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 1pu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLDSFEILKA LKSLDLLKNA PAWWWPNALK FEALLGAVLT QNTKFEAVLK DATA SEQUENCE SLENLKNAFI LENDDEINLK KIAYIEFSKL AECVRPSGFY NQKAKRLIDL DATA SEQUENCE SGNILKDFQS FENFKQEVTR EWLLDQKGIG KESADAILCY ACAKEVMVVD DATA SEQUENCE KYSYLFLKKL GIEIEDYDEL QHFFEKGVQE NLNSALALYE NTISLAQLYA DATA SEQUENCE RFHGXIVEFS KQKLEL 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 nan 62.300 nan 0.000 1.235 1 V CB 0.000 nan 31.823 nan 0.000 1.184 2 L N 2.551 123.795 121.223 0.035 0.000 2.278 2 L HA 0.771 5.111 4.340 -0.000 0.000 0.287 2 L C -0.209 176.739 176.870 0.129 0.000 1.072 2 L CA 0.345 55.219 54.840 0.056 0.000 0.819 2 L CB 0.469 42.544 42.059 0.028 0.000 1.176 2 L HN 1.049 nan 8.230 nan 0.000 0.435 3 D N 1.129 121.586 120.400 0.095 0.000 2.732 3 D HA 0.353 4.993 4.640 -0.000 0.000 0.292 3 D C 0.570 176.844 176.300 -0.043 0.000 1.135 3 D CA -0.046 53.949 54.000 -0.008 0.000 1.071 3 D CB 0.873 41.628 40.800 -0.075 0.000 1.457 3 D HN 0.298 nan 8.370 nan 0.000 0.547 4 S N -0.946 114.565 115.700 -0.315 0.000 2.461 4 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 4 S C 1.691 176.469 174.600 0.297 0.000 1.005 4 S CA 0.038 58.253 58.200 0.025 0.000 0.942 4 S CB -0.844 62.288 63.200 -0.114 0.000 0.776 4 S HN 0.503 nan 8.310 nan 0.000 0.514 5 F N 2.725 122.685 119.950 0.017 0.000 2.113 5 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 5 F C 2.493 178.282 175.800 -0.019 0.000 1.103 5 F CA 1.532 59.528 58.000 -0.008 0.000 1.248 5 F CB -0.057 38.923 39.000 -0.033 0.000 0.999 5 F HN 0.115 nan 8.300 nan 0.000 0.475 6 E N 0.946 121.052 120.200 -0.157 0.000 2.118 6 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 6 E C 2.290 178.801 176.600 -0.148 0.000 0.992 6 E CA 1.592 57.845 56.400 -0.245 0.000 0.804 6 E CB -0.541 29.104 29.700 -0.091 0.000 0.741 6 E HN 0.563 nan 8.360 nan 0.000 0.458 7 I N 0.612 121.199 120.570 0.028 0.000 2.252 7 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 7 I C 2.474 178.616 176.117 0.041 0.000 1.102 7 I CA 0.478 61.876 61.300 0.164 0.000 1.385 7 I CB -0.218 38.066 38.000 0.473 0.000 1.064 7 I HN 0.082 nan 8.210 nan 0.000 0.414 8 L N 1.157 122.291 121.223 -0.148 0.000 2.012 8 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 8 L C 2.398 179.052 176.870 -0.361 0.000 1.073 8 L CA 1.969 56.473 54.840 -0.561 0.000 0.748 8 L CB -0.664 40.963 42.059 -0.720 0.000 0.891 8 L HN 0.080 nan 8.230 nan 0.000 0.431 9 K N -0.632 119.540 120.400 -0.380 0.000 2.057 9 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 9 K C 2.061 178.529 176.600 -0.221 0.000 1.049 9 K CA 1.413 57.490 56.287 -0.350 0.000 0.931 9 K CB -0.402 31.806 32.500 -0.486 0.000 0.714 9 K HN 0.516 nan 8.250 nan 0.000 0.440 10 A N 1.325 124.044 122.820 -0.167 0.000 1.898 10 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 10 A C 2.125 179.681 177.584 -0.048 0.000 1.181 10 A CA 1.066 53.051 52.037 -0.086 0.000 0.620 10 A CB -0.549 18.423 19.000 -0.048 0.000 0.819 10 A HN 0.137 nan 8.150 nan 0.000 0.442 11 L N -0.723 120.469 121.223 -0.051 0.000 2.046 11 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 11 L C 2.615 179.450 176.870 -0.058 0.000 1.077 11 L CA 1.936 56.756 54.840 -0.032 0.000 0.747 11 L CB -0.396 41.632 42.059 -0.052 0.000 0.896 11 L HN 0.450 nan 8.230 nan 0.000 0.432 12 K N 0.627 120.952 120.400 -0.125 0.000 2.063 12 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 12 K C 2.157 178.693 176.600 -0.106 0.000 1.048 12 K CA 1.823 58.025 56.287 -0.141 0.000 0.928 12 K CB -0.205 32.157 32.500 -0.230 0.000 0.713 12 K HN 0.318 nan 8.250 nan 0.000 0.442 13 S N 0.053 115.696 115.700 -0.096 0.000 2.547 13 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 13 S C 1.685 176.267 174.600 -0.030 0.000 0.980 13 S CA 0.726 58.885 58.200 -0.069 0.000 0.941 13 S CB -0.403 62.756 63.200 -0.069 0.000 0.763 13 S HN 0.345 nan 8.310 nan 0.000 0.532 14 L N 0.740 121.958 121.223 -0.008 0.000 2.418 14 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 14 L C 0.487 177.363 176.870 0.011 0.000 1.125 14 L CA 0.300 55.154 54.840 0.023 0.000 0.835 14 L CB -0.597 41.511 42.059 0.081 0.000 0.953 14 L HN 0.211 nan 8.230 nan 0.000 0.454 15 D N 0.228 120.624 120.400 -0.007 0.000 2.746 15 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 15 D C 0.971 177.279 176.300 0.013 0.000 1.129 15 D CA 0.468 54.466 54.000 -0.003 0.000 0.691 15 D CB -0.940 39.858 40.800 -0.003 0.000 1.077 15 D HN 0.263 nan 8.370 nan 0.000 0.432 16 L N -0.539 120.692 121.223 0.013 0.000 2.362 16 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 16 L C 2.249 179.138 176.870 0.032 0.000 1.134 16 L CA 0.743 55.592 54.840 0.015 0.000 0.807 16 L CB -0.057 42.002 42.059 0.000 0.000 0.927 16 L HN 0.216 nan 8.230 nan 0.000 0.447 17 L N -0.870 120.380 121.223 0.046 0.000 2.728 17 L HA 0.114 4.454 4.340 -0.000 0.000 0.238 17 L C 2.656 179.585 176.870 0.098 0.000 1.143 17 L CA -0.056 54.843 54.840 0.099 0.000 0.937 17 L CB -0.537 41.591 42.059 0.115 0.000 1.225 17 L HN 0.132 nan 8.230 nan 0.000 0.507 18 K N 0.719 121.158 120.400 0.065 0.000 2.107 18 K HA -0.233 4.087 4.320 -0.000 0.000 0.211 18 K C 1.476 178.116 176.600 0.067 0.000 1.049 18 K CA 2.229 58.550 56.287 0.057 0.000 0.927 18 K CB -0.779 31.743 32.500 0.037 0.000 0.714 18 K HN 0.417 nan 8.250 nan 0.000 0.452 19 N N -0.316 118.428 118.700 0.074 0.000 2.280 19 N HA 0.221 4.961 4.740 -0.000 0.000 0.192 19 N C 0.409 175.974 175.510 0.091 0.000 1.109 19 N CA 0.601 53.694 53.050 0.071 0.000 0.855 19 N CB 0.455 38.975 38.487 0.055 0.000 0.974 19 N HN 0.619 nan 8.380 nan 0.000 0.482 20 A N 2.137 125.037 122.820 0.134 0.000 2.304 20 A HA 0.512 4.832 4.320 -0.000 0.000 0.271 20 A C -1.851 175.830 177.584 0.161 0.000 1.091 20 A CA -0.950 51.189 52.037 0.171 0.000 0.812 20 A CB 0.058 19.255 19.000 0.329 0.000 1.056 20 A HN -0.024 nan 8.150 nan 0.000 0.489 21 P HA 0.279 nan 4.420 nan 0.000 0.274 21 P C 0.889 178.343 177.300 0.256 0.000 1.260 21 P CA 0.348 63.561 63.100 0.188 0.000 0.793 21 P CB 0.543 32.352 31.700 0.181 0.000 1.048 22 A N -0.317 122.666 122.820 0.271 0.000 1.948 22 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 22 A C 1.391 179.142 177.584 0.277 0.000 1.177 22 A CA 1.435 53.630 52.037 0.263 0.000 0.636 22 A CB -1.391 17.785 19.000 0.293 0.000 0.815 22 A HN 0.640 nan 8.150 nan 0.000 0.449 23 W N -3.598 117.847 121.300 0.242 0.000 3.239 23 W HA 0.401 5.061 4.660 -0.000 0.000 0.368 23 W C 0.795 177.656 176.519 0.570 0.000 1.154 23 W CA -0.373 57.182 57.345 0.350 0.000 1.860 23 W CB -0.266 29.390 29.460 0.326 0.000 1.094 23 W HN 0.587 nan 8.180 nan 0.000 0.643 24 W N -1.149 120.378 121.300 0.379 0.000 0.513 24 W HA -0.347 4.313 4.660 -0.000 0.000 0.215 24 W C 0.784 177.419 176.519 0.194 0.000 0.928 24 W CA 0.891 58.384 57.345 0.245 0.000 0.473 24 W CB -1.456 28.137 29.460 0.222 0.000 1.889 24 W HN -0.083 nan 8.180 nan 0.000 0.736 25 W N 5.523 126.747 121.300 -0.128 0.000 2.397 25 W HA 0.275 4.935 4.660 -0.000 0.000 0.327 25 W C -1.649 174.779 176.519 -0.151 0.000 1.421 25 W CA -0.515 56.539 57.345 -0.486 0.000 1.288 25 W CB -0.409 28.817 29.460 -0.390 0.000 1.312 25 W HN -0.059 nan 8.180 nan 0.000 0.559 26 P HA -0.027 nan 4.420 nan 0.000 0.271 26 P C -0.449 177.010 177.300 0.264 0.000 1.216 26 P CA 0.616 63.798 63.100 0.136 0.000 0.771 26 P CB 0.371 32.108 31.700 0.062 0.000 0.864 27 N N -0.802 118.007 118.700 0.181 0.000 2.747 27 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 27 N C 0.109 175.698 175.510 0.132 0.000 1.107 27 N CA 0.315 53.451 53.050 0.143 0.000 0.707 27 N CB -1.356 37.206 38.487 0.125 0.000 1.054 27 N HN 0.666 nan 8.380 nan 0.000 0.555 28 A N 0.179 123.090 122.820 0.151 0.000 2.583 28 A HA 0.308 4.628 4.320 -0.000 0.000 0.231 28 A C 1.451 178.962 177.584 -0.121 0.000 1.065 28 A CA 0.995 53.054 52.037 0.036 0.000 0.760 28 A CB 0.073 19.140 19.000 0.112 0.000 1.001 28 A HN 0.664 nan 8.150 nan 0.000 0.509 29 L N -1.552 119.557 121.223 -0.190 0.000 4.496 29 L HA -0.219 4.121 4.340 -0.000 0.000 0.419 29 L C 0.370 177.268 176.870 0.047 0.000 1.139 29 L CA 1.261 55.991 54.840 -0.185 0.000 0.975 29 L CB -2.078 39.757 42.059 -0.374 0.000 2.099 29 L HN 0.821 nan 8.230 nan 0.000 0.818 30 K N -0.812 119.658 120.400 0.117 0.000 2.395 30 K HA 0.364 4.684 4.320 -0.000 0.000 0.245 30 K C 0.485 177.179 176.600 0.156 0.000 1.017 30 K CA -0.787 55.619 56.287 0.198 0.000 0.852 30 K CB 1.596 34.156 32.500 0.101 0.000 1.311 30 K HN -0.119 nan 8.250 nan 0.000 0.452 31 F N 1.720 121.492 119.950 -0.296 0.000 2.161 31 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 31 F C 2.263 177.922 175.800 -0.234 0.000 1.089 31 F CA 1.755 59.358 58.000 -0.661 0.000 1.282 31 F CB 0.281 38.788 39.000 -0.821 0.000 1.010 31 F HN 0.737 nan 8.300 nan 0.000 0.485 32 E N 0.355 120.475 120.200 -0.133 0.000 2.160 32 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 32 E C 2.204 178.762 176.600 -0.071 0.000 0.991 32 E CA 0.923 57.248 56.400 -0.124 0.000 0.810 32 E CB -0.219 29.486 29.700 0.008 0.000 0.742 32 E HN 0.512 nan 8.360 nan 0.000 0.466 33 A N 1.408 124.197 122.820 -0.051 0.000 1.902 33 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 33 A C 2.199 179.656 177.584 -0.212 0.000 1.181 33 A CA 1.266 53.215 52.037 -0.147 0.000 0.623 33 A CB -0.684 18.177 19.000 -0.232 0.000 0.818 33 A HN 0.454 nan 8.150 nan 0.000 0.443 34 L N -0.386 120.733 121.223 -0.173 0.000 2.027 34 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 34 L C 2.361 179.110 176.870 -0.201 0.000 1.074 34 L CA 1.500 56.252 54.840 -0.146 0.000 0.745 34 L CB -0.296 41.710 42.059 -0.088 0.000 0.898 34 L HN 0.421 nan 8.230 nan 0.000 0.433 35 L N -0.107 120.884 121.223 -0.387 0.000 2.042 35 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 35 L C 2.696 179.556 176.870 -0.015 0.000 1.076 35 L CA 1.410 56.093 54.840 -0.262 0.000 0.749 35 L CB -1.499 40.354 42.059 -0.345 0.000 0.893 35 L HN 0.437 nan 8.230 nan 0.000 0.432 36 G N -0.390 108.481 108.800 0.120 0.000 2.418 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G C 1.796 177.020 174.900 0.539 0.000 1.158 36 G CA 0.810 46.154 45.100 0.406 0.000 0.771 36 G HN 0.468 nan 8.290 nan 0.000 0.545 37 A N 0.045 123.090 122.820 0.375 0.000 1.940 37 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 37 A C 2.592 180.320 177.584 0.240 0.000 1.176 37 A CA 2.033 54.240 52.037 0.284 0.000 0.631 37 A CB -0.526 18.458 19.000 -0.028 0.000 0.814 37 A HN 0.291 nan 8.150 nan 0.000 0.446 38 V N -0.328 119.676 119.914 0.150 0.000 2.346 38 V HA -0.150 3.969 4.120 -0.000 0.000 0.244 38 V C 2.442 178.618 176.094 0.135 0.000 1.037 38 V CA 1.599 63.968 62.300 0.115 0.000 1.029 38 V CB -0.684 31.177 31.823 0.063 0.000 0.663 38 V HN 0.543 nan 8.190 nan 0.000 0.454 39 L N -0.151 121.157 121.223 0.142 0.000 2.291 39 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 39 L C 2.575 179.548 176.870 0.172 0.000 1.120 39 L CA 1.588 56.507 54.840 0.131 0.000 0.799 39 L CB -0.597 41.510 42.059 0.079 0.000 0.925 39 L HN 0.356 nan 8.230 nan 0.000 0.446 40 T N -1.083 113.618 114.554 0.245 0.000 3.035 40 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 40 T C 1.007 175.839 174.700 0.220 0.000 1.109 40 T CA 0.210 62.478 62.100 0.279 0.000 1.119 40 T CB -0.113 69.014 68.868 0.432 0.000 0.900 40 T HN 0.233 nan 8.240 nan 0.000 0.503 41 Q N 1.371 121.278 119.800 0.177 0.000 2.262 41 Q HA -0.056 4.284 4.340 -0.000 0.000 0.298 41 Q C 0.037 176.081 176.000 0.074 0.000 1.083 41 Q CA 0.232 56.098 55.803 0.105 0.000 0.962 41 Q CB 0.096 28.866 28.738 0.053 0.000 1.104 41 Q HN 0.375 nan 8.270 nan 0.000 0.376 42 N N 1.553 120.278 118.700 0.043 0.000 2.753 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 42 N C -0.760 174.869 175.510 0.199 0.000 1.097 42 N CA 1.560 54.627 53.050 0.029 0.000 0.786 42 N CB -0.979 37.360 38.487 -0.247 0.000 1.137 42 N HN 0.641 nan 8.380 nan 0.000 0.566 43 T N -1.270 113.399 114.554 0.191 0.000 2.812 43 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 43 T C -1.136 173.660 174.700 0.161 0.000 1.159 43 T CA -0.343 61.874 62.100 0.196 0.000 1.008 43 T CB 1.587 70.583 68.868 0.214 0.000 1.289 43 T HN -0.079 nan 8.240 nan 0.000 0.514 44 K N 1.443 121.922 120.400 0.133 0.000 2.205 44 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 44 K C 0.730 177.408 176.600 0.129 0.000 1.027 44 K CA -0.358 56.011 56.287 0.136 0.000 0.932 44 K CB 0.673 33.230 32.500 0.095 0.000 1.032 44 K HN 0.619 nan 8.250 nan 0.000 0.466 45 F N 1.617 121.561 119.950 -0.011 0.000 2.216 45 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 45 F C 1.812 177.555 175.800 -0.096 0.000 1.085 45 F CA 1.680 59.623 58.000 -0.094 0.000 1.326 45 F CB 0.221 39.092 39.000 -0.215 0.000 1.027 45 F HN 0.696 nan 8.300 nan 0.000 0.497 46 E N 0.680 120.849 120.200 -0.051 0.000 2.097 46 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 46 E C 2.256 178.749 176.600 -0.178 0.000 1.000 46 E CA 1.437 57.764 56.400 -0.120 0.000 0.804 46 E CB -0.779 28.902 29.700 -0.032 0.000 0.740 46 E HN 0.469 nan 8.360 nan 0.000 0.454 47 A N 0.468 123.214 122.820 -0.123 0.000 1.930 47 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 47 A C 2.471 179.953 177.584 -0.171 0.000 1.175 47 A CA 1.253 53.222 52.037 -0.113 0.000 0.627 47 A CB -0.608 18.364 19.000 -0.046 0.000 0.815 47 A HN 0.157 nan 8.150 nan 0.000 0.443 48 V N 0.161 119.920 119.914 -0.258 0.000 2.343 48 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 48 V C 2.537 178.390 176.094 -0.402 0.000 1.051 48 V CA 1.891 63.998 62.300 -0.322 0.000 1.036 48 V CB -0.743 30.819 31.823 -0.436 0.000 0.654 48 V HN 0.579 nan 8.190 nan 0.000 0.451 49 L N -0.320 120.571 121.223 -0.553 0.000 2.042 49 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 49 L C 2.832 179.559 176.870 -0.237 0.000 1.076 49 L CA 1.692 56.282 54.840 -0.417 0.000 0.749 49 L CB -0.636 41.181 42.059 -0.403 0.000 0.893 49 L HN 0.225 nan 8.230 nan 0.000 0.432 50 K N -0.607 119.672 120.400 -0.201 0.000 2.032 50 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 50 K C 2.289 178.808 176.600 -0.135 0.000 1.048 50 K CA 1.515 57.715 56.287 -0.146 0.000 0.927 50 K CB -0.632 31.793 32.500 -0.125 0.000 0.712 50 K HN 0.393 nan 8.250 nan 0.000 0.441 51 S N 0.941 116.560 115.700 -0.135 0.000 2.370 51 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 51 S C 1.901 176.437 174.600 -0.108 0.000 1.033 51 S CA 1.528 59.661 58.200 -0.111 0.000 1.011 51 S CB -0.364 62.783 63.200 -0.088 0.000 0.852 51 S HN 0.276 nan 8.310 nan 0.000 0.457 52 L N 1.069 122.220 121.223 -0.121 0.000 2.093 52 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 52 L C 2.712 179.522 176.870 -0.100 0.000 1.085 52 L CA 1.153 55.933 54.840 -0.100 0.000 0.755 52 L CB -0.494 41.504 42.059 -0.101 0.000 0.904 52 L HN 0.336 nan 8.230 nan 0.000 0.435 53 E N 0.419 120.550 120.200 -0.114 0.000 2.058 53 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 53 E C 1.934 178.457 176.600 -0.128 0.000 0.997 53 E CA 1.372 57.704 56.400 -0.113 0.000 0.801 53 E CB 0.071 29.705 29.700 -0.111 0.000 0.746 53 E HN 0.448 nan 8.360 nan 0.000 0.450 54 N N 0.713 119.338 118.700 -0.125 0.000 2.036 54 N HA -0.199 4.541 4.740 -0.000 0.000 0.195 54 N C 2.037 177.464 175.510 -0.138 0.000 1.037 54 N CA 1.026 53.997 53.050 -0.132 0.000 0.855 54 N CB -0.560 37.855 38.487 -0.120 0.000 1.033 54 N HN 0.184 nan 8.380 nan 0.000 0.423 55 L N 0.898 122.055 121.223 -0.110 0.000 2.042 55 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 55 L C 2.212 179.016 176.870 -0.110 0.000 1.076 55 L CA 1.318 56.106 54.840 -0.087 0.000 0.749 55 L CB -0.288 41.740 42.059 -0.052 0.000 0.893 55 L HN 0.184 nan 8.230 nan 0.000 0.432 56 K N 0.062 120.388 120.400 -0.123 0.000 2.057 56 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 56 K C 1.759 178.154 176.600 -0.340 0.000 1.050 56 K CA 1.660 57.860 56.287 -0.146 0.000 0.935 56 K CB -0.265 32.177 32.500 -0.097 0.000 0.715 56 K HN 0.408 nan 8.250 nan 0.000 0.439 57 N N 0.404 118.890 118.700 -0.357 0.000 2.381 57 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 57 N C 1.322 176.356 175.510 -0.794 0.000 1.025 57 N CA 0.543 53.271 53.050 -0.536 0.000 0.888 57 N CB 0.067 38.372 38.487 -0.304 0.000 0.965 57 N HN 0.160 nan 8.380 nan 0.000 0.438 58 A N 0.075 122.591 122.820 -0.507 0.000 2.275 58 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 58 A C 0.149 177.636 177.584 -0.161 0.000 1.201 58 A CA -0.294 51.558 52.037 -0.308 0.000 0.843 58 A CB -0.506 18.416 19.000 -0.130 0.000 0.873 58 A HN 0.351 nan 8.150 nan 0.000 0.492 59 F N -2.404 117.542 119.950 -0.007 0.000 3.034 59 F HA -0.292 4.235 4.527 -0.000 0.000 0.286 59 F C 1.067 176.868 175.800 0.002 0.000 0.804 59 F CA 0.556 58.554 58.000 -0.003 0.000 1.161 59 F CB -2.265 36.733 39.000 -0.004 0.000 1.317 59 F HN 0.296 nan 8.300 nan 0.000 0.453 60 I N -1.016 119.602 120.570 0.079 0.000 2.333 60 I HA -0.128 4.042 4.170 -0.000 0.000 0.246 60 I C 1.043 177.203 176.117 0.071 0.000 1.106 60 I CA 0.895 62.235 61.300 0.067 0.000 1.411 60 I CB -0.057 37.962 38.000 0.031 0.000 1.082 60 I HN -0.026 nan 8.210 nan 0.000 0.420 61 L N 1.282 122.539 121.223 0.057 0.000 2.265 61 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 61 L C 0.098 177.013 176.870 0.076 0.000 1.033 61 L CA 0.326 55.206 54.840 0.067 0.000 0.814 61 L CB 0.787 42.877 42.059 0.050 0.000 1.203 61 L HN 0.114 nan 8.230 nan 0.000 0.423 62 E N 1.818 122.064 120.200 0.078 0.000 2.698 62 E HA 0.366 4.716 4.350 -0.000 0.000 0.185 62 E C 0.132 176.766 176.600 0.056 0.000 0.702 62 E CA -0.699 55.752 56.400 0.085 0.000 1.104 62 E CB 0.738 30.498 29.700 0.101 0.000 1.831 62 E HN 0.412 nan 8.360 nan 0.000 0.370 63 N N 0.934 119.662 118.700 0.046 0.000 2.424 63 N HA -0.038 4.702 4.740 -0.000 0.000 0.178 63 N C -0.606 174.919 175.510 0.025 0.000 1.060 63 N CA 0.560 53.632 53.050 0.037 0.000 0.901 63 N CB 0.301 38.809 38.487 0.035 0.000 0.979 63 N HN 0.281 nan 8.380 nan 0.000 0.451 64 D N 0.959 121.365 120.400 0.011 0.000 2.329 64 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 64 D C 0.058 176.332 176.300 -0.043 0.000 1.088 64 D CA -0.367 53.630 54.000 -0.005 0.000 0.835 64 D CB 1.337 42.132 40.800 -0.008 0.000 1.078 64 D HN -0.174 nan 8.370 nan 0.000 0.495 65 D N 2.418 122.789 120.400 -0.049 0.000 2.178 65 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 65 D C 1.473 177.600 176.300 -0.289 0.000 0.974 65 D CA 0.834 54.730 54.000 -0.173 0.000 0.841 65 D CB 0.476 41.207 40.800 -0.115 0.000 0.953 65 D HN 0.513 nan 8.370 nan 0.000 0.478 66 E N 0.331 120.458 120.200 -0.121 0.000 2.106 66 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 66 E C 2.432 178.949 176.600 -0.138 0.000 0.984 66 E CA 0.300 56.637 56.400 -0.105 0.000 0.806 66 E CB -0.116 29.574 29.700 -0.016 0.000 0.750 66 E HN 0.411 nan 8.360 nan 0.000 0.458 67 I N 1.309 121.816 120.570 -0.106 0.000 2.252 67 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 67 I C 1.966 178.009 176.117 -0.123 0.000 1.102 67 I CA 0.901 62.153 61.300 -0.081 0.000 1.385 67 I CB -0.329 37.646 38.000 -0.041 0.000 1.064 67 I HN 0.116 nan 8.210 nan 0.000 0.414 68 N N 0.676 119.262 118.700 -0.191 0.000 2.069 68 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 68 N C 1.872 177.112 175.510 -0.450 0.000 1.031 68 N CA 0.938 53.857 53.050 -0.219 0.000 0.852 68 N CB -0.137 38.260 38.487 -0.150 0.000 1.018 68 N HN 0.148 nan 8.380 nan 0.000 0.423 69 L N 2.018 122.717 121.223 -0.875 0.000 2.012 69 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 69 L C 1.789 178.517 176.870 -0.236 0.000 1.073 69 L CA 1.806 56.142 54.840 -0.840 0.000 0.748 69 L CB -0.386 41.252 42.059 -0.701 0.000 0.891 69 L HN 0.025 nan 8.230 nan 0.000 0.431 70 K N -0.876 119.459 120.400 -0.109 0.000 2.097 70 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 70 K C 2.108 178.801 176.600 0.155 0.000 1.050 70 K CA 0.994 57.340 56.287 0.097 0.000 0.938 70 K CB -0.110 32.439 32.500 0.082 0.000 0.718 70 K HN 0.246 nan 8.250 nan 0.000 0.442 71 K N 0.802 121.235 120.400 0.055 0.000 2.032 71 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 71 K C 2.042 178.707 176.600 0.109 0.000 1.048 71 K CA 1.079 57.418 56.287 0.086 0.000 0.927 71 K CB -0.162 32.370 32.500 0.053 0.000 0.712 71 K HN 0.137 nan 8.250 nan 0.000 0.441 72 I N 0.881 121.509 120.570 0.097 0.000 2.286 72 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 72 I C 2.465 178.625 176.117 0.072 0.000 1.104 72 I CA 0.922 62.293 61.300 0.118 0.000 1.397 72 I CB -1.456 36.676 38.000 0.220 0.000 1.072 72 I HN 0.012 nan 8.210 nan 0.000 0.417 73 A N -0.016 122.820 122.820 0.027 0.000 1.940 73 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 73 A C 1.890 179.307 177.584 -0.278 0.000 1.176 73 A CA 1.640 53.588 52.037 -0.149 0.000 0.631 73 A CB -0.811 18.037 19.000 -0.254 0.000 0.814 73 A HN 0.474 nan 8.150 nan 0.000 0.446 74 Y N -1.500 118.827 120.300 0.045 0.000 2.467 74 Y HA 0.403 4.953 4.550 -0.000 0.000 0.250 74 Y C 0.738 176.668 175.900 0.050 0.000 1.155 74 Y CA -0.875 57.251 58.100 0.044 0.000 1.249 74 Y CB 0.073 38.550 38.460 0.028 0.000 1.146 74 Y HN 0.259 nan 8.280 nan 0.000 0.524 75 I N 1.467 122.128 120.570 0.152 0.000 2.752 75 I HA -0.071 4.099 4.170 -0.000 0.000 0.287 75 I C 0.713 176.896 176.117 0.111 0.000 1.188 75 I CA 0.016 61.385 61.300 0.114 0.000 1.427 75 I CB 0.664 38.712 38.000 0.080 0.000 1.365 75 I HN 0.160 nan 8.210 nan 0.000 0.585 76 E N 5.821 126.081 120.200 0.100 0.000 2.415 76 E HA -0.122 4.227 4.350 -0.000 0.000 0.260 76 E C 0.636 177.308 176.600 0.120 0.000 1.016 76 E CA 0.147 56.615 56.400 0.115 0.000 0.924 76 E CB 0.440 30.193 29.700 0.089 0.000 0.961 76 E HN 0.572 nan 8.360 nan 0.000 0.459 77 F N 4.237 124.210 119.950 0.038 0.000 2.063 77 F HA -0.373 4.154 4.527 -0.000 0.000 0.297 77 F C 2.234 178.064 175.800 0.049 0.000 1.099 77 F CA 2.393 60.415 58.000 0.038 0.000 1.220 77 F CB -0.290 38.728 39.000 0.030 0.000 0.972 77 F HN 0.564 nan 8.300 nan 0.000 0.487 78 S N -0.696 114.987 115.700 -0.028 0.000 2.436 78 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 78 S C 1.990 176.500 174.600 -0.149 0.000 1.014 78 S CA 0.885 59.001 58.200 -0.141 0.000 0.950 78 S CB -0.525 62.745 63.200 0.116 0.000 0.784 78 S HN 0.604 nan 8.310 nan 0.000 0.504 79 K N 0.756 121.106 120.400 -0.083 0.000 2.025 79 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 79 K C 2.141 178.675 176.600 -0.109 0.000 1.049 79 K CA 1.327 57.571 56.287 -0.071 0.000 0.933 79 K CB -0.438 32.050 32.500 -0.020 0.000 0.714 79 K HN 0.334 nan 8.250 nan 0.000 0.438 80 L N 1.042 122.188 121.223 -0.129 0.000 2.046 80 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 80 L C 2.209 178.975 176.870 -0.175 0.000 1.077 80 L CA 2.125 56.891 54.840 -0.124 0.000 0.747 80 L CB -0.883 41.123 42.059 -0.089 0.000 0.896 80 L HN 0.278 nan 8.230 nan 0.000 0.432 81 A N -0.895 121.730 122.820 -0.326 0.000 1.883 81 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 81 A C 2.216 179.726 177.584 -0.124 0.000 1.186 81 A CA 1.774 53.668 52.037 -0.240 0.000 0.624 81 A CB -0.727 17.978 19.000 -0.492 0.000 0.822 81 A HN 0.491 nan 8.150 nan 0.000 0.444 82 E N -0.139 119.957 120.200 -0.173 0.000 2.038 82 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 82 E C 2.149 178.629 176.600 -0.199 0.000 1.000 82 E CA 1.360 57.636 56.400 -0.205 0.000 0.803 82 E CB -0.987 28.628 29.700 -0.142 0.000 0.750 82 E HN 0.636 nan 8.360 nan 0.000 0.448 83 C N -0.211 119.003 119.300 -0.143 0.000 2.413 83 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 83 C C 2.392 177.310 174.990 -0.119 0.000 1.265 83 C CA 1.121 60.066 59.018 -0.122 0.000 1.752 83 C CB -1.058 26.627 27.740 -0.092 0.000 1.998 83 C HN 0.392 nan 8.230 nan 0.000 0.489 84 V N -1.189 118.665 119.914 -0.099 0.000 3.342 84 V HA 0.249 4.369 4.120 -0.000 0.000 0.322 84 V C 1.884 177.949 176.094 -0.048 0.000 1.370 84 V CA 0.282 62.550 62.300 -0.053 0.000 1.170 84 V CB -1.060 30.762 31.823 -0.001 0.000 1.101 84 V HN 0.398 nan 8.190 nan 0.000 0.442 85 R N 1.471 121.855 120.500 -0.193 0.000 2.133 85 R HA -0.151 4.189 4.340 -0.000 0.000 0.245 85 R C -0.258 175.952 176.300 -0.151 0.000 1.137 85 R CA 2.913 58.807 56.100 -0.343 0.000 0.947 85 R CB -1.453 28.551 30.300 -0.493 0.000 0.865 85 R HN 0.509 nan 8.270 nan 0.000 0.437 86 P HA -0.103 nan 4.420 nan 0.000 0.219 86 P C 0.655 177.922 177.300 -0.054 0.000 1.146 86 P CA 1.645 64.688 63.100 -0.095 0.000 0.808 86 P CB 0.109 31.748 31.700 -0.102 0.000 0.779 87 S N -2.109 113.579 115.700 -0.021 0.000 2.605 87 S HA 0.443 4.913 4.470 -0.000 0.000 0.217 87 S C 1.068 175.721 174.600 0.087 0.000 0.958 87 S CA -0.001 58.217 58.200 0.031 0.000 0.919 87 S CB -0.961 62.261 63.200 0.038 0.000 0.780 87 S HN 0.372 nan 8.310 nan 0.000 0.507 88 G N 1.456 110.278 108.800 0.038 0.000 2.860 88 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.553 88 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.553 88 G C -0.221 174.689 174.900 0.018 0.000 1.439 88 G CA -0.579 44.461 45.100 -0.100 0.000 0.879 88 G HN 0.866 nan 8.290 nan 0.000 0.545 89 F N -1.949 118.040 119.950 0.065 0.000 3.048 89 F HA -0.297 4.230 4.527 -0.000 0.000 0.269 89 F C 1.624 177.381 175.800 -0.071 0.000 0.960 89 F CA 1.886 59.857 58.000 -0.049 0.000 0.909 89 F CB -2.369 36.627 39.000 -0.007 0.000 0.837 89 F HN 0.982 nan 8.300 nan 0.000 0.768 90 Y N -1.593 118.740 120.300 0.055 0.000 2.286 90 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 90 Y C 1.939 177.849 175.900 0.016 0.000 1.124 90 Y CA 1.333 59.442 58.100 0.014 0.000 1.178 90 Y CB -0.759 37.667 38.460 -0.056 0.000 1.010 90 Y HN 0.163 nan 8.280 nan 0.000 0.536 91 N N 0.939 119.461 118.700 -0.297 0.000 2.120 91 N HA -0.177 4.562 4.740 -0.000 0.000 0.188 91 N C 1.684 177.319 175.510 0.209 0.000 1.024 91 N CA 1.741 54.828 53.050 0.063 0.000 0.852 91 N CB -0.295 38.265 38.487 0.120 0.000 1.003 91 N HN 0.631 nan 8.380 nan 0.000 0.424 92 Q N 0.897 120.754 119.800 0.095 0.000 2.079 92 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 92 Q C 1.816 177.893 176.000 0.130 0.000 0.974 92 Q CA 1.162 57.034 55.803 0.115 0.000 0.840 92 Q CB 0.014 28.803 28.738 0.084 0.000 0.898 92 Q HN 0.321 nan 8.270 nan 0.000 0.430 93 K N 0.160 120.638 120.400 0.129 0.000 2.155 93 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 93 K C 2.040 178.702 176.600 0.104 0.000 1.052 93 K CA 0.875 57.231 56.287 0.115 0.000 0.948 93 K CB -0.038 32.541 32.500 0.130 0.000 0.728 93 K HN 0.125 nan 8.250 nan 0.000 0.448 94 A N 1.886 124.767 122.820 0.101 0.000 1.873 94 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 94 A C 2.057 179.756 177.584 0.191 0.000 1.186 94 A CA 1.778 53.852 52.037 0.061 0.000 0.616 94 A CB -0.354 18.538 19.000 -0.179 0.000 0.823 94 A HN 0.122 nan 8.150 nan 0.000 0.442 95 K N 0.162 120.775 120.400 0.355 0.000 2.009 95 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 95 K C 2.170 178.850 176.600 0.134 0.000 1.049 95 K CA 2.006 58.466 56.287 0.289 0.000 0.929 95 K CB -0.421 32.209 32.500 0.216 0.000 0.714 95 K HN 0.387 nan 8.250 nan 0.000 0.440 96 R N 0.044 120.607 120.500 0.105 0.000 2.112 96 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 96 R C 2.329 178.668 176.300 0.065 0.000 1.137 96 R CA 2.147 58.285 56.100 0.063 0.000 0.944 96 R CB -0.473 29.862 30.300 0.059 0.000 0.857 96 R HN 0.284 nan 8.270 nan 0.000 0.435 97 L N 0.070 121.338 121.223 0.075 0.000 2.056 97 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 97 L C 2.455 179.375 176.870 0.082 0.000 1.078 97 L CA 1.249 56.130 54.840 0.069 0.000 0.749 97 L CB -0.317 41.773 42.059 0.052 0.000 0.901 97 L HN 0.297 nan 8.230 nan 0.000 0.433 98 I N -0.299 120.322 120.570 0.085 0.000 2.179 98 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 98 I C 2.096 178.230 176.117 0.028 0.000 1.088 98 I CA 1.231 62.568 61.300 0.062 0.000 1.357 98 I CB -0.369 37.685 38.000 0.091 0.000 1.051 98 I HN 0.250 nan 8.210 nan 0.000 0.409 99 D N 0.684 121.105 120.400 0.034 0.000 2.097 99 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 99 D C 1.978 178.296 176.300 0.030 0.000 0.989 99 D CA 1.062 55.066 54.000 0.008 0.000 0.827 99 D CB -0.406 40.389 40.800 -0.007 0.000 0.966 99 D HN 0.143 nan 8.370 nan 0.000 0.456 100 L N 0.941 122.198 121.223 0.056 0.000 1.990 100 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 100 L C 2.106 179.084 176.870 0.179 0.000 1.072 100 L CA 1.881 56.792 54.840 0.119 0.000 0.755 100 L CB -0.909 41.224 42.059 0.124 0.000 0.889 100 L HN -0.128 nan 8.230 nan 0.000 0.432 101 S N -0.026 115.752 115.700 0.130 0.000 2.368 101 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 101 S C 1.893 176.534 174.600 0.067 0.000 1.030 101 S CA 1.083 59.355 58.200 0.120 0.000 0.999 101 S CB -1.110 62.165 63.200 0.125 0.000 0.844 101 S HN 0.737 nan 8.310 nan 0.000 0.459 102 G N 2.325 111.127 108.800 0.005 0.000 2.418 102 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 102 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 102 G C 1.362 176.298 174.900 0.060 0.000 1.158 102 G CA 0.706 45.775 45.100 -0.051 0.000 0.771 102 G HN 0.412 nan 8.290 nan 0.000 0.545 103 N N 0.588 119.369 118.700 0.136 0.000 2.244 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.183 103 N C 2.199 177.997 175.510 0.481 0.000 1.016 103 N CA 0.480 53.687 53.050 0.260 0.000 0.866 103 N CB -0.196 38.401 38.487 0.184 0.000 0.980 103 N HN 0.354 nan 8.380 nan 0.000 0.430 104 I N 0.867 121.734 120.570 0.495 0.000 2.163 104 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 104 I C 2.007 178.277 176.117 0.254 0.000 1.085 104 I CA 0.974 62.512 61.300 0.396 0.000 1.347 104 I CB -0.255 37.816 38.000 0.119 0.000 1.044 104 I HN 0.069 nan 8.210 nan 0.000 0.408 105 L N 0.406 121.727 121.223 0.162 0.000 2.042 105 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 105 L C 2.665 179.592 176.870 0.095 0.000 1.076 105 L CA 1.489 56.403 54.840 0.123 0.000 0.749 105 L CB -0.626 41.499 42.059 0.111 0.000 0.893 105 L HN 0.227 nan 8.230 nan 0.000 0.432 106 K N -0.118 120.333 120.400 0.085 0.000 2.057 106 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 106 K C 1.419 178.004 176.600 -0.026 0.000 1.049 106 K CA 1.868 58.183 56.287 0.046 0.000 0.931 106 K CB 0.073 32.606 32.500 0.056 0.000 0.714 106 K HN 0.265 nan 8.250 nan 0.000 0.440 107 D N -1.215 119.114 120.400 -0.119 0.000 2.301 107 D HA 0.005 4.645 4.640 -0.000 0.000 0.206 107 D C 0.755 176.641 176.300 -0.689 0.000 0.979 107 D CA 0.777 54.490 54.000 -0.479 0.000 0.874 107 D CB 0.275 40.653 40.800 -0.703 0.000 0.968 107 D HN 0.185 nan 8.370 nan 0.000 0.510 108 F N -0.524 119.427 119.950 0.000 0.000 2.746 108 F HA 0.172 4.699 4.527 -0.000 0.000 0.320 108 F C 0.900 176.705 175.800 0.010 0.000 1.097 108 F CA -0.324 57.661 58.000 -0.025 0.000 1.195 108 F CB 0.426 39.400 39.000 -0.044 0.000 1.056 108 F HN -0.342 nan 8.300 nan 0.000 0.562 109 Q N -0.332 119.560 119.800 0.152 0.000 2.374 109 Q HA -0.261 4.079 4.340 -0.000 0.000 0.154 109 Q C 0.426 176.494 176.000 0.113 0.000 1.717 109 Q CA 1.803 57.671 55.803 0.108 0.000 1.142 109 Q CB -1.583 27.200 28.738 0.076 0.000 1.099 109 Q HN 0.520 nan 8.270 nan 0.000 0.912 110 S N -2.436 113.350 115.700 0.144 0.000 2.570 110 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 110 S C 0.094 174.798 174.600 0.172 0.000 1.149 110 S CA -0.409 57.864 58.200 0.123 0.000 0.837 110 S CB 0.894 64.144 63.200 0.084 0.000 1.124 110 S HN 0.179 nan 8.310 nan 0.000 0.465 111 F N 1.532 121.481 119.950 -0.001 0.000 2.186 111 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 111 F C 2.265 178.127 175.800 0.103 0.000 1.090 111 F CA 2.036 60.052 58.000 0.028 0.000 1.307 111 F CB -0.322 38.638 39.000 -0.067 0.000 1.019 111 F HN 0.963 nan 8.300 nan 0.000 0.489 112 E N 0.081 120.277 120.200 -0.006 0.000 2.070 112 E HA -0.339 4.011 4.350 -0.000 0.000 0.197 112 E C 2.038 178.542 176.600 -0.160 0.000 1.004 112 E CA 1.770 58.101 56.400 -0.115 0.000 0.805 112 E CB -0.397 29.293 29.700 -0.017 0.000 0.744 112 E HN 0.451 nan 8.360 nan 0.000 0.451 113 N N -0.477 118.179 118.700 -0.074 0.000 2.216 113 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 113 N C 1.652 177.019 175.510 -0.238 0.000 1.017 113 N CA 1.137 54.133 53.050 -0.091 0.000 0.861 113 N CB -0.398 38.101 38.487 0.020 0.000 0.986 113 N HN 0.252 nan 8.380 nan 0.000 0.428 114 F N 1.609 121.309 119.950 -0.416 0.000 2.120 114 F HA -0.169 4.357 4.527 -0.000 0.000 0.300 114 F C 1.838 177.193 175.800 -0.743 0.000 1.095 114 F CA 1.584 59.095 58.000 -0.814 0.000 1.249 114 F CB -0.125 38.578 39.000 -0.495 0.000 0.995 114 F HN 0.003 nan 8.300 nan 0.000 0.480 115 K N -0.250 119.768 120.400 -0.637 0.000 2.211 115 K HA -0.221 4.099 4.320 -0.000 0.000 0.203 115 K C 2.154 178.417 176.600 -0.560 0.000 1.050 115 K CA 1.539 57.426 56.287 -0.666 0.000 0.945 115 K CB -0.295 31.885 32.500 -0.533 0.000 0.732 115 K HN 0.510 nan 8.250 nan 0.000 0.451 116 Q N 0.388 119.909 119.800 -0.464 0.000 2.123 116 Q HA -0.086 4.254 4.340 -0.000 0.000 0.196 116 Q C 1.289 177.066 176.000 -0.371 0.000 0.958 116 Q CA 0.925 56.527 55.803 -0.335 0.000 0.841 116 Q CB 0.505 29.109 28.738 -0.223 0.000 0.915 116 Q HN 0.102 nan 8.270 nan 0.000 0.455 117 E N -0.011 119.881 120.200 -0.513 0.000 2.415 117 E HA 0.069 4.418 4.350 -0.000 0.000 0.197 117 E C 0.094 176.319 176.600 -0.626 0.000 1.007 117 E CA -0.055 56.077 56.400 -0.446 0.000 0.890 117 E CB 0.504 30.047 29.700 -0.262 0.000 0.891 117 E HN 0.128 nan 8.360 nan 0.000 0.496 118 V N 2.684 121.963 119.914 -1.058 0.000 2.763 118 V HA 0.041 4.161 4.120 -0.000 0.000 0.306 118 V C 0.249 176.114 176.094 -0.380 0.000 1.059 118 V CA 0.641 62.371 62.300 -0.951 0.000 1.138 118 V CB 0.712 31.675 31.823 -1.434 0.000 0.940 118 V HN 0.341 nan 8.190 nan 0.000 0.489 119 T N 3.819 118.318 114.554 -0.092 0.000 2.942 119 T HA 0.419 4.769 4.350 -0.000 0.000 0.289 119 T C 0.929 175.692 174.700 0.107 0.000 1.044 119 T CA -0.545 61.563 62.100 0.013 0.000 1.023 119 T CB 1.478 70.393 68.868 0.079 0.000 1.123 119 T HN 0.646 nan 8.240 nan 0.000 0.512 120 R N 0.181 120.722 120.500 0.069 0.000 2.091 120 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 120 R C 1.697 178.063 176.300 0.110 0.000 1.136 120 R CA 1.918 58.065 56.100 0.078 0.000 0.959 120 R CB -0.344 29.978 30.300 0.036 0.000 0.856 120 R HN 0.764 nan 8.270 nan 0.000 0.437 121 E N -0.635 119.633 120.200 0.113 0.000 2.110 121 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 121 E C 1.311 178.003 176.600 0.153 0.000 0.988 121 E CA 1.359 57.821 56.400 0.103 0.000 0.804 121 E CB -0.453 29.299 29.700 0.087 0.000 0.745 121 E HN 0.455 nan 8.360 nan 0.000 0.458 122 W N 0.888 122.231 121.300 0.072 0.000 2.335 122 W HA -0.151 4.509 4.660 -0.000 0.000 0.311 122 W C 1.628 178.227 176.519 0.133 0.000 1.213 122 W CA 1.486 58.907 57.345 0.127 0.000 1.274 122 W CB -0.171 29.430 29.460 0.235 0.000 1.148 122 W HN 0.030 nan 8.180 nan 0.000 0.498 123 L N -0.115 121.365 121.223 0.429 0.000 2.056 123 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 123 L C 2.449 179.342 176.870 0.037 0.000 1.078 123 L CA 1.109 56.119 54.840 0.284 0.000 0.749 123 L CB -0.962 41.280 42.059 0.304 0.000 0.901 123 L HN 0.017 nan 8.230 nan 0.000 0.433 124 L N -0.476 120.762 121.223 0.025 0.000 2.265 124 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 124 L C 1.463 178.282 176.870 -0.086 0.000 1.117 124 L CA 0.716 55.536 54.840 -0.034 0.000 0.782 124 L CB -0.445 41.598 42.059 -0.026 0.000 0.914 124 L HN 0.289 nan 8.230 nan 0.000 0.441 125 D N -0.763 119.551 120.400 -0.143 0.000 2.349 125 D HA -0.016 4.624 4.640 -0.000 0.000 0.224 125 D C 0.560 176.693 176.300 -0.277 0.000 1.029 125 D CA 0.477 54.352 54.000 -0.207 0.000 0.879 125 D CB 0.189 40.839 40.800 -0.250 0.000 0.906 125 D HN 0.234 nan 8.370 nan 0.000 0.528 126 Q N 0.974 120.606 119.800 -0.279 0.000 2.349 126 Q HA 0.138 4.478 4.340 -0.000 0.000 0.254 126 Q C 0.025 175.948 176.000 -0.128 0.000 0.980 126 Q CA -0.394 55.261 55.803 -0.245 0.000 0.924 126 Q CB 1.335 29.930 28.738 -0.237 0.000 1.209 126 Q HN -0.006 nan 8.270 nan 0.000 0.445 127 K N 0.814 121.148 120.400 -0.110 0.000 2.441 127 K HA 0.019 4.339 4.320 -0.000 0.000 0.273 127 K C 0.927 177.498 176.600 -0.048 0.000 1.090 127 K CA 1.432 57.675 56.287 -0.073 0.000 1.158 127 K CB -0.312 32.150 32.500 -0.064 0.000 0.847 127 K HN 0.849 nan 8.250 nan 0.000 0.483 128 G N 3.687 112.460 108.800 -0.046 0.000 2.194 128 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 128 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 128 G C 0.117 175.001 174.900 -0.026 0.000 0.987 128 G CA 0.021 45.100 45.100 -0.034 0.000 0.635 128 G HN 0.582 nan 8.290 nan 0.000 0.520 129 I N 2.540 123.095 120.570 -0.026 0.000 2.301 129 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 129 I C 1.374 177.472 176.117 -0.032 0.000 1.046 129 I CA 0.049 61.344 61.300 -0.008 0.000 1.282 129 I CB 1.021 39.032 38.000 0.019 0.000 1.409 129 I HN 0.172 nan 8.210 nan 0.000 0.484 130 G N 4.838 113.615 108.800 -0.037 0.000 2.580 130 G HA2 0.213 4.172 3.960 -0.000 0.000 0.278 130 G HA3 0.213 4.172 3.960 -0.000 0.000 0.278 130 G C 0.626 175.452 174.900 -0.123 0.000 1.212 130 G CA -0.475 44.577 45.100 -0.081 0.000 0.939 130 G HN 0.625 nan 8.290 nan 0.000 0.513 131 K N -0.701 119.542 120.400 -0.261 0.000 2.026 131 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 131 K C 2.261 178.659 176.600 -0.337 0.000 1.048 131 K CA 1.657 57.675 56.287 -0.450 0.000 0.929 131 K CB -0.059 31.850 32.500 -0.985 0.000 0.713 131 K HN 0.700 nan 8.250 nan 0.000 0.439 132 E N 0.650 120.722 120.200 -0.213 0.000 2.038 132 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 132 E C 1.958 178.631 176.600 0.122 0.000 1.000 132 E CA 1.583 58.056 56.400 0.123 0.000 0.803 132 E CB 0.086 29.925 29.700 0.232 0.000 0.750 132 E HN 0.116 nan 8.360 nan 0.000 0.448 133 S N 0.338 116.091 115.700 0.089 0.000 2.359 133 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 133 S C 2.027 176.681 174.600 0.089 0.000 1.035 133 S CA 1.072 59.338 58.200 0.111 0.000 1.018 133 S CB -0.421 62.833 63.200 0.090 0.000 0.876 133 S HN 0.511 nan 8.310 nan 0.000 0.448 134 A N 2.180 125.032 122.820 0.052 0.000 1.873 134 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 134 A C 1.824 179.447 177.584 0.065 0.000 1.193 134 A CA 2.127 54.202 52.037 0.065 0.000 0.629 134 A CB -0.947 18.065 19.000 0.021 0.000 0.826 134 A HN 0.406 nan 8.150 nan 0.000 0.447 135 D N -0.269 120.163 120.400 0.053 0.000 2.144 135 D HA 0.005 4.645 4.640 -0.000 0.000 0.200 135 D C 2.171 178.523 176.300 0.088 0.000 0.978 135 D CA 1.418 55.461 54.000 0.072 0.000 0.833 135 D CB -0.433 40.440 40.800 0.122 0.000 0.961 135 D HN 0.455 nan 8.370 nan 0.000 0.470 136 A N 0.522 123.421 122.820 0.133 0.000 1.930 136 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 136 A C 2.329 179.930 177.584 0.027 0.000 1.175 136 A CA 0.659 52.803 52.037 0.179 0.000 0.627 136 A CB -0.598 18.514 19.000 0.186 0.000 0.815 136 A HN 0.171 nan 8.150 nan 0.000 0.443 137 I N -0.340 120.246 120.570 0.027 0.000 2.179 137 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 137 I C 2.406 178.542 176.117 0.031 0.000 1.088 137 I CA 1.150 62.477 61.300 0.046 0.000 1.357 137 I CB -0.306 37.788 38.000 0.157 0.000 1.051 137 I HN 0.301 nan 8.210 nan 0.000 0.409 138 L N -0.300 120.933 121.223 0.017 0.000 2.017 138 L HA -0.294 4.046 4.340 -0.000 0.000 0.208 138 L C 2.810 179.655 176.870 -0.041 0.000 1.073 138 L CA 1.412 56.231 54.840 -0.035 0.000 0.745 138 L CB -0.592 41.454 42.059 -0.023 0.000 0.894 138 L HN 0.500 nan 8.230 nan 0.000 0.432 139 C N -0.922 118.353 119.300 -0.042 0.000 2.543 139 C HA -0.158 4.302 4.460 -0.000 0.000 0.281 139 C C 2.742 177.676 174.990 -0.093 0.000 1.276 139 C CA 0.431 59.393 59.018 -0.092 0.000 1.700 139 C CB -0.652 26.922 27.740 -0.278 0.000 2.093 139 C HN 0.482 nan 8.230 nan 0.000 0.488 140 Y N 0.949 121.243 120.300 -0.010 0.000 2.420 140 Y HA 0.242 4.792 4.550 -0.000 0.000 0.292 140 Y C 2.539 178.294 175.900 -0.242 0.000 1.119 140 Y CA 1.201 59.244 58.100 -0.095 0.000 1.229 140 Y CB -0.419 37.802 38.460 -0.399 0.000 1.026 140 Y HN 0.415 nan 8.280 nan 0.000 0.554 141 A N -1.983 120.797 122.820 -0.066 0.000 1.973 141 A HA 0.019 4.339 4.320 -0.000 0.000 0.210 141 A C 1.626 179.178 177.584 -0.053 0.000 1.200 141 A CA 1.023 53.055 52.037 -0.009 0.000 0.707 141 A CB -0.787 18.289 19.000 0.128 0.000 0.862 141 A HN 0.439 nan 8.150 nan 0.000 0.461 142 C N -1.164 118.076 119.300 -0.101 0.000 3.038 142 C HA 0.599 5.059 4.460 -0.000 0.000 0.279 142 C C 1.599 176.491 174.990 -0.163 0.000 1.276 142 C CA -0.305 58.603 59.018 -0.183 0.000 1.697 142 C CB -0.857 26.729 27.740 -0.257 0.000 2.032 142 C HN 1.088 nan 8.230 nan 0.000 0.636 143 A N 0.941 123.679 122.820 -0.137 0.000 2.783 143 A HA -0.199 4.120 4.320 -0.000 0.000 0.292 143 A C 0.250 177.880 177.584 0.076 0.000 1.495 143 A CA 1.043 53.089 52.037 0.015 0.000 0.787 143 A CB -1.449 17.530 19.000 -0.036 0.000 1.017 143 A HN 0.610 nan 8.150 nan 0.000 0.516 144 K N 0.268 120.687 120.400 0.031 0.000 2.098 144 K HA 0.334 4.654 4.320 -0.000 0.000 0.257 144 K C 0.281 176.944 176.600 0.105 0.000 0.999 144 K CA -0.432 55.873 56.287 0.030 0.000 0.924 144 K CB 0.464 32.950 32.500 -0.024 0.000 1.028 144 K HN 0.545 nan 8.250 nan 0.000 0.466 145 E N 1.307 121.580 120.200 0.121 0.000 1.972 145 E HA 0.155 4.505 4.350 -0.000 0.000 0.292 145 E C -0.894 175.863 176.600 0.262 0.000 1.193 145 E CA -0.182 56.369 56.400 0.251 0.000 1.228 145 E CB 0.301 30.114 29.700 0.189 0.000 1.167 145 E HN 0.086 nan 8.360 nan 0.000 0.479 146 V N 3.059 123.080 119.914 0.179 0.000 2.623 146 V HA 0.273 4.393 4.120 -0.000 0.000 0.304 146 V C -0.437 175.522 176.094 -0.225 0.000 1.054 146 V CA -0.734 61.534 62.300 -0.054 0.000 0.882 146 V CB 1.981 33.799 31.823 -0.008 0.000 1.002 146 V HN 0.548 nan 8.190 nan 0.000 0.424 147 M N 4.975 124.257 119.600 -0.531 0.000 2.129 147 M HA 0.541 5.021 4.480 -0.000 0.000 0.348 147 M C -0.726 175.426 176.300 -0.247 0.000 1.116 147 M CA -0.443 54.583 55.300 -0.457 0.000 1.022 147 M CB 1.375 33.554 32.600 -0.701 0.000 1.599 147 M HN 0.501 nan 8.290 nan 0.000 0.449 148 V N 6.056 125.851 119.914 -0.199 0.000 2.655 148 V HA 0.227 4.347 4.120 -0.000 0.000 0.300 148 V C 0.104 175.989 176.094 -0.348 0.000 1.044 148 V CA -0.236 61.934 62.300 -0.216 0.000 1.095 148 V CB 0.689 32.310 31.823 -0.338 0.000 0.952 148 V HN 0.738 nan 8.190 nan 0.000 0.485 149 V N 1.466 121.210 119.914 -0.283 0.000 3.155 149 V HA 1.050 5.170 4.120 -0.000 0.000 0.313 149 V C -0.950 175.056 176.094 -0.147 0.000 1.162 149 V CA -0.731 61.378 62.300 -0.319 0.000 1.048 149 V CB 2.353 33.912 31.823 -0.441 0.000 1.092 149 V HN 0.913 nan 8.190 nan 0.000 0.447 150 D N -1.372 119.016 120.400 -0.020 0.000 2.865 150 D HA 0.220 4.860 4.640 -0.000 0.000 0.343 150 D C 0.518 176.891 176.300 0.122 0.000 1.372 150 D CA -0.003 54.067 54.000 0.117 0.000 0.862 150 D CB 1.341 42.274 40.800 0.221 0.000 1.425 150 D HN 0.407 nan 8.370 nan 0.000 0.501 151 K N -0.904 119.543 120.400 0.077 0.000 2.057 151 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 151 K C 1.989 178.689 176.600 0.168 0.000 1.049 151 K CA 1.741 58.082 56.287 0.091 0.000 0.931 151 K CB -1.316 31.166 32.500 -0.030 0.000 0.714 151 K HN 0.497 nan 8.250 nan 0.000 0.440 152 Y N 1.024 121.420 120.300 0.160 0.000 2.069 152 Y HA -0.297 4.253 4.550 -0.000 0.000 0.278 152 Y C 2.949 178.942 175.900 0.156 0.000 1.175 152 Y CA 1.796 59.977 58.100 0.135 0.000 1.134 152 Y CB -0.258 38.239 38.460 0.062 0.000 0.965 152 Y HN 0.244 nan 8.280 nan 0.000 0.498 153 S N -0.914 114.955 115.700 0.282 0.000 2.368 153 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 153 S C 1.669 176.486 174.600 0.363 0.000 1.029 153 S CA 1.228 59.552 58.200 0.206 0.000 0.988 153 S CB -0.784 62.373 63.200 -0.071 0.000 0.838 153 S HN 0.500 nan 8.310 nan 0.000 0.462 154 Y N 2.662 123.068 120.300 0.177 0.000 2.081 154 Y HA -0.197 4.353 4.550 -0.000 0.000 0.280 154 Y C 1.865 177.849 175.900 0.140 0.000 1.163 154 Y CA 1.443 59.621 58.100 0.130 0.000 1.135 154 Y CB -0.600 37.902 38.460 0.071 0.000 0.970 154 Y HN 0.146 nan 8.280 nan 0.000 0.498 155 L N -1.367 119.894 121.223 0.064 0.000 2.093 155 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 155 L C 2.414 179.313 176.870 0.048 0.000 1.085 155 L CA 1.468 56.285 54.840 -0.037 0.000 0.755 155 L CB -0.824 41.321 42.059 0.143 0.000 0.904 155 L HN 0.312 nan 8.230 nan 0.000 0.435 156 F N 0.502 120.484 119.950 0.052 0.000 2.095 156 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 156 F C 2.313 178.110 175.800 -0.006 0.000 1.104 156 F CA 1.546 59.581 58.000 0.059 0.000 1.232 156 F CB -0.041 39.008 39.000 0.081 0.000 0.987 156 F HN -0.121 nan 8.300 nan 0.000 0.475 157 L N 0.551 121.778 121.223 0.006 0.000 2.056 157 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 157 L C 2.622 179.304 176.870 -0.313 0.000 1.078 157 L CA 1.611 56.329 54.840 -0.203 0.000 0.749 157 L CB -0.651 41.325 42.059 -0.139 0.000 0.901 157 L HN 0.210 nan 8.230 nan 0.000 0.433 158 K N -0.031 120.171 120.400 -0.331 0.000 2.063 158 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 158 K C 2.330 178.782 176.600 -0.247 0.000 1.048 158 K CA 1.805 57.883 56.287 -0.348 0.000 0.928 158 K CB 0.006 32.186 32.500 -0.532 0.000 0.713 158 K HN -0.018 nan 8.250 nan 0.000 0.442 159 K N 0.910 121.176 120.400 -0.223 0.000 2.057 159 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 159 K C 2.022 178.501 176.600 -0.201 0.000 1.049 159 K CA 1.275 57.460 56.287 -0.170 0.000 0.931 159 K CB -0.433 31.999 32.500 -0.113 0.000 0.714 159 K HN 0.364 nan 8.250 nan 0.000 0.440 160 L N -0.962 120.082 121.223 -0.299 0.000 2.622 160 L HA 0.166 4.506 4.340 -0.000 0.000 0.233 160 L C 1.623 178.373 176.870 -0.199 0.000 1.156 160 L CA 0.865 55.542 54.840 -0.273 0.000 0.866 160 L CB -0.160 41.674 42.059 -0.375 0.000 0.980 160 L HN 0.655 nan 8.230 nan 0.000 0.448 161 G N 0.455 109.139 108.800 -0.193 0.000 2.168 161 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.197 161 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.197 161 G C 0.033 174.832 174.900 -0.168 0.000 0.997 161 G CA -0.524 44.485 45.100 -0.150 0.000 0.658 161 G HN 0.235 nan 8.290 nan 0.000 0.513 162 I N 1.278 121.706 120.570 -0.238 0.000 2.410 162 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 162 I C -0.090 175.864 176.117 -0.272 0.000 1.009 162 I CA -0.711 60.424 61.300 -0.274 0.000 1.111 162 I CB 1.870 39.613 38.000 -0.428 0.000 1.262 162 I HN 0.248 nan 8.210 nan 0.000 0.443 163 E N 8.372 128.468 120.200 -0.172 0.000 2.113 163 E HA 0.540 4.890 4.350 -0.000 0.000 0.273 163 E C -1.293 175.319 176.600 0.020 0.000 0.924 163 E CA -0.457 55.890 56.400 -0.088 0.000 0.764 163 E CB 0.993 30.674 29.700 -0.031 0.000 1.104 163 E HN 0.550 nan 8.360 nan 0.000 0.406 164 I N 5.076 125.720 120.570 0.123 0.000 2.521 164 I HA 0.159 4.328 4.170 -0.000 0.000 0.277 164 I C 0.879 177.135 176.117 0.232 0.000 1.054 164 I CA -0.487 60.892 61.300 0.132 0.000 1.117 164 I CB 1.508 39.517 38.000 0.015 0.000 1.217 164 I HN 0.628 nan 8.210 nan 0.000 0.469 165 E N 2.428 122.692 120.200 0.107 0.000 2.072 165 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 165 E C 0.340 176.877 176.600 -0.105 0.000 0.982 165 E CA 0.943 57.243 56.400 -0.167 0.000 0.803 165 E CB 0.196 29.814 29.700 -0.137 0.000 0.755 165 E HN 0.657 nan 8.360 nan 0.000 0.453 166 D N -0.738 119.660 120.400 -0.003 0.000 2.458 166 D HA -0.101 4.539 4.640 -0.000 0.000 0.243 166 D C 0.783 177.140 176.300 0.095 0.000 1.146 166 D CA 0.084 54.111 54.000 0.045 0.000 0.877 166 D CB 0.522 41.356 40.800 0.057 0.000 1.176 166 D HN 0.001 nan 8.370 nan 0.000 0.461 167 Y N 3.270 123.575 120.300 0.008 0.000 2.128 167 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 167 Y C 1.551 177.487 175.900 0.060 0.000 1.154 167 Y CA 1.746 59.865 58.100 0.031 0.000 1.149 167 Y CB 0.146 38.614 38.460 0.012 0.000 0.976 167 Y HN 0.508 nan 8.280 nan 0.000 0.505 168 D N 0.037 120.647 120.400 0.350 0.000 2.144 168 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 168 D C 1.904 178.309 176.300 0.176 0.000 0.978 168 D CA 1.648 55.809 54.000 0.268 0.000 0.833 168 D CB -0.235 40.669 40.800 0.174 0.000 0.961 168 D HN 0.600 nan 8.370 nan 0.000 0.470 169 E N 0.524 120.813 120.200 0.149 0.000 2.106 169 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 169 E C 2.262 178.974 176.600 0.186 0.000 0.984 169 E CA 0.130 56.630 56.400 0.167 0.000 0.806 169 E CB 0.029 29.802 29.700 0.123 0.000 0.750 169 E HN 0.205 nan 8.360 nan 0.000 0.458 170 L N 1.243 122.544 121.223 0.130 0.000 2.017 170 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 170 L C 2.777 179.799 176.870 0.254 0.000 1.073 170 L CA 1.739 56.676 54.840 0.162 0.000 0.745 170 L CB -0.336 41.777 42.059 0.090 0.000 0.894 170 L HN 0.246 nan 8.230 nan 0.000 0.432 171 Q N -0.986 118.861 119.800 0.079 0.000 2.061 171 Q HA -0.322 4.018 4.340 -0.000 0.000 0.204 171 Q C 2.239 178.341 176.000 0.170 0.000 0.984 171 Q CA 2.061 57.904 55.803 0.066 0.000 0.846 171 Q CB -0.396 28.334 28.738 -0.014 0.000 0.902 171 Q HN 0.599 nan 8.270 nan 0.000 0.421 172 H N -0.830 118.293 119.070 0.088 0.000 2.352 172 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 172 H C 1.970 177.349 175.328 0.085 0.000 1.097 172 H CA 1.447 57.539 56.048 0.073 0.000 1.311 172 H CB -0.190 29.615 29.762 0.072 0.000 1.377 172 H HN 0.449 nan 8.280 nan 0.000 0.504 173 F N 0.539 120.457 119.950 -0.052 0.000 2.120 173 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 173 F C 1.778 177.462 175.800 -0.194 0.000 1.095 173 F CA 1.514 59.402 58.000 -0.186 0.000 1.249 173 F CB -0.622 38.245 39.000 -0.221 0.000 0.995 173 F HN 0.047 nan 8.300 nan 0.000 0.480 174 F N 0.859 120.798 119.950 -0.019 0.000 2.234 174 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 174 F C 2.378 178.081 175.800 -0.162 0.000 1.089 174 F CA 1.477 59.393 58.000 -0.139 0.000 1.343 174 F CB -0.571 38.339 39.000 -0.151 0.000 1.040 174 F HN -0.006 nan 8.300 nan 0.000 0.498 175 E N 0.434 120.644 120.200 0.016 0.000 2.072 175 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 175 E C 2.174 178.809 176.600 0.059 0.000 0.982 175 E CA 1.284 57.695 56.400 0.020 0.000 0.803 175 E CB -0.175 29.490 29.700 -0.059 0.000 0.755 175 E HN 0.437 nan 8.360 nan 0.000 0.453 176 K N 0.501 120.803 120.400 -0.162 0.000 2.097 176 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 176 K C 2.203 178.708 176.600 -0.159 0.000 1.049 176 K CA 1.563 57.713 56.287 -0.228 0.000 0.933 176 K CB -0.466 31.720 32.500 -0.523 0.000 0.717 176 K HN 0.078 nan 8.250 nan 0.000 0.442 177 G N 1.433 110.106 108.800 -0.211 0.000 2.432 177 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 177 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 177 G C 1.529 176.445 174.900 0.025 0.000 1.135 177 G CA 0.891 45.921 45.100 -0.117 0.000 0.767 177 G HN 0.190 nan 8.290 nan 0.000 0.550 178 V N 0.291 120.280 119.914 0.126 0.000 2.255 178 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 178 V C 2.811 178.910 176.094 0.008 0.000 1.038 178 V CA 2.078 64.460 62.300 0.136 0.000 1.008 178 V CB -0.835 31.175 31.823 0.312 0.000 0.645 178 V HN 0.371 nan 8.190 nan 0.000 0.449 179 Q N -0.034 119.797 119.800 0.052 0.000 2.133 179 Q HA -0.304 4.036 4.340 -0.000 0.000 0.208 179 Q C 2.207 178.177 176.000 -0.050 0.000 0.991 179 Q CA 2.227 58.038 55.803 0.013 0.000 0.867 179 Q CB -0.232 28.540 28.738 0.056 0.000 0.911 179 Q HN 0.685 nan 8.270 nan 0.000 0.417 180 E N -0.094 120.062 120.200 -0.074 0.000 2.274 180 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 180 E C 0.347 176.842 176.600 -0.174 0.000 0.996 180 E CA 0.466 56.804 56.400 -0.102 0.000 0.840 180 E CB 0.286 29.929 29.700 -0.095 0.000 0.772 180 E HN 0.268 nan 8.360 nan 0.000 0.491 181 N N 0.455 118.996 118.700 -0.265 0.000 2.571 181 N HA 0.035 4.775 4.740 -0.000 0.000 0.298 181 N C 0.511 175.771 175.510 -0.416 0.000 1.671 181 N CA 0.006 52.762 53.050 -0.491 0.000 0.900 181 N CB 0.997 38.827 38.487 -1.095 0.000 1.365 181 N HN 0.056 nan 8.380 nan 0.000 0.493 182 L N 1.322 122.409 121.223 -0.226 0.000 1.989 182 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 182 L C 1.677 178.459 176.870 -0.147 0.000 1.071 182 L CA 1.958 56.704 54.840 -0.156 0.000 0.749 182 L CB -0.422 41.574 42.059 -0.105 0.000 0.890 182 L HN 0.156 nan 8.230 nan 0.000 0.431 183 N N -0.800 117.816 118.700 -0.140 0.000 2.166 183 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 183 N C 1.821 177.276 175.510 -0.093 0.000 1.019 183 N CA 1.541 54.532 53.050 -0.099 0.000 0.856 183 N CB -0.239 38.199 38.487 -0.082 0.000 0.993 183 N HN 0.393 nan 8.380 nan 0.000 0.426 184 S N 0.711 116.309 115.700 -0.169 0.000 2.406 184 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 184 S C 2.082 176.688 174.600 0.010 0.000 1.020 184 S CA 0.822 58.951 58.200 -0.118 0.000 0.965 184 S CB -0.095 62.956 63.200 -0.250 0.000 0.798 184 S HN 0.458 nan 8.310 nan 0.000 0.488 185 A N 2.043 124.810 122.820 -0.087 0.000 1.855 185 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 185 A C 2.089 179.769 177.584 0.159 0.000 1.191 185 A CA 0.971 53.093 52.037 0.141 0.000 0.613 185 A CB -0.805 18.225 19.000 0.051 0.000 0.829 185 A HN 0.420 nan 8.150 nan 0.000 0.442 186 L N -0.626 120.636 121.223 0.064 0.000 2.079 186 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 186 L C 2.992 179.942 176.870 0.133 0.000 1.081 186 L CA 1.219 56.111 54.840 0.088 0.000 0.752 186 L CB -0.662 41.391 42.059 -0.010 0.000 0.896 186 L HN 0.467 nan 8.230 nan 0.000 0.433 187 A N 0.018 122.879 122.820 0.069 0.000 2.121 187 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 187 A C 2.185 179.780 177.584 0.019 0.000 1.154 187 A CA 0.920 52.982 52.037 0.042 0.000 0.679 187 A CB -0.551 18.462 19.000 0.021 0.000 0.795 187 A HN 0.414 nan 8.150 nan 0.000 0.458 188 L N -2.247 118.979 121.223 0.005 0.000 2.265 188 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 188 L C 2.092 178.742 176.870 -0.366 0.000 1.117 188 L CA 0.965 55.691 54.840 -0.190 0.000 0.782 188 L CB -0.566 41.315 42.059 -0.296 0.000 0.914 188 L HN 0.491 nan 8.230 nan 0.000 0.441 189 Y N -0.325 119.954 120.300 -0.035 0.000 2.581 189 Y HA 0.074 4.624 4.550 -0.000 0.000 0.221 189 Y C 1.936 177.819 175.900 -0.029 0.000 1.013 189 Y CA 0.224 58.300 58.100 -0.040 0.000 1.293 189 Y CB 0.292 38.717 38.460 -0.059 0.000 1.082 189 Y HN -0.091 nan 8.280 nan 0.000 0.482 190 E N -1.710 118.584 120.200 0.157 0.000 2.642 190 E HA 0.097 4.447 4.350 -0.000 0.000 0.206 190 E C -0.767 175.862 176.600 0.048 0.000 0.939 190 E CA 0.281 56.724 56.400 0.071 0.000 1.372 190 E CB 0.377 30.112 29.700 0.057 0.000 1.334 190 E HN 0.364 nan 8.360 nan 0.000 0.709 191 N N 1.033 119.763 118.700 0.051 0.000 2.818 191 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 191 N C 0.820 176.335 175.510 0.008 0.000 1.108 191 N CA 1.680 54.740 53.050 0.017 0.000 0.745 191 N CB -2.222 36.270 38.487 0.008 0.000 1.104 191 N HN 0.460 nan 8.380 nan 0.000 0.557 192 T N -2.438 112.126 114.554 0.016 0.000 3.033 192 T HA 0.258 4.608 4.350 -0.000 0.000 0.248 192 T C 1.207 175.889 174.700 -0.030 0.000 1.040 192 T CA 0.533 62.637 62.100 0.007 0.000 1.133 192 T CB 0.306 69.192 68.868 0.030 0.000 0.895 192 T HN 0.509 nan 8.240 nan 0.000 0.465 193 I N 1.173 121.689 120.570 -0.090 0.000 2.793 193 I HA 0.722 4.892 4.170 -0.000 0.000 0.313 193 I C 0.065 176.060 176.117 -0.202 0.000 0.998 193 I CA -1.230 59.958 61.300 -0.187 0.000 1.140 193 I CB 1.774 39.552 38.000 -0.369 0.000 1.327 193 I HN 0.113 nan 8.210 nan 0.000 0.491 194 S N 3.712 119.282 115.700 -0.217 0.000 2.669 194 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 194 S C 0.754 175.175 174.600 -0.299 0.000 1.225 194 S CA -0.689 57.401 58.200 -0.184 0.000 0.991 194 S CB 1.536 64.688 63.200 -0.080 0.000 0.987 194 S HN 0.839 nan 8.310 nan 0.000 0.552 195 L N 1.370 122.431 121.223 -0.269 0.000 2.083 195 L HA 0.102 4.441 4.340 -0.000 0.000 0.209 195 L C 2.520 179.099 176.870 -0.485 0.000 1.083 195 L CA 2.239 56.828 54.840 -0.419 0.000 0.752 195 L CB -1.592 40.249 42.059 -0.364 0.000 0.899 195 L HN 0.931 nan 8.230 nan 0.000 0.433 196 A N -0.998 121.682 122.820 -0.234 0.000 1.902 196 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 196 A C 2.341 179.726 177.584 -0.331 0.000 1.181 196 A CA 1.895 53.889 52.037 -0.072 0.000 0.623 196 A CB -0.690 18.413 19.000 0.170 0.000 0.818 196 A HN 0.655 nan 8.150 nan 0.000 0.443 197 Q N -0.715 118.648 119.800 -0.730 0.000 2.119 197 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 197 Q C 2.053 177.628 176.000 -0.708 0.000 0.972 197 Q CA 1.316 56.343 55.803 -1.293 0.000 0.847 197 Q CB -0.210 27.720 28.738 -1.347 0.000 0.903 197 Q HN 0.696 nan 8.270 nan 0.000 0.433 198 L N -0.202 120.676 121.223 -0.576 0.000 2.012 198 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 198 L C 1.960 178.768 176.870 -0.105 0.000 1.073 198 L CA 1.570 56.143 54.840 -0.445 0.000 0.748 198 L CB -0.326 41.459 42.059 -0.456 0.000 0.891 198 L HN 0.377 nan 8.230 nan 0.000 0.431 199 Y N -0.648 119.611 120.300 -0.069 0.000 2.145 199 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 199 Y C 2.679 178.582 175.900 0.006 0.000 1.145 199 Y CA 0.460 58.576 58.100 0.027 0.000 1.148 199 Y CB -0.452 37.993 38.460 -0.026 0.000 0.981 199 Y HN 0.382 nan 8.280 nan 0.000 0.507 200 A N 0.811 123.653 122.820 0.037 0.000 1.903 200 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 200 A C 2.149 179.950 177.584 0.361 0.000 1.191 200 A CA 2.194 54.273 52.037 0.071 0.000 0.638 200 A CB -0.656 18.381 19.000 0.062 0.000 0.823 200 A HN 0.436 nan 8.150 nan 0.000 0.451 201 R N -2.176 118.406 120.500 0.137 0.000 2.093 201 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 201 R C 2.150 178.509 176.300 0.099 0.000 1.101 201 R CA 1.138 57.304 56.100 0.110 0.000 0.979 201 R CB -0.414 29.895 30.300 0.014 0.000 0.877 201 R HN 0.696 nan 8.270 nan 0.000 0.441 202 F N 0.672 120.616 119.950 -0.009 0.000 2.075 202 F HA -0.305 4.222 4.527 -0.000 0.000 0.297 202 F C 2.650 178.358 175.800 -0.153 0.000 1.113 202 F CA 1.660 59.644 58.000 -0.027 0.000 1.218 202 F CB -0.068 38.991 39.000 0.099 0.000 0.984 202 F HN 0.138 nan 8.300 nan 0.000 0.472 203 H N 0.292 119.345 119.070 -0.029 0.000 2.352 203 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 203 H C 1.485 176.505 175.328 -0.512 0.000 1.097 203 H CA 0.987 56.885 56.048 -0.251 0.000 1.311 203 H CB -0.990 28.756 29.762 -0.026 0.000 1.377 203 H HN 0.243 nan 8.280 nan 0.000 0.504 207 V N 2.035 121.512 119.914 -0.728 0.000 2.255 207 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 207 V C 2.416 178.188 176.094 -0.535 0.000 1.051 207 V CA 2.308 64.151 62.300 -0.762 0.000 1.018 207 V CB -0.573 30.818 31.823 -0.721 0.000 0.641 207 V HN 0.367 nan 8.190 nan 0.000 0.445 208 E N -0.394 119.572 120.200 -0.389 0.000 2.051 208 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 208 E C 2.048 178.564 176.600 -0.140 0.000 0.991 208 E CA 1.597 57.885 56.400 -0.186 0.000 0.799 208 E CB -0.548 29.083 29.700 -0.114 0.000 0.748 208 E HN 0.635 nan 8.360 nan 0.000 0.449 209 F N 2.340 122.132 119.950 -0.262 0.000 2.087 209 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 209 F C 2.401 178.119 175.800 -0.137 0.000 1.100 209 F CA 1.932 59.831 58.000 -0.169 0.000 1.226 209 F CB -0.122 38.764 39.000 -0.190 0.000 0.983 209 F HN -0.101 nan 8.300 nan 0.000 0.479 210 S N 0.462 116.144 115.700 -0.030 0.000 2.368 210 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 210 S C 1.846 176.356 174.600 -0.151 0.000 1.029 210 S CA 1.357 59.513 58.200 -0.073 0.000 0.988 210 S CB -0.337 62.728 63.200 -0.225 0.000 0.838 210 S HN 0.411 nan 8.310 nan 0.000 0.462 211 K N 1.274 121.541 120.400 -0.223 0.000 2.097 211 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 211 K C 2.117 178.656 176.600 -0.101 0.000 1.049 211 K CA 0.980 57.198 56.287 -0.115 0.000 0.933 211 K CB -0.222 32.219 32.500 -0.098 0.000 0.717 211 K HN 0.418 nan 8.250 nan 0.000 0.442 212 Q N 0.624 120.332 119.800 -0.154 0.000 2.488 212 Q HA -0.021 4.319 4.340 -0.000 0.000 0.211 212 Q C -0.323 175.554 176.000 -0.204 0.000 0.967 212 Q CA 0.223 55.930 55.803 -0.160 0.000 0.926 212 Q CB 0.285 28.921 28.738 -0.170 0.000 0.992 212 Q HN 0.061 nan 8.270 nan 0.000 0.506 213 K N 0.160 120.412 120.400 -0.246 0.000 3.096 213 K HA -0.188 4.132 4.320 -0.000 0.000 0.266 213 K C -0.603 175.811 176.600 -0.309 0.000 1.043 213 K CA 0.586 56.741 56.287 -0.219 0.000 0.758 213 K CB -2.137 30.304 32.500 -0.099 0.000 1.260 213 K HN 0.262 nan 8.250 nan 0.000 0.481 214 L N 0.417 121.256 121.223 -0.639 0.000 2.472 214 L HA 0.320 4.660 4.340 -0.000 0.000 0.256 214 L C 0.933 177.594 176.870 -0.348 0.000 1.111 214 L CA -0.618 53.891 54.840 -0.552 0.000 0.800 214 L CB 0.539 42.217 42.059 -0.635 0.000 1.286 214 L HN -0.005 nan 8.230 nan 0.000 0.479 215 E N 1.339 121.553 120.200 0.023 0.000 2.210 215 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 215 E C -0.784 176.023 176.600 0.345 0.000 0.883 215 E CA -0.652 55.897 56.400 0.248 0.000 0.761 215 E CB 2.754 32.516 29.700 0.103 0.000 1.156 215 E HN 0.386 nan 8.360 nan 0.000 0.412 216 L N 0.000 121.441 121.223 0.363 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.968 54.840 0.214 0.000 0.813 216 L CB 0.000 42.066 42.059 0.011 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502