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 1pum_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDVTCSASEP IVRIVGRNGM TVDVRDDDFQ DGNQIQLWPS KSNNDPNQLW DATA SEQUENCE TIKKDGTIRS NGScLTTYGY TAGVYVMIFD cNTAVREATI WQIWGNGTII DATA SEQUENCE NPRSNLVLAA SSGIKGTTLT VQTLDYTLGQ GWLAGNDTAP REVTIYGFRD DATA SEQUENCE LcMESAGGSV WVETcTAGQE NQRWALYGDG SIRPKQNQSQ cLTNGRDSVS DATA SEQUENCE TVINIVScSA GSSGQRWVFT NAGAILNLKN GLAMDVAQAN PALARIIIYP DATA SEQUENCE ATGNPNQMWL PVP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 D N 3.912 124.318 120.400 0.011 0.000 2.586 2 D HA 0.194 4.834 4.640 -0.000 0.000 0.254 2 D C -1.012 175.300 176.300 0.019 0.000 1.248 2 D CA -0.295 53.715 54.000 0.016 0.000 0.843 2 D CB 1.044 41.853 40.800 0.015 0.000 1.332 2 D HN 0.176 nan 8.370 nan 0.000 0.523 3 V N 2.631 122.557 119.914 0.019 0.000 2.529 3 V HA 0.402 4.522 4.120 -0.000 0.000 0.292 3 V C 0.919 177.028 176.094 0.024 0.000 1.028 3 V CA 0.438 62.750 62.300 0.020 0.000 1.074 3 V CB 0.662 32.496 31.823 0.019 0.000 0.958 3 V HN 0.680 nan 8.190 nan 0.000 0.481 4 T N 0.865 115.434 114.554 0.025 0.000 2.894 4 T HA 0.527 4.876 4.350 -0.000 0.000 0.309 4 T C -0.385 174.331 174.700 0.027 0.000 1.208 4 T CA -0.415 61.702 62.100 0.029 0.000 1.016 4 T CB 1.703 70.592 68.868 0.034 0.000 1.192 4 T HN 0.961 nan 8.240 nan 0.000 0.491 5 C N 0.178 119.495 119.300 0.028 0.000 3.202 5 C HA 0.706 5.166 4.460 -0.000 0.000 0.237 5 C C 0.455 175.462 174.990 0.028 0.000 2.183 5 C CA -0.760 58.274 59.018 0.026 0.000 1.352 5 C CB -1.542 26.212 27.740 0.023 0.000 2.502 5 C HN 1.009 nan 8.230 nan 0.000 0.524 6 S N 0.957 116.676 115.700 0.033 0.000 2.565 6 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 6 S C 0.734 175.354 174.600 0.034 0.000 1.309 6 S CA 0.663 58.884 58.200 0.035 0.000 1.043 6 S CB 1.204 64.430 63.200 0.042 0.000 0.939 6 S HN 1.569 nan 8.310 nan 0.000 0.504 7 A N 3.194 126.033 122.820 0.032 0.000 2.701 7 A HA 0.479 4.799 4.320 -0.000 0.000 0.241 7 A C 0.559 178.162 177.584 0.031 0.000 1.231 7 A CA -0.213 51.842 52.037 0.030 0.000 1.003 7 A CB -0.033 18.982 19.000 0.025 0.000 1.281 7 A HN 0.690 nan 8.150 nan 0.000 0.600 8 S N 0.004 115.725 115.700 0.034 0.000 2.747 8 S HA 0.578 5.048 4.470 -0.000 0.000 0.300 8 S C -0.797 173.828 174.600 0.041 0.000 1.121 8 S CA -0.377 57.843 58.200 0.034 0.000 0.995 8 S CB 1.019 64.237 63.200 0.031 0.000 1.113 8 S HN 0.338 nan 8.310 nan 0.000 0.547 9 E N 2.539 122.764 120.200 0.041 0.000 2.437 9 E HA 0.301 4.651 4.350 -0.000 0.000 0.238 9 E C -2.500 174.130 176.600 0.049 0.000 0.969 9 E CA -1.747 54.683 56.400 0.049 0.000 0.759 9 E CB 1.344 31.073 29.700 0.048 0.000 1.283 9 E HN 0.455 nan 8.360 nan 0.000 0.416 10 P HA 0.180 nan 4.420 nan 0.000 0.272 10 P C -0.508 176.832 177.300 0.066 0.000 1.223 10 P CA -0.319 62.814 63.100 0.055 0.000 0.784 10 P CB 1.084 32.819 31.700 0.058 0.000 0.923 11 I N 2.879 123.484 120.570 0.058 0.000 2.382 11 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 11 I C 0.403 176.565 176.117 0.075 0.000 1.007 11 I CA -0.505 60.833 61.300 0.064 0.000 1.142 11 I CB 1.508 39.524 38.000 0.028 0.000 1.289 11 I HN 0.222 nan 8.210 nan 0.000 0.453 12 V N 2.949 122.934 119.914 0.118 0.000 3.181 12 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 12 V C -0.178 176.034 176.094 0.197 0.000 1.214 12 V CA -1.262 61.114 62.300 0.125 0.000 1.053 12 V CB 1.933 33.821 31.823 0.108 0.000 1.069 12 V HN 0.562 nan 8.190 nan 0.000 0.441 13 R N 0.773 121.376 120.500 0.173 0.000 2.637 13 R HA 0.705 5.045 4.340 -0.000 0.000 0.269 13 R C -0.889 175.531 176.300 0.200 0.000 1.089 13 R CA -0.428 55.810 56.100 0.229 0.000 1.177 13 R CB 0.871 31.269 30.300 0.164 0.000 1.091 13 R HN 0.716 nan 8.270 nan 0.000 0.540 14 I N 1.371 122.057 120.570 0.194 0.000 2.439 14 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 14 I C -0.602 175.631 176.117 0.193 0.000 1.021 14 I CA -0.808 60.557 61.300 0.107 0.000 1.091 14 I CB 1.960 39.884 38.000 -0.126 0.000 1.242 14 I HN 0.230 nan 8.210 nan 0.000 0.439 15 V N 6.042 126.084 119.914 0.213 0.000 2.612 15 V HA 0.943 5.063 4.120 -0.000 0.000 0.301 15 V C 0.208 176.457 176.094 0.259 0.000 1.046 15 V CA 0.265 62.693 62.300 0.212 0.000 0.946 15 V CB 1.668 33.557 31.823 0.110 0.000 1.003 15 V HN 0.917 nan 8.190 nan 0.000 0.459 16 G N 4.451 113.340 108.800 0.148 0.000 3.003 16 G HA2 0.345 4.305 3.960 -0.000 0.000 0.243 16 G HA3 0.345 4.305 3.960 -0.000 0.000 0.243 16 G C -0.483 174.296 174.900 -0.201 0.000 1.176 16 G CA -1.052 43.910 45.100 -0.229 0.000 0.812 16 G HN 0.842 nan 8.290 nan 0.000 0.584 17 R N 0.686 120.948 120.500 -0.397 0.000 2.560 17 R HA -0.111 4.229 4.340 -0.000 0.000 0.296 17 R C 0.495 176.768 176.300 -0.045 0.000 0.873 17 R CA 1.590 57.567 56.100 -0.206 0.000 1.140 17 R CB -0.888 29.274 30.300 -0.230 0.000 0.875 17 R HN 0.701 nan 8.270 nan 0.000 0.419 18 N N 2.328 121.031 118.700 0.005 0.000 2.713 18 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 18 N C 0.527 176.183 175.510 0.244 0.000 1.117 18 N CA 0.442 53.530 53.050 0.063 0.000 0.770 18 N CB -0.783 37.700 38.487 -0.007 0.000 1.137 18 N HN 0.993 nan 8.380 nan 0.000 0.566 19 G N -0.920 108.043 108.800 0.272 0.000 2.143 19 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.248 19 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.248 19 G C 0.118 175.068 174.900 0.083 0.000 0.991 19 G CA 0.697 45.893 45.100 0.160 0.000 0.689 19 G HN 0.365 nan 8.290 nan 0.000 0.522 20 M N 0.736 120.387 119.600 0.085 0.000 2.368 20 M HA 0.549 5.029 4.480 -0.000 0.000 0.311 20 M C 1.081 177.483 176.300 0.169 0.000 1.168 20 M CA 0.086 55.442 55.300 0.094 0.000 1.044 20 M CB 1.376 34.018 32.600 0.069 0.000 1.506 20 M HN 0.398 nan 8.290 nan 0.000 0.475 21 T N -1.429 113.248 114.554 0.205 0.000 2.952 21 T HA 0.567 4.917 4.350 -0.000 0.000 0.286 21 T C -0.287 174.577 174.700 0.274 0.000 1.024 21 T CA -0.969 61.280 62.100 0.249 0.000 1.029 21 T CB 1.093 70.098 68.868 0.228 0.000 1.094 21 T HN 0.373 nan 8.240 nan 0.000 0.515 22 V N 2.855 122.892 119.914 0.204 0.000 2.479 22 V HA 0.321 4.441 4.120 -0.000 0.000 0.281 22 V C 0.230 176.532 176.094 0.347 0.000 1.031 22 V CA 0.045 62.391 62.300 0.076 0.000 1.038 22 V CB 0.451 32.023 31.823 -0.419 0.000 0.981 22 V HN 0.993 nan 8.190 nan 0.000 0.478 23 D N 4.169 124.737 120.400 0.280 0.000 2.896 23 D HA 0.280 4.920 4.640 -0.000 0.000 0.241 23 D C -0.883 175.483 176.300 0.110 0.000 1.188 23 D CA -0.429 53.711 54.000 0.233 0.000 0.879 23 D CB 2.561 43.482 40.800 0.202 0.000 1.553 23 D HN 0.250 nan 8.370 nan 0.000 0.515 24 V N 4.822 124.736 119.914 -0.001 0.000 2.405 24 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 24 V C 1.191 177.112 176.094 -0.289 0.000 1.048 24 V CA -0.421 61.761 62.300 -0.195 0.000 0.966 24 V CB 0.458 31.939 31.823 -0.571 0.000 1.015 24 V HN 0.468 nan 8.190 nan 0.000 0.477 25 R N 4.064 124.421 120.500 -0.238 0.000 2.494 25 R HA -0.082 4.258 4.340 -0.000 0.000 0.291 25 R C 0.881 176.995 176.300 -0.311 0.000 0.953 25 R CA 0.851 56.779 56.100 -0.286 0.000 1.098 25 R CB -0.232 29.936 30.300 -0.221 0.000 0.911 25 R HN 0.908 nan 8.270 nan 0.000 0.407 26 D N 2.872 123.061 120.400 -0.352 0.000 2.983 26 D HA -0.235 4.405 4.640 -0.000 0.000 0.225 26 D C -0.663 175.508 176.300 -0.216 0.000 1.174 26 D CA 1.858 55.693 54.000 -0.275 0.000 0.831 26 D CB -0.742 39.931 40.800 -0.212 0.000 1.104 26 D HN 0.911 nan 8.370 nan 0.000 0.421 27 D N -1.048 119.199 120.400 -0.255 0.000 3.012 27 D HA -0.229 4.411 4.640 -0.000 0.000 0.222 27 D C -0.377 175.812 176.300 -0.184 0.000 1.167 27 D CA 1.277 55.174 54.000 -0.172 0.000 0.854 27 D CB -0.999 39.788 40.800 -0.022 0.000 1.107 27 D HN 0.583 nan 8.370 nan 0.000 0.421 28 D N -0.389 119.818 120.400 -0.322 0.000 2.380 28 D HA 0.181 4.821 4.640 -0.000 0.000 0.230 28 D C 0.385 176.456 176.300 -0.381 0.000 1.154 28 D CA -0.433 53.433 54.000 -0.223 0.000 0.859 28 D CB -0.059 40.638 40.800 -0.171 0.000 1.045 28 D HN -0.023 nan 8.370 nan 0.000 0.495 29 F N 1.535 121.441 119.950 -0.074 0.000 2.660 29 F HA 0.103 4.630 4.527 -0.000 0.000 0.302 29 F C 1.252 177.002 175.800 -0.083 0.000 1.103 29 F CA -0.313 57.643 58.000 -0.074 0.000 1.340 29 F CB 0.171 39.120 39.000 -0.085 0.000 1.048 29 F HN 0.139 nan 8.300 nan 0.000 0.551 30 Q N 1.438 121.245 119.800 0.013 0.000 2.300 30 Q HA -0.020 4.319 4.340 -0.000 0.000 0.280 30 Q C -0.163 175.779 176.000 -0.096 0.000 1.033 30 Q CA 0.223 56.002 55.803 -0.040 0.000 0.903 30 Q CB 0.349 29.062 28.738 -0.043 0.000 1.195 30 Q HN 0.195 nan 8.270 nan 0.000 0.386 31 D N 1.013 121.275 120.400 -0.231 0.000 2.571 31 D HA 0.074 4.714 4.640 -0.000 0.000 0.231 31 D C 1.279 177.488 176.300 -0.153 0.000 1.133 31 D CA 1.615 55.318 54.000 -0.494 0.000 0.862 31 D CB 0.471 40.541 40.800 -1.215 0.000 1.179 31 D HN 0.812 nan 8.370 nan 0.000 0.474 32 G N 2.115 111.002 108.800 0.145 0.000 2.234 32 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 32 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 32 G C 0.606 175.637 174.900 0.219 0.000 0.997 32 G CA 0.163 45.468 45.100 0.342 0.000 0.623 32 G HN 0.645 nan 8.290 nan 0.000 0.514 33 N N 1.416 120.164 118.700 0.080 0.000 2.441 33 N HA 0.343 5.083 4.740 -0.000 0.000 0.251 33 N C 0.578 176.100 175.510 0.021 0.000 1.242 33 N CA 0.447 53.492 53.050 -0.009 0.000 0.898 33 N CB 0.240 38.674 38.487 -0.088 0.000 1.100 33 N HN 0.597 nan 8.380 nan 0.000 0.443 34 Q N 1.261 121.022 119.800 -0.065 0.000 2.354 34 Q HA 0.292 4.632 4.340 -0.000 0.000 0.244 34 Q C -0.240 175.749 176.000 -0.019 0.000 0.969 34 Q CA -0.310 55.467 55.803 -0.043 0.000 0.885 34 Q CB 1.074 29.703 28.738 -0.181 0.000 1.241 34 Q HN 0.502 nan 8.270 nan 0.000 0.461 35 I N 2.202 122.794 120.570 0.036 0.000 2.428 35 I HA 0.195 4.365 4.170 -0.000 0.000 0.296 35 I C 0.244 176.376 176.117 0.025 0.000 0.985 35 I CA -0.096 61.222 61.300 0.031 0.000 1.260 35 I CB 1.056 39.059 38.000 0.005 0.000 1.389 35 I HN 0.737 nan 8.210 nan 0.000 0.484 36 Q N 4.611 124.442 119.800 0.051 0.000 2.683 36 Q HA 0.638 4.978 4.340 -0.000 0.000 0.302 36 Q C -1.800 174.309 176.000 0.180 0.000 1.042 36 Q CA -0.975 54.890 55.803 0.103 0.000 0.773 36 Q CB 2.282 31.084 28.738 0.106 0.000 1.508 36 Q HN 0.337 nan 8.270 nan 0.000 0.459 37 L N 1.681 123.043 121.223 0.231 0.000 2.275 37 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 37 L C -1.479 175.608 176.870 0.362 0.000 1.046 37 L CA 0.136 55.134 54.840 0.264 0.000 0.805 37 L CB 1.003 43.181 42.059 0.198 0.000 1.193 37 L HN 0.692 nan 8.230 nan 0.000 0.426 38 W N 6.576 127.928 121.300 0.087 0.000 3.363 38 W HA 0.343 5.003 4.660 -0.000 0.000 0.306 38 W C -2.774 173.787 176.519 0.070 0.000 1.253 38 W CA -1.691 55.693 57.345 0.065 0.000 1.195 38 W CB 2.260 31.753 29.460 0.054 0.000 1.366 38 W HN 0.316 nan 8.180 nan 0.000 0.551 39 P HA -0.007 nan 4.420 nan 0.000 0.268 39 P C -0.196 177.160 177.300 0.093 0.000 1.205 39 P CA 0.538 63.556 63.100 -0.137 0.000 0.771 39 P CB 0.965 32.488 31.700 -0.295 0.000 0.858 40 S N 2.057 117.814 115.700 0.096 0.000 2.560 40 S HA 0.013 4.483 4.470 -0.000 0.000 0.284 40 S C 0.936 175.610 174.600 0.123 0.000 1.327 40 S CA 0.082 58.360 58.200 0.130 0.000 1.055 40 S CB -0.059 63.194 63.200 0.088 0.000 0.868 40 S HN 0.285 nan 8.310 nan 0.000 0.506 41 K N 2.109 122.594 120.400 0.142 0.000 2.367 41 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 41 K C 0.375 177.020 176.600 0.076 0.000 1.027 41 K CA 0.298 56.656 56.287 0.118 0.000 1.075 41 K CB 0.154 32.731 32.500 0.129 0.000 0.845 41 K HN 0.704 nan 8.250 nan 0.000 0.529 42 S N 2.112 117.854 115.700 0.070 0.000 3.559 42 S HA -0.185 4.285 4.470 -0.000 0.000 0.369 42 S C -0.285 174.340 174.600 0.041 0.000 0.987 42 S CA 1.201 59.430 58.200 0.049 0.000 1.187 42 S CB -1.662 61.560 63.200 0.037 0.000 0.914 42 S HN 0.694 nan 8.310 nan 0.000 0.480 43 N N -0.387 118.339 118.700 0.043 0.000 3.343 43 N HA 0.478 5.218 4.740 -0.000 0.000 0.330 43 N C -0.284 175.239 175.510 0.022 0.000 1.560 43 N CA -1.195 51.873 53.050 0.030 0.000 0.752 43 N CB -0.028 38.477 38.487 0.030 0.000 1.863 43 N HN -0.054 nan 8.380 nan 0.000 0.636 44 N N -1.021 117.685 118.700 0.010 0.000 2.268 44 N HA 0.164 4.904 4.740 -0.000 0.000 0.204 44 N C -1.235 174.267 175.510 -0.013 0.000 1.124 44 N CA -0.200 52.849 53.050 -0.003 0.000 0.838 44 N CB -0.117 38.364 38.487 -0.010 0.000 0.994 44 N HN 0.424 nan 8.380 nan 0.000 0.489 45 D N 1.043 121.443 120.400 0.000 0.000 2.487 45 D HA -0.033 4.606 4.640 -0.000 0.000 0.243 45 D C -1.133 175.157 176.300 -0.017 0.000 1.154 45 D CA -1.195 52.805 54.000 -0.000 0.000 0.876 45 D CB 0.928 41.739 40.800 0.017 0.000 1.161 45 D HN 0.200 nan 8.370 nan 0.000 0.478 46 P HA -0.160 nan 4.420 nan 0.000 0.222 46 P C 0.711 177.978 177.300 -0.056 0.000 1.147 46 P CA 0.862 63.909 63.100 -0.089 0.000 0.790 46 P CB 0.025 31.614 31.700 -0.184 0.000 0.780 47 N N -0.298 118.457 118.700 0.090 0.000 2.573 47 N HA -0.142 4.598 4.740 -0.000 0.000 0.187 47 N C 1.520 176.963 175.510 -0.112 0.000 1.107 47 N CA 0.422 53.475 53.050 0.005 0.000 0.918 47 N CB -0.403 38.036 38.487 -0.080 0.000 0.966 47 N HN 0.218 nan 8.380 nan 0.000 0.448 48 Q N -0.510 119.246 119.800 -0.072 0.000 2.171 48 Q HA 0.227 4.567 4.340 -0.000 0.000 0.218 48 Q C -0.955 175.052 176.000 0.012 0.000 0.822 48 Q CA -0.339 55.506 55.803 0.069 0.000 0.987 48 Q CB 0.879 29.695 28.738 0.130 0.000 1.144 48 Q HN 0.248 nan 8.270 nan 0.000 0.494 49 L N 0.444 121.509 121.223 -0.264 0.000 2.322 49 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 49 L C -1.332 175.235 176.870 -0.505 0.000 1.014 49 L CA -0.316 54.402 54.840 -0.203 0.000 0.815 49 L CB 0.791 42.776 42.059 -0.123 0.000 1.247 49 L HN 0.073 nan 8.230 nan 0.000 0.421 50 W N 2.297 123.606 121.300 0.015 0.000 2.683 50 W HA 0.523 5.183 4.660 -0.000 0.000 0.329 50 W C -0.079 176.443 176.519 0.005 0.000 1.037 50 W CA -0.592 56.754 57.345 0.001 0.000 1.232 50 W CB 1.762 31.200 29.460 -0.038 0.000 1.390 50 W HN 0.327 nan 8.180 nan 0.000 0.465 51 T N 4.486 119.158 114.554 0.197 0.000 2.729 51 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 51 T C -0.146 174.645 174.700 0.152 0.000 0.928 51 T CA -0.372 61.808 62.100 0.133 0.000 1.045 51 T CB 0.191 69.106 68.868 0.078 0.000 0.902 51 T HN 0.026 nan 8.240 nan 0.000 0.500 52 I N 5.088 125.732 120.570 0.125 0.000 2.311 52 I HA 0.148 4.318 4.170 -0.000 0.000 0.297 52 I C 0.953 177.129 176.117 0.098 0.000 1.131 52 I CA -0.179 61.187 61.300 0.110 0.000 1.289 52 I CB -0.255 37.800 38.000 0.092 0.000 1.446 52 I HN 0.340 nan 8.210 nan 0.000 0.524 53 K N 5.528 125.991 120.400 0.106 0.000 2.107 53 K HA 0.274 4.594 4.320 -0.000 0.000 0.251 53 K C 0.975 177.625 176.600 0.083 0.000 1.012 53 K CA -0.674 55.667 56.287 0.089 0.000 0.920 53 K CB 1.295 33.850 32.500 0.093 0.000 1.033 53 K HN 0.356 nan 8.250 nan 0.000 0.478 54 K N 0.978 121.419 120.400 0.068 0.000 2.155 54 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 54 K C 1.097 177.734 176.600 0.062 0.000 1.052 54 K CA 1.607 57.931 56.287 0.061 0.000 0.948 54 K CB -0.007 32.522 32.500 0.049 0.000 0.728 54 K HN 0.598 nan 8.250 nan 0.000 0.448 55 D N -0.559 119.879 120.400 0.063 0.000 2.363 55 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 55 D C 1.084 177.425 176.300 0.068 0.000 1.020 55 D CA 0.893 54.928 54.000 0.058 0.000 0.892 55 D CB 0.108 40.941 40.800 0.054 0.000 0.900 55 D HN 0.287 nan 8.370 nan 0.000 0.531 56 G N -0.216 108.638 108.800 0.089 0.000 2.176 56 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 56 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 56 G C 0.498 175.498 174.900 0.165 0.000 0.986 56 G CA 0.413 45.579 45.100 0.111 0.000 0.643 56 G HN 0.783 nan 8.290 nan 0.000 0.522 57 T N -0.863 113.788 114.554 0.163 0.000 2.849 57 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 57 T C 0.236 175.073 174.700 0.228 0.000 1.004 57 T CA -0.490 61.747 62.100 0.228 0.000 1.021 57 T CB 2.121 71.099 68.868 0.184 0.000 1.013 57 T HN 0.570 nan 8.240 nan 0.000 0.527 58 I N 1.695 122.418 120.570 0.255 0.000 2.439 58 I HA 0.382 4.552 4.170 -0.000 0.000 0.283 58 I C 0.118 176.462 176.117 0.379 0.000 1.023 58 I CA -0.854 60.570 61.300 0.207 0.000 1.100 58 I CB 1.445 39.413 38.000 -0.054 0.000 1.238 58 I HN 0.545 nan 8.210 nan 0.000 0.445 59 R N 3.623 124.341 120.500 0.363 0.000 2.589 59 R HA 0.633 4.973 4.340 -0.000 0.000 0.293 59 R C -0.627 175.723 176.300 0.083 0.000 0.963 59 R CA -0.744 55.528 56.100 0.287 0.000 0.905 59 R CB 2.468 32.857 30.300 0.147 0.000 1.144 59 R HN 0.471 nan 8.270 nan 0.000 0.459 60 S N 1.559 117.172 115.700 -0.145 0.000 2.605 60 S HA 0.171 4.641 4.470 -0.000 0.000 0.308 60 S C -0.085 174.383 174.600 -0.220 0.000 1.113 60 S CA -0.501 57.411 58.200 -0.480 0.000 1.049 60 S CB 0.566 63.074 63.200 -1.154 0.000 1.001 60 S HN 0.787 nan 8.310 nan 0.000 0.480 61 N N 3.084 121.569 118.700 -0.357 0.000 2.721 61 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 61 N C 0.857 176.167 175.510 -0.333 0.000 1.072 61 N CA 2.180 54.921 53.050 -0.515 0.000 0.710 61 N CB -1.218 36.509 38.487 -1.267 0.000 0.993 61 N HN 1.459 nan 8.380 nan 0.000 0.547 62 G N -3.395 105.306 108.800 -0.165 0.000 2.253 62 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 62 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 62 G C 0.297 175.196 174.900 -0.002 0.000 0.998 62 G CA 0.494 45.547 45.100 -0.078 0.000 0.621 62 G HN 0.636 nan 8.290 nan 0.000 0.524 63 S N -0.607 115.111 115.700 0.030 0.000 2.672 63 S HA 0.613 5.083 4.470 -0.000 0.000 0.276 63 S C 0.340 175.070 174.600 0.216 0.000 1.207 63 S CA -0.110 58.175 58.200 0.140 0.000 1.002 63 S CB 1.663 64.988 63.200 0.209 0.000 0.998 63 S HN 0.594 nan 8.310 nan 0.000 0.542 64 c N 2.286 121.047 118.600 0.269 0.000 2.350 64 c HA 0.467 5.037 4.570 -0.000 0.000 0.348 64 c C 0.254 174.574 174.090 0.383 0.000 1.260 64 c CA -0.745 55.776 56.329 0.321 0.000 1.966 64 c CB 0.043 42.719 42.510 0.277 0.000 2.380 64 c HN 0.768 nan 8.230 nan 0.000 0.535 65 L N 4.495 125.954 121.223 0.394 0.000 2.500 65 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 65 L C 0.168 177.279 176.870 0.401 0.000 1.149 65 L CA 1.543 56.517 54.840 0.224 0.000 0.897 65 L CB 0.147 42.031 42.059 -0.293 0.000 1.178 65 L HN 0.811 nan 8.230 nan 0.000 0.473 66 T N 3.146 117.908 114.554 0.348 0.000 2.881 66 T HA 0.258 4.608 4.350 -0.000 0.000 0.290 66 T C -0.261 174.590 174.700 0.251 0.000 1.000 66 T CA -0.504 61.790 62.100 0.323 0.000 0.978 66 T CB 1.430 70.424 68.868 0.209 0.000 0.997 66 T HN 0.659 nan 8.240 nan 0.000 0.443 67 T N 1.478 116.130 114.554 0.163 0.000 2.897 67 T HA 0.197 4.546 4.350 -0.000 0.000 0.294 67 T C 0.806 175.390 174.700 -0.193 0.000 1.004 67 T CA -0.285 61.822 62.100 0.011 0.000 1.106 67 T CB 0.207 68.990 68.868 -0.141 0.000 0.949 67 T HN 0.634 nan 8.240 nan 0.000 0.520 68 Y N 4.224 124.305 120.300 -0.366 0.000 2.373 68 Y HA 0.309 4.859 4.550 -0.000 0.000 0.293 68 Y C 1.070 176.656 175.900 -0.523 0.000 1.129 68 Y CA 1.484 59.278 58.100 -0.509 0.000 1.226 68 Y CB -0.122 37.784 38.460 -0.924 0.000 1.000 68 Y HN 0.827 nan 8.280 nan 0.000 0.549 69 G N -2.396 106.061 108.800 -0.570 0.000 2.664 69 G HA2 0.230 4.190 3.960 -0.000 0.000 0.303 69 G HA3 0.230 4.190 3.960 -0.000 0.000 0.303 69 G C -1.613 172.661 174.900 -1.043 0.000 1.243 69 G CA -0.559 44.042 45.100 -0.831 0.000 0.826 69 G HN 0.018 nan 8.290 nan 0.000 0.498 70 Y N 0.354 120.599 120.300 -0.092 0.000 2.698 70 Y HA 0.515 5.065 4.550 -0.000 0.000 0.261 70 Y C 0.543 176.415 175.900 -0.047 0.000 1.104 70 Y CA -0.573 57.479 58.100 -0.081 0.000 1.145 70 Y CB 1.020 39.422 38.460 -0.097 0.000 1.191 70 Y HN 0.279 nan 8.280 nan 0.000 0.564 71 T N 0.888 115.451 114.554 0.016 0.000 2.861 71 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 71 T C 0.086 174.793 174.700 0.011 0.000 1.003 71 T CA -0.832 61.284 62.100 0.028 0.000 0.977 71 T CB 1.621 70.509 68.868 0.033 0.000 0.996 71 T HN 0.293 nan 8.240 nan 0.000 0.448 72 A N 1.391 124.220 122.820 0.016 0.000 2.566 72 A HA 0.489 4.809 4.320 -0.000 0.000 0.245 72 A C 1.561 179.156 177.584 0.019 0.000 1.056 72 A CA 0.762 52.807 52.037 0.015 0.000 0.757 72 A CB -0.954 18.053 19.000 0.012 0.000 0.979 72 A HN 1.762 nan 8.150 nan 0.000 0.508 73 G N 0.710 109.525 108.800 0.024 0.000 2.213 73 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.226 73 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.226 73 G C 0.480 175.404 174.900 0.040 0.000 0.992 73 G CA 0.407 45.527 45.100 0.032 0.000 0.632 73 G HN 2.254 nan 8.290 nan 0.000 0.511 74 V N -0.094 119.833 119.914 0.021 0.000 2.834 74 V HA 0.748 4.868 4.120 -0.000 0.000 0.301 74 V C 0.724 176.825 176.094 0.011 0.000 1.066 74 V CA -0.973 61.321 62.300 -0.009 0.000 1.052 74 V CB 0.487 32.298 31.823 -0.020 0.000 1.021 74 V HN 1.079 nan 8.190 nan 0.000 0.480 75 Y N 2.024 122.307 120.300 -0.029 0.000 2.298 75 Y HA 0.746 5.296 4.550 -0.000 0.000 0.329 75 Y C -0.019 175.915 175.900 0.057 0.000 1.293 75 Y CA -1.285 56.809 58.100 -0.010 0.000 1.388 75 Y CB 0.435 38.856 38.460 -0.065 0.000 1.309 75 Y HN 0.477 nan 8.280 nan 0.000 0.544 76 V N 4.628 124.693 119.914 0.252 0.000 2.547 76 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 76 V C 0.236 176.493 176.094 0.272 0.000 1.040 76 V CA -0.787 61.622 62.300 0.181 0.000 0.913 76 V CB 1.127 32.979 31.823 0.049 0.000 0.992 76 V HN 0.967 nan 8.190 nan 0.000 0.449 77 M N 3.623 123.386 119.600 0.271 0.000 2.744 77 M HA 0.756 5.236 4.480 -0.000 0.000 0.283 77 M C -1.368 175.101 176.300 0.282 0.000 1.275 77 M CA -0.885 54.598 55.300 0.305 0.000 0.796 77 M CB 2.118 34.985 32.600 0.445 0.000 1.739 77 M HN 0.413 nan 8.290 nan 0.000 0.454 78 I N 0.940 121.665 120.570 0.259 0.000 2.428 78 I HA 0.725 4.895 4.170 -0.000 0.000 0.296 78 I C -1.869 174.450 176.117 0.336 0.000 0.985 78 I CA -0.420 61.040 61.300 0.268 0.000 1.260 78 I CB 1.206 39.284 38.000 0.130 0.000 1.389 78 I HN 0.661 nan 8.210 nan 0.000 0.484 79 F N 5.245 125.297 119.950 0.170 0.000 2.688 79 F HA 0.222 4.749 4.527 -0.000 0.000 0.308 79 F C -0.641 175.233 175.800 0.123 0.000 1.117 79 F CA -0.981 57.100 58.000 0.135 0.000 0.976 79 F CB 1.102 40.173 39.000 0.117 0.000 1.291 79 F HN 0.485 nan 8.300 nan 0.000 0.439 80 D N 3.048 123.539 120.400 0.151 0.000 2.502 80 D HA -0.055 4.585 4.640 -0.000 0.000 0.249 80 D C 1.022 177.506 176.300 0.307 0.000 1.188 80 D CA 0.416 54.522 54.000 0.177 0.000 0.890 80 D CB 1.004 41.853 40.800 0.081 0.000 1.140 80 D HN 0.655 nan 8.370 nan 0.000 0.505 81 c N 3.639 122.359 118.600 0.201 0.000 2.419 81 c HA -0.117 4.453 4.570 -0.000 0.000 0.281 81 c C 2.135 176.306 174.090 0.134 0.000 1.336 81 c CA 0.483 56.915 56.329 0.170 0.000 1.770 81 c CB -1.241 41.347 42.510 0.130 0.000 1.929 81 c HN 0.711 nan 8.230 nan 0.000 0.509 82 N N 0.144 118.916 118.700 0.121 0.000 2.416 82 N HA -0.075 4.664 4.740 -0.000 0.000 0.177 82 N C 1.601 177.172 175.510 0.102 0.000 1.036 82 N CA 1.545 54.649 53.050 0.091 0.000 0.901 82 N CB -0.007 38.520 38.487 0.067 0.000 0.976 82 N HN 0.705 nan 8.380 nan 0.000 0.444 83 T N -2.656 111.995 114.554 0.163 0.000 2.990 83 T HA 0.388 4.738 4.350 -0.000 0.000 0.249 83 T C 0.833 175.618 174.700 0.142 0.000 1.039 83 T CA -0.421 61.783 62.100 0.173 0.000 1.036 83 T CB 0.094 69.106 68.868 0.241 0.000 0.994 83 T HN 0.072 nan 8.240 nan 0.000 0.489 84 A N 1.756 124.664 122.820 0.147 0.000 2.448 84 A HA 0.545 4.865 4.320 -0.000 0.000 0.239 84 A C 0.436 177.959 177.584 -0.102 0.000 1.080 84 A CA -0.446 51.505 52.037 -0.142 0.000 0.779 84 A CB 0.012 18.948 19.000 -0.107 0.000 1.026 84 A HN 0.329 nan 8.150 nan 0.000 0.499 85 V N 2.932 122.746 119.914 -0.167 0.000 2.485 85 V HA -0.005 4.115 4.120 -0.000 0.000 0.287 85 V C 1.864 177.921 176.094 -0.062 0.000 1.022 85 V CA 0.548 62.794 62.300 -0.091 0.000 1.067 85 V CB 0.292 32.072 31.823 -0.071 0.000 0.967 85 V HN 1.063 nan 8.190 nan 0.000 0.479 86 R N 4.851 125.327 120.500 -0.039 0.000 2.115 86 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 86 R C 1.825 178.093 176.300 -0.053 0.000 1.133 86 R CA 2.333 58.416 56.100 -0.029 0.000 0.935 86 R CB -0.363 29.922 30.300 -0.025 0.000 0.853 86 R HN 0.779 nan 8.270 nan 0.000 0.433 87 E N -0.306 119.856 120.200 -0.063 0.000 2.171 87 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 87 E C 1.737 178.270 176.600 -0.112 0.000 0.997 87 E CA 1.606 57.954 56.400 -0.086 0.000 0.810 87 E CB -0.334 29.315 29.700 -0.086 0.000 0.738 87 E HN 0.531 nan 8.360 nan 0.000 0.467 88 A N 0.207 122.986 122.820 -0.068 0.000 2.168 88 A HA -0.083 4.236 4.320 -0.000 0.000 0.215 88 A C 2.078 179.544 177.584 -0.196 0.000 1.152 88 A CA 1.624 53.573 52.037 -0.147 0.000 0.716 88 A CB -0.539 18.367 19.000 -0.156 0.000 0.794 88 A HN 0.347 nan 8.150 nan 0.000 0.465 89 T N -3.261 111.215 114.554 -0.131 0.000 3.054 89 T HA 0.373 4.723 4.350 -0.000 0.000 0.255 89 T C 0.271 174.912 174.700 -0.099 0.000 1.035 89 T CA -0.339 61.766 62.100 0.009 0.000 0.941 89 T CB -0.201 68.727 68.868 0.100 0.000 1.026 89 T HN 0.047 nan 8.240 nan 0.000 0.533 90 I N 2.062 122.413 120.570 -0.365 0.000 2.365 90 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 90 I C -0.673 175.027 176.117 -0.694 0.000 1.004 90 I CA -1.801 59.309 61.300 -0.316 0.000 1.311 90 I CB 0.333 38.220 38.000 -0.188 0.000 1.401 90 I HN 0.346 nan 8.210 nan 0.000 0.491 91 W N 4.152 125.436 121.300 -0.027 0.000 2.962 91 W HA 0.582 5.242 4.660 0.000 0.000 0.341 91 W C -0.490 176.012 176.519 -0.028 0.000 1.155 91 W CA -0.546 56.762 57.345 -0.062 0.000 1.165 91 W CB 1.101 30.491 29.460 -0.116 0.000 1.435 91 W HN 0.287 nan 8.180 nan 0.000 0.546 92 Q N 1.787 121.704 119.800 0.195 0.000 2.309 92 Q HA 0.485 4.825 4.340 -0.000 0.000 0.270 92 Q C -1.003 175.052 176.000 0.092 0.000 1.023 92 Q CA -0.690 55.217 55.803 0.172 0.000 0.758 92 Q CB 2.127 31.008 28.738 0.239 0.000 1.247 92 Q HN 0.388 nan 8.270 nan 0.000 0.455 93 I N 2.904 123.570 120.570 0.160 0.000 2.304 93 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 93 I C -0.586 175.727 176.117 0.327 0.000 1.018 93 I CA -0.511 60.868 61.300 0.132 0.000 1.260 93 I CB 0.465 38.529 38.000 0.107 0.000 1.390 93 I HN 0.356 nan 8.210 nan 0.000 0.475 94 W N 4.200 125.566 121.300 0.110 0.000 2.375 94 W HA 0.362 5.022 4.660 -0.000 0.000 0.336 94 W C 1.430 178.011 176.519 0.104 0.000 1.160 94 W CA -1.283 56.123 57.345 0.103 0.000 1.266 94 W CB 0.552 30.077 29.460 0.108 0.000 1.195 94 W HN 0.610 nan 8.180 nan 0.000 0.599 95 G N 1.510 110.500 108.800 0.317 0.000 2.462 95 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 95 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 95 G C 0.860 175.894 174.900 0.224 0.000 1.121 95 G CA 1.031 46.260 45.100 0.215 0.000 0.758 95 G HN 0.544 nan 8.290 nan 0.000 0.559 96 N N -0.496 118.370 118.700 0.276 0.000 2.314 96 N HA 0.339 5.079 4.740 -0.000 0.000 0.200 96 N C 1.374 177.035 175.510 0.251 0.000 1.135 96 N CA 0.735 53.934 53.050 0.249 0.000 0.835 96 N CB 0.327 38.958 38.487 0.240 0.000 0.989 96 N HN 0.362 nan 8.380 nan 0.000 0.478 97 G N -0.797 108.160 108.800 0.261 0.000 2.254 97 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.225 97 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.225 97 G C 0.269 175.296 174.900 0.212 0.000 1.003 97 G CA 0.211 45.437 45.100 0.210 0.000 0.622 97 G HN 0.795 nan 8.290 nan 0.000 0.507 98 T N 0.035 114.697 114.554 0.180 0.000 2.910 98 T HA 0.673 5.023 4.350 -0.000 0.000 0.293 98 T C 0.167 174.750 174.700 -0.195 0.000 1.015 98 T CA -0.488 61.616 62.100 0.007 0.000 1.094 98 T CB 1.153 69.915 68.868 -0.177 0.000 0.968 98 T HN 0.576 nan 8.240 nan 0.000 0.521 99 I N 4.426 124.918 120.570 -0.130 0.000 2.382 99 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 99 I C -0.203 175.825 176.117 -0.149 0.000 1.002 99 I CA -0.944 60.239 61.300 -0.196 0.000 1.135 99 I CB 1.469 39.308 38.000 -0.268 0.000 1.288 99 I HN 0.669 nan 8.210 nan 0.000 0.448 100 I N 5.755 126.180 120.570 -0.242 0.000 2.562 100 I HA 0.370 4.540 4.170 -0.000 0.000 0.301 100 I C -0.453 175.657 176.117 -0.011 0.000 1.003 100 I CA -0.583 60.628 61.300 -0.148 0.000 1.127 100 I CB 1.924 39.690 38.000 -0.390 0.000 1.304 100 I HN 0.553 nan 8.210 nan 0.000 0.446 101 N N 7.499 126.108 118.700 -0.150 0.000 2.462 101 N HA 0.392 5.132 4.740 -0.000 0.000 0.242 101 N C -2.208 173.156 175.510 -0.245 0.000 1.010 101 N CA -1.875 50.872 53.050 -0.505 0.000 0.939 101 N CB 1.548 39.559 38.487 -0.794 0.000 1.127 101 N HN 0.255 nan 8.380 nan 0.000 0.509 102 P HA -0.213 nan 4.420 nan 0.000 0.215 102 P C 1.176 178.429 177.300 -0.079 0.000 1.163 102 P CA 1.141 64.193 63.100 -0.081 0.000 0.894 102 P CB 0.216 31.881 31.700 -0.058 0.000 0.791 103 R N 0.344 120.779 120.500 -0.108 0.000 2.083 103 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 103 R C 2.270 178.539 176.300 -0.052 0.000 1.137 103 R CA 2.579 58.620 56.100 -0.098 0.000 0.951 103 R CB -1.477 28.748 30.300 -0.125 0.000 0.851 103 R HN 0.274 nan 8.270 nan 0.000 0.434 104 S N -1.061 114.663 115.700 0.039 0.000 2.478 104 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 104 S C 0.690 175.302 174.600 0.019 0.000 1.008 104 S CA 0.539 58.800 58.200 0.101 0.000 0.928 104 S CB -0.137 63.151 63.200 0.146 0.000 0.781 104 S HN 0.533 nan 8.310 nan 0.000 0.518 105 N N 0.235 118.925 118.700 -0.016 0.000 2.747 105 N HA -0.114 4.625 4.740 -0.000 0.000 0.249 105 N C -0.846 174.657 175.510 -0.011 0.000 1.107 105 N CA 0.762 53.809 53.050 -0.006 0.000 0.707 105 N CB -1.957 36.538 38.487 0.013 0.000 1.054 105 N HN 0.648 nan 8.380 nan 0.000 0.555 106 L N -0.960 120.248 121.223 -0.025 0.000 2.313 106 L HA 0.792 5.132 4.340 -0.000 0.000 0.268 106 L C 0.570 177.434 176.870 -0.010 0.000 1.010 106 L CA -1.261 53.570 54.840 -0.016 0.000 0.814 106 L CB 1.725 43.784 42.059 -0.000 0.000 1.304 106 L HN -0.016 nan 8.230 nan 0.000 0.441 107 V N -0.457 119.460 119.914 0.005 0.000 2.864 107 V HA 0.513 4.633 4.120 -0.000 0.000 0.314 107 V C -0.461 175.700 176.094 0.111 0.000 1.073 107 V CA -1.108 61.212 62.300 0.032 0.000 0.956 107 V CB 1.918 33.691 31.823 -0.083 0.000 1.023 107 V HN 0.563 nan 8.190 nan 0.000 0.435 108 L N 3.363 124.654 121.223 0.112 0.000 2.499 108 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 108 L C 0.308 177.340 176.870 0.271 0.000 1.195 108 L CA 1.441 56.274 54.840 -0.010 0.000 0.882 108 L CB -0.024 41.714 42.059 -0.536 0.000 1.133 108 L HN 1.342 nan 8.230 nan 0.000 0.483 109 A N 4.251 127.227 122.820 0.260 0.000 2.606 109 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 109 A C -1.215 176.543 177.584 0.290 0.000 1.082 109 A CA -0.216 52.013 52.037 0.320 0.000 0.685 109 A CB 1.383 20.464 19.000 0.135 0.000 1.284 109 A HN 1.150 nan 8.150 nan 0.000 0.408 110 A N 1.020 123.962 122.820 0.204 0.000 2.399 110 A HA 0.556 4.876 4.320 -0.000 0.000 0.327 110 A C 1.017 178.627 177.584 0.045 0.000 1.367 110 A CA 0.256 52.373 52.037 0.132 0.000 0.842 110 A CB -0.220 18.834 19.000 0.090 0.000 1.142 110 A HN 1.901 nan 8.150 nan 0.000 0.495 111 S N 1.121 116.851 115.700 0.049 0.000 2.419 111 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 111 S C 0.905 175.510 174.600 0.008 0.000 1.019 111 S CA 1.414 59.628 58.200 0.023 0.000 0.982 111 S CB -0.134 63.083 63.200 0.028 0.000 0.789 111 S HN 0.537 nan 8.310 nan 0.000 0.490 112 S N -0.747 114.962 115.700 0.015 0.000 2.634 112 S HA 0.690 5.159 4.470 -0.000 0.000 0.296 112 S C 0.525 175.124 174.600 -0.001 0.000 1.104 112 S CA -0.445 57.757 58.200 0.004 0.000 0.920 112 S CB 1.853 65.059 63.200 0.011 0.000 1.111 112 S HN 0.396 nan 8.310 nan 0.000 0.493 113 G N 0.968 109.759 108.800 -0.015 0.000 3.502 113 G HA2 0.324 4.284 3.960 -0.000 0.000 0.267 113 G HA3 0.324 4.284 3.960 -0.000 0.000 0.267 113 G C 0.263 175.152 174.900 -0.018 0.000 1.090 113 G CA -0.291 44.795 45.100 -0.024 0.000 0.795 113 G HN 0.640 nan 8.290 nan 0.000 0.535 114 I N -1.910 118.656 120.570 -0.007 0.000 2.566 114 I HA 0.610 4.780 4.170 -0.000 0.000 0.303 114 I C 0.225 176.339 176.117 -0.005 0.000 0.983 114 I CA -1.406 59.883 61.300 -0.018 0.000 1.235 114 I CB 1.411 39.402 38.000 -0.015 0.000 1.386 114 I HN 0.000 nan 8.210 nan 0.000 0.494 115 K N 2.923 123.287 120.400 -0.061 0.000 2.414 115 K HA 0.459 4.779 4.320 -0.000 0.000 0.272 115 K C 0.754 177.419 176.600 0.108 0.000 0.993 115 K CA 0.224 56.471 56.287 -0.067 0.000 0.964 115 K CB 0.609 32.845 32.500 -0.440 0.000 0.925 115 K HN 1.128 nan 8.250 nan 0.000 0.487 116 G N 1.321 110.327 108.800 0.343 0.000 2.234 116 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.235 116 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.235 116 G C 0.097 175.106 174.900 0.182 0.000 0.997 116 G CA 0.148 45.464 45.100 0.361 0.000 0.623 116 G HN 0.744 nan 8.290 nan 0.000 0.514 117 T N 2.825 117.462 114.554 0.138 0.000 2.866 117 T HA 0.402 4.752 4.350 -0.000 0.000 0.293 117 T C 0.709 175.467 174.700 0.096 0.000 1.005 117 T CA 1.224 63.380 62.100 0.093 0.000 1.162 117 T CB 0.754 69.670 68.868 0.081 0.000 0.968 117 T HN 0.303 nan 8.240 nan 0.000 0.530 118 T N 5.459 120.049 114.554 0.060 0.000 2.832 118 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 118 T C 0.728 175.473 174.700 0.075 0.000 0.968 118 T CA -0.557 61.572 62.100 0.048 0.000 1.107 118 T CB 0.223 69.089 68.868 -0.003 0.000 0.916 118 T HN 0.318 nan 8.240 nan 0.000 0.517 119 L N 3.697 124.967 121.223 0.077 0.000 2.452 119 L HA 0.476 4.816 4.340 -0.000 0.000 0.267 119 L C 1.166 178.089 176.870 0.089 0.000 1.188 119 L CA -0.438 54.450 54.840 0.081 0.000 0.821 119 L CB 0.421 42.480 42.059 -0.000 0.000 1.102 119 L HN 0.785 nan 8.230 nan 0.000 0.470 120 T N -1.501 113.107 114.554 0.090 0.000 2.696 120 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 120 T C -0.534 174.216 174.700 0.084 0.000 1.095 120 T CA -0.818 61.337 62.100 0.093 0.000 1.026 120 T CB 1.663 70.583 68.868 0.086 0.000 1.390 120 T HN 0.377 nan 8.240 nan 0.000 0.513 121 V N -0.410 119.549 119.914 0.075 0.000 2.513 121 V HA 0.841 4.961 4.120 -0.000 0.000 0.299 121 V C -0.846 175.275 176.094 0.045 0.000 1.035 121 V CA -0.749 61.597 62.300 0.078 0.000 0.889 121 V CB 1.164 33.026 31.823 0.064 0.000 0.988 121 V HN 0.972 nan 8.190 nan 0.000 0.440 122 Q N 1.328 121.149 119.800 0.035 0.000 2.605 122 Q HA 0.493 4.833 4.340 -0.000 0.000 0.296 122 Q C -0.542 175.451 176.000 -0.012 0.000 1.056 122 Q CA -0.757 55.053 55.803 0.012 0.000 0.778 122 Q CB 2.049 30.794 28.738 0.012 0.000 1.497 122 Q HN 0.822 nan 8.270 nan 0.000 0.443 123 T N 1.623 116.164 114.554 -0.022 0.000 2.916 123 T HA 0.126 4.476 4.350 -0.000 0.000 0.303 123 T C 0.336 174.982 174.700 -0.090 0.000 1.025 123 T CA -0.334 61.742 62.100 -0.039 0.000 1.142 123 T CB -0.033 68.819 68.868 -0.026 0.000 0.947 123 T HN 0.329 nan 8.240 nan 0.000 0.544 124 L N 4.408 125.553 121.223 -0.129 0.000 2.628 124 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 124 L C 0.690 177.330 176.870 -0.383 0.000 1.209 124 L CA 0.637 55.312 54.840 -0.275 0.000 0.930 124 L CB 0.065 41.964 42.059 -0.266 0.000 1.183 124 L HN 0.786 nan 8.230 nan 0.000 0.492 125 D N 2.121 122.256 120.400 -0.441 0.000 2.530 125 D HA 0.011 4.651 4.640 -0.000 0.000 0.253 125 D C 0.174 176.376 176.300 -0.163 0.000 1.338 125 D CA -0.114 53.715 54.000 -0.285 0.000 0.806 125 D CB -0.572 40.169 40.800 -0.099 0.000 1.160 125 D HN 0.524 nan 8.370 nan 0.000 0.514 126 Y N 0.488 120.781 120.300 -0.012 0.000 4.079 126 Y HA -0.278 4.272 4.550 -0.000 0.000 0.223 126 Y C 0.704 176.555 175.900 -0.082 0.000 1.155 126 Y CA 0.764 58.842 58.100 -0.036 0.000 1.805 126 Y CB -2.921 35.512 38.460 -0.045 0.000 1.571 126 Y HN 0.293 nan 8.280 nan 0.000 0.654 127 T N -3.727 110.822 114.554 -0.009 0.000 2.847 127 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 127 T C 1.110 175.753 174.700 -0.096 0.000 0.984 127 T CA -0.726 61.344 62.100 -0.050 0.000 0.988 127 T CB 1.442 70.276 68.868 -0.057 0.000 1.040 127 T HN 0.016 nan 8.240 nan 0.000 0.528 128 L N 1.733 122.889 121.223 -0.111 0.000 2.079 128 L HA 0.109 4.449 4.340 -0.000 0.000 0.210 128 L C 2.788 179.513 176.870 -0.242 0.000 1.081 128 L CA 2.254 57.004 54.840 -0.150 0.000 0.752 128 L CB -1.372 40.613 42.059 -0.124 0.000 0.896 128 L HN 1.047 nan 8.230 nan 0.000 0.433 129 G N -1.928 106.753 108.800 -0.198 0.000 2.586 129 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 129 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 129 G C 1.303 176.027 174.900 -0.293 0.000 1.128 129 G CA 0.356 45.318 45.100 -0.230 0.000 0.774 129 G HN 0.518 nan 8.290 nan 0.000 0.543 130 Q N -0.408 119.231 119.800 -0.270 0.000 2.194 130 Q HA 0.219 4.559 4.340 -0.000 0.000 0.214 130 Q C 0.813 176.616 176.000 -0.328 0.000 0.838 130 Q CA -0.299 55.394 55.803 -0.184 0.000 0.972 130 Q CB 1.466 30.162 28.738 -0.071 0.000 1.131 130 Q HN 0.285 nan 8.270 nan 0.000 0.498 131 G N 0.442 108.914 108.800 -0.547 0.000 2.335 131 G HA2 0.436 4.396 3.960 -0.000 0.000 0.316 131 G HA3 0.436 4.396 3.960 -0.000 0.000 0.316 131 G C -1.485 173.006 174.900 -0.682 0.000 1.129 131 G CA -0.282 44.584 45.100 -0.390 0.000 0.899 131 G HN 0.065 nan 8.290 nan 0.000 0.448 132 W N 1.062 122.364 121.300 0.002 0.000 2.950 132 W HA 0.634 5.294 4.660 -0.000 0.000 0.340 132 W C -0.929 175.598 176.519 0.013 0.000 1.139 132 W CA -1.022 56.313 57.345 -0.016 0.000 1.188 132 W CB 2.447 31.857 29.460 -0.085 0.000 1.426 132 W HN 0.449 nan 8.180 nan 0.000 0.531 133 L N 2.524 123.899 121.223 0.253 0.000 2.439 133 L HA 0.840 5.180 4.340 -0.000 0.000 0.270 133 L C -0.678 176.277 176.870 0.142 0.000 0.972 133 L CA -0.810 54.129 54.840 0.166 0.000 0.836 133 L CB 1.217 43.349 42.059 0.121 0.000 1.255 133 L HN 0.536 nan 8.230 nan 0.000 0.404 134 A N 3.523 126.412 122.820 0.114 0.000 2.320 134 A HA 0.875 5.195 4.320 -0.000 0.000 0.287 134 A C 0.310 177.947 177.584 0.088 0.000 1.181 134 A CA 0.482 52.574 52.037 0.090 0.000 0.831 134 A CB -0.030 19.012 19.000 0.070 0.000 1.102 134 A HN 1.443 nan 8.150 nan 0.000 0.513 135 G N 1.533 110.388 108.800 0.091 0.000 2.376 135 G HA2 0.245 4.205 3.960 -0.000 0.000 0.302 135 G HA3 0.245 4.205 3.960 -0.000 0.000 0.302 135 G C -0.162 174.784 174.900 0.076 0.000 1.586 135 G CA -0.670 44.476 45.100 0.076 0.000 0.907 135 G HN 0.409 nan 8.290 nan 0.000 0.655 136 N N -0.083 118.655 118.700 0.064 0.000 2.396 136 N HA -0.025 4.715 4.740 -0.000 0.000 0.180 136 N C 0.485 176.023 175.510 0.045 0.000 1.028 136 N CA 0.654 53.739 53.050 0.059 0.000 0.893 136 N CB 0.241 38.758 38.487 0.048 0.000 0.967 136 N HN 0.582 nan 8.380 nan 0.000 0.440 137 D N 0.745 121.166 120.400 0.034 0.000 2.470 137 D HA 0.017 4.657 4.640 -0.000 0.000 0.226 137 D C 0.924 177.230 176.300 0.009 0.000 1.196 137 D CA 0.024 54.034 54.000 0.017 0.000 0.979 137 D CB 0.197 41.002 40.800 0.009 0.000 1.059 137 D HN 0.207 nan 8.370 nan 0.000 0.515 138 T N 0.238 114.798 114.554 0.011 0.000 3.118 138 T HA 0.217 4.566 4.350 -0.000 0.000 0.260 138 T C 0.939 175.605 174.700 -0.057 0.000 1.139 138 T CA -0.072 62.027 62.100 -0.001 0.000 1.085 138 T CB 0.094 68.978 68.868 0.027 0.000 0.934 138 T HN 0.295 nan 8.240 nan 0.000 0.518 139 A N 3.378 126.160 122.820 -0.063 0.000 2.407 139 A HA 0.565 4.885 4.320 -0.000 0.000 0.248 139 A C -1.959 175.526 177.584 -0.165 0.000 1.082 139 A CA -1.565 50.406 52.037 -0.109 0.000 0.785 139 A CB 0.023 18.981 19.000 -0.069 0.000 1.020 139 A HN 0.362 nan 8.150 nan 0.000 0.489 140 P HA 0.241 nan 4.420 nan 0.000 0.272 140 P C -0.748 176.470 177.300 -0.136 0.000 1.223 140 P CA -0.403 62.501 63.100 -0.325 0.000 0.784 140 P CB 0.485 31.781 31.700 -0.674 0.000 0.923 141 R N 1.583 122.037 120.500 -0.076 0.000 2.296 141 R HA 0.218 4.558 4.340 -0.000 0.000 0.323 141 R C 0.183 176.486 176.300 0.004 0.000 1.067 141 R CA -0.061 56.019 56.100 -0.034 0.000 0.946 141 R CB -0.836 29.440 30.300 -0.041 0.000 0.991 141 R HN 0.396 nan 8.270 nan 0.000 0.448 142 E N 2.305 122.508 120.200 0.005 0.000 2.194 142 E HA 0.307 4.657 4.350 -0.000 0.000 0.284 142 E C -0.600 176.026 176.600 0.044 0.000 1.035 142 E CA -0.272 56.146 56.400 0.030 0.000 0.836 142 E CB 0.688 30.393 29.700 0.008 0.000 1.070 142 E HN 0.378 nan 8.360 nan 0.000 0.401 143 V N 0.406 120.373 119.914 0.088 0.000 3.182 143 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 143 V C -0.364 175.818 176.094 0.147 0.000 1.240 143 V CA -0.875 61.481 62.300 0.093 0.000 1.063 143 V CB 2.289 34.149 31.823 0.062 0.000 1.076 143 V HN 0.471 nan 8.190 nan 0.000 0.446 144 T N 2.351 116.964 114.554 0.099 0.000 2.823 144 T HA 0.708 5.058 4.350 -0.000 0.000 0.279 144 T C -0.402 174.275 174.700 -0.038 0.000 0.998 144 T CA -0.126 61.989 62.100 0.026 0.000 0.994 144 T CB 1.029 69.819 68.868 -0.130 0.000 0.960 144 T HN 0.645 nan 8.240 nan 0.000 0.448 145 I N 3.791 124.339 120.570 -0.037 0.000 2.330 145 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 145 I C -0.704 175.404 176.117 -0.015 0.000 1.025 145 I CA -0.833 60.461 61.300 -0.010 0.000 1.197 145 I CB 0.603 38.531 38.000 -0.121 0.000 1.358 145 I HN 0.584 nan 8.210 nan 0.000 0.467 146 Y N 4.350 124.784 120.300 0.224 0.000 2.301 146 Y HA 0.624 5.174 4.550 -0.000 0.000 0.325 146 Y C 1.040 177.069 175.900 0.215 0.000 1.203 146 Y CA 0.085 58.297 58.100 0.187 0.000 1.255 146 Y CB 1.510 40.036 38.460 0.109 0.000 1.232 146 Y HN 0.624 nan 8.280 nan 0.000 0.501 147 G N 0.806 109.733 108.800 0.213 0.000 2.976 147 G HA2 0.276 4.236 3.960 -0.000 0.000 0.276 147 G HA3 0.276 4.236 3.960 -0.000 0.000 0.276 147 G C -1.532 173.282 174.900 -0.143 0.000 1.207 147 G CA -0.946 44.023 45.100 -0.219 0.000 0.803 147 G HN 0.394 nan 8.290 nan 0.000 0.572 148 F N 1.817 121.487 119.950 -0.468 0.000 2.604 148 F HA 0.127 4.654 4.527 -0.000 0.000 0.390 148 F C 1.806 177.533 175.800 -0.121 0.000 1.053 148 F CA 0.866 58.702 58.000 -0.273 0.000 1.256 148 F CB 0.172 39.012 39.000 -0.267 0.000 0.996 148 F HN 0.603 nan 8.300 nan 0.000 0.564 149 R N 3.109 123.264 120.500 -0.576 0.000 3.741 149 R HA -0.298 4.042 4.340 -0.000 0.000 0.292 149 R C 0.164 176.354 176.300 -0.183 0.000 1.176 149 R CA 0.964 56.773 56.100 -0.485 0.000 0.794 149 R CB -1.755 28.155 30.300 -0.650 0.000 1.213 149 R HN 0.883 nan 8.270 nan 0.000 0.494 150 D N -1.270 119.084 120.400 -0.077 0.000 3.041 150 D HA -0.196 4.444 4.640 -0.000 0.000 0.220 150 D C 0.145 176.535 176.300 0.150 0.000 1.157 150 D CA 1.579 55.611 54.000 0.054 0.000 0.876 150 D CB -0.679 40.123 40.800 0.002 0.000 1.107 150 D HN 0.384 nan 8.370 nan 0.000 0.422 151 L N -0.271 121.014 121.223 0.103 0.000 2.475 151 L HA 0.287 4.627 4.340 -0.000 0.000 0.253 151 L C 1.020 177.993 176.870 0.172 0.000 1.198 151 L CA -0.207 54.715 54.840 0.136 0.000 0.814 151 L CB 0.898 43.036 42.059 0.132 0.000 1.134 151 L HN 0.048 nan 8.230 nan 0.000 0.478 152 c N 1.450 120.130 118.600 0.133 0.000 2.456 152 c HA 0.406 4.976 4.570 -0.000 0.000 0.325 152 c C 0.458 174.642 174.090 0.155 0.000 1.217 152 c CA -0.855 55.513 56.329 0.065 0.000 1.687 152 c CB 1.399 43.889 42.510 -0.032 0.000 2.270 152 c HN 0.731 nan 8.230 nan 0.000 0.499 153 M N 3.386 123.096 119.600 0.183 0.000 2.246 153 M HA 0.170 4.650 4.480 -0.000 0.000 0.350 153 M C 0.006 176.522 176.300 0.360 0.000 1.406 153 M CA 0.977 56.388 55.300 0.185 0.000 1.089 153 M CB 0.151 32.656 32.600 -0.159 0.000 1.782 153 M HN 0.832 nan 8.290 nan 0.000 0.457 154 E N 3.360 123.687 120.200 0.211 0.000 2.266 154 E HA 0.424 4.774 4.350 -0.000 0.000 0.268 154 E C -1.326 175.234 176.600 -0.067 0.000 0.879 154 E CA -0.777 55.661 56.400 0.064 0.000 0.762 154 E CB 1.621 31.227 29.700 -0.157 0.000 1.199 154 E HN 0.738 nan 8.360 nan 0.000 0.422 155 S N 2.045 117.648 115.700 -0.161 0.000 2.541 155 S HA 0.757 5.227 4.470 -0.000 0.000 0.283 155 S C -0.368 174.029 174.600 -0.339 0.000 1.196 155 S CA -0.542 57.529 58.200 -0.215 0.000 1.062 155 S CB 1.674 64.674 63.200 -0.334 0.000 1.009 155 S HN 0.578 nan 8.310 nan 0.000 0.502 156 A N 2.494 125.110 122.820 -0.341 0.000 2.815 156 A HA 0.753 5.073 4.320 -0.000 0.000 0.318 156 A C 0.962 178.471 177.584 -0.126 0.000 1.186 156 A CA -0.202 51.657 52.037 -0.298 0.000 0.754 156 A CB -0.329 18.343 19.000 -0.546 0.000 1.151 156 A HN 2.297 nan 8.150 nan 0.000 0.452 157 G N 1.806 110.550 108.800 -0.092 0.000 2.596 157 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.304 157 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.304 157 G C 1.241 176.129 174.900 -0.020 0.000 1.189 157 G CA 0.572 45.648 45.100 -0.040 0.000 0.986 157 G HN 1.897 nan 8.290 nan 0.000 0.548 158 G N 0.111 108.921 108.800 0.017 0.000 3.141 158 G HA2 0.481 4.441 3.960 -0.000 0.000 0.218 158 G HA3 0.481 4.441 3.960 -0.000 0.000 0.218 158 G C 0.520 175.458 174.900 0.064 0.000 1.170 158 G CA 1.542 46.663 45.100 0.035 0.000 0.769 158 G HN 0.976 nan 8.290 nan 0.000 0.546 159 S N -1.391 114.350 115.700 0.068 0.000 2.648 159 S HA 0.708 5.178 4.470 -0.000 0.000 0.305 159 S C -1.136 173.485 174.600 0.034 0.000 1.094 159 S CA -0.569 57.711 58.200 0.134 0.000 0.983 159 S CB 2.637 66.032 63.200 0.325 0.000 1.101 159 S HN 0.147 nan 8.310 nan 0.000 0.514 160 V N 2.704 122.696 119.914 0.129 0.000 2.971 160 V HA 0.967 5.087 4.120 -0.000 0.000 0.309 160 V C -2.257 173.986 176.094 0.248 0.000 1.130 160 V CA -0.434 61.890 62.300 0.041 0.000 0.964 160 V CB 1.686 33.550 31.823 0.069 0.000 1.029 160 V HN 1.080 nan 8.190 nan 0.000 0.427 161 W N 4.342 125.705 121.300 0.105 0.000 2.926 161 W HA 0.688 5.348 4.660 0.000 0.000 0.361 161 W C -1.547 175.056 176.519 0.140 0.000 1.195 161 W CA -0.667 56.739 57.345 0.101 0.000 1.177 161 W CB 0.455 29.964 29.460 0.081 0.000 1.453 161 W HN 0.844 nan 8.180 nan 0.000 0.571 162 V N -0.180 120.041 119.914 0.513 0.000 2.465 162 V HA 0.764 4.884 4.120 -0.000 0.000 0.279 162 V C -0.275 176.073 176.094 0.424 0.000 1.045 162 V CA -0.330 62.199 62.300 0.382 0.000 0.938 162 V CB 1.033 33.051 31.823 0.326 0.000 0.986 162 V HN 0.714 nan 8.190 nan 0.000 0.467 163 E N 1.920 122.294 120.200 0.290 0.000 2.445 163 E HA 0.441 4.791 4.350 -0.000 0.000 0.273 163 E C -0.742 175.954 176.600 0.159 0.000 0.961 163 E CA -1.114 55.439 56.400 0.255 0.000 0.807 163 E CB 1.865 31.715 29.700 0.250 0.000 1.362 163 E HN 0.723 nan 8.360 nan 0.000 0.453 164 T N 1.241 115.873 114.554 0.129 0.000 2.871 164 T HA 0.013 4.363 4.350 -0.000 0.000 0.296 164 T C 0.040 174.793 174.700 0.088 0.000 0.998 164 T CA -0.058 62.100 62.100 0.095 0.000 1.162 164 T CB -0.345 68.569 68.868 0.076 0.000 0.947 164 T HN 0.368 nan 8.240 nan 0.000 0.536 165 c N 3.667 122.325 118.600 0.097 0.000 2.662 165 c HA 0.491 5.061 4.570 -0.000 0.000 0.420 165 c C 1.284 175.417 174.090 0.072 0.000 1.314 165 c CA -0.561 55.822 56.329 0.089 0.000 1.963 165 c CB -0.402 42.202 42.510 0.156 0.000 2.686 165 c HN 0.944 nan 8.230 nan 0.000 0.609 166 T N 1.635 116.219 114.554 0.049 0.000 3.050 166 T HA 0.574 4.924 4.350 -0.000 0.000 0.310 166 T C -0.214 174.503 174.700 0.029 0.000 0.978 166 T CA -0.217 61.906 62.100 0.038 0.000 1.013 166 T CB 0.662 69.546 68.868 0.026 0.000 1.000 166 T HN 1.113 nan 8.240 nan 0.000 0.447 167 A N 2.716 125.560 122.820 0.040 0.000 2.587 167 A HA 0.495 4.815 4.320 -0.000 0.000 0.233 167 A C 1.775 179.367 177.584 0.014 0.000 1.049 167 A CA 0.817 52.876 52.037 0.036 0.000 0.754 167 A CB -1.015 18.010 19.000 0.041 0.000 0.977 167 A HN 2.445 nan 8.150 nan 0.000 0.509 168 G N 0.306 109.110 108.800 0.008 0.000 2.196 168 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.268 168 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.268 168 G C 0.446 175.330 174.900 -0.026 0.000 0.975 168 G CA 0.939 46.035 45.100 -0.008 0.000 0.648 168 G HN 1.227 nan 8.290 nan 0.000 0.538 169 Q N 0.489 120.271 119.800 -0.030 0.000 2.307 169 Q HA 0.338 4.678 4.340 -0.000 0.000 0.261 169 Q C 1.525 177.471 176.000 -0.090 0.000 1.051 169 Q CA -0.276 55.497 55.803 -0.051 0.000 0.911 169 Q CB 0.434 29.147 28.738 -0.041 0.000 1.227 169 Q HN 0.343 nan 8.270 nan 0.000 0.418 170 E N 2.748 122.885 120.200 -0.104 0.000 2.160 170 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 170 E C 0.917 177.371 176.600 -0.243 0.000 0.991 170 E CA 1.660 57.970 56.400 -0.151 0.000 0.810 170 E CB -0.247 29.376 29.700 -0.128 0.000 0.742 170 E HN 0.843 nan 8.360 nan 0.000 0.466 171 N N 0.191 118.751 118.700 -0.233 0.000 2.575 171 N HA -0.105 4.635 4.740 -0.000 0.000 0.192 171 N C 1.059 176.347 175.510 -0.369 0.000 1.200 171 N CA 0.143 52.997 53.050 -0.328 0.000 0.897 171 N CB 0.060 38.398 38.487 -0.249 0.000 0.990 171 N HN 0.139 nan 8.380 nan 0.000 0.449 172 Q N -0.212 119.423 119.800 -0.276 0.000 2.159 172 Q HA 0.233 4.572 4.340 -0.000 0.000 0.217 172 Q C -0.428 175.473 176.000 -0.164 0.000 0.818 172 Q CA -0.364 55.362 55.803 -0.128 0.000 1.008 172 Q CB 0.795 29.510 28.738 -0.039 0.000 1.148 172 Q HN 0.208 nan 8.270 nan 0.000 0.491 173 R N -0.126 120.126 120.500 -0.414 0.000 2.532 173 R HA 0.402 4.742 4.340 -0.000 0.000 0.295 173 R C -1.251 174.687 176.300 -0.603 0.000 0.968 173 R CA -0.104 55.823 56.100 -0.288 0.000 0.916 173 R CB 0.905 31.098 30.300 -0.178 0.000 1.124 173 R HN -0.000 nan 8.270 nan 0.000 0.463 174 W N 0.013 121.293 121.300 -0.033 0.000 2.936 174 W HA 0.610 5.271 4.660 0.000 0.000 0.338 174 W C -0.473 176.060 176.519 0.024 0.000 1.121 174 W CA -0.790 56.549 57.345 -0.010 0.000 1.209 174 W CB 1.697 31.146 29.460 -0.018 0.000 1.420 174 W HN 0.601 nan 8.180 nan 0.000 0.516 175 A N 3.520 126.518 122.820 0.296 0.000 2.249 175 A HA 0.727 5.047 4.320 -0.000 0.000 0.314 175 A C -0.975 176.818 177.584 0.348 0.000 1.290 175 A CA -0.649 51.542 52.037 0.257 0.000 0.893 175 A CB 0.143 19.326 19.000 0.306 0.000 1.165 175 A HN 0.692 nan 8.150 nan 0.000 0.530 176 L N 3.469 124.824 121.223 0.220 0.000 2.261 176 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 176 L C -0.820 176.167 176.870 0.196 0.000 1.059 176 L CA -0.449 54.530 54.840 0.231 0.000 0.816 176 L CB 0.009 42.127 42.059 0.097 0.000 1.191 176 L HN 0.622 nan 8.230 nan 0.000 0.431 177 Y N 1.031 121.387 120.300 0.092 0.000 2.307 177 Y HA 0.221 4.771 4.550 -0.000 0.000 0.324 177 Y C 1.467 177.401 175.900 0.057 0.000 1.238 177 Y CA -0.070 58.066 58.100 0.060 0.000 1.280 177 Y CB 1.562 40.047 38.460 0.042 0.000 1.248 177 Y HN 0.628 nan 8.280 nan 0.000 0.508 178 G N 0.776 109.643 108.800 0.111 0.000 2.462 178 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 178 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 178 G C 0.935 175.880 174.900 0.075 0.000 1.121 178 G CA 1.028 46.182 45.100 0.091 0.000 0.758 178 G HN 0.779 nan 8.290 nan 0.000 0.559 179 D N -0.689 119.750 120.400 0.065 0.000 2.378 179 D HA 0.207 4.847 4.640 -0.000 0.000 0.227 179 D C 1.748 178.054 176.300 0.009 0.000 1.012 179 D CA 0.831 54.796 54.000 -0.057 0.000 0.905 179 D CB -0.537 40.196 40.800 -0.111 0.000 0.895 179 D HN 0.506 nan 8.370 nan 0.000 0.532 180 G N -0.300 108.569 108.800 0.115 0.000 2.176 180 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 180 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 180 G C 0.389 175.422 174.900 0.222 0.000 0.986 180 G CA 0.292 45.489 45.100 0.161 0.000 0.643 180 G HN 0.806 nan 8.290 nan 0.000 0.522 181 S N -0.300 115.519 115.700 0.198 0.000 2.632 181 S HA 0.774 5.244 4.470 -0.000 0.000 0.267 181 S C 0.039 174.795 174.600 0.261 0.000 1.276 181 S CA -0.582 57.749 58.200 0.219 0.000 0.998 181 S CB 1.986 65.218 63.200 0.053 0.000 0.953 181 S HN 0.622 nan 8.310 nan 0.000 0.547 182 I N 1.632 122.335 120.570 0.222 0.000 2.411 182 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 182 I C -0.061 176.180 176.117 0.207 0.000 1.012 182 I CA -0.557 60.849 61.300 0.176 0.000 1.119 182 I CB 1.399 39.352 38.000 -0.080 0.000 1.261 182 I HN 0.566 nan 8.210 nan 0.000 0.448 183 R N 6.129 126.800 120.500 0.286 0.000 2.637 183 R HA 0.513 4.853 4.340 -0.000 0.000 0.291 183 R C -2.770 173.685 176.300 0.258 0.000 0.963 183 R CA -2.087 54.146 56.100 0.221 0.000 0.901 183 R CB 1.530 31.834 30.300 0.006 0.000 1.160 183 R HN 0.183 nan 8.270 nan 0.000 0.457 184 P HA -0.036 nan 4.420 nan 0.000 0.267 184 P C 0.191 177.347 177.300 -0.240 0.000 1.209 184 P CA -0.013 62.849 63.100 -0.397 0.000 0.763 184 P CB 0.708 32.177 31.700 -0.384 0.000 0.816 185 K N 3.473 123.690 120.400 -0.304 0.000 2.113 185 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 185 K C 1.355 177.878 176.600 -0.128 0.000 1.047 185 K CA 1.794 57.990 56.287 -0.152 0.000 0.928 185 K CB -0.004 32.394 32.500 -0.171 0.000 0.716 185 K HN 0.463 nan 8.250 nan 0.000 0.446 186 Q N -0.479 119.210 119.800 -0.184 0.000 2.297 186 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 186 Q C 0.180 176.121 176.000 -0.099 0.000 0.962 186 Q CA 0.510 56.233 55.803 -0.134 0.000 0.879 186 Q CB 0.191 28.837 28.738 -0.154 0.000 0.947 186 Q HN 0.127 nan 8.270 nan 0.000 0.462 187 N N 0.165 118.803 118.700 -0.102 0.000 2.707 187 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 187 N C -0.794 174.682 175.510 -0.056 0.000 1.299 187 N CA 0.002 53.010 53.050 -0.070 0.000 0.769 187 N CB 0.850 39.293 38.487 -0.073 0.000 1.236 187 N HN 0.013 nan 8.380 nan 0.000 0.524 188 Q N -0.011 119.772 119.800 -0.028 0.000 2.491 188 Q HA 0.148 4.488 4.340 -0.000 0.000 0.214 188 Q C 0.540 176.480 176.000 -0.100 0.000 0.970 188 Q CA 0.417 56.205 55.803 -0.024 0.000 0.960 188 Q CB 0.284 29.088 28.738 0.110 0.000 0.996 188 Q HN 0.350 nan 8.270 nan 0.000 0.524 189 S N -0.248 115.407 115.700 -0.075 0.000 2.535 189 S HA 0.077 4.547 4.470 -0.000 0.000 0.214 189 S C 0.305 174.858 174.600 -0.078 0.000 0.980 189 S CA 0.078 58.229 58.200 -0.081 0.000 0.907 189 S CB 0.384 63.553 63.200 -0.053 0.000 0.790 189 S HN 0.279 nan 8.310 nan 0.000 0.510 190 Q N 0.021 119.781 119.800 -0.067 0.000 2.215 190 Q HA 0.492 4.832 4.340 -0.000 0.000 0.256 190 Q C -0.825 175.161 176.000 -0.023 0.000 0.972 190 Q CA -0.230 55.551 55.803 -0.037 0.000 0.889 190 Q CB 1.734 30.459 28.738 -0.021 0.000 1.281 190 Q HN 0.178 nan 8.270 nan 0.000 0.456 191 c N 1.129 119.738 118.600 0.015 0.000 2.797 191 c HA 0.402 4.972 4.570 -0.000 0.000 0.306 191 c C -0.516 173.639 174.090 0.108 0.000 1.207 191 c CA -0.752 55.610 56.329 0.055 0.000 1.507 191 c CB 1.497 44.026 42.510 0.032 0.000 2.028 191 c HN 0.678 nan 8.230 nan 0.000 0.475 192 L N 3.067 124.368 121.223 0.130 0.000 2.410 192 L HA 0.431 4.770 4.340 -0.000 0.000 0.273 192 L C 0.429 177.469 176.870 0.283 0.000 1.144 192 L CA 1.456 56.337 54.840 0.069 0.000 0.863 192 L CB 0.506 42.419 42.059 -0.244 0.000 1.140 192 L HN 0.825 nan 8.230 nan 0.000 0.463 193 T N 3.586 118.282 114.554 0.238 0.000 2.933 193 T HA 0.373 4.723 4.350 -0.000 0.000 0.305 193 T C -0.570 174.284 174.700 0.256 0.000 1.092 193 T CA -0.827 61.439 62.100 0.277 0.000 1.008 193 T CB 1.198 70.143 68.868 0.129 0.000 1.102 193 T HN 0.641 nan 8.240 nan 0.000 0.469 194 N N 0.739 119.582 118.700 0.238 0.000 2.546 194 N HA 0.408 5.148 4.740 -0.000 0.000 0.238 194 N C 1.309 176.849 175.510 0.049 0.000 0.984 194 N CA -1.073 52.069 53.050 0.152 0.000 0.935 194 N CB 1.398 39.982 38.487 0.162 0.000 1.122 194 N HN 0.707 nan 8.380 nan 0.000 0.510 195 G N 1.813 110.643 108.800 0.049 0.000 2.479 195 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 195 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 195 G C 0.620 175.523 174.900 0.006 0.000 1.115 195 G CA 0.516 45.630 45.100 0.023 0.000 0.757 195 G HN 0.514 nan 8.290 nan 0.000 0.560 196 R N -1.545 118.960 120.500 0.010 0.000 2.885 196 R HA 0.406 4.746 4.340 -0.000 0.000 0.260 196 R C -0.679 175.614 176.300 -0.011 0.000 1.107 196 R CA -0.830 55.269 56.100 -0.002 0.000 0.978 196 R CB 0.898 31.203 30.300 0.008 0.000 1.227 196 R HN -0.131 nan 8.270 nan 0.000 0.473 197 D N -0.087 120.300 120.400 -0.021 0.000 2.398 197 D HA 0.109 4.749 4.640 -0.000 0.000 0.210 197 D C -0.340 175.948 176.300 -0.021 0.000 1.094 197 D CA 0.365 54.345 54.000 -0.034 0.000 0.839 197 D CB 0.568 41.337 40.800 -0.052 0.000 0.963 197 D HN 0.228 nan 8.370 nan 0.000 0.506 198 S N 0.483 116.180 115.700 -0.005 0.000 2.562 198 S HA 0.027 4.497 4.470 -0.000 0.000 0.281 198 S C 2.055 176.662 174.600 0.012 0.000 1.333 198 S CA -0.419 57.780 58.200 -0.001 0.000 1.052 198 S CB 1.817 65.022 63.200 0.007 0.000 0.884 198 S HN 0.172 nan 8.310 nan 0.000 0.506 199 V N 0.923 120.834 119.914 -0.005 0.000 2.909 199 V HA -0.101 4.019 4.120 -0.000 0.000 0.265 199 V C 0.899 177.061 176.094 0.113 0.000 1.128 199 V CA 1.842 64.140 62.300 -0.003 0.000 1.149 199 V CB -0.710 31.055 31.823 -0.096 0.000 0.725 199 V HN 0.684 nan 8.190 nan 0.000 0.511 200 S N -0.725 115.042 115.700 0.111 0.000 2.902 200 S HA 0.267 4.737 4.470 -0.000 0.000 0.250 200 S C 0.415 175.072 174.600 0.095 0.000 1.046 200 S CA -0.204 58.085 58.200 0.149 0.000 1.069 200 S CB 0.344 63.629 63.200 0.142 0.000 0.967 200 S HN 0.679 nan 8.310 nan 0.000 0.530 201 T N 2.353 116.957 114.554 0.084 0.000 2.928 201 T HA 0.157 4.507 4.350 -0.000 0.000 0.305 201 T C 0.386 175.134 174.700 0.080 0.000 1.035 201 T CA 0.219 62.361 62.100 0.070 0.000 1.145 201 T CB 0.660 69.565 68.868 0.063 0.000 0.963 201 T HN 0.034 nan 8.240 nan 0.000 0.545 202 V N 5.419 125.374 119.914 0.069 0.000 2.488 202 V HA 0.218 4.338 4.120 -0.000 0.000 0.277 202 V C 0.731 176.873 176.094 0.079 0.000 1.046 202 V CA -0.534 61.808 62.300 0.071 0.000 0.986 202 V CB 0.411 32.272 31.823 0.064 0.000 0.989 202 V HN 0.727 nan 8.190 nan 0.000 0.475 203 I N 6.730 127.345 120.570 0.075 0.000 2.588 203 I HA 0.215 4.385 4.170 -0.000 0.000 0.283 203 I C 0.465 176.622 176.117 0.067 0.000 1.119 203 I CA 0.239 61.581 61.300 0.071 0.000 1.419 203 I CB 0.495 38.485 38.000 -0.018 0.000 1.394 203 I HN 0.875 nan 8.210 nan 0.000 0.562 204 N N 7.089 125.836 118.700 0.078 0.000 3.229 204 N HA 0.546 5.286 4.740 -0.000 0.000 0.315 204 N C -1.117 174.438 175.510 0.075 0.000 1.520 204 N CA -0.759 52.339 53.050 0.079 0.000 0.769 204 N CB 1.492 40.027 38.487 0.080 0.000 1.766 204 N HN 0.382 nan 8.380 nan 0.000 0.618 205 I N 0.872 121.485 120.570 0.071 0.000 2.410 205 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 205 I C -0.213 175.932 176.117 0.046 0.000 1.009 205 I CA -0.983 60.356 61.300 0.066 0.000 1.111 205 I CB 1.554 39.594 38.000 0.065 0.000 1.262 205 I HN 0.521 nan 8.210 nan 0.000 0.443 206 V N 1.963 121.902 119.914 0.041 0.000 3.167 206 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 206 V C 0.066 176.165 176.094 0.008 0.000 1.207 206 V CA -0.856 61.457 62.300 0.023 0.000 1.059 206 V CB 1.751 33.589 31.823 0.024 0.000 1.079 206 V HN 0.664 nan 8.190 nan 0.000 0.446 207 S N -0.244 115.453 115.700 -0.004 0.000 2.558 207 S HA 0.031 4.501 4.470 -0.000 0.000 0.288 207 S C 0.966 175.551 174.600 -0.026 0.000 1.318 207 S CA 0.237 58.425 58.200 -0.019 0.000 1.056 207 S CB 0.046 63.234 63.200 -0.020 0.000 0.853 207 S HN 0.964 nan 8.310 nan 0.000 0.505 208 c N 3.809 122.380 118.600 -0.048 0.000 2.562 208 c HA 0.062 4.632 4.570 -0.000 0.000 0.266 208 c C 2.758 176.811 174.090 -0.062 0.000 1.382 208 c CA 0.322 56.613 56.329 -0.063 0.000 1.742 208 c CB -2.136 40.305 42.510 -0.114 0.000 1.812 208 c HN 1.024 nan 8.230 nan 0.000 0.559 209 S N 2.546 118.216 115.700 -0.050 0.000 2.392 209 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 209 S C 1.917 176.492 174.600 -0.041 0.000 1.041 209 S CA 1.701 59.874 58.200 -0.045 0.000 1.026 209 S CB -0.513 62.667 63.200 -0.034 0.000 0.845 209 S HN 0.672 nan 8.310 nan 0.000 0.465 210 A N 1.327 124.125 122.820 -0.036 0.000 2.067 210 A HA 0.461 4.781 4.320 -0.000 0.000 0.217 210 A C 1.925 179.482 177.584 -0.044 0.000 1.156 210 A CA 0.824 52.840 52.037 -0.034 0.000 0.683 210 A CB -1.510 17.474 19.000 -0.026 0.000 0.808 210 A HN 1.663 nan 8.150 nan 0.000 0.455 211 G N 0.838 109.605 108.800 -0.054 0.000 2.356 211 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.296 211 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.296 211 G C 0.426 175.286 174.900 -0.067 0.000 1.022 211 G CA 0.712 45.770 45.100 -0.069 0.000 0.961 211 G HN 1.507 nan 8.290 nan 0.000 0.510 212 S N -0.962 114.703 115.700 -0.058 0.000 2.596 212 S HA 0.542 5.011 4.470 -0.000 0.000 0.260 212 S C 1.932 176.479 174.600 -0.088 0.000 1.336 212 S CA 0.646 58.810 58.200 -0.059 0.000 0.993 212 S CB 1.374 64.545 63.200 -0.049 0.000 0.923 212 S HN 1.608 nan 8.310 nan 0.000 0.567 213 S N 0.392 116.044 115.700 -0.080 0.000 2.419 213 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 213 S C 1.798 176.244 174.600 -0.257 0.000 1.016 213 S CA 0.687 58.819 58.200 -0.112 0.000 0.974 213 S CB -1.385 61.790 63.200 -0.041 0.000 0.786 213 S HN 1.114 nan 8.310 nan 0.000 0.492 214 G N 0.466 109.131 108.800 -0.224 0.000 2.776 214 G HA2 0.072 4.032 3.960 -0.000 0.000 0.209 214 G HA3 0.072 4.032 3.960 -0.000 0.000 0.209 214 G C 1.156 175.848 174.900 -0.347 0.000 1.145 214 G CA 0.003 44.919 45.100 -0.307 0.000 0.791 214 G HN 0.654 nan 8.290 nan 0.000 0.530 215 Q N -1.015 118.616 119.800 -0.281 0.000 2.217 215 Q HA 0.207 4.547 4.340 -0.000 0.000 0.217 215 Q C 0.664 176.525 176.000 -0.231 0.000 0.844 215 Q CA -0.324 55.412 55.803 -0.111 0.000 0.957 215 Q CB 1.027 29.755 28.738 -0.018 0.000 1.127 215 Q HN 0.247 nan 8.270 nan 0.000 0.503 216 R N 0.366 120.547 120.500 -0.532 0.000 2.343 216 R HA 0.362 4.702 4.340 -0.000 0.000 0.320 216 R C -1.756 174.171 176.300 -0.621 0.000 0.956 216 R CA -0.257 55.626 56.100 -0.362 0.000 0.836 216 R CB 0.747 30.934 30.300 -0.188 0.000 1.151 216 R HN -0.066 nan 8.270 nan 0.000 0.450 217 W N 3.200 124.466 121.300 -0.057 0.000 2.902 217 W HA 0.553 5.213 4.660 -0.000 0.000 0.346 217 W C -0.789 175.684 176.519 -0.076 0.000 1.139 217 W CA -0.897 56.375 57.345 -0.122 0.000 1.139 217 W CB 1.740 31.050 29.460 -0.250 0.000 1.439 217 W HN 0.235 nan 8.180 nan 0.000 0.558 218 V N 1.374 121.370 119.914 0.137 0.000 2.623 218 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 218 V C -1.582 174.527 176.094 0.025 0.000 1.054 218 V CA -1.145 61.228 62.300 0.123 0.000 0.882 218 V CB 0.786 32.680 31.823 0.118 0.000 1.002 218 V HN 0.420 nan 8.190 nan 0.000 0.424 219 F N 4.412 124.420 119.950 0.097 0.000 2.410 219 F HA 0.670 5.197 4.527 0.000 0.000 0.348 219 F C 1.203 177.053 175.800 0.083 0.000 1.106 219 F CA 0.315 58.362 58.000 0.077 0.000 1.163 219 F CB 1.915 40.953 39.000 0.064 0.000 1.129 219 F HN 0.788 nan 8.300 nan 0.000 0.516 220 T N -0.964 113.730 114.554 0.233 0.000 2.952 220 T HA 0.194 4.544 4.350 -0.000 0.000 0.286 220 T C 0.896 175.696 174.700 0.166 0.000 1.024 220 T CA -0.935 61.265 62.100 0.167 0.000 1.029 220 T CB 1.396 70.335 68.868 0.118 0.000 1.094 220 T HN 0.670 nan 8.240 nan 0.000 0.515 221 N N 0.310 119.084 118.700 0.122 0.000 2.453 221 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 221 N C 1.644 177.211 175.510 0.096 0.000 1.041 221 N CA 0.811 53.923 53.050 0.102 0.000 0.900 221 N CB -0.215 38.318 38.487 0.077 0.000 0.961 221 N HN 0.777 nan 8.380 nan 0.000 0.443 222 A N -0.259 122.619 122.820 0.097 0.000 2.251 222 A HA 0.344 4.664 4.320 -0.000 0.000 0.209 222 A C 1.400 179.047 177.584 0.106 0.000 1.187 222 A CA 0.792 52.880 52.037 0.086 0.000 0.823 222 A CB -0.153 18.889 19.000 0.070 0.000 0.846 222 A HN 0.406 nan 8.150 nan 0.000 0.486 223 G N -2.276 106.613 108.800 0.147 0.000 2.179 223 G HA2 0.146 4.106 3.960 -0.000 0.000 0.220 223 G HA3 0.146 4.106 3.960 -0.000 0.000 0.220 223 G C 0.378 175.428 174.900 0.249 0.000 0.990 223 G CA 0.166 45.380 45.100 0.190 0.000 0.646 223 G HN 1.485 nan 8.290 nan 0.000 0.517 224 A N -0.194 122.747 122.820 0.202 0.000 2.279 224 A HA 0.845 5.165 4.320 -0.000 0.000 0.303 224 A C 0.080 177.724 177.584 0.099 0.000 1.108 224 A CA -0.361 51.802 52.037 0.210 0.000 0.830 224 A CB 0.672 19.756 19.000 0.139 0.000 1.106 224 A HN 0.755 nan 8.150 nan 0.000 0.493 225 I N 1.945 122.501 120.570 -0.023 0.000 2.420 225 I HA 0.261 4.431 4.170 -0.000 0.000 0.282 225 I C -0.994 175.070 176.117 -0.088 0.000 1.019 225 I CA 0.028 61.128 61.300 -0.334 0.000 1.130 225 I CB 0.993 38.493 38.000 -0.833 0.000 1.262 225 I HN 0.451 nan 8.210 nan 0.000 0.454 226 L N 4.780 126.023 121.223 0.033 0.000 2.331 226 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 226 L C 0.098 177.088 176.870 0.200 0.000 1.022 226 L CA -0.804 54.113 54.840 0.128 0.000 0.812 226 L CB 1.541 43.630 42.059 0.049 0.000 1.257 226 L HN 0.490 nan 8.230 nan 0.000 0.435 227 N N 1.048 119.796 118.700 0.080 0.000 2.497 227 N HA 0.053 4.793 4.740 -0.000 0.000 0.268 227 N C 0.663 176.006 175.510 -0.280 0.000 1.171 227 N CA -0.361 52.445 53.050 -0.407 0.000 0.948 227 N CB 0.955 39.098 38.487 -0.572 0.000 1.069 227 N HN 0.596 nan 8.380 nan 0.000 0.460 228 L N 4.434 125.478 121.223 -0.299 0.000 2.013 228 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 228 L C 2.047 178.706 176.870 -0.351 0.000 1.073 228 L CA 1.906 56.629 54.840 -0.195 0.000 0.753 228 L CB -0.634 41.381 42.059 -0.075 0.000 0.890 228 L HN 0.758 nan 8.230 nan 0.000 0.432 229 K N -0.430 119.704 120.400 -0.444 0.000 2.021 229 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 229 K C 1.734 178.081 176.600 -0.421 0.000 1.047 229 K CA 1.389 57.286 56.287 -0.651 0.000 0.943 229 K CB -0.268 31.971 32.500 -0.435 0.000 0.725 229 K HN 0.705 nan 8.250 nan 0.000 0.439 230 N N -0.773 117.756 118.700 -0.285 0.000 2.467 230 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 230 N C 0.967 176.387 175.510 -0.150 0.000 1.106 230 N CA 0.766 53.702 53.050 -0.191 0.000 0.892 230 N CB 0.382 38.783 38.487 -0.143 0.000 0.969 230 N HN 0.367 nan 8.380 nan 0.000 0.454 231 G N 0.597 109.303 108.800 -0.158 0.000 2.175 231 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 231 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 231 G C -0.102 174.771 174.900 -0.044 0.000 0.979 231 G CA 0.245 45.287 45.100 -0.097 0.000 0.663 231 G HN 0.230 nan 8.290 nan 0.000 0.533 232 L N 0.781 121.986 121.223 -0.031 0.000 2.395 232 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 232 L C 0.961 177.889 176.870 0.096 0.000 1.133 232 L CA -0.080 54.773 54.840 0.022 0.000 0.812 232 L CB 1.019 43.092 42.059 0.023 0.000 1.125 232 L HN 0.480 nan 8.230 nan 0.000 0.452 233 A N 3.992 126.883 122.820 0.118 0.000 2.304 233 A HA 0.591 4.911 4.320 -0.000 0.000 0.301 233 A C 0.070 177.751 177.584 0.160 0.000 1.132 233 A CA -0.663 51.460 52.037 0.144 0.000 0.819 233 A CB 0.303 19.393 19.000 0.150 0.000 1.094 233 A HN 0.705 nan 8.150 nan 0.000 0.492 234 M N 2.116 121.764 119.600 0.080 0.000 2.239 234 M HA 0.120 4.600 4.480 -0.000 0.000 0.348 234 M C -0.503 175.979 176.300 0.304 0.000 1.239 234 M CA 0.688 55.984 55.300 -0.007 0.000 1.114 234 M CB 0.220 32.500 32.600 -0.533 0.000 1.641 234 M HN 0.754 nan 8.290 nan 0.000 0.453 235 D N 2.768 123.314 120.400 0.244 0.000 2.936 235 D HA 0.260 4.900 4.640 -0.000 0.000 0.238 235 D C -1.488 174.874 176.300 0.103 0.000 1.248 235 D CA -0.447 53.656 54.000 0.171 0.000 0.903 235 D CB 2.188 43.032 40.800 0.073 0.000 1.544 235 D HN 0.267 nan 8.370 nan 0.000 0.543 236 V N 3.165 123.079 119.914 -0.000 0.000 2.397 236 V HA 0.316 4.436 4.120 -0.000 0.000 0.262 236 V C 1.117 177.112 176.094 -0.165 0.000 1.047 236 V CA -0.526 61.745 62.300 -0.049 0.000 1.003 236 V CB 0.126 31.850 31.823 -0.165 0.000 1.037 236 V HN 0.711 nan 8.190 nan 0.000 0.480 237 A N 5.036 127.799 122.820 -0.095 0.000 2.600 237 A HA 0.027 4.347 4.320 -0.000 0.000 0.244 237 A C 1.127 178.609 177.584 -0.171 0.000 1.016 237 A CA 0.460 52.414 52.037 -0.138 0.000 0.778 237 A CB -0.474 18.482 19.000 -0.072 0.000 0.920 237 A HN 1.081 nan 8.150 nan 0.000 0.513 238 Q N 0.796 120.463 119.800 -0.222 0.000 2.436 238 Q HA -0.289 4.051 4.340 -0.000 0.000 0.264 238 Q C 0.771 176.658 176.000 -0.189 0.000 1.093 238 Q CA 1.087 56.777 55.803 -0.188 0.000 0.994 238 Q CB -2.450 26.219 28.738 -0.115 0.000 1.434 238 Q HN 2.399 nan 8.270 nan 0.000 0.520 239 A N 0.151 122.783 122.820 -0.313 0.000 2.748 239 A HA -0.292 4.028 4.320 -0.000 0.000 0.297 239 A C 0.039 177.568 177.584 -0.093 0.000 1.508 239 A CA 1.667 53.425 52.037 -0.465 0.000 0.799 239 A CB -1.790 16.985 19.000 -0.375 0.000 1.011 239 A HN 0.712 nan 8.150 nan 0.000 0.500 240 N N -0.461 118.206 118.700 -0.056 0.000 2.716 240 N HA 0.390 5.130 4.740 -0.000 0.000 0.253 240 N C -1.535 174.000 175.510 0.043 0.000 1.170 240 N CA -1.498 51.574 53.050 0.037 0.000 0.807 240 N CB 1.086 39.567 38.487 -0.009 0.000 1.183 240 N HN 0.079 nan 8.380 nan 0.000 0.524 241 P HA -0.160 nan 4.420 nan 0.000 0.224 241 P C 0.989 178.293 177.300 0.007 0.000 1.142 241 P CA 0.780 63.942 63.100 0.103 0.000 0.778 241 P CB 0.281 32.081 31.700 0.167 0.000 0.764 242 A N -0.234 122.579 122.820 -0.013 0.000 1.969 242 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 242 A C 2.017 179.526 177.584 -0.124 0.000 1.169 242 A CA 0.986 52.984 52.037 -0.066 0.000 0.635 242 A CB -1.282 17.693 19.000 -0.041 0.000 0.810 242 A HN 0.078 nan 8.150 nan 0.000 0.445 243 L N -1.149 120.017 121.223 -0.096 0.000 2.353 243 L HA 0.055 4.395 4.340 -0.000 0.000 0.220 243 L C 1.799 178.557 176.870 -0.187 0.000 1.133 243 L CA 0.979 55.752 54.840 -0.113 0.000 0.798 243 L CB -1.228 40.788 42.059 -0.072 0.000 0.922 243 L HN 0.720 nan 8.230 nan 0.000 0.445 244 A N 0.505 123.180 122.820 -0.242 0.000 2.745 244 A HA -0.243 4.077 4.320 -0.000 0.000 0.296 244 A C 0.653 178.145 177.584 -0.154 0.000 1.500 244 A CA 1.343 53.099 52.037 -0.468 0.000 0.766 244 A CB -2.006 16.351 19.000 -1.071 0.000 1.030 244 A HN 0.591 nan 8.150 nan 0.000 0.489 245 R N -1.234 119.277 120.500 0.018 0.000 2.604 245 R HA 0.819 5.159 4.340 -0.000 0.000 0.270 245 R C -0.946 175.421 176.300 0.111 0.000 1.052 245 R CA -1.042 55.116 56.100 0.097 0.000 0.902 245 R CB 1.321 31.644 30.300 0.039 0.000 1.233 245 R HN 0.355 nan 8.270 nan 0.000 0.455 246 I N 4.400 125.046 120.570 0.128 0.000 2.377 246 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 246 I C 0.303 176.457 176.117 0.061 0.000 0.987 246 I CA -1.097 60.263 61.300 0.101 0.000 1.185 246 I CB 1.684 39.719 38.000 0.058 0.000 1.341 246 I HN 0.632 nan 8.210 nan 0.000 0.455 247 I N 4.430 125.038 120.570 0.064 0.000 3.108 247 I HA 0.637 4.807 4.170 -0.000 0.000 0.312 247 I C -0.610 175.577 176.117 0.117 0.000 1.095 247 I CA -1.154 60.195 61.300 0.081 0.000 1.000 247 I CB 2.236 40.282 38.000 0.077 0.000 1.229 247 I HN 0.474 nan 8.210 nan 0.000 0.454 248 I N 0.755 121.417 120.570 0.152 0.000 2.428 248 I HA 0.644 4.814 4.170 -0.000 0.000 0.296 248 I C -1.387 174.873 176.117 0.238 0.000 0.985 248 I CA -0.578 60.832 61.300 0.182 0.000 1.260 248 I CB 1.537 39.641 38.000 0.173 0.000 1.389 248 I HN 0.754 nan 8.210 nan 0.000 0.484 249 Y N 4.753 125.080 120.300 0.045 0.000 2.604 249 Y HA 0.449 4.999 4.550 -0.000 0.000 0.331 249 Y C -2.870 173.042 175.900 0.021 0.000 1.158 249 Y CA -2.059 56.055 58.100 0.024 0.000 1.056 249 Y CB 2.400 40.870 38.460 0.016 0.000 1.330 249 Y HN 0.461 nan 8.280 nan 0.000 0.457 250 P HA 0.110 nan 4.420 nan 0.000 0.262 250 P C -1.126 176.180 177.300 0.011 0.000 1.182 250 P CA 0.567 63.552 63.100 -0.193 0.000 0.761 250 P CB 0.400 31.898 31.700 -0.337 0.000 0.795 251 A N 3.479 126.317 122.820 0.030 0.000 2.546 251 A HA 0.236 4.556 4.320 -0.000 0.000 0.243 251 A C 1.240 178.863 177.584 0.065 0.000 1.063 251 A CA 0.944 53.022 52.037 0.068 0.000 0.757 251 A CB -0.520 18.509 19.000 0.048 0.000 0.991 251 A HN 0.664 nan 8.150 nan 0.000 0.503 252 T N -1.040 113.565 114.554 0.086 0.000 2.986 252 T HA 0.440 4.790 4.350 -0.000 0.000 0.264 252 T C 1.353 176.080 174.700 0.046 0.000 0.964 252 T CA 0.954 63.095 62.100 0.069 0.000 0.895 252 T CB 0.087 69.012 68.868 0.094 0.000 1.163 252 T HN 2.370 nan 8.240 nan 0.000 0.517 253 G N 2.042 110.870 108.800 0.046 0.000 2.189 253 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.267 253 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.267 253 G C -0.052 174.860 174.900 0.020 0.000 0.975 253 G CA 0.166 45.287 45.100 0.035 0.000 0.644 253 G HN 0.695 nan 8.290 nan 0.000 0.537 254 N N 1.149 119.854 118.700 0.007 0.000 2.444 254 N HA 0.291 5.031 4.740 -0.000 0.000 0.255 254 N C -0.901 174.586 175.510 -0.039 0.000 1.255 254 N CA -1.019 52.022 53.050 -0.015 0.000 0.933 254 N CB 1.195 39.658 38.487 -0.041 0.000 1.143 254 N HN 0.043 nan 8.380 nan 0.000 0.453 255 P HA -0.180 nan 4.420 nan 0.000 0.220 255 P C 0.315 177.595 177.300 -0.033 0.000 1.144 255 P CA 1.380 64.508 63.100 0.046 0.000 0.800 255 P CB -0.000 31.809 31.700 0.182 0.000 0.772 256 N N -0.509 117.992 118.700 -0.331 0.000 2.370 256 N HA -0.054 4.686 4.740 -0.000 0.000 0.198 256 N C 1.046 176.303 175.510 -0.422 0.000 1.156 256 N CA 0.246 52.863 53.050 -0.722 0.000 0.839 256 N CB -0.252 37.553 38.487 -1.137 0.000 0.989 256 N HN 0.280 nan 8.380 nan 0.000 0.468 257 Q N -0.391 119.250 119.800 -0.264 0.000 2.112 257 Q HA 0.321 4.661 4.340 -0.000 0.000 0.222 257 Q C -0.465 175.461 176.000 -0.122 0.000 0.798 257 Q CA -0.215 55.543 55.803 -0.076 0.000 1.060 257 Q CB 0.753 29.514 28.738 0.040 0.000 1.184 257 Q HN 0.236 nan 8.270 nan 0.000 0.475 258 M N 0.429 119.802 119.600 -0.378 0.000 2.268 258 M HA 0.368 4.848 4.480 -0.000 0.000 0.344 258 M C -1.146 174.818 176.300 -0.560 0.000 1.106 258 M CA 0.103 55.251 55.300 -0.253 0.000 1.010 258 M CB 0.690 33.222 32.600 -0.113 0.000 1.649 258 M HN 0.040 nan 8.290 nan 0.000 0.443 259 W N 3.114 124.463 121.300 0.082 0.000 3.032 259 W HA 0.721 5.381 4.660 -0.000 0.000 0.341 259 W C -1.375 175.236 176.519 0.154 0.000 1.202 259 W CA -0.696 56.712 57.345 0.104 0.000 1.132 259 W CB 1.269 30.759 29.460 0.050 0.000 1.465 259 W HN 0.456 nan 8.180 nan 0.000 0.576 260 L N 3.857 125.351 121.223 0.452 0.000 2.676 260 L HA 0.484 4.824 4.340 -0.000 0.000 0.262 260 L C -2.797 174.272 176.870 0.332 0.000 0.965 260 L CA -1.779 53.264 54.840 0.339 0.000 0.920 260 L CB 1.742 43.952 42.059 0.251 0.000 1.260 260 L HN 0.038 nan 8.230 nan 0.000 0.422 261 P HA 0.353 nan 4.420 nan 0.000 0.287 261 P C -1.294 176.066 177.300 0.099 0.000 1.281 261 P CA -0.196 62.958 63.100 0.090 0.000 0.781 261 P CB 1.850 33.442 31.700 -0.181 0.000 0.903 262 V N 5.740 125.747 119.914 0.155 0.000 2.638 262 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 262 V C -1.896 174.265 176.094 0.112 0.000 1.052 262 V CA -2.107 60.286 62.300 0.155 0.000 0.885 262 V CB 2.144 34.134 31.823 0.278 0.000 0.999 262 V HN 0.530 nan 8.190 nan 0.000 0.424 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.130 63.100 0.049 0.000 0.800 263 P CB 0.000 31.716 31.700 0.027 0.000 0.726