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 2po6_1_A DATA FIRST_RESID 6 DATA SEQUENCE RLFPLRCLQI SSFANSSWTR TDGLAWLGEL QTHSWSNDSD TVRSLKPWSQ DATA SEQUENCE GTFSDQQWET LQHIFRVYRS SFTRDVKEFA KMLRLSYPLE LQVSAGcEVH DATA SEQUENCE PGNASNNFFH VAFQGKDILS FQGTSWEPTQ EAPLWVNLAI QVLNQDKWTR DATA SEQUENCE ETVQWLLNGT cPQFVSGLLE SGKSELKKQV KPKAWLSRGP SPGPGRLLLV DATA SEQUENCE cHVSGFYPKP VWVKWMRGEQ EQQGTQPGDI LPNADETWYL RATLDVVAGE DATA SEQUENCE AAGLScRVKH SSLEGQDIVL YWHHH 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.090 176.300 -0.350 0.000 0.893 6 R CA 0.000 55.974 56.100 -0.210 0.000 0.921 6 R CB 0.000 30.325 30.300 0.041 0.000 0.687 7 L N 3.691 124.554 121.223 -0.600 0.000 2.391 7 L HA 0.361 4.701 4.340 -0.000 0.000 0.249 7 L C -0.528 176.022 176.870 -0.532 0.000 1.308 7 L CA 0.141 54.719 54.840 -0.436 0.000 1.209 7 L CB -0.313 41.567 42.059 -0.298 0.000 1.401 7 L HN 0.442 nan 8.230 nan 0.000 0.416 8 F N 2.196 122.190 119.950 0.073 0.000 2.449 8 F HA 0.347 4.874 4.527 -0.000 0.000 0.329 8 F C -1.941 173.920 175.800 0.103 0.000 1.245 8 F CA -2.011 56.043 58.000 0.090 0.000 1.193 8 F CB 0.538 39.578 39.000 0.067 0.000 1.425 8 F HN 0.229 nan 8.300 nan 0.000 0.544 9 P HA 0.224 nan 4.420 nan 0.000 0.279 9 P C -0.905 176.561 177.300 0.278 0.000 1.252 9 P CA -0.527 62.721 63.100 0.246 0.000 0.811 9 P CB 2.369 34.212 31.700 0.239 0.000 1.035 10 L N 2.601 123.973 121.223 0.248 0.000 2.292 10 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 10 L C 0.208 177.254 176.870 0.292 0.000 1.065 10 L CA -0.058 54.924 54.840 0.238 0.000 0.806 10 L CB 0.324 42.474 42.059 0.152 0.000 1.175 10 L HN 0.284 nan 8.230 nan 0.000 0.431 11 R N 4.576 125.282 120.500 0.344 0.000 2.352 11 R HA 0.384 4.723 4.340 -0.000 0.000 0.304 11 R C -1.313 175.165 176.300 0.297 0.000 1.104 11 R CA -0.596 55.734 56.100 0.384 0.000 0.991 11 R CB 0.726 31.297 30.300 0.452 0.000 1.140 11 R HN 0.659 nan 8.270 nan 0.000 0.540 12 C N 4.959 124.351 119.300 0.154 0.000 2.349 12 C HA 0.397 4.857 4.460 -0.000 0.000 0.348 12 C C -0.133 174.914 174.990 0.096 0.000 1.223 12 C CA -0.805 58.261 59.018 0.081 0.000 1.746 12 C CB -0.706 27.029 27.740 -0.007 0.000 2.360 12 C HN 0.488 nan 8.230 nan 0.000 0.533 13 L N 3.564 124.869 121.223 0.137 0.000 2.346 13 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 13 L C -0.148 176.791 176.870 0.115 0.000 1.007 13 L CA 0.100 55.034 54.840 0.157 0.000 0.818 13 L CB 1.429 43.644 42.059 0.260 0.000 1.284 13 L HN 0.729 nan 8.230 nan 0.000 0.424 14 Q N 2.675 122.529 119.800 0.090 0.000 2.345 14 Q HA 0.698 5.038 4.340 -0.000 0.000 0.275 14 Q C -1.877 174.140 176.000 0.029 0.000 1.063 14 Q CA -0.564 55.265 55.803 0.043 0.000 0.819 14 Q CB 2.399 31.161 28.738 0.039 0.000 1.356 14 Q HN 0.606 nan 8.270 nan 0.000 0.418 15 I N 2.174 122.729 120.570 -0.024 0.000 2.439 15 I HA 0.331 4.501 4.170 -0.000 0.000 0.283 15 I C -0.747 175.336 176.117 -0.058 0.000 1.023 15 I CA -0.362 60.938 61.300 0.000 0.000 1.100 15 I CB 2.151 40.160 38.000 0.015 0.000 1.238 15 I HN 0.394 nan 8.210 nan 0.000 0.445 16 S N 3.062 118.770 115.700 0.014 0.000 2.509 16 S HA 0.497 4.967 4.470 -0.000 0.000 0.297 16 S C 0.413 175.033 174.600 0.033 0.000 1.118 16 S CA -0.468 57.721 58.200 -0.019 0.000 1.074 16 S CB 2.196 65.538 63.200 0.237 0.000 1.038 16 S HN 0.656 nan 8.310 nan 0.000 0.498 17 S N 1.299 116.863 115.700 -0.227 0.000 2.826 17 S HA 0.478 4.948 4.470 -0.000 0.000 0.193 17 S C -0.810 173.894 174.600 0.175 0.000 0.838 17 S CA -0.385 57.806 58.200 -0.015 0.000 0.844 17 S CB -0.390 62.826 63.200 0.026 0.000 0.816 17 S HN 0.721 nan 8.310 nan 0.000 0.626 18 F N 0.435 120.547 119.950 0.270 0.000 2.204 18 F HA -0.163 4.363 4.527 -0.000 0.000 0.406 18 F C 0.849 176.839 175.800 0.317 0.000 1.162 18 F CA 0.125 58.325 58.000 0.333 0.000 1.346 18 F CB -1.544 37.696 39.000 0.400 0.000 2.046 18 F HN 0.271 nan 8.300 nan 0.000 0.756 19 A N 1.439 124.498 122.820 0.397 0.000 1.970 19 A HA 0.225 4.544 4.320 -0.000 0.000 0.216 19 A C 1.046 178.725 177.584 0.159 0.000 1.170 19 A CA 1.992 54.134 52.037 0.175 0.000 0.645 19 A CB -0.120 18.801 19.000 -0.131 0.000 0.816 19 A HN 0.911 nan 8.150 nan 0.000 0.447 20 N N -3.962 114.818 118.700 0.132 0.000 3.526 20 N HA 0.150 4.889 4.740 -0.000 0.000 0.328 20 N C 0.519 175.723 175.510 -0.510 0.000 1.601 20 N CA 0.163 53.140 53.050 -0.122 0.000 0.834 20 N CB 0.108 38.536 38.487 -0.097 0.000 1.983 20 N HN -0.165 nan 8.380 nan 0.000 0.579 21 S N -1.138 114.151 115.700 -0.684 0.000 2.387 21 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 21 S C 0.333 174.806 174.600 -0.213 0.000 1.035 21 S CA 1.669 59.477 58.200 -0.652 0.000 1.014 21 S CB -0.729 62.262 63.200 -0.348 0.000 0.836 21 S HN 0.801 nan 8.310 nan 0.000 0.466 22 S N -0.232 115.431 115.700 -0.061 0.000 2.526 22 S HA 0.409 4.879 4.470 -0.000 0.000 0.220 22 S C -0.996 173.707 174.600 0.172 0.000 1.159 22 S CA -0.766 57.464 58.200 0.050 0.000 1.196 22 S CB 0.076 63.290 63.200 0.023 0.000 1.225 22 S HN 0.564 nan 8.310 nan 0.000 0.432 23 W N 1.700 122.990 121.300 -0.016 0.000 3.326 23 W HA 0.559 5.219 4.660 -0.001 0.000 0.333 23 W C -2.251 174.250 176.519 -0.030 0.000 1.108 23 W CA -0.218 57.113 57.345 -0.022 0.000 1.245 23 W CB 1.384 30.829 29.460 -0.024 0.000 1.331 23 W HN 0.170 nan 8.180 nan 0.000 0.464 24 T N 5.921 120.315 114.554 -0.265 0.000 3.041 24 T HA 0.511 4.861 4.350 -0.000 0.000 0.321 24 T C -0.904 173.524 174.700 -0.452 0.000 1.184 24 T CA -0.799 61.104 62.100 -0.328 0.000 1.050 24 T CB 2.047 70.676 68.868 -0.398 0.000 1.159 24 T HN 0.423 nan 8.240 nan 0.000 0.469 25 R N 0.214 120.489 120.500 -0.376 0.000 2.561 25 R HA 0.765 5.104 4.340 -0.000 0.000 0.297 25 R C -0.763 175.334 176.300 -0.339 0.000 0.969 25 R CA -0.979 54.918 56.100 -0.338 0.000 0.879 25 R CB 1.211 31.366 30.300 -0.241 0.000 1.178 25 R HN 0.596 nan 8.270 nan 0.000 0.445 26 T N -0.417 113.906 114.554 -0.384 0.000 3.060 26 T HA 0.296 4.646 4.350 -0.000 0.000 0.367 26 T C -0.929 173.460 174.700 -0.519 0.000 1.229 26 T CA -0.823 61.029 62.100 -0.414 0.000 1.104 26 T CB 0.365 68.963 68.868 -0.450 0.000 1.083 26 T HN 0.608 nan 8.240 nan 0.000 0.524 27 D N 1.874 122.059 120.400 -0.358 0.000 2.225 27 D HA 0.682 5.322 4.640 -0.000 0.000 0.249 27 D C 0.661 176.821 176.300 -0.233 0.000 1.052 27 D CA 0.036 53.837 54.000 -0.332 0.000 0.909 27 D CB 1.405 42.096 40.800 -0.182 0.000 1.186 27 D HN 0.776 nan 8.370 nan 0.000 0.431 28 G N -0.193 108.518 108.800 -0.149 0.000 3.015 28 G HA2 0.817 4.776 3.960 -0.000 0.000 0.281 28 G HA3 0.817 4.776 3.960 -0.000 0.000 0.281 28 G C -1.296 173.658 174.900 0.090 0.000 1.386 28 G CA -0.859 44.269 45.100 0.047 0.000 0.959 28 G HN 0.562 nan 8.290 nan 0.000 0.522 29 L N -4.013 117.256 121.223 0.078 0.000 3.041 29 L HA 0.952 5.292 4.340 -0.000 0.000 0.278 29 L C -0.930 175.911 176.870 -0.049 0.000 1.051 29 L CA -1.399 53.427 54.840 -0.023 0.000 0.957 29 L CB 1.524 43.508 42.059 -0.125 0.000 1.538 29 L HN 1.244 nan 8.230 nan 0.000 0.393 30 A N -0.296 122.414 122.820 -0.184 0.000 2.427 30 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 30 A C -2.287 175.163 177.584 -0.222 0.000 1.036 30 A CA -0.265 51.733 52.037 -0.064 0.000 0.701 30 A CB 0.934 19.995 19.000 0.102 0.000 1.250 30 A HN 0.666 nan 8.150 nan 0.000 0.412 31 W N 1.440 122.837 121.300 0.161 0.000 2.573 31 W HA 0.613 5.273 4.660 -0.000 0.000 0.326 31 W C -0.449 176.182 176.519 0.187 0.000 1.049 31 W CA -0.570 56.875 57.345 0.168 0.000 1.220 31 W CB 1.959 31.522 29.460 0.173 0.000 1.373 31 W HN 0.512 nan 8.180 nan 0.000 0.507 32 L N 4.555 126.032 121.223 0.423 0.000 2.313 32 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 32 L C 0.665 177.796 176.870 0.435 0.000 1.028 32 L CA 0.704 55.759 54.840 0.358 0.000 0.871 32 L CB 0.100 42.327 42.059 0.281 0.000 1.242 32 L HN 0.800 nan 8.230 nan 0.000 0.434 33 G N 4.267 113.329 108.800 0.436 0.000 2.574 33 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.301 33 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.301 33 G C 0.590 175.722 174.900 0.387 0.000 1.166 33 G CA 0.640 45.996 45.100 0.428 0.000 0.971 33 G HN 0.833 nan 8.290 nan 0.000 0.542 34 E N 0.249 120.710 120.200 0.435 0.000 2.472 34 E HA 0.440 4.790 4.350 -0.000 0.000 0.196 34 E C 0.522 177.510 176.600 0.646 0.000 1.033 34 E CA -0.155 56.511 56.400 0.444 0.000 0.886 34 E CB 0.126 30.101 29.700 0.458 0.000 0.944 34 E HN 0.435 nan 8.360 nan 0.000 0.492 35 L N 1.774 123.384 121.223 0.645 0.000 2.322 35 L HA 0.279 4.619 4.340 -0.000 0.000 0.279 35 L C 0.023 177.152 176.870 0.431 0.000 1.036 35 L CA -0.602 54.562 54.840 0.541 0.000 0.807 35 L CB 1.524 43.824 42.059 0.401 0.000 1.226 35 L HN 0.020 nan 8.230 nan 0.000 0.433 36 Q N 0.550 120.380 119.800 0.049 0.000 2.295 36 Q HA 0.195 4.534 4.340 -0.000 0.000 0.259 36 Q C 0.349 176.125 176.000 -0.373 0.000 0.976 36 Q CA 0.136 55.611 55.803 -0.545 0.000 0.923 36 Q CB 1.012 29.260 28.738 -0.815 0.000 1.185 36 Q HN 0.901 nan 8.270 nan 0.000 0.410 37 T N -0.041 114.295 114.554 -0.364 0.000 3.038 37 T HA 0.141 4.491 4.350 -0.000 0.000 0.244 37 T C 0.061 174.352 174.700 -0.681 0.000 1.016 37 T CA 0.262 62.059 62.100 -0.505 0.000 1.098 37 T CB 0.106 68.756 68.868 -0.363 0.000 0.954 37 T HN 0.602 nan 8.240 nan 0.000 0.469 38 H N 0.433 119.360 119.070 -0.239 0.000 2.747 38 H HA 0.768 5.324 4.556 -0.000 0.000 0.371 38 H C -1.138 174.093 175.328 -0.161 0.000 1.161 38 H CA -0.681 55.276 56.048 -0.152 0.000 1.167 38 H CB 2.108 31.840 29.762 -0.050 0.000 1.732 38 H HN 0.195 nan 8.280 nan 0.000 0.544 39 S N 1.710 117.435 115.700 0.042 0.000 2.733 39 S HA 0.273 4.743 4.470 -0.000 0.000 0.294 39 S C -1.987 172.704 174.600 0.150 0.000 1.149 39 S CA -0.652 57.564 58.200 0.027 0.000 1.034 39 S CB 0.380 63.557 63.200 -0.037 0.000 1.015 39 S HN 0.581 nan 8.310 nan 0.000 0.486 40 W N 6.030 127.280 121.300 -0.084 0.000 2.406 40 W HA 0.533 5.193 4.660 -0.000 0.000 0.308 40 W C -0.158 176.312 176.519 -0.082 0.000 0.965 40 W CA -1.119 56.171 57.345 -0.092 0.000 1.589 40 W CB 0.786 30.150 29.460 -0.159 0.000 1.417 40 W HN 0.609 nan 8.180 nan 0.000 0.415 41 S N 3.568 119.288 115.700 0.033 0.000 2.545 41 S HA 0.032 4.501 4.470 -0.000 0.000 0.275 41 S C 1.356 175.814 174.600 -0.237 0.000 1.299 41 S CA -0.224 57.904 58.200 -0.120 0.000 1.048 41 S CB 0.748 63.920 63.200 -0.047 0.000 0.938 41 S HN 0.588 nan 8.310 nan 0.000 0.496 42 N N 3.377 121.885 118.700 -0.320 0.000 2.519 42 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 42 N C 0.432 175.827 175.510 -0.191 0.000 1.062 42 N CA 1.348 54.198 53.050 -0.334 0.000 0.910 42 N CB -0.282 37.992 38.487 -0.354 0.000 0.958 42 N HN 0.655 nan 8.380 nan 0.000 0.445 43 D N 0.076 120.398 120.400 -0.130 0.000 2.103 43 D HA 0.018 4.657 4.640 -0.000 0.000 0.199 43 D C 0.281 176.567 176.300 -0.024 0.000 0.978 43 D CA 0.732 54.686 54.000 -0.077 0.000 0.829 43 D CB -0.117 40.648 40.800 -0.059 0.000 0.981 43 D HN 0.116 nan 8.370 nan 0.000 0.464 44 S N 1.094 116.803 115.700 0.016 0.000 2.562 44 S HA 0.015 4.485 4.470 -0.000 0.000 0.281 44 S C 0.590 175.269 174.600 0.132 0.000 1.333 44 S CA -0.489 57.760 58.200 0.082 0.000 1.052 44 S CB 1.043 64.323 63.200 0.134 0.000 0.884 44 S HN 0.123 nan 8.310 nan 0.000 0.506 45 D N 1.474 121.942 120.400 0.112 0.000 2.149 45 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 45 D C 1.265 177.661 176.300 0.159 0.000 0.972 45 D CA 1.106 55.180 54.000 0.122 0.000 0.835 45 D CB -0.195 40.650 40.800 0.074 0.000 0.966 45 D HN 0.673 nan 8.370 nan 0.000 0.476 46 T N -1.797 112.837 114.554 0.134 0.000 2.952 46 T HA 0.521 4.871 4.350 -0.000 0.000 0.286 46 T C 0.167 174.910 174.700 0.072 0.000 1.024 46 T CA -0.969 61.171 62.100 0.066 0.000 1.029 46 T CB 2.253 71.165 68.868 0.072 0.000 1.094 46 T HN -0.261 nan 8.240 nan 0.000 0.515 47 V N 2.132 121.975 119.914 -0.119 0.000 2.455 47 V HA 0.305 4.425 4.120 -0.000 0.000 0.273 47 V C 0.961 177.153 176.094 0.164 0.000 1.045 47 V CA -0.633 61.614 62.300 -0.088 0.000 0.976 47 V CB 0.349 31.978 31.823 -0.322 0.000 0.993 47 V HN 0.823 nan 8.190 nan 0.000 0.475 48 R N 3.376 123.969 120.500 0.156 0.000 2.438 48 R HA 0.291 4.631 4.340 -0.000 0.000 0.287 48 R C -0.135 176.222 176.300 0.094 0.000 1.077 48 R CA -0.147 56.023 56.100 0.116 0.000 1.034 48 R CB 0.652 30.986 30.300 0.057 0.000 0.993 48 R HN 0.737 nan 8.270 nan 0.000 0.459 49 S N 4.799 120.511 115.700 0.020 0.000 2.457 49 S HA 0.244 4.714 4.470 -0.000 0.000 0.289 49 S C 0.786 175.222 174.600 -0.273 0.000 1.163 49 S CA -0.641 57.448 58.200 -0.184 0.000 1.078 49 S CB 1.177 64.254 63.200 -0.204 0.000 0.987 49 S HN 0.605 nan 8.310 nan 0.000 0.482 50 L N 1.976 122.950 121.223 -0.416 0.000 2.640 50 L HA 0.306 4.646 4.340 -0.000 0.000 0.230 50 L C 0.387 176.991 176.870 -0.443 0.000 1.123 50 L CA 0.364 54.987 54.840 -0.362 0.000 0.900 50 L CB 0.019 41.871 42.059 -0.346 0.000 1.146 50 L HN 0.321 nan 8.230 nan 0.000 0.484 51 K N -0.564 119.482 120.400 -0.590 0.000 2.477 51 K HA 0.370 4.690 4.320 -0.000 0.000 0.255 51 K C -2.069 174.182 176.600 -0.583 0.000 0.952 51 K CA -1.784 54.057 56.287 -0.744 0.000 0.826 51 K CB 1.737 33.367 32.500 -1.451 0.000 1.331 51 K HN -0.437 nan 8.250 nan 0.000 0.437 52 P HA -0.092 nan 4.420 nan 0.000 0.223 52 P C 0.294 177.534 177.300 -0.100 0.000 1.144 52 P CA 1.110 64.103 63.100 -0.178 0.000 0.783 52 P CB 0.124 31.811 31.700 -0.022 0.000 0.771 53 W N -3.262 117.944 121.300 -0.156 0.000 2.599 53 W HA 0.461 5.121 4.660 -0.000 0.000 0.396 53 W C 0.369 176.757 176.519 -0.218 0.000 0.944 53 W CA -0.313 56.934 57.345 -0.163 0.000 2.042 53 W CB -1.057 28.316 29.460 -0.145 0.000 1.184 53 W HN -0.227 nan 8.180 nan 0.000 0.604 54 S N 1.229 116.684 115.700 -0.409 0.000 2.382 54 S HA -0.153 4.316 4.470 -0.000 0.000 0.228 54 S C 0.934 175.406 174.600 -0.213 0.000 1.027 54 S CA 1.139 59.062 58.200 -0.463 0.000 0.991 54 S CB -0.193 62.566 63.200 -0.736 0.000 0.823 54 S HN 0.341 nan 8.310 nan 0.000 0.469 55 Q N 0.647 120.293 119.800 -0.257 0.000 2.295 55 Q HA 0.347 4.687 4.340 -0.000 0.000 0.259 55 Q C 1.225 177.227 176.000 0.003 0.000 0.976 55 Q CA -0.269 55.430 55.803 -0.173 0.000 0.923 55 Q CB 1.165 29.755 28.738 -0.246 0.000 1.185 55 Q HN 0.397 nan 8.270 nan 0.000 0.410 56 G N 1.696 110.527 108.800 0.051 0.000 2.620 56 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.180 56 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.180 56 G C 0.774 175.759 174.900 0.141 0.000 1.545 56 G CA 0.905 46.014 45.100 0.014 0.000 0.866 56 G HN 0.598 nan 8.290 nan 0.000 0.432 57 T N 0.534 115.245 114.554 0.261 0.000 3.022 57 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 57 T C 0.407 175.290 174.700 0.305 0.000 1.060 57 T CA -0.526 61.709 62.100 0.224 0.000 1.013 57 T CB -0.009 68.963 68.868 0.172 0.000 0.982 57 T HN 0.038 nan 8.240 nan 0.000 0.508 58 F N 4.405 124.448 119.950 0.155 0.000 2.604 58 F HA 0.039 4.566 4.527 -0.000 0.000 0.390 58 F C 1.480 177.359 175.800 0.132 0.000 1.053 58 F CA -0.645 57.460 58.000 0.176 0.000 1.256 58 F CB -0.066 39.095 39.000 0.269 0.000 0.996 58 F HN 0.084 nan 8.300 nan 0.000 0.564 59 S N 1.639 117.446 115.700 0.178 0.000 2.614 59 S HA 0.140 4.609 4.470 -0.000 0.000 0.265 59 S C 0.798 175.530 174.600 0.220 0.000 1.303 59 S CA -0.563 57.724 58.200 0.145 0.000 1.000 59 S CB 0.932 64.172 63.200 0.066 0.000 0.935 59 S HN 0.545 nan 8.310 nan 0.000 0.551 60 D N 0.959 121.468 120.400 0.180 0.000 2.149 60 D HA -0.180 4.459 4.640 -0.000 0.000 0.198 60 D C 2.151 178.586 176.300 0.225 0.000 0.990 60 D CA 1.887 56.020 54.000 0.222 0.000 0.839 60 D CB -0.250 40.640 40.800 0.150 0.000 0.948 60 D HN 0.822 nan 8.370 nan 0.000 0.460 61 Q N 0.313 120.198 119.800 0.143 0.000 2.245 61 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 61 Q C 1.849 177.904 176.000 0.090 0.000 0.955 61 Q CA 0.716 56.575 55.803 0.093 0.000 0.870 61 Q CB -0.324 28.442 28.738 0.046 0.000 0.945 61 Q HN 0.352 nan 8.270 nan 0.000 0.461 62 Q N 0.205 120.070 119.800 0.109 0.000 2.079 62 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 62 Q C 1.752 177.925 176.000 0.289 0.000 0.974 62 Q CA 1.310 57.166 55.803 0.087 0.000 0.840 62 Q CB -0.201 28.453 28.738 -0.140 0.000 0.898 62 Q HN 0.546 nan 8.270 nan 0.000 0.430 63 W N 1.293 122.706 121.300 0.189 0.000 2.436 63 W HA -0.165 4.495 4.660 -0.000 0.000 0.284 63 W C 1.551 178.116 176.519 0.077 0.000 1.225 63 W CA 1.194 58.635 57.345 0.160 0.000 1.271 63 W CB 0.346 29.902 29.460 0.160 0.000 1.114 63 W HN 0.177 nan 8.180 nan 0.000 0.559 64 E N 0.283 120.523 120.200 0.067 0.000 2.072 64 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 64 E C 2.082 178.633 176.600 -0.081 0.000 0.985 64 E CA 2.407 58.779 56.400 -0.046 0.000 0.801 64 E CB -0.710 29.010 29.700 0.033 0.000 0.750 64 E HN 0.001 nan 8.360 nan 0.000 0.452 65 T N 1.005 115.535 114.554 -0.039 0.000 2.699 65 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 65 T C 1.628 176.269 174.700 -0.098 0.000 1.036 65 T CA 1.417 63.493 62.100 -0.040 0.000 1.147 65 T CB -0.274 68.595 68.868 0.002 0.000 0.862 65 T HN 0.056 nan 8.240 nan 0.000 0.446 66 L N 0.661 121.753 121.223 -0.218 0.000 2.072 66 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 66 L C 2.631 179.146 176.870 -0.590 0.000 1.079 66 L CA 1.474 56.026 54.840 -0.481 0.000 0.752 66 L CB -1.012 40.721 42.059 -0.544 0.000 0.906 66 L HN 0.125 nan 8.230 nan 0.000 0.436 67 Q N -1.158 118.301 119.800 -0.569 0.000 2.135 67 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 67 Q C 2.338 178.230 176.000 -0.181 0.000 0.981 67 Q CA 1.753 57.293 55.803 -0.439 0.000 0.856 67 Q CB -0.346 28.118 28.738 -0.457 0.000 0.902 67 Q HN 0.572 nan 8.270 nan 0.000 0.425 68 H N -0.561 118.388 119.070 -0.201 0.000 2.333 68 H HA -0.043 4.513 4.556 -0.000 0.000 0.302 68 H C 1.956 177.245 175.328 -0.064 0.000 1.075 68 H CA 1.632 57.627 56.048 -0.090 0.000 1.348 68 H CB -0.040 29.685 29.762 -0.061 0.000 1.393 68 H HN 0.334 nan 8.280 nan 0.000 0.509 69 I N 0.171 120.705 120.570 -0.060 0.000 2.264 69 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 69 I C 2.280 178.331 176.117 -0.110 0.000 1.111 69 I CA 1.248 62.488 61.300 -0.099 0.000 1.382 69 I CB -0.450 37.406 38.000 -0.240 0.000 1.060 69 I HN 0.156 nan 8.210 nan 0.000 0.418 70 F N 0.205 120.083 119.950 -0.121 0.000 2.084 70 F HA -0.179 4.348 4.527 -0.000 0.000 0.296 70 F C 2.821 178.675 175.800 0.091 0.000 1.111 70 F CA 0.985 58.908 58.000 -0.128 0.000 1.224 70 F CB -0.388 38.202 39.000 -0.683 0.000 0.991 70 F HN -0.135 nan 8.300 nan 0.000 0.471 71 R N 0.536 121.131 120.500 0.158 0.000 2.105 71 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 71 R C 1.964 178.326 176.300 0.104 0.000 1.135 71 R CA 1.502 57.694 56.100 0.154 0.000 0.967 71 R CB -0.412 29.895 30.300 0.011 0.000 0.861 71 R HN 0.177 nan 8.270 nan 0.000 0.442 72 V N -0.086 119.833 119.914 0.008 0.000 2.323 72 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 72 V C 1.923 178.142 176.094 0.208 0.000 1.041 72 V CA 1.714 64.036 62.300 0.037 0.000 1.025 72 V CB -0.788 31.012 31.823 -0.038 0.000 0.656 72 V HN 0.386 nan 8.190 nan 0.000 0.451 73 Y N 1.728 122.150 120.300 0.204 0.000 2.114 73 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 73 Y C 2.729 178.850 175.900 0.369 0.000 1.165 73 Y CA 2.416 60.705 58.100 0.315 0.000 1.148 73 Y CB -0.412 38.263 38.460 0.360 0.000 0.972 73 Y HN 0.117 nan 8.280 nan 0.000 0.504 74 R N -0.380 120.231 120.500 0.186 0.000 2.082 74 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 74 R C 2.710 179.020 176.300 0.015 0.000 1.136 74 R CA 1.976 58.073 56.100 -0.004 0.000 0.935 74 R CB -0.919 29.476 30.300 0.158 0.000 0.842 74 R HN 0.403 nan 8.270 nan 0.000 0.430 75 S N -0.424 115.321 115.700 0.075 0.000 2.368 75 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 75 S C 1.960 176.612 174.600 0.086 0.000 1.030 75 S CA 1.686 59.925 58.200 0.065 0.000 0.999 75 S CB -0.201 63.030 63.200 0.051 0.000 0.844 75 S HN 0.480 nan 8.310 nan 0.000 0.459 76 S N 0.750 116.510 115.700 0.100 0.000 2.356 76 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 76 S C 1.419 176.089 174.600 0.118 0.000 1.032 76 S CA 1.361 59.625 58.200 0.106 0.000 1.005 76 S CB -0.671 62.618 63.200 0.149 0.000 0.867 76 S HN 0.657 nan 8.310 nan 0.000 0.449 77 F N 2.923 122.841 119.950 -0.054 0.000 2.065 77 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 77 F C 2.731 178.574 175.800 0.073 0.000 1.112 77 F CA 2.105 60.075 58.000 -0.051 0.000 1.212 77 F CB -1.071 37.730 39.000 -0.330 0.000 0.975 77 F HN 0.323 nan 8.300 nan 0.000 0.476 78 T N -1.657 113.131 114.554 0.390 0.000 2.881 78 T HA -0.228 4.122 4.350 -0.000 0.000 0.270 78 T C 2.104 176.964 174.700 0.268 0.000 1.068 78 T CA 1.461 63.843 62.100 0.471 0.000 1.131 78 T CB -0.591 68.472 68.868 0.325 0.000 0.871 78 T HN 0.431 nan 8.240 nan 0.000 0.479 79 R N 0.925 121.492 120.500 0.111 0.000 2.100 79 R HA -0.010 4.330 4.340 -0.000 0.000 0.220 79 R C 1.720 177.973 176.300 -0.078 0.000 1.091 79 R CA 1.179 57.297 56.100 0.030 0.000 0.986 79 R CB -0.169 30.139 30.300 0.014 0.000 0.888 79 R HN 0.273 nan 8.270 nan 0.000 0.444 80 D N -0.014 120.310 120.400 -0.128 0.000 2.117 80 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 80 D C 1.874 177.995 176.300 -0.298 0.000 0.982 80 D CA 1.200 55.043 54.000 -0.262 0.000 0.828 80 D CB -0.086 40.591 40.800 -0.205 0.000 0.967 80 D HN 0.025 nan 8.370 nan 0.000 0.464 81 V N 1.022 120.760 119.914 -0.293 0.000 2.332 81 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 81 V C 2.265 178.159 176.094 -0.334 0.000 1.055 81 V CA 1.557 63.654 62.300 -0.339 0.000 1.038 81 V CB -0.369 31.069 31.823 -0.642 0.000 0.651 81 V HN 0.216 nan 8.190 nan 0.000 0.450 82 K N -0.517 119.731 120.400 -0.254 0.000 2.103 82 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 82 K C 2.201 178.745 176.600 -0.093 0.000 1.048 82 K CA 1.324 57.564 56.287 -0.080 0.000 0.930 82 K CB -0.167 32.375 32.500 0.070 0.000 0.716 82 K HN 0.440 nan 8.250 nan 0.000 0.444 83 E N 0.098 120.192 120.200 -0.178 0.000 2.112 83 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 83 E C 1.893 178.346 176.600 -0.244 0.000 0.979 83 E CA 0.859 57.125 56.400 -0.224 0.000 0.814 83 E CB -0.128 29.382 29.700 -0.317 0.000 0.762 83 E HN 0.311 nan 8.360 nan 0.000 0.460 84 F N 1.181 121.003 119.950 -0.214 0.000 2.171 84 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 84 F C 2.453 178.066 175.800 -0.312 0.000 1.090 84 F CA 0.711 58.562 58.000 -0.248 0.000 1.293 84 F CB -0.116 38.711 39.000 -0.287 0.000 1.013 84 F HN 0.026 nan 8.300 nan 0.000 0.486 85 A N 0.110 122.818 122.820 -0.186 0.000 1.902 85 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 85 A C 2.174 179.648 177.584 -0.184 0.000 1.181 85 A CA 1.611 53.459 52.037 -0.316 0.000 0.623 85 A CB -0.543 18.132 19.000 -0.540 0.000 0.818 85 A HN 0.280 nan 8.150 nan 0.000 0.443 86 K N -1.263 119.077 120.400 -0.100 0.000 2.057 86 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 86 K C 2.163 178.725 176.600 -0.063 0.000 1.049 86 K CA 1.591 57.844 56.287 -0.057 0.000 0.931 86 K CB -0.234 32.243 32.500 -0.040 0.000 0.714 86 K HN 0.605 nan 8.250 nan 0.000 0.440 87 M N 0.600 120.163 119.600 -0.061 0.000 2.254 87 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 87 M C 1.168 177.453 176.300 -0.025 0.000 1.066 87 M CA 1.499 56.785 55.300 -0.023 0.000 1.123 87 M CB 0.310 32.921 32.600 0.018 0.000 1.388 87 M HN 0.062 nan 8.290 nan 0.000 0.425 88 L N -0.831 120.339 121.223 -0.088 0.000 2.728 88 L HA 0.256 4.596 4.340 -0.000 0.000 0.238 88 L C 0.375 177.088 176.870 -0.261 0.000 1.143 88 L CA -0.367 54.372 54.840 -0.168 0.000 0.937 88 L CB 0.065 41.944 42.059 -0.299 0.000 1.225 88 L HN 0.257 nan 8.230 nan 0.000 0.507 89 R N 1.465 121.848 120.500 -0.194 0.000 3.209 89 R HA -0.155 4.185 4.340 -0.000 0.000 0.252 89 R C -1.129 175.023 176.300 -0.247 0.000 0.958 89 R CA 0.406 56.405 56.100 -0.168 0.000 0.651 89 R CB -1.896 28.342 30.300 -0.104 0.000 1.142 89 R HN 0.302 nan 8.270 nan 0.000 0.441 90 L N 1.477 122.507 121.223 -0.322 0.000 2.282 90 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 90 L C 0.610 177.347 176.870 -0.220 0.000 1.033 90 L CA -0.525 54.109 54.840 -0.343 0.000 0.807 90 L CB 1.918 43.658 42.059 -0.532 0.000 1.209 90 L HN 0.353 nan 8.230 nan 0.000 0.423 91 S N 1.160 116.798 115.700 -0.103 0.000 2.564 91 S HA 0.115 4.585 4.470 -0.000 0.000 0.278 91 S C 0.523 175.131 174.600 0.013 0.000 1.333 91 S CA -0.437 57.756 58.200 -0.012 0.000 1.048 91 S CB 0.621 63.833 63.200 0.019 0.000 0.900 91 S HN 0.526 nan 8.310 nan 0.000 0.505 92 Y N 1.410 121.724 120.300 0.023 0.000 2.523 92 Y HA 0.187 4.737 4.550 -0.000 0.000 0.279 92 Y C -1.839 174.107 175.900 0.077 0.000 1.139 92 Y CA -1.304 56.825 58.100 0.048 0.000 1.296 92 Y CB -0.544 37.943 38.460 0.044 0.000 1.045 92 Y HN 0.518 nan 8.280 nan 0.000 0.538 93 P HA -0.007 nan 4.420 nan 0.000 0.263 93 P C -0.899 176.463 177.300 0.104 0.000 1.247 93 P CA 1.008 64.194 63.100 0.143 0.000 0.876 93 P CB 0.051 31.791 31.700 0.067 0.000 0.928 94 L N 3.035 124.371 121.223 0.189 0.000 2.333 94 L HA 0.584 4.923 4.340 -0.000 0.000 0.269 94 L C 0.554 177.543 176.870 0.199 0.000 1.010 94 L CA -0.668 54.273 54.840 0.169 0.000 0.818 94 L CB 2.134 44.346 42.059 0.255 0.000 1.306 94 L HN 0.152 nan 8.230 nan 0.000 0.430 95 E N 3.310 123.574 120.200 0.105 0.000 2.448 95 E HA 0.408 4.757 4.350 -0.000 0.000 0.288 95 E C -1.502 175.223 176.600 0.208 0.000 0.936 95 E CA -0.200 56.287 56.400 0.146 0.000 0.809 95 E CB 2.455 32.173 29.700 0.030 0.000 1.408 95 E HN 0.429 nan 8.360 nan 0.000 0.393 96 L N 2.168 123.612 121.223 0.368 0.000 2.331 96 L HA 0.483 4.822 4.340 -0.000 0.000 0.275 96 L C -0.010 177.042 176.870 0.302 0.000 1.022 96 L CA -0.500 54.590 54.840 0.418 0.000 0.812 96 L CB 1.482 43.909 42.059 0.614 0.000 1.257 96 L HN 0.300 nan 8.230 nan 0.000 0.435 97 Q N 2.156 122.121 119.800 0.275 0.000 2.389 97 Q HA 0.694 5.033 4.340 -0.000 0.000 0.277 97 Q C -1.633 174.490 176.000 0.206 0.000 1.082 97 Q CA -0.865 55.056 55.803 0.196 0.000 0.810 97 Q CB 3.376 32.211 28.738 0.162 0.000 1.374 97 Q HN 0.284 nan 8.270 nan 0.000 0.422 98 V N 0.693 120.688 119.914 0.135 0.000 2.709 98 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 98 V C -0.882 175.230 176.094 0.029 0.000 1.062 98 V CA -0.681 61.656 62.300 0.063 0.000 0.901 98 V CB 1.994 33.791 31.823 -0.042 0.000 1.003 98 V HN 0.760 nan 8.190 nan 0.000 0.425 99 S N 2.906 118.631 115.700 0.042 0.000 2.669 99 S HA 0.824 5.294 4.470 -0.000 0.000 0.315 99 S C -0.385 174.261 174.600 0.076 0.000 1.106 99 S CA 0.006 58.294 58.200 0.146 0.000 1.107 99 S CB 0.686 64.057 63.200 0.286 0.000 0.990 99 S HN 1.245 nan 8.310 nan 0.000 0.471 100 A N 3.373 126.131 122.820 -0.104 0.000 2.386 100 A HA 1.036 5.355 4.320 -0.000 0.000 0.311 100 A C 0.423 177.689 177.584 -0.530 0.000 1.068 100 A CA -0.167 51.628 52.037 -0.403 0.000 0.743 100 A CB 1.380 20.089 19.000 -0.486 0.000 1.258 100 A HN 1.508 nan 8.150 nan 0.000 0.429 101 G N -1.002 107.130 108.800 -1.114 0.000 2.367 101 G HA2 0.581 4.540 3.960 -0.000 0.000 0.272 101 G HA3 0.581 4.540 3.960 -0.000 0.000 0.272 101 G C -0.549 173.815 174.900 -0.893 0.000 1.271 101 G CA 0.547 45.169 45.100 -0.795 0.000 0.893 101 G HN 2.598 nan 8.290 nan 0.000 0.485 102 c N -1.312 117.123 118.600 -0.274 0.000 3.275 102 c HA 0.902 5.472 4.570 -0.000 0.000 0.340 102 c C -1.050 173.121 174.090 0.135 0.000 1.366 102 c CA -0.390 55.940 56.329 0.001 0.000 1.227 102 c CB 1.074 43.547 42.510 -0.062 0.000 1.512 102 c HN 1.432 nan 8.230 nan 0.000 0.461 103 E N 0.654 120.918 120.200 0.107 0.000 2.288 103 E HA 0.726 5.076 4.350 -0.000 0.000 0.268 103 E C -1.327 175.171 176.600 -0.170 0.000 0.885 103 E CA -0.885 55.538 56.400 0.038 0.000 0.767 103 E CB 2.079 31.844 29.700 0.110 0.000 1.220 103 E HN 0.761 nan 8.360 nan 0.000 0.427 104 V N 2.509 122.353 119.914 -0.116 0.000 2.333 104 V HA 0.249 4.369 4.120 -0.000 0.000 0.274 104 V C -0.032 175.983 176.094 -0.131 0.000 1.028 104 V CA -0.916 61.281 62.300 -0.172 0.000 0.851 104 V CB 0.045 31.844 31.823 -0.041 0.000 1.000 104 V HN 0.651 nan 8.190 nan 0.000 0.456 105 H N 3.663 122.768 119.070 0.058 0.000 2.546 105 H HA 0.424 4.980 4.556 -0.000 0.000 0.365 105 H C -2.108 173.244 175.328 0.039 0.000 1.220 105 H CA -2.076 53.998 56.048 0.044 0.000 1.386 105 H CB 0.228 30.012 29.762 0.036 0.000 1.510 105 H HN 0.409 nan 8.280 nan 0.000 0.591 106 P HA 0.075 nan 4.420 nan 0.000 0.272 106 P C 1.001 178.355 177.300 0.091 0.000 1.248 106 P CA 0.855 64.012 63.100 0.095 0.000 0.799 106 P CB 0.155 31.897 31.700 0.070 0.000 0.997 107 G N 0.066 108.903 108.800 0.062 0.000 2.536 107 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.277 107 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.277 107 G C 0.990 175.922 174.900 0.053 0.000 1.155 107 G CA 0.488 45.620 45.100 0.054 0.000 0.960 107 G HN 0.564 nan 8.290 nan 0.000 0.544 108 N N 0.827 119.563 118.700 0.059 0.000 2.319 108 N HA 0.386 5.126 4.740 -0.000 0.000 0.189 108 N C 1.434 176.976 175.510 0.052 0.000 1.042 108 N CA 0.924 54.005 53.050 0.051 0.000 0.879 108 N CB 0.258 38.774 38.487 0.048 0.000 1.052 108 N HN 0.878 nan 8.380 nan 0.000 0.446 109 A N 0.560 123.421 122.820 0.068 0.000 3.837 109 A HA 0.710 5.030 4.320 -0.000 0.000 0.159 109 A C -0.400 177.197 177.584 0.022 0.000 1.157 109 A CA -0.086 51.982 52.037 0.053 0.000 0.890 109 A CB 0.869 19.907 19.000 0.063 0.000 1.553 109 A HN 0.301 nan 8.150 nan 0.000 0.642 110 S N -0.986 114.718 115.700 0.007 0.000 2.611 110 S HA 0.584 5.053 4.470 -0.000 0.000 0.268 110 S C -1.707 172.908 174.600 0.026 0.000 1.156 110 S CA -0.584 57.533 58.200 -0.139 0.000 0.817 110 S CB 1.015 64.134 63.200 -0.136 0.000 1.122 110 S HN 1.289 nan 8.310 nan 0.000 0.466 111 N N 0.359 119.090 118.700 0.052 0.000 2.314 111 N HA 0.684 5.424 4.740 -0.000 0.000 0.304 111 N C -0.979 174.631 175.510 0.165 0.000 1.073 111 N CA -0.728 52.423 53.050 0.168 0.000 0.822 111 N CB 0.828 39.478 38.487 0.271 0.000 1.280 111 N HN 0.874 nan 8.380 nan 0.000 0.489 112 N N -0.586 118.214 118.700 0.166 0.000 2.653 112 N HA 0.800 5.540 4.740 -0.000 0.000 0.294 112 N C -1.329 174.333 175.510 0.253 0.000 1.305 112 N CA -0.873 52.242 53.050 0.108 0.000 0.827 112 N CB 1.317 39.784 38.487 -0.033 0.000 1.415 112 N HN 0.612 nan 8.380 nan 0.000 0.546 113 F N -4.293 115.674 119.950 0.028 0.000 2.703 113 F HA 0.639 5.166 4.527 -0.000 0.000 0.308 113 F C -2.000 173.769 175.800 -0.052 0.000 1.126 113 F CA -1.425 56.535 58.000 -0.067 0.000 0.959 113 F CB 1.324 40.218 39.000 -0.178 0.000 1.297 113 F HN 0.499 nan 8.300 nan 0.000 0.441 114 F N 3.599 123.470 119.950 -0.131 0.000 3.164 114 F HA 0.442 4.969 4.527 -0.000 0.000 0.375 114 F C -1.552 174.331 175.800 0.139 0.000 1.257 114 F CA -0.223 57.777 58.000 0.000 0.000 1.171 114 F CB 0.550 39.589 39.000 0.064 0.000 1.588 114 F HN 0.635 nan 8.300 nan 0.000 0.604 115 H N 4.627 123.941 119.070 0.407 0.000 2.457 115 H HA 0.643 5.199 4.556 -0.000 0.000 0.335 115 H C -0.524 174.978 175.328 0.291 0.000 1.115 115 H CA -0.669 55.604 56.048 0.375 0.000 1.219 115 H CB 2.030 31.955 29.762 0.271 0.000 1.471 115 H HN 0.441 nan 8.280 nan 0.000 0.491 116 V N 0.181 120.383 119.914 0.481 0.000 2.815 116 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 116 V C -0.479 175.801 176.094 0.310 0.000 1.064 116 V CA -0.792 61.733 62.300 0.375 0.000 0.952 116 V CB 1.631 33.711 31.823 0.428 0.000 1.020 116 V HN 0.965 nan 8.190 nan 0.000 0.439 117 A N 3.974 126.969 122.820 0.292 0.000 2.455 117 A HA 0.844 5.164 4.320 -0.000 0.000 0.300 117 A C -1.483 176.301 177.584 0.334 0.000 1.040 117 A CA -0.434 51.762 52.037 0.265 0.000 0.697 117 A CB 1.629 20.746 19.000 0.195 0.000 1.265 117 A HN 1.429 nan 8.150 nan 0.000 0.407 118 F N 2.746 122.791 119.950 0.158 0.000 2.426 118 F HA 0.428 4.955 4.527 -0.000 0.000 0.348 118 F C 0.607 176.494 175.800 0.145 0.000 1.124 118 F CA -0.524 57.580 58.000 0.172 0.000 1.008 118 F CB 1.414 40.554 39.000 0.233 0.000 1.139 118 F HN 0.733 nan 8.300 nan 0.000 0.452 119 Q N 4.362 123.907 119.800 -0.426 0.000 2.423 119 Q HA -0.231 4.108 4.340 -0.000 0.000 0.332 119 Q C 1.102 177.054 176.000 -0.080 0.000 1.355 119 Q CA 1.105 56.725 55.803 -0.305 0.000 0.947 119 Q CB -2.256 26.214 28.738 -0.446 0.000 1.189 119 Q HN 1.443 nan 8.270 nan 0.000 0.418 120 G N -0.568 108.233 108.800 0.003 0.000 2.166 120 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 120 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 120 G C 0.062 174.994 174.900 0.053 0.000 0.986 120 G CA 1.035 46.158 45.100 0.038 0.000 0.683 120 G HN 0.400 nan 8.290 nan 0.000 0.527 121 K N 0.280 120.727 120.400 0.078 0.000 2.259 121 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 121 K C -0.745 175.923 176.600 0.113 0.000 0.936 121 K CA -0.918 55.419 56.287 0.083 0.000 0.810 121 K CB 1.287 33.839 32.500 0.087 0.000 1.143 121 K HN 0.158 nan 8.250 nan 0.000 0.427 122 D N 2.030 122.476 120.400 0.077 0.000 2.455 122 D HA 0.026 4.666 4.640 -0.000 0.000 0.241 122 D C 1.035 177.383 176.300 0.079 0.000 1.138 122 D CA 0.324 54.374 54.000 0.083 0.000 0.877 122 D CB 0.585 41.403 40.800 0.030 0.000 1.187 122 D HN 0.459 nan 8.370 nan 0.000 0.451 123 I N -0.643 119.991 120.570 0.107 0.000 3.673 123 I HA 0.259 4.428 4.170 -0.000 0.000 0.281 123 I C -0.337 175.806 176.117 0.043 0.000 1.182 123 I CA -0.287 61.033 61.300 0.033 0.000 1.391 123 I CB 0.033 38.045 38.000 0.021 0.000 1.383 123 I HN 0.202 nan 8.210 nan 0.000 0.456 124 L N 0.179 121.492 121.223 0.149 0.000 2.518 124 L HA 0.864 5.204 4.340 -0.000 0.000 0.257 124 L C -0.642 176.478 176.870 0.416 0.000 0.980 124 L CA -0.545 54.432 54.840 0.228 0.000 0.837 124 L CB 1.732 43.904 42.059 0.188 0.000 1.410 124 L HN 0.210 nan 8.230 nan 0.000 0.410 125 S N 0.342 116.320 115.700 0.463 0.000 2.634 125 S HA 0.796 5.266 4.470 -0.000 0.000 0.296 125 S C -0.969 173.974 174.600 0.571 0.000 1.104 125 S CA -0.566 58.006 58.200 0.619 0.000 0.920 125 S CB 1.664 65.221 63.200 0.595 0.000 1.111 125 S HN 0.688 nan 8.310 nan 0.000 0.493 126 F N 1.448 121.595 119.950 0.328 0.000 2.391 126 F HA 0.581 5.108 4.527 -0.000 0.000 0.359 126 F C -0.083 175.678 175.800 -0.065 0.000 1.122 126 F CA -0.244 57.682 58.000 -0.124 0.000 1.120 126 F CB 1.274 39.904 39.000 -0.617 0.000 1.142 126 F HN 0.627 nan 8.300 nan 0.000 0.483 127 Q N 4.763 124.298 119.800 -0.442 0.000 2.381 127 Q HA 0.525 4.864 4.340 -0.000 0.000 0.263 127 Q C 0.475 176.258 176.000 -0.362 0.000 1.030 127 Q CA 0.422 56.092 55.803 -0.222 0.000 0.772 127 Q CB 1.427 30.113 28.738 -0.085 0.000 1.232 127 Q HN 0.993 nan 8.270 nan 0.000 0.476 128 G N 2.116 110.804 108.800 -0.187 0.000 4.610 128 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.323 128 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.323 128 G C 0.722 175.509 174.900 -0.189 0.000 1.377 128 G CA 0.984 46.008 45.100 -0.127 0.000 1.023 128 G HN 0.920 nan 8.290 nan 0.000 0.755 129 T N -1.867 112.477 114.554 -0.351 0.000 3.043 129 T HA 0.633 4.983 4.350 -0.000 0.000 0.272 129 T C 0.600 174.997 174.700 -0.504 0.000 0.990 129 T CA 1.355 63.291 62.100 -0.273 0.000 0.897 129 T CB 0.270 69.063 68.868 -0.125 0.000 1.111 129 T HN 2.038 nan 8.240 nan 0.000 0.529 130 S N -0.775 114.350 115.700 -0.958 0.000 2.705 130 S HA 0.723 5.192 4.470 -0.000 0.000 0.280 130 S C -1.849 172.108 174.600 -1.071 0.000 1.174 130 S CA -1.352 56.377 58.200 -0.784 0.000 0.823 130 S CB 0.522 63.537 63.200 -0.308 0.000 1.162 130 S HN 0.403 nan 8.310 nan 0.000 0.487 131 W N 0.878 122.018 121.300 -0.267 0.000 2.438 131 W HA 0.641 5.301 4.660 0.000 0.000 0.324 131 W C 0.282 176.751 176.519 -0.083 0.000 1.119 131 W CA -0.246 57.033 57.345 -0.110 0.000 1.221 131 W CB 0.897 30.382 29.460 0.042 0.000 1.253 131 W HN 0.604 nan 8.180 nan 0.000 0.555 132 E N 3.577 123.903 120.200 0.210 0.000 2.256 132 E HA 0.285 4.635 4.350 -0.000 0.000 0.268 132 E C -2.453 174.224 176.600 0.127 0.000 0.877 132 E CA -2.099 54.368 56.400 0.112 0.000 0.757 132 E CB 2.495 32.224 29.700 0.049 0.000 1.183 132 E HN -0.014 nan 8.360 nan 0.000 0.418 133 P HA 0.047 nan 4.420 nan 0.000 0.284 133 P C -0.243 177.063 177.300 0.010 0.000 1.253 133 P CA -0.395 62.714 63.100 0.015 0.000 0.800 133 P CB 0.698 32.371 31.700 -0.046 0.000 0.961 134 T N 0.023 114.581 114.554 0.006 0.000 2.856 134 T HA 0.041 4.391 4.350 -0.000 0.000 0.306 134 T C 1.544 176.227 174.700 -0.028 0.000 1.062 134 T CA -0.485 61.615 62.100 -0.000 0.000 1.083 134 T CB 0.329 69.199 68.868 0.003 0.000 0.984 134 T HN 0.347 nan 8.240 nan 0.000 0.542 135 Q N 0.666 120.453 119.800 -0.022 0.000 2.077 135 Q HA -0.192 4.147 4.340 -0.000 0.000 0.206 135 Q C 2.018 177.995 176.000 -0.039 0.000 0.989 135 Q CA 1.808 57.594 55.803 -0.027 0.000 0.853 135 Q CB -0.245 28.481 28.738 -0.019 0.000 0.907 135 Q HN 0.899 nan 8.270 nan 0.000 0.418 136 E N 0.228 120.406 120.200 -0.037 0.000 2.427 136 E HA 0.067 4.416 4.350 -0.000 0.000 0.196 136 E C -0.105 176.455 176.600 -0.066 0.000 1.028 136 E CA -0.068 56.309 56.400 -0.039 0.000 0.864 136 E CB 0.235 29.922 29.700 -0.022 0.000 0.813 136 E HN 0.207 nan 8.360 nan 0.000 0.514 137 A N 2.488 125.250 122.820 -0.097 0.000 2.498 137 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 137 A C -2.114 175.316 177.584 -0.257 0.000 1.068 137 A CA -1.022 50.906 52.037 -0.181 0.000 0.766 137 A CB -0.070 18.805 19.000 -0.208 0.000 1.003 137 A HN 0.060 nan 8.150 nan 0.000 0.497 138 P HA 0.189 nan 4.420 nan 0.000 0.272 138 P C 0.587 177.567 177.300 -0.534 0.000 1.254 138 P CA -0.427 62.406 63.100 -0.446 0.000 0.795 138 P CB 0.319 31.651 31.700 -0.613 0.000 1.022 139 L N -0.381 120.636 121.223 -0.343 0.000 2.179 139 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 139 L C 2.162 178.927 176.870 -0.175 0.000 1.096 139 L CA 1.022 55.744 54.840 -0.197 0.000 0.779 139 L CB -1.128 40.899 42.059 -0.053 0.000 0.922 139 L HN 0.590 nan 8.230 nan 0.000 0.443 140 W N -1.691 119.576 121.300 -0.055 0.000 2.721 140 W HA -0.017 4.644 4.660 0.000 0.000 0.245 140 W C 1.326 177.769 176.519 -0.126 0.000 1.276 140 W CA 0.445 57.741 57.345 -0.082 0.000 1.342 140 W CB -1.039 28.364 29.460 -0.095 0.000 1.135 140 W HN -0.011 nan 8.180 nan 0.000 0.654 141 V N 2.599 122.196 119.914 -0.529 0.000 2.358 141 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 141 V C 1.969 177.954 176.094 -0.181 0.000 1.047 141 V CA 2.457 64.494 62.300 -0.437 0.000 1.035 141 V CB -1.161 30.304 31.823 -0.598 0.000 0.658 141 V HN 0.110 nan 8.190 nan 0.000 0.452 142 N N 0.204 118.821 118.700 -0.138 0.000 2.258 142 N HA -0.164 4.576 4.740 -0.000 0.000 0.187 142 N C 1.623 177.128 175.510 -0.009 0.000 1.012 142 N CA 1.143 54.158 53.050 -0.058 0.000 0.870 142 N CB -0.285 38.175 38.487 -0.044 0.000 0.977 142 N HN 0.405 nan 8.380 nan 0.000 0.434 143 L N -0.329 120.904 121.223 0.017 0.000 2.127 143 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 143 L C 2.165 179.076 176.870 0.069 0.000 1.080 143 L CA 0.643 55.520 54.840 0.063 0.000 0.768 143 L CB -0.247 41.874 42.059 0.103 0.000 0.924 143 L HN 0.165 nan 8.230 nan 0.000 0.444 144 A N -0.267 122.545 122.820 -0.012 0.000 1.902 144 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 144 A C 2.177 179.691 177.584 -0.117 0.000 1.181 144 A CA 1.715 53.627 52.037 -0.208 0.000 0.623 144 A CB -0.698 17.933 19.000 -0.616 0.000 0.818 144 A HN 0.392 nan 8.150 nan 0.000 0.443 145 I N -0.584 119.938 120.570 -0.079 0.000 2.394 145 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 145 I C 2.648 178.814 176.117 0.082 0.000 1.136 145 I CA 1.270 62.571 61.300 0.001 0.000 1.425 145 I CB -0.119 37.893 38.000 0.020 0.000 1.079 145 I HN 0.430 nan 8.210 nan 0.000 0.425 146 Q N -0.518 119.326 119.800 0.073 0.000 2.030 146 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 146 Q C 2.280 178.355 176.000 0.124 0.000 0.986 146 Q CA 2.137 57.995 55.803 0.092 0.000 0.843 146 Q CB -0.139 28.645 28.738 0.076 0.000 0.904 146 Q HN 0.373 nan 8.270 nan 0.000 0.420 147 V N 0.961 120.967 119.914 0.152 0.000 2.594 147 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 147 V C 2.049 178.266 176.094 0.206 0.000 1.069 147 V CA 1.297 63.709 62.300 0.187 0.000 1.082 147 V CB -0.368 31.623 31.823 0.280 0.000 0.680 147 V HN 0.340 nan 8.190 nan 0.000 0.469 148 L N -0.314 121.029 121.223 0.200 0.000 2.095 148 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 148 L C 2.052 179.125 176.870 0.337 0.000 1.080 148 L CA 0.997 55.958 54.840 0.201 0.000 0.759 148 L CB -0.537 41.463 42.059 -0.099 0.000 0.914 148 L HN 0.313 nan 8.230 nan 0.000 0.439 149 N N 0.155 119.047 118.700 0.320 0.000 2.571 149 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 149 N C 1.601 177.227 175.510 0.194 0.000 1.154 149 N CA 0.563 53.786 53.050 0.288 0.000 0.907 149 N CB 0.100 38.712 38.487 0.209 0.000 0.977 149 N HN 0.508 nan 8.380 nan 0.000 0.449 150 Q N -0.088 119.819 119.800 0.179 0.000 2.096 150 Q HA -0.041 4.299 4.340 -0.000 0.000 0.197 150 Q C 0.198 176.293 176.000 0.159 0.000 0.964 150 Q CA 0.485 56.371 55.803 0.139 0.000 0.838 150 Q CB -0.001 28.805 28.738 0.114 0.000 0.906 150 Q HN 0.152 nan 8.270 nan 0.000 0.444 151 D N 1.172 121.694 120.400 0.202 0.000 2.479 151 D HA 0.011 4.651 4.640 -0.000 0.000 0.253 151 D C 0.956 177.409 176.300 0.255 0.000 1.278 151 D CA 0.394 54.533 54.000 0.233 0.000 1.145 151 D CB 0.376 41.339 40.800 0.270 0.000 1.118 151 D HN 0.206 nan 8.370 nan 0.000 0.513 152 K N 2.555 123.080 120.400 0.208 0.000 2.097 152 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 152 K C 1.909 178.625 176.600 0.193 0.000 1.049 152 K CA 1.264 57.655 56.287 0.174 0.000 0.933 152 K CB -1.264 31.315 32.500 0.131 0.000 0.717 152 K HN 0.642 nan 8.250 nan 0.000 0.442 153 W N 1.340 122.688 121.300 0.081 0.000 2.381 153 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 153 W C 2.280 178.852 176.519 0.088 0.000 1.205 153 W CA 2.271 59.657 57.345 0.068 0.000 1.285 153 W CB 0.037 29.531 29.460 0.057 0.000 1.133 153 W HN 0.284 nan 8.180 nan 0.000 0.521 154 T N 0.169 114.976 114.554 0.422 0.000 2.777 154 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 154 T C 1.747 176.505 174.700 0.097 0.000 1.040 154 T CA 1.646 63.931 62.100 0.308 0.000 1.141 154 T CB -0.283 68.844 68.868 0.432 0.000 0.868 154 T HN 0.091 nan 8.240 nan 0.000 0.444 155 R N 0.733 121.328 120.500 0.158 0.000 2.081 155 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 155 R C 2.478 178.767 176.300 -0.019 0.000 1.131 155 R CA 1.438 57.608 56.100 0.117 0.000 0.960 155 R CB -0.049 30.349 30.300 0.165 0.000 0.856 155 R HN 0.477 nan 8.270 nan 0.000 0.436 156 E N -1.221 118.930 120.200 -0.083 0.000 2.152 156 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 156 E C 1.720 178.179 176.600 -0.235 0.000 0.983 156 E CA 1.351 57.666 56.400 -0.142 0.000 0.818 156 E CB 0.189 29.786 29.700 -0.172 0.000 0.758 156 E HN 0.308 nan 8.360 nan 0.000 0.467 157 T N 0.582 114.889 114.554 -0.411 0.000 2.737 157 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 157 T C 2.061 176.608 174.700 -0.256 0.000 1.038 157 T CA 0.886 62.741 62.100 -0.409 0.000 1.144 157 T CB -0.149 68.304 68.868 -0.692 0.000 0.866 157 T HN -0.023 nan 8.240 nan 0.000 0.434 158 V N 1.510 121.185 119.914 -0.399 0.000 2.295 158 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 158 V C 2.658 178.374 176.094 -0.629 0.000 1.049 158 V CA 1.980 63.880 62.300 -0.666 0.000 1.024 158 V CB -0.688 30.387 31.823 -1.246 0.000 0.648 158 V HN 0.502 nan 8.190 nan 0.000 0.447 159 Q N -0.791 118.736 119.800 -0.455 0.000 2.112 159 Q HA -0.281 4.058 4.340 -0.000 0.000 0.206 159 Q C 2.208 178.174 176.000 -0.056 0.000 0.987 159 Q CA 2.504 58.229 55.803 -0.129 0.000 0.858 159 Q CB -0.321 28.451 28.738 0.056 0.000 0.905 159 Q HN 0.854 nan 8.270 nan 0.000 0.420 160 W N 0.545 121.715 121.300 -0.217 0.000 2.402 160 W HA -0.147 4.512 4.660 -0.000 0.000 0.286 160 W C 1.102 177.525 176.519 -0.160 0.000 1.221 160 W CA 0.631 57.872 57.345 -0.173 0.000 1.257 160 W CB -0.113 29.226 29.460 -0.202 0.000 1.120 160 W HN 0.202 nan 8.180 nan 0.000 0.551 161 L N 0.697 121.621 121.223 -0.498 0.000 2.217 161 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 161 L C 2.451 179.074 176.870 -0.411 0.000 1.107 161 L CA 0.823 55.321 54.840 -0.570 0.000 0.783 161 L CB -0.493 41.336 42.059 -0.384 0.000 0.919 161 L HN 0.029 nan 8.230 nan 0.000 0.442 162 L N -1.403 119.634 121.223 -0.310 0.000 2.189 162 L HA -0.014 4.326 4.340 -0.000 0.000 0.199 162 L C 2.018 178.791 176.870 -0.163 0.000 1.074 162 L CA 0.668 55.382 54.840 -0.211 0.000 0.783 162 L CB -0.410 41.556 42.059 -0.156 0.000 0.955 162 L HN 0.130 nan 8.230 nan 0.000 0.460 163 N N 0.025 118.649 118.700 -0.126 0.000 2.188 163 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 163 N C 1.535 176.979 175.510 -0.110 0.000 1.018 163 N CA 1.439 54.449 53.050 -0.067 0.000 0.858 163 N CB -0.047 38.443 38.487 0.004 0.000 0.989 163 N HN 0.306 nan 8.380 nan 0.000 0.426 164 G N -1.328 107.315 108.800 -0.262 0.000 2.765 164 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 164 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 164 G C 1.413 175.994 174.900 -0.532 0.000 1.271 164 G CA 0.576 45.431 45.100 -0.408 0.000 0.865 164 G HN 0.177 nan 8.290 nan 0.000 0.604 165 T N 0.644 114.661 114.554 -0.895 0.000 2.674 165 T HA -0.215 4.135 4.350 -0.000 0.000 0.265 165 T C 2.329 176.940 174.700 -0.148 0.000 1.039 165 T CA 1.404 63.197 62.100 -0.512 0.000 1.150 165 T CB -0.794 67.701 68.868 -0.621 0.000 0.864 165 T HN 0.343 nan 8.240 nan 0.000 0.427 166 c N 2.975 121.461 118.600 -0.190 0.000 2.336 166 c HA -0.108 4.462 4.570 -0.000 0.000 0.275 166 c C -0.090 174.019 174.090 0.031 0.000 1.175 166 c CA 1.631 57.928 56.329 -0.054 0.000 1.771 166 c CB -1.257 41.184 42.510 -0.116 0.000 2.030 166 c HN 0.463 nan 8.230 nan 0.000 0.442 167 P HA -0.089 nan 4.420 nan 0.000 0.225 167 P C 1.299 178.640 177.300 0.069 0.000 1.156 167 P CA 1.544 64.653 63.100 0.016 0.000 0.787 167 P CB -0.365 31.327 31.700 -0.014 0.000 0.802 168 Q N -1.657 118.211 119.800 0.114 0.000 2.167 168 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 168 Q C 1.965 178.183 176.000 0.363 0.000 0.970 168 Q CA 1.020 56.958 55.803 0.225 0.000 0.855 168 Q CB -0.469 28.424 28.738 0.257 0.000 0.911 168 Q HN 0.183 nan 8.270 nan 0.000 0.438 169 F N 0.417 120.422 119.950 0.092 0.000 2.149 169 F HA -0.124 4.403 4.527 -0.000 0.000 0.294 169 F C 1.945 177.707 175.800 -0.063 0.000 1.095 169 F CA 0.748 58.665 58.000 -0.138 0.000 1.276 169 F CB -0.311 38.466 39.000 -0.372 0.000 1.023 169 F HN -0.221 nan 8.300 nan 0.000 0.480 170 V N -0.570 119.300 119.914 -0.073 0.000 2.343 170 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 170 V C 2.473 178.516 176.094 -0.086 0.000 1.051 170 V CA 1.933 64.156 62.300 -0.128 0.000 1.036 170 V CB -1.255 30.559 31.823 -0.015 0.000 0.654 170 V HN 0.301 nan 8.190 nan 0.000 0.451 171 S N 0.862 116.554 115.700 -0.013 0.000 2.374 171 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 171 S C 2.086 176.677 174.600 -0.014 0.000 1.037 171 S CA 1.617 59.819 58.200 0.003 0.000 1.024 171 S CB -0.799 62.426 63.200 0.042 0.000 0.861 171 S HN 0.712 nan 8.310 nan 0.000 0.456 172 G N 1.474 110.277 108.800 0.005 0.000 2.414 172 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 172 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 172 G C 1.356 176.198 174.900 -0.096 0.000 1.188 172 G CA 0.582 45.685 45.100 0.006 0.000 0.783 172 G HN 0.426 nan 8.290 nan 0.000 0.537 173 L N 0.047 121.137 121.223 -0.222 0.000 2.081 173 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 173 L C 2.934 179.669 176.870 -0.224 0.000 1.080 173 L CA 0.713 55.427 54.840 -0.211 0.000 0.754 173 L CB -0.304 41.566 42.059 -0.315 0.000 0.893 173 L HN 0.201 nan 8.230 nan 0.000 0.433 174 L N -0.422 120.680 121.223 -0.202 0.000 1.994 174 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 174 L C 2.662 179.376 176.870 -0.260 0.000 1.071 174 L CA 1.918 56.615 54.840 -0.238 0.000 0.745 174 L CB -0.497 41.488 42.059 -0.123 0.000 0.892 174 L HN 0.445 nan 8.230 nan 0.000 0.431 175 E N -0.710 119.387 120.200 -0.172 0.000 2.299 175 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 175 E C 1.828 178.323 176.600 -0.176 0.000 0.998 175 E CA 1.018 57.329 56.400 -0.148 0.000 0.851 175 E CB -0.085 29.569 29.700 -0.077 0.000 0.795 175 E HN 0.401 nan 8.360 nan 0.000 0.492 176 S N -0.224 115.365 115.700 -0.185 0.000 2.575 176 S HA 0.189 4.659 4.470 -0.000 0.000 0.215 176 S C 1.666 176.045 174.600 -0.369 0.000 0.966 176 S CA 0.012 58.114 58.200 -0.163 0.000 0.911 176 S CB 0.688 63.868 63.200 -0.034 0.000 0.780 176 S HN 0.321 nan 8.310 nan 0.000 0.514 177 G N 0.965 109.347 108.800 -0.698 0.000 3.277 177 G HA2 0.185 4.144 3.960 -0.000 0.000 0.243 177 G HA3 0.185 4.144 3.960 -0.000 0.000 0.243 177 G C 1.229 175.572 174.900 -0.928 0.000 1.107 177 G CA -0.390 43.794 45.100 -1.527 0.000 0.771 177 G HN 0.177 nan 8.290 nan 0.000 0.544 178 K N 1.897 121.979 120.400 -0.530 0.000 2.030 178 K HA -0.208 4.112 4.320 -0.000 0.000 0.222 178 K C 2.773 179.207 176.600 -0.278 0.000 1.056 178 K CA 2.042 58.127 56.287 -0.338 0.000 0.957 178 K CB -0.648 31.726 32.500 -0.209 0.000 0.727 178 K HN 0.445 nan 8.250 nan 0.000 0.452 179 S N 0.432 115.989 115.700 -0.239 0.000 2.447 179 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 179 S C 1.914 176.446 174.600 -0.113 0.000 1.006 179 S CA 1.492 59.609 58.200 -0.138 0.000 0.957 179 S CB -0.064 63.079 63.200 -0.095 0.000 0.773 179 S HN 0.484 nan 8.310 nan 0.000 0.507 180 E N 1.178 121.258 120.200 -0.200 0.000 2.250 180 E HA 0.148 4.498 4.350 -0.000 0.000 0.192 180 E C 1.801 178.397 176.600 -0.006 0.000 0.986 180 E CA 0.174 56.518 56.400 -0.092 0.000 0.849 180 E CB -0.267 29.433 29.700 -0.001 0.000 0.797 180 E HN 0.487 nan 8.360 nan 0.000 0.482 181 L N 0.626 121.762 121.223 -0.145 0.000 2.156 181 L HA -0.014 4.325 4.340 -0.000 0.000 0.208 181 L C 2.317 179.249 176.870 0.103 0.000 1.095 181 L CA 1.027 55.830 54.840 -0.061 0.000 0.770 181 L CB -0.097 41.675 42.059 -0.479 0.000 0.914 181 L HN 0.034 nan 8.230 nan 0.000 0.439 182 K N -0.018 120.409 120.400 0.045 0.000 2.288 182 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 182 K C 0.874 177.570 176.600 0.160 0.000 1.048 182 K CA 0.153 56.494 56.287 0.089 0.000 0.956 182 K CB 0.042 32.560 32.500 0.030 0.000 0.746 182 K HN 0.122 nan 8.250 nan 0.000 0.461 183 K N 1.811 122.352 120.400 0.235 0.000 2.559 183 K HA -0.099 4.221 4.320 -0.000 0.000 0.279 183 K C -0.310 176.520 176.600 0.383 0.000 0.967 183 K CA 0.796 57.241 56.287 0.264 0.000 1.000 183 K CB 0.472 33.090 32.500 0.198 0.000 0.890 183 K HN -0.062 nan 8.250 nan 0.000 0.501 184 Q N 2.240 122.205 119.800 0.275 0.000 2.353 184 Q HA 0.390 4.730 4.340 -0.000 0.000 0.268 184 Q C -1.238 174.936 176.000 0.289 0.000 1.045 184 Q CA -0.821 55.148 55.803 0.277 0.000 0.811 184 Q CB 2.333 31.162 28.738 0.151 0.000 1.305 184 Q HN 0.318 nan 8.270 nan 0.000 0.447 185 V N 2.404 122.542 119.914 0.375 0.000 2.483 185 V HA 0.322 4.442 4.120 -0.000 0.000 0.297 185 V C -0.102 176.197 176.094 0.342 0.000 1.027 185 V CA -0.931 61.552 62.300 0.306 0.000 0.855 185 V CB 1.867 33.857 31.823 0.279 0.000 0.995 185 V HN 0.550 nan 8.190 nan 0.000 0.424 186 K N 6.221 126.775 120.400 0.258 0.000 2.368 186 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 186 K C -2.335 174.409 176.600 0.240 0.000 1.035 186 K CA -1.176 55.262 56.287 0.251 0.000 0.973 186 K CB 0.892 33.497 32.500 0.175 0.000 0.957 186 K HN 0.422 nan 8.250 nan 0.000 0.474 187 P HA 0.086 nan 4.420 nan 0.000 0.277 187 P C -1.312 176.101 177.300 0.188 0.000 1.240 187 P CA -0.436 62.806 63.100 0.237 0.000 0.798 187 P CB 0.735 32.500 31.700 0.108 0.000 0.979 188 K N 0.730 121.267 120.400 0.229 0.000 2.259 188 K HA 0.853 5.173 4.320 -0.000 0.000 0.252 188 K C -1.164 175.584 176.600 0.246 0.000 0.936 188 K CA -1.081 55.346 56.287 0.233 0.000 0.810 188 K CB 2.087 34.746 32.500 0.264 0.000 1.143 188 K HN 0.400 nan 8.250 nan 0.000 0.427 189 A N 2.584 125.530 122.820 0.210 0.000 2.414 189 A HA 0.784 5.104 4.320 -0.000 0.000 0.306 189 A C -1.764 175.980 177.584 0.266 0.000 1.054 189 A CA -0.874 51.216 52.037 0.088 0.000 0.724 189 A CB 0.524 19.496 19.000 -0.047 0.000 1.267 189 A HN 0.948 nan 8.150 nan 0.000 0.418 190 W N 0.635 122.006 121.300 0.118 0.000 3.098 190 W HA 0.799 5.459 4.660 -0.000 0.000 0.367 190 W C -2.201 174.435 176.519 0.196 0.000 1.163 190 W CA -1.110 56.306 57.345 0.120 0.000 1.113 190 W CB 0.727 30.239 29.460 0.087 0.000 1.501 190 W HN 0.530 nan 8.180 nan 0.000 0.598 191 L N 2.848 124.371 121.223 0.501 0.000 2.381 191 L HA 0.795 5.135 4.340 -0.000 0.000 0.268 191 L C 0.158 177.372 176.870 0.574 0.000 0.997 191 L CA -0.763 54.370 54.840 0.489 0.000 0.818 191 L CB 1.890 44.233 42.059 0.474 0.000 1.310 191 L HN 0.744 nan 8.230 nan 0.000 0.416 192 S N 1.492 117.558 115.700 0.610 0.000 2.840 192 S HA 0.723 5.193 4.470 -0.000 0.000 0.307 192 S C -0.841 174.058 174.600 0.498 0.000 1.180 192 S CA -0.957 57.556 58.200 0.521 0.000 0.846 192 S CB 2.284 65.802 63.200 0.530 0.000 1.233 192 S HN 0.677 nan 8.310 nan 0.000 0.548 193 R N 0.374 121.096 120.500 0.369 0.000 2.850 193 R HA 0.467 4.807 4.340 -0.000 0.000 0.266 193 R C 0.266 176.677 176.300 0.184 0.000 1.782 193 R CA -0.266 56.004 56.100 0.282 0.000 1.310 193 R CB 0.470 30.975 30.300 0.341 0.000 1.337 193 R HN 0.969 nan 8.270 nan 0.000 0.546 194 G N 2.605 111.491 108.800 0.143 0.000 2.570 194 G HA2 0.269 4.229 3.960 -0.000 0.000 0.276 194 G HA3 0.269 4.229 3.960 -0.000 0.000 0.276 194 G C -2.041 172.897 174.900 0.064 0.000 1.346 194 G CA -0.944 44.219 45.100 0.106 0.000 1.034 194 G HN 0.468 nan 8.290 nan 0.000 0.512 195 P HA 0.126 nan 4.420 nan 0.000 0.264 195 P C 0.154 177.458 177.300 0.006 0.000 1.193 195 P CA -0.078 63.040 63.100 0.029 0.000 0.763 195 P CB 0.834 32.549 31.700 0.025 0.000 0.810 196 S N 3.322 119.023 115.700 0.001 0.000 2.488 196 S HA 0.182 4.652 4.470 -0.000 0.000 0.278 196 S C -1.536 173.049 174.600 -0.026 0.000 1.259 196 S CA -0.773 57.415 58.200 -0.021 0.000 1.061 196 S CB 0.110 63.301 63.200 -0.015 0.000 0.910 196 S HN 0.277 nan 8.310 nan 0.000 0.491 197 P HA 0.191 nan 4.420 nan 0.000 0.226 197 P C 0.709 177.988 177.300 -0.035 0.000 1.153 197 P CA 0.921 63.997 63.100 -0.040 0.000 0.777 197 P CB -0.099 31.567 31.700 -0.058 0.000 0.794 198 G N -1.273 107.505 108.800 -0.036 0.000 2.782 198 G HA2 0.383 4.343 3.960 -0.000 0.000 0.304 198 G HA3 0.383 4.343 3.960 -0.000 0.000 0.304 198 G C -2.322 172.564 174.900 -0.024 0.000 1.315 198 G CA -0.765 44.318 45.100 -0.030 0.000 0.791 198 G HN -0.267 nan 8.290 nan 0.000 0.519 199 P HA 0.031 nan 4.420 nan 0.000 0.205 199 P C 1.692 178.983 177.300 -0.017 0.000 1.203 199 P CA 1.937 65.028 63.100 -0.015 0.000 0.926 199 P CB -0.214 31.478 31.700 -0.014 0.000 0.767 200 G N -0.640 108.147 108.800 -0.021 0.000 2.920 200 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.208 200 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.208 200 G C 0.907 175.787 174.900 -0.034 0.000 1.159 200 G CA -0.169 44.919 45.100 -0.021 0.000 0.784 200 G HN 0.149 nan 8.290 nan 0.000 0.535 201 R N -0.605 119.868 120.500 -0.045 0.000 2.517 201 R HA 0.688 5.028 4.340 -0.000 0.000 0.250 201 R C -0.452 175.800 176.300 -0.079 0.000 1.213 201 R CA -0.466 55.591 56.100 -0.071 0.000 1.146 201 R CB 0.266 30.519 30.300 -0.078 0.000 1.279 201 R HN 0.061 nan 8.270 nan 0.000 0.597 202 L N 0.565 121.712 121.223 -0.127 0.000 2.465 202 L HA 0.368 4.708 4.340 -0.000 0.000 0.257 202 L C -1.298 175.448 176.870 -0.207 0.000 0.988 202 L CA -1.182 53.568 54.840 -0.150 0.000 0.827 202 L CB 2.370 44.312 42.059 -0.195 0.000 1.397 202 L HN 0.220 nan 8.230 nan 0.000 0.410 203 L N 3.193 124.310 121.223 -0.177 0.000 2.301 203 L HA 0.469 4.808 4.340 -0.000 0.000 0.278 203 L C -0.890 175.831 176.870 -0.249 0.000 1.022 203 L CA -0.207 54.514 54.840 -0.198 0.000 0.854 203 L CB 0.951 42.950 42.059 -0.100 0.000 1.226 203 L HN 0.330 nan 8.230 nan 0.000 0.429 204 L N 5.520 126.465 121.223 -0.463 0.000 2.367 204 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 204 L C -0.312 176.485 176.870 -0.121 0.000 1.129 204 L CA 0.277 54.785 54.840 -0.552 0.000 0.839 204 L CB 1.406 42.724 42.059 -1.235 0.000 1.133 204 L HN 0.319 nan 8.230 nan 0.000 0.453 205 V N 2.402 122.443 119.914 0.211 0.000 2.483 205 V HA 0.329 4.449 4.120 -0.000 0.000 0.297 205 V C -0.562 175.712 176.094 0.300 0.000 1.027 205 V CA -0.686 61.755 62.300 0.236 0.000 0.855 205 V CB 1.740 33.657 31.823 0.156 0.000 0.995 205 V HN 0.851 nan 8.190 nan 0.000 0.424 206 c N 6.394 125.050 118.600 0.094 0.000 2.271 206 c HA 0.566 5.135 4.570 -0.000 0.000 0.323 206 c C 0.102 173.943 174.090 -0.415 0.000 1.245 206 c CA -0.336 55.882 56.329 -0.185 0.000 1.548 206 c CB -0.693 41.484 42.510 -0.555 0.000 2.214 206 c HN 0.935 nan 8.230 nan 0.000 0.477 207 H N 3.786 122.552 119.070 -0.506 0.000 2.467 207 H HA 0.589 5.145 4.556 -0.000 0.000 0.331 207 H C -0.608 174.302 175.328 -0.698 0.000 1.120 207 H CA -0.290 55.342 56.048 -0.694 0.000 1.270 207 H CB 1.762 30.769 29.762 -1.259 0.000 1.466 207 H HN 0.476 nan 8.280 nan 0.000 0.504 208 V N 2.474 122.197 119.914 -0.318 0.000 2.612 208 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 208 V C -0.455 175.783 176.094 0.239 0.000 1.059 208 V CA -0.757 61.481 62.300 -0.104 0.000 0.886 208 V CB 1.629 33.367 31.823 -0.141 0.000 1.007 208 V HN 0.933 nan 8.190 nan 0.000 0.426 209 S N 1.817 117.730 115.700 0.354 0.000 2.541 209 S HA 0.857 5.326 4.470 -0.000 0.000 0.271 209 S C 0.146 174.956 174.600 0.350 0.000 1.133 209 S CA -0.039 58.425 58.200 0.440 0.000 0.876 209 S CB 2.026 65.512 63.200 0.477 0.000 1.105 209 S HN 2.421 nan 8.310 nan 0.000 0.470 210 G N 1.138 110.056 108.800 0.196 0.000 2.226 210 G HA2 0.010 3.970 3.960 -0.000 0.000 0.176 210 G HA3 0.010 3.970 3.960 -0.000 0.000 0.176 210 G C -0.560 174.469 174.900 0.214 0.000 1.042 210 G CA -0.179 45.009 45.100 0.147 0.000 0.732 210 G HN 1.748 nan 8.290 nan 0.000 0.494 211 F N -1.510 118.507 119.950 0.112 0.000 2.493 211 F HA 0.756 5.283 4.527 -0.000 0.000 0.329 211 F C 0.758 176.721 175.800 0.271 0.000 1.126 211 F CA -2.195 55.842 58.000 0.062 0.000 0.937 211 F CB 0.973 39.736 39.000 -0.395 0.000 1.146 211 F HN 0.028 nan 8.300 nan 0.000 0.442 212 Y N 3.460 123.961 120.300 0.334 0.000 2.262 212 Y HA 0.432 4.981 4.550 -0.000 0.000 0.295 212 Y C -1.989 174.207 175.900 0.492 0.000 1.121 212 Y CA -0.473 57.824 58.100 0.328 0.000 1.144 212 Y CB -1.007 37.586 38.460 0.221 0.000 1.043 212 Y HN 0.325 nan 8.280 nan 0.000 0.528 213 P HA 0.044 nan 4.420 nan 0.000 0.264 213 P C 0.249 177.764 177.300 0.359 0.000 1.236 213 P CA 0.488 63.591 63.100 0.006 0.000 0.811 213 P CB 0.727 32.483 31.700 0.092 0.000 0.840 214 K N 5.462 125.960 120.400 0.164 0.000 2.032 214 K HA -0.075 4.244 4.320 -0.000 0.000 0.209 214 K C -1.057 175.592 176.600 0.082 0.000 1.048 214 K CA 0.771 57.060 56.287 0.004 0.000 0.927 214 K CB -1.307 30.897 32.500 -0.493 0.000 0.712 214 K HN 0.436 nan 8.250 nan 0.000 0.441 215 P HA -0.056 nan 4.420 nan 0.000 0.256 215 P C -0.706 176.648 177.300 0.090 0.000 1.189 215 P CA 0.488 63.600 63.100 0.020 0.000 0.808 215 P CB 0.841 32.535 31.700 -0.011 0.000 0.793 216 V N 4.694 124.625 119.914 0.028 0.000 3.155 216 V HA 0.723 4.843 4.120 -0.000 0.000 0.313 216 V C -1.706 174.417 176.094 0.049 0.000 1.162 216 V CA -0.845 61.429 62.300 -0.043 0.000 1.048 216 V CB 2.739 34.296 31.823 -0.443 0.000 1.092 216 V HN 0.588 nan 8.190 nan 0.000 0.447 217 W N 2.704 123.883 121.300 -0.201 0.000 2.835 217 W HA 0.703 5.363 4.660 -0.000 0.000 0.326 217 W C -1.915 174.486 176.519 -0.197 0.000 1.024 217 W CA -0.349 56.898 57.345 -0.165 0.000 1.267 217 W CB 1.583 30.970 29.460 -0.121 0.000 1.267 217 W HN 0.428 nan 8.180 nan 0.000 0.412 218 V N 5.330 124.917 119.914 -0.544 0.000 2.540 218 V HA 0.958 5.078 4.120 -0.000 0.000 0.302 218 V C -0.247 175.344 176.094 -0.838 0.000 1.035 218 V CA -0.719 61.214 62.300 -0.612 0.000 0.873 218 V CB 0.933 32.483 31.823 -0.455 0.000 0.992 218 V HN 0.430 nan 8.190 nan 0.000 0.428 219 K N 3.149 123.032 120.400 -0.861 0.000 2.543 219 K HA 0.571 4.891 4.320 -0.000 0.000 0.255 219 K C -1.269 175.086 176.600 -0.408 0.000 0.934 219 K CA -0.708 55.191 56.287 -0.647 0.000 0.810 219 K CB 1.031 33.042 32.500 -0.815 0.000 1.315 219 K HN 0.625 nan 8.250 nan 0.000 0.433 220 W N 2.392 123.533 121.300 -0.265 0.000 2.216 220 W HA 0.593 5.253 4.660 -0.000 0.000 0.326 220 W C 0.631 177.069 176.519 -0.135 0.000 1.319 220 W CA -0.019 57.218 57.345 -0.180 0.000 1.213 220 W CB 0.864 30.227 29.460 -0.162 0.000 1.171 220 W HN 0.472 nan 8.180 nan 0.000 0.557 221 M N 3.458 123.165 119.600 0.178 0.000 2.457 221 M HA 0.365 4.845 4.480 -0.000 0.000 0.300 221 M C 0.321 176.701 176.300 0.132 0.000 1.141 221 M CA -1.113 54.254 55.300 0.112 0.000 0.901 221 M CB 2.551 35.192 32.600 0.068 0.000 1.687 221 M HN 0.443 nan 8.290 nan 0.000 0.449 222 R N 2.387 122.948 120.500 0.101 0.000 1.583 222 R HA 0.250 4.590 4.340 -0.000 0.000 0.125 222 R C 1.043 177.413 176.300 0.116 0.000 0.977 222 R CA 1.535 57.694 56.100 0.098 0.000 1.738 222 R CB -0.914 29.422 30.300 0.060 0.000 0.679 222 R HN 0.907 nan 8.270 nan 0.000 0.652 223 G N 0.598 109.454 108.800 0.095 0.000 3.316 223 G HA2 0.117 4.077 3.960 -0.000 0.000 0.255 223 G HA3 0.117 4.077 3.960 -0.000 0.000 0.255 223 G C -0.184 174.775 174.900 0.099 0.000 0.880 223 G CA 0.411 45.571 45.100 0.100 0.000 1.956 223 G HN 0.642 nan 8.290 nan 0.000 0.634 224 E N -1.613 118.656 120.200 0.116 0.000 3.991 224 E HA -0.228 4.122 4.350 -0.000 0.000 0.331 224 E C 0.319 176.970 176.600 0.085 0.000 0.628 224 E CA 1.475 57.937 56.400 0.103 0.000 1.192 224 E CB -0.408 29.355 29.700 0.104 0.000 1.683 224 E HN 0.585 nan 8.360 nan 0.000 0.416 225 Q N 0.844 120.691 119.800 0.078 0.000 2.312 225 Q HA 0.303 4.642 4.340 -0.000 0.000 0.263 225 Q C -0.953 175.092 176.000 0.074 0.000 0.995 225 Q CA -0.361 55.485 55.803 0.072 0.000 0.853 225 Q CB 1.566 30.337 28.738 0.054 0.000 1.300 225 Q HN 0.081 nan 8.270 nan 0.000 0.448 226 E N 1.154 121.406 120.200 0.087 0.000 2.537 226 E HA 0.075 4.425 4.350 -0.000 0.000 0.269 226 E C -0.653 175.981 176.600 0.055 0.000 1.038 226 E CA 0.344 56.797 56.400 0.087 0.000 0.977 226 E CB 0.048 29.813 29.700 0.108 0.000 0.973 226 E HN 0.424 nan 8.360 nan 0.000 0.456 227 Q N -0.089 119.736 119.800 0.043 0.000 2.379 227 Q HA 0.267 4.607 4.340 -0.000 0.000 0.278 227 Q C -0.238 175.763 176.000 0.002 0.000 1.068 227 Q CA -0.765 55.051 55.803 0.021 0.000 0.816 227 Q CB 1.392 30.143 28.738 0.020 0.000 1.387 227 Q HN 0.446 nan 8.270 nan 0.000 0.413 228 Q N 1.631 121.423 119.800 -0.013 0.000 2.212 228 Q HA 0.108 4.448 4.340 -0.000 0.000 0.199 228 Q C 1.148 177.125 176.000 -0.039 0.000 0.950 228 Q CA 1.226 57.016 55.803 -0.022 0.000 0.863 228 Q CB -0.069 28.657 28.738 -0.021 0.000 0.944 228 Q HN 1.007 nan 8.270 nan 0.000 0.465 229 G N 0.288 109.055 108.800 -0.054 0.000 2.990 229 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.206 229 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.206 229 G C 0.063 174.916 174.900 -0.080 0.000 1.169 229 G CA 0.057 45.111 45.100 -0.077 0.000 0.819 229 G HN 0.166 nan 8.290 nan 0.000 0.517 230 T N 0.496 115.022 114.554 -0.047 0.000 2.834 230 T HA 0.310 4.660 4.350 -0.000 0.000 0.298 230 T C -0.068 174.608 174.700 -0.041 0.000 0.966 230 T CA 0.221 62.316 62.100 -0.008 0.000 1.141 230 T CB 1.578 70.454 68.868 0.013 0.000 0.905 230 T HN 0.211 nan 8.240 nan 0.000 0.535 231 Q N 4.388 124.169 119.800 -0.032 0.000 2.401 231 Q HA 0.349 4.689 4.340 -0.000 0.000 0.260 231 Q C -2.622 173.341 176.000 -0.063 0.000 1.034 231 Q CA -2.240 53.530 55.803 -0.054 0.000 0.737 231 Q CB 1.176 29.879 28.738 -0.059 0.000 1.227 231 Q HN 0.311 nan 8.270 nan 0.000 0.488 232 P HA 0.369 nan 4.420 nan 0.000 0.281 232 P C -0.167 177.068 177.300 -0.109 0.000 1.249 232 P CA -0.223 62.802 63.100 -0.125 0.000 0.810 232 P CB 1.574 33.182 31.700 -0.154 0.000 1.008 233 G N 1.065 109.788 108.800 -0.129 0.000 2.543 233 G HA2 0.289 4.249 3.960 -0.000 0.000 0.267 233 G HA3 0.289 4.249 3.960 -0.000 0.000 0.267 233 G C -0.701 174.144 174.900 -0.092 0.000 1.406 233 G CA -0.437 44.601 45.100 -0.104 0.000 1.048 233 G HN 0.381 nan 8.290 nan 0.000 0.548 234 D N -0.634 119.730 120.400 -0.061 0.000 2.354 234 D HA 0.371 5.011 4.640 -0.000 0.000 0.247 234 D C -0.011 176.263 176.300 -0.043 0.000 1.138 234 D CA -0.024 53.952 54.000 -0.040 0.000 0.958 234 D CB 1.365 42.168 40.800 0.004 0.000 1.144 234 D HN 0.150 nan 8.370 nan 0.000 0.458 235 I N 1.098 121.646 120.570 -0.036 0.000 2.276 235 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 235 I C -0.471 175.733 176.117 0.145 0.000 1.109 235 I CA -0.390 60.906 61.300 -0.005 0.000 1.229 235 I CB -0.139 37.770 38.000 -0.152 0.000 1.452 235 I HN -0.025 nan 8.210 nan 0.000 0.497 236 L N 7.959 129.347 121.223 0.275 0.000 2.360 236 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 236 L C -2.123 175.036 176.870 0.482 0.000 1.057 236 L CA -1.476 53.589 54.840 0.375 0.000 0.803 236 L CB 0.640 42.894 42.059 0.324 0.000 1.207 236 L HN 0.349 nan 8.230 nan 0.000 0.445 237 P HA 0.194 nan 4.420 nan 0.000 0.286 237 P C -1.210 176.012 177.300 -0.129 0.000 1.269 237 P CA -0.547 62.468 63.100 -0.142 0.000 0.787 237 P CB 0.866 32.445 31.700 -0.203 0.000 0.920 238 N N 1.263 119.817 118.700 -0.244 0.000 2.408 238 N HA 0.179 4.919 4.740 -0.000 0.000 0.260 238 N C 1.551 176.965 175.510 -0.160 0.000 1.242 238 N CA -0.326 52.632 53.050 -0.154 0.000 0.959 238 N CB 0.669 39.072 38.487 -0.140 0.000 1.201 238 N HN 0.363 nan 8.380 nan 0.000 0.511 239 A N 0.471 123.230 122.820 -0.101 0.000 1.902 239 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 239 A C 0.502 178.028 177.584 -0.098 0.000 1.181 239 A CA 1.572 53.559 52.037 -0.084 0.000 0.623 239 A CB -0.427 18.538 19.000 -0.058 0.000 0.818 239 A HN 0.751 nan 8.150 nan 0.000 0.443 240 D N 0.420 120.758 120.400 -0.103 0.000 3.134 240 D HA 0.135 4.775 4.640 -0.000 0.000 0.248 240 D C 0.178 176.393 176.300 -0.141 0.000 1.273 240 D CA 0.194 54.134 54.000 -0.101 0.000 0.904 240 D CB -1.169 39.589 40.800 -0.070 0.000 1.089 240 D HN 0.698 nan 8.370 nan 0.000 0.478 241 E N -0.865 119.224 120.200 -0.185 0.000 2.257 241 E HA -0.318 4.031 4.350 -0.000 0.000 0.224 241 E C -0.803 175.606 176.600 -0.319 0.000 1.286 241 E CA 0.920 57.170 56.400 -0.251 0.000 0.716 241 E CB -2.655 26.963 29.700 -0.136 0.000 1.159 241 E HN 0.540 nan 8.360 nan 0.000 0.367 242 T N -3.245 111.067 114.554 -0.403 0.000 2.804 242 T HA 0.733 5.082 4.350 -0.000 0.000 0.272 242 T C -0.252 173.964 174.700 -0.806 0.000 0.986 242 T CA -0.794 61.040 62.100 -0.443 0.000 0.999 242 T CB 0.933 69.695 68.868 -0.176 0.000 1.307 242 T HN 0.330 nan 8.240 nan 0.000 0.586 243 W N -0.501 120.492 121.300 -0.511 0.000 2.882 243 W HA 0.656 5.315 4.660 -0.000 0.000 0.345 243 W C -1.431 174.716 176.519 -0.621 0.000 1.125 243 W CA -1.090 55.869 57.345 -0.643 0.000 1.167 243 W CB 1.527 30.461 29.460 -0.875 0.000 1.431 243 W HN 0.818 nan 8.180 nan 0.000 0.543 244 Y N 3.072 123.365 120.300 -0.012 0.000 2.373 244 Y HA 0.697 5.247 4.550 -0.000 0.000 0.336 244 Y C -1.930 174.089 175.900 0.198 0.000 0.979 244 Y CA -1.426 56.746 58.100 0.120 0.000 1.080 244 Y CB 1.039 39.561 38.460 0.103 0.000 1.190 244 Y HN 0.373 nan 8.280 nan 0.000 0.446 245 L N 6.638 127.639 121.223 -0.370 0.000 2.362 245 L HA 0.680 5.019 4.340 -0.000 0.000 0.271 245 L C -1.345 175.065 176.870 -0.767 0.000 1.002 245 L CA -0.743 53.807 54.840 -0.483 0.000 0.818 245 L CB 1.843 43.812 42.059 -0.149 0.000 1.298 245 L HN 0.819 nan 8.230 nan 0.000 0.420 246 R N 3.287 123.401 120.500 -0.644 0.000 2.711 246 R HA 0.923 5.263 4.340 -0.000 0.000 0.284 246 R C -1.668 174.437 176.300 -0.324 0.000 0.968 246 R CA -0.552 55.240 56.100 -0.514 0.000 0.924 246 R CB 1.842 31.908 30.300 -0.390 0.000 1.162 246 R HN 0.847 nan 8.270 nan 0.000 0.465 247 A N 1.982 124.640 122.820 -0.270 0.000 2.408 247 A HA 0.455 4.775 4.320 -0.000 0.000 0.295 247 A C -0.896 176.759 177.584 0.117 0.000 1.040 247 A CA -0.680 51.285 52.037 -0.121 0.000 0.707 247 A CB 1.620 20.495 19.000 -0.207 0.000 1.235 247 A HN 0.746 nan 8.150 nan 0.000 0.418 248 T N -0.340 114.275 114.554 0.102 0.000 2.885 248 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 248 T C -0.875 173.774 174.700 -0.084 0.000 1.019 248 T CA -0.694 61.444 62.100 0.064 0.000 1.010 248 T CB 1.493 70.339 68.868 -0.036 0.000 1.022 248 T HN 1.235 nan 8.240 nan 0.000 0.466 249 L N 1.954 122.951 121.223 -0.376 0.000 2.406 249 L HA 0.582 4.921 4.340 -0.000 0.000 0.272 249 L C -1.260 175.348 176.870 -0.437 0.000 0.980 249 L CA -0.470 54.056 54.840 -0.523 0.000 0.831 249 L CB 1.930 43.378 42.059 -1.019 0.000 1.253 249 L HN 0.856 nan 8.230 nan 0.000 0.406 250 D N 4.268 124.493 120.400 -0.290 0.000 2.453 250 D HA 0.429 5.069 4.640 -0.000 0.000 0.223 250 D C -0.797 175.361 176.300 -0.237 0.000 1.183 250 D CA 0.032 53.894 54.000 -0.230 0.000 0.933 250 D CB 0.432 41.141 40.800 -0.152 0.000 1.038 250 D HN 0.295 nan 8.370 nan 0.000 0.513 251 V N 2.248 121.991 119.914 -0.284 0.000 2.919 251 V HA 0.489 4.608 4.120 -0.000 0.000 0.316 251 V C 0.557 176.536 176.094 -0.192 0.000 1.077 251 V CA -1.251 60.897 62.300 -0.253 0.000 0.977 251 V CB 1.582 33.204 31.823 -0.335 0.000 1.039 251 V HN 0.288 nan 8.190 nan 0.000 0.441 252 V N 0.793 120.621 119.914 -0.144 0.000 2.715 252 V HA 0.438 4.557 4.120 -0.000 0.000 0.299 252 V C 1.582 177.612 176.094 -0.105 0.000 1.054 252 V CA 0.420 62.658 62.300 -0.104 0.000 1.077 252 V CB 0.108 31.888 31.823 -0.073 0.000 0.972 252 V HN 1.142 nan 8.190 nan 0.000 0.484 253 A N 3.840 126.614 122.820 -0.076 0.000 1.908 253 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 253 A C 2.158 179.728 177.584 -0.023 0.000 1.181 253 A CA 2.063 54.069 52.037 -0.051 0.000 0.627 253 A CB -1.208 17.783 19.000 -0.015 0.000 0.818 253 A HN 1.282 nan 8.150 nan 0.000 0.445 254 G N -0.213 108.577 108.800 -0.017 0.000 2.625 254 G HA2 0.034 3.994 3.960 -0.000 0.000 0.214 254 G HA3 0.034 3.994 3.960 -0.000 0.000 0.214 254 G C 0.766 175.667 174.900 0.001 0.000 1.132 254 G CA 0.916 46.018 45.100 0.002 0.000 0.782 254 G HN 0.831 nan 8.290 nan 0.000 0.538 255 E N -0.967 119.217 120.200 -0.026 0.000 3.105 255 E HA 0.589 4.939 4.350 -0.000 0.000 0.198 255 E C 1.401 177.964 176.600 -0.062 0.000 0.976 255 E CA 0.073 56.457 56.400 -0.026 0.000 1.219 255 E CB 0.744 30.424 29.700 -0.034 0.000 1.081 255 E HN 0.102 nan 8.360 nan 0.000 0.464 256 A N 1.185 123.962 122.820 -0.071 0.000 2.016 256 A HA 0.336 4.656 4.320 -0.000 0.000 0.217 256 A C 1.589 179.216 177.584 0.072 0.000 1.162 256 A CA 0.589 52.536 52.037 -0.150 0.000 0.662 256 A CB -0.105 18.728 19.000 -0.277 0.000 0.812 256 A HN 0.429 nan 8.150 nan 0.000 0.450 257 A N -0.580 122.323 122.820 0.139 0.000 2.515 257 A HA 0.447 4.767 4.320 -0.000 0.000 0.263 257 A C 1.513 179.191 177.584 0.157 0.000 1.096 257 A CA 0.689 52.838 52.037 0.185 0.000 0.769 257 A CB -0.844 18.234 19.000 0.130 0.000 1.040 257 A HN 1.910 nan 8.150 nan 0.000 0.505 258 G N 1.767 110.698 108.800 0.219 0.000 2.259 258 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 258 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 258 G C 0.279 175.346 174.900 0.278 0.000 1.001 258 G CA -0.005 45.227 45.100 0.220 0.000 0.627 258 G HN 0.751 nan 8.290 nan 0.000 0.501 259 L N 1.208 122.579 121.223 0.246 0.000 2.482 259 L HA 0.540 4.879 4.340 -0.000 0.000 0.273 259 L C 0.816 177.910 176.870 0.373 0.000 1.228 259 L CA 0.754 55.744 54.840 0.251 0.000 0.827 259 L CB 1.316 43.434 42.059 0.099 0.000 1.099 259 L HN 0.316 nan 8.230 nan 0.000 0.494 260 S N 1.037 116.941 115.700 0.341 0.000 2.566 260 S HA 0.263 4.733 4.470 -0.000 0.000 0.273 260 S C -1.124 173.416 174.600 -0.100 0.000 1.157 260 S CA -0.756 57.466 58.200 0.037 0.000 0.938 260 S CB 1.359 64.415 63.200 -0.240 0.000 1.087 260 S HN 0.681 nan 8.310 nan 0.000 0.474 261 c N 6.118 124.433 118.600 -0.476 0.000 2.325 261 c HA 0.694 5.264 4.570 -0.000 0.000 0.347 261 c C -0.117 173.694 174.090 -0.465 0.000 1.263 261 c CA -0.410 55.435 56.329 -0.806 0.000 1.806 261 c CB -0.653 41.175 42.510 -1.135 0.000 2.405 261 c HN 0.831 nan 8.230 nan 0.000 0.537 262 R N 4.474 124.749 120.500 -0.375 0.000 2.445 262 R HA 0.654 4.994 4.340 -0.000 0.000 0.308 262 R C -1.343 174.869 176.300 -0.147 0.000 0.961 262 R CA -0.447 55.546 56.100 -0.178 0.000 0.862 262 R CB 1.989 32.286 30.300 -0.004 0.000 1.144 262 R HN 0.603 nan 8.270 nan 0.000 0.447 263 V N 3.855 123.737 119.914 -0.053 0.000 2.407 263 V HA 0.355 4.474 4.120 -0.000 0.000 0.291 263 V C -0.132 176.019 176.094 0.095 0.000 1.018 263 V CA -0.806 61.473 62.300 -0.035 0.000 0.842 263 V CB 1.883 33.632 31.823 -0.123 0.000 0.996 263 V HN 0.531 nan 8.190 nan 0.000 0.426 264 K N 4.442 124.980 120.400 0.229 0.000 2.389 264 K HA 0.498 4.817 4.320 -0.000 0.000 0.261 264 K C -0.794 175.871 176.600 0.110 0.000 1.014 264 K CA -0.484 55.890 56.287 0.144 0.000 0.920 264 K CB 1.054 33.591 32.500 0.062 0.000 1.149 264 K HN 0.824 nan 8.250 nan 0.000 0.444 265 H N 0.569 119.603 119.070 -0.061 0.000 2.865 265 H HA 0.094 4.650 4.556 -0.000 0.000 0.372 265 H C 0.746 176.051 175.328 -0.039 0.000 1.173 265 H CA -0.395 55.605 56.048 -0.081 0.000 1.147 265 H CB 2.014 31.692 29.762 -0.139 0.000 1.805 265 H HN 0.628 nan 8.280 nan 0.000 0.553 266 S N 1.442 116.705 115.700 -0.728 0.000 2.399 266 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 266 S C 2.057 176.453 174.600 -0.340 0.000 1.022 266 S CA 1.463 59.381 58.200 -0.470 0.000 0.983 266 S CB -0.526 62.430 63.200 -0.406 0.000 0.803 266 S HN 0.624 nan 8.310 nan 0.000 0.480 267 S N 2.220 117.678 115.700 -0.404 0.000 2.399 267 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 267 S C 0.723 175.324 174.600 0.002 0.000 1.022 267 S CA 0.187 58.355 58.200 -0.053 0.000 0.983 267 S CB -1.016 62.282 63.200 0.162 0.000 0.803 267 S HN 0.540 nan 8.310 nan 0.000 0.480 268 L N 2.351 123.577 121.223 0.005 0.000 2.331 268 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 268 L C 1.268 178.124 176.870 -0.023 0.000 1.106 268 L CA -0.703 54.145 54.840 0.014 0.000 0.824 268 L CB 0.529 42.609 42.059 0.034 0.000 1.142 268 L HN 0.120 nan 8.230 nan 0.000 0.443 269 E N 2.685 122.877 120.200 -0.014 0.000 2.726 269 E HA 0.033 4.382 4.350 -0.000 0.000 0.329 269 E C 1.549 178.129 176.600 -0.033 0.000 0.595 269 E CA 0.860 57.245 56.400 -0.026 0.000 1.965 269 E CB -0.578 29.114 29.700 -0.014 0.000 1.717 269 E HN 0.761 nan 8.360 nan 0.000 0.531 270 G N 1.257 110.042 108.800 -0.024 0.000 2.496 270 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 270 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 270 G C 0.793 175.680 174.900 -0.021 0.000 1.234 270 G CA 0.255 45.339 45.100 -0.028 0.000 0.807 270 G HN 0.226 nan 8.290 nan 0.000 0.543 271 Q N 1.704 121.501 119.800 -0.005 0.000 2.431 271 Q HA -0.063 4.277 4.340 -0.000 0.000 0.349 271 Q C -1.028 174.976 176.000 0.007 0.000 1.119 271 Q CA 0.923 56.731 55.803 0.008 0.000 1.065 271 Q CB 0.213 28.962 28.738 0.019 0.000 1.149 271 Q HN 0.335 nan 8.270 nan 0.000 0.403 272 D N 3.223 123.631 120.400 0.014 0.000 2.467 272 D HA 0.460 5.100 4.640 -0.000 0.000 0.245 272 D C -0.168 176.145 176.300 0.021 0.000 1.038 272 D CA -0.661 53.350 54.000 0.018 0.000 1.038 272 D CB 0.887 41.700 40.800 0.020 0.000 1.278 272 D HN 0.559 nan 8.370 nan 0.000 0.564 273 I N 1.216 121.793 120.570 0.012 0.000 2.337 273 I HA 0.112 4.281 4.170 -0.000 0.000 0.291 273 I C -0.400 175.689 176.117 -0.047 0.000 1.046 273 I CA -0.340 60.959 61.300 -0.003 0.000 1.324 273 I CB 0.790 38.785 38.000 -0.007 0.000 1.409 273 I HN -0.123 nan 8.210 nan 0.000 0.494 274 V N 7.922 127.809 119.914 -0.044 0.000 2.409 274 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 274 V C -0.161 175.836 176.094 -0.161 0.000 1.020 274 V CA -0.586 61.626 62.300 -0.147 0.000 0.848 274 V CB 1.677 33.437 31.823 -0.105 0.000 0.990 274 V HN 0.497 nan 8.190 nan 0.000 0.430 275 L N 4.925 125.986 121.223 -0.271 0.000 2.365 275 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 275 L C -1.207 175.539 176.870 -0.206 0.000 1.000 275 L CA -0.527 54.234 54.840 -0.132 0.000 0.819 275 L CB 2.169 44.193 42.059 -0.058 0.000 1.284 275 L HN 0.551 nan 8.230 nan 0.000 0.418 276 Y N 1.184 121.563 120.300 0.132 0.000 2.487 276 Y HA 0.352 4.902 4.550 -0.000 0.000 0.337 276 Y C -0.469 175.596 175.900 0.275 0.000 1.076 276 Y CA -0.414 57.806 58.100 0.199 0.000 1.115 276 Y CB 2.027 40.568 38.460 0.136 0.000 1.235 276 Y HN 0.477 nan 8.280 nan 0.000 0.468 277 W N 2.430 123.921 121.300 0.318 0.000 2.478 277 W HA 0.492 5.152 4.660 -0.000 0.000 0.318 277 W C -0.921 175.703 176.519 0.175 0.000 1.062 277 W CA -0.573 56.911 57.345 0.232 0.000 1.210 277 W CB 0.755 30.345 29.460 0.218 0.000 1.325 277 W HN 0.805 nan 8.180 nan 0.000 0.496 278 H N 0.632 119.655 119.070 -0.078 0.000 2.489 278 H HA 0.572 5.128 4.556 -0.000 0.000 0.322 278 H C -0.135 174.949 175.328 -0.406 0.000 1.091 278 H CA 0.396 55.986 56.048 -0.764 0.000 1.291 278 H CB 0.574 29.915 29.762 -0.702 0.000 1.436 278 H HN 0.999 nan 8.280 nan 0.000 0.480 279 H N -0.769 118.017 119.070 -0.473 0.000 3.510 279 H HA 0.536 5.092 4.556 -0.000 0.000 0.209 279 H C 0.394 175.614 175.328 -0.181 0.000 1.326 279 H CA 0.811 56.736 56.048 -0.205 0.000 1.236 279 H CB -1.276 28.472 29.762 -0.023 0.000 2.594 279 H HN 1.499 nan 8.280 nan 0.000 0.527 280 H N 0.000 118.863 119.070 -0.345 0.000 2.539 280 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 280 H CA 0.000 55.955 56.048 -0.155 0.000 1.023 280 H CB 0.000 29.628 29.762 -0.224 0.000 1.292 280 H HN 0.000 nan 8.280 nan 0.000 0.496