 107 L C 3.085 179.823 176.870 -0.220 0.000 1.083 107 L CA 2.324 57.038 54.840 -0.210 0.000 0.753 107 L CB -1.610 40.255 42.059 -0.324 0.000 0.893 107 L HN 0.441 nan 8.230 nan 0.000 0.436 108 T N -2.212 112.123 114.554 -0.365 0.000 2.929 108 T HA -0.152 4.199 4.350 0.002 0.000 0.271 108 T C 0.851 175.549 174.700 -0.003 0.000 1.085 108 T CA 1.344 63.290 62.100 -0.255 0.000 1.125 108 T CB -0.319 68.173 68.868 -0.627 0.000 0.874 108 T HN 0.404 nan 8.240 nan 0.000 0.494 109 M N -1.083 118.470 119.600 -0.078 0.000 4.816 109 M HA 0.613 5.094 4.480 0.002 0.000 0.560 109 M C 0.181 176.475 176.300 -0.011 0.000 2.256 109 M CA -0.869 54.456 55.300 0.042 0.000 0.410 109 M CB 0.553 33.258 32.600 0.175 0.000 1.476 109 M HN 0.046 nan 8.290 nan 0.000 0.613 110 G N 1.065 109.820 108.800 -0.075 0.000 3.387 110 G HA2 0.199 4.160 3.960 0.002 0.000 0.195 110 G HA3 0.199 4.160 3.960 0.002 0.000 0.195 110 G C 0.370 175.206 174.900 -0.107 0.000 1.853 110 G CA -0.257 44.793 45.100 -0.084 0.000 0.879 110 G HN 0.557 nan 8.290 nan 0.000 0.651 111 N N 1.098 119.715 118.700 -0.139 0.000 2.535 111 N HA -0.036 4.705 4.740 0.002 0.000 0.203 111 N C 1.217 176.576 175.510 -0.252 0.000 1.301 111 N CA 0.116 53.070 53.050 -0.159 0.000 0.859 111 N CB 0.041 38.441 38.487 -0.145 0.000 1.055 111 N HN 0.466 nan 8.380 nan 0.000 0.457 112 N N -0.159 118.351 118.700 -0.316 0.000 2.432 112 N HA -0.035 4.706 4.740 0.002 0.000 0.174 112 N C 1.346 176.677 175.510 -0.298 0.000 1.037 112 N CA 0.320 53.041 53.050 -0.549 0.000 0.892 112 N CB 0.301 38.479 38.487 -0.516 0.000 1.049 112 N HN -0.128 nan 8.380 nan 0.000 0.442 113 Q N -0.247 119.479 119.800 -0.123 0.000 2.451 113 Q HA 0.343 4.684 4.340 0.002 0.000 0.206 113 Q C -0.485 175.499 176.000 -0.026 0.000 0.947 113 Q CA 0.299 56.096 55.803 -0.009 0.000 0.937 113 Q CB 0.798 29.551 28.738 0.025 0.000 1.025 113 Q HN 0.344 nan 8.270 nan 0.000 0.511 114 G N 0.669 109.422 108.800 -0.077 0.000 2.770 114 G HA2 0.515 4.476 3.960 0.002 0.000 0.298 114 G HA3 0.515 4.476 3.960 0.002 0.000 0.298 114 G C -1.253 173.579 174.900 -0.112 0.000 1.534 114 G CA -0.410 44.650 45.100 -0.067 0.000 1.046 114 G HN 0.001 nan 8.290 nan 0.000 0.548 115 M N 2.605 122.125 119.600 -0.133 0.000 2.342 115 M HA 0.521 5.002 4.480 0.002 0.000 0.260 115 M C 0.671 176.843 176.300 -0.213 0.000 1.023 115 M CA 0.535 55.721 55.300 -0.189 0.000 0.919 115 M CB 0.840 33.262 32.600 -0.297 0.000 2.048 115 M HN 1.934 nan 8.290 nan 0.000 0.479 116 G N 5.699 114.416 108.800 -0.138 0.000 2.690 116 G HA2 -0.359 3.602 3.960 0.002 0.000 0.334 116 G HA3 -0.359 3.602 3.960 0.002 0.000 0.334 116 G C 0.134 174.922 174.900 -0.187 0.000 1.250 116 G CA 1.227 46.271 45.100 -0.093 0.000 0.994 116 G HN 1.127 nan 8.290 nan 0.000 0.549 117 D N 1.169 121.370 120.400 -0.332 0.000 2.325 117 D HA 0.201 4.842 4.640 0.002 0.000 0.225 117 D C 1.201 177.248 176.300 -0.422 0.000 1.096 117 D CA 0.699 54.303 54.000 -0.659 0.000 0.844 117 D CB -0.456 39.493 40.800 -1.419 0.000 0.925 117 D HN 1.118 nan 8.370 nan 0.000 0.513 118 V N -2.260 117.504 119.914 -0.250 0.000 2.427 118 V HA 0.474 4.595 4.120 0.002 0.000 0.286 118 V C -0.241 175.789 176.094 -0.107 0.000 1.034 118 V CA -0.739 61.471 62.300 -0.150 0.000 0.893 118 V CB 2.099 33.922 31.823 0.001 0.000 0.982 118 V HN -0.038 nan 8.190 nan 0.000 0.452 119 E N 6.137 126.251 120.200 -0.144 0.000 2.346 119 E HA 0.314 4.666 4.350 0.002 0.000 0.239 119 E C -1.298 175.171 176.600 -0.217 0.000 0.943 119 E CA -0.681 55.632 56.400 -0.145 0.000 0.751 119 E CB 0.903 30.483 29.700 -0.200 0.000 1.241 119 E HN 1.248 nan 8.360 nan 0.000 0.423 120 Y N -0.124 120.202 120.300 0.044 0.000 2.548 120 Y HA -0.212 4.338 4.550 0.001 0.000 0.024 120 Y C -1.901 174.053 175.900 0.089 0.000 1.744 120 Y CA -0.188 57.953 58.100 0.069 0.000 1.389 120 Y CB -1.532 36.967 38.460 0.064 0.000 2.037 120 Y HN 0.430 nan 8.280 nan 0.000 0.260 121 A N 3.785 126.849 122.820 0.407 0.000 2.485 121 A HA 0.685 5.006 4.320 0.002 0.000 0.285 121 A C -1.273 176.560 177.584 0.414 0.000 1.045 121 A CA -0.747 51.510 52.037 0.367 0.000 0.792 121 A CB 1.404 20.580 19.000 0.294 0.000 1.307 121 A HN 0.824 nan 8.150 nan 0.000 0.406 122 K N 2.743 123.401 120.400 0.430 0.000 2.367 122 K HA 0.493 4.814 4.320 0.002 0.000 0.263 122 K C -0.291 176.601 176.600 0.488 0.000 1.000 122 K CA -0.617 55.912 56.287 0.403 0.000 0.891 122 K CB 0.817 33.536 32.500 0.366 0.000 1.117 122 K HN 0.856 nan 8.250 nan 0.000 0.443 123 M N 4.801 124.624 119.600 0.372 0.000 2.238 123 M HA 0.114 4.595 4.480 0.002 0.000 0.350 123 M C -0.247 176.206 176.300 0.255 0.000 1.321 123 M CA 0.780 56.129 55.300 0.081 0.000 1.097 123 M CB 0.456 33.009 32.600 -0.079 0.000 1.713 123 M HN 0.700 nan 8.290 nan 0.000 0.455 124 H N 2.505 121.669 119.070 0.156 0.000 2.674 124 H HA 0.273 4.830 4.556 0.002 0.000 0.274 124 H C -1.043 174.524 175.328 0.397 0.000 1.121 124 H CA -0.193 56.031 56.048 0.293 0.000 1.132 124 H CB 0.546 30.516 29.762 0.347 0.000 1.606 124 H HN 0.729 nan 8.280 nan 0.000 0.558 125 D N 0.201 120.928 120.400 0.544 0.000 2.705 125 D HA -0.055 4.586 4.640 0.002 0.000 0.211 125 D C -1.248 175.510 176.300 0.762 0.000 0.890 125 D CA -0.434 53.964 54.000 0.664 0.000 0.952 125 D CB -0.067 41.129 40.800 0.660 0.000 4.152 125 D HN 0.024 nan 8.370 nan 0.000 0.479 126 F N 1.266 121.485 119.950 0.449 0.000 2.639 126 F HA 0.864 5.392 4.527 0.001 0.000 0.339 126 F C -1.233 174.595 175.800 0.047 0.000 1.071 126 F CA -1.217 56.935 58.000 0.253 0.000 0.994 126 F CB 0.853 39.973 39.000 0.199 0.000 1.341 126 F HN 0.254 nan 8.300 nan 0.000 0.498 127 Y N 0.619 120.853 120.300 -0.110 0.000 2.396 127 Y HA 0.701 5.252 4.550 0.002 0.000 0.332 127 Y C -2.069 173.780 175.900 -0.084 0.000 1.034 127 Y CA -1.298 56.615 58.100 -0.313 0.000 1.057 127 Y CB 1.798 39.902 38.460 -0.592 0.000 1.220 127 Y HN 0.631 nan 8.280 nan 0.000 0.440 128 V N 8.435 127.805 119.914 -0.908 0.000 2.459 128 V HA 0.535 4.656 4.120 0.002 0.000 0.295 128 V C -2.075 173.584 176.094 -0.726 0.000 1.029 128 V CA -1.899 60.092 62.300 -0.516 0.000 0.874 128 V CB 1.329 32.874 31.823 -0.463 0.000 0.985 128 V HN 0.717 nan 8.190 nan 0.000 0.438 129 P HA 0.257 nan 4.420 nan 0.000 0.286 129 P C 0.182 177.465 177.300 -0.028 0.000 1.293 129 P CA -0.228 62.898 63.100 0.043 0.000 0.770 129 P CB 1.370 33.222 31.700 0.253 0.000 1.206 130 E N -0.148 120.076 120.200 0.040 0.000 2.112 130 E HA -0.028 4.323 4.350 0.002 0.000 0.190 130 E C 2.015 178.647 176.600 0.054 0.000 0.979 130 E CA 1.393 57.808 56.400 0.024 0.000 0.814 130 E CB -0.753 28.972 29.700 0.043 0.000 0.762 130 E HN 0.453 nan 8.360 nan 0.000 0.460 131 A N -0.152 122.725 122.820 0.096 0.000 2.167 131 A HA -0.086 4.235 4.320 0.002 0.000 0.214 131 A C 1.521 179.210 177.584 0.176 0.000 1.151 131 A CA 0.747 52.850 52.037 0.111 0.000 0.735 131 A CB -0.201 18.865 19.000 0.109 0.000 0.802 131 A HN 0.342 nan 8.150 nan 0.000 0.467 132 Y N -0.894 119.408 120.300 0.004 0.000 2.581 132 Y HA 0.225 4.776 4.550 0.002 0.000 0.271 132 Y C 2.119 178.048 175.900 0.048 0.000 1.100 132 Y CA 0.403 58.501 58.100 -0.003 0.000 1.281 132 Y CB -0.197 38.245 38.460 -0.031 0.000 1.237 132 Y HN 0.228 nan 8.280 nan 0.000 0.514 133 R N 0.688 121.120 120.500 -0.114 0.000 2.083 133 R HA -0.115 4.226 4.340 0.002 0.000 0.237 133 R C 1.569 177.857 176.300 -0.020 0.000 1.137 133 R CA 1.441 57.450 56.100 -0.152 0.000 0.951 133 R CB -0.501 29.679 30.300 -0.201 0.000 0.851 133 R HN 0.324 nan 8.270 nan 0.000 0.434 134 A N 0.282 123.102 122.820 -0.000 0.000 2.265 134 A HA 0.049 4.370 4.320 0.002 0.000 0.213 134 A C 1.170 178.755 177.584 0.003 0.000 1.255 134 A CA 0.337 52.384 52.037 0.017 0.000 0.862 134 A CB 0.052 19.065 19.000 0.021 0.000 0.852 134 A HN 0.235 nan 8.150 nan 0.000 0.484 135 L N -2.383 118.822 121.223 -0.030 0.000 2.642 135 L HA 0.435 4.776 4.340 0.002 0.000 0.233 135 L C 0.059 176.784 176.870 -0.243 0.000 1.077 135 L CA 0.368 55.137 54.840 -0.117 0.000 0.879 135 L CB -0.298 41.721 42.059 -0.067 0.000 1.151 135 L HN 0.317 nan 8.230 nan 0.000 0.495 136 F N 0.381 120.246 119.950 -0.142 0.000 2.459 136 F HA 0.081 4.609 4.527 0.002 0.000 0.346 136 F C 1.740 177.497 175.800 -0.072 0.000 1.128 136 F CA 0.154 58.073 58.000 -0.136 0.000 1.268 136 F CB 0.540 39.408 39.000 -0.219 0.000 1.161 136 F HN -0.027 nan 8.300 nan 0.000 0.583 137 D N 1.066 121.596 120.400 0.218 0.000 2.087 137 D HA 0.168 4.809 4.640 0.002 0.000 0.203 137 D C 0.993 177.343 176.300 0.083 0.000 0.976 137 D CA 1.892 55.956 54.000 0.106 0.000 0.865 137 D CB -0.602 40.256 40.800 0.096 0.000 1.005 137 D HN 0.738 nan 8.370 nan 0.000 0.449 138 G N -0.242 108.603 108.800 0.075 0.000 2.712 138 G HA2 -0.109 3.852 3.960 0.002 0.000 0.683 138 G HA3 -0.109 3.852 3.960 0.002 0.000 0.683 138 G C -2.795 172.087 174.900 -0.029 0.000 1.320 138 G CA -0.613 44.493 45.100 0.009 0.000 0.847 138 G HN 0.140 nan 8.290 nan 0.000 0.553 139 P HA 0.443 nan 4.420 nan 0.000 0.275 139 P C 0.565 177.825 177.300 -0.068 0.000 1.228 139 P CA 0.130 63.172 63.100 -0.097 0.000 0.786 139 P CB 1.781 33.388 31.700 -0.155 0.000 0.927 140 S N 1.294 116.959 115.700 -0.059 0.000 2.404 140 S HA 0.103 4.574 4.470 0.002 0.000 0.223 140 S C 0.742 175.325 174.600 -0.029 0.000 1.040 140 S CA 0.588 58.769 58.200 -0.030 0.000 0.957 140 S CB -0.209 62.982 63.200 -0.014 0.000 0.826 140 S HN 0.471 nan 8.310 nan 0.000 0.491 141 V N 1.149 121.039 119.914 -0.041 0.000 3.040 141 V HA 0.852 4.973 4.120 0.002 0.000 0.312 141 V C -1.217 174.846 176.094 -0.052 0.000 1.115 141 V CA -0.823 61.465 62.300 -0.020 0.000 0.998 141 V CB 2.094 33.945 31.823 0.047 0.000 1.042 141 V HN 0.577 nan 8.190 nan 0.000 0.433 142 N N 1.615 120.315 118.700 0.000 0.000 3.344 142 N HA 0.352 5.093 4.740 0.002 0.000 0.296 142 N C 0.596 176.087 175.510 -0.033 0.000 1.571 142 N CA -0.257 52.800 53.050 0.011 0.000 0.844 142 N CB 0.893 39.304 38.487 -0.126 0.000 1.718 142 N HN 0.778 nan 8.380 nan 0.000 0.589 143 I N 0.273 120.668 120.570 -0.291 0.000 2.381 143 I HA -0.276 3.895 4.170 0.002 0.000 0.255 143 I C 1.068 176.543 176.117 -1.071 0.000 1.140 143 I CA 1.471 62.272 61.300 -0.831 0.000 1.404 143 I CB -0.180 37.254 38.000 -0.943 0.000 1.075 143 I HN 0.548 nan 8.210 nan 0.000 0.433 144 S N 0.708 115.955 115.700 -0.754 0.000 2.440 144 S HA -0.184 4.287 4.470 0.002 0.000 0.240 144 S C 1.814 176.349 174.600 -0.107 0.000 1.014 144 S CA 1.312 59.359 58.200 -0.255 0.000 0.980 144 S CB -0.276 62.900 63.200 -0.040 0.000 0.775 144 S HN 0.710 nan 8.310 nan 0.000 0.499 145 A N -0.439 122.302 122.820 -0.131 0.000 2.195 145 A HA 0.339 4.660 4.320 0.002 0.000 0.210 145 A C 1.718 179.248 177.584 -0.091 0.000 1.165 145 A CA 0.235 52.240 52.037 -0.053 0.000 0.806 145 A CB -0.033 18.967 19.000 -0.001 0.000 0.847 145 A HN 0.369 nan 8.150 nan 0.000 0.482 146 L N -2.127 118.980 121.223 -0.193 0.000 2.298 146 L HA 0.125 4.466 4.340 0.002 0.000 0.209 146 L C 2.003 178.821 176.870 -0.088 0.000 1.084 146 L CA 1.061 55.747 54.840 -0.256 0.000 0.816 146 L CB -0.583 41.156 42.059 -0.533 0.000 0.967 146 L HN 0.568 nan 8.230 nan 0.000 0.460 147 W N 0.188 121.406 121.300 -0.137 0.000 2.441 147 W HA -0.020 4.641 4.660 0.002 0.000 0.302 147 W C 2.547 179.020 176.519 -0.078 0.000 1.191 147 W CA 0.731 58.016 57.345 -0.102 0.000 1.327 147 W CB -0.755 28.657 29.460 -0.081 0.000 1.128 147 W HN 0.140 nan 8.180 nan 0.000 0.522 148 K N 0.238 120.749 120.400 0.185 0.000 2.211 148 K HA -0.136 4.185 4.320 0.002 0.000 0.204 148 K C 1.588 178.195 176.600 0.012 0.000 1.047 148 K CA 1.326 57.663 56.287 0.082 0.000 0.935 148 K CB -0.080 32.452 32.500 0.054 0.000 0.728 148 K HN -0.086 nan 8.250 nan 0.000 0.452 149 V N 0.762 120.649 119.914 -0.045 0.000 3.354 149 V HA -0.014 4.107 4.120 0.002 0.000 0.258 149 V C 1.595 177.622 176.094 -0.111 0.000 1.159 149 V CA 0.689 62.897 62.300 -0.153 0.000 1.125 149 V CB 0.061 31.688 31.823 -0.327 0.000 0.774 149 V HN 0.308 nan 8.190 nan 0.000 0.464 150 L N 0.755 121.966 121.223 -0.021 0.000 2.591 150 L HA 0.284 4.625 4.340 0.002 0.000 0.228 150 L C 1.452 178.346 176.870 0.040 0.000 1.133 150 L CA 0.691 55.547 54.840 0.026 0.000 0.880 150 L CB -0.604 41.500 42.059 0.075 0.000 1.033 150 L HN 0.532 nan 8.230 nan 0.000 0.450 151 G N 1.772 110.591 108.800 0.031 0.000 2.359 151 G HA2 -0.309 3.652 3.960 0.002 0.000 0.298 151 G HA3 -0.309 3.652 3.960 0.002 0.000 0.298 151 G C 0.018 174.930 174.900 0.021 0.000 1.030 151 G CA 0.441 45.556 45.100 0.025 0.000 1.149 151 G HN 0.439 nan 8.290 nan 0.000 0.512 152 R N 0.345 120.862 120.500 0.028 0.000 2.939 152 R HA 0.792 5.133 4.340 0.002 0.000 0.254 152 R C -2.228 174.045 176.300 -0.045 0.000 1.123 152 R CA -1.760 54.317 56.100 -0.037 0.000 1.020 152 R CB 1.812 32.069 30.300 -0.073 0.000 1.206 152 R HN 0.144 nan 8.270 nan 0.000 0.491 153 P HA 0.144 nan 4.420 nan 0.000 0.287 153 P C -0.882 176.377 177.300 -0.067 0.000 1.281 153 P CA -0.064 62.978 63.100 -0.096 0.000 0.781 153 P CB 1.351 32.968 31.700 -0.137 0.000 0.903 154 E N 0.878 121.136 120.200 0.096 0.000 2.501 154 E HA -0.010 4.341 4.350 0.002 0.000 0.203 154 E C 0.016 176.785 176.600 0.281 0.000 1.072 154 E CA 0.583 57.144 56.400 0.269 0.000 0.885 154 E CB -0.003 29.797 29.700 0.167 0.000 0.813 154 E HN 0.257 nan 8.360 nan 0.000 0.556 155 V N 1.060 121.029 119.914 0.091 0.000 2.525 155 V HA 0.080 4.201 4.120 0.002 0.000 0.299 155 V C -0.578 175.447 176.094 -0.115 0.000 1.034 155 V CA -0.810 61.539 62.300 0.082 0.000 0.863 155 V CB 1.693 33.536 31.823 0.034 0.000 0.999 155 V HN 0.077 nan 8.190 nan 0.000 0.423 156 D N 3.232 123.554 120.400 -0.130 0.000 2.945 156 D HA -0.168 4.473 4.640 0.002 0.000 0.225 156 D C 1.673 177.546 176.300 -0.712 0.000 1.158 156 D CA 1.340 55.166 54.000 -0.290 0.000 0.805 156 D CB -0.879 39.854 40.800 -0.111 0.000 1.098 156 D HN 0.907 nan 8.370 nan 0.000 0.426 157 G N -0.372 107.399 108.800 -1.715 0.000 2.564 157 G HA2 0.252 4.213 3.960 0.002 0.000 0.216 157 G HA3 0.252 4.213 3.960 0.002 0.000 0.216 157 G C 1.205 175.396 174.900 -1.182 0.000 1.124 157 G CA 0.838 44.831 45.100 -1.846 0.000 0.764 157 G HN 1.011 nan 8.290 nan 0.000 0.550 158 G N -0.545 107.889 108.800 -0.609 0.000 2.642 158 G HA2 0.077 4.038 3.960 0.002 0.000 0.231 158 G HA3 0.077 4.038 3.960 0.002 0.000 0.231 158 G C -0.115 174.593 174.900 -0.319 0.000 1.338 158 G CA -0.168 44.760 45.100 -0.287 0.000 0.883 158 G HN 1.280 nan 8.290 nan 0.000 0.570 159 L N -0.349 120.237 121.223 -1.063 0.000 2.361 159 L HA 0.693 5.034 4.340 0.002 0.000 0.278 159 L C 0.471 176.991 176.870 -0.584 0.000 1.113 159 L CA -1.047 53.309 54.840 -0.807 0.000 0.849 159 L CB 0.725 42.284 42.059 -0.834 0.000 1.155 159 L HN 0.845 nan 8.230 nan 0.000 0.452 160 V N 5.369 125.118 119.914 -0.275 0.000 2.432 160 V HA 0.429 4.550 4.120 0.002 0.000 0.275 160 V C 0.341 176.373 176.094 -0.103 0.000 1.043 160 V CA -0.685 61.506 62.300 -0.182 0.000 0.925 160 V CB 1.226 32.885 31.823 -0.273 0.000 0.985 160 V HN 0.639 nan 8.190 nan 0.000 0.466 161 V N 4.487 124.427 119.914 0.043 0.000 2.350 161 V HA 0.805 4.926 4.120 0.002 0.000 0.276 161 V C 0.722 177.046 176.094 0.384 0.000 1.028 161 V CA 0.042 62.442 62.300 0.167 0.000 0.860 161 V CB 1.015 32.935 31.823 0.162 0.000 0.990 161 V HN 1.026 nan 8.190 nan 0.000 0.453 162 G N 2.502 111.538 108.800 0.394 0.000 2.714 162 G HA2 0.768 4.729 3.960 0.002 0.000 0.292 162 G HA3 0.768 4.729 3.960 0.002 0.000 0.292 162 G C -0.959 174.098 174.900 0.261 0.000 1.308 162 G CA -0.535 44.868 45.100 0.505 0.000 0.964 162 G HN 0.626 nan 8.290 nan 0.000 0.484 163 T N -1.197 113.285 114.554 -0.119 0.000 2.792 163 T HA 0.565 4.916 4.350 0.002 0.000 0.303 163 T C -1.662 172.891 174.700 -0.245 0.000 1.310 163 T CA -0.313 61.569 62.100 -0.363 0.000 1.007 163 T CB 1.394 69.682 68.868 -0.967 0.000 1.335 163 T HN 0.384 nan 8.240 nan 0.000 0.504 164 I N 3.321 123.806 120.570 -0.142 0.000 2.418 164 I HA 0.406 4.577 4.170 0.002 0.000 0.287 164 I C -0.296 175.793 176.117 -0.048 0.000 1.008 164 I CA -0.928 60.331 61.300 -0.068 0.000 1.104 164 I CB 1.445 39.429 38.000 -0.026 0.000 1.264 164 I HN 0.468 nan 8.210 nan 0.000 0.438 165 I N 4.124 124.698 120.570 0.006 0.000 2.598 165 I HA 0.250 4.421 4.170 0.002 0.000 0.284 165 I C 0.129 176.294 176.117 0.081 0.000 1.140 165 I CA -0.439 60.911 61.300 0.084 0.000 1.420 165 I CB -0.521 37.621 38.000 0.236 0.000 1.387 165 I HN 0.345 nan 8.210 nan 0.000 0.553 166 K N 7.400 127.845 120.400 0.075 0.000 2.185 166 K HA 0.590 4.911 4.320 0.002 0.000 0.269 166 K C -2.306 174.351 176.600 0.095 0.000 0.987 166 K CA -1.268 55.022 56.287 0.006 0.000 0.865 166 K CB 1.582 33.979 32.500 -0.171 0.000 1.090 166 K HN 0.585 nan 8.250 nan 0.000 0.450 167 P HA 0.343 nan 4.420 nan 0.000 0.289 167 P C 0.447 177.791 177.300 0.074 0.000 1.293 167 P CA -0.690 62.446 63.100 0.060 0.000 0.897 167 P CB 1.598 33.334 31.700 0.060 0.000 1.166 168 K N 0.422 120.846 120.400 0.040 0.000 2.049 168 K HA -0.128 4.193 4.320 0.002 0.000 0.219 168 K C 0.030 176.655 176.600 0.042 0.000 1.056 168 K CA 1.582 57.887 56.287 0.031 0.000 0.946 168 K CB -0.287 32.228 32.500 0.025 0.000 0.723 168 K HN 0.418 nan 8.250 nan 0.000 0.453 169 L N -2.497 118.775 121.223 0.081 0.000 2.445 169 L HA 0.402 4.743 4.340 0.002 0.000 0.262 169 L C 0.137 177.137 176.870 0.216 0.000 0.974 169 L CA 0.055 54.988 54.840 0.155 0.000 0.822 169 L CB 2.520 44.689 42.059 0.183 0.000 1.339 169 L HN 0.447 nan 8.230 nan 0.000 0.409 170 G N 2.272 111.295 108.800 0.371 0.000 2.977 170 G HA2 -0.075 3.886 3.960 0.002 0.000 0.211 170 G HA3 -0.075 3.886 3.960 0.002 0.000 0.211 170 G C -0.452 174.611 174.900 0.271 0.000 0.994 170 G CA -0.643 44.635 45.100 0.298 0.000 0.795 170 G HN 0.281 nan 8.290 nan 0.000 0.518 171 L N 2.532 123.891 121.223 0.228 0.000 2.275 171 L HA 0.528 4.869 4.340 0.002 0.000 0.288 171 L C 0.936 177.897 176.870 0.151 0.000 1.046 171 L CA -0.823 54.136 54.840 0.198 0.000 0.805 171 L CB 1.140 43.359 42.059 0.267 0.000 1.193 171 L HN 0.114 nan 8.230 nan 0.000 0.426 172 R N 3.421 124.019 120.500 0.164 0.000 2.738 172 R HA 0.144 4.485 4.340 0.002 0.000 0.275 172 R C -1.477 174.898 176.300 0.125 0.000 1.121 172 R CA -1.410 54.763 56.100 0.121 0.000 1.207 172 R CB 0.192 30.563 30.300 0.119 0.000 1.141 172 R HN 0.360 nan 8.270 nan 0.000 0.571 173 P HA -0.216 nan 4.420 nan 0.000 0.212 173 P C 1.107 178.505 177.300 0.162 0.000 1.178 173 P CA 1.307 64.482 63.100 0.125 0.000 0.915 173 P CB 0.018 31.760 31.700 0.071 0.000 0.788 174 K N -0.778 119.681 120.400 0.097 0.000 1.977 174 K HA -0.142 4.179 4.320 0.002 0.000 0.218 174 K C -0.452 176.177 176.600 0.049 0.000 1.051 174 K CA 2.574 58.894 56.287 0.055 0.000 0.953 174 K CB -2.109 30.409 32.500 0.029 0.000 0.727 174 K HN 0.093 nan 8.250 nan 0.000 0.445 175 P HA -0.197 nan 4.420 nan 0.000 0.216 175 P C 1.533 178.872 177.300 0.064 0.000 1.154 175 P CA 1.286 64.424 63.100 0.063 0.000 0.865 175 P CB -0.288 31.467 31.700 0.091 0.000 0.789 176 F N 1.350 121.311 119.950 0.020 0.000 2.026 176 F HA -0.203 4.325 4.527 0.002 0.000 0.296 176 F C 2.372 178.170 175.800 -0.003 0.000 1.133 176 F CA 1.863 59.872 58.000 0.015 0.000 1.188 176 F CB -1.286 37.722 39.000 0.015 0.000 0.968 176 F HN -0.072 nan 8.300 nan 0.000 0.476 177 A N -0.043 122.670 122.820 -0.178 0.000 1.958 177 A HA -0.231 4.090 4.320 0.002 0.000 0.221 177 A C 1.967 179.424 177.584 -0.212 0.000 1.178 177 A CA 2.076 53.979 52.037 -0.223 0.000 0.642 177 A CB -0.790 18.188 19.000 -0.036 0.000 0.816 177 A HN 0.532 nan 8.150 nan 0.000 0.453 178 E N -0.607 119.509 120.200 -0.140 0.000 2.435 178 E HA 0.155 4.506 4.350 0.002 0.000 0.195 178 E C 1.760 178.326 176.600 -0.057 0.000 1.029 178 E CA 0.845 57.193 56.400 -0.088 0.000 0.865 178 E CB -0.370 29.284 29.700 -0.077 0.000 0.833 178 E HN 0.608 nan 8.360 nan 0.000 0.510 179 A N -0.427 122.297 122.820 -0.160 0.000 2.238 179 A HA 0.016 4.337 4.320 0.002 0.000 0.210 179 A C 2.175 179.608 177.584 -0.250 0.000 1.179 179 A CA 0.065 52.023 52.037 -0.132 0.000 0.827 179 A CB -0.303 18.654 19.000 -0.072 0.000 0.856 179 A HN 0.257 nan 8.150 nan 0.000 0.488 180 C N -2.061 117.000 119.300 -0.398 0.000 2.507 180 C HA 0.070 4.531 4.460 0.002 0.000 0.280 180 C C 2.390 177.195 174.990 -0.309 0.000 1.345 180 C CA 0.756 59.418 59.018 -0.594 0.000 1.736 180 C CB -1.056 26.214 27.740 -0.784 0.000 2.060 180 C HN 0.762 nan 8.230 nan 0.000 0.498 181 H N 0.990 119.991 119.070 -0.114 0.000 2.253 181 H HA -0.155 4.402 4.556 0.002 0.000 0.296 181 H C 2.295 177.671 175.328 0.080 0.000 1.074 181 H CA 1.947 58.036 56.048 0.069 0.000 1.263 181 H CB -0.181 29.592 29.762 0.018 0.000 1.363 181 H HN 0.408 nan 8.280 nan 0.000 0.489 182 A N -0.012 122.892 122.820 0.141 0.000 2.093 182 A HA -0.220 4.101 4.320 0.002 0.000 0.222 182 A C 1.962 179.588 177.584 0.070 0.000 1.162 182 A CA 1.808 53.891 52.037 0.078 0.000 0.655 182 A CB -0.788 18.256 19.000 0.073 0.000 0.805 182 A HN 0.587 nan 8.150 nan 0.000 0.461 183 F N -3.247 116.637 119.950 -0.109 0.000 2.746 183 F HA 0.270 4.798 4.527 0.002 0.000 0.313 183 F C 1.227 177.036 175.800 0.014 0.000 1.095 183 F CA -0.590 57.350 58.000 -0.100 0.000 1.224 183 F CB 0.138 39.047 39.000 -0.152 0.000 1.060 183 F HN 0.261 nan 8.300 nan 0.000 0.584 184 W N 0.445 121.822 121.300 0.129 0.000 2.699 184 W HA 0.023 4.684 4.660 0.002 0.000 0.249 184 W C 1.421 177.904 176.519 -0.061 0.000 1.280 184 W CA 0.445 57.828 57.345 0.062 0.000 1.345 184 W CB -0.645 28.851 29.460 0.059 0.000 1.128 184 W HN 0.028 nan 8.180 nan 0.000 0.642 185 L N -0.241 121.028 121.223 0.077 0.000 2.551 185 L HA 0.026 4.367 4.340 0.002 0.000 0.228 185 L C 2.141 178.967 176.870 -0.074 0.000 1.153 185 L CA 1.889 56.706 54.840 -0.039 0.000 0.851 185 L CB -0.741 41.262 42.059 -0.093 0.000 0.959 185 L HN -0.000 nan 8.230 nan 0.000 0.451 186 G N -2.653 106.063 108.800 -0.140 0.000 2.310 186 G HA2 0.333 4.294 3.960 0.002 0.000 0.185 186 G HA3 0.333 4.294 3.960 0.002 0.000 0.185 186 G C 0.566 175.318 174.900 -0.245 0.000 1.460 186 G CA 0.423 45.398 45.100 -0.208 0.000 0.660 186 G HN 0.366 nan 8.290 nan 0.000 1.081 187 G N -0.031 108.542 108.800 -0.379 0.000 2.735 187 G HA2 0.495 4.456 3.960 0.002 0.000 0.301 187 G HA3 0.495 4.456 3.960 0.002 0.000 0.301 187 G C -0.358 174.677 174.900 0.225 0.000 1.279 187 G CA -0.114 44.862 45.100 -0.206 0.000 1.019 187 G HN -0.067 nan 8.290 nan 0.000 0.497 188 D N -1.385 119.249 120.400 0.390 0.000 2.454 188 D HA 0.146 4.787 4.640 0.002 0.000 0.214 188 D C -0.550 176.166 176.300 0.693 0.000 1.088 188 D CA 0.227 54.499 54.000 0.453 0.000 0.855 188 D CB 1.001 41.968 40.800 0.278 0.000 1.025 188 D HN 0.111 nan 8.370 nan 0.000 0.502 189 F N 1.678 121.951 119.950 0.539 0.000 2.556 189 F HA 0.453 4.981 4.527 0.002 0.000 0.314 189 F C -1.391 174.625 175.800 0.361 0.000 1.106 189 F CA -1.299 56.976 58.000 0.458 0.000 0.911 189 F CB 1.624 40.735 39.000 0.185 0.000 1.190 189 F HN -0.312 nan 8.300 nan 0.000 0.448 190 I N 5.649 126.188 120.570 -0.053 0.000 2.498 190 I HA 0.338 4.509 4.170 0.002 0.000 0.290 190 I C 0.156 175.871 176.117 -0.669 0.000 1.032 190 I CA -0.715 60.402 61.300 -0.305 0.000 1.073 190 I CB 2.036 39.803 38.000 -0.389 0.000 1.251 190 I HN 0.689 nan 8.210 nan 0.000 0.426 191 K N 3.302 123.406 120.400 -0.493 0.000 2.103 191 K HA 0.246 4.567 4.320 0.002 0.000 0.215 191 K C -0.007 176.328 176.600 -0.440 0.000 1.027 191 K CA 0.246 56.265 56.287 -0.447 0.000 0.953 191 K CB 0.296 32.734 32.500 -0.103 0.000 0.904 191 K HN 0.735 nan 8.250 nan 0.000 0.454 192 N N 0.704 119.308 118.700 -0.161 0.000 4.601 192 N HA -0.118 4.623 4.740 0.002 0.000 0.172 192 N C -2.045 173.436 175.510 -0.049 0.000 2.171 192 N CA -0.216 52.791 53.050 -0.072 0.000 2.696 192 N CB 0.091 38.503 38.487 -0.125 0.000 0.405 192 N HN 0.219 nan 8.380 nan 0.000 0.622 193 D N 2.080 122.468 120.400 -0.020 0.000 2.372 193 D HA 0.070 4.711 4.640 0.002 0.000 0.243 193 D C 1.113 177.419 176.300 0.009 0.000 1.121 193 D CA 0.361 54.364 54.000 0.004 0.000 0.898 193 D CB 0.950 41.755 40.800 0.010 0.000 1.202 193 D HN 0.476 nan 8.370 nan 0.000 0.428 194 E N 2.417 122.657 120.200 0.066 0.000 2.181 194 E HA -0.254 4.097 4.350 0.002 0.000 0.225 194 E C -0.979 175.622 176.600 0.002 0.000 1.073 194 E CA 1.702 58.143 56.400 0.068 0.000 0.916 194 E CB -1.191 28.562 29.700 0.089 0.000 0.793 194 E HN 0.486 nan 8.360 nan 0.000 0.472 195 P HA -0.094 nan 4.420 nan 0.000 0.222 195 P C -0.183 177.090 177.300 -0.044 0.000 1.153 195 P CA 0.863 63.952 63.100 -0.018 0.000 0.798 195 P CB 0.074 31.774 31.700 -0.001 0.000 0.796 196 Q N -0.161 119.597 119.800 -0.071 0.000 2.286 196 Q HA 0.359 4.700 4.340 0.002 0.000 0.290 196 Q C 1.002 176.937 176.000 -0.108 0.000 1.049 196 Q CA 0.780 56.505 55.803 -0.131 0.000 0.923 196 Q CB 0.231 28.849 28.738 -0.200 0.000 1.183 196 Q HN 0.197 nan 8.270 nan 0.000 0.383 197 G N 1.522 110.245 108.800 -0.129 0.000 3.507 197 G HA2 -0.032 3.929 3.960 0.002 0.000 0.162 197 G HA3 -0.032 3.929 3.960 0.002 0.000 0.162 197 G C -0.598 174.225 174.900 -0.128 0.000 1.230 197 G CA -0.328 44.716 45.100 -0.093 0.000 1.412 197 G HN 0.502 nan 8.290 nan 0.000 0.723 198 N N 1.199 119.828 118.700 -0.118 0.000 2.635 198 N HA 0.350 5.091 4.740 0.002 0.000 0.307 198 N C 0.009 175.438 175.510 -0.134 0.000 1.433 198 N CA -0.292 52.683 53.050 -0.125 0.000 0.973 198 N CB 0.337 38.772 38.487 -0.088 0.000 1.304 198 N HN 0.246 nan 8.380 nan 0.000 0.507 199 Q N 0.375 120.046 119.800 -0.216 0.000 2.540 199 Q HA 0.097 4.438 4.340 0.002 0.000 0.256 199 Q C -1.194 174.719 176.000 -0.144 0.000 1.084 199 Q CA -0.834 54.843 55.803 -0.209 0.000 0.956 199 Q CB 0.223 28.599 28.738 -0.603 0.000 1.303 199 Q HN 0.258 nan 8.270 nan 0.000 0.509 200 P HA -0.142 nan 4.420 nan 0.000 0.217 200 P C 0.466 177.828 177.300 0.103 0.000 1.151 200 P CA 1.310 64.461 63.100 0.084 0.000 0.828 200 P CB -0.042 31.741 31.700 0.139 0.000 0.788 201 F N -1.559 118.386 119.950 -0.009 0.000 2.664 201 F HA 0.721 5.249 4.527 0.002 0.000 0.301 201 F C 0.311 176.107 175.800 -0.006 0.000 1.126 201 F CA -0.733 57.264 58.000 -0.005 0.000 1.373 201 F CB -0.258 38.739 39.000 -0.005 0.000 1.042 201 F HN -0.035 nan 8.300 nan 0.000 0.535 202 A N 0.129 122.754 122.820 -0.325 0.000 1.884 202 A HA 0.286 4.607 4.320 0.002 0.000 0.236 202 A C -3.030 174.379 177.584 -0.292 0.000 2.280 202 A CA -0.894 50.937 52.037 -0.343 0.000 2.025 202 A CB -1.221 17.442 19.000 -0.562 0.000 0.560 202 A HN 0.079 nan 8.150 nan 0.000 0.945 203 P HA 0.074 nan 4.420 nan 0.000 0.266 203 P C 1.429 178.665 177.300 -0.107 0.000 1.195 203 P CA -0.244 62.779 63.100 -0.127 0.000 0.768 203 P CB 0.708 32.362 31.700 -0.077 0.000 0.838 204 L N 4.186 125.344 121.223 -0.110 0.000 1.970 204 L HA -0.183 4.158 4.340 0.002 0.000 0.212 204 L C 2.060 178.889 176.870 -0.069 0.000 1.071 204 L CA 2.216 57.010 54.840 -0.078 0.000 0.751 204 L CB -1.328 40.678 42.059 -0.087 0.000 0.889 204 L HN 0.274 nan 8.230 nan 0.000 0.432 205 R N 0.578 120.951 120.500 -0.211 0.000 2.113 205 R HA -0.191 4.150 4.340 0.002 0.000 0.244 205 R C 1.979 178.317 176.300 0.064 0.000 1.142 205 R CA 2.356 58.287 56.100 -0.282 0.000 0.953 205 R CB -0.453 29.677 30.300 -0.283 0.000 0.860 205 R HN 0.570 nan 8.270 nan 0.000 0.438 206 D N -1.791 118.634 120.400 0.043 0.000 2.305 206 D HA -0.008 4.633 4.640 0.002 0.000 0.206 206 D C 1.450 177.804 176.300 0.090 0.000 0.974 206 D CA 1.155 55.197 54.000 0.070 0.000 0.871 206 D CB 0.106 40.926 40.800 0.033 0.000 0.947 206 D HN 0.271 nan 8.370 nan 0.000 0.516 207 T N 1.451 116.057 114.554 0.087 0.000 2.781 207 T HA 0.021 4.372 4.350 0.002 0.000 0.252 207 T C 2.046 176.863 174.700 0.195 0.000 1.039 207 T CA 0.027 62.204 62.100 0.128 0.000 1.147 207 T CB 0.148 69.037 68.868 0.034 0.000 0.865 207 T HN 0.041 nan 8.240 nan 0.000 0.423 208 I N 1.860 122.574 120.570 0.239 0.000 2.502 208 I HA -0.180 3.991 4.170 0.002 0.000 0.258 208 I C 2.657 178.931 176.117 0.263 0.000 1.172 208 I CA 0.931 62.434 61.300 0.339 0.000 1.430 208 I CB -1.060 37.214 38.000 0.457 0.000 1.086 208 I HN 0.204 nan 8.210 nan 0.000 0.440 209 A N 0.297 123.238 122.820 0.201 0.000 1.855 209 A HA -0.127 4.194 4.320 0.002 0.000 0.213 209 A C 2.054 179.639 177.584 0.001 0.000 1.195 209 A CA 0.812 52.900 52.037 0.084 0.000 0.610 209 A CB -0.700 18.363 19.000 0.106 0.000 0.837 209 A HN 0.294 nan 8.150 nan 0.000 0.444 210 L N -0.202 121.043 121.223 0.038 0.000 2.456 210 L HA -0.045 4.296 4.340 0.002 0.000 0.224 210 L C 2.127 178.986 176.870 -0.018 0.000 1.148 210 L CA 0.989 55.835 54.840 0.010 0.000 0.825 210 L CB -0.231 41.857 42.059 0.047 0.000 0.937 210 L HN 0.210 nan 8.230 nan 0.000 0.450 211 V N -1.567 118.334 119.914 -0.023 0.000 2.825 211 V HA 0.002 4.123 4.120 0.002 0.000 0.246 211 V C 2.460 178.446 176.094 -0.180 0.000 1.068 211 V CA 0.984 63.233 62.300 -0.086 0.000 1.088 211 V CB -0.236 31.486 31.823 -0.169 0.000 0.733 211 V HN 0.422 nan 8.190 nan 0.000 0.468 212 A N 0.623 123.170 122.820 -0.455 0.000 1.883 212 A HA -0.311 4.010 4.320 0.002 0.000 0.217 212 A C 1.944 179.213 177.584 -0.525 0.000 1.186 212 A CA 2.481 53.898 52.037 -1.032 0.000 0.624 212 A CB -0.628 17.795 19.000 -0.962 0.000 0.822 212 A HN 0.645 nan 8.150 nan 0.000 0.444 213 D N -0.281 119.944 120.400 -0.291 0.000 2.083 213 D HA 0.026 4.667 4.640 0.002 0.000 0.199 213 D C 1.788 178.034 176.300 -0.091 0.000 0.980 213 D CA 1.722 55.622 54.000 -0.167 0.000 0.851 213 D CB -0.365 40.371 40.800 -0.105 0.000 0.997 213 D HN 0.309 nan 8.370 nan 0.000 0.449 214 A N -0.417 122.391 122.820 -0.020 0.000 2.309 214 A HA -0.090 4.231 4.320 0.002 0.000 0.210 214 A C 2.000 179.709 177.584 0.210 0.000 1.216 214 A CA 1.430 53.542 52.037 0.126 0.000 0.731 214 A CB -1.092 17.986 19.000 0.130 0.000 0.762 214 A HN 0.569 nan 8.150 nan 0.000 0.497 215 M N -1.355 118.251 119.600 0.009 0.000 2.556 215 M HA 0.081 4.562 4.480 0.002 0.000 0.259 215 M C 2.105 178.258 176.300 -0.246 0.000 1.175 215 M CA 0.827 55.959 55.300 -0.279 0.000 1.202 215 M CB 0.005 32.302 32.600 -0.504 0.000 1.298 215 M HN 0.308 nan 8.290 nan 0.000 0.492 216 R N 0.487 120.862 120.500 -0.209 0.000 2.080 216 R HA -0.123 4.218 4.340 0.002 0.000 0.236 216 R C 2.265 178.521 176.300 -0.074 0.000 1.137 216 R CA 2.224 58.228 56.100 -0.160 0.000 0.943 216 R CB -0.553 29.658 30.300 -0.149 0.000 0.846 216 R HN 0.496 nan 8.270 nan 0.000 0.431 217 R N 0.568 121.066 120.500 -0.003 0.000 2.070 217 R HA -0.061 4.280 4.340 0.002 0.000 0.233 217 R C 2.362 178.701 176.300 0.065 0.000 1.137 217 R CA 1.460 57.605 56.100 0.075 0.000 0.945 217 R CB -0.526 29.886 30.300 0.186 0.000 0.845 217 R HN 0.201 nan 8.270 nan 0.000 0.430 218 A N 1.411 124.257 122.820 0.044 0.000 2.067 218 A HA -0.164 4.157 4.320 0.002 0.000 0.219 218 A C 2.067 179.606 177.584 -0.074 0.000 1.158 218 A CA 1.062 53.062 52.037 -0.062 0.000 0.661 218 A CB -0.271 18.731 19.000 0.003 0.000 0.801 218 A HN 0.339 nan 8.150 nan 0.000 0.452 219 Q N -0.420 119.316 119.800 -0.106 0.000 2.046 219 Q HA -0.190 4.152 4.340 0.002 0.000 0.200 219 Q C 1.523 177.487 176.000 -0.060 0.000 0.975 219 Q CA 1.597 57.334 55.803 -0.110 0.000 0.836 219 Q CB -0.316 28.332 28.738 -0.150 0.000 0.896 219 Q HN 0.608 nan 8.270 nan 0.000 0.428 220 D N 0.982 121.351 120.400 -0.050 0.000 2.092 220 D HA -0.163 4.478 4.640 0.002 0.000 0.193 220 D C 1.615 177.905 176.300 -0.018 0.000 0.994 220 D CA 1.305 55.288 54.000 -0.029 0.000 0.828 220 D CB -0.036 40.752 40.800 -0.021 0.000 0.963 220 D HN 0.305 nan 8.370 nan 0.000 0.450 221 E N -0.900 119.291 120.200 -0.014 0.000 2.347 221 E HA -0.033 4.318 4.350 0.002 0.000 0.196 221 E C 1.172 177.761 176.600 -0.018 0.000 1.008 221 E CA 0.838 57.232 56.400 -0.011 0.000 0.852 221 E CB 0.152 29.843 29.700 -0.015 0.000 0.783 221 E HN 0.207 nan 8.360 nan 0.000 0.505 222 T N -1.203 113.337 114.554 -0.023 0.000 2.971 222 T HA 0.194 4.545 4.350 0.002 0.000 0.252 222 T C 1.402 176.097 174.700 -0.009 0.000 1.022 222 T CA 0.438 62.528 62.100 -0.017 0.000 0.980 222 T CB 0.925 69.781 68.868 -0.020 0.000 1.044 222 T HN 0.375 nan 8.240 nan 0.000 0.501 223 G N 2.095 110.887 108.800 -0.013 0.000 2.412 223 G HA2 -0.291 3.670 3.960 0.002 0.000 0.252 223 G HA3 -0.291 3.670 3.960 0.002 0.000 0.252 223 G C 0.045 174.945 174.900 -0.001 0.000 1.038 223 G CA 0.295 45.391 45.100 -0.007 0.000 0.628 223 G HN 0.546 nan 8.290 nan 0.000 0.531 224 E N 1.311 121.512 120.200 0.003 0.000 2.338 224 E HA 0.562 4.913 4.350 0.002 0.000 0.272 224 E C 0.701 177.306 176.600 0.008 0.000 1.029 224 E CA 0.046 56.455 56.400 0.015 0.000 0.872 224 E CB 1.037 30.752 29.700 0.026 0.000 1.015 224 E HN 0.662 nan 8.360 nan 0.000 0.417 225 A N 3.625 126.468 122.820 0.038 0.000 2.322 225 A HA 0.342 4.663 4.320 0.002 0.000 0.269 225 A C -0.350 177.254 177.584 0.032 0.000 1.094 225 A CA -0.385 51.699 52.037 0.078 0.000 0.807 225 A CB 0.557 19.671 19.000 0.189 0.000 1.047 225 A HN 0.332 nan 8.150 nan 0.000 0.487 226 K N 0.496 120.893 120.400 -0.006 0.000 2.267 226 K HA 0.666 4.987 4.320 0.002 0.000 0.246 226 K C -1.475 175.143 176.600 0.029 0.000 0.954 226 K CA -0.800 55.358 56.287 -0.216 0.000 0.824 226 K CB 1.632 33.536 32.500 -0.992 0.000 1.167 226 K HN 0.397 nan 8.250 nan 0.000 0.431 227 L N 2.450 123.789 121.223 0.194 0.000 2.349 227 L HA 0.466 4.807 4.340 0.002 0.000 0.278 227 L C -0.965 176.222 176.870 0.528 0.000 0.996 227 L CA -0.622 54.450 54.840 0.387 0.000 0.825 227 L CB 0.602 42.975 42.059 0.524 0.000 1.243 227 L HN 0.505 nan 8.230 nan 0.000 0.412 228 F N 1.956 122.079 119.950 0.289 0.000 2.469 228 F HA 0.509 5.037 4.527 0.002 0.000 0.332 228 F C 0.494 176.273 175.800 -0.034 0.000 1.103 228 F CA -0.248 57.880 58.000 0.214 0.000 0.979 228 F CB 1.868 41.188 39.000 0.534 0.000 1.137 228 F HN 0.396 nan 8.300 nan 0.000 0.463 229 S N 4.577 119.703 115.700 -0.958 0.000 2.411 229 S HA 0.687 5.158 4.470 0.002 0.000 0.294 229 S C -0.376 173.873 174.600 -0.586 0.000 1.115 229 S CA -0.563 57.336 58.200 -0.503 0.000 1.071 229 S CB -0.079 63.051 63.200 -0.118 0.000 0.967 229 S HN 0.802 nan 8.310 nan 0.000 0.488 230 A N 5.092 127.760 122.820 -0.252 0.000 2.269 230 A HA 0.347 4.668 4.320 0.002 0.000 0.302 230 A C 0.484 178.042 177.584 -0.042 0.000 1.266 230 A CA -0.736 51.254 52.037 -0.080 0.000 0.894 230 A CB 0.098 19.141 19.000 0.072 0.000 1.147 230 A HN 0.856 nan 8.150 nan 0.000 0.537 231 N N 3.244 121.919 118.700 -0.041 0.000 2.423 231 N HA 0.049 4.790 4.740 0.002 0.000 0.275 231 N C 0.157 175.670 175.510 0.006 0.000 1.283 231 N CA 0.251 53.285 53.050 -0.027 0.000 0.932 231 N CB 0.274 38.737 38.487 -0.040 0.000 1.185 231 N HN 0.698 nan 8.380 nan 0.000 0.483 232 I N 0.121 120.703 120.570 0.021 0.000 3.762 232 I HA 0.236 4.407 4.170 0.002 0.000 0.333 232 I C -0.153 175.989 176.117 0.042 0.000 1.566 232 I CA -0.684 60.645 61.300 0.049 0.000 1.129 232 I CB 0.228 38.281 38.000 0.088 0.000 1.218 232 I HN 0.053 nan 8.210 nan 0.000 0.456 233 T N 3.010 117.570 114.554 0.012 0.000 2.867 233 T HA 0.540 4.891 4.350 0.002 0.000 0.297 233 T C 0.284 174.987 174.700 0.005 0.000 0.989 233 T CA 0.432 62.529 62.100 -0.005 0.000 1.159 233 T CB 0.662 69.513 68.868 -0.028 0.000 0.928 233 T HN 0.632 nan 8.240 nan 0.000 0.538 234 A N 3.049 125.875 122.820 0.009 0.000 2.564 234 A HA 0.703 5.024 4.320 0.002 0.000 0.288 234 A C 0.149 177.736 177.584 0.005 0.000 1.164 234 A CA -0.708 51.338 52.037 0.015 0.000 0.712 234 A CB 1.318 20.341 19.000 0.038 0.000 1.303 234 A HN 0.623 nan 8.150 nan 0.000 0.418 235 D N -0.337 120.066 120.400 0.005 0.000 2.735 235 D HA 0.096 4.737 4.640 0.002 0.000 0.267 235 D C -0.198 176.106 176.300 0.006 0.000 1.081 235 D CA 0.821 54.819 54.000 -0.004 0.000 0.980 235 D CB -0.024 40.770 40.800 -0.010 0.000 1.129 235 D HN 0.553 nan 8.370 nan 0.000 0.459 236 D N 1.628 122.036 120.400 0.013 0.000 2.382 236 D HA 0.008 4.649 4.640 0.002 0.000 0.259 236 D C -1.685 174.663 176.300 0.080 0.000 1.224 236 D CA -1.473 52.541 54.000 0.024 0.000 0.894 236 D CB 1.401 42.214 40.800 0.022 0.000 1.127 236 D HN -0.006 nan 8.370 nan 0.000 0.487 237 P HA -0.082 nan 4.420 nan 0.000 0.236 237 P C 0.502 178.023 177.300 0.369 0.000 1.172 237 P CA 0.470 63.678 63.100 0.181 0.000 0.759 237 P CB 0.001 31.800 31.700 0.165 0.000 0.843 238 F N -0.225 119.719 119.950 -0.010 0.000 2.678 238 F HA 0.183 4.711 4.527 0.002 0.000 0.305 238 F C 2.074 177.885 175.800 0.019 0.000 1.090 238 F CA -0.311 57.688 58.000 -0.002 0.000 1.272 238 F CB -0.156 38.842 39.000 -0.003 0.000 1.060 238 F HN -0.037 nan 8.300 nan 0.000 0.576 239 E N 0.347 120.661 120.200 0.189 0.000 2.290 239 E HA 0.056 4.407 4.350 0.002 0.000 0.197 239 E C 2.036 178.701 176.600 0.108 0.000 0.948 239 E CA 0.810 57.281 56.400 0.118 0.000 0.895 239 E CB -0.248 29.500 29.700 0.080 0.000 0.865 239 E HN 0.348 nan 8.360 nan 0.000 0.486 240 I N 0.492 121.127 120.570 0.109 0.000 2.142 240 I HA -0.239 3.932 4.170 0.002 0.000 0.240 240 I C 2.092 178.306 176.117 0.161 0.000 1.078 240 I CA 1.197 62.563 61.300 0.110 0.000 1.343 240 I CB -0.120 37.927 38.000 0.078 0.000 1.046 240 I HN 0.197 nan 8.210 nan 0.000 0.405 241 I N 0.460 121.083 120.570 0.088 0.000 2.202 241 I HA -0.250 3.921 4.170 0.002 0.000 0.242 241 I C 2.538 178.775 176.117 0.199 0.000 1.091 241 I CA 1.365 62.709 61.300 0.072 0.000 1.368 241 I CB -0.379 37.506 38.000 -0.191 0.000 1.058 241 I HN 0.156 nan 8.210 nan 0.000 0.410 242 A N 0.141 123.044 122.820 0.138 0.000 2.168 242 A HA -0.084 4.237 4.320 0.002 0.000 0.215 242 A C 2.285 179.972 177.584 0.171 0.000 1.152 242 A CA 0.978 53.101 52.037 0.143 0.000 0.716 242 A CB -0.389 18.674 19.000 0.105 0.000 0.794 242 A HN 0.300 nan 8.150 nan 0.000 0.465 243 R N -1.061 119.542 120.500 0.172 0.000 2.023 243 R HA 0.062 4.403 4.340 0.002 0.000 0.217 243 R C 2.540 178.952 176.300 0.186 0.000 1.255 243 R CA 0.814 57.011 56.100 0.162 0.000 0.981 243 R CB -0.953 29.414 30.300 0.112 0.000 0.853 243 R HN 0.428 nan 8.270 nan 0.000 0.463 244 G N 1.652 110.541 108.800 0.148 0.000 2.649 244 G HA2 -0.353 3.608 3.960 0.002 0.000 0.220 244 G HA3 -0.353 3.608 3.960 0.002 0.000 0.220 244 G C 1.141 175.937 174.900 -0.173 0.000 1.189 244 G CA 1.506 46.534 45.100 -0.122 0.000 0.777 244 G HN 0.418 nan 8.290 nan 0.000 0.602 245 E N -0.818 119.470 120.200 0.145 0.000 2.153 245 E HA -0.120 4.231 4.350 0.002 0.000 0.194 245 E C 2.007 178.656 176.600 0.082 0.000 0.988 245 E CA 0.932 57.410 56.400 0.128 0.000 0.811 245 E CB -0.217 29.601 29.700 0.198 0.000 0.746 245 E HN 0.632 nan 8.360 nan 0.000 0.466 246 Y N 1.386 121.711 120.300 0.042 0.000 2.079 246 Y HA -0.284 4.267 4.550 0.002 0.000 0.267 246 Y C 2.288 178.220 175.900 0.053 0.000 1.104 246 Y CA 1.337 59.468 58.100 0.051 0.000 1.086 246 Y CB -0.855 37.639 38.460 0.056 0.000 0.989 246 Y HN -0.228 nan 8.280 nan 0.000 0.477 247 V N 1.052 120.965 119.914 -0.002 0.000 2.280 247 V HA -0.413 3.708 4.120 0.002 0.000 0.258 247 V C 2.504 178.541 176.094 -0.095 0.000 1.081 247 V CA 2.513 64.801 62.300 -0.020 0.000 1.070 247 V CB -0.885 30.951 31.823 0.021 0.000 0.666 247 V HN 0.562 nan 8.190 nan 0.000 0.450 248 L N -0.172 120.963 121.223 -0.146 0.000 2.240 248 L HA -0.066 4.275 4.340 0.002 0.000 0.211 248 L C 2.445 179.295 176.870 -0.034 0.000 1.106 248 L CA 1.541 56.311 54.840 -0.117 0.000 0.793 248 L CB -0.521 41.419 42.059 -0.198 0.000 0.927 248 L HN 0.569 nan 8.230 nan 0.000 0.446 249 E N -0.945 119.208 120.200 -0.079 0.000 2.474 249 E HA -0.060 4.291 4.350 0.002 0.000 0.194 249 E C 1.331 177.876 176.600 -0.092 0.000 1.041 249 E CA 0.611 56.974 56.400 -0.061 0.000 0.874 249 E CB 0.158 29.829 29.700 -0.047 0.000 0.914 249 E HN 0.187 nan 8.360 nan 0.000 0.498 250 T N 0.109 114.579 114.554 -0.139 0.000 3.051 250 T HA 0.107 4.458 4.350 0.002 0.000 0.255 250 T C 0.662 175.344 174.700 -0.029 0.000 1.085 250 T CA 0.115 62.118 62.100 -0.161 0.000 1.109 250 T CB -0.140 68.481 68.868 -0.412 0.000 0.921 250 T HN 0.117 nan 8.240 nan 0.000 0.488 251 F N 1.473 121.340 119.950 -0.138 0.000 2.615 251 F HA 0.290 4.818 4.527 0.002 0.000 0.297 251 F C 2.020 177.764 175.800 -0.094 0.000 1.124 251 F CA 0.178 58.120 58.000 -0.096 0.000 1.451 251 F CB -0.678 38.291 39.000 -0.052 0.000 1.103 251 F HN 0.285 nan 8.300 nan 0.000 0.569 252 G N 1.201 110.026 108.800 0.042 0.000 2.622 252 G HA2 -0.450 3.511 3.960 0.002 0.000 0.307 252 G HA3 -0.450 3.511 3.960 0.002 0.000 0.307 252 G C 1.220 176.137 174.900 0.028 0.000 1.226 252 G CA 0.739 45.838 45.100 -0.002 0.000 0.997 252 G HN 0.316 nan 8.290 nan 0.000 0.551 253 E N 1.383 121.583 120.200 -0.001 0.000 2.267 253 E HA -0.101 4.250 4.350 0.002 0.000 0.197 253 E C 1.716 178.332 176.600 0.025 0.000 0.998 253 E CA 1.918 58.323 56.400 0.007 0.000 0.830 253 E CB -0.654 29.033 29.700 -0.021 0.000 0.751 253 E HN 0.485 nan 8.360 nan 0.000 0.491 254 N N 0.759 119.453 118.700 -0.009 0.000 2.461 254 N HA 0.167 4.908 4.740 0.002 0.000 0.188 254 N C 1.358 177.019 175.510 0.251 0.000 1.134 254 N CA 0.871 53.897 53.050 -0.041 0.000 0.878 254 N CB 0.053 38.416 38.487 -0.206 0.000 0.972 254 N HN 0.348 nan 8.380 nan 0.000 0.456 255 A N 0.396 123.350 122.820 0.222 0.000 1.948 255 A HA -0.178 4.143 4.320 0.002 0.000 0.220 255 A C 2.221 179.888 177.584 0.138 0.000 1.177 255 A CA 1.918 54.051 52.037 0.160 0.000 0.636 255 A CB -0.599 18.448 19.000 0.079 0.000 0.815 255 A HN 0.317 nan 8.150 nan 0.000 0.449 256 S N -0.720 115.093 115.700 0.189 0.000 2.474 256 S HA -0.104 4.367 4.470 0.002 0.000 0.235 256 S C 1.373 176.023 174.600 0.083 0.000 0.997 256 S CA 0.863 59.133 58.200 0.117 0.000 0.949 256 S CB -0.537 62.698 63.200 0.059 0.000 0.766 256 S HN 0.799 nan 8.310 nan 0.000 0.517 257 H N 0.448 119.558 119.070 0.067 0.000 2.539 257 H HA 0.242 4.799 4.556 0.002 0.000 0.267 257 H C 0.051 175.437 175.328 0.097 0.000 0.982 257 H CA 0.059 56.156 56.048 0.082 0.000 1.146 257 H CB 0.253 30.073 29.762 0.096 0.000 1.382 257 H HN 0.235 nan 8.280 nan 0.000 0.577 258 V N 1.096 121.092 119.914 0.136 0.000 2.539 258 V HA 0.558 4.679 4.120 0.002 0.000 0.292 258 V C 0.375 176.507 176.094 0.063 0.000 1.045 258 V CA -0.938 61.371 62.300 0.015 0.000 0.945 258 V CB 1.612 33.275 31.823 -0.266 0.000 0.993 258 V HN 0.217 nan 8.190 nan 0.000 0.464 259 A N 4.460 127.339 122.820 0.097 0.000 2.342 259 A HA 0.834 5.155 4.320 0.002 0.000 0.323 259 A C -0.683 176.990 177.584 0.149 0.000 1.125 259 A CA -0.704 51.479 52.037 0.243 0.000 0.785 259 A CB 0.851 20.096 19.000 0.407 0.000 1.221 259 A HN 0.841 nan 8.150 nan 0.000 0.463 260 L N 2.588 123.899 121.223 0.146 0.000 2.278 260 L HA 0.375 4.716 4.340 0.002 0.000 0.287 260 L C -0.235 176.713 176.870 0.130 0.000 1.072 260 L CA -0.217 54.673 54.840 0.084 0.000 0.819 260 L CB 0.729 42.829 42.059 0.069 0.000 1.176 260 L HN 0.700 nan 8.230 nan 0.000 0.435 261 L N 5.292 126.553 121.223 0.064 0.000 2.282 261 L HA 0.644 4.985 4.340 0.002 0.000 0.288 261 L C -0.831 176.029 176.870 -0.016 0.000 1.033 261 L CA -0.270 54.571 54.840 0.002 0.000 0.807 261 L CB 1.466 43.470 42.059 -0.092 0.000 1.209 261 L HN 0.313 nan 8.230 nan 0.000 0.423 262 V N 4.144 124.037 119.914 -0.035 0.000 2.577 262 V HA 0.299 4.420 4.120 0.002 0.000 0.303 262 V C -0.944 175.077 176.094 -0.121 0.000 1.042 262 V CA -0.567 61.689 62.300 -0.073 0.000 0.872 262 V CB 1.801 33.586 31.823 -0.062 0.000 0.998 262 V HN 0.775 nan 8.190 nan 0.000 0.423 263 D N 3.716 124.041 120.400 -0.125 0.000 2.518 263 D HA 0.279 4.920 4.640 0.002 0.000 0.230 263 D C 1.247 177.452 176.300 -0.157 0.000 1.138 263 D CA -0.013 53.907 54.000 -0.133 0.000 0.964 263 D CB 1.093 41.803 40.800 -0.150 0.000 1.011 263 D HN 0.586 nan 8.370 nan 0.000 0.517 264 G N 1.504 110.084 108.800 -0.367 0.000 2.776 264 G HA2 -0.240 3.721 3.960 0.002 0.000 0.209 264 G HA3 -0.240 3.721 3.960 0.002 0.000 0.209 264 G C 0.920 175.727 174.900 -0.155 0.000 1.145 264 G CA 0.290 45.085 45.100 -0.507 0.000 0.791 264 G HN 0.520 nan 8.290 nan 0.000 0.530 265 Y N 0.945 121.253 120.300 0.013 0.000 2.230 265 Y HA 0.046 4.597 4.550 0.002 0.000 0.294 265 Y C 2.435 178.348 175.900 0.022 0.000 1.120 265 Y CA 1.481 59.660 58.100 0.133 0.000 1.129 265 Y CB 0.081 38.651 38.460 0.184 0.000 1.040 265 Y HN 0.103 nan 8.280 nan 0.000 0.519 266 V N -0.984 119.012 119.914 0.137 0.000 3.563 266 V HA 0.463 4.584 4.120 0.002 0.000 0.299 266 V C 0.721 176.795 176.094 -0.033 0.000 1.290 266 V CA 1.107 63.433 62.300 0.044 0.000 1.201 266 V CB -0.634 31.243 31.823 0.089 0.000 1.045 266 V HN 0.429 nan 8.190 nan 0.000 0.425 267 A N -0.702 122.079 122.820 -0.065 0.000 2.480 267 A HA 0.691 5.012 4.320 0.002 0.000 0.191 267 A C 1.282 178.822 177.584 -0.073 0.000 1.503 267 A CA 0.653 52.653 52.037 -0.063 0.000 1.110 267 A CB 0.107 19.072 19.000 -0.060 0.000 1.401 267 A HN 1.992 nan 8.150 nan 0.000 0.533 268 G N -1.204 107.539 108.800 -0.095 0.000 2.733 268 G HA2 0.268 4.229 3.960 0.002 0.000 0.686 268 G HA3 0.268 4.229 3.960 0.002 0.000 0.686 268 G C 0.905 175.765 174.900 -0.066 0.000 1.373 268 G CA 0.066 45.116 45.100 -0.084 0.000 0.838 268 G HN 1.684 nan 8.290 nan 0.000 0.588 269 A N 0.010 122.813 122.820 -0.029 0.000 2.225 269 A HA 0.121 4.442 4.320 0.002 0.000 0.222 269 A C 2.636 180.218 177.584 -0.003 0.000 1.170 269 A CA 3.263 55.303 52.037 0.005 0.000 0.672 269 A CB -0.475 18.559 19.000 0.056 0.000 0.802 269 A HN 2.478 nan 8.150 nan 0.000 0.481 270 A N -1.459 121.352 122.820 -0.014 0.000 2.115 270 A HA 0.541 4.862 4.320 0.002 0.000 0.211 270 A C 2.251 179.823 177.584 -0.019 0.000 1.169 270 A CA 1.189 53.220 52.037 -0.009 0.000 0.787 270 A CB -0.504 18.494 19.000 -0.004 0.000 0.858 270 A HN 0.882 nan 8.150 nan 0.000 0.474 271 A N 0.607 123.403 122.820 -0.040 0.000 1.840 271 A HA 0.028 4.349 4.320 0.002 0.000 0.214 271 A C 1.944 179.498 177.584 -0.050 0.000 1.198 271 A CA 1.330 53.342 52.037 -0.041 0.000 0.608 271 A CB -0.578 18.389 19.000 -0.056 0.000 0.839 271 A HN 0.339 nan 8.150 nan 0.000 0.443 272 I N 0.571 121.088 120.570 -0.089 0.000 2.236 272 I HA -0.240 3.931 4.170 0.002 0.000 0.249 272 I C 2.035 178.134 176.117 -0.031 0.000 1.102 272 I CA 2.113 63.362 61.300 -0.085 0.000 1.365 272 I CB -1.446 36.483 38.000 -0.119 0.000 1.051 272 I HN 0.263 nan 8.210 nan 0.000 0.420 273 T N -0.245 114.298 114.554 -0.018 0.000 3.113 273 T HA -0.019 4.333 4.350 0.002 0.000 0.256 273 T C 1.715 176.398 174.700 -0.029 0.000 1.131 273 T CA 0.857 62.953 62.100 -0.007 0.000 1.074 273 T CB -0.026 68.849 68.868 0.012 0.000 0.944 273 T HN 0.363 nan 8.240 nan 0.000 0.516 274 T N 1.327 115.857 114.554 -0.039 0.000 2.983 274 T HA 0.240 4.591 4.350 0.002 0.000 0.250 274 T C 2.499 177.125 174.700 -0.123 0.000 1.037 274 T CA 0.627 62.681 62.100 -0.077 0.000 1.142 274 T CB -0.290 68.549 68.868 -0.048 0.000 0.876 274 T HN 0.359 nan 8.240 nan 0.000 0.455 275 A N 2.290 125.086 122.820 -0.040 0.000 1.851 275 A HA -0.086 4.235 4.320 0.002 0.000 0.216 275 A C 1.930 179.545 177.584 0.052 0.000 1.195 275 A CA 1.769 53.843 52.037 0.062 0.000 0.622 275 A CB -0.478 18.563 19.000 0.068 0.000 0.831 275 A HN 0.370 nan 8.150 nan 0.000 0.444 276 R N -1.473 119.032 120.500 0.009 0.000 0.907 276 R HA 0.144 4.485 4.340 0.002 0.000 0.051 276 R C 1.773 178.056 176.300 -0.029 0.000 0.449 276 R CA 1.154 57.256 56.100 0.004 0.000 2.146 276 R CB -0.613 29.686 30.300 -0.001 0.000 0.497 276 R HN 0.323 nan 8.270 nan 0.000 0.796 277 R N -0.770 119.710 120.500 -0.035 0.000 2.714 277 R HA -0.362 3.979 4.340 0.002 0.000 0.155 277 R C 2.144 178.378 176.300 -0.109 0.000 0.602 277 R CA 2.873 58.938 56.100 -0.059 0.000 0.507 277 R CB -0.852 29.418 30.300 -0.050 0.000 0.654 277 R HN 0.539 nan 8.270 nan 0.000 0.347 278 R N -1.100 119.273 120.500 -0.211 0.000 2.075 278 R HA 0.112 4.453 4.340 0.002 0.000 0.220 278 R C 0.084 176.176 176.300 -0.346 0.000 1.118 278 R CA 1.576 57.443 56.100 -0.389 0.000 0.986 278 R CB 0.148 30.031 30.300 -0.696 0.000 0.884 278 R HN 0.211 nan 8.270 nan 0.000 0.439 279 F N 1.245 121.187 119.950 -0.014 0.000 2.371 279 F HA 0.453 4.981 4.527 0.002 0.000 0.343 279 F C -1.925 173.873 175.800 -0.003 0.000 1.150 279 F CA -3.059 54.939 58.000 -0.004 0.000 1.220 279 F CB 1.721 40.723 39.000 0.002 0.000 1.475 279 F HN 0.060 nan 8.300 nan 0.000 0.521 280 P HA -0.013 nan 4.420 nan 0.000 0.227 280 P C 0.907 178.249 177.300 0.069 0.000 1.161 280 P CA 0.925 64.067 63.100 0.070 0.000 0.788 280 P CB 0.504 32.225 31.700 0.037 0.000 0.822 281 D N -0.221 120.233 120.400 0.090 0.000 2.091 281 D HA -0.068 4.573 4.640 0.002 0.000 0.199 281 D C 0.604 176.954 176.300 0.083 0.000 0.980 281 D CA 0.938 54.984 54.000 0.076 0.000 0.831 281 D CB -1.084 39.762 40.800 0.077 0.000 0.987 281 D HN 0.209 nan 8.370 nan 0.000 0.460 282 N N -0.101 118.659 118.700 0.100 0.000 2.381 282 N HA 0.039 4.780 4.740 0.002 0.000 0.241 282 N C -0.505 175.089 175.510 0.141 0.000 1.279 282 N CA -0.300 52.812 53.050 0.104 0.000 0.896 282 N CB 0.450 38.965 38.487 0.046 0.000 1.118 282 N HN -0.040 nan 8.380 nan 0.000 0.438 283 F N 1.987 121.947 119.950 0.016 0.000 2.444 283 F HA 0.249 4.777 4.527 0.002 0.000 0.360 283 F C -0.199 175.638 175.800 0.062 0.000 1.106 283 F CA -0.510 57.497 58.000 0.012 0.000 1.170 283 F CB 0.252 39.248 39.000 -0.006 0.000 1.113 283 F HN 0.275 nan 8.300 nan 0.000 0.521 284 L N 8.220 129.248 121.223 -0.324 0.000 2.302 284 L HA 0.201 4.543 4.340 0.002 0.000 0.285 284 L C -0.294 176.465 176.870 -0.185 0.000 1.090 284 L CA -0.364 54.389 54.840 -0.144 0.000 0.866 284 L CB -0.178 41.823 42.059 -0.096 0.000 1.244 284 L HN 0.666 nan 8.230 nan 0.000 0.435 285 H N 4.510 123.550 119.070 -0.051 0.000 2.878 285 H HA 0.021 4.578 4.556 0.002 0.000 0.290 285 H C -1.288 174.145 175.328 0.176 0.000 1.065 285 H CA -0.587 55.525 56.048 0.106 0.000 1.477 285 H CB 0.689 30.654 29.762 0.338 0.000 1.484 285 H HN 0.540 nan 8.280 nan 0.000 0.504 286 Y N 7.089 127.521 120.300 0.220 0.000 2.595 286 Y HA 0.128 4.679 4.550 0.002 0.000 0.336 286 Y C -0.797 175.207 175.900 0.173 0.000 0.996 286 Y CA -0.880 57.285 58.100 0.109 0.000 1.260 286 Y CB -0.501 37.975 38.460 0.026 0.000 1.108 286 Y HN 0.674 nan 8.280 nan 0.000 0.509 287 H N 6.245 125.376 119.070 0.103 0.000 2.610 287 H HA 0.288 4.845 4.556 0.002 0.000 0.336 287 H C 0.561 175.975 175.328 0.144 0.000 1.087 287 H CA -0.490 55.477 56.048 -0.134 0.000 1.405 287 H CB 1.079 30.611 29.762 -0.383 0.000 1.460 287 H HN 0.779 nan 8.280 nan 0.000 0.538 288 R N 3.577 124.176 120.500 0.166 0.000 2.094 288 R HA 0.180 4.521 4.340 0.002 0.000 0.214 288 R C 0.775 177.058 176.300 -0.029 0.000 1.174 288 R CA 0.893 57.112 56.100 0.199 0.000 0.919 288 R CB -0.424 29.924 30.300 0.080 0.000 0.795 288 R HN 0.799 nan 8.270 nan 0.000 0.465 289 A N -0.741 121.985 122.820 -0.158 0.000 4.868 289 A HA -0.120 4.201 4.320 0.002 0.000 0.225 289 A C 0.878 178.428 177.584 -0.057 0.000 2.471 289 A CA 0.108 52.059 52.037 -0.142 0.000 0.712 289 A CB -1.991 16.916 19.000 -0.155 0.000 0.828 289 A HN 0.574 nan 8.150 nan 0.000 0.295 290 G N 0.764 109.469 108.800 -0.157 0.000 3.392 290 G HA2 0.350 4.311 3.960 0.002 0.000 0.247 290 G HA3 0.350 4.311 3.960 0.002 0.000 0.247 290 G C 0.762 175.149 174.900 -0.855 0.000 1.161 290 G CA 1.191 46.100 45.100 -0.319 0.000 1.739 290 G HN 1.365 nan 8.290 nan 0.000 0.619 291 H N -1.019 117.528 119.070 -0.872 0.000 2.495 291 H HA -0.017 4.540 4.556 0.002 0.000 0.287 291 H C 2.143 177.127 175.328 -0.573 0.000 1.033 291 H CA 0.874 56.271 56.048 -1.086 0.000 1.307 291 H CB -0.424 29.088 29.762 -0.417 0.000 1.401 291 H HN 0.259 nan 8.280 nan 0.000 0.555 292 G N 0.592 108.767 108.800 -1.042 0.000 2.598 292 G HA2 -0.016 3.945 3.960 0.002 0.000 0.215 292 G HA3 -0.016 3.945 3.960 0.002 0.000 0.215 292 G C 1.881 176.563 174.900 -0.364 0.000 1.131 292 G CA 0.687 45.403 45.100 -0.640 0.000 0.785 292 G HN 0.637 nan 8.290 nan 0.000 0.539 293 A N 0.160 122.778 122.820 -0.336 0.000 1.851 293 A HA 0.029 4.350 4.320 0.002 0.000 0.216 293 A C 2.334 179.833 177.584 -0.141 0.000 1.195 293 A CA 2.068 54.006 52.037 -0.165 0.000 0.622 293 A CB -0.453 18.518 19.000 -0.049 0.000 0.831 293 A HN 0.305 nan 8.150 nan 0.000 0.444 294 V N -0.513 119.299 119.914 -0.171 0.000 3.621 294 V HA -0.015 4.106 4.120 0.002 0.000 0.263 294 V C 2.216 178.166 176.094 -0.241 0.000 1.272 294 V CA 1.606 63.785 62.300 -0.201 0.000 1.080 294 V CB 0.185 31.876 31.823 -0.219 0.000 0.816 294 V HN 0.815 nan 8.190 nan 0.000 0.451 295 T N -3.488 110.941 114.554 -0.208 0.000 3.022 295 T HA 0.135 4.486 4.350 0.002 0.000 0.250 295 T C 0.920 175.596 174.700 -0.039 0.000 1.060 295 T CA 0.087 62.148 62.100 -0.066 0.000 1.013 295 T CB 0.034 68.977 68.868 0.125 0.000 0.982 295 T HN 0.244 nan 8.240 nan 0.000 0.508 296 S N 3.782 119.419 115.700 -0.105 0.000 2.563 296 S HA 0.173 4.644 4.470 0.002 0.000 0.284 296 S C -1.491 173.079 174.600 -0.051 0.000 1.331 296 S CA -0.877 57.274 58.200 -0.082 0.000 1.047 296 S CB 1.032 64.161 63.200 -0.119 0.000 0.859 296 S HN 0.234 nan 8.310 nan 0.000 0.514 297 P HA -0.119 nan 4.420 nan 0.000 0.219 297 P C 0.928 178.205 177.300 -0.039 0.000 1.146 297 P CA 1.052 64.141 63.100 -0.020 0.000 0.808 297 P CB 0.133 31.828 31.700 -0.008 0.000 0.779 298 Q N -0.736 119.030 119.800 -0.055 0.000 2.049 298 Q HA -0.019 4.323 4.340 0.002 0.000 0.198 298 Q C 1.210 177.162 176.000 -0.079 0.000 0.971 298 Q CA 0.790 56.554 55.803 -0.065 0.000 0.833 298 Q CB -0.891 27.808 28.738 -0.065 0.000 0.896 298 Q HN 0.049 nan 8.270 nan 0.000 0.434 299 S N 0.711 116.366 115.700 -0.076 0.000 2.498 299 S HA 0.017 4.489 4.470 0.002 0.000 0.281 299 S C 0.542 175.093 174.600 -0.082 0.000 1.265 299 S CA -0.139 58.017 58.200 -0.073 0.000 1.071 299 S CB 0.272 63.428 63.200 -0.074 0.000 0.894 299 S HN 0.124 nan 8.310 nan 0.000 0.491 300 K N 3.537 123.864 120.400 -0.120 0.000 2.387 300 K HA 0.089 4.410 4.320 0.002 0.000 0.198 300 K C 0.605 177.187 176.600 -0.030 0.000 1.022 300 K CA 0.105 56.266 56.287 -0.210 0.000 1.128 300 K CB 0.224 32.306 32.500 -0.697 0.000 0.853 300 K HN 0.689 nan 8.250 nan 0.000 0.523 301 R N -1.225 119.296 120.500 0.035 0.000 2.854 301 R HA 0.629 4.970 4.340 0.002 0.000 0.271 301 R C 0.343 176.685 176.300 0.069 0.000 0.996 301 R CA -0.122 56.049 56.100 0.119 0.000 0.961 301 R CB 1.445 31.819 30.300 0.124 0.000 1.182 301 R HN 0.003 nan 8.270 nan 0.000 0.479 302 G N 0.710 109.583 108.800 0.121 0.000 2.754 302 G HA2 -0.219 3.742 3.960 0.002 0.000 0.241 302 G HA3 -0.219 3.742 3.960 0.002 0.000 0.241 302 G C -1.245 173.776 174.900 0.201 0.000 1.281 302 G CA 0.004 45.140 45.100 0.059 0.000 0.971 302 G HN 0.869 nan 8.290 nan 0.000 0.569 303 Y N -0.403 119.970 120.300 0.122 0.000 2.615 303 Y HA 0.791 5.342 4.550 0.002 0.000 0.341 303 Y C 0.587 176.526 175.900 0.065 0.000 1.089 303 Y CA -0.555 57.611 58.100 0.110 0.000 1.049 303 Y CB 0.666 39.220 38.460 0.156 0.000 1.296 303 Y HN 0.966 nan 8.280 nan 0.000 0.470 304 T N -1.888 112.827 114.554 0.267 0.000 2.824 304 T HA 0.569 4.920 4.350 0.002 0.000 0.277 304 T C 1.230 176.130 174.700 0.333 0.000 0.975 304 T CA -0.226 61.970 62.100 0.160 0.000 0.966 304 T CB 1.334 70.181 68.868 -0.034 0.000 1.054 304 T HN 1.001 nan 8.240 nan 0.000 0.533 305 A N 0.054 123.026 122.820 0.254 0.000 1.933 305 A HA 0.054 4.375 4.320 0.002 0.000 0.218 305 A C 1.870 179.594 177.584 0.232 0.000 1.175 305 A CA 1.220 53.411 52.037 0.258 0.000 0.628 305 A CB -1.280 17.828 19.000 0.179 0.000 0.814 305 A HN 0.819 nan 8.150 nan 0.000 0.444 306 F N 1.072 121.084 119.950 0.104 0.000 2.024 306 F HA -0.300 4.228 4.527 0.002 0.000 0.296 306 F C 2.328 178.207 175.800 0.131 0.000 1.137 306 F CA 2.609 60.661 58.000 0.087 0.000 1.200 306 F CB -0.720 38.330 39.000 0.085 0.000 0.954 306 F HN 0.050 nan 8.300 nan 0.000 0.497 307 V N 0.329 120.487 119.914 0.407 0.000 2.282 307 V HA -0.396 3.725 4.120 0.002 0.000 0.249 307 V C 2.500 178.677 176.094 0.139 0.000 1.057 307 V CA 2.463 64.964 62.300 0.334 0.000 1.032 307 V CB -1.272 30.804 31.823 0.421 0.000 0.645 307 V HN 0.598 nan 8.190 nan 0.000 0.447 308 H N -0.699 118.418 119.070 0.079 0.000 2.319 308 H HA -0.240 4.317 4.556 0.002 0.000 0.299 308 H C 2.369 177.632 175.328 -0.109 0.000 1.092 308 H CA 2.152 58.205 56.048 0.009 0.000 1.302 308 H CB 0.118 30.028 29.762 0.246 0.000 1.373 308 H HN 0.520 nan 8.280 nan 0.000 0.497 309 C N 0.667 119.848 119.300 -0.198 0.000 2.453 309 C HA -0.071 4.390 4.460 0.002 0.000 0.277 309 C C 2.675 177.481 174.990 -0.307 0.000 1.262 309 C CA 1.027 59.832 59.018 -0.356 0.000 1.718 309 C CB -0.836 26.720 27.740 -0.306 0.000 2.031 309 C HN 0.584 nan 8.230 nan 0.000 0.480 310 K N 0.603 120.820 120.400 -0.304 0.000 2.160 310 K HA -0.142 4.180 4.320 0.002 0.000 0.206 310 K C 2.013 178.624 176.600 0.017 0.000 1.047 310 K CA 1.547 57.718 56.287 -0.194 0.000 0.930 310 K CB -0.191 32.121 32.500 -0.313 0.000 0.720 310 K HN 0.474 nan 8.250 nan 0.000 0.450 311 M N -0.376 119.234 119.600 0.017 0.000 2.254 311 M HA -0.050 4.431 4.480 0.002 0.000 0.265 311 M C 2.274 178.507 176.300 -0.112 0.000 1.066 311 M CA 1.176 56.442 55.300 -0.056 0.000 1.123 311 M CB -0.137 32.405 32.600 -0.098 0.000 1.388 311 M HN 0.277 nan 8.290 nan 0.000 0.425 312 A N 0.652 123.392 122.820 -0.134 0.000 1.933 312 A HA -0.204 4.117 4.320 0.002 0.000 0.218 312 A C 2.161 179.660 177.584 -0.142 0.000 1.175 312 A CA 1.847 53.792 52.037 -0.152 0.000 0.628 312 A CB -0.710 18.044 19.000 -0.409 0.000 0.814 312 A HN 0.455 nan 8.150 nan 0.000 0.444 313 R N -0.911 119.473 120.500 -0.193 0.000 2.073 313 R HA -0.114 4.227 4.340 0.002 0.000 0.234 313 R C 1.895 178.113 176.300 -0.137 0.000 1.134 313 R CA 1.527 57.483 56.100 -0.241 0.000 0.952 313 R CB -0.326 29.681 30.300 -0.487 0.000 0.850 313 R HN 0.375 nan 8.270 nan 0.000 0.433 314 L N 1.393 122.553 121.223 -0.104 0.000 2.046 314 L HA -0.181 4.160 4.340 0.002 0.000 0.208 314 L C 2.390 179.196 176.870 -0.107 0.000 1.077 314 L CA 1.753 56.463 54.840 -0.217 0.000 0.747 314 L CB -1.302 40.389 42.059 -0.614 0.000 0.896 314 L HN 0.365 nan 8.230 nan 0.000 0.432 315 Q N -0.588 119.168 119.800 -0.073 0.000 2.061 315 Q HA -0.067 4.274 4.340 0.002 0.000 0.204 315 Q C 1.168 177.208 176.000 0.067 0.000 0.984 315 Q CA 1.305 57.150 55.803 0.069 0.000 0.846 315 Q CB -0.148 28.647 28.738 0.096 0.000 0.902 315 Q HN 0.632 nan 8.270 nan 0.000 0.421 316 G N 0.030 108.837 108.800 0.011 0.000 2.188 316 G HA2 0.011 3.972 3.960 0.002 0.000 0.112 316 G HA3 0.011 3.972 3.960 0.002 0.000 0.112 316 G C -0.313 174.559 174.900 -0.046 0.000 1.048 316 G CA -0.285 44.805 45.100 -0.016 0.000 0.720 316 G HN 0.485 nan 8.290 nan 0.000 0.487 317 A N 0.437 123.230 122.820 -0.046 0.000 2.354 317 A HA 0.737 5.058 4.320 0.002 0.000 0.281 317 A C 1.475 178.931 177.584 -0.212 0.000 1.174 317 A CA 0.844 52.842 52.037 -0.065 0.000 0.828 317 A CB 0.536 19.586 19.000 0.083 0.000 1.099 317 A HN 0.961 nan 8.150 nan 0.000 0.516 318 S N 1.824 117.295 115.700 -0.381 0.000 2.406 318 S HA 0.239 4.710 4.470 0.002 0.000 0.228 318 S C 0.984 175.238 174.600 -0.577 0.000 1.020 318 S CA 0.886 58.733 58.200 -0.587 0.000 0.965 318 S CB 0.040 62.648 63.200 -0.986 0.000 0.798 318 S HN 1.318 nan 8.310 nan 0.000 0.488 319 G N 0.257 108.745 108.800 -0.519 0.000 2.720 319 G HA2 0.623 4.584 3.960 0.002 0.000 0.295 319 G HA3 0.623 4.584 3.960 0.002 0.000 0.295 319 G C -1.902 172.990 174.900 -0.013 0.000 1.437 319 G CA -0.323 44.679 45.100 -0.164 0.000 0.886 319 G HN 0.071 nan 8.290 nan 0.000 0.509 320 I N 0.886 121.457 120.570 0.002 0.000 2.692 320 I HA 0.339 4.510 4.170 0.002 0.000 0.293 320 I C 0.013 176.173 176.117 0.072 0.000 1.200 320 I CA -0.678 60.643 61.300 0.035 0.000 1.036 320 I CB 1.915 39.761 38.000 -0.258 0.000 1.258 320 I HN 0.655 nan 8.210 nan 0.000 0.421 321 H N 4.614 123.698 119.070 0.024 0.000 2.913 321 H HA 0.254 4.811 4.556 0.002 0.000 0.365 321 H C -0.164 175.116 175.328 -0.080 0.000 1.155 321 H CA 0.629 56.679 56.048 0.003 0.000 1.417 321 H CB 1.040 30.831 29.762 0.048 0.000 1.386 321 H HN 0.593 nan 8.280 nan 0.000 0.614 322 T N -0.752 113.812 114.554 0.017 0.000 2.611 322 T HA 0.301 4.652 4.350 0.002 0.000 0.269 322 T C 0.007 174.686 174.700 -0.035 0.000 1.032 322 T CA -0.210 61.868 62.100 -0.036 0.000 1.178 322 T CB 0.065 68.903 68.868 -0.050 0.000 1.651 322 T HN 0.885 nan 8.240 nan 0.000 0.456 323 G N 2.040 110.800 108.800 -0.066 0.000 2.844 323 G HA2 -0.072 3.889 3.960 0.002 0.000 0.339 323 G HA3 -0.072 3.889 3.960 0.002 0.000 0.339 323 G C -0.272 174.592 174.900 -0.061 0.000 0.156 323 G CA 0.353 45.391 45.100 -0.105 0.000 1.236 323 G HN 0.667 nan 8.290 nan 0.000 0.456 324 T N 4.561 119.089 114.554 -0.043 0.000 3.042 324 T HA 0.521 4.872 4.350 0.002 0.000 0.356 324 T C 0.260 174.954 174.700 -0.010 0.000 1.233 324 T CA -0.166 61.935 62.100 0.001 0.000 1.038 324 T CB 0.574 69.466 68.868 0.040 0.000 1.089 324 T HN 0.612 nan 8.240 nan 0.000 0.531 325 M N 1.823 121.414 119.600 -0.015 0.000 2.530 325 M HA 0.660 5.141 4.480 0.002 0.000 0.307 325 M C 0.202 176.517 176.300 0.024 0.000 1.161 325 M CA -0.070 55.224 55.300 -0.009 0.000 0.903 325 M CB 1.811 34.371 32.600 -0.066 0.000 1.711 325 M HN 0.673 nan 8.290 nan 0.000 0.451 326 G N 2.262 111.097 108.800 0.059 0.000 4.254 326 G HA2 0.193 4.154 3.960 0.002 0.000 0.221 326 G HA3 0.193 4.154 3.960 0.002 0.000 0.221 326 G C -0.933 174.081 174.900 0.190 0.000 0.838 326 G CA -0.078 45.073 45.100 0.084 0.000 1.093 326 G HN 0.782 nan 8.290 nan 0.000 0.761 327 F N -1.440 118.496 119.950 -0.023 0.000 2.339 327 F HA 0.414 4.942 4.527 0.002 0.000 0.319 327 F C 0.678 176.459 175.800 -0.032 0.000 0.994 327 F CA 0.736 58.722 58.000 -0.023 0.000 0.892 327 F CB -0.006 38.986 39.000 -0.014 0.000 3.889 327 F HN 1.220 nan 8.300 nan 0.000 0.211 328 G N 1.822 110.895 108.800 0.455 0.000 2.902 328 G HA2 0.137 4.098 3.960 0.002 0.000 0.215 328 G HA3 0.137 4.098 3.960 0.002 0.000 0.215 328 G C -0.715 174.255 174.900 0.117 0.000 0.976 328 G CA -0.046 45.157 45.100 0.172 0.000 0.794 328 G HN 0.547 nan 8.290 nan 0.000 0.557 329 K N -0.805 119.681 120.400 0.142 0.000 2.543 329 K HA 0.724 5.045 4.320 0.002 0.000 0.255 329 K C -0.365 176.275 176.600 0.067 0.000 0.934 329 K CA -0.608 55.719 56.287 0.066 0.000 0.810 329 K CB 2.084 34.584 32.500 -0.001 0.000 1.315 329 K HN 0.253 nan 8.250 nan 0.000 0.433 330 M N 0.870 120.505 119.600 0.058 0.000 5.882 330 M HA 0.007 4.488 4.480 0.002 0.000 0.696 330 M C -1.808 174.520 176.300 0.046 0.000 2.461 330 M CA 0.327 55.652 55.300 0.041 0.000 0.219 330 M CB 0.588 33.203 32.600 0.025 0.000 1.532 330 M HN 0.617 nan 8.290 nan 0.000 0.741 331 E N -0.004 120.221 120.200 0.041 0.000 2.363 331 E HA 0.510 4.861 4.350 0.002 0.000 0.281 331 E C -0.664 175.947 176.600 0.018 0.000 0.953 331 E CA -0.179 56.239 56.400 0.029 0.000 0.778 331 E CB 2.241 31.961 29.700 0.033 0.000 1.220 331 E HN 0.364 nan 8.360 nan 0.000 0.431 332 G N 2.866 111.671 108.800 0.010 0.000 2.340 332 G HA2 0.153 4.114 3.960 0.002 0.000 0.245 332 G HA3 0.153 4.114 3.960 0.002 0.000 0.245 332 G C 0.276 175.178 174.900 0.003 0.000 1.294 332 G CA 0.181 45.283 45.100 0.003 0.000 0.896 332 G HN 0.539 nan 8.290 nan 0.000 0.522 333 E N 0.846 121.045 120.200 -0.001 0.000 2.664 333 E HA 0.784 5.136 4.350 0.002 0.000 0.245 333 E C -0.433 176.163 176.600 -0.008 0.000 1.016 333 E CA -0.811 55.588 56.400 -0.003 0.000 0.963 333 E CB 1.541 31.239 29.700 -0.003 0.000 1.360 333 E HN 0.365 nan 8.360 nan 0.000 0.472 334 S N -1.362 114.333 115.700 -0.008 0.000 2.727 334 S HA 0.183 4.654 4.470 0.002 0.000 0.278 334 S C -0.348 174.243 174.600 -0.014 0.000 1.186 334 S CA -0.183 58.008 58.200 -0.014 0.000 0.836 334 S CB 1.227 64.419 63.200 -0.014 0.000 1.186 334 S HN 0.576 nan 8.310 nan 0.000 0.499 335 S N 0.893 116.576 115.700 -0.028 0.000 2.855 335 S HA -0.218 4.253 4.470 0.002 0.000 0.444 335 S C -0.086 174.492 174.600 -0.037 0.000 0.933 335 S CA 1.528 59.699 58.200 -0.048 0.000 1.142 335 S CB -0.758 62.401 63.200 -0.069 0.000 0.789 335 S HN 0.547 nan 8.310 nan 0.000 0.487 336 D N -0.599 119.803 120.400 0.003 0.000 2.643 336 D HA 0.202 4.843 4.640 0.002 0.000 0.244 336 D C 1.329 177.651 176.300 0.037 0.000 1.257 336 D CA -0.304 53.732 54.000 0.059 0.000 0.831 336 D CB 0.311 41.155 40.800 0.073 0.000 1.043 336 D HN 0.102 nan 8.370 nan 0.000 0.488 337 R N 0.409 120.903 120.500 -0.011 0.000 2.090 337 R HA 0.190 4.531 4.340 0.002 0.000 0.219 337 R C 1.561 177.796 176.300 -0.108 0.000 1.100 337 R CA 0.470 56.531 56.100 -0.066 0.000 0.991 337 R CB 0.044 30.288 30.300 -0.094 0.000 0.893 337 R HN 0.143 nan 8.270 nan 0.000 0.443 338 A N 1.105 123.893 122.820 -0.054 0.000 2.248 338 A HA -0.029 4.292 4.320 0.002 0.000 0.210 338 A C 1.918 179.619 177.584 0.193 0.000 1.174 338 A CA 0.528 52.574 52.037 0.015 0.000 0.750 338 A CB -0.614 18.411 19.000 0.043 0.000 0.780 338 A HN 0.219 nan 8.150 nan 0.000 0.478 339 I N -0.680 119.979 120.570 0.149 0.000 2.315 339 I HA -0.274 3.897 4.170 0.002 0.000 0.248 339 I C 2.919 179.025 176.117 -0.018 0.000 1.117 339 I CA 1.070 62.406 61.300 0.060 0.000 1.404 339 I CB -0.569 37.450 38.000 0.030 0.000 1.071 339 I HN 0.414 nan 8.210 nan 0.000 0.419 340 A N 1.084 123.911 122.820 0.011 0.000 1.835 340 A HA -0.219 4.102 4.320 0.002 0.000 0.215 340 A C 2.083 179.772 177.584 0.176 0.000 1.199 340 A CA 1.616 53.690 52.037 0.061 0.000 0.615 340 A CB -1.012 18.026 19.000 0.065 0.000 0.838 340 A HN 0.387 nan 8.150 nan 0.000 0.444 341 Y N -1.518 118.799 120.300 0.028 0.000 2.439 341 Y HA 0.017 4.569 4.550 0.002 0.000 0.292 341 Y C 2.188 178.098 175.900 0.016 0.000 1.130 341 Y CA 0.781 58.896 58.100 0.024 0.000 1.254 341 Y CB -0.954 37.537 38.460 0.051 0.000 1.000 341 Y HN 0.382 nan 8.280 nan 0.000 0.554 342 M N -0.154 119.545 119.600 0.165 0.000 2.200 342 M HA -0.027 4.454 4.480 0.002 0.000 0.265 342 M C 1.695 177.888 176.300 -0.177 0.000 1.066 342 M CA 1.591 56.960 55.300 0.115 0.000 1.127 342 M CB -0.684 31.986 32.600 0.118 0.000 1.379 342 M HN 0.189 nan 8.290 nan 0.000 0.420 343 L N -0.902 120.198 121.223 -0.204 0.000 2.156 343 L HA -0.118 4.223 4.340 0.002 0.000 0.208 343 L C 2.062 178.716 176.870 -0.360 0.000 1.095 343 L CA 1.767 56.408 54.840 -0.331 0.000 0.770 343 L CB -0.941 40.979 42.059 -0.231 0.000 0.914 343 L HN 0.530 nan 8.230 nan 0.000 0.439 344 T N -5.826 108.595 114.554 -0.222 0.000 2.999 344 T HA 0.100 4.451 4.350 0.002 0.000 0.247 344 T C 1.096 175.695 174.700 -0.169 0.000 1.012 344 T CA -0.439 61.548 62.100 -0.189 0.000 1.048 344 T CB 0.248 69.062 68.868 -0.090 0.000 1.020 344 T HN -0.068 nan 8.240 nan 0.000 0.478 345 Q N 1.674 121.411 119.800 -0.104 0.000 2.443 345 Q HA 0.282 4.623 4.340 0.002 0.000 0.232 345 Q C 0.190 176.152 176.000 -0.063 0.000 1.026 345 Q CA 0.285 56.054 55.803 -0.056 0.000 0.924 345 Q CB 1.000 29.750 28.738 0.018 0.000 1.256 345 Q HN 0.463 nan 8.270 nan 0.000 0.519 346 D N -0.519 119.898 120.400 0.028 0.000 2.349 346 D HA 0.035 4.676 4.640 0.002 0.000 0.214 346 D C -0.647 175.815 176.300 0.270 0.000 1.063 346 D CA 0.252 54.323 54.000 0.117 0.000 0.847 346 D CB 0.648 41.492 40.800 0.075 0.000 0.933 346 D HN 0.397 nan 8.370 nan 0.000 0.513 347 E N -0.196 120.147 120.200 0.237 0.000 2.367 347 E HA 0.581 4.932 4.350 0.002 0.000 0.292 347 E C -1.771 174.958 176.600 0.214 0.000 0.900 347 E CA -0.589 55.944 56.400 0.221 0.000 0.807 347 E CB 1.461 31.242 29.700 0.135 0.000 1.337 347 E HN 0.109 nan 8.360 nan 0.000 0.394 348 A N 2.944 125.915 122.820 0.253 0.000 2.569 348 A HA 0.627 4.948 4.320 0.002 0.000 0.290 348 A C -1.435 176.272 177.584 0.204 0.000 1.136 348 A CA -0.743 51.439 52.037 0.241 0.000 0.710 348 A CB 1.924 21.107 19.000 0.304 0.000 1.303 348 A HN 0.381 nan 8.150 nan 0.000 0.413 349 Q N 0.838 120.741 119.800 0.172 0.000 2.377 349 Q HA 0.512 4.853 4.340 0.002 0.000 0.249 349 Q C 0.373 176.426 176.000 0.088 0.000 1.005 349 Q CA 0.455 56.325 55.803 0.112 0.000 0.912 349 Q CB 0.524 29.301 28.738 0.065 0.000 1.223 349 Q HN 1.028 nan 8.270 nan 0.000 0.459 350 G N 3.717 112.582 108.800 0.108 0.000 2.621 350 G HA2 0.248 4.210 3.960 0.002 0.000 0.271 350 G HA3 0.248 4.210 3.960 0.002 0.000 0.271 350 G C -1.674 173.061 174.900 -0.275 0.000 1.236 350 G CA -1.171 43.919 45.100 -0.018 0.000 0.958 350 G HN 0.573 nan 8.290 nan 0.000 0.512 351 P HA 0.018 nan 4.420 nan 0.000 0.225 351 P C 0.358 176.955 177.300 -1.171 0.000 1.148 351 P CA 1.202 63.829 63.100 -0.787 0.000 0.779 351 P CB 0.055 31.229 31.700 -0.876 0.000 0.780 352 F N -4.858 114.929 119.950 -0.272 0.000 2.767 352 F HA 0.265 4.793 4.527 0.001 0.000 0.329 352 F C 0.337 175.793 175.800 -0.574 0.000 0.912 352 F CA -0.236 57.470 58.000 -0.491 0.000 1.115 352 F CB 0.203 38.700 39.000 -0.837 0.000 0.936 352 F HN -0.297 nan 8.300 nan 0.000 0.624 353 Y N 0.035 120.460 120.300 0.208 0.000 2.477 353 Y HA 0.571 5.122 4.550 0.002 0.000 0.347 353 Y C 0.049 176.029 175.900 0.133 0.000 0.981 353 Y CA -1.705 56.504 58.100 0.181 0.000 1.033 353 Y CB 1.184 39.813 38.460 0.282 0.000 1.245 353 Y HN -0.275 nan 8.280 nan 0.000 0.455 354 R N 2.065 122.736 120.500 0.286 0.000 2.265 354 R HA 0.330 4.671 4.340 0.002 0.000 0.314 354 R C -0.651 175.783 176.300 0.224 0.000 1.053 354 R CA -0.516 55.703 56.100 0.199 0.000 0.931 354 R CB 0.777 31.162 30.300 0.142 0.000 1.024 354 R HN 0.766 nan 8.270 nan 0.000 0.457 355 Q N 1.504 121.360 119.800 0.094 0.000 2.205 355 Q HA 0.406 4.747 4.340 0.002 0.000 0.249 355 Q C -1.362 174.539 176.000 -0.165 0.000 0.948 355 Q CA -0.297 55.393 55.803 -0.188 0.000 0.895 355 Q CB 1.958 30.370 28.738 -0.543 0.000 1.249 355 Q HN 0.588 nan 8.270 nan 0.000 0.458 356 S N 2.148 117.661 115.700 -0.312 0.000 2.677 356 S HA 0.294 4.765 4.470 0.002 0.000 0.283 356 S C -1.126 173.324 174.600 -0.251 0.000 1.159 356 S CA -0.604 57.524 58.200 -0.120 0.000 1.001 356 S CB 0.294 63.480 63.200 -0.024 0.000 1.032 356 S HN 0.752 nan 8.310 nan 0.000 0.487 357 W N 1.340 122.603 121.300 -0.062 0.000 3.239 357 W HA 0.380 5.040 4.660 0.001 0.000 0.348 357 W C 1.496 177.981 176.519 -0.057 0.000 1.183 357 W CA -0.455 56.840 57.345 -0.084 0.000 1.819 357 W CB -0.287 29.116 29.460 -0.094 0.000 1.091 357 W HN 0.996 nan 8.180 nan 0.000 0.629 358 G N 1.327 110.211 108.800 0.141 0.000 2.450 358 G HA2 -0.033 3.928 3.960 0.002 0.000 0.302 358 G HA3 -0.033 3.928 3.960 0.002 0.000 0.302 358 G C 1.100 176.048 174.900 0.079 0.000 0.957 358 G CA 0.707 45.858 45.100 0.085 0.000 1.005 358 G HN 1.176 nan 8.290 nan 0.000 0.514 359 G N -1.564 107.285 108.800 0.081 0.000 2.142 359 G HA2 -0.151 3.810 3.960 0.002 0.000 0.225 359 G HA3 -0.151 3.810 3.960 0.002 0.000 0.225 359 G C 0.228 175.149 174.900 0.036 0.000 1.015 359 G CA 0.701 45.828 45.100 0.045 0.000 0.716 359 G HN 1.369 nan 8.290 nan 0.000 0.508 360 M N 1.121 120.754 119.600 0.055 0.000 2.149 360 M HA 0.408 4.889 4.480 0.002 0.000 0.342 360 M C 0.620 176.873 176.300 -0.078 0.000 1.068 360 M CA -0.682 54.635 55.300 0.028 0.000 0.991 360 M CB 0.508 33.174 32.600 0.110 0.000 1.596 360 M HN 0.119 nan 8.290 nan 0.000 0.439 361 K N 2.686 123.032 120.400 -0.090 0.000 2.586 361 K HA 0.045 4.366 4.320 0.002 0.000 0.280 361 K C 0.135 176.596 176.600 -0.232 0.000 0.972 361 K CA 0.032 56.238 56.287 -0.135 0.000 1.040 361 K CB 0.260 32.697 32.500 -0.105 0.000 0.870 361 K HN 0.777 nan 8.250 nan 0.000 0.497 362 A N 2.138 124.821 122.820 -0.229 0.000 2.346 362 A HA 0.152 4.473 4.320 0.002 0.000 0.252 362 A C -0.189 177.244 177.584 -0.252 0.000 1.089 362 A CA -0.491 51.376 52.037 -0.283 0.000 0.797 362 A CB 0.593 19.462 19.000 -0.219 0.000 1.047 362 A HN 0.850 nan 8.150 nan 0.000 0.494 363 C N 0.645 119.782 119.300 -0.271 0.000 2.498 363 C HA 0.764 5.225 4.460 0.002 0.000 0.316 363 C C 0.146 175.012 174.990 -0.207 0.000 1.209 363 C CA -0.195 58.675 59.018 -0.247 0.000 1.518 363 C CB 0.473 28.040 27.740 -0.288 0.000 2.147 363 C HN 0.902 nan 8.230 nan 0.000 0.483 364 T N 7.014 121.473 114.554 -0.159 0.000 2.867 364 T HA 0.471 4.822 4.350 0.002 0.000 0.282 364 T C -2.743 171.890 174.700 -0.112 0.000 1.000 364 T CA -0.778 61.243 62.100 -0.131 0.000 1.042 364 T CB 1.357 70.152 68.868 -0.121 0.000 0.973 364 T HN 0.603 nan 8.240 nan 0.000 0.465 365 P HA 0.169 nan 4.420 nan 0.000 0.266 365 P C -0.495 176.744 177.300 -0.102 0.000 1.215 365 P CA -0.027 63.028 63.100 -0.076 0.000 0.763 365 P CB 0.085 31.773 31.700 -0.020 0.000 0.806 366 I N 5.335 125.827 120.570 -0.130 0.000 2.281 366 I HA 0.191 4.362 4.170 0.002 0.000 0.293 366 I C 0.499 176.473 176.117 -0.238 0.000 1.085 366 I CA -0.481 60.675 61.300 -0.240 0.000 1.257 366 I CB 0.291 38.096 38.000 -0.324 0.000 1.430 366 I HN 0.135 nan 8.210 nan 0.000 0.489 367 I N 4.590 125.059 120.570 -0.168 0.000 2.532 367 I HA 0.288 4.459 4.170 0.002 0.000 0.292 367 I C 0.548 176.583 176.117 -0.137 0.000 1.014 367 I CA 0.136 61.361 61.300 -0.125 0.000 1.340 367 I CB 1.577 39.553 38.000 -0.041 0.000 1.422 367 I HN 0.444 nan 8.210 nan 0.000 0.528 368 S N 2.056 117.689 115.700 -0.111 0.000 2.599 368 S HA 0.918 5.389 4.470 0.002 0.000 0.287 368 S C -0.272 174.284 174.600 -0.072 0.000 1.105 368 S CA 0.170 58.334 58.200 -0.061 0.000 0.899 368 S CB 1.959 65.166 63.200 0.013 0.000 1.100 368 S HN 1.187 nan 8.310 nan 0.000 0.482 369 G N 0.659 109.439 108.800 -0.034 0.000 2.371 369 G HA2 0.244 4.205 3.960 0.002 0.000 0.663 369 G HA3 0.244 4.205 3.960 0.002 0.000 0.663 369 G C 0.035 174.919 174.900 -0.027 0.000 1.311 369 G CA -0.255 44.822 45.100 -0.039 0.000 0.985 369 G HN 1.259 nan 8.290 nan 0.000 0.566 370 G N -0.252 108.530 108.800 -0.031 0.000 3.882 370 G HA2 0.504 4.465 3.960 0.002 0.000 0.283 370 G HA3 0.504 4.465 3.960 0.002 0.000 0.283 370 G C 0.519 175.342 174.900 -0.128 0.000 1.283 370 G CA 0.566 45.652 45.100 -0.022 0.000 1.402 370 G HN 0.985 nan 8.290 nan 0.000 0.618 371 M N 1.932 121.444 119.600 -0.147 0.000 2.120 371 M HA 0.297 4.778 4.480 0.002 0.000 0.354 371 M C -0.292 175.878 176.300 -0.217 0.000 1.287 371 M CA -0.908 54.263 55.300 -0.216 0.000 1.103 371 M CB 0.698 33.164 32.600 -0.223 0.000 1.623 371 M HN 0.276 nan 8.290 nan 0.000 0.471 372 N N 4.795 123.282 118.700 -0.354 0.000 2.482 372 N HA 0.338 5.079 4.740 0.002 0.000 0.279 372 N C 0.399 175.778 175.510 -0.217 0.000 1.182 372 N CA -0.106 52.712 53.050 -0.386 0.000 0.969 372 N CB 1.065 38.934 38.487 -1.029 0.000 1.201 372 N HN 0.760 nan 8.380 nan 0.000 0.523 373 A N 0.877 123.648 122.820 -0.081 0.000 2.285 373 A HA -0.078 4.243 4.320 0.002 0.000 0.214 373 A C 1.788 179.326 177.584 -0.076 0.000 1.188 373 A CA 0.907 52.932 52.037 -0.019 0.000 0.707 373 A CB -0.849 18.191 19.000 0.067 0.000 0.771 373 A HN 0.692 nan 8.150 nan 0.000 0.488 374 L N -2.328 118.791 121.223 -0.173 0.000 2.416 374 L HA 0.039 4.380 4.340 0.002 0.000 0.216 374 L C 2.635 179.413 176.870 -0.152 0.000 1.098 374 L CA 0.415 55.171 54.840 -0.141 0.000 0.840 374 L CB -0.178 41.705 42.059 -0.294 0.000 0.981 374 L HN 0.321 nan 8.230 nan 0.000 0.462 375 R N -0.593 119.781 120.500 -0.210 0.000 2.080 375 R HA -0.004 4.337 4.340 0.002 0.000 0.222 375 R C 2.219 178.415 176.300 -0.173 0.000 1.107 375 R CA 0.819 56.790 56.100 -0.216 0.000 0.980 375 R CB -0.217 29.935 30.300 -0.246 0.000 0.879 375 R HN 0.169 nan 8.270 nan 0.000 0.439 376 M N 1.143 120.635 119.600 -0.180 0.000 2.110 376 M HA -0.167 4.314 4.480 0.002 0.000 0.257 376 M C -0.906 175.205 176.300 -0.314 0.000 1.071 376 M CA 2.286 57.403 55.300 -0.305 0.000 1.096 376 M CB -0.887 31.551 32.600 -0.270 0.000 1.300 376 M HN -0.084 nan 8.290 nan 0.000 0.411 377 P HA -0.213 nan 4.420 nan 0.000 0.222 377 P C 1.125 178.444 177.300 0.030 0.000 1.159 377 P CA 2.459 65.663 63.100 0.174 0.000 0.920 377 P CB -0.572 31.284 31.700 0.260 0.000 0.793 378 G N -1.945 106.841 108.800 -0.024 0.000 2.443 378 G HA2 -0.256 3.705 3.960 0.002 0.000 0.219 378 G HA3 -0.256 3.705 3.960 0.002 0.000 0.219 378 G C 1.278 176.151 174.900 -0.044 0.000 1.131 378 G CA 0.328 45.413 45.100 -0.026 0.000 0.775 378 G HN 0.257 nan 8.290 nan 0.000 0.547 379 F N 0.940 120.706 119.950 -0.307 0.000 2.293 379 F HA 0.256 4.784 4.527 0.002 0.000 0.297 379 F C 1.725 177.324 175.800 -0.335 0.000 1.089 379 F CA -0.181 57.616 58.000 -0.338 0.000 1.377 379 F CB -0.210 38.538 39.000 -0.420 0.000 1.051 379 F HN 0.078 nan 8.300 nan 0.000 0.511 380 F N 0.682 120.170 119.950 -0.770 0.000 2.502 380 F HA 0.036 4.564 4.527 0.002 0.000 0.298 380 F C 2.269 177.663 175.800 -0.678 0.000 1.111 380 F CA 0.803 58.135 58.000 -1.114 0.000 1.445 380 F CB -0.832 37.069 39.000 -1.831 0.000 1.081 380 F HN 0.029 nan 8.300 nan 0.000 0.558 381 E N 0.306 120.438 120.200 -0.113 0.000 2.057 381 E HA -0.083 4.268 4.350 0.002 0.000 0.190 381 E C 1.936 178.601 176.600 0.108 0.000 0.969 381 E CA 0.894 57.385 56.400 0.152 0.000 0.812 381 E CB -0.482 29.334 29.700 0.192 0.000 0.777 381 E HN 0.349 nan 8.360 nan 0.000 0.455 382 N N -0.569 118.167 118.700 0.061 0.000 2.084 382 N HA -0.167 4.574 4.740 0.002 0.000 0.190 382 N C 1.819 177.391 175.510 0.104 0.000 1.030 382 N CA 1.108 54.208 53.050 0.082 0.000 0.849 382 N CB -0.047 38.488 38.487 0.080 0.000 1.012 382 N HN 0.080 nan 8.380 nan 0.000 0.423 383 L N -0.487 120.772 121.223 0.060 0.000 2.056 383 L HA 0.099 4.440 4.340 0.002 0.000 0.207 383 L C 1.382 178.357 176.870 0.174 0.000 1.078 383 L CA 2.312 57.216 54.840 0.107 0.000 0.749 383 L CB -0.531 41.493 42.059 -0.059 0.000 0.901 383 L HN 0.367 nan 8.230 nan 0.000 0.433 384 G N -0.882 107.973 108.800 0.091 0.000 2.284 384 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 384 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 384 G C 0.340 175.364 174.900 0.206 0.000 1.009 384 G CA 0.235 45.428 45.100 0.155 0.000 0.625 384 G HN 0.803 nan 8.290 nan 0.000 0.501 385 N N -0.440 118.322 118.700 0.104 0.000 3.201 385 N HA 0.699 5.440 4.740 0.002 0.000 0.344 385 N C 0.219 175.656 175.510 -0.122 0.000 1.465 385 N CA -0.199 52.955 53.050 0.174 0.000 0.731 385 N CB 1.574 40.138 38.487 0.127 0.000 1.677 385 N HN 0.910 nan 8.380 nan 0.000 0.631 386 A N -0.261 122.501 122.820 -0.097 0.000 2.585 386 A HA 0.251 4.572 4.320 0.002 0.000 0.281 386 A C -0.651 176.847 177.584 -0.143 0.000 0.945 386 A CA -0.522 51.330 52.037 -0.308 0.000 1.031 386 A CB -0.656 17.742 19.000 -1.002 0.000 1.221 386 A HN 0.535 nan 8.150 nan 0.000 0.496 387 N N 0.790 119.506 118.700 0.026 0.000 3.254 387 N HA 0.338 5.079 4.740 0.002 0.000 0.308 387 N C -0.844 174.698 175.510 0.054 0.000 1.281 387 N CA 0.578 53.752 53.050 0.206 0.000 1.212 387 N CB 0.564 39.203 38.487 0.255 0.000 1.478 387 N HN 0.231 nan 8.380 nan 0.000 0.548 388 V N 0.578 120.478 119.914 -0.024 0.000 3.178 388 V HA 0.436 4.557 4.120 0.002 0.000 0.302 388 V C -0.322 175.677 176.094 -0.158 0.000 1.262 388 V CA -0.854 61.394 62.300 -0.087 0.000 1.030 388 V CB 3.004 34.819 31.823 -0.015 0.000 1.074 388 V HN 0.106 nan 8.190 nan 0.000 0.438 389 I N 3.300 123.724 120.570 -0.243 0.000 2.499 389 I HA 0.480 4.651 4.170 0.002 0.000 0.296 389 I C -0.615 175.365 176.117 -0.228 0.000 0.992 389 I CA -0.406 60.679 61.300 -0.358 0.000 1.297 389 I CB 1.515 39.158 38.000 -0.595 0.000 1.410 389 I HN 0.352 nan 8.210 nan 0.000 0.507 390 L N 4.534 125.658 121.223 -0.166 0.000 2.386 390 L HA 0.495 4.836 4.340 0.002 0.000 0.271 390 L C -0.762 176.112 176.870 0.006 0.000 0.993 390 L CA -0.160 54.646 54.840 -0.056 0.000 0.819 390 L CB 2.228 44.294 42.059 0.012 0.000 1.294 390 L HN 0.474 nan 8.230 nan 0.000 0.414 391 T N 3.758 118.324 114.554 0.021 0.000 2.864 391 T HA 0.769 5.120 4.350 0.002 0.000 0.299 391 T C -0.600 174.144 174.700 0.073 0.000 1.011 391 T CA -0.192 61.952 62.100 0.072 0.000 0.975 391 T CB 1.059 69.936 68.868 0.015 0.000 0.962 391 T HN 0.706 nan 8.240 nan 0.000 0.448 392 A N 2.649 125.552 122.820 0.137 0.000 2.387 392 A HA 1.009 5.330 4.320 0.002 0.000 0.298 392 A C 0.771 178.484 177.584 0.215 0.000 1.165 392 A CA -0.086 52.050 52.037 0.164 0.000 0.814 392 A CB 1.532 20.666 19.000 0.222 0.000 1.357 392 A HN 0.902 nan 8.150 nan 0.000 0.443 393 G N -0.852 108.082 108.800 0.224 0.000 3.128 393 G HA2 0.365 4.326 3.960 0.002 0.000 0.158 393 G HA3 0.365 4.326 3.960 0.002 0.000 0.158 393 G C 1.189 176.286 174.900 0.328 0.000 1.289 393 G CA 1.068 46.277 45.100 0.181 0.000 0.829 393 G HN 1.449 nan 8.290 nan 0.000 0.618 394 G N 0.906 109.832 108.800 0.209 0.000 2.469 394 G HA2 0.115 4.076 3.960 0.002 0.000 0.220 394 G HA3 0.115 4.076 3.960 0.002 0.000 0.220 394 G C 1.670 176.790 174.900 0.366 0.000 1.136 394 G CA 1.907 47.167 45.100 0.267 0.000 0.759 394 G HN 0.878 nan 8.290 nan 0.000 0.562 395 G N 0.474 109.410 108.800 0.227 0.000 2.430 395 G HA2 0.224 4.185 3.960 0.002 0.000 0.216 395 G HA3 0.224 4.185 3.960 0.002 0.000 0.216 395 G C 1.866 176.973 174.900 0.346 0.000 1.146 395 G CA 1.394 46.615 45.100 0.201 0.000 0.793 395 G HN 0.629 nan 8.290 nan 0.000 0.537 396 A N 0.827 123.853 122.820 0.344 0.000 1.844 396 A HA 0.326 4.647 4.320 0.002 0.000 0.212 396 A C 1.976 179.642 177.584 0.136 0.000 1.221 396 A CA 0.958 53.130 52.037 0.226 0.000 0.607 396 A CB -0.539 18.625 19.000 0.274 0.000 0.878 396 A HN 0.213 nan 8.150 nan 0.000 0.451 397 F N 0.956 121.038 119.950 0.220 0.000 2.451 397 F HA 0.071 4.600 4.527 0.002 0.000 0.299 397 F C 2.438 178.332 175.800 0.157 0.000 1.101 397 F CA 0.545 58.645 58.000 0.166 0.000 1.436 397 F CB -0.767 38.310 39.000 0.128 0.000 1.074 397 F HN 0.283 nan 8.300 nan 0.000 0.553 398 G N -1.436 107.601 108.800 0.396 0.000 2.396 398 G HA2 -0.190 3.771 3.960 0.002 0.000 0.214 398 G HA3 -0.190 3.771 3.960 0.002 0.000 0.214 398 G C 0.281 175.116 174.900 -0.108 0.000 1.166 398 G CA 0.018 45.242 45.100 0.207 0.000 0.793 398 G HN 0.419 nan 8.290 nan 0.000 0.533 399 H N -0.054 119.044 119.070 0.047 0.000 3.001 399 H HA 0.142 4.699 4.556 0.002 0.000 0.334 399 H C 1.518 176.822 175.328 -0.039 0.000 1.034 399 H CA -0.353 55.695 56.048 -0.001 0.000 1.420 399 H CB 0.575 30.396 29.762 0.099 0.000 1.405 399 H HN 0.052 nan 8.280 nan 0.000 0.593 400 I N 3.366 124.032 120.570 0.161 0.000 2.850 400 I HA -0.191 3.980 4.170 0.002 0.000 0.266 400 I C 0.177 176.423 176.117 0.216 0.000 1.257 400 I CA 1.234 62.613 61.300 0.132 0.000 1.465 400 I CB 0.034 38.048 38.000 0.024 0.000 1.091 400 I HN 0.717 nan 8.210 nan 0.000 0.467 401 D N 0.538 121.140 120.400 0.335 0.000 2.440 401 D HA 0.238 4.879 4.640 0.002 0.000 0.216 401 D C 1.087 177.361 176.300 -0.043 0.000 1.150 401 D CA 0.773 54.818 54.000 0.074 0.000 0.832 401 D CB 0.434 41.263 40.800 0.048 0.000 0.992 401 D HN 0.433 nan 8.370 nan 0.000 0.502 402 G N 1.983 110.778 108.800 -0.009 0.000 2.566 402 G HA2 -0.326 3.635 3.960 0.002 0.000 0.280 402 G HA3 -0.326 3.635 3.960 0.002 0.000 0.280 402 G C -1.683 173.128 174.900 -0.148 0.000 1.225 402 G CA 0.003 45.076 45.100 -0.044 0.000 0.966 402 G HN 0.119 nan 8.290 nan 0.000 0.560 403 P HA -0.197 nan 4.420 nan 0.000 0.205 403 P C 2.311 179.476 177.300 -0.224 0.000 1.046 403 P CA 3.142 66.089 63.100 -0.255 0.000 0.968 403 P CB -0.592 30.991 31.700 -0.195 0.000 0.753 404 V N -2.375 117.418 119.914 -0.201 0.000 2.370 404 V HA -0.307 3.814 4.120 0.002 0.000 0.252 404 V C 2.192 178.143 176.094 -0.237 0.000 1.068 404 V CA 2.371 64.528 62.300 -0.237 0.000 1.061 404 V CB -2.328 29.401 31.823 -0.157 0.000 0.656 404 V HN 0.166 nan 8.190 nan 0.000 0.455 405 A N 1.224 123.886 122.820 -0.263 0.000 1.929 405 A HA 0.144 4.465 4.320 0.002 0.000 0.216 405 A C 2.414 179.795 177.584 -0.338 0.000 1.176 405 A CA 1.700 53.511 52.037 -0.376 0.000 0.628 405 A CB -1.399 17.213 19.000 -0.647 0.000 0.816 405 A HN 0.681 nan 8.150 nan 0.000 0.444 406 G N -0.270 108.390 108.800 -0.233 0.000 2.418 406 G HA2 -0.016 3.945 3.960 0.002 0.000 0.217 406 G HA3 -0.016 3.945 3.960 0.002 0.000 0.217 406 G C 1.751 176.676 174.900 0.041 0.000 1.158 406 G CA 1.469 46.590 45.100 0.036 0.000 0.771 406 G HN 0.769 nan 8.290 nan 0.000 0.545 407 A N 0.635 123.404 122.820 -0.085 0.000 1.902 407 A HA -0.011 4.310 4.320 0.002 0.000 0.217 407 A C 2.447 179.994 177.584 -0.062 0.000 1.181 407 A CA 1.753 53.700 52.037 -0.150 0.000 0.623 407 A CB -0.376 18.269 19.000 -0.592 0.000 0.818 407 A HN 0.355 nan 8.150 nan 0.000 0.443 408 R N -0.017 120.440 120.500 -0.072 0.000 2.090 408 R HA -0.064 4.277 4.340 0.002 0.000 0.228 408 R C 2.518 178.871 176.300 0.089 0.000 1.110 408 R CA 1.470 57.574 56.100 0.006 0.000 0.973 408 R CB -0.258 30.032 30.300 -0.017 0.000 0.869 408 R HN 0.609 nan 8.270 nan 0.000 0.440 409 S N 1.214 116.983 115.700 0.116 0.000 2.383 409 S HA -0.142 4.329 4.470 0.002 0.000 0.229 409 S C 1.959 176.662 174.600 0.171 0.000 1.030 409 S CA 1.070 59.385 58.200 0.192 0.000 1.002 409 S CB -0.307 63.062 63.200 0.282 0.000 0.829 409 S HN 0.197 nan 8.310 nan 0.000 0.467 410 L N 0.867 122.185 121.223 0.159 0.000 2.027 410 L HA -0.042 4.299 4.340 0.002 0.000 0.206 410 L C 2.880 179.899 176.870 0.248 0.000 1.074 410 L CA 1.423 56.370 54.840 0.179 0.000 0.745 410 L CB -0.362 41.791 42.059 0.155 0.000 0.898 410 L HN 0.241 nan 8.230 nan 0.000 0.433 411 R N -0.059 120.586 120.500 0.241 0.000 2.075 411 R HA -0.174 4.167 4.340 0.002 0.000 0.232 411 R C 2.309 178.775 176.300 0.278 0.000 1.126 411 R CA 1.308 57.633 56.100 0.374 0.000 0.963 411 R CB -0.043 30.444 30.300 0.311 0.000 0.858 411 R HN 0.355 nan 8.270 nan 0.000 0.435 412 Q N -0.148 119.761 119.800 0.181 0.000 2.020 412 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 412 Q C 2.184 178.189 176.000 0.009 0.000 0.982 412 Q CA 1.953 57.826 55.803 0.116 0.000 0.838 412 Q CB -0.257 28.599 28.738 0.197 0.000 0.899 412 Q HN 0.458 nan 8.270 nan 0.000 0.423 413 A N 0.233 123.116 122.820 0.106 0.000 2.024 413 A HA -0.205 4.116 4.320 0.002 0.000 0.220 413 A C 1.728 179.433 177.584 0.202 0.000 1.164 413 A CA 1.400 53.504 52.037 0.112 0.000 0.643 413 A CB -0.881 18.220 19.000 0.169 0.000 0.806 413 A HN 0.701 nan 8.150 nan 0.000 0.451 414 W N 0.462 121.802 121.300 0.067 0.000 2.413 414 W HA -0.140 4.521 4.660 0.002 0.000 0.315 414 W C 2.124 178.586 176.519 -0.096 0.000 1.186 414 W CA 1.798 59.130 57.345 -0.022 0.000 1.326 414 W CB -0.716 28.678 29.460 -0.109 0.000 1.153 414 W HN 0.414 nan 8.180 nan 0.000 0.489 415 Q N 0.742 120.071 119.800 -0.786 0.000 2.047 415 Q HA -0.316 4.025 4.340 0.002 0.000 0.211 415 Q C 2.492 178.078 176.000 -0.691 0.000 1.005 415 Q CA 2.856 58.146 55.803 -0.853 0.000 0.866 415 Q CB -1.127 27.267 28.738 -0.573 0.000 0.938 415 Q HN 0.418 nan 8.270 nan 0.000 0.414 416 A N 0.360 122.637 122.820 -0.905 0.000 1.915 416 A HA -0.267 4.054 4.320 0.002 0.000 0.220 416 A C 1.784 179.190 177.584 -0.297 0.000 1.198 416 A CA 1.959 53.571 52.037 -0.709 0.000 0.647 416 A CB -1.345 17.261 19.000 -0.656 0.000 0.825 416 A HN 0.722 nan 8.150 nan 0.000 0.456 417 W N 0.104 121.210 121.300 -0.323 0.000 2.381 417 W HA -0.108 4.553 4.660 0.002 0.000 0.301 417 W C 2.485 178.850 176.519 -0.256 0.000 1.205 417 W CA 1.824 59.051 57.345 -0.196 0.000 1.285 417 W CB -0.154 29.276 29.460 -0.050 0.000 1.133 417 W HN 0.304 nan 8.180 nan 0.000 0.521 418 R N 0.211 120.411 120.500 -0.501 0.000 2.081 418 R HA -0.152 4.189 4.340 0.002 0.000 0.235 418 R C 1.011 176.982 176.300 -0.548 0.000 1.131 418 R CA 1.954 57.673 56.100 -0.635 0.000 0.960 418 R CB -0.645 29.306 30.300 -0.581 0.000 0.856 418 R HN 0.046 nan 8.270 nan 0.000 0.436 419 D N -0.811 119.318 120.400 -0.451 0.000 2.336 419 D HA 0.086 4.727 4.640 0.002 0.000 0.229 419 D C 0.869 177.003 176.300 -0.277 0.000 1.061 419 D CA 0.901 54.712 54.000 -0.314 0.000 0.875 419 D CB 0.330 40.979 40.800 -0.252 0.000 0.904 419 D HN 0.537 nan 8.370 nan 0.000 0.525 420 G N 0.472 109.061 108.800 -0.352 0.000 2.180 420 G HA2 -0.304 3.657 3.960 0.002 0.000 0.263 420 G HA3 -0.304 3.657 3.960 0.002 0.000 0.263 420 G C 0.423 175.234 174.900 -0.149 0.000 0.989 420 G CA 0.625 45.565 45.100 -0.268 0.000 0.692 420 G HN 0.322 nan 8.290 nan 0.000 0.526 421 V N 0.671 120.516 119.914 -0.115 0.000 2.407 421 V HA 0.429 4.550 4.120 0.002 0.000 0.278 421 V C -0.965 175.130 176.094 0.001 0.000 1.037 421 V CA -1.515 60.770 62.300 -0.025 0.000 0.900 421 V CB 1.495 33.341 31.823 0.038 0.000 0.983 421 V HN 0.149 nan 8.190 nan 0.000 0.459 422 P HA 0.087 nan 4.420 nan 0.000 0.251 422 P C 1.134 178.489 177.300 0.092 0.000 1.624 422 P CA 0.338 63.490 63.100 0.087 0.000 0.907 422 P CB 0.104 31.864 31.700 0.100 0.000 1.867 423 V N -0.771 119.184 119.914 0.069 0.000 0.564 423 V HA -0.391 3.730 4.120 0.002 0.000 0.092 423 V C 2.133 178.291 176.094 0.107 0.000 1.994 423 V CA 2.531 64.860 62.300 0.048 0.000 3.465 423 V CB -1.957 29.825 31.823 -0.069 0.000 0.759 423 V HN 0.245 nan 8.190 nan 0.000 0.788 424 L N 0.157 121.404 121.223 0.040 0.000 2.042 424 L HA -0.165 4.176 4.340 0.002 0.000 0.210 424 L C 2.192 179.064 176.870 0.004 0.000 1.076 424 L CA 2.679 57.523 54.840 0.006 0.000 0.749 424 L CB -0.525 41.554 42.059 0.034 0.000 0.893 424 L HN 0.543 nan 8.230 nan 0.000 0.432 425 D N -1.905 118.537 120.400 0.071 0.000 2.091 425 D HA -0.228 4.413 4.640 0.002 0.000 0.199 425 D C 1.953 178.339 176.300 0.144 0.000 0.980 425 D CA 1.231 55.280 54.000 0.083 0.000 0.831 425 D CB -0.421 40.433 40.800 0.090 0.000 0.987 425 D HN 0.325 nan 8.370 nan 0.000 0.460 426 Y N 2.050 122.390 120.300 0.068 0.000 2.274 426 Y HA -0.127 4.424 4.550 0.002 0.000 0.290 426 Y C 2.249 178.273 175.900 0.206 0.000 1.145 426 Y CA 1.140 59.322 58.100 0.138 0.000 1.203 426 Y CB -0.369 38.102 38.460 0.018 0.000 0.984 426 Y HN -0.055 nan 8.280 nan 0.000 0.533 427 A N 1.234 124.224 122.820 0.283 0.000 1.903 427 A HA -0.229 4.092 4.320 0.002 0.000 0.219 427 A C 1.417 179.077 177.584 0.127 0.000 1.191 427 A CA 1.487 53.643 52.037 0.197 0.000 0.638 427 A CB -0.744 18.236 19.000 -0.034 0.000 0.823 427 A HN 0.442 nan 8.150 nan 0.000 0.451 428 R N -0.173 120.355 120.500 0.048 0.000 2.488 428 R HA 0.272 4.613 4.340 0.002 0.000 0.306 428 R C -0.064 176.189 176.300 -0.077 0.000 1.271 428 R CA 0.731 56.822 56.100 -0.015 0.000 1.022 428 R CB -0.200 30.085 30.300 -0.025 0.000 1.054 428 R HN 0.728 nan 8.270 nan 0.000 0.500 429 E N 0.169 120.277 120.200 -0.153 0.000 1.846 429 E HA -0.105 4.246 4.350 0.002 0.000 0.197 429 E C -0.852 175.414 176.600 -0.556 0.000 0.749 429 E CA 0.189 56.338 56.400 -0.417 0.000 1.689 429 E CB -0.438 28.852 29.700 -0.684 0.000 4.286 429 E HN 0.712 nan 8.360 nan 0.000 0.672 430 H N 1.325 120.306 119.070 -0.148 0.000 2.595 430 H HA 0.391 4.948 4.556 0.002 0.000 0.313 430 H C 0.394 175.728 175.328 0.011 0.000 1.023 430 H CA -0.357 55.644 56.048 -0.079 0.000 1.218 430 H CB 1.541 31.255 29.762 -0.080 0.000 1.403 430 H HN -0.068 nan 8.280 nan 0.000 0.477 431 K N 2.240 122.707 120.400 0.112 0.000 2.032 431 K HA -0.182 4.139 4.320 0.002 0.000 0.209 431 K C 1.316 178.035 176.600 0.197 0.000 1.048 431 K CA 1.607 57.966 56.287 0.120 0.000 0.927 431 K CB 0.159 32.707 32.500 0.080 0.000 0.712 431 K HN 0.694 nan 8.250 nan 0.000 0.441 432 E N 0.381 120.712 120.200 0.218 0.000 2.048 432 E HA -0.268 4.083 4.350 0.002 0.000 0.202 432 E C 1.974 178.798 176.600 0.372 0.000 1.021 432 E CA 1.747 58.325 56.400 0.297 0.000 0.825 432 E CB -0.280 29.512 29.700 0.153 0.000 0.756 432 E HN 0.244 nan 8.360 nan 0.000 0.454 433 L N 0.448 121.848 121.223 0.295 0.000 1.932 433 L HA -0.220 4.121 4.340 0.002 0.000 0.217 433 L C 2.407 179.484 176.870 0.344 0.000 1.077 433 L CA 1.567 56.589 54.840 0.303 0.000 0.765 433 L CB -0.485 41.757 42.059 0.306 0.000 0.888 433 L HN 0.224 nan 8.230 nan 0.000 0.433 434 A N -0.586 122.409 122.820 0.292 0.000 2.093 434 A HA -0.287 4.034 4.320 0.002 0.000 0.222 434 A C 2.293 179.979 177.584 0.170 0.000 1.162 434 A CA 1.951 54.099 52.037 0.185 0.000 0.655 434 A CB -0.701 18.328 19.000 0.048 0.000 0.805 434 A HN 0.544 nan 8.150 nan 0.000 0.461 435 R N -1.282 119.316 120.500 0.164 0.000 2.317 435 R HA 0.255 4.596 4.340 0.002 0.000 0.208 435 R C 2.046 178.205 176.300 -0.234 0.000 0.914 435 R CA 0.664 56.774 56.100 0.017 0.000 1.060 435 R CB -0.135 30.235 30.300 0.115 0.000 1.015 435 R HN 0.494 nan 8.270 nan 0.000 0.498 436 A N 0.302 123.117 122.820 -0.008 0.000 1.897 436 A HA -0.109 4.212 4.320 0.002 0.000 0.215 436 A C 1.422 179.034 177.584 0.047 0.000 1.181 436 A CA 0.956 53.007 52.037 0.024 0.000 0.620 436 A CB -0.364 18.727 19.000 0.152 0.000 0.821 436 A HN 0.259 nan 8.150 nan 0.000 0.443 437 F N 0.226 120.042 119.950 -0.224 0.000 2.293 437 F HA 0.006 4.534 4.527 0.002 0.000 0.300 437 F C 2.225 177.640 175.800 -0.642 0.000 1.086 437 F CA 1.131 58.798 58.000 -0.555 0.000 1.375 437 F CB -0.610 37.884 39.000 -0.843 0.000 1.045 437 F HN 0.288 nan 8.300 nan 0.000 0.516 438 E N -0.495 119.633 120.200 -0.119 0.000 2.299 438 E HA -0.073 4.278 4.350 0.002 0.000 0.193 438 E C 2.277 178.845 176.600 -0.053 0.000 0.998 438 E CA 0.688 57.102 56.400 0.023 0.000 0.851 438 E CB -0.014 29.748 29.700 0.104 0.000 0.795 438 E HN 0.193 nan 8.360 nan 0.000 0.492 439 S N 0.315 115.907 115.700 -0.180 0.000 2.338 439 S HA -0.054 4.417 4.470 0.002 0.000 0.218 439 S C 0.406 174.712 174.600 -0.489 0.000 1.032 439 S CA 0.990 58.967 58.200 -0.371 0.000 0.999 439 S CB -0.022 62.901 63.200 -0.461 0.000 0.905 439 S HN 0.137 nan 8.310 nan 0.000 0.439 440 F N 1.280 121.178 119.950 -0.087 0.000 2.334 440 F HA 0.401 4.929 4.527 0.001 0.000 0.343 440 F C -2.029 173.731 175.800 -0.067 0.000 1.136 440 F CA -2.354 55.608 58.000 -0.065 0.000 1.237 440 F CB 0.681 39.632 39.000 -0.083 0.000 1.525 440 F HN 0.078 nan 8.300 nan 0.000 0.528 441 P HA -0.173 nan 4.420 nan 0.000 0.214 441 P C 1.893 179.314 177.300 0.202 0.000 1.163 441 P CA 1.730 64.942 63.100 0.187 0.000 0.889 441 P CB 0.244 32.063 31.700 0.198 0.000 0.790 442 G N -1.455 107.434 108.800 0.148 0.000 2.572 442 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 442 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 442 G C 1.268 176.214 174.900 0.076 0.000 1.133 442 G CA 0.425 45.596 45.100 0.119 0.000 0.791 442 G HN 0.184 nan 8.290 nan 0.000 0.538 443 D N 0.313 120.746 120.400 0.056 0.000 2.213 443 D HA 0.188 4.829 4.640 0.002 0.000 0.205 443 D C 2.648 178.911 176.300 -0.062 0.000 0.961 443 D CA 0.839 54.824 54.000 -0.025 0.000 0.853 443 D CB 0.049 40.828 40.800 -0.036 0.000 0.967 443 D HN 0.211 nan 8.370 nan 0.000 0.496 444 A N 0.900 123.697 122.820 -0.039 0.000 1.819 444 A HA -0.127 4.194 4.320 0.002 0.000 0.215 444 A C 1.398 179.067 177.584 0.142 0.000 1.226 444 A CA 1.240 53.187 52.037 -0.150 0.000 0.608 444 A CB -0.809 17.818 19.000 -0.622 0.000 0.877 444 A HN 0.120 nan 8.150 nan 0.000 0.452 445 D N 0.242 120.883 120.400 0.402 0.000 2.431 445 D HA -0.125 4.516 4.640 0.002 0.000 0.255 445 D C 1.096 177.530 176.300 0.225 0.000 1.221 445 D CA 1.415 55.679 54.000 0.440 0.000 1.004 445 D CB -0.194 40.825 40.800 0.366 0.000 0.914 445 D HN 0.848 nan 8.370 nan 0.000 0.504 446 Q N -2.038 117.843 119.800 0.134 0.000 1.784 446 Q HA 0.103 4.444 4.340 0.002 0.000 0.191 446 Q C 1.323 177.305 176.000 -0.029 0.000 0.694 446 Q CA -0.187 55.648 55.803 0.054 0.000 0.794 446 Q CB -0.174 28.577 28.738 0.022 0.000 1.209 446 Q HN 0.139 nan 8.270 nan 0.000 0.406 447 I N -0.145 120.358 120.570 -0.112 0.000 2.628 447 I HA 0.120 4.291 4.170 0.002 0.000 0.255 447 I C -0.158 175.697 176.117 -0.436 0.000 1.119 447 I CA 0.576 61.643 61.300 -0.389 0.000 1.448 447 I CB 0.620 38.200 38.000 -0.700 0.000 1.133 447 I HN 0.092 nan 8.210 nan 0.000 0.438 448 Y N 0.982 121.353 120.300 0.118 0.000 2.662 448 Y HA 0.375 4.926 4.550 0.002 0.000 0.358 448 Y C -2.552 173.562 175.900 0.357 0.000 1.041 448 Y CA -3.731 54.516 58.100 0.245 0.000 1.184 448 Y CB -0.227 38.440 38.460 0.345 0.000 1.114 448 Y HN -0.086 nan 8.280 nan 0.000 0.650 449 P HA 0.121 nan 4.420 nan 0.000 0.263 449 P C 0.770 178.231 177.300 0.268 0.000 1.195 449 P CA 0.819 64.098 63.100 0.298 0.000 0.762 449 P CB 0.743 32.550 31.700 0.179 0.000 0.799 450 G N 3.906 112.823 108.800 0.194 0.000 2.372 450 G HA2 -0.209 3.752 3.960 0.002 0.000 0.297 450 G HA3 -0.209 3.752 3.960 0.002 0.000 0.297 450 G C 0.831 175.765 174.900 0.057 0.000 1.005 450 G CA 0.275 45.388 45.100 0.021 0.000 1.173 450 G HN 0.747 nan 8.290 nan 0.000 0.511 451 W N 0.507 121.868 121.300 0.102 0.000 2.436 451 W HA -0.073 4.588 4.660 0.001 0.000 0.284 451 W C 1.834 178.322 176.519 -0.051 0.000 1.225 451 W CA 0.663 58.039 57.345 0.052 0.000 1.271 451 W CB -0.838 28.749 29.460 0.211 0.000 1.114 451 W HN 0.510 nan 8.180 nan 0.000 0.559 452 R N 1.712 121.862 120.500 -0.582 0.000 2.154 452 R HA -0.252 4.089 4.340 0.002 0.000 0.236 452 R C 2.138 178.278 176.300 -0.267 0.000 1.121 452 R CA 2.168 57.855 56.100 -0.688 0.000 0.915 452 R CB -1.288 28.557 30.300 -0.758 0.000 0.856 452 R HN 0.129 nan 8.270 nan 0.000 0.431 453 K N 0.506 120.787 120.400 -0.198 0.000 2.044 453 K HA -0.170 4.151 4.320 0.002 0.000 0.210 453 K C 2.207 178.767 176.600 -0.067 0.000 1.049 453 K CA 1.821 58.042 56.287 -0.109 0.000 0.927 453 K CB -0.178 32.274 32.500 -0.080 0.000 0.713 453 K HN 0.332 nan 8.250 nan 0.000 0.443 454 A N -0.242 122.548 122.820 -0.050 0.000 2.016 454 A HA -0.021 4.300 4.320 0.002 0.000 0.217 454 A C 1.761 179.317 177.584 -0.046 0.000 1.162 454 A CA 0.843 52.862 52.037 -0.030 0.000 0.662 454 A CB -0.109 18.891 19.000 0.000 0.000 0.812 454 A HN 0.216 nan 8.150 nan 0.000 0.450 455 L N -1.943 119.252 121.223 -0.046 0.000 2.307 455 L HA 0.289 4.630 4.340 0.002 0.000 0.211 455 L C 1.758 178.614 176.870 -0.024 0.000 1.099 455 L CA 1.510 56.321 54.840 -0.048 0.000 0.816 455 L CB -0.140 41.904 42.059 -0.025 0.000 0.952 455 L HN 0.590 nan 8.230 nan 0.000 0.455 456 G N -1.284 107.497 108.800 -0.032 0.000 2.273 456 G HA2 -0.062 3.899 3.960 0.002 0.000 0.162 456 G HA3 -0.062 3.899 3.960 0.002 0.000 0.162 456 G C -0.082 174.798 174.900 -0.033 0.000 1.006 456 G CA -0.077 45.006 45.100 -0.028 0.000 0.704 456 G HN 0.215 nan 8.290 nan 0.000 0.487 457 V N -2.775 117.105 119.914 -0.057 0.000 3.147 457 V HA 0.848 4.969 4.120 0.002 0.000 0.306 457 V C 0.271 176.262 176.094 -0.172 0.000 1.209 457 V CA -1.629 60.624 62.300 -0.078 0.000 1.023 457 V CB 1.612 33.418 31.823 -0.028 0.000 1.059 457 V HN 0.264 nan 8.190 nan 0.000 0.435 458 E N 1.304 121.424 120.200 -0.133 0.000 3.636 458 E HA -0.142 4.209 4.350 0.002 0.000 0.351 458 E C -0.611 175.877 176.600 -0.188 0.000 0.908 458 E CA 1.374 57.693 56.400 -0.136 0.000 1.096 458 E CB -0.104 29.532 29.700 -0.106 0.000 1.140 458 E HN 0.947 nan 8.360 nan 0.000 0.467 459 D N 0.000 120.317 120.400 -0.138 0.000 6.856 459 D HA 0.000 4.641 4.640 0.002 0.000 0.175 459 D CA 0.000 53.925 54.000 -0.125 0.000 0.868 459 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 459 D HN 0.000 nan 8.370 nan 0.000 0.683