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 2dwq_1_B DATA FIRST_RESID 2 DATA SEQUENCE LAVGIVGLPN VGKSTLFNAL TRANALAXXX XXXXXXKNVG VVPLEDERLY DATA SEQUENCE ALQRTFAKGE RVPPVVPTHV EFVDIAGLVX XXXXXXXXXN QFLAHIREVA DATA SEQUENCE AIAHVLRCFP XXXXXXXXXX XDPLEDAEVV ETELLLADLA TLERRLERLR DATA SEQUENCE KEARADRERL PLLEAAEGLY VHLQEGKPAR TFPPSEAVAR FLKETPLLTA DATA SEQUENCE KPVIYVANVA EEDLPDGRGN PQVEAVRRKA LEEGAEVVVV SARLEAELAE DATA SEQUENCE LSGEEARELL AAYGLQESGL QRLARAGYRA LDLLTFFTAG EKEVRAWTVR DATA SEQUENCE RGTKAPRAAG EIHSDMERGF IRAEVIPWDK LVEAGGWARA KERGWVRLEG DATA SEQUENCE KDYEVQDGDV IYVLFNA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.837 176.870 -0.056 0.000 1.165 2 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 2 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 3 A N 2.032 124.806 122.820 -0.076 0.000 2.608 3 A HA 0.824 5.141 4.320 -0.006 0.000 0.292 3 A C -1.606 175.880 177.584 -0.163 0.000 1.066 3 A CA -0.499 51.476 52.037 -0.104 0.000 0.676 3 A CB 1.951 20.921 19.000 -0.050 0.000 1.277 3 A HN 0.266 nan 8.150 nan 0.000 0.413 4 V N 1.043 120.779 119.914 -0.296 0.000 2.407 4 V HA 0.616 4.733 4.120 -0.006 0.000 0.278 4 V C 0.905 176.862 176.094 -0.228 0.000 1.037 4 V CA 0.242 62.322 62.300 -0.367 0.000 0.900 4 V CB 1.506 32.825 31.823 -0.840 0.000 0.983 4 V HN 1.267 nan 8.190 nan 0.000 0.459 5 G N 5.391 114.118 108.800 -0.123 0.000 2.322 5 G HA2 0.627 4.584 3.960 -0.006 0.000 0.309 5 G HA3 0.627 4.584 3.960 -0.006 0.000 0.309 5 G C -0.495 174.400 174.900 -0.009 0.000 1.121 5 G CA -0.549 44.509 45.100 -0.070 0.000 0.886 5 G HN 0.626 nan 8.290 nan 0.000 0.447 6 I N 2.721 123.324 120.570 0.055 0.000 2.342 6 I HA 0.381 4.547 4.170 -0.006 0.000 0.291 6 I C 0.516 176.646 176.117 0.022 0.000 1.010 6 I CA -0.619 60.752 61.300 0.118 0.000 1.308 6 I CB 1.220 39.368 38.000 0.245 0.000 1.400 6 I HN 0.334 nan 8.210 nan 0.000 0.488 7 V N 2.888 122.832 119.914 0.050 0.000 3.156 7 V HA 1.115 5.231 4.120 -0.006 0.000 0.311 7 V C -0.248 175.865 176.094 0.033 0.000 1.208 7 V CA -0.543 61.765 62.300 0.013 0.000 1.063 7 V CB 1.884 33.699 31.823 -0.014 0.000 1.098 7 V HN 1.013 nan 8.190 nan 0.000 0.452 8 G N 0.399 109.183 108.800 -0.025 0.000 2.322 8 G HA2 0.295 4.252 3.960 -0.006 0.000 0.289 8 G HA3 0.295 4.252 3.960 -0.006 0.000 0.289 8 G C -1.421 173.507 174.900 0.048 0.000 1.687 8 G CA -0.777 44.358 45.100 0.058 0.000 0.944 8 G HN 1.187 nan 8.290 nan 0.000 0.718 9 L N 2.564 123.823 121.223 0.061 0.000 2.385 9 L HA 0.254 4.591 4.340 -0.006 0.000 0.285 9 L C -1.660 175.235 176.870 0.041 0.000 1.125 9 L CA -1.262 53.594 54.840 0.028 0.000 0.890 9 L CB 0.074 42.143 42.059 0.016 0.000 1.251 9 L HN 0.292 nan 8.230 nan 0.000 0.445 10 P HA -0.276 nan 4.420 nan 0.000 0.274 10 P C 0.016 177.334 177.300 0.030 0.000 1.159 10 P CA 0.914 64.034 63.100 0.034 0.000 0.759 10 P CB 0.080 31.793 31.700 0.022 0.000 0.744 11 N N -1.263 117.455 118.700 0.031 0.000 2.758 11 N HA -0.168 4.568 4.740 -0.006 0.000 0.248 11 N C 0.303 175.831 175.510 0.031 0.000 1.076 11 N CA 0.342 53.406 53.050 0.023 0.000 0.696 11 N CB -1.193 37.298 38.487 0.006 0.000 0.979 11 N HN 0.179 nan 8.380 nan 0.000 0.550 12 V N -4.815 115.134 119.914 0.058 0.000 3.250 12 V HA 0.515 4.632 4.120 -0.006 0.000 0.240 12 V C 1.667 177.827 176.094 0.110 0.000 1.275 12 V CA 1.017 63.369 62.300 0.086 0.000 1.206 12 V CB 0.981 32.864 31.823 0.099 0.000 0.976 12 V HN 0.476 nan 8.190 nan 0.000 0.467 13 G N 0.661 109.517 108.800 0.094 0.000 2.485 13 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.181 13 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.181 13 G C 1.008 175.968 174.900 0.100 0.000 0.999 13 G CA 0.530 45.689 45.100 0.098 0.000 0.721 13 G HN 0.397 nan 8.290 nan 0.000 0.486 14 K N 1.461 121.924 120.400 0.106 0.000 2.169 14 K HA -0.336 3.980 4.320 -0.006 0.000 0.213 14 K C 2.498 179.174 176.600 0.126 0.000 1.050 14 K CA 3.179 59.535 56.287 0.117 0.000 0.935 14 K CB -0.350 32.207 32.500 0.095 0.000 0.722 14 K HN 0.703 nan 8.250 nan 0.000 0.468 15 S N -0.601 115.160 115.700 0.102 0.000 2.341 15 S HA -0.067 4.400 4.470 -0.006 0.000 0.216 15 S C 1.957 176.635 174.600 0.131 0.000 1.034 15 S CA 1.131 59.403 58.200 0.121 0.000 0.964 15 S CB -0.845 62.399 63.200 0.072 0.000 0.882 15 S HN 0.412 nan 8.310 nan 0.000 0.469 16 T N 3.228 117.836 114.554 0.089 0.000 2.693 16 T HA -0.229 4.118 4.350 -0.006 0.000 0.263 16 T C 1.591 176.328 174.700 0.061 0.000 1.046 16 T CA 2.022 64.162 62.100 0.068 0.000 1.160 16 T CB -0.851 68.055 68.868 0.063 0.000 0.853 16 T HN 0.271 nan 8.240 nan 0.000 0.462 17 L N -0.094 121.174 121.223 0.076 0.000 2.007 17 L HA 0.189 4.526 4.340 -0.006 0.000 0.205 17 L C 2.039 178.930 176.870 0.035 0.000 1.073 17 L CA 1.508 56.375 54.840 0.044 0.000 0.744 17 L CB -0.716 41.379 42.059 0.058 0.000 0.898 17 L HN 0.278 nan 8.230 nan 0.000 0.435 18 F N 0.060 120.001 119.950 -0.014 0.000 2.529 18 F HA -0.198 4.326 4.527 -0.006 0.000 0.297 18 F C 2.056 177.841 175.800 -0.026 0.000 1.114 18 F CA 1.500 59.488 58.000 -0.020 0.000 1.467 18 F CB -0.353 38.654 39.000 0.012 0.000 1.096 18 F HN 0.373 nan 8.300 nan 0.000 0.586 19 N N -0.260 118.486 118.700 0.076 0.000 2.176 19 N HA -0.110 4.626 4.740 -0.006 0.000 0.187 19 N C 2.217 177.681 175.510 -0.078 0.000 1.043 19 N CA 0.938 54.005 53.050 0.028 0.000 0.851 19 N CB -0.294 38.225 38.487 0.055 0.000 1.018 19 N HN 0.215 nan 8.380 nan 0.000 0.436 20 A N 1.495 124.271 122.820 -0.074 0.000 1.917 20 A HA -0.190 4.127 4.320 -0.006 0.000 0.219 20 A C 2.116 179.601 177.584 -0.165 0.000 1.182 20 A CA 1.427 53.405 52.037 -0.098 0.000 0.633 20 A CB -1.051 17.899 19.000 -0.084 0.000 0.819 20 A HN 0.495 nan 8.150 nan 0.000 0.448 21 L N 0.777 121.848 121.223 -0.253 0.000 1.978 21 L HA -0.210 4.127 4.340 -0.006 0.000 0.218 21 L C 2.653 179.336 176.870 -0.312 0.000 1.075 21 L CA 3.535 58.166 54.840 -0.348 0.000 0.767 21 L CB -1.680 40.044 42.059 -0.558 0.000 0.890 21 L HN 0.587 nan 8.230 nan 0.000 0.434 22 T N -2.399 111.944 114.554 -0.352 0.000 2.777 22 T HA -0.244 4.103 4.350 -0.006 0.000 0.266 22 T C 1.973 176.593 174.700 -0.132 0.000 1.040 22 T CA 1.163 63.127 62.100 -0.227 0.000 1.141 22 T CB -0.556 68.214 68.868 -0.163 0.000 0.868 22 T HN 0.402 nan 8.240 nan 0.000 0.444 23 R N 2.949 123.384 120.500 -0.109 0.000 2.154 23 R HA -0.084 4.252 4.340 -0.006 0.000 0.236 23 R C 2.495 178.750 176.300 -0.075 0.000 1.121 23 R CA 2.425 58.482 56.100 -0.072 0.000 0.915 23 R CB -1.383 28.881 30.300 -0.060 0.000 0.856 23 R HN 0.484 nan 8.270 nan 0.000 0.431 24 A N -0.446 122.321 122.820 -0.090 0.000 2.168 24 A HA -0.082 4.235 4.320 -0.006 0.000 0.215 24 A C 1.986 179.517 177.584 -0.089 0.000 1.152 24 A CA 1.384 53.372 52.037 -0.081 0.000 0.716 24 A CB -0.926 18.024 19.000 -0.083 0.000 0.794 24 A HN 0.738 nan 8.150 nan 0.000 0.465 25 N N 0.088 118.723 118.700 -0.109 0.000 2.270 25 N HA -0.004 4.732 4.740 -0.006 0.000 0.181 25 N C 1.343 176.804 175.510 -0.082 0.000 1.016 25 N CA 0.754 53.740 53.050 -0.106 0.000 0.870 25 N CB -0.207 38.203 38.487 -0.129 0.000 0.979 25 N HN 0.321 nan 8.380 nan 0.000 0.431 26 A N 0.425 123.202 122.820 -0.071 0.000 2.310 26 A HA 0.204 4.520 4.320 -0.006 0.000 0.230 26 A C 0.292 177.849 177.584 -0.045 0.000 1.294 26 A CA 0.079 52.085 52.037 -0.052 0.000 0.898 26 A CB -0.306 18.669 19.000 -0.042 0.000 0.917 26 A HN 0.343 nan 8.150 nan 0.000 0.491 27 L N -0.171 121.023 121.223 -0.049 0.000 2.960 27 L HA 0.622 4.958 4.340 -0.006 0.000 0.274 27 L C 0.100 176.944 176.870 -0.044 0.000 1.327 27 L CA 0.058 54.874 54.840 -0.041 0.000 0.860 27 L CB 0.172 42.208 42.059 -0.039 0.000 1.239 27 L HN 0.368 nan 8.230 nan 0.000 0.551 39 N N 0.832 119.604 118.700 0.120 0.000 2.205 39 N HA 0.183 4.919 4.740 -0.006 0.000 0.201 39 N C -1.027 174.603 175.510 0.200 0.000 1.128 39 N CA 0.192 53.251 53.050 0.015 0.000 0.867 39 N CB 1.656 40.067 38.487 -0.127 0.000 0.996 39 N HN 0.034 nan 8.380 nan 0.000 0.503 40 V N 0.489 120.615 119.914 0.354 0.000 2.447 40 V HA 0.656 4.772 4.120 -0.006 0.000 0.292 40 V C 0.320 176.560 176.094 0.244 0.000 1.021 40 V CA -0.822 61.684 62.300 0.343 0.000 0.850 40 V CB 1.417 33.329 31.823 0.148 0.000 1.005 40 V HN 0.105 nan 8.190 nan 0.000 0.426 41 G N 3.167 112.071 108.800 0.174 0.000 2.597 41 G HA2 0.844 4.801 3.960 -0.006 0.000 0.317 41 G HA3 0.844 4.801 3.960 -0.006 0.000 0.317 41 G C -0.869 174.039 174.900 0.015 0.000 1.230 41 G CA -0.557 44.479 45.100 -0.107 0.000 0.996 41 G HN 1.097 nan 8.290 nan 0.000 0.490 42 V N -2.660 117.227 119.914 -0.045 0.000 2.971 42 V HA 0.803 4.919 4.120 -0.006 0.000 0.309 42 V C -0.907 175.163 176.094 -0.039 0.000 1.130 42 V CA -1.013 61.318 62.300 0.051 0.000 0.964 42 V CB 1.554 33.419 31.823 0.070 0.000 1.029 42 V HN 0.608 nan 8.190 nan 0.000 0.427 43 V N 4.380 124.305 119.914 0.019 0.000 2.409 43 V HA 0.545 4.661 4.120 -0.006 0.000 0.291 43 V C -2.421 173.686 176.094 0.022 0.000 1.020 43 V CA -1.794 60.472 62.300 -0.057 0.000 0.848 43 V CB 1.893 33.631 31.823 -0.141 0.000 0.990 43 V HN 0.923 nan 8.190 nan 0.000 0.430 44 P HA 0.274 nan 4.420 nan 0.000 0.276 44 P C -0.564 176.702 177.300 -0.057 0.000 1.230 44 P CA -0.256 62.840 63.100 -0.008 0.000 0.776 44 P CB 0.725 32.397 31.700 -0.047 0.000 0.888 45 L N 2.967 124.128 121.223 -0.103 0.000 2.313 45 L HA 0.189 4.526 4.340 -0.006 0.000 0.282 45 L C 1.000 177.786 176.870 -0.140 0.000 1.092 45 L CA -0.122 54.616 54.840 -0.170 0.000 0.831 45 L CB 0.239 42.097 42.059 -0.335 0.000 1.159 45 L HN 0.341 nan 8.230 nan 0.000 0.442 46 E N 2.847 122.987 120.200 -0.100 0.000 2.052 46 E HA 0.035 4.381 4.350 -0.006 0.000 0.283 46 E C -0.940 175.611 176.600 -0.081 0.000 1.071 46 E CA -0.209 56.153 56.400 -0.065 0.000 0.851 46 E CB 0.547 30.245 29.700 -0.003 0.000 1.066 46 E HN 0.309 nan 8.360 nan 0.000 0.396 47 D N 3.721 124.044 120.400 -0.129 0.000 2.460 47 D HA 0.049 4.685 4.640 -0.006 0.000 0.232 47 D C 0.602 176.802 176.300 -0.168 0.000 1.079 47 D CA -0.280 53.648 54.000 -0.119 0.000 0.864 47 D CB 0.895 41.656 40.800 -0.065 0.000 1.048 47 D HN 0.352 nan 8.370 nan 0.000 0.523 48 E N 2.412 122.565 120.200 -0.078 0.000 2.267 48 E HA -0.168 4.179 4.350 -0.006 0.000 0.197 48 E C 1.319 177.835 176.600 -0.140 0.000 0.998 48 E CA 0.662 57.068 56.400 0.011 0.000 0.830 48 E CB 0.239 29.973 29.700 0.055 0.000 0.751 48 E HN 0.528 nan 8.360 nan 0.000 0.491 49 R N 0.113 120.373 120.500 -0.400 0.000 2.235 49 R HA 0.020 4.356 4.340 -0.006 0.000 0.213 49 R C 2.389 178.357 176.300 -0.554 0.000 1.059 49 R CA 0.363 56.000 56.100 -0.771 0.000 0.997 49 R CB -0.088 29.383 30.300 -1.381 0.000 0.884 49 R HN 0.164 nan 8.270 nan 0.000 0.462 50 L N -0.837 120.138 121.223 -0.413 0.000 2.049 50 L HA -0.122 4.214 4.340 -0.006 0.000 0.203 50 L C 1.861 178.586 176.870 -0.241 0.000 1.074 50 L CA 1.199 55.822 54.840 -0.361 0.000 0.749 50 L CB -0.453 41.392 42.059 -0.357 0.000 0.907 50 L HN 0.107 nan 8.230 nan 0.000 0.439 51 Y N 0.140 120.403 120.300 -0.061 0.000 2.256 51 Y HA -0.225 4.321 4.550 -0.007 0.000 0.288 51 Y C 2.566 178.473 175.900 0.013 0.000 1.155 51 Y CA 0.938 59.029 58.100 -0.014 0.000 1.203 51 Y CB -0.954 37.499 38.460 -0.012 0.000 0.980 51 Y HN 0.156 nan 8.280 nan 0.000 0.530 52 A N -0.341 122.560 122.820 0.135 0.000 1.874 52 A HA -0.075 4.241 4.320 -0.006 0.000 0.214 52 A C 2.290 179.971 177.584 0.161 0.000 1.189 52 A CA 0.997 53.132 52.037 0.164 0.000 0.615 52 A CB -0.999 18.145 19.000 0.240 0.000 0.830 52 A HN 0.438 nan 8.150 nan 0.000 0.443 53 L N -0.541 120.746 121.223 0.106 0.000 2.079 53 L HA -0.267 4.069 4.340 -0.006 0.000 0.210 53 L C 2.909 179.944 176.870 0.276 0.000 1.081 53 L CA 1.907 56.849 54.840 0.169 0.000 0.752 53 L CB -0.328 41.725 42.059 -0.011 0.000 0.896 53 L HN 0.641 nan 8.230 nan 0.000 0.433 54 Q N -0.107 119.802 119.800 0.182 0.000 2.030 54 Q HA -0.302 4.034 4.340 -0.006 0.000 0.204 54 Q C 2.344 178.481 176.000 0.228 0.000 0.986 54 Q CA 1.876 57.801 55.803 0.204 0.000 0.843 54 Q CB -0.093 28.746 28.738 0.169 0.000 0.904 54 Q HN 0.340 nan 8.270 nan 0.000 0.420 55 R N -0.655 119.949 120.500 0.173 0.000 2.094 55 R HA -0.150 4.187 4.340 -0.006 0.000 0.239 55 R C 2.202 178.558 176.300 0.094 0.000 1.137 55 R CA 2.030 58.204 56.100 0.122 0.000 0.943 55 R CB -0.488 29.868 30.300 0.094 0.000 0.850 55 R HN 0.316 nan 8.270 nan 0.000 0.433 56 T N -0.143 114.454 114.554 0.073 0.000 2.848 56 T HA -0.176 4.171 4.350 -0.006 0.000 0.269 56 T C 0.547 175.055 174.700 -0.319 0.000 1.081 56 T CA 1.301 63.328 62.100 -0.121 0.000 1.125 56 T CB -0.138 68.639 68.868 -0.151 0.000 0.848 56 T HN 0.202 nan 8.240 nan 0.000 0.503 57 F N -0.240 119.758 119.950 0.079 0.000 2.735 57 F HA 0.507 5.032 4.527 -0.003 0.000 0.308 57 F C 0.912 176.763 175.800 0.084 0.000 1.112 57 F CA -1.009 57.049 58.000 0.098 0.000 1.235 57 F CB 0.316 39.396 39.000 0.133 0.000 1.027 57 F HN -0.072 nan 8.300 nan 0.000 0.528 58 A N 1.463 124.394 122.820 0.185 0.000 2.915 58 A HA 0.318 4.634 4.320 -0.006 0.000 0.292 58 A C 0.357 177.999 177.584 0.097 0.000 1.632 58 A CA -0.278 51.840 52.037 0.136 0.000 1.337 58 A CB -0.535 18.529 19.000 0.106 0.000 1.111 58 A HN 0.125 nan 8.150 nan 0.000 0.569 59 K N 2.056 122.521 120.400 0.108 0.000 2.249 59 K HA 0.518 4.834 4.320 -0.006 0.000 0.280 59 K C 0.977 177.616 176.600 0.064 0.000 1.033 59 K CA 1.151 57.485 56.287 0.079 0.000 0.946 59 K CB 0.303 32.858 32.500 0.092 0.000 1.005 59 K HN 1.458 nan 8.250 nan 0.000 0.469 60 G N 3.362 112.190 108.800 0.048 0.000 2.601 60 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.252 60 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.252 60 G C 0.292 175.217 174.900 0.041 0.000 1.294 60 G CA 0.295 45.419 45.100 0.040 0.000 0.912 60 G HN 0.726 nan 8.290 nan 0.000 0.574 61 E N 0.395 120.617 120.200 0.037 0.000 2.489 61 E HA 0.067 4.413 4.350 -0.006 0.000 0.193 61 E C 0.839 177.465 176.600 0.045 0.000 1.057 61 E CA -0.200 56.222 56.400 0.037 0.000 0.866 61 E CB 0.106 29.823 29.700 0.029 0.000 0.916 61 E HN 0.242 nan 8.360 nan 0.000 0.500 62 R N 1.228 121.759 120.500 0.052 0.000 2.853 62 R HA 0.032 4.368 4.340 -0.006 0.000 0.238 62 R C -0.518 175.828 176.300 0.077 0.000 1.538 62 R CA -0.110 56.025 56.100 0.060 0.000 1.166 62 R CB -1.036 29.300 30.300 0.060 0.000 1.201 62 R HN -0.071 nan 8.270 nan 0.000 0.606 63 V N 1.713 121.671 119.914 0.074 0.000 2.521 63 V HA 0.281 4.397 4.120 -0.006 0.000 0.286 63 V C -1.754 174.395 176.094 0.092 0.000 1.034 63 V CA -1.995 60.359 62.300 0.090 0.000 1.045 63 V CB 0.390 32.263 31.823 0.083 0.000 0.974 63 V HN 0.395 nan 8.190 nan 0.000 0.480 64 P HA 0.332 nan 4.420 nan 0.000 0.274 64 P C -2.596 174.750 177.300 0.077 0.000 1.231 64 P CA -1.495 61.661 63.100 0.093 0.000 0.790 64 P CB 0.069 31.834 31.700 0.108 0.000 0.951 65 P HA 0.041 nan 4.420 nan 0.000 0.276 65 P C -0.805 176.508 177.300 0.022 0.000 1.230 65 P CA -0.075 63.048 63.100 0.039 0.000 0.776 65 P CB 0.631 32.347 31.700 0.027 0.000 0.888 66 V N 2.031 121.950 119.914 0.008 0.000 2.350 66 V HA 0.437 4.554 4.120 -0.006 0.000 0.276 66 V C -0.227 175.827 176.094 -0.066 0.000 1.028 66 V CA -0.697 61.578 62.300 -0.041 0.000 0.860 66 V CB 1.379 33.143 31.823 -0.097 0.000 0.990 66 V HN 0.220 nan 8.190 nan 0.000 0.453 67 V N 8.500 128.364 119.914 -0.083 0.000 2.350 67 V HA 0.512 4.628 4.120 -0.006 0.000 0.285 67 V C -1.895 174.102 176.094 -0.162 0.000 1.014 67 V CA -1.236 60.990 62.300 -0.124 0.000 0.831 67 V CB 1.832 33.569 31.823 -0.143 0.000 1.000 67 V HN 0.873 nan 8.190 nan 0.000 0.433 68 P HA 0.367 nan 4.420 nan 0.000 0.284 68 P C -0.342 176.871 177.300 -0.145 0.000 1.292 68 P CA -0.323 62.685 63.100 -0.154 0.000 0.800 68 P CB 1.400 33.021 31.700 -0.132 0.000 1.188 69 T N -0.870 113.590 114.554 -0.158 0.000 2.948 69 T HA 0.513 4.860 4.350 -0.006 0.000 0.285 69 T C -0.502 174.166 174.700 -0.053 0.000 1.019 69 T CA -0.387 61.634 62.100 -0.131 0.000 1.013 69 T CB 0.261 68.970 68.868 -0.265 0.000 1.117 69 T HN 0.548 nan 8.240 nan 0.000 0.533 70 H N -0.789 118.200 119.070 -0.136 0.000 2.941 70 H HA 0.715 5.268 4.556 -0.006 0.000 0.344 70 H C -1.519 173.799 175.328 -0.018 0.000 1.235 70 H CA -1.053 54.941 56.048 -0.089 0.000 1.149 70 H CB 0.516 30.241 29.762 -0.061 0.000 1.885 70 H HN 0.364 nan 8.280 nan 0.000 0.558 71 V N 0.643 120.611 119.914 0.091 0.000 2.448 71 V HA 0.179 4.295 4.120 -0.006 0.000 0.295 71 V C 0.285 176.561 176.094 0.303 0.000 1.025 71 V CA -0.806 61.589 62.300 0.157 0.000 0.859 71 V CB 1.473 33.493 31.823 0.327 0.000 0.988 71 V HN 0.824 nan 8.190 nan 0.000 0.431 72 E N 3.864 124.164 120.200 0.167 0.000 2.152 72 E HA 0.415 4.762 4.350 -0.006 0.000 0.285 72 E C -1.423 175.282 176.600 0.174 0.000 1.043 72 E CA -0.398 56.132 56.400 0.217 0.000 0.839 72 E CB 0.522 30.297 29.700 0.126 0.000 1.069 72 E HN 0.489 nan 8.360 nan 0.000 0.399 73 F N 3.029 123.031 119.950 0.087 0.000 2.425 73 F HA 0.435 4.958 4.527 -0.006 0.000 0.331 73 F C -0.041 175.924 175.800 0.274 0.000 1.085 73 F CA -0.877 57.214 58.000 0.153 0.000 1.028 73 F CB 1.809 40.899 39.000 0.150 0.000 1.177 73 F HN 0.149 nan 8.300 nan 0.000 0.487 74 V N 2.279 122.413 119.914 0.366 0.000 2.462 74 V HA 0.136 4.252 4.120 -0.006 0.000 0.288 74 V C -0.878 175.171 176.094 -0.076 0.000 1.020 74 V CA -0.925 61.474 62.300 0.166 0.000 0.857 74 V CB 1.424 33.254 31.823 0.012 0.000 1.013 74 V HN 0.643 nan 8.190 nan 0.000 0.431 75 D N 5.204 125.270 120.400 -0.556 0.000 2.356 75 D HA 0.039 4.676 4.640 -0.006 0.000 0.272 75 D C 1.309 177.358 176.300 -0.418 0.000 1.337 75 D CA 0.027 53.598 54.000 -0.715 0.000 0.970 75 D CB 0.662 40.625 40.800 -1.394 0.000 1.092 75 D HN 0.313 nan 8.370 nan 0.000 0.516 76 I N 3.654 124.054 120.570 -0.283 0.000 2.118 76 I HA -0.326 3.840 4.170 -0.006 0.000 0.241 76 I C 2.318 178.280 176.117 -0.258 0.000 1.070 76 I CA 1.300 62.417 61.300 -0.304 0.000 1.327 76 I CB -1.416 36.351 38.000 -0.388 0.000 1.034 76 I HN 0.494 nan 8.210 nan 0.000 0.405 77 A N 1.038 123.762 122.820 -0.160 0.000 1.958 77 A HA -0.209 4.108 4.320 -0.006 0.000 0.221 77 A C 2.488 180.004 177.584 -0.114 0.000 1.178 77 A CA 2.187 54.189 52.037 -0.058 0.000 0.642 77 A CB -1.434 17.552 19.000 -0.023 0.000 0.816 77 A HN 0.480 nan 8.150 nan 0.000 0.453 78 G N 0.137 108.807 108.800 -0.218 0.000 2.587 78 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.217 78 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.217 78 G C 1.297 176.070 174.900 -0.211 0.000 1.240 78 G CA 0.999 45.964 45.100 -0.224 0.000 0.794 78 G HN 0.491 nan 8.290 nan 0.000 0.580 79 L N 0.698 121.714 121.223 -0.345 0.000 2.683 79 L HA -0.057 4.279 4.340 -0.006 0.000 0.236 79 L C 0.632 177.380 176.870 -0.203 0.000 1.179 79 L CA 0.288 54.866 54.840 -0.436 0.000 0.822 79 L CB -1.490 39.956 42.059 -1.021 0.000 0.952 79 L HN 0.210 nan 8.230 nan 0.000 0.455 92 Q N 0.306 120.086 119.800 -0.032 0.000 2.178 92 Q HA 0.243 4.579 4.340 -0.006 0.000 0.195 92 Q C 1.671 177.585 176.000 -0.143 0.000 0.960 92 Q CA 0.548 56.259 55.803 -0.154 0.000 0.843 92 Q CB -0.503 28.191 28.738 -0.073 0.000 0.927 92 Q HN 0.300 nan 8.270 nan 0.000 0.487 93 F N 1.803 121.702 119.950 -0.085 0.000 2.032 93 F HA -0.322 4.201 4.527 -0.006 0.000 0.297 93 F C 2.012 177.783 175.800 -0.049 0.000 1.125 93 F CA 1.700 59.687 58.000 -0.021 0.000 1.202 93 F CB -0.558 38.429 39.000 -0.020 0.000 0.958 93 F HN 0.038 nan 8.300 nan 0.000 0.491 94 L N 0.054 121.436 121.223 0.265 0.000 2.030 94 L HA -0.378 3.958 4.340 -0.006 0.000 0.222 94 L C 2.717 179.571 176.870 -0.025 0.000 1.082 94 L CA 2.008 56.925 54.840 0.128 0.000 0.785 94 L CB -1.785 40.327 42.059 0.088 0.000 0.895 94 L HN 0.400 nan 8.230 nan 0.000 0.439 95 A N -1.562 121.195 122.820 -0.105 0.000 2.015 95 A HA -0.193 4.124 4.320 -0.006 0.000 0.219 95 A C 1.964 179.477 177.584 -0.118 0.000 1.163 95 A CA 1.198 53.155 52.037 -0.134 0.000 0.646 95 A CB -0.656 18.234 19.000 -0.183 0.000 0.806 95 A HN 0.459 nan 8.150 nan 0.000 0.448 96 H N -0.582 118.409 119.070 -0.132 0.000 2.462 96 H HA 0.024 4.576 4.556 -0.006 0.000 0.292 96 H C 1.821 177.013 175.328 -0.227 0.000 1.049 96 H CA 0.937 56.874 56.048 -0.185 0.000 1.334 96 H CB -0.078 29.542 29.762 -0.236 0.000 1.404 96 H HN 0.337 nan 8.280 nan 0.000 0.544 97 I N 0.226 120.700 120.570 -0.160 0.000 2.761 97 I HA -0.113 4.053 4.170 -0.006 0.000 0.261 97 I C 2.330 178.403 176.117 -0.073 0.000 1.198 97 I CA 0.668 61.870 61.300 -0.163 0.000 1.482 97 I CB -0.522 37.388 38.000 -0.150 0.000 1.100 97 I HN 0.135 nan 8.210 nan 0.000 0.445 98 R N 0.585 121.054 120.500 -0.052 0.000 2.236 98 R HA -0.072 4.264 4.340 -0.006 0.000 0.208 98 R C 1.848 178.128 176.300 -0.034 0.000 1.036 98 R CA 0.553 56.630 56.100 -0.038 0.000 1.001 98 R CB 0.336 30.614 30.300 -0.036 0.000 0.896 98 R HN 0.406 nan 8.270 nan 0.000 0.464 99 E N 0.138 120.321 120.200 -0.027 0.000 2.011 99 E HA -0.078 4.269 4.350 -0.006 0.000 0.191 99 E C 0.854 177.432 176.600 -0.038 0.000 0.980 99 E CA 0.926 57.313 56.400 -0.021 0.000 0.814 99 E CB -0.170 29.528 29.700 -0.002 0.000 0.775 99 E HN 0.117 nan 8.360 nan 0.000 0.454 100 V N -0.462 119.422 119.914 -0.051 0.000 3.552 100 V HA -0.062 4.055 4.120 -0.006 0.000 0.296 100 V C 0.672 176.730 176.094 -0.059 0.000 1.193 100 V CA 0.739 63.001 62.300 -0.063 0.000 1.314 100 V CB 0.560 32.335 31.823 -0.080 0.000 1.053 100 V HN 0.280 nan 8.190 nan 0.000 0.507 101 A N 1.529 124.308 122.820 -0.068 0.000 2.469 101 A HA 0.879 5.196 4.320 -0.006 0.000 0.245 101 A C 0.753 178.301 177.584 -0.061 0.000 1.221 101 A CA 0.464 52.464 52.037 -0.062 0.000 0.946 101 A CB -0.168 18.792 19.000 -0.066 0.000 1.049 101 A HN 2.296 nan 8.150 nan 0.000 0.529 102 A N -0.551 122.228 122.820 -0.068 0.000 2.601 102 A HA 0.728 5.045 4.320 -0.006 0.000 0.291 102 A C -1.615 175.944 177.584 -0.041 0.000 1.075 102 A CA -0.416 51.590 52.037 -0.052 0.000 0.671 102 A CB 0.643 19.600 19.000 -0.072 0.000 1.277 102 A HN 0.310 nan 8.150 nan 0.000 0.417 103 I N 0.365 120.941 120.570 0.009 0.000 2.499 103 I HA 0.592 4.758 4.170 -0.006 0.000 0.288 103 I C 0.159 176.345 176.117 0.115 0.000 1.048 103 I CA -0.647 60.682 61.300 0.048 0.000 1.062 103 I CB 2.240 40.291 38.000 0.085 0.000 1.238 103 I HN 0.787 nan 8.210 nan 0.000 0.426 104 A N 4.899 127.798 122.820 0.131 0.000 2.511 104 A HA 0.311 4.628 4.320 -0.006 0.000 0.340 104 A C -0.566 177.179 177.584 0.268 0.000 1.396 104 A CA -0.307 51.855 52.037 0.208 0.000 0.887 104 A CB -0.282 18.857 19.000 0.231 0.000 1.145 104 A HN 0.869 nan 8.150 nan 0.000 0.497 105 H N 3.145 122.315 119.070 0.166 0.000 2.911 105 H HA 0.373 4.926 4.556 -0.006 0.000 0.273 105 H C -0.456 174.913 175.328 0.068 0.000 1.157 105 H CA -0.672 55.444 56.048 0.113 0.000 1.402 105 H CB 0.444 30.258 29.762 0.087 0.000 1.463 105 H HN 0.354 nan 8.280 nan 0.000 0.475 106 V N 7.647 127.764 119.914 0.338 0.000 2.509 106 V HA -0.077 4.039 4.120 -0.006 0.000 0.297 106 V C 0.353 176.515 176.094 0.114 0.000 1.014 106 V CA 0.514 62.927 62.300 0.189 0.000 1.127 106 V CB -0.090 31.838 31.823 0.176 0.000 0.925 106 V HN 0.620 nan 8.190 nan 0.000 0.480 107 L N 5.778 126.984 121.223 -0.028 0.000 2.376 107 L HA 0.567 4.903 4.340 -0.006 0.000 0.275 107 L C 0.215 177.084 176.870 -0.001 0.000 0.987 107 L CA -0.623 54.165 54.840 -0.087 0.000 0.828 107 L CB 1.730 43.632 42.059 -0.261 0.000 1.249 107 L HN 0.601 nan 8.230 nan 0.000 0.409 108 R N 2.040 122.572 120.500 0.054 0.000 2.491 108 R HA 0.258 4.595 4.340 -0.006 0.000 0.283 108 R C -0.436 175.939 176.300 0.126 0.000 1.072 108 R CA -0.192 55.988 56.100 0.134 0.000 1.048 108 R CB 0.809 31.206 30.300 0.162 0.000 0.983 108 R HN 0.818 nan 8.270 nan 0.000 0.450 109 C N 6.163 125.570 119.300 0.178 0.000 2.849 109 C HA 0.373 4.830 4.460 -0.006 0.000 0.271 109 C C -0.985 174.169 174.990 0.274 0.000 1.519 109 C CA -0.705 58.391 59.018 0.130 0.000 1.783 109 C CB -1.622 26.127 27.740 0.014 0.000 2.869 109 C HN 0.751 nan 8.230 nan 0.000 0.527 110 F N -2.083 117.864 119.950 -0.006 0.000 2.690 110 F HA 0.576 5.100 4.527 -0.005 0.000 0.311 110 F C -3.004 172.795 175.800 -0.002 0.000 1.111 110 F CA -1.831 56.167 58.000 -0.003 0.000 1.003 110 F CB -0.198 38.800 39.000 -0.003 0.000 1.283 110 F HN -0.196 nan 8.300 nan 0.000 0.442 124 P HA 0.137 nan 4.420 nan 0.000 0.252 124 P C 1.421 178.662 177.300 -0.098 0.000 1.218 124 P CA -0.179 62.888 63.100 -0.055 0.000 0.807 124 P CB 0.686 32.352 31.700 -0.057 0.000 1.072 125 L N 0.503 121.685 121.223 -0.069 0.000 2.549 125 L HA -0.071 4.266 4.340 -0.006 0.000 0.229 125 L C 2.379 179.212 176.870 -0.062 0.000 1.158 125 L CA 1.481 56.276 54.840 -0.075 0.000 0.842 125 L CB -1.146 40.897 42.059 -0.027 0.000 0.952 125 L HN -0.064 nan 8.230 nan 0.000 0.452 126 E N -0.224 119.949 120.200 -0.045 0.000 2.008 126 E HA -0.179 4.167 4.350 -0.006 0.000 0.191 126 E C 1.681 178.275 176.600 -0.010 0.000 0.986 126 E CA 1.442 57.828 56.400 -0.024 0.000 0.807 126 E CB -0.016 29.675 29.700 -0.015 0.000 0.766 126 E HN 0.402 nan 8.360 nan 0.000 0.450 127 D N 0.431 120.834 120.400 0.005 0.000 2.190 127 D HA -0.225 4.412 4.640 -0.006 0.000 0.200 127 D C 1.687 178.095 176.300 0.180 0.000 0.992 127 D CA 1.432 55.483 54.000 0.085 0.000 0.854 127 D CB -0.553 40.352 40.800 0.174 0.000 0.936 127 D HN 0.314 nan 8.370 nan 0.000 0.462 128 A N 0.993 123.827 122.820 0.023 0.000 1.873 128 A HA -0.206 4.111 4.320 -0.006 0.000 0.215 128 A C 2.114 179.725 177.584 0.046 0.000 1.186 128 A CA 1.394 53.414 52.037 -0.028 0.000 0.616 128 A CB -0.524 18.314 19.000 -0.270 0.000 0.823 128 A HN 0.157 nan 8.150 nan 0.000 0.442 129 E N -0.316 119.891 120.200 0.011 0.000 2.110 129 E HA -0.120 4.227 4.350 -0.006 0.000 0.193 129 E C 2.040 178.646 176.600 0.010 0.000 0.988 129 E CA 1.216 57.624 56.400 0.014 0.000 0.804 129 E CB -0.263 29.437 29.700 -0.000 0.000 0.745 129 E HN 0.424 nan 8.360 nan 0.000 0.458 130 V N 0.913 120.830 119.914 0.005 0.000 2.216 130 V HA -0.264 3.852 4.120 -0.006 0.000 0.242 130 V C 2.429 178.501 176.094 -0.037 0.000 1.042 130 V CA 1.711 63.995 62.300 -0.027 0.000 0.991 130 V CB -0.623 31.175 31.823 -0.042 0.000 0.633 130 V HN 0.116 nan 8.190 nan 0.000 0.449 131 V N -0.320 119.579 119.914 -0.025 0.000 2.453 131 V HA -0.248 3.869 4.120 -0.006 0.000 0.252 131 V C 2.463 178.583 176.094 0.043 0.000 1.068 131 V CA 2.003 64.283 62.300 -0.032 0.000 1.070 131 V CB -0.696 31.133 31.823 0.010 0.000 0.664 131 V HN 0.560 nan 8.190 nan 0.000 0.461 132 E N -0.170 120.074 120.200 0.072 0.000 2.371 132 E HA -0.079 4.268 4.350 -0.006 0.000 0.194 132 E C 2.251 178.872 176.600 0.035 0.000 1.012 132 E CA 1.034 57.480 56.400 0.077 0.000 0.860 132 E CB 0.119 29.878 29.700 0.098 0.000 0.811 132 E HN 0.651 nan 8.360 nan 0.000 0.502 133 T N 0.878 115.439 114.554 0.012 0.000 2.852 133 T HA -0.054 4.293 4.350 -0.006 0.000 0.256 133 T C 1.546 176.239 174.700 -0.011 0.000 1.038 133 T CA 0.449 62.545 62.100 -0.006 0.000 1.141 133 T CB 0.056 68.915 68.868 -0.015 0.000 0.869 133 T HN 0.056 nan 8.240 nan 0.000 0.439 134 E N 1.340 121.525 120.200 -0.026 0.000 2.086 134 E HA -0.127 4.219 4.350 -0.006 0.000 0.200 134 E C 2.235 178.839 176.600 0.007 0.000 1.012 134 E CA 1.123 57.504 56.400 -0.033 0.000 0.812 134 E CB -0.501 29.149 29.700 -0.085 0.000 0.743 134 E HN 0.453 nan 8.360 nan 0.000 0.453 135 L N 0.236 121.477 121.223 0.031 0.000 2.027 135 L HA -0.169 4.168 4.340 -0.006 0.000 0.206 135 L C 2.706 179.592 176.870 0.028 0.000 1.074 135 L CA 0.745 55.614 54.840 0.048 0.000 0.745 135 L CB -0.442 41.660 42.059 0.072 0.000 0.898 135 L HN 0.105 nan 8.230 nan 0.000 0.433 136 L N -0.555 120.677 121.223 0.015 0.000 2.042 136 L HA -0.264 4.072 4.340 -0.006 0.000 0.210 136 L C 2.507 179.375 176.870 -0.003 0.000 1.076 136 L CA 1.350 56.187 54.840 -0.004 0.000 0.749 136 L CB -0.381 41.667 42.059 -0.019 0.000 0.893 136 L HN 0.286 nan 8.230 nan 0.000 0.432 137 L N -0.947 120.276 121.223 0.001 0.000 2.044 137 L HA -0.144 4.192 4.340 -0.006 0.000 0.205 137 L C 2.862 179.743 176.870 0.019 0.000 1.075 137 L CA 1.041 55.885 54.840 0.007 0.000 0.747 137 L CB -0.658 41.401 42.059 0.000 0.000 0.903 137 L HN 0.207 nan 8.230 nan 0.000 0.435 138 A N 0.171 123.003 122.820 0.020 0.000 1.883 138 A HA -0.277 4.039 4.320 -0.006 0.000 0.217 138 A C 1.867 179.467 177.584 0.028 0.000 1.186 138 A CA 2.359 54.410 52.037 0.023 0.000 0.624 138 A CB -0.678 18.338 19.000 0.027 0.000 0.822 138 A HN 0.375 nan 8.150 nan 0.000 0.444 139 D N -0.137 120.279 120.400 0.028 0.000 2.097 139 D HA -0.096 4.541 4.640 -0.006 0.000 0.195 139 D C 1.923 178.263 176.300 0.067 0.000 0.989 139 D CA 0.905 54.926 54.000 0.034 0.000 0.827 139 D CB -0.326 40.489 40.800 0.025 0.000 0.966 139 D HN 0.403 nan 8.370 nan 0.000 0.456 140 L N 0.509 121.770 121.223 0.063 0.000 2.013 140 L HA -0.238 4.099 4.340 -0.006 0.000 0.212 140 L C 2.438 179.401 176.870 0.155 0.000 1.073 140 L CA 1.354 56.266 54.840 0.119 0.000 0.753 140 L CB -0.504 41.590 42.059 0.058 0.000 0.890 140 L HN 0.042 nan 8.230 nan 0.000 0.432 141 A N -0.511 122.362 122.820 0.088 0.000 1.908 141 A HA -0.219 4.097 4.320 -0.006 0.000 0.218 141 A C 2.299 179.920 177.584 0.062 0.000 1.181 141 A CA 2.413 54.491 52.037 0.068 0.000 0.627 141 A CB -0.959 18.065 19.000 0.039 0.000 0.818 141 A HN 0.432 nan 8.150 nan 0.000 0.445 142 T N 0.307 114.895 114.554 0.058 0.000 2.833 142 T HA -0.078 4.269 4.350 -0.006 0.000 0.269 142 T C 1.711 176.460 174.700 0.081 0.000 1.054 142 T CA 1.589 63.718 62.100 0.048 0.000 1.135 142 T CB -0.330 68.552 68.868 0.024 0.000 0.869 142 T HN 0.339 nan 8.240 nan 0.000 0.466 143 L N 0.571 121.872 121.223 0.129 0.000 2.068 143 L HA 0.057 4.393 4.340 -0.006 0.000 0.204 143 L C 2.625 179.526 176.870 0.051 0.000 1.076 143 L CA 1.245 56.184 54.840 0.166 0.000 0.753 143 L CB -0.528 41.704 42.059 0.288 0.000 0.910 143 L HN 0.173 nan 8.230 nan 0.000 0.439 144 E N -0.002 120.215 120.200 0.028 0.000 2.130 144 E HA -0.237 4.110 4.350 -0.006 0.000 0.196 144 E C 2.347 178.913 176.600 -0.057 0.000 0.998 144 E CA 1.157 57.501 56.400 -0.093 0.000 0.806 144 E CB -0.066 29.617 29.700 -0.028 0.000 0.738 144 E HN 0.411 nan 8.360 nan 0.000 0.459 145 R N 0.273 120.770 120.500 -0.005 0.000 2.057 145 R HA 0.015 4.352 4.340 -0.006 0.000 0.229 145 R C 2.396 178.701 176.300 0.007 0.000 1.136 145 R CA 0.429 56.528 56.100 -0.002 0.000 0.952 145 R CB -0.280 30.026 30.300 0.010 0.000 0.848 145 R HN 0.004 nan 8.270 nan 0.000 0.430 146 R N 1.476 121.999 120.500 0.039 0.000 2.097 146 R HA -0.077 4.260 4.340 -0.006 0.000 0.236 146 R C 2.359 178.684 176.300 0.042 0.000 1.135 146 R CA 1.258 57.404 56.100 0.076 0.000 0.934 146 R CB -1.123 29.286 30.300 0.181 0.000 0.846 146 R HN 0.250 nan 8.270 nan 0.000 0.431 147 L N 0.926 122.154 121.223 0.007 0.000 2.137 147 L HA -0.236 4.101 4.340 -0.006 0.000 0.213 147 L C 2.599 179.426 176.870 -0.071 0.000 1.085 147 L CA 1.511 56.312 54.840 -0.066 0.000 0.760 147 L CB -0.275 41.689 42.059 -0.157 0.000 0.893 147 L HN 0.344 nan 8.230 nan 0.000 0.434 148 E N 0.203 120.368 120.200 -0.059 0.000 2.011 148 E HA -0.239 4.108 4.350 -0.006 0.000 0.191 148 E C 2.241 178.824 176.600 -0.028 0.000 0.979 148 E CA 0.958 57.328 56.400 -0.050 0.000 0.822 148 E CB -0.103 29.571 29.700 -0.043 0.000 0.782 148 E HN 0.273 nan 8.360 nan 0.000 0.459 149 R N 0.535 121.027 120.500 -0.013 0.000 2.113 149 R HA -0.162 4.174 4.340 -0.006 0.000 0.244 149 R C 2.648 178.947 176.300 -0.002 0.000 1.142 149 R CA 1.704 57.802 56.100 -0.003 0.000 0.953 149 R CB -0.469 29.835 30.300 0.007 0.000 0.860 149 R HN 0.289 nan 8.270 nan 0.000 0.438 150 L N 0.308 121.533 121.223 0.003 0.000 1.976 150 L HA -0.221 4.115 4.340 -0.006 0.000 0.209 150 L C 2.480 179.337 176.870 -0.023 0.000 1.071 150 L CA 1.736 56.576 54.840 -0.001 0.000 0.746 150 L CB -0.519 41.543 42.059 0.004 0.000 0.890 150 L HN 0.286 nan 8.230 nan 0.000 0.432 151 R N -0.089 120.387 120.500 -0.040 0.000 2.198 151 R HA -0.277 4.059 4.340 -0.006 0.000 0.258 151 R C 2.342 178.622 176.300 -0.032 0.000 1.173 151 R CA 1.983 58.056 56.100 -0.046 0.000 0.991 151 R CB -0.133 30.133 30.300 -0.056 0.000 0.879 151 R HN 0.231 nan 8.270 nan 0.000 0.460 152 K N 0.678 121.063 120.400 -0.024 0.000 2.166 152 K HA -0.084 4.233 4.320 -0.006 0.000 0.201 152 K C 1.500 178.092 176.600 -0.013 0.000 1.052 152 K CA 1.451 57.727 56.287 -0.018 0.000 0.969 152 K CB 0.141 32.632 32.500 -0.015 0.000 0.761 152 K HN 0.313 nan 8.250 nan 0.000 0.459 153 E N 0.546 120.740 120.200 -0.010 0.000 2.077 153 E HA -0.143 4.204 4.350 -0.006 0.000 0.193 153 E C 1.921 178.516 176.600 -0.009 0.000 0.989 153 E CA 1.218 57.615 56.400 -0.006 0.000 0.800 153 E CB -0.196 29.505 29.700 0.001 0.000 0.746 153 E HN 0.358 nan 8.360 nan 0.000 0.452 154 A N 1.058 123.868 122.820 -0.016 0.000 2.042 154 A HA -0.263 4.054 4.320 -0.006 0.000 0.222 154 A C 2.061 179.635 177.584 -0.017 0.000 1.167 154 A CA 1.739 53.763 52.037 -0.021 0.000 0.649 154 A CB -0.296 18.684 19.000 -0.033 0.000 0.809 154 A HN -0.004 nan 8.150 nan 0.000 0.457 155 R N -1.006 119.485 120.500 -0.015 0.000 2.062 155 R HA 0.320 4.656 4.340 -0.006 0.000 0.218 155 R C 2.138 178.432 176.300 -0.009 0.000 1.161 155 R CA 1.202 57.294 56.100 -0.013 0.000 0.994 155 R CB -0.908 29.384 30.300 -0.014 0.000 0.888 155 R HN 0.329 nan 8.270 nan 0.000 0.442 156 A N 0.261 123.076 122.820 -0.008 0.000 2.277 156 A HA -0.034 4.282 4.320 -0.006 0.000 0.208 156 A C -0.290 177.291 177.584 -0.005 0.000 1.202 156 A CA 0.975 53.009 52.037 -0.006 0.000 0.762 156 A CB -0.464 18.533 19.000 -0.005 0.000 0.770 156 A HN 0.258 nan 8.150 nan 0.000 0.487 157 D N -1.926 118.471 120.400 -0.005 0.000 2.891 157 D HA 0.290 4.926 4.640 -0.006 0.000 0.224 157 D C 1.005 177.302 176.300 -0.006 0.000 1.321 157 D CA -0.487 53.511 54.000 -0.004 0.000 0.929 157 D CB 1.159 41.958 40.800 -0.002 0.000 1.551 157 D HN 0.147 nan 8.370 nan 0.000 0.574 158 R N 2.773 123.271 120.500 -0.005 0.000 2.073 158 R HA -0.086 4.250 4.340 -0.006 0.000 0.234 158 R C 1.338 177.634 176.300 -0.006 0.000 1.134 158 R CA 1.447 57.543 56.100 -0.006 0.000 0.952 158 R CB -0.430 29.868 30.300 -0.004 0.000 0.850 158 R HN 0.238 nan 8.270 nan 0.000 0.433 159 E N 0.393 120.591 120.200 -0.004 0.000 2.516 159 E HA 0.005 4.351 4.350 -0.006 0.000 0.199 159 E C 0.959 177.556 176.600 -0.005 0.000 1.069 159 E CA 0.313 56.711 56.400 -0.003 0.000 0.876 159 E CB 0.010 29.709 29.700 -0.000 0.000 0.843 159 E HN 0.235 nan 8.360 nan 0.000 0.530 160 R N -0.157 120.338 120.500 -0.007 0.000 2.323 160 R HA 0.009 4.346 4.340 -0.006 0.000 0.198 160 R C 1.273 177.558 176.300 -0.025 0.000 0.988 160 R CA 0.074 56.167 56.100 -0.011 0.000 1.041 160 R CB -0.222 30.072 30.300 -0.009 0.000 0.926 160 R HN 0.224 nan 8.270 nan 0.000 0.476 161 L N 1.000 122.210 121.223 -0.022 0.000 1.989 161 L HA -0.097 4.240 4.340 -0.006 0.000 0.211 161 L C -0.665 176.184 176.870 -0.035 0.000 1.071 161 L CA 2.031 56.854 54.840 -0.028 0.000 0.749 161 L CB -1.720 40.328 42.059 -0.019 0.000 0.890 161 L HN 0.046 nan 8.230 nan 0.000 0.431 162 P HA -0.185 nan 4.420 nan 0.000 0.218 162 P C 1.816 179.093 177.300 -0.039 0.000 1.146 162 P CA 1.033 64.121 63.100 -0.020 0.000 0.813 162 P CB 0.115 31.811 31.700 -0.007 0.000 0.778 163 L N -1.141 120.047 121.223 -0.058 0.000 2.071 163 L HA -0.004 4.333 4.340 -0.006 0.000 0.201 163 L C 2.132 178.856 176.870 -0.242 0.000 1.076 163 L CA 1.526 56.295 54.840 -0.119 0.000 0.755 163 L CB -1.785 40.236 42.059 -0.063 0.000 0.915 163 L HN -0.116 nan 8.230 nan 0.000 0.445 164 L N 0.306 121.425 121.223 -0.172 0.000 1.978 164 L HA -0.272 4.064 4.340 -0.006 0.000 0.218 164 L C 2.447 179.224 176.870 -0.155 0.000 1.075 164 L CA 2.023 56.758 54.840 -0.175 0.000 0.767 164 L CB -0.797 41.203 42.059 -0.098 0.000 0.890 164 L HN 0.427 nan 8.230 nan 0.000 0.434 165 E N -0.508 119.638 120.200 -0.090 0.000 2.086 165 E HA -0.340 4.007 4.350 -0.006 0.000 0.205 165 E C 2.095 178.674 176.600 -0.035 0.000 1.027 165 E CA 1.529 57.904 56.400 -0.043 0.000 0.830 165 E CB -0.473 29.216 29.700 -0.018 0.000 0.751 165 E HN 0.709 nan 8.360 nan 0.000 0.456 166 A N 1.404 124.181 122.820 -0.071 0.000 1.877 166 A HA -0.089 4.227 4.320 -0.006 0.000 0.216 166 A C 2.417 179.892 177.584 -0.182 0.000 1.186 166 A CA 1.789 53.811 52.037 -0.025 0.000 0.620 166 A CB -0.719 18.276 19.000 -0.009 0.000 0.822 166 A HN 0.306 nan 8.150 nan 0.000 0.443 167 A N -0.483 122.033 122.820 -0.507 0.000 1.865 167 A HA -0.179 4.138 4.320 -0.006 0.000 0.217 167 A C 1.982 179.481 177.584 -0.143 0.000 1.191 167 A CA 1.781 53.496 52.037 -0.536 0.000 0.623 167 A CB -0.594 17.969 19.000 -0.729 0.000 0.826 167 A HN 0.469 nan 8.150 nan 0.000 0.444 168 E N -0.575 119.560 120.200 -0.107 0.000 2.026 168 E HA -0.226 4.120 4.350 -0.006 0.000 0.206 168 E C 2.237 178.879 176.600 0.070 0.000 1.028 168 E CA 1.566 57.967 56.400 0.002 0.000 0.845 168 E CB -1.084 28.610 29.700 -0.010 0.000 0.772 168 E HN 0.545 nan 8.360 nan 0.000 0.462 169 G N 1.353 110.190 108.800 0.062 0.000 2.505 169 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.220 169 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.220 169 G C 1.736 176.621 174.900 -0.026 0.000 1.145 169 G CA 0.835 46.020 45.100 0.142 0.000 0.761 169 G HN 0.205 nan 8.290 nan 0.000 0.571 170 L N -1.135 119.946 121.223 -0.236 0.000 2.201 170 L HA -0.023 4.313 4.340 -0.006 0.000 0.212 170 L C 2.513 179.292 176.870 -0.152 0.000 1.105 170 L CA 0.770 55.296 54.840 -0.524 0.000 0.775 170 L CB -0.253 41.623 42.059 -0.307 0.000 0.913 170 L HN 0.330 nan 8.230 nan 0.000 0.440 171 Y N 0.328 120.568 120.300 -0.100 0.000 2.109 171 Y HA -0.236 4.311 4.550 -0.006 0.000 0.285 171 Y C 2.404 178.291 175.900 -0.022 0.000 1.131 171 Y CA 1.864 59.940 58.100 -0.040 0.000 1.121 171 Y CB -0.522 37.923 38.460 -0.024 0.000 0.987 171 Y HN -0.125 nan 8.280 nan 0.000 0.495 172 V N 0.138 120.039 119.914 -0.022 0.000 2.380 172 V HA -0.357 3.760 4.120 -0.006 0.000 0.251 172 V C 2.221 178.279 176.094 -0.059 0.000 1.063 172 V CA 2.436 64.709 62.300 -0.046 0.000 1.055 172 V CB -1.226 30.641 31.823 0.074 0.000 0.657 172 V HN 0.527 nan 8.190 nan 0.000 0.455 173 H N 0.025 119.028 119.070 -0.112 0.000 2.326 173 H HA -0.091 4.461 4.556 -0.006 0.000 0.301 173 H C 1.952 177.206 175.328 -0.123 0.000 1.081 173 H CA 1.873 57.874 56.048 -0.079 0.000 1.334 173 H CB -0.155 29.519 29.762 -0.147 0.000 1.385 173 H HN 0.308 nan 8.280 nan 0.000 0.504 174 L N 0.160 121.253 121.223 -0.217 0.000 2.156 174 L HA -0.134 4.203 4.340 -0.006 0.000 0.208 174 L C 2.499 179.201 176.870 -0.279 0.000 1.095 174 L CA 0.971 55.663 54.840 -0.246 0.000 0.770 174 L CB -0.411 41.553 42.059 -0.159 0.000 0.914 174 L HN 0.298 nan 8.230 nan 0.000 0.439 175 Q N 0.275 119.857 119.800 -0.364 0.000 2.152 175 Q HA -0.243 4.093 4.340 -0.006 0.000 0.206 175 Q C 1.923 177.802 176.000 -0.201 0.000 0.985 175 Q CA 1.554 57.162 55.803 -0.325 0.000 0.863 175 Q CB -0.272 28.231 28.738 -0.391 0.000 0.904 175 Q HN 0.612 nan 8.270 nan 0.000 0.422 176 E N -0.790 119.295 120.200 -0.191 0.000 2.515 176 E HA 0.043 4.389 4.350 -0.006 0.000 0.201 176 E C 0.769 177.276 176.600 -0.154 0.000 1.071 176 E CA 0.393 56.706 56.400 -0.146 0.000 0.880 176 E CB -0.063 29.559 29.700 -0.131 0.000 0.828 176 E HN 0.487 nan 8.360 nan 0.000 0.540 177 G N 1.894 110.584 108.800 -0.183 0.000 2.137 177 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.237 177 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.237 177 G C -0.149 174.657 174.900 -0.156 0.000 1.002 177 G CA 0.074 45.090 45.100 -0.139 0.000 0.702 177 G HN 0.168 nan 8.290 nan 0.000 0.515 178 K N 0.757 120.978 120.400 -0.299 0.000 2.159 178 K HA 0.505 4.822 4.320 -0.006 0.000 0.266 178 K C -2.440 174.037 176.600 -0.205 0.000 0.975 178 K CA -2.167 53.931 56.287 -0.314 0.000 0.865 178 K CB 1.698 33.795 32.500 -0.672 0.000 1.087 178 K HN -0.010 nan 8.250 nan 0.000 0.446 179 P HA -0.063 nan 4.420 nan 0.000 0.267 179 P C -0.179 177.246 177.300 0.208 0.000 1.200 179 P CA 0.112 63.266 63.100 0.091 0.000 0.772 179 P CB 0.698 32.459 31.700 0.101 0.000 0.855 180 A N 3.584 126.491 122.820 0.146 0.000 2.209 180 A HA -0.156 4.161 4.320 -0.006 0.000 0.212 180 A C 1.986 179.656 177.584 0.144 0.000 1.158 180 A CA 0.906 53.028 52.037 0.142 0.000 0.742 180 A CB -0.883 18.149 19.000 0.054 0.000 0.790 180 A HN 0.650 nan 8.150 nan 0.000 0.472 181 R N -0.367 120.213 120.500 0.132 0.000 2.093 181 R HA -0.061 4.275 4.340 -0.006 0.000 0.224 181 R C 1.503 177.874 176.300 0.117 0.000 1.101 181 R CA 1.756 57.917 56.100 0.102 0.000 0.979 181 R CB -1.221 29.120 30.300 0.068 0.000 0.877 181 R HN 0.345 nan 8.270 nan 0.000 0.441 182 T N -0.900 113.755 114.554 0.167 0.000 3.393 182 T HA 0.110 4.457 4.350 -0.006 0.000 0.248 182 T C -0.478 174.286 174.700 0.107 0.000 0.992 182 T CA -0.684 61.502 62.100 0.144 0.000 0.929 182 T CB -0.577 68.391 68.868 0.167 0.000 1.065 182 T HN 0.202 nan 8.240 nan 0.000 0.597 183 F N 3.886 123.741 119.950 -0.158 0.000 2.404 183 F HA 0.479 5.003 4.527 -0.006 0.000 0.345 183 F C -2.028 173.671 175.800 -0.168 0.000 1.110 183 F CA -3.332 54.458 58.000 -0.350 0.000 1.130 183 F CB 1.050 39.852 39.000 -0.330 0.000 1.129 183 F HN 0.079 nan 8.300 nan 0.000 0.500 184 P HA 0.034 nan 4.420 nan 0.000 0.258 184 P C -2.650 174.416 177.300 -0.391 0.000 1.172 184 P CA -0.670 62.166 63.100 -0.441 0.000 0.762 184 P CB -0.341 31.054 31.700 -0.508 0.000 0.764 185 P HA 0.137 nan 4.420 nan 0.000 0.268 185 P C -0.153 177.096 177.300 -0.085 0.000 1.205 185 P CA 0.242 63.294 63.100 -0.080 0.000 0.771 185 P CB 0.516 32.186 31.700 -0.050 0.000 0.858 186 S N 0.820 116.501 115.700 -0.030 0.000 2.546 186 S HA 0.193 4.660 4.470 -0.006 0.000 0.274 186 S C 0.636 175.241 174.600 0.010 0.000 1.121 186 S CA -0.672 57.514 58.200 -0.023 0.000 0.887 186 S CB 1.346 64.535 63.200 -0.019 0.000 1.094 186 S HN 0.476 nan 8.310 nan 0.000 0.474 187 E N 2.096 122.298 120.200 0.002 0.000 2.510 187 E HA 0.043 4.390 4.350 -0.006 0.000 0.202 187 E C 1.109 177.725 176.600 0.027 0.000 1.072 187 E CA 1.075 57.481 56.400 0.010 0.000 0.883 187 E CB -0.122 29.579 29.700 0.002 0.000 0.818 187 E HN 0.640 nan 8.360 nan 0.000 0.548 188 A N -0.710 122.135 122.820 0.041 0.000 1.988 188 A HA 0.095 4.412 4.320 -0.006 0.000 0.198 188 A C 1.730 179.385 177.584 0.118 0.000 1.507 188 A CA -0.107 51.968 52.037 0.063 0.000 0.901 188 A CB 0.120 19.144 19.000 0.040 0.000 1.007 188 A HN 0.143 nan 8.150 nan 0.000 0.502 189 V N 0.721 120.715 119.914 0.133 0.000 3.437 189 V HA -0.095 4.021 4.120 -0.006 0.000 0.276 189 V C 1.923 178.142 176.094 0.208 0.000 1.233 189 V CA 1.657 64.092 62.300 0.224 0.000 1.205 189 V CB -0.996 30.974 31.823 0.246 0.000 0.893 189 V HN 0.640 nan 8.190 nan 0.000 0.562 190 A N -0.996 121.911 122.820 0.146 0.000 2.242 190 A HA 0.199 4.516 4.320 -0.006 0.000 0.205 190 A C 2.170 179.808 177.584 0.089 0.000 1.353 190 A CA -0.126 51.968 52.037 0.096 0.000 1.005 190 A CB 0.061 19.093 19.000 0.053 0.000 1.127 190 A HN 0.348 nan 8.150 nan 0.000 0.498 191 R N -1.336 119.231 120.500 0.112 0.000 2.115 191 R HA -0.028 4.309 4.340 -0.006 0.000 0.230 191 R C 1.753 178.154 176.300 0.168 0.000 1.111 191 R CA 1.470 57.632 56.100 0.103 0.000 0.976 191 R CB -0.306 30.051 30.300 0.095 0.000 0.870 191 R HN 0.518 nan 8.270 nan 0.000 0.445 192 F N 1.592 121.554 119.950 0.020 0.000 2.053 192 F HA -0.066 4.457 4.527 -0.006 0.000 0.292 192 F C 1.944 177.753 175.800 0.014 0.000 1.125 192 F CA 1.193 59.204 58.000 0.019 0.000 1.193 192 F CB -0.659 38.358 39.000 0.029 0.000 0.996 192 F HN -0.162 nan 8.300 nan 0.000 0.470 193 L N 0.234 121.405 121.223 -0.087 0.000 2.263 193 L HA -0.269 4.067 4.340 -0.006 0.000 0.216 193 L C 2.429 179.196 176.870 -0.172 0.000 1.111 193 L CA 1.624 56.334 54.840 -0.218 0.000 0.773 193 L CB -0.763 41.267 42.059 -0.048 0.000 0.906 193 L HN 0.245 nan 8.230 nan 0.000 0.439 194 K N 0.253 120.598 120.400 -0.092 0.000 2.098 194 K HA -0.154 4.163 4.320 -0.006 0.000 0.203 194 K C 2.074 178.626 176.600 -0.081 0.000 1.051 194 K CA 0.801 57.049 56.287 -0.065 0.000 0.957 194 K CB 0.168 32.654 32.500 -0.023 0.000 0.738 194 K HN 0.220 nan 8.250 nan 0.000 0.447 195 E N -0.336 119.816 120.200 -0.080 0.000 2.208 195 E HA -0.055 4.291 4.350 -0.006 0.000 0.193 195 E C -0.506 176.010 176.600 -0.140 0.000 0.988 195 E CA 0.850 57.213 56.400 -0.062 0.000 0.828 195 E CB 0.471 30.184 29.700 0.022 0.000 0.763 195 E HN 0.015 nan 8.360 nan 0.000 0.478 196 T N 2.855 117.222 114.554 -0.312 0.000 3.135 196 T HA 0.280 4.627 4.350 -0.006 0.000 0.357 196 T C -2.726 171.747 174.700 -0.378 0.000 1.112 196 T CA -1.195 60.678 62.100 -0.378 0.000 1.290 196 T CB 1.641 70.154 68.868 -0.591 0.000 1.018 196 T HN -0.012 nan 8.240 nan 0.000 0.527 197 P HA 0.177 nan 4.420 nan 0.000 0.264 197 P C -0.565 176.651 177.300 -0.139 0.000 1.193 197 P CA -0.151 62.855 63.100 -0.156 0.000 0.763 197 P CB 0.541 32.183 31.700 -0.097 0.000 0.810 198 L N 3.704 124.859 121.223 -0.114 0.000 2.325 198 L HA 0.298 4.635 4.340 -0.006 0.000 0.278 198 L C 1.686 178.538 176.870 -0.029 0.000 1.023 198 L CA -0.802 53.999 54.840 -0.065 0.000 0.811 198 L CB 1.414 43.443 42.059 -0.050 0.000 1.249 198 L HN 0.339 nan 8.230 nan 0.000 0.431 199 L N 1.001 122.220 121.223 -0.008 0.000 2.201 199 L HA -0.124 4.213 4.340 -0.006 0.000 0.212 199 L C 2.276 179.161 176.870 0.024 0.000 1.105 199 L CA 1.526 56.372 54.840 0.009 0.000 0.775 199 L CB -0.594 41.483 42.059 0.029 0.000 0.913 199 L HN 0.850 nan 8.230 nan 0.000 0.440 200 T N -3.126 111.445 114.554 0.029 0.000 3.085 200 T HA 0.061 4.407 4.350 -0.006 0.000 0.263 200 T C 1.811 176.538 174.700 0.045 0.000 1.127 200 T CA 0.636 62.764 62.100 0.046 0.000 1.103 200 T CB -0.045 68.854 68.868 0.051 0.000 0.921 200 T HN 0.280 nan 8.240 nan 0.000 0.510 201 A N 1.431 124.268 122.820 0.027 0.000 2.172 201 A HA 0.114 4.430 4.320 -0.006 0.000 0.216 201 A C 1.139 178.733 177.584 0.016 0.000 1.154 201 A CA 0.318 52.371 52.037 0.026 0.000 0.701 201 A CB -0.403 18.599 19.000 0.003 0.000 0.789 201 A HN 0.530 nan 8.150 nan 0.000 0.465 202 K N 0.487 120.895 120.400 0.014 0.000 2.237 202 K HA 0.329 4.646 4.320 -0.006 0.000 0.270 202 K C -2.797 173.812 176.600 0.015 0.000 1.015 202 K CA -1.776 54.514 56.287 0.005 0.000 0.949 202 K CB 0.231 32.732 32.500 0.002 0.000 0.976 202 K HN 0.010 nan 8.250 nan 0.000 0.472 203 P HA 0.099 nan 4.420 nan 0.000 0.280 203 P C -1.026 176.287 177.300 0.022 0.000 1.244 203 P CA -0.363 62.740 63.100 0.004 0.000 0.784 203 P CB 0.881 32.572 31.700 -0.014 0.000 0.913 204 V N 5.038 124.968 119.914 0.026 0.000 2.547 204 V HA 0.471 4.588 4.120 -0.006 0.000 0.299 204 V C 0.252 176.359 176.094 0.020 0.000 1.040 204 V CA -0.465 61.874 62.300 0.065 0.000 0.913 204 V CB 1.470 33.352 31.823 0.097 0.000 0.992 204 V HN 0.387 nan 8.190 nan 0.000 0.449 205 I N 3.761 124.403 120.570 0.121 0.000 2.499 205 I HA 0.378 4.545 4.170 -0.006 0.000 0.288 205 I C -1.069 175.258 176.117 0.350 0.000 1.048 205 I CA -0.495 60.881 61.300 0.127 0.000 1.062 205 I CB 2.027 40.107 38.000 0.132 0.000 1.238 205 I HN 0.574 nan 8.210 nan 0.000 0.426 206 Y N 5.486 125.810 120.300 0.040 0.000 2.691 206 Y HA 0.196 4.742 4.550 -0.006 0.000 0.338 206 Y C 0.688 176.599 175.900 0.018 0.000 1.148 206 Y CA -0.977 57.127 58.100 0.007 0.000 1.430 206 Y CB 0.909 39.353 38.460 -0.025 0.000 1.303 206 Y HN 0.316 nan 8.280 nan 0.000 0.499 207 V N 3.458 123.493 119.914 0.201 0.000 1.907 207 V HA -0.060 4.056 4.120 -0.006 0.000 0.245 207 V C 0.995 177.132 176.094 0.071 0.000 1.731 207 V CA -0.196 62.184 62.300 0.133 0.000 1.661 207 V CB -1.532 30.386 31.823 0.157 0.000 1.567 207 V HN 0.706 nan 8.190 nan 0.000 0.502 208 A N 3.098 125.952 122.820 0.056 0.000 2.522 208 A HA 0.202 4.518 4.320 -0.006 0.000 0.256 208 A C 0.653 178.222 177.584 -0.025 0.000 1.086 208 A CA 0.056 52.097 52.037 0.007 0.000 0.763 208 A CB -0.104 18.904 19.000 0.014 0.000 1.024 208 A HN 0.658 nan 8.150 nan 0.000 0.502 209 N N 2.149 120.824 118.700 -0.041 0.000 2.456 209 N HA 0.515 5.252 4.740 -0.006 0.000 0.288 209 N C -0.505 174.827 175.510 -0.298 0.000 1.059 209 N CA 0.189 53.175 53.050 -0.108 0.000 0.946 209 N CB 1.625 40.105 38.487 -0.012 0.000 1.150 209 N HN 0.787 nan 8.380 nan 0.000 0.479 210 V N 0.069 119.690 119.914 -0.489 0.000 3.165 210 V HA 0.879 4.996 4.120 -0.006 0.000 0.309 210 V C -0.196 175.266 176.094 -1.052 0.000 1.267 210 V CA -1.061 60.756 62.300 -0.806 0.000 1.067 210 V CB 0.736 32.331 31.823 -0.380 0.000 1.082 210 V HN 0.757 nan 8.190 nan 0.000 0.451 211 A N 0.019 122.308 122.820 -0.885 0.000 2.425 211 A HA 0.387 4.704 4.320 -0.006 0.000 0.242 211 A C 0.999 178.454 177.584 -0.215 0.000 1.077 211 A CA 0.566 52.380 52.037 -0.372 0.000 0.781 211 A CB -0.313 18.689 19.000 0.003 0.000 1.020 211 A HN 1.033 nan 8.150 nan 0.000 0.494 212 E N 0.839 120.964 120.200 -0.125 0.000 2.097 212 E HA -0.254 4.092 4.350 -0.006 0.000 0.196 212 E C 1.470 178.041 176.600 -0.048 0.000 1.000 212 E CA 1.624 57.906 56.400 -0.196 0.000 0.804 212 E CB -0.093 29.510 29.700 -0.161 0.000 0.740 212 E HN 0.822 nan 8.360 nan 0.000 0.454 213 E N 1.329 121.559 120.200 0.050 0.000 2.112 213 E HA -0.161 4.186 4.350 -0.006 0.000 0.190 213 E C 1.234 177.855 176.600 0.034 0.000 0.979 213 E CA 1.102 57.556 56.400 0.091 0.000 0.814 213 E CB -0.422 29.333 29.700 0.091 0.000 0.762 213 E HN 0.317 nan 8.360 nan 0.000 0.460 214 D N 1.170 121.561 120.400 -0.015 0.000 2.263 214 D HA 0.000 4.637 4.640 -0.006 0.000 0.208 214 D C 0.664 176.942 176.300 -0.035 0.000 0.971 214 D CA 0.370 54.352 54.000 -0.030 0.000 0.867 214 D CB 0.008 40.767 40.800 -0.068 0.000 0.929 214 D HN 0.067 nan 8.370 nan 0.000 0.492 215 L N 1.367 122.559 121.223 -0.052 0.000 2.492 215 L HA 0.004 4.340 4.340 -0.006 0.000 0.280 215 L C -0.856 176.016 176.870 0.004 0.000 1.240 215 L CA -0.864 53.948 54.840 -0.046 0.000 0.831 215 L CB 0.326 42.338 42.059 -0.078 0.000 1.100 215 L HN 0.033 nan 8.230 nan 0.000 0.505 216 P HA -0.065 nan 4.420 nan 0.000 0.225 216 P C -0.139 177.151 177.300 -0.018 0.000 1.156 216 P CA 1.103 64.199 63.100 -0.006 0.000 0.787 216 P CB 0.300 32.006 31.700 0.011 0.000 0.802 217 D N -2.205 118.186 120.400 -0.016 0.000 2.567 217 D HA 0.243 4.880 4.640 -0.006 0.000 0.268 217 D C 0.537 176.825 176.300 -0.021 0.000 1.448 217 D CA 0.070 54.060 54.000 -0.016 0.000 0.811 217 D CB -0.301 40.497 40.800 -0.003 0.000 1.192 217 D HN 0.032 nan 8.370 nan 0.000 0.488 218 G N 2.523 111.306 108.800 -0.028 0.000 2.370 218 G HA2 -0.374 3.583 3.960 -0.006 0.000 0.293 218 G HA3 -0.374 3.583 3.960 -0.006 0.000 0.293 218 G C 0.124 175.018 174.900 -0.011 0.000 0.992 218 G CA 0.136 45.218 45.100 -0.029 0.000 1.247 218 G HN 0.416 nan 8.290 nan 0.000 0.505 219 R N -0.018 120.480 120.500 -0.003 0.000 2.442 219 R HA 0.484 4.820 4.340 -0.006 0.000 0.291 219 R C 1.633 177.936 176.300 0.005 0.000 1.069 219 R CA 1.088 57.190 56.100 0.003 0.000 1.022 219 R CB 0.082 30.386 30.300 0.006 0.000 0.976 219 R HN 1.477 nan 8.270 nan 0.000 0.443 220 G N 3.103 111.907 108.800 0.007 0.000 2.317 220 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.227 220 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.227 220 G C 0.176 175.082 174.900 0.011 0.000 1.042 220 G CA 0.108 45.214 45.100 0.010 0.000 0.623 220 G HN 0.702 nan 8.290 nan 0.000 0.509 221 N N 2.843 121.548 118.700 0.007 0.000 2.380 221 N HA 0.120 4.856 4.740 -0.006 0.000 0.292 221 N C -0.161 175.356 175.510 0.013 0.000 1.302 221 N CA -0.342 52.714 53.050 0.009 0.000 1.007 221 N CB 0.969 39.456 38.487 -0.001 0.000 1.408 221 N HN 0.290 nan 8.380 nan 0.000 0.487 222 P HA -0.225 nan 4.420 nan 0.000 0.218 222 P C 0.689 177.999 177.300 0.016 0.000 1.150 222 P CA 1.546 64.655 63.100 0.016 0.000 0.841 222 P CB 0.439 32.149 31.700 0.016 0.000 0.784 223 Q N -0.480 119.331 119.800 0.018 0.000 2.062 223 Q HA -0.031 4.306 4.340 -0.006 0.000 0.196 223 Q C 2.328 178.337 176.000 0.014 0.000 0.967 223 Q CA 1.008 56.821 55.803 0.016 0.000 0.832 223 Q CB -0.555 28.195 28.738 0.021 0.000 0.899 223 Q HN 0.112 nan 8.270 nan 0.000 0.442 224 V N 1.949 121.870 119.914 0.012 0.000 3.026 224 V HA -0.195 3.922 4.120 -0.006 0.000 0.265 224 V C 1.802 177.909 176.094 0.021 0.000 1.121 224 V CA 1.507 63.814 62.300 0.012 0.000 1.142 224 V CB -0.582 31.239 31.823 -0.002 0.000 0.730 224 V HN 0.333 nan 8.190 nan 0.000 0.503 225 E N 0.631 120.842 120.200 0.019 0.000 2.112 225 E HA -0.059 4.288 4.350 -0.006 0.000 0.190 225 E C 2.409 179.025 176.600 0.027 0.000 0.979 225 E CA 1.121 57.534 56.400 0.021 0.000 0.814 225 E CB -0.183 29.527 29.700 0.016 0.000 0.762 225 E HN 0.599 nan 8.360 nan 0.000 0.460 226 A N 1.501 124.337 122.820 0.027 0.000 1.877 226 A HA -0.131 4.185 4.320 -0.006 0.000 0.216 226 A C 2.569 180.184 177.584 0.051 0.000 1.186 226 A CA 1.167 53.223 52.037 0.031 0.000 0.620 226 A CB -0.777 18.236 19.000 0.022 0.000 0.822 226 A HN 0.092 nan 8.150 nan 0.000 0.443 227 V N 0.123 120.072 119.914 0.057 0.000 2.332 227 V HA -0.305 3.811 4.120 -0.006 0.000 0.248 227 V C 2.658 178.836 176.094 0.141 0.000 1.055 227 V CA 2.380 64.748 62.300 0.114 0.000 1.038 227 V CB -0.861 31.014 31.823 0.087 0.000 0.651 227 V HN 0.531 nan 8.190 nan 0.000 0.450 228 R N -0.600 119.946 120.500 0.077 0.000 2.092 228 R HA -0.115 4.222 4.340 -0.006 0.000 0.231 228 R C 2.563 178.884 176.300 0.035 0.000 1.119 228 R CA 1.313 57.440 56.100 0.046 0.000 0.970 228 R CB -0.372 29.945 30.300 0.028 0.000 0.864 228 R HN 0.413 nan 8.270 nan 0.000 0.440 229 R N 1.234 121.759 120.500 0.041 0.000 2.080 229 R HA -0.198 4.139 4.340 -0.006 0.000 0.236 229 R C 2.139 178.465 176.300 0.043 0.000 1.137 229 R CA 1.906 58.027 56.100 0.034 0.000 0.943 229 R CB -0.060 30.260 30.300 0.032 0.000 0.846 229 R HN -0.089 nan 8.270 nan 0.000 0.431 230 K N 0.486 120.932 120.400 0.077 0.000 2.057 230 K HA -0.041 4.276 4.320 -0.006 0.000 0.207 230 K C 1.774 178.424 176.600 0.083 0.000 1.049 230 K CA 1.764 58.114 56.287 0.106 0.000 0.931 230 K CB -0.467 32.138 32.500 0.175 0.000 0.714 230 K HN 0.234 nan 8.250 nan 0.000 0.440 231 A N 1.218 124.061 122.820 0.038 0.000 1.892 231 A HA -0.161 4.156 4.320 -0.006 0.000 0.218 231 A C 2.078 179.591 177.584 -0.117 0.000 1.188 231 A CA 1.711 53.625 52.037 -0.205 0.000 0.631 231 A CB -0.798 18.017 19.000 -0.308 0.000 0.822 231 A HN 0.332 nan 8.150 nan 0.000 0.447 232 L N -0.241 120.952 121.223 -0.051 0.000 2.081 232 L HA -0.215 4.121 4.340 -0.006 0.000 0.212 232 L C 2.375 179.238 176.870 -0.012 0.000 1.080 232 L CA 2.338 57.162 54.840 -0.028 0.000 0.754 232 L CB -1.561 40.493 42.059 -0.008 0.000 0.893 232 L HN 0.560 nan 8.230 nan 0.000 0.433 233 E N -0.773 119.429 120.200 0.002 0.000 2.208 233 E HA -0.141 4.206 4.350 -0.006 0.000 0.193 233 E C 1.433 178.046 176.600 0.022 0.000 0.988 233 E CA 0.528 56.940 56.400 0.019 0.000 0.828 233 E CB 0.183 29.900 29.700 0.028 0.000 0.763 233 E HN 0.378 nan 8.360 nan 0.000 0.478 234 E N -0.490 119.712 120.200 0.004 0.000 2.476 234 E HA 0.096 4.443 4.350 -0.006 0.000 0.196 234 E C 0.645 177.231 176.600 -0.023 0.000 1.029 234 E CA 0.348 56.753 56.400 0.009 0.000 0.896 234 E CB 1.020 30.746 29.700 0.043 0.000 1.012 234 E HN 0.292 nan 8.360 nan 0.000 0.475 235 G N 1.447 110.222 108.800 -0.042 0.000 2.225 235 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.264 235 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.264 235 G C 0.163 175.004 174.900 -0.098 0.000 1.060 235 G CA 0.351 45.426 45.100 -0.041 0.000 0.833 235 G HN 0.466 nan 8.290 nan 0.000 0.498 236 A N -0.671 122.030 122.820 -0.199 0.000 2.386 236 A HA 0.840 5.157 4.320 -0.006 0.000 0.311 236 A C -0.024 177.408 177.584 -0.252 0.000 1.068 236 A CA 0.097 51.956 52.037 -0.296 0.000 0.743 236 A CB 1.346 19.941 19.000 -0.676 0.000 1.258 236 A HN 0.725 nan 8.150 nan 0.000 0.429 237 E N 0.892 121.000 120.200 -0.154 0.000 2.373 237 E HA 0.464 4.810 4.350 -0.006 0.000 0.263 237 E C -1.222 175.331 176.600 -0.078 0.000 1.073 237 E CA -0.250 56.102 56.400 -0.081 0.000 0.894 237 E CB 0.950 30.636 29.700 -0.023 0.000 1.008 237 E HN 0.333 nan 8.360 nan 0.000 0.420 238 V N 4.940 124.841 119.914 -0.022 0.000 2.305 238 V HA 0.174 4.291 4.120 -0.006 0.000 0.275 238 V C -0.660 175.465 176.094 0.052 0.000 1.020 238 V CA -0.723 61.600 62.300 0.038 0.000 0.811 238 V CB 1.396 33.246 31.823 0.045 0.000 1.031 238 V HN 0.499 nan 8.190 nan 0.000 0.439 239 V N 5.954 125.911 119.914 0.072 0.000 2.432 239 V HA 0.282 4.399 4.120 -0.006 0.000 0.271 239 V C 0.224 176.343 176.094 0.041 0.000 1.046 239 V CA -0.326 62.007 62.300 0.055 0.000 0.945 239 V CB 1.736 33.601 31.823 0.070 0.000 0.992 239 V HN 0.534 nan 8.190 nan 0.000 0.471 240 V N 7.299 127.221 119.914 0.014 0.000 2.334 240 V HA 0.418 4.535 4.120 -0.006 0.000 0.267 240 V C 0.216 176.287 176.094 -0.038 0.000 1.040 240 V CA 0.017 62.308 62.300 -0.014 0.000 0.866 240 V CB 1.289 33.098 31.823 -0.023 0.000 1.019 240 V HN 0.763 nan 8.190 nan 0.000 0.468 241 V N 2.732 122.614 119.914 -0.052 0.000 3.184 241 V HA 0.960 5.076 4.120 -0.006 0.000 0.308 241 V C -0.143 175.873 176.094 -0.130 0.000 1.243 241 V CA -0.424 61.830 62.300 -0.077 0.000 1.058 241 V CB 2.444 34.237 31.823 -0.051 0.000 1.183 241 V HN 0.846 nan 8.190 nan 0.000 0.471 242 S N -0.509 115.112 115.700 -0.133 0.000 2.423 242 S HA 0.645 5.111 4.470 -0.006 0.000 0.213 242 S C 0.570 175.116 174.600 -0.089 0.000 1.131 242 S CA 0.183 58.287 58.200 -0.160 0.000 1.155 242 S CB 0.789 63.854 63.200 -0.225 0.000 1.202 242 S HN 2.114 nan 8.310 nan 0.000 0.441 243 A N 4.435 127.234 122.820 -0.035 0.000 1.986 243 A HA -0.185 4.132 4.320 -0.006 0.000 0.220 243 A C 2.255 179.835 177.584 -0.007 0.000 1.171 243 A CA 1.853 53.884 52.037 -0.010 0.000 0.640 243 A CB -0.790 18.229 19.000 0.032 0.000 0.811 243 A HN 1.015 nan 8.150 nan 0.000 0.451 244 R N -0.860 119.648 120.500 0.013 0.000 2.080 244 R HA -0.111 4.226 4.340 -0.006 0.000 0.236 244 R C 1.950 178.234 176.300 -0.027 0.000 1.137 244 R CA 1.773 57.883 56.100 0.016 0.000 0.943 244 R CB -0.893 29.440 30.300 0.054 0.000 0.846 244 R HN 0.368 nan 8.270 nan 0.000 0.431 245 L N 1.829 123.006 121.223 -0.076 0.000 2.083 245 L HA -0.074 4.263 4.340 -0.006 0.000 0.209 245 L C 1.832 178.655 176.870 -0.077 0.000 1.083 245 L CA 1.774 56.547 54.840 -0.111 0.000 0.752 245 L CB -0.379 41.544 42.059 -0.227 0.000 0.899 245 L HN 0.220 nan 8.230 nan 0.000 0.433 246 E N -0.344 119.811 120.200 -0.075 0.000 2.409 246 E HA -0.080 4.266 4.350 -0.006 0.000 0.198 246 E C 1.921 178.486 176.600 -0.057 0.000 1.024 246 E CA 0.934 57.293 56.400 -0.069 0.000 0.861 246 E CB -0.138 29.516 29.700 -0.076 0.000 0.788 246 E HN 0.644 nan 8.360 nan 0.000 0.521 247 A N 0.870 123.665 122.820 -0.041 0.000 2.063 247 A HA 0.001 4.317 4.320 -0.006 0.000 0.211 247 A C 1.924 179.495 177.584 -0.022 0.000 1.177 247 A CA 0.157 52.176 52.037 -0.030 0.000 0.759 247 A CB 0.110 19.102 19.000 -0.014 0.000 0.857 247 A HN 0.085 nan 8.150 nan 0.000 0.468 248 E N 0.574 120.763 120.200 -0.018 0.000 1.996 248 E HA -0.199 4.147 4.350 -0.006 0.000 0.197 248 E C 1.759 178.353 176.600 -0.010 0.000 1.002 248 E CA 1.588 57.985 56.400 -0.005 0.000 0.840 248 E CB -0.553 29.151 29.700 0.006 0.000 0.786 248 E HN 0.607 nan 8.360 nan 0.000 0.469 249 L N 0.096 121.312 121.223 -0.012 0.000 2.450 249 L HA -0.067 4.270 4.340 -0.006 0.000 0.225 249 L C 2.224 179.077 176.870 -0.028 0.000 1.145 249 L CA 1.442 56.273 54.840 -0.014 0.000 0.801 249 L CB -0.863 41.187 42.059 -0.014 0.000 0.924 249 L HN 0.013 nan 8.230 nan 0.000 0.447 250 A N 0.231 123.030 122.820 -0.036 0.000 2.148 250 A HA -0.227 4.089 4.320 -0.006 0.000 0.222 250 A C 2.038 179.597 177.584 -0.041 0.000 1.161 250 A CA 2.278 54.286 52.037 -0.048 0.000 0.662 250 A CB -0.411 18.558 19.000 -0.052 0.000 0.799 250 A HN 0.761 nan 8.150 nan 0.000 0.466 251 E N -1.484 118.699 120.200 -0.028 0.000 2.489 251 E HA 0.273 4.619 4.350 -0.006 0.000 0.208 251 E C -0.162 176.428 176.600 -0.017 0.000 0.814 251 E CA -0.502 55.883 56.400 -0.024 0.000 1.348 251 E CB -0.162 29.526 29.700 -0.019 0.000 1.334 251 E HN 0.377 nan 8.360 nan 0.000 0.672 252 L N 4.015 125.231 121.223 -0.011 0.000 2.737 252 L HA -0.050 4.286 4.340 -0.006 0.000 0.279 252 L C 0.321 177.186 176.870 -0.008 0.000 1.200 252 L CA 0.116 54.953 54.840 -0.005 0.000 0.952 252 L CB -0.660 41.400 42.059 0.002 0.000 1.240 252 L HN 0.225 nan 8.230 nan 0.000 0.486 253 S N 2.175 117.870 115.700 -0.007 0.000 2.806 253 S HA -0.130 4.337 4.470 -0.006 0.000 0.334 253 S C 1.482 176.076 174.600 -0.010 0.000 1.226 253 S CA -0.129 58.066 58.200 -0.009 0.000 1.017 253 S CB 0.525 63.721 63.200 -0.008 0.000 0.712 253 S HN 0.839 nan 8.310 nan 0.000 0.491 254 G N 2.150 110.943 108.800 -0.012 0.000 2.679 254 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.217 254 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.217 254 G C 1.087 175.979 174.900 -0.014 0.000 1.267 254 G CA 0.791 45.883 45.100 -0.013 0.000 0.799 254 G HN 0.827 nan 8.290 nan 0.000 0.606 255 E N 0.521 120.711 120.200 -0.017 0.000 2.501 255 E HA -0.084 4.262 4.350 -0.006 0.000 0.203 255 E C 1.940 178.532 176.600 -0.013 0.000 1.072 255 E CA 0.869 57.258 56.400 -0.019 0.000 0.885 255 E CB 0.177 29.865 29.700 -0.021 0.000 0.813 255 E HN 0.752 nan 8.360 nan 0.000 0.556 256 E N 0.177 120.372 120.200 -0.008 0.000 2.175 256 E HA 0.097 4.444 4.350 -0.006 0.000 0.195 256 E C 1.989 178.591 176.600 0.004 0.000 0.934 256 E CA 0.729 57.127 56.400 -0.003 0.000 0.870 256 E CB -0.052 29.648 29.700 -0.001 0.000 0.838 256 E HN 0.103 nan 8.360 nan 0.000 0.474 257 A N 1.624 124.445 122.820 0.002 0.000 1.954 257 A HA -0.363 3.953 4.320 -0.006 0.000 0.222 257 A C 2.103 179.694 177.584 0.012 0.000 1.199 257 A CA 2.332 54.373 52.037 0.007 0.000 0.657 257 A CB -0.799 18.199 19.000 -0.003 0.000 0.823 257 A HN 0.223 nan 8.150 nan 0.000 0.463 258 R N 0.462 120.963 120.500 0.002 0.000 2.171 258 R HA -0.250 4.086 4.340 -0.006 0.000 0.226 258 R C 2.198 178.502 176.300 0.007 0.000 1.113 258 R CA 2.691 58.791 56.100 -0.001 0.000 0.887 258 R CB -0.917 29.375 30.300 -0.012 0.000 0.830 258 R HN 0.753 nan 8.270 nan 0.000 0.432 259 E N -0.141 120.060 120.200 0.002 0.000 2.147 259 E HA -0.261 4.085 4.350 -0.006 0.000 0.199 259 E C 1.828 178.434 176.600 0.011 0.000 1.005 259 E CA 1.800 58.200 56.400 0.000 0.000 0.810 259 E CB -0.542 29.155 29.700 -0.005 0.000 0.736 259 E HN 0.351 nan 8.360 nan 0.000 0.460 260 L N 0.784 122.026 121.223 0.031 0.000 1.971 260 L HA -0.038 4.298 4.340 -0.006 0.000 0.208 260 L C 2.355 179.303 176.870 0.130 0.000 1.083 260 L CA 1.699 56.583 54.840 0.073 0.000 0.753 260 L CB -1.042 41.066 42.059 0.083 0.000 0.893 260 L HN 0.337 nan 8.230 nan 0.000 0.436 261 L N 0.074 121.366 121.223 0.115 0.000 2.058 261 L HA -0.381 3.956 4.340 -0.006 0.000 0.226 261 L C 2.659 179.621 176.870 0.154 0.000 1.089 261 L CA 1.877 56.798 54.840 0.135 0.000 0.799 261 L CB -1.380 40.715 42.059 0.060 0.000 0.900 261 L HN 0.528 nan 8.230 nan 0.000 0.442 262 A N 0.038 122.902 122.820 0.073 0.000 1.883 262 A HA -0.425 3.891 4.320 -0.006 0.000 0.226 262 A C 2.512 180.103 177.584 0.012 0.000 1.512 262 A CA 3.379 55.436 52.037 0.033 0.000 0.738 262 A CB -1.462 17.541 19.000 0.004 0.000 0.848 262 A HN 0.528 nan 8.150 nan 0.000 0.477 263 A N -1.463 121.320 122.820 -0.061 0.000 1.906 263 A HA -0.239 4.078 4.320 -0.006 0.000 0.222 263 A C 1.738 179.184 177.584 -0.231 0.000 1.282 263 A CA 2.214 54.112 52.037 -0.231 0.000 0.675 263 A CB -1.267 17.451 19.000 -0.471 0.000 0.838 263 A HN 0.921 nan 8.150 nan 0.000 0.469 264 Y N 0.107 120.403 120.300 -0.007 0.000 2.627 264 Y HA 0.432 4.978 4.550 -0.006 0.000 0.339 264 Y C 1.543 177.438 175.900 -0.010 0.000 1.137 264 Y CA -0.502 57.593 58.100 -0.009 0.000 1.361 264 Y CB -1.064 37.389 38.460 -0.012 0.000 1.180 264 Y HN 0.488 nan 8.280 nan 0.000 0.512 265 G N 1.425 110.287 108.800 0.104 0.000 2.386 265 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.295 265 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.295 265 G C -0.399 174.543 174.900 0.070 0.000 0.979 265 G CA -0.062 45.077 45.100 0.065 0.000 1.193 265 G HN 0.452 nan 8.290 nan 0.000 0.508 266 L N 0.008 121.280 121.223 0.081 0.000 2.307 266 L HA 0.358 4.694 4.340 -0.006 0.000 0.284 266 L C 1.369 178.261 176.870 0.036 0.000 1.023 266 L CA -1.213 53.661 54.840 0.057 0.000 0.810 266 L CB 1.562 43.661 42.059 0.065 0.000 1.231 266 L HN 0.243 nan 8.230 nan 0.000 0.423 267 Q N 2.204 122.018 119.800 0.023 0.000 2.107 267 Q HA 0.052 4.389 4.340 -0.006 0.000 0.195 267 Q C 0.345 176.353 176.000 0.013 0.000 0.964 267 Q CA 0.896 56.709 55.803 0.018 0.000 0.833 267 Q CB 0.235 28.983 28.738 0.017 0.000 0.910 267 Q HN 0.721 nan 8.270 nan 0.000 0.465 268 E N 0.843 121.047 120.200 0.008 0.000 2.440 268 E HA 0.438 4.785 4.350 -0.006 0.000 0.263 268 E C -0.773 175.821 176.600 -0.010 0.000 0.938 268 E CA -0.764 55.636 56.400 0.001 0.000 0.831 268 E CB 1.331 31.031 29.700 -0.000 0.000 1.456 268 E HN -0.007 nan 8.360 nan 0.000 0.427 269 S N -1.239 114.448 115.700 -0.022 0.000 2.616 269 S HA 0.415 4.881 4.470 -0.006 0.000 0.277 269 S C 1.260 175.833 174.600 -0.045 0.000 1.234 269 S CA -0.195 57.982 58.200 -0.038 0.000 1.028 269 S CB 1.131 64.303 63.200 -0.048 0.000 0.988 269 S HN 0.760 nan 8.310 nan 0.000 0.522 270 G N 1.057 109.824 108.800 -0.055 0.000 2.503 270 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.221 270 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.221 270 G C 1.022 175.889 174.900 -0.057 0.000 1.131 270 G CA 1.191 46.260 45.100 -0.051 0.000 0.756 270 G HN 0.641 nan 8.290 nan 0.000 0.572 271 L N -0.057 121.111 121.223 -0.091 0.000 2.201 271 L HA -0.012 4.325 4.340 -0.006 0.000 0.212 271 L C 2.940 179.754 176.870 -0.093 0.000 1.105 271 L CA 1.039 55.795 54.840 -0.140 0.000 0.775 271 L CB -0.383 41.550 42.059 -0.210 0.000 0.913 271 L HN 0.088 nan 8.230 nan 0.000 0.440 272 Q N 0.020 119.782 119.800 -0.064 0.000 2.084 272 Q HA -0.160 4.176 4.340 -0.006 0.000 0.202 272 Q C 2.478 178.471 176.000 -0.012 0.000 0.978 272 Q CA 1.461 57.239 55.803 -0.041 0.000 0.844 272 Q CB -0.156 28.563 28.738 -0.033 0.000 0.898 272 Q HN 0.446 nan 8.270 nan 0.000 0.426 273 R N 0.403 120.900 120.500 -0.004 0.000 2.070 273 R HA -0.149 4.187 4.340 -0.006 0.000 0.233 273 R C 2.330 178.664 176.300 0.056 0.000 1.137 273 R CA 1.114 57.226 56.100 0.021 0.000 0.945 273 R CB -0.808 29.501 30.300 0.016 0.000 0.845 273 R HN 0.130 nan 8.270 nan 0.000 0.430 274 L N 0.746 122.007 121.223 0.063 0.000 2.051 274 L HA -0.233 4.104 4.340 -0.006 0.000 0.214 274 L C 2.099 179.134 176.870 0.275 0.000 1.076 274 L CA 2.235 57.169 54.840 0.157 0.000 0.758 274 L CB -0.716 41.405 42.059 0.104 0.000 0.890 274 L HN 0.259 nan 8.230 nan 0.000 0.433 275 A N -0.887 122.044 122.820 0.185 0.000 1.897 275 A HA -0.127 4.190 4.320 -0.006 0.000 0.215 275 A C 2.372 180.026 177.584 0.117 0.000 1.181 275 A CA 1.258 53.427 52.037 0.220 0.000 0.620 275 A CB -0.455 18.600 19.000 0.091 0.000 0.821 275 A HN 0.484 nan 8.150 nan 0.000 0.443 276 R N -0.388 120.146 120.500 0.058 0.000 2.152 276 R HA -0.062 4.275 4.340 -0.006 0.000 0.232 276 R C 2.311 178.680 176.300 0.114 0.000 1.117 276 R CA 1.047 57.175 56.100 0.048 0.000 0.981 276 R CB -0.341 29.975 30.300 0.027 0.000 0.870 276 R HN 0.525 nan 8.270 nan 0.000 0.451 277 A N 0.534 123.424 122.820 0.115 0.000 1.898 277 A HA 0.004 4.321 4.320 -0.006 0.000 0.214 277 A C 2.363 180.013 177.584 0.109 0.000 1.183 277 A CA 1.343 53.444 52.037 0.107 0.000 0.622 277 A CB -0.864 18.198 19.000 0.103 0.000 0.824 277 A HN 0.414 nan 8.150 nan 0.000 0.444 278 G N -1.942 106.941 108.800 0.138 0.000 2.462 278 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.220 278 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.220 278 G C 1.470 176.424 174.900 0.089 0.000 1.121 278 G CA 1.252 46.378 45.100 0.043 0.000 0.758 278 G HN 0.476 nan 8.290 nan 0.000 0.559 279 Y N 1.196 121.484 120.300 -0.020 0.000 2.184 279 Y HA 0.043 4.589 4.550 -0.006 0.000 0.290 279 Y C 3.024 178.903 175.900 -0.036 0.000 1.129 279 Y CA 1.111 59.188 58.100 -0.037 0.000 1.144 279 Y CB -0.216 38.227 38.460 -0.028 0.000 0.995 279 Y HN 0.090 nan 8.280 nan 0.000 0.513 280 R N -0.407 120.152 120.500 0.099 0.000 2.091 280 R HA -0.187 4.149 4.340 -0.006 0.000 0.238 280 R C 2.449 178.733 176.300 -0.026 0.000 1.136 280 R CA 1.262 57.372 56.100 0.016 0.000 0.959 280 R CB -0.784 29.539 30.300 0.038 0.000 0.856 280 R HN 0.348 nan 8.270 nan 0.000 0.437 281 A N 1.582 124.396 122.820 -0.010 0.000 1.883 281 A HA -0.131 4.186 4.320 -0.006 0.000 0.217 281 A C 2.083 179.629 177.584 -0.063 0.000 1.186 281 A CA 1.292 53.310 52.037 -0.031 0.000 0.624 281 A CB -0.570 18.415 19.000 -0.025 0.000 0.822 281 A HN 0.202 nan 8.150 nan 0.000 0.444 282 L N -0.979 120.192 121.223 -0.086 0.000 2.610 282 L HA 0.008 4.344 4.340 -0.006 0.000 0.232 282 L C 0.528 177.305 176.870 -0.155 0.000 1.149 282 L CA 0.699 55.468 54.840 -0.118 0.000 0.872 282 L CB -0.727 41.257 42.059 -0.125 0.000 0.992 282 L HN 0.518 nan 8.230 nan 0.000 0.447 283 D N 0.985 121.289 120.400 -0.160 0.000 2.716 283 D HA -0.188 4.449 4.640 -0.006 0.000 0.239 283 D C -0.552 175.596 176.300 -0.253 0.000 1.125 283 D CA 0.603 54.505 54.000 -0.165 0.000 0.681 283 D CB -1.072 39.661 40.800 -0.111 0.000 1.070 283 D HN 0.204 nan 8.370 nan 0.000 0.432 284 L N 0.010 120.957 121.223 -0.460 0.000 2.334 284 L HA 0.708 5.045 4.340 -0.006 0.000 0.273 284 L C 0.145 176.649 176.870 -0.611 0.000 1.013 284 L CA -1.346 53.112 54.840 -0.637 0.000 0.816 284 L CB 1.390 42.854 42.059 -0.992 0.000 1.278 284 L HN 0.120 nan 8.230 nan 0.000 0.431 285 L N -0.791 120.253 121.223 -0.298 0.000 2.385 285 L HA 0.702 5.039 4.340 -0.006 0.000 0.273 285 L C -0.159 176.731 176.870 0.033 0.000 0.990 285 L CA -0.421 54.372 54.840 -0.078 0.000 0.821 285 L CB 1.454 43.498 42.059 -0.026 0.000 1.279 285 L HN 0.347 nan 8.230 nan 0.000 0.412 286 T N 3.245 117.856 114.554 0.096 0.000 2.897 286 T HA 0.644 4.991 4.350 -0.006 0.000 0.294 286 T C -0.448 174.211 174.700 -0.068 0.000 1.004 286 T CA 0.151 62.220 62.100 -0.051 0.000 1.106 286 T CB 0.564 69.291 68.868 -0.235 0.000 0.949 286 T HN 0.598 nan 8.240 nan 0.000 0.520 287 F N 1.120 120.917 119.950 -0.254 0.000 2.599 287 F HA 0.854 5.377 4.527 -0.006 0.000 0.311 287 F C -1.928 173.776 175.800 -0.160 0.000 1.076 287 F CA -2.388 55.541 58.000 -0.120 0.000 0.937 287 F CB 0.931 39.976 39.000 0.076 0.000 1.282 287 F HN 0.416 nan 8.300 nan 0.000 0.460 288 F N -0.074 120.261 119.950 0.641 0.000 2.618 288 F HA 0.824 5.348 4.527 -0.005 0.000 0.332 288 F C -0.049 176.096 175.800 0.574 0.000 1.061 288 F CA -0.795 57.500 58.000 0.492 0.000 0.974 288 F CB 2.481 41.672 39.000 0.318 0.000 1.310 288 F HN 0.714 nan 8.300 nan 0.000 0.491 289 T N -0.674 114.300 114.554 0.700 0.000 2.912 289 T HA 0.896 5.243 4.350 -0.006 0.000 0.299 289 T C -1.129 173.791 174.700 0.366 0.000 1.052 289 T CA -0.897 61.499 62.100 0.493 0.000 0.996 289 T CB 1.750 70.839 68.868 0.368 0.000 1.070 289 T HN 0.972 nan 8.240 nan 0.000 0.465 290 A N 0.795 123.785 122.820 0.283 0.000 2.549 290 A HA 1.054 5.371 4.320 -0.006 0.000 0.297 290 A C -0.093 177.370 177.584 -0.201 0.000 1.061 290 A CA -0.329 51.647 52.037 -0.101 0.000 0.690 290 A CB 1.698 20.491 19.000 -0.346 0.000 1.287 290 A HN 1.666 nan 8.150 nan 0.000 0.402 291 G N -0.645 107.861 108.800 -0.491 0.000 2.634 291 G HA2 0.469 4.426 3.960 -0.006 0.000 0.309 291 G HA3 0.469 4.426 3.960 -0.006 0.000 0.309 291 G C 0.091 174.916 174.900 -0.126 0.000 1.299 291 G CA 0.353 45.352 45.100 -0.168 0.000 0.798 291 G HN 0.753 nan 8.290 nan 0.000 0.490 292 E N -0.433 119.844 120.200 0.129 0.000 2.385 292 E HA -0.021 4.326 4.350 -0.006 0.000 0.194 292 E C 1.918 178.581 176.600 0.106 0.000 1.013 292 E CA 1.095 57.604 56.400 0.181 0.000 0.866 292 E CB 0.055 29.880 29.700 0.208 0.000 0.832 292 E HN 0.379 nan 8.360 nan 0.000 0.500 293 K N 0.834 121.278 120.400 0.075 0.000 2.021 293 K HA 0.033 4.349 4.320 -0.006 0.000 0.205 293 K C 0.931 177.561 176.600 0.050 0.000 1.047 293 K CA 0.903 57.227 56.287 0.062 0.000 0.943 293 K CB 0.099 32.636 32.500 0.061 0.000 0.725 293 K HN -0.010 nan 8.250 nan 0.000 0.439 294 E N 0.132 120.354 120.200 0.038 0.000 2.354 294 E HA 0.272 4.618 4.350 -0.006 0.000 0.283 294 E C -1.762 174.854 176.600 0.026 0.000 0.938 294 E CA -0.730 55.693 56.400 0.039 0.000 0.777 294 E CB 2.265 32.000 29.700 0.059 0.000 1.222 294 E HN -0.059 nan 8.360 nan 0.000 0.423 295 V N 5.115 125.043 119.914 0.024 0.000 2.378 295 V HA 0.556 4.673 4.120 -0.006 0.000 0.288 295 V C -0.465 175.685 176.094 0.093 0.000 1.016 295 V CA -0.404 61.918 62.300 0.037 0.000 0.840 295 V CB 1.389 33.206 31.823 -0.010 0.000 0.994 295 V HN 0.647 nan 8.190 nan 0.000 0.431 296 R N 5.234 125.856 120.500 0.203 0.000 2.744 296 R HA 0.796 5.133 4.340 -0.006 0.000 0.279 296 R C -0.681 175.683 176.300 0.107 0.000 0.977 296 R CA -0.501 55.663 56.100 0.106 0.000 0.906 296 R CB 2.035 32.308 30.300 -0.045 0.000 1.197 296 R HN 0.683 nan 8.270 nan 0.000 0.463 297 A N 3.843 126.565 122.820 -0.164 0.000 2.376 297 A HA 0.288 4.605 4.320 -0.006 0.000 0.298 297 A C -1.377 175.802 177.584 -0.675 0.000 1.271 297 A CA -0.394 51.414 52.037 -0.382 0.000 0.926 297 A CB -0.279 18.543 19.000 -0.296 0.000 1.141 297 A HN 0.579 nan 8.150 nan 0.000 0.539 298 W N 1.400 122.300 121.300 -0.666 0.000 2.512 298 W HA 0.552 5.208 4.660 -0.006 0.000 0.335 298 W C 0.323 176.482 176.519 -0.601 0.000 1.088 298 W CA -0.151 56.718 57.345 -0.792 0.000 1.236 298 W CB 1.540 30.052 29.460 -1.580 0.000 1.307 298 W HN 0.507 nan 8.180 nan 0.000 0.567 299 T N 2.617 117.089 114.554 -0.137 0.000 2.895 299 T HA 0.711 5.057 4.350 -0.006 0.000 0.283 299 T C -0.482 174.241 174.700 0.039 0.000 1.014 299 T CA -0.565 61.519 62.100 -0.027 0.000 1.037 299 T CB 1.259 70.118 68.868 -0.014 0.000 1.006 299 T HN 0.399 nan 8.240 nan 0.000 0.468 300 V N 0.293 120.218 119.914 0.018 0.000 3.264 300 V HA 0.614 4.730 4.120 -0.006 0.000 0.294 300 V C -1.134 174.919 176.094 -0.069 0.000 1.429 300 V CA -1.572 60.739 62.300 0.019 0.000 1.053 300 V CB 1.845 33.732 31.823 0.106 0.000 1.128 300 V HN 0.758 nan 8.190 nan 0.000 0.452 301 R N 1.401 121.859 120.500 -0.070 0.000 2.298 301 R HA 0.427 4.764 4.340 -0.006 0.000 0.310 301 R C 0.459 176.706 176.300 -0.088 0.000 1.068 301 R CA -0.586 55.454 56.100 -0.099 0.000 0.957 301 R CB 0.931 31.183 30.300 -0.081 0.000 1.003 301 R HN 0.843 nan 8.270 nan 0.000 0.454 302 R N 1.519 121.958 120.500 -0.103 0.000 2.538 302 R HA -0.156 4.180 4.340 -0.006 0.000 0.273 302 R C 0.720 176.970 176.300 -0.083 0.000 0.967 302 R CA 1.736 57.783 56.100 -0.087 0.000 1.101 302 R CB 0.060 30.311 30.300 -0.083 0.000 0.908 302 R HN 0.909 nan 8.270 nan 0.000 0.411 303 G N 2.135 110.879 108.800 -0.093 0.000 2.279 303 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.223 303 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.223 303 G C 0.093 174.929 174.900 -0.107 0.000 1.015 303 G CA 0.164 45.206 45.100 -0.096 0.000 0.621 303 G HN 0.723 nan 8.290 nan 0.000 0.506 304 T N 3.181 117.678 114.554 -0.096 0.000 2.822 304 T HA 0.349 4.695 4.350 -0.006 0.000 0.288 304 T C 0.664 175.278 174.700 -0.143 0.000 0.991 304 T CA 0.783 62.827 62.100 -0.094 0.000 1.176 304 T CB 0.826 69.661 68.868 -0.054 0.000 0.951 304 T HN 0.471 nan 8.240 nan 0.000 0.526 305 K N 1.712 122.017 120.400 -0.158 0.000 2.090 305 K HA 0.522 4.839 4.320 -0.006 0.000 0.250 305 K C 1.669 178.124 176.600 -0.241 0.000 1.004 305 K CA -0.536 55.628 56.287 -0.205 0.000 0.919 305 K CB 0.647 33.038 32.500 -0.181 0.000 1.045 305 K HN 0.547 nan 8.250 nan 0.000 0.471 306 A N 2.865 125.544 122.820 -0.234 0.000 1.881 306 A HA -0.190 4.127 4.320 -0.006 0.000 0.219 306 A C -0.805 176.473 177.584 -0.510 0.000 1.215 306 A CA 1.920 53.810 52.037 -0.244 0.000 0.648 306 A CB -1.720 17.283 19.000 0.005 0.000 0.832 306 A HN 0.621 nan 8.150 nan 0.000 0.455 307 P HA -0.208 nan 4.420 nan 0.000 0.213 307 P C 1.791 178.868 177.300 -0.371 0.000 1.170 307 P CA 1.768 64.320 63.100 -0.914 0.000 0.902 307 P CB -0.213 30.994 31.700 -0.822 0.000 0.789 308 R N -0.045 120.289 120.500 -0.277 0.000 2.117 308 R HA -0.173 4.164 4.340 -0.006 0.000 0.243 308 R C 2.038 178.272 176.300 -0.110 0.000 1.143 308 R CA 1.957 57.963 56.100 -0.156 0.000 0.968 308 R CB -0.969 29.257 30.300 -0.123 0.000 0.863 308 R HN 0.093 nan 8.270 nan 0.000 0.444 309 A N 0.143 122.883 122.820 -0.134 0.000 2.067 309 A HA 0.033 4.349 4.320 -0.006 0.000 0.219 309 A C 2.229 179.775 177.584 -0.063 0.000 1.158 309 A CA 1.254 53.262 52.037 -0.049 0.000 0.661 309 A CB -0.474 18.415 19.000 -0.185 0.000 0.801 309 A HN 0.556 nan 8.150 nan 0.000 0.452 310 A N -0.180 122.554 122.820 -0.144 0.000 1.873 310 A HA 0.168 4.484 4.320 -0.006 0.000 0.215 310 A C 2.431 179.924 177.584 -0.152 0.000 1.186 310 A CA 1.735 53.692 52.037 -0.133 0.000 0.616 310 A CB -1.458 17.514 19.000 -0.047 0.000 0.823 310 A HN 0.724 nan 8.150 nan 0.000 0.442 311 G N -0.173 108.550 108.800 -0.128 0.000 2.505 311 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.220 311 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.220 311 G C 1.241 176.116 174.900 -0.042 0.000 1.145 311 G CA 1.090 46.127 45.100 -0.105 0.000 0.761 311 G HN 0.494 nan 8.290 nan 0.000 0.571 312 E N 0.114 120.321 120.200 0.012 0.000 2.339 312 E HA -0.141 4.205 4.350 -0.006 0.000 0.201 312 E C 2.323 178.987 176.600 0.107 0.000 1.015 312 E CA 0.690 57.160 56.400 0.116 0.000 0.841 312 E CB -0.076 29.761 29.700 0.228 0.000 0.754 312 E HN 0.598 nan 8.360 nan 0.000 0.508 313 I N -1.252 119.218 120.570 -0.167 0.000 2.594 313 I HA -0.089 4.078 4.170 -0.006 0.000 0.237 313 I C 0.788 176.922 176.117 0.029 0.000 1.071 313 I CA 0.495 61.613 61.300 -0.303 0.000 1.427 313 I CB 0.281 37.955 38.000 -0.544 0.000 1.218 313 I HN -0.015 nan 8.210 nan 0.000 0.444 314 H N -0.481 118.494 119.070 -0.159 0.000 3.240 314 H HA 0.253 4.805 4.556 -0.006 0.000 0.329 314 H C 0.596 175.821 175.328 -0.171 0.000 1.024 314 H CA -1.011 54.965 56.048 -0.120 0.000 1.487 314 H CB 1.174 30.868 29.762 -0.113 0.000 1.909 314 H HN 0.009 nan 8.280 nan 0.000 0.465 315 S N 2.731 118.312 115.700 -0.199 0.000 2.434 315 S HA -0.335 4.132 4.470 -0.006 0.000 0.250 315 S C 1.197 175.582 174.600 -0.359 0.000 1.102 315 S CA 2.283 60.335 58.200 -0.246 0.000 1.104 315 S CB -0.177 62.927 63.200 -0.161 0.000 0.957 315 S HN 0.820 nan 8.310 nan 0.000 0.456 316 D N 1.128 121.155 120.400 -0.622 0.000 2.133 316 D HA -0.126 4.510 4.640 -0.006 0.000 0.195 316 D C 1.782 177.818 176.300 -0.440 0.000 0.997 316 D CA 1.184 54.913 54.000 -0.453 0.000 0.840 316 D CB -0.377 40.148 40.800 -0.458 0.000 0.947 316 D HN 0.333 nan 8.370 nan 0.000 0.452 317 M N 0.022 119.153 119.600 -0.782 0.000 2.337 317 M HA -0.178 4.299 4.480 -0.006 0.000 0.261 317 M C 1.969 178.117 176.300 -0.253 0.000 1.067 317 M CA 1.268 56.033 55.300 -0.891 0.000 1.074 317 M CB 0.006 32.115 32.600 -0.819 0.000 1.395 317 M HN 0.071 nan 8.290 nan 0.000 0.431 318 E N -0.017 120.070 120.200 -0.188 0.000 2.030 318 E HA -0.075 4.271 4.350 -0.006 0.000 0.189 318 E C 1.636 178.234 176.600 -0.004 0.000 0.974 318 E CA 0.655 57.008 56.400 -0.078 0.000 0.807 318 E CB 0.148 29.782 29.700 -0.110 0.000 0.771 318 E HN 0.355 nan 8.360 nan 0.000 0.451 319 R N -0.414 120.067 120.500 -0.032 0.000 2.328 319 R HA 0.053 4.389 4.340 -0.006 0.000 0.200 319 R C 1.416 177.752 176.300 0.060 0.000 0.983 319 R CA 0.557 56.663 56.100 0.010 0.000 1.062 319 R CB 0.524 30.815 30.300 -0.014 0.000 0.956 319 R HN 0.228 nan 8.270 nan 0.000 0.479 320 G N 0.113 108.971 108.800 0.098 0.000 2.747 320 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.202 320 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.202 320 G C 0.230 175.272 174.900 0.236 0.000 1.090 320 G CA -0.490 44.728 45.100 0.198 0.000 0.779 320 G HN 0.194 nan 8.290 nan 0.000 0.535 321 F N 1.348 121.350 119.950 0.087 0.000 2.480 321 F HA -0.060 4.464 4.527 -0.006 0.000 0.409 321 F C 1.046 176.886 175.800 0.067 0.000 0.979 321 F CA 0.567 58.612 58.000 0.075 0.000 1.184 321 F CB 0.599 39.598 39.000 -0.000 0.000 0.925 321 F HN 0.026 nan 8.300 nan 0.000 0.543 322 I N 3.563 123.827 120.570 -0.510 0.000 3.650 322 I HA 0.207 4.374 4.170 -0.006 0.000 0.261 322 I C -0.153 175.615 176.117 -0.582 0.000 1.154 322 I CA 0.046 61.158 61.300 -0.314 0.000 1.418 322 I CB -0.083 37.797 38.000 -0.200 0.000 1.539 322 I HN 0.348 nan 8.210 nan 0.000 0.449 323 R N 0.709 120.672 120.500 -0.895 0.000 2.739 323 R HA 0.816 5.152 4.340 -0.006 0.000 0.271 323 R C -1.437 174.500 176.300 -0.605 0.000 1.010 323 R CA -0.910 54.793 56.100 -0.662 0.000 0.897 323 R CB 1.609 31.772 30.300 -0.229 0.000 1.236 323 R HN 0.060 nan 8.270 nan 0.000 0.466 324 A N 0.910 123.660 122.820 -0.117 0.000 2.355 324 A HA 0.571 4.888 4.320 -0.006 0.000 0.317 324 A C -0.802 176.829 177.584 0.078 0.000 1.094 324 A CA -0.631 51.463 52.037 0.095 0.000 0.764 324 A CB 1.218 20.439 19.000 0.369 0.000 1.230 324 A HN 0.646 nan 8.150 nan 0.000 0.448 325 E N 1.075 121.344 120.200 0.115 0.000 2.130 325 E HA 0.478 4.825 4.350 -0.006 0.000 0.284 325 E C -1.010 175.742 176.600 0.254 0.000 1.018 325 E CA -0.225 56.267 56.400 0.153 0.000 0.817 325 E CB 1.259 31.033 29.700 0.124 0.000 1.078 325 E HN 0.444 nan 8.360 nan 0.000 0.396 326 V N 5.079 125.104 119.914 0.185 0.000 2.680 326 V HA 0.599 4.715 4.120 -0.006 0.000 0.309 326 V C -0.155 176.055 176.094 0.192 0.000 1.052 326 V CA -0.924 61.487 62.300 0.186 0.000 0.908 326 V CB 1.857 33.657 31.823 -0.039 0.000 1.001 326 V HN 0.624 nan 8.190 nan 0.000 0.431 327 I N 4.517 125.216 120.570 0.214 0.000 2.710 327 I HA 0.467 4.634 4.170 -0.006 0.000 0.290 327 I C -2.837 173.342 176.117 0.103 0.000 1.318 327 I CA -2.021 59.340 61.300 0.102 0.000 1.045 327 I CB 3.305 41.317 38.000 0.021 0.000 1.307 327 I HN 0.468 nan 8.210 nan 0.000 0.424 328 P HA 0.004 nan 4.420 nan 0.000 0.268 328 P C 0.802 178.091 177.300 -0.019 0.000 1.204 328 P CA 0.046 63.184 63.100 0.062 0.000 0.768 328 P CB 0.195 31.858 31.700 -0.061 0.000 0.842 329 W N 6.369 127.703 121.300 0.056 0.000 2.304 329 W HA -0.236 4.423 4.660 -0.002 0.000 0.315 329 W C 1.105 177.578 176.519 -0.077 0.000 1.233 329 W CA 2.182 59.516 57.345 -0.018 0.000 1.261 329 W CB -1.942 27.482 29.460 -0.059 0.000 1.150 329 W HN 0.396 nan 8.180 nan 0.000 0.494 330 D N 1.229 120.580 120.400 -1.749 0.000 2.123 330 D HA -0.268 4.369 4.640 -0.006 0.000 0.196 330 D C 1.622 177.471 176.300 -0.753 0.000 0.992 330 D CA 1.848 54.913 54.000 -1.558 0.000 0.833 330 D CB -0.545 39.403 40.800 -1.420 0.000 0.954 330 D HN 0.045 nan 8.370 nan 0.000 0.455 331 K N 0.740 120.758 120.400 -0.637 0.000 1.978 331 K HA -0.087 4.230 4.320 -0.006 0.000 0.214 331 K C 2.435 178.850 176.600 -0.309 0.000 1.049 331 K CA 0.420 56.301 56.287 -0.676 0.000 0.939 331 K CB -1.364 30.688 32.500 -0.747 0.000 0.721 331 K HN 0.226 nan 8.250 nan 0.000 0.441 332 L N 1.077 122.167 121.223 -0.222 0.000 2.270 332 L HA -0.163 4.173 4.340 -0.006 0.000 0.217 332 L C 1.934 178.716 176.870 -0.146 0.000 1.107 332 L CA 1.161 55.892 54.840 -0.182 0.000 0.772 332 L CB -0.006 41.897 42.059 -0.259 0.000 0.902 332 L HN -0.073 nan 8.230 nan 0.000 0.439 333 V N -0.553 119.271 119.914 -0.150 0.000 2.992 333 V HA -0.098 4.018 4.120 -0.006 0.000 0.250 333 V C 2.250 178.293 176.094 -0.085 0.000 1.090 333 V CA 1.214 63.459 62.300 -0.092 0.000 1.101 333 V CB -0.099 31.713 31.823 -0.020 0.000 0.743 333 V HN 0.693 nan 8.190 nan 0.000 0.468 334 E N 0.942 121.084 120.200 -0.097 0.000 2.250 334 E HA 0.023 4.369 4.350 -0.006 0.000 0.192 334 E C 2.042 178.718 176.600 0.126 0.000 0.986 334 E CA 1.030 57.428 56.400 -0.003 0.000 0.849 334 E CB -0.276 29.411 29.700 -0.021 0.000 0.797 334 E HN 0.416 nan 8.360 nan 0.000 0.482 335 A N 1.318 124.285 122.820 0.245 0.000 1.969 335 A HA 0.155 4.472 4.320 -0.006 0.000 0.218 335 A C 2.236 179.812 177.584 -0.014 0.000 1.169 335 A CA 1.532 53.693 52.037 0.208 0.000 0.635 335 A CB -0.870 18.311 19.000 0.301 0.000 0.810 335 A HN 0.623 nan 8.150 nan 0.000 0.445 336 G N -3.290 105.463 108.800 -0.077 0.000 2.195 336 G HA2 0.299 4.255 3.960 -0.006 0.000 0.246 336 G HA3 0.299 4.255 3.960 -0.006 0.000 0.246 336 G C 1.021 175.772 174.900 -0.249 0.000 0.984 336 G CA 0.498 45.511 45.100 -0.145 0.000 0.633 336 G HN 2.298 nan 8.290 nan 0.000 0.525 337 G N -2.983 105.661 108.800 -0.259 0.000 2.339 337 G HA2 0.356 4.313 3.960 -0.006 0.000 0.302 337 G HA3 0.356 4.313 3.960 -0.006 0.000 0.302 337 G C 0.197 174.990 174.900 -0.179 0.000 1.425 337 G CA 0.259 45.170 45.100 -0.315 0.000 0.899 337 G HN 0.480 nan 8.290 nan 0.000 0.619 338 W N 0.387 121.715 121.300 0.047 0.000 2.374 338 W HA 0.149 4.807 4.660 -0.004 0.000 0.288 338 W C 2.684 179.214 176.519 0.020 0.000 1.218 338 W CA 2.228 59.622 57.345 0.081 0.000 1.245 338 W CB 0.001 29.528 29.460 0.110 0.000 1.126 338 W HN 0.829 nan 8.180 nan 0.000 0.545 339 A N 0.627 123.557 122.820 0.184 0.000 1.826 339 A HA -0.139 4.177 4.320 -0.006 0.000 0.214 339 A C 1.904 179.494 177.584 0.010 0.000 1.212 339 A CA 1.606 53.694 52.037 0.086 0.000 0.605 339 A CB -0.916 18.117 19.000 0.054 0.000 0.861 339 A HN 0.200 nan 8.150 nan 0.000 0.447 340 R N -0.104 120.376 120.500 -0.034 0.000 2.133 340 R HA -0.169 4.168 4.340 -0.006 0.000 0.247 340 R C 2.362 178.578 176.300 -0.141 0.000 1.151 340 R CA 1.448 57.490 56.100 -0.097 0.000 0.971 340 R CB -0.606 29.631 30.300 -0.106 0.000 0.866 340 R HN 0.552 nan 8.270 nan 0.000 0.447 341 A N 1.508 124.283 122.820 -0.075 0.000 1.841 341 A HA -0.238 4.079 4.320 -0.006 0.000 0.216 341 A C 1.877 179.428 177.584 -0.054 0.000 1.199 341 A CA 1.741 53.758 52.037 -0.032 0.000 0.621 341 A CB -0.471 18.541 19.000 0.020 0.000 0.835 341 A HN 0.239 nan 8.150 nan 0.000 0.445 342 K N -0.211 120.206 120.400 0.029 0.000 2.293 342 K HA -0.206 4.111 4.320 -0.006 0.000 0.204 342 K C 1.881 178.447 176.600 -0.056 0.000 1.045 342 K CA 1.637 57.944 56.287 0.033 0.000 0.933 342 K CB -0.148 32.392 32.500 0.066 0.000 0.736 342 K HN 0.659 nan 8.250 nan 0.000 0.463 343 E N 0.161 120.289 120.200 -0.120 0.000 2.051 343 E HA -0.083 4.263 4.350 -0.006 0.000 0.189 343 E C 1.858 178.291 176.600 -0.278 0.000 0.979 343 E CA 0.561 56.860 56.400 -0.169 0.000 0.803 343 E CB 0.130 29.729 29.700 -0.168 0.000 0.761 343 E HN 0.232 nan 8.360 nan 0.000 0.451 344 R N -0.118 120.078 120.500 -0.507 0.000 2.285 344 R HA -0.033 4.304 4.340 -0.006 0.000 0.213 344 R C 1.246 177.201 176.300 -0.574 0.000 1.068 344 R CA 0.889 56.499 56.100 -0.817 0.000 1.004 344 R CB -0.171 28.927 30.300 -2.003 0.000 0.873 344 R HN 0.330 nan 8.270 nan 0.000 0.467 345 G N 0.152 108.774 108.800 -0.297 0.000 2.149 345 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.235 345 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.235 345 G C 0.158 175.152 174.900 0.156 0.000 1.018 345 G CA 0.012 45.078 45.100 -0.057 0.000 0.728 345 G HN 0.317 nan 8.290 nan 0.000 0.508 346 W N -0.441 120.847 121.300 -0.020 0.000 3.077 346 W HA 0.435 5.090 4.660 -0.008 0.000 0.266 346 W C 0.879 177.394 176.519 -0.007 0.000 1.300 346 W CA -0.459 56.870 57.345 -0.028 0.000 1.586 346 W CB -0.113 29.311 29.460 -0.061 0.000 1.103 346 W HN 0.187 nan 8.180 nan 0.000 0.652 347 V N 2.545 122.599 119.914 0.234 0.000 2.385 347 V HA 0.238 4.355 4.120 -0.006 0.000 0.269 347 V C 0.407 176.585 176.094 0.139 0.000 1.043 347 V CA -0.668 61.755 62.300 0.205 0.000 0.906 347 V CB 0.569 32.553 31.823 0.268 0.000 0.995 347 V HN -0.204 nan 8.190 nan 0.000 0.467 348 R N 3.985 124.544 120.500 0.098 0.000 2.528 348 R HA 0.631 4.967 4.340 -0.006 0.000 0.271 348 R C -0.705 175.604 176.300 0.015 0.000 1.056 348 R CA -0.518 55.598 56.100 0.026 0.000 1.117 348 R CB 1.015 31.282 30.300 -0.054 0.000 1.085 348 R HN 0.577 nan 8.270 nan 0.000 0.530 349 L N 2.417 123.632 121.223 -0.012 0.000 2.316 349 L HA 0.355 4.691 4.340 -0.006 0.000 0.280 349 L C -0.601 176.246 176.870 -0.038 0.000 1.006 349 L CA -0.461 54.372 54.840 -0.013 0.000 0.836 349 L CB 1.310 43.366 42.059 -0.006 0.000 1.221 349 L HN 0.498 nan 8.230 nan 0.000 0.418 350 E N 2.482 122.660 120.200 -0.037 0.000 2.212 350 E HA 0.423 4.770 4.350 -0.006 0.000 0.268 350 E C 0.079 176.789 176.600 0.183 0.000 0.902 350 E CA -0.429 55.959 56.400 -0.018 0.000 0.779 350 E CB 2.466 32.001 29.700 -0.275 0.000 1.172 350 E HN 0.662 nan 8.360 nan 0.000 0.409 351 G N 1.117 110.040 108.800 0.204 0.000 2.525 351 G HA2 -0.004 3.953 3.960 -0.006 0.000 0.276 351 G HA3 -0.004 3.953 3.960 -0.006 0.000 0.276 351 G C 0.679 175.811 174.900 0.386 0.000 1.388 351 G CA -0.203 45.072 45.100 0.293 0.000 1.050 351 G HN 0.487 nan 8.290 nan 0.000 0.520 352 K N -1.114 119.452 120.400 0.276 0.000 2.444 352 K HA 0.138 4.455 4.320 -0.006 0.000 0.193 352 K C 0.376 176.945 176.600 -0.051 0.000 1.024 352 K CA 0.665 56.949 56.287 -0.004 0.000 1.077 352 K CB 0.460 32.971 32.500 0.018 0.000 0.833 352 K HN 0.207 nan 8.250 nan 0.000 0.517 353 D N 0.502 120.929 120.400 0.045 0.000 2.338 353 D HA -0.048 4.589 4.640 -0.006 0.000 0.208 353 D C -0.129 176.187 176.300 0.025 0.000 0.997 353 D CA 0.034 54.044 54.000 0.017 0.000 0.880 353 D CB -0.068 40.753 40.800 0.034 0.000 0.980 353 D HN 0.161 nan 8.370 nan 0.000 0.509 354 Y N 3.113 123.403 120.300 -0.016 0.000 2.881 354 Y HA -0.090 4.456 4.550 -0.005 0.000 0.335 354 Y C 0.082 175.954 175.900 -0.046 0.000 1.263 354 Y CA 0.009 58.103 58.100 -0.010 0.000 1.572 354 Y CB 0.157 38.632 38.460 0.025 0.000 1.237 354 Y HN -0.160 nan 8.280 nan 0.000 0.568 355 E N 6.067 125.815 120.200 -0.754 0.000 2.146 355 E HA 0.338 4.684 4.350 -0.006 0.000 0.282 355 E C -0.285 175.753 176.600 -0.936 0.000 0.989 355 E CA -0.869 55.158 56.400 -0.621 0.000 0.799 355 E CB 1.207 30.695 29.700 -0.354 0.000 1.088 355 E HN 0.508 nan 8.360 nan 0.000 0.397 356 V N 2.901 122.459 119.914 -0.593 0.000 3.393 356 V HA -0.202 3.914 4.120 -0.006 0.000 0.296 356 V C 0.430 176.411 176.094 -0.189 0.000 1.204 356 V CA 0.517 62.621 62.300 -0.327 0.000 1.323 356 V CB -0.218 31.514 31.823 -0.151 0.000 1.017 356 V HN 0.733 nan 8.190 nan 0.000 0.511 357 Q N 0.274 120.085 119.800 0.018 0.000 2.359 357 Q HA 0.311 4.647 4.340 -0.006 0.000 0.274 357 Q C -0.783 175.307 176.000 0.150 0.000 1.074 357 Q CA -0.865 54.983 55.803 0.074 0.000 0.810 357 Q CB 2.352 31.169 28.738 0.132 0.000 1.342 357 Q HN 0.817 nan 8.270 nan 0.000 0.427 358 D N 0.036 120.512 120.400 0.127 0.000 2.506 358 D HA -0.007 4.629 4.640 -0.006 0.000 0.234 358 D C 0.970 177.420 176.300 0.251 0.000 1.143 358 D CA 2.501 56.595 54.000 0.156 0.000 0.871 358 D CB 0.753 41.631 40.800 0.130 0.000 1.190 358 D HN 0.809 nan 8.370 nan 0.000 0.459 359 G N 3.643 112.629 108.800 0.310 0.000 2.417 359 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.233 359 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.233 359 G C 0.244 175.531 174.900 0.646 0.000 1.103 359 G CA 0.345 45.776 45.100 0.550 0.000 0.647 359 G HN 0.645 nan 8.290 nan 0.000 0.512 360 D N 0.901 121.580 120.400 0.465 0.000 2.629 360 D HA 0.327 4.963 4.640 -0.006 0.000 0.228 360 D C 0.585 177.231 176.300 0.576 0.000 1.127 360 D CA 0.627 54.891 54.000 0.440 0.000 0.855 360 D CB 1.179 42.184 40.800 0.341 0.000 1.180 360 D HN 0.367 nan 8.370 nan 0.000 0.484 361 V N 4.054 124.285 119.914 0.528 0.000 2.483 361 V HA 0.467 4.583 4.120 -0.006 0.000 0.295 361 V C 0.612 177.056 176.094 0.583 0.000 1.035 361 V CA -0.651 62.022 62.300 0.622 0.000 0.896 361 V CB 1.510 33.649 31.823 0.527 0.000 0.986 361 V HN 0.348 nan 8.190 nan 0.000 0.447 362 I N 3.768 124.669 120.570 0.551 0.000 2.846 362 I HA 0.552 4.719 4.170 -0.006 0.000 0.307 362 I C -1.480 174.819 176.117 0.303 0.000 1.053 362 I CA -0.898 60.622 61.300 0.367 0.000 1.050 362 I CB 2.451 40.476 38.000 0.041 0.000 1.239 362 I HN 0.617 nan 8.210 nan 0.000 0.439 363 Y N 3.870 124.194 120.300 0.040 0.000 2.401 363 Y HA 0.572 5.119 4.550 -0.005 0.000 0.330 363 Y C -1.242 174.625 175.900 -0.056 0.000 1.071 363 Y CA -0.669 57.360 58.100 -0.119 0.000 1.049 363 Y CB 1.601 39.791 38.460 -0.451 0.000 1.239 363 Y HN 0.200 nan 8.280 nan 0.000 0.437 364 V N 5.760 125.606 119.914 -0.114 0.000 2.732 364 V HA 0.534 4.650 4.120 -0.006 0.000 0.310 364 V C -0.574 175.605 176.094 0.142 0.000 1.053 364 V CA -1.043 61.287 62.300 0.050 0.000 0.957 364 V CB 1.968 33.835 31.823 0.074 0.000 1.018 364 V HN 0.645 nan 8.190 nan 0.000 0.452 365 L N 4.149 125.407 121.223 0.058 0.000 2.377 365 L HA 0.637 4.974 4.340 -0.006 0.000 0.270 365 L C -0.854 176.018 176.870 0.002 0.000 0.991 365 L CA -0.079 54.758 54.840 -0.004 0.000 0.851 365 L CB 1.021 43.026 42.059 -0.089 0.000 1.218 365 L HN 0.800 nan 8.230 nan 0.000 0.420 366 F N 0.257 120.130 119.950 -0.128 0.000 2.654 366 F HA 0.614 5.137 4.527 -0.006 0.000 0.334 366 F C -0.292 175.473 175.800 -0.059 0.000 1.078 366 F CA -1.252 56.689 58.000 -0.098 0.000 0.986 366 F CB 1.231 40.204 39.000 -0.045 0.000 1.362 366 F HN 0.158 nan 8.300 nan 0.000 0.498 367 N N 0.782 119.561 118.700 0.131 0.000 2.498 367 N HA 0.573 5.310 4.740 -0.006 0.000 0.287 367 N C -0.245 175.324 175.510 0.100 0.000 1.097 367 N CA 0.984 54.054 53.050 0.034 0.000 0.973 367 N CB 1.413 39.931 38.487 0.051 0.000 1.153 367 N HN 1.195 nan 8.380 nan 0.000 0.472 368 A N 0.000 122.826 122.820 0.010 0.000 2.254 368 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 368 A CA 0.000 52.065 52.037 0.046 0.000 0.836 368 A CB 0.000 19.032 19.000 0.054 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486