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 1hxp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWEGAXXXXX XXVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPHGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRESGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.046 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.905 68.868 0.062 0.000 0.612 3 Q N 1.041 120.895 119.800 0.091 0.000 2.293 3 Q HA 0.672 5.012 4.340 -0.000 0.000 0.261 3 Q C -1.123 175.001 176.000 0.206 0.000 0.960 3 Q CA -0.965 54.911 55.803 0.121 0.000 0.882 3 Q CB 0.844 29.639 28.738 0.094 0.000 1.275 3 Q HN 0.561 nan 8.270 nan 0.000 0.445 4 F N 3.771 123.768 119.950 0.078 0.000 2.602 4 F HA 0.195 4.722 4.527 -0.000 0.000 0.385 4 F C -0.261 175.670 175.800 0.218 0.000 1.063 4 F CA 0.590 58.693 58.000 0.171 0.000 1.233 4 F CB 0.369 39.407 39.000 0.064 0.000 1.067 4 F HN 0.579 nan 8.300 nan 0.000 0.564 5 N N 7.816 126.194 118.700 -0.537 0.000 2.581 5 N HA 0.365 5.105 4.740 -0.000 0.000 0.279 5 N C -2.256 172.698 175.510 -0.926 0.000 1.124 5 N CA -2.043 50.644 53.050 -0.606 0.000 0.833 5 N CB 1.572 39.857 38.487 -0.337 0.000 1.338 5 N HN 0.171 nan 8.380 nan 0.000 0.533 6 P HA -0.126 nan 4.420 nan 0.000 0.227 6 P C 0.729 177.882 177.300 -0.245 0.000 1.145 6 P CA 0.705 63.399 63.100 -0.676 0.000 0.769 6 P CB 0.403 31.859 31.700 -0.406 0.000 0.769 7 V N -0.423 119.330 119.914 -0.267 0.000 3.235 7 V HA -0.002 4.118 4.120 -0.000 0.000 0.259 7 V C 1.697 177.682 176.094 -0.182 0.000 1.133 7 V CA 1.578 63.793 62.300 -0.143 0.000 1.128 7 V CB -0.459 31.291 31.823 -0.123 0.000 0.757 7 V HN 0.072 nan 8.190 nan 0.000 0.469 8 D N -2.116 118.069 120.400 -0.358 0.000 2.482 8 D HA 0.144 4.784 4.640 -0.000 0.000 0.251 8 D C 0.513 176.600 176.300 -0.356 0.000 1.073 8 D CA 0.216 53.972 54.000 -0.406 0.000 0.892 8 D CB 0.360 40.715 40.800 -0.740 0.000 1.202 8 D HN 0.485 nan 8.370 nan 0.000 0.496 9 H N 0.699 119.695 119.070 -0.123 0.000 2.473 9 H HA 0.352 4.908 4.556 -0.000 0.000 0.327 9 H C -2.228 173.243 175.328 0.240 0.000 1.105 9 H CA -1.879 54.177 56.048 0.013 0.000 1.280 9 H CB 1.406 31.145 29.762 -0.039 0.000 1.450 9 H HN -0.174 nan 8.280 nan 0.000 0.492 10 P HA 0.002 nan 4.420 nan 0.000 0.269 10 P C -0.636 176.934 177.300 0.451 0.000 1.209 10 P CA 0.513 63.782 63.100 0.280 0.000 0.776 10 P CB 0.613 32.395 31.700 0.136 0.000 0.876 11 H N 0.146 119.345 119.070 0.216 0.000 2.902 11 H HA 0.529 5.085 4.556 -0.000 0.000 0.297 11 H C -1.057 174.374 175.328 0.171 0.000 1.406 11 H CA -1.049 55.131 56.048 0.220 0.000 1.134 11 H CB 0.923 30.915 29.762 0.384 0.000 1.833 11 H HN 0.259 nan 8.280 nan 0.000 0.527 12 R N 0.619 121.245 120.500 0.210 0.000 2.637 12 R HA 0.603 4.943 4.340 -0.000 0.000 0.291 12 R C -0.296 176.339 176.300 0.559 0.000 0.963 12 R CA -0.857 55.391 56.100 0.248 0.000 0.901 12 R CB 2.468 32.853 30.300 0.141 0.000 1.160 12 R HN 0.489 nan 8.270 nan 0.000 0.457 13 R N 1.492 122.299 120.500 0.512 0.000 2.637 13 R HA 0.253 4.593 4.340 -0.000 0.000 0.291 13 R C -1.222 175.317 176.300 0.399 0.000 0.963 13 R CA -0.903 55.500 56.100 0.506 0.000 0.901 13 R CB 1.647 32.017 30.300 0.116 0.000 1.160 13 R HN 0.471 nan 8.270 nan 0.000 0.457 14 Y N 2.015 122.282 120.300 -0.056 0.000 2.304 14 Y HA 0.153 4.703 4.550 -0.000 0.000 0.328 14 Y C -0.187 175.522 175.900 -0.318 0.000 1.123 14 Y CA -0.594 57.095 58.100 -0.685 0.000 1.218 14 Y CB 0.894 38.745 38.460 -1.016 0.000 1.207 14 Y HN 0.450 nan 8.280 nan 0.000 0.495 15 N N 7.803 125.863 118.700 -1.067 0.000 2.485 15 N HA 0.264 5.004 4.740 -0.000 0.000 0.243 15 N C -2.277 172.330 175.510 -1.504 0.000 0.987 15 N CA -2.511 49.841 53.050 -1.163 0.000 0.940 15 N CB 1.472 39.505 38.487 -0.757 0.000 1.122 15 N HN 0.398 nan 8.380 nan 0.000 0.509 16 P HA -0.033 nan 4.420 nan 0.000 0.233 16 P C 1.195 178.086 177.300 -0.682 0.000 1.167 16 P CA 0.597 63.186 63.100 -0.853 0.000 0.770 16 P CB 0.688 32.047 31.700 -0.569 0.000 0.837 17 L N -0.258 120.490 121.223 -0.792 0.000 2.307 17 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 17 L C 2.323 178.985 176.870 -0.346 0.000 1.099 17 L CA 1.851 56.406 54.840 -0.475 0.000 0.816 17 L CB -0.620 41.230 42.059 -0.348 0.000 0.952 17 L HN 0.114 nan 8.230 nan 0.000 0.455 18 T N -5.445 108.854 114.554 -0.425 0.000 2.975 18 T HA 0.231 4.581 4.350 -0.000 0.000 0.257 18 T C 1.401 175.914 174.700 -0.312 0.000 1.003 18 T CA 0.502 62.424 62.100 -0.298 0.000 0.932 18 T CB 0.910 69.632 68.868 -0.243 0.000 1.087 18 T HN 0.305 nan 8.240 nan 0.000 0.512 19 G N 1.411 109.916 108.800 -0.492 0.000 2.155 19 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 19 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 19 G C -0.188 174.528 174.900 -0.307 0.000 0.983 19 G CA 0.375 45.256 45.100 -0.365 0.000 0.676 19 G HN 0.713 nan 8.290 nan 0.000 0.528 20 Q N -1.636 117.903 119.800 -0.435 0.000 2.297 20 Q HA 0.645 4.985 4.340 -0.000 0.000 0.269 20 Q C -0.472 175.347 176.000 -0.301 0.000 1.051 20 Q CA -0.879 54.803 55.803 -0.202 0.000 0.869 20 Q CB 1.327 29.996 28.738 -0.116 0.000 1.346 20 Q HN 0.317 nan 8.270 nan 0.000 0.457 21 W N 0.578 121.888 121.300 0.016 0.000 2.578 21 W HA 0.548 5.208 4.660 -0.000 0.000 0.353 21 W C -0.684 175.850 176.519 0.026 0.000 1.088 21 W CA -0.377 57.012 57.345 0.073 0.000 1.235 21 W CB 0.748 30.281 29.460 0.123 0.000 1.362 21 W HN 0.343 nan 8.180 nan 0.000 0.592 22 I N 2.416 123.173 120.570 0.312 0.000 2.498 22 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 22 I C -0.890 175.307 176.117 0.134 0.000 1.032 22 I CA -0.961 60.431 61.300 0.152 0.000 1.073 22 I CB 1.444 39.496 38.000 0.087 0.000 1.251 22 I HN 0.103 nan 8.210 nan 0.000 0.426 23 L N 8.005 129.274 121.223 0.077 0.000 2.281 23 L HA 0.588 4.928 4.340 -0.000 0.000 0.285 23 L C -0.733 176.098 176.870 -0.065 0.000 1.074 23 L CA 0.012 54.866 54.840 0.022 0.000 0.817 23 L CB 0.814 42.911 42.059 0.063 0.000 1.168 23 L HN 0.366 nan 8.230 nan 0.000 0.434 24 V N 4.147 123.948 119.914 -0.189 0.000 2.459 24 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 24 V C 0.119 176.108 176.094 -0.175 0.000 1.029 24 V CA -0.481 61.675 62.300 -0.240 0.000 0.874 24 V CB 1.444 32.984 31.823 -0.471 0.000 0.985 24 V HN 0.814 nan 8.190 nan 0.000 0.438 25 S N 6.246 121.897 115.700 -0.082 0.000 2.399 25 S HA 0.415 4.885 4.470 -0.000 0.000 0.215 25 S C -1.171 173.425 174.600 -0.007 0.000 1.456 25 S CA -1.281 56.904 58.200 -0.025 0.000 1.199 25 S CB 1.228 64.409 63.200 -0.033 0.000 1.063 25 S HN 0.637 nan 8.310 nan 0.000 0.476 26 P HA -0.054 nan 4.420 nan 0.000 0.216 26 P C 0.699 178.001 177.300 0.002 0.000 1.150 26 P CA 1.548 64.658 63.100 0.017 0.000 0.837 26 P CB -0.249 31.479 31.700 0.047 0.000 0.786 27 H N -1.064 118.006 119.070 0.000 0.000 2.534 27 H HA 0.475 5.031 4.556 -0.000 0.000 0.250 27 H C 0.452 175.783 175.328 0.005 0.000 1.256 27 H CA -0.809 55.236 56.048 -0.005 0.000 1.000 27 H CB -0.799 28.947 29.762 -0.027 0.000 1.801 27 H HN 0.017 nan 8.280 nan 0.000 0.569 28 R N 0.954 121.458 120.500 0.007 0.000 2.698 28 R HA 0.373 4.713 4.340 -0.000 0.000 0.266 28 R C 0.656 176.963 176.300 0.012 0.000 1.026 28 R CA 0.489 56.593 56.100 0.007 0.000 1.102 28 R CB 0.410 30.712 30.300 0.003 0.000 0.978 28 R HN 0.723 nan 8.270 nan 0.000 0.436 29 A N 2.201 125.027 122.820 0.010 0.000 2.498 29 A HA 0.353 4.673 4.320 -0.000 0.000 0.239 29 A C 0.126 177.722 177.584 0.021 0.000 1.068 29 A CA 0.096 52.142 52.037 0.015 0.000 0.766 29 A CB 0.235 19.242 19.000 0.011 0.000 1.003 29 A HN 0.747 nan 8.150 nan 0.000 0.497 30 K N 2.697 123.114 120.400 0.030 0.000 2.138 30 K HA 0.547 4.867 4.320 -0.000 0.000 0.263 30 K C 0.152 176.780 176.600 0.048 0.000 0.965 30 K CA -0.609 55.703 56.287 0.043 0.000 0.868 30 K CB 0.623 33.156 32.500 0.056 0.000 1.083 30 K HN 0.892 nan 8.250 nan 0.000 0.443 31 R N 1.475 122.005 120.500 0.051 0.000 2.582 31 R HA 0.257 4.597 4.340 -0.000 0.000 0.271 31 R C -1.881 174.465 176.300 0.076 0.000 1.078 31 R CA -1.293 54.836 56.100 0.048 0.000 1.127 31 R CB 0.342 30.661 30.300 0.033 0.000 1.038 31 R HN 0.574 nan 8.270 nan 0.000 0.500 32 P HA -0.117 nan 4.420 nan 0.000 0.265 32 P C -1.126 176.266 177.300 0.152 0.000 1.193 32 P CA -0.058 63.109 63.100 0.111 0.000 0.765 32 P CB 0.329 32.077 31.700 0.079 0.000 0.823 33 W N 2.734 124.042 121.300 0.012 0.000 2.505 33 W HA 0.245 4.905 4.660 -0.000 0.000 0.332 33 W C 1.213 177.739 176.519 0.012 0.000 1.434 33 W CA 0.968 58.321 57.345 0.014 0.000 1.320 33 W CB -0.111 29.358 29.460 0.015 0.000 1.363 33 W HN 0.609 nan 8.180 nan 0.000 0.565 34 E N 4.090 124.071 120.200 -0.365 0.000 2.385 34 E HA 0.415 4.765 4.350 -0.000 0.000 0.194 34 E C 1.030 177.260 176.600 -0.617 0.000 1.013 34 E CA 0.837 57.025 56.400 -0.352 0.000 0.866 34 E CB -0.171 29.386 29.700 -0.238 0.000 0.832 34 E HN 1.009 nan 8.360 nan 0.000 0.500 35 G N -1.869 106.107 108.800 -1.373 0.000 2.346 35 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 35 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 35 G C 0.175 174.365 174.900 -1.184 0.000 1.294 35 G CA -0.158 44.052 45.100 -1.484 0.000 0.962 35 G HN 1.136 nan 8.290 nan 0.000 0.508 45 L N 3.799 125.060 121.223 0.063 0.000 2.322 45 L HA 0.917 5.257 4.340 -0.000 0.000 0.269 45 L C -2.001 174.917 176.870 0.079 0.000 1.012 45 L CA -1.888 53.004 54.840 0.086 0.000 0.815 45 L CB 1.499 43.622 42.059 0.107 0.000 1.295 45 L HN 0.808 nan 8.230 nan 0.000 0.438 46 P HA 0.286 nan 4.420 nan 0.000 0.276 46 P C -0.203 177.147 177.300 0.084 0.000 1.244 46 P CA -0.477 62.657 63.100 0.056 0.000 0.801 46 P CB 0.938 32.645 31.700 0.011 0.000 1.006 47 A N 0.386 123.249 122.820 0.072 0.000 2.169 47 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 47 A C 0.803 178.470 177.584 0.138 0.000 1.153 47 A CA 0.933 53.021 52.037 0.086 0.000 0.756 47 A CB -0.653 18.381 19.000 0.058 0.000 0.813 47 A HN 0.708 nan 8.150 nan 0.000 0.471 48 H N -0.217 118.847 119.070 -0.011 0.000 2.966 48 H HA 0.344 4.900 4.556 -0.000 0.000 0.347 48 H C -2.354 172.880 175.328 -0.157 0.000 1.048 48 H CA -0.534 55.482 56.048 -0.052 0.000 1.295 48 H CB 1.593 31.328 29.762 -0.046 0.000 1.744 48 H HN 0.191 nan 8.280 nan 0.000 0.513 49 D N 6.821 126.760 120.400 -0.768 0.000 2.425 49 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 49 D C -1.786 174.237 176.300 -0.461 0.000 1.080 49 D CA -2.299 51.359 54.000 -0.570 0.000 0.836 49 D CB 2.542 42.852 40.800 -0.817 0.000 1.125 49 D HN 0.260 nan 8.370 nan 0.000 0.525 50 P HA -0.109 nan 4.420 nan 0.000 0.218 50 P C 0.362 177.637 177.300 -0.042 0.000 1.146 50 P CA 1.075 64.159 63.100 -0.025 0.000 0.813 50 P CB 0.581 32.293 31.700 0.020 0.000 0.778 51 D N -1.612 118.748 120.400 -0.067 0.000 2.389 51 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 51 D C 0.443 176.748 176.300 0.008 0.000 1.055 51 D CA -0.005 53.989 54.000 -0.010 0.000 0.856 51 D CB -0.039 40.769 40.800 0.013 0.000 0.957 51 D HN 0.130 nan 8.370 nan 0.000 0.509 52 C N 2.573 121.828 119.300 -0.076 0.000 2.638 52 C HA -0.022 4.438 4.460 -0.000 0.000 0.410 52 C C 2.022 176.992 174.990 -0.034 0.000 1.404 52 C CA -0.560 58.433 59.018 -0.042 0.000 1.651 52 C CB -1.646 26.040 27.740 -0.090 0.000 2.495 52 C HN 0.331 nan 8.230 nan 0.000 0.606 53 F N 4.081 124.035 119.950 0.006 0.000 2.699 53 F HA 0.156 4.683 4.527 0.000 0.000 0.298 53 F C 1.183 176.957 175.800 -0.045 0.000 1.154 53 F CA 0.777 58.766 58.000 -0.018 0.000 1.457 53 F CB -0.496 38.508 39.000 0.007 0.000 1.106 53 F HN 0.498 nan 8.300 nan 0.000 0.585 54 L N -0.544 120.250 121.223 -0.714 0.000 2.590 54 L HA 0.184 4.524 4.340 -0.000 0.000 0.227 54 L C 0.847 177.452 176.870 -0.441 0.000 1.099 54 L CA -0.307 54.137 54.840 -0.660 0.000 0.872 54 L CB -0.176 41.256 42.059 -1.045 0.000 1.088 54 L HN 0.126 nan 8.230 nan 0.000 0.479 55 C N 1.490 120.630 119.300 -0.267 0.000 2.689 55 C HA 0.420 4.880 4.460 -0.000 0.000 0.409 55 C C 1.316 176.345 174.990 0.066 0.000 1.293 55 C CA -1.020 57.958 59.018 -0.067 0.000 2.136 55 C CB 0.559 28.157 27.740 -0.236 0.000 2.719 55 C HN 0.458 nan 8.230 nan 0.000 0.644 56 A N 2.392 125.213 122.820 0.002 0.000 2.498 56 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 56 A C 1.396 178.993 177.584 0.022 0.000 1.068 56 A CA 0.662 52.610 52.037 -0.148 0.000 0.766 56 A CB -0.509 18.165 19.000 -0.544 0.000 1.003 56 A HN 2.281 nan 8.150 nan 0.000 0.497 57 G N 1.670 110.457 108.800 -0.021 0.000 2.189 57 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 57 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 57 G C 0.241 175.156 174.900 0.025 0.000 0.975 57 G CA 0.608 45.701 45.100 -0.012 0.000 0.644 57 G HN 0.863 nan 8.290 nan 0.000 0.537 58 N N -0.722 118.006 118.700 0.048 0.000 2.476 58 N HA 0.607 5.347 4.740 -0.000 0.000 0.275 58 N C 0.068 175.586 175.510 0.014 0.000 1.190 58 N CA -0.413 52.661 53.050 0.040 0.000 0.977 58 N CB 1.583 40.090 38.487 0.033 0.000 1.200 58 N HN 0.080 nan 8.380 nan 0.000 0.515 59 V N 1.625 121.550 119.914 0.018 0.000 2.439 59 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 59 V C 0.713 176.823 176.094 0.025 0.000 1.039 59 V CA -0.625 61.678 62.300 0.005 0.000 0.913 59 V CB 0.939 32.764 31.823 0.003 0.000 0.983 59 V HN 0.468 nan 8.190 nan 0.000 0.460 60 R N 2.328 122.824 120.500 -0.007 0.000 2.577 60 R HA 0.246 4.586 4.340 -0.000 0.000 0.269 60 R C 1.195 177.489 176.300 -0.010 0.000 1.084 60 R CA -0.490 55.614 56.100 0.007 0.000 1.163 60 R CB 0.893 31.133 30.300 -0.099 0.000 1.100 60 R HN 0.524 nan 8.270 nan 0.000 0.547 61 V N 1.523 121.429 119.914 -0.014 0.000 2.636 61 V HA -0.252 3.868 4.120 -0.000 0.000 0.258 61 V C 2.050 178.141 176.094 -0.005 0.000 1.092 61 V CA 2.706 65.010 62.300 0.007 0.000 1.110 61 V CB -0.557 31.292 31.823 0.042 0.000 0.685 61 V HN 1.026 nan 8.190 nan 0.000 0.481 62 T N -3.858 110.659 114.554 -0.062 0.000 3.081 62 T HA 0.339 4.689 4.350 -0.000 0.000 0.255 62 T C 1.564 176.228 174.700 -0.059 0.000 1.113 62 T CA 1.039 63.089 62.100 -0.082 0.000 1.082 62 T CB 0.653 69.424 68.868 -0.161 0.000 0.939 62 T HN 1.124 nan 8.240 nan 0.000 0.506 63 G N 1.298 110.070 108.800 -0.048 0.000 2.259 63 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 63 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 63 G C -0.301 174.572 174.900 -0.046 0.000 1.001 63 G CA -0.138 44.941 45.100 -0.036 0.000 0.627 63 G HN 0.579 nan 8.290 nan 0.000 0.501 64 D N 1.410 121.769 120.400 -0.069 0.000 2.424 64 D HA 0.366 5.006 4.640 -0.000 0.000 0.244 64 D C 0.417 176.672 176.300 -0.074 0.000 1.134 64 D CA 0.434 54.390 54.000 -0.073 0.000 0.881 64 D CB 1.558 42.298 40.800 -0.100 0.000 1.191 64 D HN 0.476 nan 8.370 nan 0.000 0.445 65 K N 1.950 122.317 120.400 -0.056 0.000 2.130 65 K HA 0.153 4.473 4.320 -0.000 0.000 0.268 65 K C -0.289 176.270 176.600 -0.068 0.000 0.983 65 K CA -0.688 55.568 56.287 -0.052 0.000 0.893 65 K CB 0.811 33.288 32.500 -0.038 0.000 1.066 65 K HN 0.199 nan 8.250 nan 0.000 0.450 66 N N 4.136 122.792 118.700 -0.072 0.000 2.529 66 N HA 0.288 5.028 4.740 -0.000 0.000 0.278 66 N C -2.418 172.998 175.510 -0.157 0.000 1.146 66 N CA -1.532 51.440 53.050 -0.129 0.000 0.980 66 N CB 0.953 39.421 38.487 -0.031 0.000 1.124 66 N HN 0.467 nan 8.380 nan 0.000 0.458 67 P HA 0.117 nan 4.420 nan 0.000 0.277 67 P C -0.519 176.725 177.300 -0.094 0.000 1.276 67 P CA -0.181 62.816 63.100 -0.171 0.000 0.788 67 P CB 0.659 32.236 31.700 -0.204 0.000 1.114 68 D N -0.022 120.326 120.400 -0.085 0.000 2.994 68 D HA 0.067 4.707 4.640 -0.000 0.000 0.240 68 D C 0.231 176.463 176.300 -0.113 0.000 1.195 68 D CA 0.024 53.950 54.000 -0.124 0.000 0.957 68 D CB -1.084 39.658 40.800 -0.096 0.000 1.105 68 D HN 0.385 nan 8.370 nan 0.000 0.477 69 Y N -0.675 119.541 120.300 -0.141 0.000 2.578 69 Y HA 0.128 4.678 4.550 -0.000 0.000 0.339 69 Y C 1.425 177.316 175.900 -0.015 0.000 1.231 69 Y CA -0.312 57.736 58.100 -0.087 0.000 1.461 69 Y CB 0.476 38.861 38.460 -0.126 0.000 1.323 69 Y HN -0.098 nan 8.280 nan 0.000 0.590 70 T N -0.706 113.926 114.554 0.131 0.000 2.971 70 T HA 0.468 4.818 4.350 -0.000 0.000 0.252 70 T C 0.842 175.632 174.700 0.149 0.000 1.022 70 T CA 0.154 62.287 62.100 0.055 0.000 0.980 70 T CB 0.070 68.950 68.868 0.020 0.000 1.044 70 T HN 0.893 nan 8.240 nan 0.000 0.501 71 G N 1.974 110.927 108.800 0.255 0.000 3.267 71 G HA2 0.511 4.471 3.960 -0.000 0.000 0.200 71 G HA3 0.511 4.471 3.960 -0.000 0.000 0.200 71 G C 0.049 175.132 174.900 0.306 0.000 1.603 71 G CA 0.185 45.411 45.100 0.209 0.000 0.753 71 G HN 0.561 nan 8.290 nan 0.000 0.755 72 T N -2.481 112.181 114.554 0.181 0.000 2.847 72 T HA 0.569 4.918 4.350 -0.000 0.000 0.279 72 T C -1.107 173.622 174.700 0.049 0.000 0.984 72 T CA -0.393 61.779 62.100 0.121 0.000 0.988 72 T CB 1.866 70.765 68.868 0.052 0.000 1.040 72 T HN 0.713 nan 8.240 nan 0.000 0.528 73 Y N 0.174 120.299 120.300 -0.292 0.000 2.442 73 Y HA 0.556 5.106 4.550 -0.000 0.000 0.330 73 Y C -1.968 173.805 175.900 -0.211 0.000 1.100 73 Y CA -1.641 56.227 58.100 -0.387 0.000 1.034 73 Y CB 1.332 39.172 38.460 -1.034 0.000 1.285 73 Y HN 0.694 nan 8.280 nan 0.000 0.440 74 V N 7.924 127.522 119.914 -0.527 0.000 2.540 74 V HA 0.651 4.771 4.120 -0.000 0.000 0.302 74 V C -0.861 174.867 176.094 -0.610 0.000 1.035 74 V CA -0.715 61.264 62.300 -0.535 0.000 0.873 74 V CB 1.254 32.920 31.823 -0.262 0.000 0.992 74 V HN 0.639 nan 8.190 nan 0.000 0.428 75 F N 0.588 120.177 119.950 -0.602 0.000 2.626 75 F HA 0.756 5.283 4.527 -0.000 0.000 0.311 75 F C -0.120 175.540 175.800 -0.233 0.000 1.088 75 F CA -0.930 56.819 58.000 -0.418 0.000 0.949 75 F CB 1.273 40.013 39.000 -0.433 0.000 1.322 75 F HN 0.279 nan 8.300 nan 0.000 0.461 76 T N 1.729 116.296 114.554 0.022 0.000 2.870 76 T HA 0.100 4.450 4.350 -0.000 0.000 0.300 76 T C -0.112 174.600 174.700 0.019 0.000 0.989 76 T CA -0.045 62.026 62.100 -0.049 0.000 1.139 76 T CB -0.027 68.825 68.868 -0.027 0.000 0.920 76 T HN 0.725 nan 8.240 nan 0.000 0.537 77 N N 2.476 121.113 118.700 -0.105 0.000 2.411 77 N HA -0.054 4.686 4.740 -0.000 0.000 0.265 77 N C 0.876 176.352 175.510 -0.056 0.000 1.266 77 N CA -0.142 52.881 53.050 -0.044 0.000 0.889 77 N CB 0.503 38.955 38.487 -0.058 0.000 1.069 77 N HN 0.460 nan 8.380 nan 0.000 0.476 78 D N 2.501 122.841 120.400 -0.099 0.000 2.218 78 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 78 D C -0.100 175.775 176.300 -0.709 0.000 0.976 78 D CA 1.338 55.061 54.000 -0.462 0.000 0.853 78 D CB 0.043 40.404 40.800 -0.732 0.000 0.939 78 D HN 0.506 nan 8.370 nan 0.000 0.481 79 F N 0.373 120.316 119.950 -0.013 0.000 2.739 79 F HA 0.430 4.957 4.527 -0.000 0.000 0.345 79 F C 0.413 176.183 175.800 -0.051 0.000 1.373 79 F CA -1.120 56.863 58.000 -0.028 0.000 1.160 79 F CB 0.029 39.018 39.000 -0.019 0.000 1.137 79 F HN -0.264 nan 8.300 nan 0.000 0.524 80 A N 0.468 123.286 122.820 -0.003 0.000 2.546 80 A HA 0.443 4.763 4.320 -0.000 0.000 0.243 80 A C 1.441 178.956 177.584 -0.115 0.000 1.063 80 A CA 0.612 52.577 52.037 -0.121 0.000 0.757 80 A CB 0.325 19.221 19.000 -0.173 0.000 0.991 80 A HN 0.673 nan 8.150 nan 0.000 0.503 81 A N 2.790 125.470 122.820 -0.234 0.000 2.123 81 A HA 0.409 4.729 4.320 -0.000 0.000 0.214 81 A C 0.708 178.196 177.584 -0.159 0.000 1.152 81 A CA 0.702 52.646 52.037 -0.155 0.000 0.728 81 A CB -0.165 18.722 19.000 -0.188 0.000 0.814 81 A HN 0.717 nan 8.150 nan 0.000 0.464 82 L N -0.434 120.639 121.223 -0.250 0.000 2.333 82 L HA 0.617 4.957 4.340 -0.000 0.000 0.263 82 L C -0.619 176.174 176.870 -0.127 0.000 1.014 82 L CA -0.769 53.980 54.840 -0.151 0.000 0.820 82 L CB 2.013 43.969 42.059 -0.171 0.000 1.352 82 L HN 0.166 nan 8.230 nan 0.000 0.421 83 M N 0.013 119.581 119.600 -0.054 0.000 2.550 83 M HA 0.244 4.724 4.480 -0.000 0.000 0.292 83 M C 0.568 176.885 176.300 0.029 0.000 1.221 83 M CA -0.497 54.789 55.300 -0.024 0.000 0.873 83 M CB 1.989 34.584 32.600 -0.008 0.000 1.727 83 M HN 0.656 nan 8.290 nan 0.000 0.459 84 S N -0.516 115.221 115.700 0.060 0.000 2.489 84 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 84 S C 0.495 175.154 174.600 0.099 0.000 0.995 84 S CA 1.234 59.517 58.200 0.139 0.000 0.934 84 S CB -0.526 62.767 63.200 0.155 0.000 0.771 84 S HN 0.759 nan 8.310 nan 0.000 0.522 85 D N 0.292 120.727 120.400 0.058 0.000 2.538 85 D HA 0.184 4.824 4.640 -0.000 0.000 0.231 85 D C -0.280 176.043 176.300 0.039 0.000 1.229 85 D CA -0.358 53.668 54.000 0.044 0.000 0.828 85 D CB -0.489 40.327 40.800 0.027 0.000 1.035 85 D HN 0.052 nan 8.370 nan 0.000 0.495 86 T N 2.475 117.057 114.554 0.047 0.000 2.928 86 T HA 0.226 4.576 4.350 -0.000 0.000 0.305 86 T C -2.201 172.522 174.700 0.038 0.000 1.035 86 T CA -0.603 61.520 62.100 0.039 0.000 1.145 86 T CB 0.815 69.709 68.868 0.043 0.000 0.963 86 T HN 0.107 nan 8.240 nan 0.000 0.545 87 P HA 0.234 nan 4.420 nan 0.000 0.274 87 P C -0.388 176.927 177.300 0.025 0.000 1.231 87 P CA -0.549 62.565 63.100 0.023 0.000 0.790 87 P CB 0.463 32.173 31.700 0.016 0.000 0.951 88 D N 0.300 120.715 120.400 0.024 0.000 2.389 88 D HA 0.278 4.918 4.640 -0.000 0.000 0.247 88 D C 0.280 176.587 176.300 0.012 0.000 1.128 88 D CA 0.252 54.265 54.000 0.022 0.000 0.884 88 D CB 0.672 41.487 40.800 0.024 0.000 1.194 88 D HN 0.304 nan 8.370 nan 0.000 0.441 89 A N 3.582 126.406 122.820 0.005 0.000 2.371 89 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 89 A C -2.089 175.495 177.584 -0.000 0.000 1.089 89 A CA -1.026 51.010 52.037 -0.002 0.000 0.794 89 A CB -0.102 18.890 19.000 -0.014 0.000 1.029 89 A HN 0.354 nan 8.150 nan 0.000 0.488 90 P HA 0.185 nan 4.420 nan 0.000 0.269 90 P C -0.437 176.862 177.300 -0.001 0.000 1.209 90 P CA -0.171 62.930 63.100 0.001 0.000 0.776 90 P CB 0.392 32.092 31.700 -0.000 0.000 0.876 91 E N 0.898 121.100 120.200 0.002 0.000 2.299 91 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 91 E C -0.425 176.175 176.600 0.000 0.000 1.043 91 E CA 0.360 56.761 56.400 0.002 0.000 0.895 91 E CB 0.024 29.727 29.700 0.006 0.000 1.011 91 E HN 0.219 nan 8.360 nan 0.000 0.432 92 S N 2.067 117.766 115.700 -0.002 0.000 2.541 92 S HA 0.624 5.094 4.470 -0.000 0.000 0.280 92 S C -0.031 174.568 174.600 -0.003 0.000 1.112 92 S CA 0.080 58.278 58.200 -0.003 0.000 0.925 92 S CB 0.841 64.038 63.200 -0.006 0.000 1.067 92 S HN 0.672 nan 8.310 nan 0.000 0.479 93 H N 0.838 119.907 119.070 -0.002 0.000 2.755 93 H HA 0.378 4.933 4.556 -0.000 0.000 0.273 93 H C 0.347 175.673 175.328 -0.003 0.000 1.055 93 H CA 0.117 56.164 56.048 -0.002 0.000 1.191 93 H CB -0.144 29.618 29.762 0.000 0.000 1.536 93 H HN 0.691 nan 8.280 nan 0.000 0.529 94 D N 2.075 122.472 120.400 -0.004 0.000 2.554 94 D HA -0.042 4.598 4.640 -0.000 0.000 0.251 94 D C -1.194 175.102 176.300 -0.006 0.000 1.213 94 D CA -1.354 52.643 54.000 -0.005 0.000 0.900 94 D CB 1.337 42.133 40.800 -0.006 0.000 1.135 94 D HN 0.290 nan 8.370 nan 0.000 0.522 95 P HA -0.066 nan 4.420 nan 0.000 0.225 95 P C 1.289 178.585 177.300 -0.007 0.000 1.148 95 P CA 0.759 63.856 63.100 -0.006 0.000 0.779 95 P CB 0.382 32.079 31.700 -0.005 0.000 0.780 96 L N -2.978 118.241 121.223 -0.007 0.000 2.547 96 L HA 0.280 4.620 4.340 -0.000 0.000 0.218 96 L C 1.254 178.118 176.870 -0.010 0.000 1.048 96 L CA 0.422 55.257 54.840 -0.008 0.000 0.859 96 L CB 0.034 42.089 42.059 -0.007 0.000 1.128 96 L HN -0.146 nan 8.230 nan 0.000 0.483 97 M N 1.301 120.895 119.600 -0.009 0.000 2.035 97 M HA 0.347 4.827 4.480 -0.000 0.000 0.286 97 M C -0.914 175.379 176.300 -0.012 0.000 0.907 97 M CA -0.138 55.156 55.300 -0.011 0.000 0.935 97 M CB 1.874 34.469 32.600 -0.009 0.000 1.557 97 M HN 0.083 nan 8.290 nan 0.000 0.426 98 R N 2.062 122.553 120.500 -0.016 0.000 2.740 98 R HA 0.908 5.248 4.340 -0.000 0.000 0.273 98 R C -1.269 175.016 176.300 -0.026 0.000 0.998 98 R CA -0.770 55.319 56.100 -0.018 0.000 0.900 98 R CB 1.706 31.997 30.300 -0.015 0.000 1.223 98 R HN 0.793 nan 8.270 nan 0.000 0.466 99 C N -0.235 119.048 119.300 -0.027 0.000 3.044 99 C HA 0.757 5.217 4.460 -0.000 0.000 0.315 99 C C -0.805 174.159 174.990 -0.044 0.000 1.320 99 C CA -0.585 58.409 59.018 -0.040 0.000 1.582 99 C CB 1.813 29.533 27.740 -0.034 0.000 2.039 99 C HN 0.997 nan 8.230 nan 0.000 0.466 100 Q N 0.552 120.312 119.800 -0.068 0.000 2.456 100 Q HA 0.590 4.930 4.340 -0.000 0.000 0.284 100 Q C -0.670 175.279 176.000 -0.085 0.000 1.061 100 Q CA -0.352 55.409 55.803 -0.070 0.000 0.799 100 Q CB 2.809 31.488 28.738 -0.098 0.000 1.445 100 Q HN 0.944 nan 8.270 nan 0.000 0.411 101 S N 0.294 115.964 115.700 -0.051 0.000 2.593 101 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 101 S C -0.647 173.922 174.600 -0.052 0.000 1.334 101 S CA -0.570 57.615 58.200 -0.025 0.000 1.015 101 S CB 1.063 64.277 63.200 0.023 0.000 0.912 101 S HN 0.603 nan 8.310 nan 0.000 0.541 102 A N 1.782 124.607 122.820 0.009 0.000 2.442 102 A HA 0.683 5.003 4.320 -0.000 0.000 0.284 102 A C -0.413 177.277 177.584 0.177 0.000 1.058 102 A CA -0.787 51.300 52.037 0.084 0.000 0.738 102 A CB 1.041 20.033 19.000 -0.013 0.000 1.242 102 A HN 0.739 nan 8.150 nan 0.000 0.421 103 R N 0.774 121.441 120.500 0.278 0.000 2.807 103 R HA 0.842 5.182 4.340 -0.000 0.000 0.276 103 R C 0.206 176.580 176.300 0.124 0.000 0.979 103 R CA 0.020 56.241 56.100 0.202 0.000 0.928 103 R CB 2.587 33.034 30.300 0.244 0.000 1.191 103 R HN 1.358 nan 8.270 nan 0.000 0.471 104 G N -0.358 108.408 108.800 -0.057 0.000 2.336 104 G HA2 0.303 4.263 3.960 -0.000 0.000 0.286 104 G HA3 0.303 4.263 3.960 -0.000 0.000 0.286 104 G C -1.464 173.207 174.900 -0.381 0.000 1.269 104 G CA -0.176 44.627 45.100 -0.495 0.000 0.873 104 G HN 0.553 nan 8.290 nan 0.000 0.494 105 T N -1.295 112.981 114.554 -0.463 0.000 2.769 105 T HA 0.720 5.070 4.350 -0.000 0.000 0.306 105 T C -1.408 173.058 174.700 -0.390 0.000 1.400 105 T CA 0.384 62.291 62.100 -0.321 0.000 1.007 105 T CB 1.420 70.181 68.868 -0.179 0.000 1.392 105 T HN 1.418 nan 8.240 nan 0.000 0.500 106 S N 1.449 116.930 115.700 -0.366 0.000 2.540 106 S HA 0.771 5.241 4.470 -0.000 0.000 0.275 106 S C -1.093 173.371 174.600 -0.228 0.000 1.123 106 S CA -1.057 56.899 58.200 -0.407 0.000 0.907 106 S CB 1.803 64.554 63.200 -0.749 0.000 1.081 106 S HN 0.743 nan 8.310 nan 0.000 0.476 107 R N 0.736 121.140 120.500 -0.159 0.000 2.795 107 R HA 0.771 5.111 4.340 -0.000 0.000 0.275 107 R C -1.435 174.681 176.300 -0.307 0.000 0.981 107 R CA -0.935 55.018 56.100 -0.246 0.000 0.917 107 R CB 1.815 31.991 30.300 -0.207 0.000 1.202 107 R HN 0.418 nan 8.270 nan 0.000 0.469 108 V N 3.477 123.026 119.914 -0.609 0.000 2.547 108 V HA 0.494 4.614 4.120 -0.000 0.000 0.299 108 V C -0.096 175.638 176.094 -0.600 0.000 1.040 108 V CA -0.709 61.222 62.300 -0.613 0.000 0.913 108 V CB 1.896 33.135 31.823 -0.972 0.000 0.992 108 V HN 0.553 nan 8.190 nan 0.000 0.449 109 I N 2.655 123.007 120.570 -0.364 0.000 2.410 109 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 109 I C -0.424 175.517 176.117 -0.293 0.000 1.009 109 I CA -0.146 60.989 61.300 -0.275 0.000 1.111 109 I CB 1.457 39.406 38.000 -0.085 0.000 1.262 109 I HN 0.494 nan 8.210 nan 0.000 0.443 110 C N 5.571 124.743 119.300 -0.213 0.000 2.415 110 C HA 0.263 4.723 4.460 -0.000 0.000 0.369 110 C C 1.682 176.708 174.990 0.061 0.000 1.279 110 C CA -0.324 58.642 59.018 -0.087 0.000 1.886 110 C CB -0.111 27.592 27.740 -0.063 0.000 2.468 110 C HN 0.657 nan 8.230 nan 0.000 0.553 111 F N 1.942 121.990 119.950 0.164 0.000 2.259 111 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 111 F C 1.646 177.524 175.800 0.129 0.000 1.088 111 F CA 1.175 59.229 58.000 0.090 0.000 1.358 111 F CB -0.448 38.593 39.000 0.068 0.000 1.040 111 F HN 0.680 nan 8.300 nan 0.000 0.505 112 S N -1.509 114.449 115.700 0.430 0.000 2.615 112 S HA 0.366 4.836 4.470 -0.000 0.000 0.268 112 S C -2.600 172.311 174.600 0.518 0.000 1.146 112 S CA -0.874 57.556 58.200 0.383 0.000 0.818 112 S CB 1.460 64.785 63.200 0.209 0.000 1.111 112 S HN -0.226 nan 8.310 nan 0.000 0.465 113 P HA 0.138 nan 4.420 nan 0.000 0.231 113 P C -0.151 177.256 177.300 0.179 0.000 1.168 113 P CA 0.488 63.675 63.100 0.145 0.000 0.779 113 P CB -0.353 31.204 31.700 -0.238 0.000 0.844 114 D N 0.110 120.567 120.400 0.095 0.000 2.363 114 D HA -0.076 4.564 4.640 -0.000 0.000 0.263 114 D C 0.987 177.198 176.300 -0.149 0.000 1.258 114 D CA 0.069 54.079 54.000 0.016 0.000 0.907 114 D CB 0.112 40.912 40.800 -0.000 0.000 1.107 114 D HN 0.096 nan 8.370 nan 0.000 0.495 115 H N 2.003 120.914 119.070 -0.266 0.000 2.518 115 H HA -0.098 4.458 4.556 -0.000 0.000 0.289 115 H C 1.523 176.669 175.328 -0.303 0.000 1.051 115 H CA 1.911 57.660 56.048 -0.499 0.000 1.280 115 H CB 0.550 30.209 29.762 -0.172 0.000 1.380 115 H HN 0.295 nan 8.280 nan 0.000 0.566 116 S N -1.472 114.154 115.700 -0.124 0.000 2.559 116 S HA 0.195 4.665 4.470 -0.000 0.000 0.226 116 S C 0.344 174.877 174.600 -0.112 0.000 1.000 116 S CA -0.673 57.464 58.200 -0.105 0.000 0.948 116 S CB 0.369 63.564 63.200 -0.008 0.000 0.870 116 S HN 0.142 nan 8.310 nan 0.000 0.497 117 K N 3.714 124.043 120.400 -0.119 0.000 2.292 117 K HA 0.288 4.608 4.320 -0.000 0.000 0.270 117 K C 0.056 176.614 176.600 -0.070 0.000 1.062 117 K CA -0.172 56.054 56.287 -0.101 0.000 0.916 117 K CB 1.233 33.686 32.500 -0.079 0.000 1.166 117 K HN 0.506 nan 8.250 nan 0.000 0.458 118 T N -0.563 113.945 114.554 -0.077 0.000 2.816 118 T HA 0.183 4.533 4.350 -0.000 0.000 0.282 118 T C 1.763 176.446 174.700 -0.028 0.000 0.993 118 T CA -0.771 61.324 62.100 -0.007 0.000 0.994 118 T CB 0.624 69.493 68.868 0.002 0.000 1.025 118 T HN 0.410 nan 8.240 nan 0.000 0.529 119 L N 0.999 122.229 121.223 0.011 0.000 2.010 119 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 119 L C -0.102 176.735 176.870 -0.054 0.000 1.077 119 L CA 1.830 56.640 54.840 -0.051 0.000 0.773 119 L CB -1.816 40.240 42.059 -0.004 0.000 0.892 119 L HN 0.645 nan 8.230 nan 0.000 0.436 120 P HA -0.129 nan 4.420 nan 0.000 0.230 120 P C 0.790 177.984 177.300 -0.177 0.000 1.158 120 P CA 1.261 64.335 63.100 -0.044 0.000 0.769 120 P CB 0.042 31.796 31.700 0.089 0.000 0.807 121 E N -0.828 119.210 120.200 -0.270 0.000 2.474 121 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 121 E C 0.604 177.100 176.600 -0.173 0.000 1.039 121 E CA -0.227 55.984 56.400 -0.316 0.000 0.881 121 E CB 0.089 29.547 29.700 -0.402 0.000 0.970 121 E HN 0.296 nan 8.360 nan 0.000 0.486 122 L N 1.447 122.594 121.223 -0.127 0.000 2.379 122 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 122 L C 0.776 177.596 176.870 -0.084 0.000 1.084 122 L CA -0.728 54.056 54.840 -0.093 0.000 0.802 122 L CB 1.257 43.261 42.059 -0.092 0.000 1.175 122 L HN 0.051 nan 8.230 nan 0.000 0.448 123 S N 0.694 116.354 115.700 -0.067 0.000 2.600 123 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 123 S C 1.045 175.607 174.600 -0.064 0.000 1.325 123 S CA -0.856 57.309 58.200 -0.058 0.000 1.002 123 S CB 1.426 64.600 63.200 -0.044 0.000 0.921 123 S HN 0.342 nan 8.310 nan 0.000 0.554 124 V N 1.852 121.733 119.914 -0.054 0.000 2.469 124 V HA -0.163 3.957 4.120 -0.000 0.000 0.251 124 V C 2.892 178.950 176.094 -0.061 0.000 1.064 124 V CA 2.300 64.566 62.300 -0.057 0.000 1.066 124 V CB -1.744 30.055 31.823 -0.039 0.000 0.667 124 V HN 1.002 nan 8.190 nan 0.000 0.461 125 A N -0.137 122.654 122.820 -0.049 0.000 1.898 125 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 125 A C 2.419 179.968 177.584 -0.059 0.000 1.181 125 A CA 1.901 53.910 52.037 -0.046 0.000 0.620 125 A CB -0.681 18.299 19.000 -0.032 0.000 0.819 125 A HN 0.556 nan 8.150 nan 0.000 0.442 126 A N -0.286 122.498 122.820 -0.060 0.000 1.930 126 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 126 A C 2.122 179.636 177.584 -0.117 0.000 1.175 126 A CA 1.412 53.410 52.037 -0.064 0.000 0.627 126 A CB -0.570 18.402 19.000 -0.047 0.000 0.815 126 A HN 0.460 nan 8.150 nan 0.000 0.443 127 L N -0.746 120.393 121.223 -0.140 0.000 2.141 127 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 127 L C 2.649 179.381 176.870 -0.231 0.000 1.094 127 L CA 1.572 56.285 54.840 -0.211 0.000 0.763 127 L CB -0.734 41.219 42.059 -0.177 0.000 0.908 127 L HN 0.303 nan 8.230 nan 0.000 0.437 128 T N -1.027 113.434 114.554 -0.156 0.000 2.867 128 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 128 T C 1.767 176.371 174.700 -0.159 0.000 1.057 128 T CA 0.973 62.990 62.100 -0.138 0.000 1.136 128 T CB -0.080 68.739 68.868 -0.082 0.000 0.874 128 T HN 0.285 nan 8.240 nan 0.000 0.466 129 E N 0.879 120.993 120.200 -0.145 0.000 2.106 129 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 129 E C 2.220 178.694 176.600 -0.210 0.000 0.984 129 E CA 0.648 56.971 56.400 -0.128 0.000 0.806 129 E CB -0.286 29.370 29.700 -0.073 0.000 0.750 129 E HN 0.522 nan 8.360 nan 0.000 0.458 130 I N 0.620 120.997 120.570 -0.322 0.000 2.202 130 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 130 I C 2.386 177.992 176.117 -0.851 0.000 1.091 130 I CA 0.706 61.662 61.300 -0.573 0.000 1.368 130 I CB -0.226 37.336 38.000 -0.730 0.000 1.058 130 I HN -0.076 nan 8.210 nan 0.000 0.410 131 V N 0.716 120.229 119.914 -0.668 0.000 2.343 131 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 131 V C 2.464 178.438 176.094 -0.200 0.000 1.051 131 V CA 1.774 63.816 62.300 -0.430 0.000 1.036 131 V CB -0.713 30.987 31.823 -0.205 0.000 0.654 131 V HN 0.372 nan 8.190 nan 0.000 0.451 132 K N -0.225 120.068 120.400 -0.178 0.000 2.063 132 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 132 K C 2.252 178.807 176.600 -0.074 0.000 1.048 132 K CA 1.972 58.202 56.287 -0.094 0.000 0.928 132 K CB -0.318 32.133 32.500 -0.082 0.000 0.713 132 K HN 0.510 nan 8.250 nan 0.000 0.442 133 T N -0.069 114.412 114.554 -0.122 0.000 2.821 133 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 133 T C 1.305 176.024 174.700 0.031 0.000 1.046 133 T CA 0.947 63.006 62.100 -0.068 0.000 1.139 133 T CB -0.149 68.662 68.868 -0.096 0.000 0.871 133 T HN 0.325 nan 8.240 nan 0.000 0.454 134 W N 2.183 123.445 121.300 -0.063 0.000 2.358 134 W HA -0.020 4.640 4.660 -0.000 0.000 0.303 134 W C 2.366 178.809 176.519 -0.128 0.000 1.208 134 W CA 0.346 57.630 57.345 -0.102 0.000 1.274 134 W CB -1.110 28.243 29.460 -0.178 0.000 1.138 134 W HN 0.457 nan 8.180 nan 0.000 0.515 135 Q N -0.045 119.822 119.800 0.112 0.000 2.050 135 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 135 Q C 2.009 178.015 176.000 0.010 0.000 0.980 135 Q CA 1.649 57.468 55.803 0.026 0.000 0.840 135 Q CB -0.482 28.255 28.738 -0.002 0.000 0.898 135 Q HN 0.355 nan 8.270 nan 0.000 0.424 136 E N 0.356 120.559 120.200 0.005 0.000 2.058 136 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 136 E C 2.242 178.831 176.600 -0.019 0.000 0.997 136 E CA 1.040 57.433 56.400 -0.012 0.000 0.801 136 E CB 0.089 29.782 29.700 -0.013 0.000 0.746 136 E HN 0.303 nan 8.360 nan 0.000 0.450 137 Q N -0.185 119.615 119.800 -0.000 0.000 2.119 137 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 137 Q C 2.289 178.264 176.000 -0.041 0.000 0.972 137 Q CA 1.387 57.182 55.803 -0.014 0.000 0.847 137 Q CB -0.384 28.362 28.738 0.013 0.000 0.903 137 Q HN 0.279 nan 8.270 nan 0.000 0.433 138 T N 1.419 115.955 114.554 -0.030 0.000 2.777 138 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 138 T C 1.925 176.544 174.700 -0.134 0.000 1.040 138 T CA 1.249 63.314 62.100 -0.058 0.000 1.141 138 T CB -0.185 68.675 68.868 -0.013 0.000 0.868 138 T HN 0.397 nan 8.240 nan 0.000 0.444 139 A N 1.462 124.229 122.820 -0.089 0.000 1.902 139 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 139 A C 2.227 179.678 177.584 -0.222 0.000 1.181 139 A CA 1.889 53.841 52.037 -0.142 0.000 0.623 139 A CB -0.589 18.375 19.000 -0.060 0.000 0.818 139 A HN 0.619 nan 8.150 nan 0.000 0.443 140 E N 0.032 120.143 120.200 -0.148 0.000 2.031 140 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 140 E C 1.941 178.440 176.600 -0.168 0.000 0.994 140 E CA 1.410 57.730 56.400 -0.133 0.000 0.800 140 E CB -0.261 29.392 29.700 -0.078 0.000 0.752 140 E HN 0.606 nan 8.360 nan 0.000 0.447 141 L N 0.281 121.415 121.223 -0.149 0.000 2.131 141 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 141 L C 2.651 179.382 176.870 -0.232 0.000 1.092 141 L CA 1.047 55.837 54.840 -0.083 0.000 0.759 141 L CB -0.561 41.509 42.059 0.019 0.000 0.903 141 L HN 0.271 nan 8.230 nan 0.000 0.435 142 G N -0.107 108.319 108.800 -0.623 0.000 2.498 142 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 142 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 142 G C 1.683 176.108 174.900 -0.792 0.000 1.119 142 G CA 0.409 44.724 45.100 -1.307 0.000 0.766 142 G HN 0.324 nan 8.290 nan 0.000 0.552 143 K N -0.510 119.599 120.400 -0.485 0.000 2.211 143 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 143 K C 2.300 178.751 176.600 -0.248 0.000 1.050 143 K CA 1.462 57.578 56.287 -0.286 0.000 0.945 143 K CB 0.114 32.489 32.500 -0.208 0.000 0.732 143 K HN 0.249 nan 8.250 nan 0.000 0.451 144 T N -1.113 113.250 114.554 -0.318 0.000 3.026 144 T HA 0.102 4.452 4.350 -0.000 0.000 0.245 144 T C -0.357 174.015 174.700 -0.545 0.000 1.004 144 T CA 0.293 62.110 62.100 -0.473 0.000 1.069 144 T CB 0.179 68.609 68.868 -0.730 0.000 1.005 144 T HN -0.054 nan 8.240 nan 0.000 0.472 145 Y N 1.379 121.628 120.300 -0.085 0.000 2.377 145 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 145 Y C -1.877 174.046 175.900 0.039 0.000 1.011 145 Y CA -2.873 55.216 58.100 -0.018 0.000 1.093 145 Y CB 1.290 39.737 38.460 -0.022 0.000 1.201 145 Y HN -0.135 nan 8.280 nan 0.000 0.455 146 P HA -0.150 nan 4.420 nan 0.000 0.221 146 P C -0.047 177.493 177.300 0.401 0.000 1.150 146 P CA 1.438 64.730 63.100 0.319 0.000 0.800 146 P CB 0.803 32.654 31.700 0.252 0.000 0.787 147 W N 0.676 122.041 121.300 0.109 0.000 2.619 147 W HA 0.447 5.107 4.660 -0.000 0.000 0.327 147 W C -1.885 174.668 176.519 0.056 0.000 1.027 147 W CA -0.600 56.771 57.345 0.043 0.000 1.233 147 W CB 2.236 31.648 29.460 -0.079 0.000 1.370 147 W HN -0.481 nan 8.180 nan 0.000 0.453 148 V N 5.550 125.113 119.914 -0.584 0.000 2.448 148 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 148 V C -0.530 175.231 176.094 -0.556 0.000 1.025 148 V CA -0.532 61.554 62.300 -0.357 0.000 0.859 148 V CB 1.769 33.480 31.823 -0.187 0.000 0.988 148 V HN 0.480 nan 8.190 nan 0.000 0.431 149 Q N 4.079 123.799 119.800 -0.134 0.000 2.339 149 Q HA 0.548 4.888 4.340 -0.000 0.000 0.268 149 Q C -1.352 174.749 176.000 0.168 0.000 1.027 149 Q CA -0.225 55.617 55.803 0.066 0.000 0.759 149 Q CB 1.833 30.773 28.738 0.336 0.000 1.244 149 Q HN 0.553 nan 8.270 nan 0.000 0.464 150 V N 6.507 126.454 119.914 0.055 0.000 2.465 150 V HA 0.691 4.811 4.120 -0.000 0.000 0.279 150 V C -0.315 175.830 176.094 0.085 0.000 1.045 150 V CA -0.222 62.058 62.300 -0.032 0.000 0.938 150 V CB 0.167 31.812 31.823 -0.297 0.000 0.986 150 V HN 0.734 nan 8.190 nan 0.000 0.467 151 F N 1.671 121.567 119.950 -0.089 0.000 2.745 151 F HA 0.839 5.366 4.527 -0.000 0.000 0.316 151 F C -0.842 174.947 175.800 -0.018 0.000 1.155 151 F CA -1.143 56.789 58.000 -0.114 0.000 0.937 151 F CB 1.926 40.837 39.000 -0.147 0.000 1.361 151 F HN 0.466 nan 8.300 nan 0.000 0.472 152 E N 1.231 121.544 120.200 0.188 0.000 2.304 152 E HA 0.373 4.722 4.350 -0.000 0.000 0.277 152 E C -2.071 174.642 176.600 0.187 0.000 0.898 152 E CA -0.865 55.608 56.400 0.123 0.000 0.764 152 E CB 1.682 31.555 29.700 0.289 0.000 1.216 152 E HN 0.697 nan 8.360 nan 0.000 0.419 153 N N 3.508 122.248 118.700 0.066 0.000 2.443 153 N HA 0.282 5.022 4.740 -0.000 0.000 0.269 153 N C -1.373 174.062 175.510 -0.125 0.000 0.985 153 N CA -0.456 52.607 53.050 0.023 0.000 0.921 153 N CB 1.756 40.289 38.487 0.077 0.000 1.195 153 N HN 0.398 nan 8.380 nan 0.000 0.492 154 K N 1.337 121.594 120.400 -0.238 0.000 2.316 154 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 154 K C -0.170 176.279 176.600 -0.252 0.000 0.934 154 K CA -0.426 55.679 56.287 -0.303 0.000 0.802 154 K CB 1.201 33.330 32.500 -0.618 0.000 1.171 154 K HN 0.588 nan 8.250 nan 0.000 0.426 155 G N 1.431 110.138 108.800 -0.155 0.000 2.712 155 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 155 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 155 G C 0.407 175.263 174.900 -0.073 0.000 1.321 155 G CA -0.292 44.742 45.100 -0.110 0.000 0.813 155 G HN 0.774 nan 8.290 nan 0.000 0.599 156 A N 0.643 123.437 122.820 -0.045 0.000 1.969 156 A HA 0.358 4.678 4.320 -0.000 0.000 0.218 156 A C 2.877 180.433 177.584 -0.048 0.000 1.169 156 A CA 2.796 54.818 52.037 -0.025 0.000 0.635 156 A CB -0.662 18.337 19.000 -0.003 0.000 0.810 156 A HN 2.521 nan 8.150 nan 0.000 0.445 157 A N -1.294 121.477 122.820 -0.082 0.000 2.125 157 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 157 A C 1.763 179.272 177.584 -0.123 0.000 1.156 157 A CA 1.648 53.617 52.037 -0.113 0.000 0.671 157 A CB -0.328 18.579 19.000 -0.156 0.000 0.794 157 A HN 0.411 nan 8.150 nan 0.000 0.459 158 M N -1.945 117.588 119.600 -0.112 0.000 2.371 158 M HA 0.237 4.717 4.480 -0.000 0.000 0.246 158 M C 1.272 177.544 176.300 -0.047 0.000 1.103 158 M CA 0.560 55.798 55.300 -0.103 0.000 1.010 158 M CB -0.434 32.092 32.600 -0.123 0.000 1.457 158 M HN 0.766 nan 8.290 nan 0.000 0.486 159 G N 0.686 109.471 108.800 -0.026 0.000 2.134 159 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 159 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 159 G C -0.077 174.846 174.900 0.038 0.000 0.993 159 G CA -0.271 44.834 45.100 0.009 0.000 0.669 159 G HN 0.463 nan 8.290 nan 0.000 0.519 160 C N 2.212 121.532 119.300 0.034 0.000 2.265 160 C HA 0.630 5.090 4.460 -0.000 0.000 0.332 160 C C 1.906 176.942 174.990 0.077 0.000 1.248 160 C CA 0.198 59.262 59.018 0.076 0.000 1.727 160 C CB 0.507 28.286 27.740 0.064 0.000 2.348 160 C HN 0.725 nan 8.230 nan 0.000 0.519 161 S N 1.474 117.237 115.700 0.105 0.000 2.486 161 S HA -0.016 4.453 4.470 -0.000 0.000 0.220 161 S C 0.519 175.194 174.600 0.125 0.000 1.011 161 S CA 0.308 58.568 58.200 0.099 0.000 0.921 161 S CB -0.134 63.124 63.200 0.096 0.000 0.785 161 S HN 0.788 nan 8.310 nan 0.000 0.517 162 N N 2.877 121.676 118.700 0.166 0.000 2.457 162 N HA 0.320 5.060 4.740 -0.000 0.000 0.250 162 N C -2.236 173.349 175.510 0.125 0.000 0.982 162 N CA -1.794 51.360 53.050 0.173 0.000 0.941 162 N CB 1.765 40.389 38.487 0.228 0.000 1.120 162 N HN 0.068 nan 8.380 nan 0.000 0.505 163 P HA -0.010 nan 4.420 nan 0.000 0.245 163 P C -0.065 177.138 177.300 -0.161 0.000 1.212 163 P CA 0.168 63.236 63.100 -0.053 0.000 0.774 163 P CB -0.092 31.559 31.700 -0.081 0.000 0.999 164 H N 2.326 121.232 119.070 -0.272 0.000 3.157 164 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 164 H C -1.947 173.391 175.328 0.017 0.000 0.961 164 H CA -0.952 54.931 56.048 -0.275 0.000 1.428 164 H CB 0.073 29.721 29.762 -0.190 0.000 1.459 164 H HN 0.014 nan 8.280 nan 0.000 0.566 165 P HA 0.058 nan 4.420 nan 0.000 0.271 165 P C -1.064 176.292 177.300 0.094 0.000 1.226 165 P CA 0.622 63.808 63.100 0.143 0.000 0.765 165 P CB 0.419 32.240 31.700 0.202 0.000 0.835 166 H N 1.066 119.896 119.070 -0.400 0.000 2.987 166 H HA 0.689 5.244 4.556 -0.000 0.000 0.316 166 H C -1.148 173.678 175.328 -0.836 0.000 1.380 166 H CA -1.025 54.483 56.048 -0.901 0.000 1.160 166 H CB 0.823 30.346 29.762 -0.398 0.000 1.865 166 H HN 0.491 nan 8.280 nan 0.000 0.521 167 G N -0.304 108.007 108.800 -0.816 0.000 3.105 167 G HA2 0.550 4.510 3.960 -0.000 0.000 0.277 167 G HA3 0.550 4.510 3.960 -0.000 0.000 0.277 167 G C -1.396 173.314 174.900 -0.317 0.000 1.375 167 G CA -0.805 44.060 45.100 -0.391 0.000 0.962 167 G HN 0.584 nan 8.290 nan 0.000 0.541 168 Q N -1.243 118.251 119.800 -0.510 0.000 2.501 168 Q HA 0.563 4.903 4.340 -0.000 0.000 0.288 168 Q C -1.676 174.069 176.000 -0.424 0.000 1.051 168 Q CA -0.740 54.767 55.803 -0.493 0.000 0.788 168 Q CB 3.350 31.591 28.738 -0.828 0.000 1.469 168 Q HN 0.527 nan 8.270 nan 0.000 0.416 169 I N 0.362 120.887 120.570 -0.075 0.000 2.500 169 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 169 I C -2.000 174.306 176.117 0.315 0.000 1.063 169 I CA -0.435 60.909 61.300 0.074 0.000 1.062 169 I CB 1.027 39.036 38.000 0.015 0.000 1.223 169 I HN 0.550 nan 8.210 nan 0.000 0.435 170 W N 6.098 127.429 121.300 0.052 0.000 2.606 170 W HA 0.781 5.441 4.660 -0.000 0.000 0.332 170 W C -0.272 176.213 176.519 -0.057 0.000 1.052 170 W CA -0.807 56.561 57.345 0.039 0.000 1.223 170 W CB 2.007 31.572 29.460 0.174 0.000 1.383 170 W HN 0.552 nan 8.180 nan 0.000 0.524 171 A N 3.852 126.656 122.820 -0.028 0.000 2.342 171 A HA 0.768 5.088 4.320 -0.000 0.000 0.323 171 A C -0.688 176.665 177.584 -0.386 0.000 1.125 171 A CA -0.708 51.192 52.037 -0.230 0.000 0.785 171 A CB 0.823 19.599 19.000 -0.375 0.000 1.221 171 A HN 0.592 nan 8.150 nan 0.000 0.463 172 N N 0.509 119.061 118.700 -0.247 0.000 2.240 172 N HA 0.329 5.069 4.740 -0.000 0.000 0.302 172 N C 0.592 176.035 175.510 -0.111 0.000 1.106 172 N CA -0.027 52.808 53.050 -0.358 0.000 0.778 172 N CB 2.001 39.974 38.487 -0.855 0.000 1.431 172 N HN 0.629 nan 8.380 nan 0.000 0.479 173 S N -0.613 115.132 115.700 0.075 0.000 2.593 173 S HA 0.151 4.621 4.470 -0.000 0.000 0.217 173 S C 0.298 175.080 174.600 0.303 0.000 0.966 173 S CA 0.071 58.474 58.200 0.338 0.000 0.914 173 S CB -0.638 62.806 63.200 0.406 0.000 0.776 173 S HN 0.505 nan 8.310 nan 0.000 0.523 174 F N -0.805 119.255 119.950 0.183 0.000 2.664 174 F HA 0.726 5.253 4.527 -0.000 0.000 0.329 174 F C -0.928 174.943 175.800 0.117 0.000 1.090 174 F CA -2.007 56.070 58.000 0.129 0.000 0.978 174 F CB 0.740 39.790 39.000 0.083 0.000 1.378 174 F HN -0.231 nan 8.300 nan 0.000 0.495 175 L N 3.530 124.860 121.223 0.179 0.000 2.257 175 L HA 0.410 4.750 4.340 -0.000 0.000 0.290 175 L C -2.129 174.740 176.870 -0.002 0.000 1.044 175 L CA -1.782 53.013 54.840 -0.075 0.000 0.810 175 L CB 1.008 43.025 42.059 -0.069 0.000 1.193 175 L HN 0.405 nan 8.230 nan 0.000 0.425 176 P HA 0.086 nan 4.420 nan 0.000 0.271 176 P C 0.245 177.492 177.300 -0.090 0.000 1.244 176 P CA -0.405 62.721 63.100 0.043 0.000 0.793 176 P CB 0.769 32.446 31.700 -0.039 0.000 0.984 177 N N 0.706 119.394 118.700 -0.020 0.000 2.036 177 N HA -0.210 4.530 4.740 -0.000 0.000 0.199 177 N C 1.448 176.893 175.510 -0.108 0.000 1.036 177 N CA 1.618 54.637 53.050 -0.052 0.000 0.870 177 N CB -0.640 37.829 38.487 -0.030 0.000 1.055 177 N HN 0.498 nan 8.380 nan 0.000 0.436 178 E N 0.832 120.958 120.200 -0.124 0.000 2.085 178 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 178 E C 1.958 178.415 176.600 -0.238 0.000 0.994 178 E CA 1.003 57.324 56.400 -0.133 0.000 0.801 178 E CB -0.434 29.230 29.700 -0.059 0.000 0.743 178 E HN 0.403 nan 8.360 nan 0.000 0.453 179 A N 1.489 124.039 122.820 -0.450 0.000 1.898 179 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 179 A C 2.166 179.591 177.584 -0.265 0.000 1.181 179 A CA 1.572 53.228 52.037 -0.634 0.000 0.620 179 A CB -0.369 17.661 19.000 -1.617 0.000 0.819 179 A HN 0.161 nan 8.150 nan 0.000 0.442 180 E N 0.133 120.208 120.200 -0.208 0.000 2.106 180 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 180 E C 2.231 178.809 176.600 -0.037 0.000 0.984 180 E CA 1.306 57.666 56.400 -0.067 0.000 0.806 180 E CB -0.226 29.450 29.700 -0.041 0.000 0.750 180 E HN 0.622 nan 8.360 nan 0.000 0.458 181 R N 0.526 120.984 120.500 -0.071 0.000 2.066 181 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 181 R C 2.280 178.529 176.300 -0.085 0.000 1.131 181 R CA 1.615 57.673 56.100 -0.070 0.000 0.955 181 R CB -0.047 30.205 30.300 -0.080 0.000 0.851 181 R HN 0.134 nan 8.270 nan 0.000 0.432 182 E N 0.052 120.200 120.200 -0.087 0.000 2.110 182 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 182 E C 1.509 177.979 176.600 -0.217 0.000 0.988 182 E CA 1.571 57.885 56.400 -0.143 0.000 0.804 182 E CB -0.099 29.566 29.700 -0.059 0.000 0.745 182 E HN 0.424 nan 8.360 nan 0.000 0.458 183 D N 0.586 120.985 120.400 -0.001 0.000 2.097 183 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 183 D C 2.064 178.371 176.300 0.012 0.000 0.989 183 D CA 1.156 55.243 54.000 0.145 0.000 0.827 183 D CB 0.047 41.106 40.800 0.431 0.000 0.966 183 D HN -0.048 nan 8.370 nan 0.000 0.456 184 R N -0.209 120.283 120.500 -0.013 0.000 2.073 184 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 184 R C 2.461 178.715 176.300 -0.076 0.000 1.134 184 R CA 1.194 57.265 56.100 -0.047 0.000 0.952 184 R CB -0.365 29.917 30.300 -0.030 0.000 0.850 184 R HN 0.275 nan 8.270 nan 0.000 0.433 185 L N 0.404 121.574 121.223 -0.088 0.000 2.083 185 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 185 L C 2.693 179.520 176.870 -0.071 0.000 1.083 185 L CA 1.462 56.251 54.840 -0.084 0.000 0.752 185 L CB -0.413 41.569 42.059 -0.129 0.000 0.899 185 L HN 0.343 nan 8.230 nan 0.000 0.433 186 Q N -0.164 119.552 119.800 -0.140 0.000 2.119 186 Q HA -0.237 4.103 4.340 -0.000 0.000 0.201 186 Q C 2.230 178.247 176.000 0.027 0.000 0.972 186 Q CA 1.367 57.109 55.803 -0.102 0.000 0.847 186 Q CB 0.013 28.572 28.738 -0.298 0.000 0.903 186 Q HN 0.350 nan 8.270 nan 0.000 0.433 187 K N 0.981 121.279 120.400 -0.170 0.000 2.057 187 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 187 K C 1.722 178.306 176.600 -0.026 0.000 1.049 187 K CA 1.373 57.460 56.287 -0.334 0.000 0.931 187 K CB 0.158 32.359 32.500 -0.498 0.000 0.714 187 K HN 0.171 nan 8.250 nan 0.000 0.440 188 E N -0.624 119.572 120.200 -0.008 0.000 2.051 188 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 188 E C 1.919 178.562 176.600 0.072 0.000 0.991 188 E CA 1.436 57.850 56.400 0.024 0.000 0.799 188 E CB -0.259 29.449 29.700 0.014 0.000 0.748 188 E HN 0.363 nan 8.360 nan 0.000 0.449 189 Y N 0.586 120.884 120.300 -0.003 0.000 2.128 189 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 189 Y C 2.100 178.029 175.900 0.049 0.000 1.154 189 Y CA 1.737 59.843 58.100 0.011 0.000 1.149 189 Y CB -0.389 38.075 38.460 0.008 0.000 0.976 189 Y HN 0.025 nan 8.280 nan 0.000 0.505 190 F N 0.324 120.410 119.950 0.226 0.000 2.161 190 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 190 F C 2.330 178.143 175.800 0.022 0.000 1.089 190 F CA 1.517 59.607 58.000 0.151 0.000 1.282 190 F CB -0.713 38.403 39.000 0.194 0.000 1.010 190 F HN 0.106 nan 8.300 nan 0.000 0.485 191 A N 0.221 123.093 122.820 0.087 0.000 1.933 191 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 191 A C 2.066 179.568 177.584 -0.137 0.000 1.175 191 A CA 1.927 53.953 52.037 -0.017 0.000 0.628 191 A CB -0.728 18.285 19.000 0.023 0.000 0.814 191 A HN 0.613 nan 8.150 nan 0.000 0.444 192 E N -0.784 119.314 120.200 -0.171 0.000 2.086 192 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 192 E C 1.783 178.212 176.600 -0.284 0.000 0.975 192 E CA 0.825 57.100 56.400 -0.208 0.000 0.813 192 E CB -0.216 29.356 29.700 -0.215 0.000 0.768 192 E HN 0.581 nan 8.360 nan 0.000 0.457 193 Q N 0.664 120.215 119.800 -0.415 0.000 2.402 193 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 193 Q C 0.301 176.092 176.000 -0.348 0.000 0.919 193 Q CA 0.341 55.894 55.803 -0.417 0.000 0.923 193 Q CB 0.332 28.673 28.738 -0.662 0.000 1.048 193 Q HN 0.146 nan 8.270 nan 0.000 0.515 194 K N -0.011 120.080 120.400 -0.515 0.000 3.281 194 K HA -0.120 4.200 4.320 -0.000 0.000 0.295 194 K C -0.243 176.029 176.600 -0.546 0.000 1.233 194 K CA 0.891 56.767 56.287 -0.685 0.000 0.866 194 K CB -1.592 30.691 32.500 -0.363 0.000 1.265 194 K HN 0.120 nan 8.250 nan 0.000 0.482 195 S N -0.573 114.949 115.700 -0.298 0.000 2.541 195 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 195 S C -2.891 171.962 174.600 0.422 0.000 1.133 195 S CA -1.760 56.502 58.200 0.104 0.000 0.876 195 S CB 1.541 64.802 63.200 0.101 0.000 1.105 195 S HN -0.136 nan 8.310 nan 0.000 0.470 196 P HA 0.172 nan 4.420 nan 0.000 0.276 196 P C 1.001 178.331 177.300 0.049 0.000 1.235 196 P CA -0.276 62.964 63.100 0.233 0.000 0.772 196 P CB 0.378 32.001 31.700 -0.128 0.000 0.871 197 M N 4.109 123.574 119.600 -0.225 0.000 2.113 197 M HA -0.220 4.260 4.480 -0.000 0.000 0.255 197 M C 1.038 177.145 176.300 -0.321 0.000 1.073 197 M CA 2.220 57.014 55.300 -0.842 0.000 1.091 197 M CB -0.567 31.478 32.600 -0.925 0.000 1.309 197 M HN 0.255 nan 8.290 nan 0.000 0.407 198 L N -0.626 120.513 121.223 -0.140 0.000 2.291 198 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 198 L C 2.235 179.166 176.870 0.101 0.000 1.120 198 L CA 0.262 55.127 54.840 0.041 0.000 0.799 198 L CB -0.486 41.595 42.059 0.038 0.000 0.925 198 L HN 0.235 nan 8.230 nan 0.000 0.446 199 V N -0.398 119.540 119.914 0.040 0.000 2.379 199 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 199 V C 2.015 178.140 176.094 0.051 0.000 1.044 199 V CA 1.671 63.991 62.300 0.035 0.000 1.036 199 V CB -0.340 31.466 31.823 -0.028 0.000 0.664 199 V HN 0.379 nan 8.190 nan 0.000 0.453 200 D N -0.959 119.483 120.400 0.071 0.000 2.144 200 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 200 D C 1.911 178.281 176.300 0.116 0.000 0.978 200 D CA 1.275 55.336 54.000 0.101 0.000 0.833 200 D CB -0.259 40.642 40.800 0.169 0.000 0.961 200 D HN 0.531 nan 8.370 nan 0.000 0.470 201 Y N 1.483 121.792 120.300 0.015 0.000 2.181 201 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 201 Y C 2.206 178.124 175.900 0.030 0.000 1.146 201 Y CA 0.901 59.028 58.100 0.045 0.000 1.164 201 Y CB -0.478 38.045 38.460 0.105 0.000 0.982 201 Y HN -0.211 nan 8.280 nan 0.000 0.515 202 V N 0.780 120.662 119.914 -0.052 0.000 2.332 202 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 202 V C 2.482 178.496 176.094 -0.134 0.000 1.055 202 V CA 2.386 64.609 62.300 -0.127 0.000 1.038 202 V CB -0.709 31.100 31.823 -0.023 0.000 0.651 202 V HN 0.510 nan 8.190 nan 0.000 0.450 203 Q N -0.287 119.473 119.800 -0.067 0.000 2.061 203 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 203 Q C 2.503 178.457 176.000 -0.076 0.000 0.984 203 Q CA 1.797 57.570 55.803 -0.051 0.000 0.846 203 Q CB -0.054 28.677 28.738 -0.011 0.000 0.902 203 Q HN 0.568 nan 8.270 nan 0.000 0.421 204 R N -0.108 120.337 120.500 -0.092 0.000 2.081 204 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 204 R C 2.158 178.361 176.300 -0.162 0.000 1.131 204 R CA 1.213 57.255 56.100 -0.097 0.000 0.960 204 R CB -0.070 30.198 30.300 -0.053 0.000 0.856 204 R HN 0.307 nan 8.270 nan 0.000 0.436 205 E N 0.895 120.916 120.200 -0.299 0.000 2.106 205 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 205 E C 2.133 178.636 176.600 -0.161 0.000 0.984 205 E CA 0.841 57.067 56.400 -0.289 0.000 0.806 205 E CB -0.075 29.352 29.700 -0.455 0.000 0.750 205 E HN 0.353 nan 8.360 nan 0.000 0.458 206 L N 0.360 121.504 121.223 -0.133 0.000 2.141 206 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 206 L C 2.410 179.242 176.870 -0.063 0.000 1.094 206 L CA 0.985 55.775 54.840 -0.084 0.000 0.763 206 L CB -0.361 41.658 42.059 -0.067 0.000 0.908 206 L HN 0.046 nan 8.230 nan 0.000 0.437 207 A N -0.966 121.817 122.820 -0.062 0.000 2.016 207 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 207 A C 1.995 179.556 177.584 -0.038 0.000 1.162 207 A CA 1.386 53.397 52.037 -0.042 0.000 0.662 207 A CB -0.218 18.762 19.000 -0.034 0.000 0.812 207 A HN 0.370 nan 8.150 nan 0.000 0.450 208 D N -1.468 118.903 120.400 -0.049 0.000 2.232 208 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 208 D C 1.687 177.968 176.300 -0.032 0.000 0.982 208 D CA 2.113 56.092 54.000 -0.036 0.000 0.892 208 D CB -0.082 40.695 40.800 -0.038 0.000 1.040 208 D HN 0.531 nan 8.370 nan 0.000 0.463 209 G N -0.123 108.650 108.800 -0.044 0.000 2.234 209 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 209 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 209 G C 1.227 176.112 174.900 -0.024 0.000 0.987 209 G CA 1.506 46.584 45.100 -0.037 0.000 0.625 209 G HN 0.602 nan 8.290 nan 0.000 0.532 210 S N -0.342 115.352 115.700 -0.010 0.000 2.447 210 S HA 0.069 4.539 4.470 -0.000 0.000 0.233 210 S C 1.810 176.415 174.600 0.007 0.000 1.006 210 S CA 1.447 59.650 58.200 0.005 0.000 0.957 210 S CB -0.088 63.126 63.200 0.023 0.000 0.773 210 S HN 0.610 nan 8.310 nan 0.000 0.507 211 R N 0.621 121.120 120.500 -0.002 0.000 2.472 211 R HA 0.248 4.588 4.340 -0.000 0.000 0.279 211 R C -0.335 175.948 176.300 -0.027 0.000 0.953 211 R CA -0.020 56.078 56.100 -0.002 0.000 1.088 211 R CB 0.497 30.805 30.300 0.014 0.000 1.197 211 R HN 0.250 nan 8.270 nan 0.000 0.536 212 T N 0.222 114.753 114.554 -0.039 0.000 2.901 212 T HA 0.078 4.428 4.350 -0.000 0.000 0.301 212 T C 1.103 175.771 174.700 -0.054 0.000 1.012 212 T CA 0.016 62.087 62.100 -0.050 0.000 1.135 212 T CB 2.030 70.868 68.868 -0.050 0.000 0.936 212 T HN -0.145 nan 8.240 nan 0.000 0.539 213 V N 3.237 123.107 119.914 -0.073 0.000 3.219 213 V HA 0.230 4.350 4.120 -0.000 0.000 0.240 213 V C 0.158 176.183 176.094 -0.115 0.000 1.222 213 V CA 0.289 62.525 62.300 -0.107 0.000 1.181 213 V CB 0.905 32.633 31.823 -0.159 0.000 0.941 213 V HN 0.608 nan 8.190 nan 0.000 0.471 214 V N 0.680 120.537 119.914 -0.095 0.000 2.733 214 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 214 V C -1.072 175.009 176.094 -0.021 0.000 1.084 214 V CA -0.611 61.645 62.300 -0.074 0.000 0.905 214 V CB 2.296 34.059 31.823 -0.101 0.000 1.010 214 V HN 0.418 nan 8.190 nan 0.000 0.424 215 E N 2.734 122.931 120.200 -0.006 0.000 2.241 215 E HA 0.686 5.036 4.350 -0.000 0.000 0.263 215 E C -0.679 175.945 176.600 0.039 0.000 0.882 215 E CA -0.335 56.077 56.400 0.021 0.000 0.769 215 E CB 2.087 31.785 29.700 -0.004 0.000 1.185 215 E HN 0.881 nan 8.360 nan 0.000 0.415 216 T N -0.017 114.591 114.554 0.091 0.000 2.807 216 T HA 0.263 4.613 4.350 -0.000 0.000 0.277 216 T C 1.022 175.752 174.700 0.051 0.000 1.006 216 T CA -0.632 61.524 62.100 0.094 0.000 1.006 216 T CB 1.321 70.290 68.868 0.167 0.000 1.274 216 T HN 0.541 nan 8.240 nan 0.000 0.569 217 E N -0.512 119.691 120.200 0.004 0.000 2.153 217 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 217 E C 1.071 177.474 176.600 -0.329 0.000 0.988 217 E CA 1.237 57.529 56.400 -0.180 0.000 0.811 217 E CB -0.032 29.497 29.700 -0.285 0.000 0.746 217 E HN 0.668 nan 8.360 nan 0.000 0.466 218 H N -2.582 116.537 119.070 0.082 0.000 2.893 218 H HA 0.133 4.689 4.556 -0.000 0.000 0.270 218 H C -0.657 174.423 175.328 -0.413 0.000 1.095 218 H CA 0.020 55.992 56.048 -0.127 0.000 1.186 218 H CB 0.245 29.934 29.762 -0.122 0.000 1.562 218 H HN 0.069 nan 8.280 nan 0.000 0.536 219 W N 0.880 122.260 121.300 0.134 0.000 2.864 219 W HA 0.499 5.159 4.660 -0.000 0.000 0.343 219 W C -0.979 175.571 176.519 0.051 0.000 1.109 219 W CA -0.843 56.569 57.345 0.111 0.000 1.192 219 W CB 1.563 31.099 29.460 0.126 0.000 1.426 219 W HN -0.198 nan 8.180 nan 0.000 0.529 220 L N 2.472 123.871 121.223 0.293 0.000 2.438 220 L HA 0.884 5.224 4.340 -0.000 0.000 0.270 220 L C -1.021 175.933 176.870 0.141 0.000 0.972 220 L CA -0.755 54.171 54.840 0.143 0.000 0.831 220 L CB 1.585 43.676 42.059 0.054 0.000 1.273 220 L HN 0.510 nan 8.230 nan 0.000 0.405 221 A N 4.957 127.811 122.820 0.057 0.000 2.330 221 A HA 0.841 5.161 4.320 -0.000 0.000 0.313 221 A C -0.966 176.598 177.584 -0.033 0.000 1.124 221 A CA -0.143 51.897 52.037 0.005 0.000 0.774 221 A CB 1.345 20.288 19.000 -0.095 0.000 1.198 221 A HN 1.205 nan 8.150 nan 0.000 0.465 222 V N -0.074 119.831 119.914 -0.015 0.000 3.141 222 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 222 V C -0.495 175.593 176.094 -0.009 0.000 1.157 222 V CA -0.893 61.391 62.300 -0.027 0.000 1.041 222 V CB 1.613 33.415 31.823 -0.036 0.000 1.071 222 V HN 0.577 nan 8.190 nan 0.000 0.441 223 V N 4.004 123.914 119.914 -0.006 0.000 2.348 223 V HA 0.384 4.504 4.120 -0.000 0.000 0.270 223 V C -1.950 174.116 176.094 -0.046 0.000 1.037 223 V CA -1.446 60.864 62.300 0.017 0.000 0.872 223 V CB 1.120 32.964 31.823 0.035 0.000 1.002 223 V HN 0.925 nan 8.190 nan 0.000 0.464 224 P HA -0.055 nan 4.420 nan 0.000 0.269 224 P C 0.389 177.423 177.300 -0.444 0.000 1.215 224 P CA 0.027 62.870 63.100 -0.428 0.000 0.780 224 P CB 0.884 32.084 31.700 -0.833 0.000 0.898 225 Y N 2.933 122.891 120.300 -0.570 0.000 2.151 225 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 225 Y C 1.675 177.529 175.900 -0.077 0.000 1.166 225 Y CA 1.847 59.829 58.100 -0.196 0.000 1.163 225 Y CB -0.646 37.821 38.460 0.012 0.000 0.974 225 Y HN 0.476 nan 8.280 nan 0.000 0.511 226 W N 0.482 121.807 121.300 0.042 0.000 3.391 226 W HA 0.676 5.336 4.660 0.000 0.000 0.372 226 W C 0.490 176.999 176.519 -0.017 0.000 1.171 226 W CA -0.827 56.484 57.345 -0.057 0.000 1.862 226 W CB -1.446 27.981 29.460 -0.055 0.000 1.048 226 W HN 0.135 nan 8.180 nan 0.000 0.726 227 A N 1.266 124.060 122.820 -0.043 0.000 2.565 227 A HA 0.407 4.726 4.320 -0.000 0.000 0.237 227 A C 1.393 179.041 177.584 0.108 0.000 1.053 227 A CA 0.881 52.969 52.037 0.085 0.000 0.755 227 A CB 0.505 19.532 19.000 0.044 0.000 0.980 227 A HN 0.719 nan 8.150 nan 0.000 0.506 228 A N 2.517 125.433 122.820 0.160 0.000 1.944 228 A HA 0.341 4.661 4.320 -0.000 0.000 0.207 228 A C 0.414 177.955 177.584 -0.072 0.000 1.265 228 A CA 0.044 52.074 52.037 -0.012 0.000 0.712 228 A CB -0.210 18.745 19.000 -0.075 0.000 0.915 228 A HN 0.822 nan 8.150 nan 0.000 0.470 229 W N 0.102 121.466 121.300 0.107 0.000 2.237 229 W HA 0.426 5.086 4.660 -0.000 0.000 0.335 229 W C -1.655 174.910 176.519 0.078 0.000 1.230 229 W CA -1.749 55.659 57.345 0.105 0.000 1.253 229 W CB 0.100 29.668 29.460 0.181 0.000 1.129 229 W HN 0.092 nan 8.180 nan 0.000 0.590 230 P HA -0.250 nan 4.420 nan 0.000 0.212 230 P C 0.497 177.687 177.300 -0.183 0.000 1.174 230 P CA 1.940 65.019 63.100 -0.035 0.000 0.934 230 P CB -0.033 31.674 31.700 0.012 0.000 0.791 231 F N -1.270 118.910 119.950 0.382 0.000 2.837 231 F HA 0.211 4.737 4.527 -0.000 0.000 0.298 231 F C 1.005 177.064 175.800 0.433 0.000 1.161 231 F CA -0.672 57.566 58.000 0.395 0.000 1.353 231 F CB -0.747 38.561 39.000 0.515 0.000 0.951 231 F HN -0.095 nan 8.300 nan 0.000 0.508 232 E N 1.707 122.195 120.200 0.481 0.000 2.413 232 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 232 E C -0.059 176.743 176.600 0.337 0.000 1.015 232 E CA 0.091 56.764 56.400 0.453 0.000 0.916 232 E CB 0.785 30.785 29.700 0.500 0.000 0.947 232 E HN 0.276 nan 8.360 nan 0.000 0.440 233 T N 1.773 116.510 114.554 0.304 0.000 2.916 233 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 233 T C -0.872 173.928 174.700 0.167 0.000 1.064 233 T CA -1.070 61.126 62.100 0.160 0.000 1.011 233 T CB 1.415 70.271 68.868 -0.019 0.000 1.152 233 T HN 0.343 nan 8.240 nan 0.000 0.510 234 L N 1.840 123.128 121.223 0.110 0.000 2.376 234 L HA 0.762 5.102 4.340 -0.000 0.000 0.275 234 L C -1.596 175.337 176.870 0.105 0.000 0.987 234 L CA -1.045 53.863 54.840 0.113 0.000 0.828 234 L CB 1.509 43.653 42.059 0.141 0.000 1.249 234 L HN 0.820 nan 8.230 nan 0.000 0.409 235 L N 6.241 127.531 121.223 0.113 0.000 2.287 235 L HA 0.776 5.116 4.340 -0.000 0.000 0.287 235 L C -1.657 175.416 176.870 0.337 0.000 1.022 235 L CA 0.023 54.977 54.840 0.190 0.000 0.814 235 L CB 1.173 43.321 42.059 0.148 0.000 1.217 235 L HN 0.646 nan 8.230 nan 0.000 0.420 236 L N 6.571 128.036 121.223 0.402 0.000 2.388 236 L HA 0.741 5.081 4.340 -0.000 0.000 0.264 236 L C -2.335 174.657 176.870 0.203 0.000 0.998 236 L CA -1.645 53.422 54.840 0.379 0.000 0.817 236 L CB 2.168 44.361 42.059 0.224 0.000 1.338 236 L HN 0.446 nan 8.230 nan 0.000 0.414 237 P HA 0.248 nan 4.420 nan 0.000 0.281 237 P C -0.468 176.661 177.300 -0.284 0.000 1.249 237 P CA -0.536 62.098 63.100 -0.777 0.000 0.810 237 P CB 1.114 32.330 31.700 -0.806 0.000 1.008 238 K N 0.506 120.745 120.400 -0.268 0.000 2.296 238 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 238 K C 1.034 177.601 176.600 -0.054 0.000 1.048 238 K CA 0.633 56.857 56.287 -0.106 0.000 0.966 238 K CB 0.046 32.495 32.500 -0.085 0.000 0.754 238 K HN 0.517 nan 8.250 nan 0.000 0.466 239 A N 0.697 123.475 122.820 -0.069 0.000 2.281 239 A HA 0.199 4.519 4.320 -0.000 0.000 0.329 239 A C -0.989 176.636 177.584 0.068 0.000 1.122 239 A CA -0.553 51.489 52.037 0.008 0.000 0.850 239 A CB 0.249 19.250 19.000 0.001 0.000 1.207 239 A HN 0.305 nan 8.150 nan 0.000 0.495 240 H N 0.464 119.532 119.070 -0.003 0.000 2.955 240 H HA 0.424 4.980 4.556 -0.000 0.000 0.290 240 H C -1.201 174.129 175.328 0.002 0.000 1.047 240 H CA 0.042 56.102 56.048 0.021 0.000 1.484 240 H CB 0.232 30.022 29.762 0.046 0.000 1.501 240 H HN 0.275 nan 8.280 nan 0.000 0.521 241 V N 7.901 127.824 119.914 0.015 0.000 2.577 241 V HA 0.033 4.153 4.120 -0.000 0.000 0.303 241 V C 0.817 176.875 176.094 -0.060 0.000 1.042 241 V CA -0.622 61.630 62.300 -0.080 0.000 0.872 241 V CB 1.920 33.725 31.823 -0.031 0.000 0.998 241 V HN 0.809 nan 8.190 nan 0.000 0.423 242 L N 2.858 123.987 121.223 -0.157 0.000 2.168 242 L HA 0.294 4.634 4.340 -0.000 0.000 0.203 242 L C 0.955 177.742 176.870 -0.139 0.000 1.078 242 L CA 1.033 55.799 54.840 -0.123 0.000 0.780 242 L CB 0.007 41.936 42.059 -0.216 0.000 0.939 242 L HN 0.584 nan 8.230 nan 0.000 0.451 243 R N -1.250 119.152 120.500 -0.163 0.000 2.836 243 R HA 0.278 4.618 4.340 -0.000 0.000 0.269 243 R C 0.609 176.830 176.300 -0.132 0.000 1.010 243 R CA -0.678 55.303 56.100 -0.197 0.000 0.930 243 R CB 2.143 32.266 30.300 -0.296 0.000 1.218 243 R HN -0.146 nan 8.270 nan 0.000 0.473 244 I N 1.213 121.679 120.570 -0.174 0.000 2.423 244 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 244 I C 1.829 177.884 176.117 -0.102 0.000 1.151 244 I CA 1.876 63.056 61.300 -0.199 0.000 1.421 244 I CB 0.132 37.892 38.000 -0.401 0.000 1.079 244 I HN 0.791 nan 8.210 nan 0.000 0.431 245 T N -3.227 111.286 114.554 -0.068 0.000 3.072 245 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 245 T C 1.163 175.844 174.700 -0.031 0.000 1.127 245 T CA 0.745 62.830 62.100 -0.025 0.000 1.107 245 T CB -0.284 68.601 68.868 0.029 0.000 0.910 245 T HN 0.263 nan 8.240 nan 0.000 0.513 246 D N 0.847 121.216 120.400 -0.051 0.000 2.349 246 D HA 0.258 4.898 4.640 -0.000 0.000 0.214 246 D C 0.456 176.731 176.300 -0.041 0.000 1.063 246 D CA -0.076 53.893 54.000 -0.052 0.000 0.847 246 D CB 0.040 40.792 40.800 -0.079 0.000 0.933 246 D HN 0.439 nan 8.370 nan 0.000 0.513 247 L N 1.613 122.822 121.223 -0.023 0.000 2.456 247 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 247 L C 1.400 178.258 176.870 -0.020 0.000 1.189 247 L CA -0.139 54.699 54.840 -0.004 0.000 0.846 247 L CB 0.439 42.535 42.059 0.061 0.000 1.111 247 L HN -0.016 nan 8.230 nan 0.000 0.475 248 T N -2.239 112.288 114.554 -0.045 0.000 2.766 248 T HA 0.057 4.407 4.350 -0.000 0.000 0.295 248 T C 0.740 175.419 174.700 -0.035 0.000 1.024 248 T CA -0.748 61.323 62.100 -0.049 0.000 1.018 248 T CB 0.948 69.769 68.868 -0.078 0.000 1.002 248 T HN 0.512 nan 8.240 nan 0.000 0.532 249 D N 0.773 121.157 120.400 -0.026 0.000 2.144 249 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 249 D C 2.288 178.583 176.300 -0.008 0.000 0.984 249 D CA 1.632 55.624 54.000 -0.013 0.000 0.834 249 D CB -0.725 40.070 40.800 -0.009 0.000 0.955 249 D HN 0.732 nan 8.370 nan 0.000 0.465 250 A N 0.442 123.243 122.820 -0.032 0.000 1.898 250 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 250 A C 2.110 179.655 177.584 -0.065 0.000 1.181 250 A CA 1.249 53.270 52.037 -0.027 0.000 0.620 250 A CB -0.540 18.433 19.000 -0.045 0.000 0.819 250 A HN 0.179 nan 8.150 nan 0.000 0.442 251 Q N -1.040 118.648 119.800 -0.187 0.000 2.119 251 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 251 Q C 2.334 178.507 176.000 0.290 0.000 0.972 251 Q CA 1.502 57.275 55.803 -0.050 0.000 0.847 251 Q CB -0.136 28.539 28.738 -0.106 0.000 0.903 251 Q HN 0.706 nan 8.270 nan 0.000 0.433 252 R N -0.116 120.462 120.500 0.131 0.000 2.062 252 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 252 R C 2.291 178.623 176.300 0.052 0.000 1.136 252 R CA 1.668 57.825 56.100 0.093 0.000 0.948 252 R CB -0.223 30.094 30.300 0.028 0.000 0.845 252 R HN 0.021 nan 8.270 nan 0.000 0.430 253 S N 0.293 116.021 115.700 0.047 0.000 2.399 253 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 253 S C 1.289 175.922 174.600 0.054 0.000 1.022 253 S CA 1.634 59.852 58.200 0.029 0.000 0.983 253 S CB -0.280 62.943 63.200 0.039 0.000 0.803 253 S HN 0.437 nan 8.310 nan 0.000 0.480 254 D N 0.689 121.178 120.400 0.148 0.000 2.149 254 D HA -0.044 4.595 4.640 -0.000 0.000 0.201 254 D C 1.828 178.158 176.300 0.050 0.000 0.972 254 D CA 0.428 54.561 54.000 0.221 0.000 0.835 254 D CB -0.186 40.904 40.800 0.483 0.000 0.966 254 D HN 0.250 nan 8.370 nan 0.000 0.476 255 L N 0.460 121.608 121.223 -0.125 0.000 2.083 255 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 255 L C 2.062 178.727 176.870 -0.341 0.000 1.083 255 L CA 2.078 56.483 54.840 -0.726 0.000 0.752 255 L CB -1.001 40.651 42.059 -0.678 0.000 0.899 255 L HN 0.037 nan 8.230 nan 0.000 0.433 256 A N -0.620 122.100 122.820 -0.167 0.000 1.933 256 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 256 A C 2.246 179.769 177.584 -0.101 0.000 1.175 256 A CA 1.918 53.879 52.037 -0.127 0.000 0.628 256 A CB -0.957 17.983 19.000 -0.101 0.000 0.814 256 A HN 0.501 nan 8.150 nan 0.000 0.444 257 L N -0.346 120.834 121.223 -0.073 0.000 2.027 257 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 257 L C 2.708 179.541 176.870 -0.062 0.000 1.074 257 L CA 2.146 56.960 54.840 -0.043 0.000 0.745 257 L CB -0.808 41.254 42.059 0.005 0.000 0.898 257 L HN 0.329 nan 8.230 nan 0.000 0.433 258 A N -0.603 122.163 122.820 -0.090 0.000 1.902 258 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 258 A C 2.282 179.792 177.584 -0.124 0.000 1.181 258 A CA 2.016 53.997 52.037 -0.094 0.000 0.623 258 A CB -0.911 18.030 19.000 -0.100 0.000 0.818 258 A HN 0.499 nan 8.150 nan 0.000 0.443 259 L N -0.918 120.228 121.223 -0.127 0.000 2.056 259 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 259 L C 2.650 179.481 176.870 -0.065 0.000 1.078 259 L CA 1.890 56.691 54.840 -0.066 0.000 0.749 259 L CB -0.357 41.707 42.059 0.008 0.000 0.901 259 L HN 0.443 nan 8.230 nan 0.000 0.433 260 K N 0.378 120.737 120.400 -0.068 0.000 2.057 260 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 260 K C 2.129 178.693 176.600 -0.060 0.000 1.049 260 K CA 1.362 57.616 56.287 -0.055 0.000 0.931 260 K CB 0.129 32.596 32.500 -0.056 0.000 0.714 260 K HN 0.180 nan 8.250 nan 0.000 0.440 261 K N 0.387 120.740 120.400 -0.079 0.000 2.025 261 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 261 K C 2.076 178.580 176.600 -0.160 0.000 1.049 261 K CA 1.090 57.319 56.287 -0.096 0.000 0.933 261 K CB -0.226 32.222 32.500 -0.087 0.000 0.714 261 K HN 0.052 nan 8.250 nan 0.000 0.438 262 L N 1.588 122.678 121.223 -0.220 0.000 1.989 262 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 262 L C 2.340 178.974 176.870 -0.394 0.000 1.071 262 L CA 2.397 57.001 54.840 -0.395 0.000 0.749 262 L CB -1.176 40.580 42.059 -0.504 0.000 0.890 262 L HN 0.371 nan 8.230 nan 0.000 0.431 263 T N -4.454 109.996 114.554 -0.173 0.000 2.915 263 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 263 T C 1.919 176.674 174.700 0.091 0.000 1.071 263 T CA 1.370 63.515 62.100 0.074 0.000 1.132 263 T CB -0.654 68.341 68.868 0.211 0.000 0.878 263 T HN 0.337 nan 8.240 nan 0.000 0.479 264 S N 1.173 116.881 115.700 0.012 0.000 2.387 264 S HA 0.076 4.546 4.470 -0.000 0.000 0.226 264 S C 2.248 176.813 174.600 -0.058 0.000 1.026 264 S CA 0.499 58.727 58.200 0.047 0.000 0.972 264 S CB -0.215 63.000 63.200 0.025 0.000 0.814 264 S HN 0.510 nan 8.310 nan 0.000 0.477 265 R N -0.204 120.197 120.500 -0.165 0.000 2.081 265 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 265 R C 2.010 178.124 176.300 -0.311 0.000 1.131 265 R CA 1.326 57.274 56.100 -0.253 0.000 0.960 265 R CB -0.391 29.712 30.300 -0.329 0.000 0.856 265 R HN 0.360 nan 8.270 nan 0.000 0.436 266 Y N 1.214 121.286 120.300 -0.380 0.000 2.145 266 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 266 Y C 1.963 177.517 175.900 -0.577 0.000 1.145 266 Y CA 1.245 58.925 58.100 -0.698 0.000 1.148 266 Y CB -0.509 37.699 38.460 -0.420 0.000 0.981 266 Y HN 0.037 nan 8.280 nan 0.000 0.507 267 D N -0.806 119.611 120.400 0.029 0.000 2.219 267 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 267 D C 1.650 177.990 176.300 0.065 0.000 0.970 267 D CA 0.830 54.922 54.000 0.153 0.000 0.851 267 D CB -0.256 40.701 40.800 0.262 0.000 0.943 267 D HN 0.239 nan 8.370 nan 0.000 0.488 268 N N 0.169 118.830 118.700 -0.065 0.000 2.457 268 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 268 N C 1.685 177.042 175.510 -0.255 0.000 1.050 268 N CA 0.012 52.999 53.050 -0.104 0.000 0.906 268 N CB -0.052 38.377 38.487 -0.095 0.000 0.968 268 N HN 0.169 nan 8.380 nan 0.000 0.445 269 L N -0.200 120.770 121.223 -0.423 0.000 2.013 269 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 269 L C 0.697 177.105 176.870 -0.770 0.000 1.073 269 L CA 1.856 56.255 54.840 -0.736 0.000 0.753 269 L CB -0.261 41.112 42.059 -1.143 0.000 0.890 269 L HN 0.010 nan 8.230 nan 0.000 0.432 270 F N -1.185 118.691 119.950 -0.123 0.000 2.724 270 F HA 0.306 4.833 4.527 -0.000 0.000 0.310 270 F C 0.459 176.180 175.800 -0.131 0.000 1.107 270 F CA -0.828 57.131 58.000 -0.069 0.000 1.218 270 F CB -0.115 38.901 39.000 0.027 0.000 1.042 270 F HN -0.035 nan 8.300 nan 0.000 0.540 271 Q N 0.595 120.315 119.800 -0.133 0.000 2.452 271 Q HA -0.224 4.116 4.340 -0.000 0.000 0.318 271 Q C -0.245 175.531 176.000 -0.374 0.000 1.386 271 Q CA 1.047 56.541 55.803 -0.516 0.000 0.872 271 Q CB -2.164 26.233 28.738 -0.568 0.000 1.151 271 Q HN 0.638 nan 8.270 nan 0.000 0.417 272 C N -3.983 115.351 119.300 0.057 0.000 3.306 272 C HA 0.680 5.140 4.460 -0.000 0.000 0.335 272 C C 0.512 175.740 174.990 0.397 0.000 1.382 272 C CA -0.628 58.538 59.018 0.248 0.000 1.254 272 C CB 2.150 29.995 27.740 0.176 0.000 1.555 272 C HN 0.426 nan 8.230 nan 0.000 0.463 273 S N 0.758 116.663 115.700 0.343 0.000 2.443 273 S HA 0.417 4.887 4.470 -0.000 0.000 0.284 273 S C -0.599 174.173 174.600 0.286 0.000 1.206 273 S CA -0.157 58.225 58.200 0.303 0.000 1.074 273 S CB -0.584 62.731 63.200 0.192 0.000 0.963 273 S HN 0.658 nan 8.310 nan 0.000 0.501 274 F N 8.892 128.925 119.950 0.140 0.000 2.445 274 F HA 0.425 4.952 4.527 0.000 0.000 0.359 274 F C -1.815 173.974 175.800 -0.018 0.000 1.101 274 F CA -2.101 55.954 58.000 0.091 0.000 1.177 274 F CB 0.810 39.887 39.000 0.128 0.000 1.110 274 F HN 0.427 nan 8.300 nan 0.000 0.522 275 P HA 0.298 nan 4.420 nan 0.000 0.279 275 P C -1.766 175.294 177.300 -0.401 0.000 1.252 275 P CA 0.061 62.932 63.100 -0.382 0.000 0.811 275 P CB 1.635 33.151 31.700 -0.307 0.000 1.035 276 Y N -3.450 116.720 120.300 -0.216 0.000 2.851 276 Y HA 0.583 5.133 4.550 -0.000 0.000 0.359 276 Y C -1.691 174.130 175.900 -0.132 0.000 1.231 276 Y CA -1.218 56.754 58.100 -0.213 0.000 1.106 276 Y CB -0.263 38.130 38.460 -0.111 0.000 1.409 276 Y HN 0.249 nan 8.280 nan 0.000 0.454 277 S N 1.604 117.449 115.700 0.241 0.000 2.500 277 S HA 0.844 5.314 4.470 -0.000 0.000 0.301 277 S C -0.984 173.668 174.600 0.087 0.000 1.092 277 S CA -0.602 57.692 58.200 0.157 0.000 1.030 277 S CB 1.086 64.309 63.200 0.037 0.000 1.031 277 S HN 0.860 nan 8.310 nan 0.000 0.483 278 M N 1.586 121.150 119.600 -0.059 0.000 2.531 278 M HA 0.968 5.448 4.480 -0.000 0.000 0.286 278 M C -0.507 175.540 176.300 -0.422 0.000 1.232 278 M CA -0.429 54.520 55.300 -0.585 0.000 0.877 278 M CB 1.514 33.299 32.600 -1.358 0.000 1.726 278 M HN 0.573 nan 8.290 nan 0.000 0.463 279 G N 0.526 108.964 108.800 -0.603 0.000 2.673 279 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 279 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 279 G C -2.651 171.852 174.900 -0.661 0.000 1.450 279 G CA -0.825 44.025 45.100 -0.416 0.000 0.837 279 G HN 0.791 nan 8.290 nan 0.000 0.505 280 W N 0.067 121.157 121.300 -0.350 0.000 2.469 280 W HA 0.643 5.302 4.660 -0.000 0.000 0.320 280 W C 0.172 176.582 176.519 -0.182 0.000 1.086 280 W CA -0.371 56.769 57.345 -0.341 0.000 1.211 280 W CB 1.462 30.698 29.460 -0.374 0.000 1.298 280 W HN 0.422 nan 8.180 nan 0.000 0.525 281 H N 1.452 120.535 119.070 0.021 0.000 2.646 281 H HA 0.577 5.133 4.556 -0.000 0.000 0.328 281 H C 0.311 175.644 175.328 0.009 0.000 0.998 281 H CA -0.757 55.335 56.048 0.074 0.000 1.225 281 H CB 1.368 31.197 29.762 0.112 0.000 1.457 281 H HN 0.630 nan 8.280 nan 0.000 0.505 282 G N 1.097 109.808 108.800 -0.149 0.000 2.730 282 G HA2 0.564 4.524 3.960 -0.000 0.000 0.289 282 G HA3 0.564 4.524 3.960 -0.000 0.000 0.289 282 G C -0.799 173.441 174.900 -1.101 0.000 1.341 282 G CA -0.690 44.181 45.100 -0.382 0.000 0.932 282 G HN 0.712 nan 8.290 nan 0.000 0.481 283 A N 1.047 123.218 122.820 -1.081 0.000 2.531 283 A HA 0.542 4.862 4.320 -0.000 0.000 0.236 283 A C -1.778 175.229 177.584 -0.961 0.000 1.062 283 A CA -0.459 50.747 52.037 -1.385 0.000 0.760 283 A CB -0.224 18.313 19.000 -0.772 0.000 0.995 283 A HN 0.447 nan 8.150 nan 0.000 0.501 284 P HA 0.244 nan 4.420 nan 0.000 0.276 284 P C -0.724 176.361 177.300 -0.358 0.000 1.252 284 P CA -0.186 62.772 63.100 -0.236 0.000 0.802 284 P CB 0.371 32.154 31.700 0.138 0.000 1.035 285 F N 1.151 121.076 119.950 -0.042 0.000 2.560 285 F HA 0.233 4.760 4.527 -0.000 0.000 0.338 285 F C 1.491 177.299 175.800 0.013 0.000 1.201 285 F CA -0.095 57.882 58.000 -0.038 0.000 1.291 285 F CB -0.867 38.105 39.000 -0.047 0.000 1.627 285 F HN 0.332 nan 8.300 nan 0.000 0.588 286 N N -0.581 118.188 118.700 0.115 0.000 2.204 286 N HA 0.236 4.976 4.740 -0.000 0.000 0.219 286 N C 1.446 177.010 175.510 0.091 0.000 1.151 286 N CA 0.300 53.421 53.050 0.119 0.000 0.867 286 N CB 0.639 39.200 38.487 0.124 0.000 1.043 286 N HN 0.458 nan 8.380 nan 0.000 0.516 287 G N 0.455 109.301 108.800 0.076 0.000 2.189 287 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 287 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 287 G C -0.107 174.826 174.900 0.055 0.000 0.975 287 G CA 0.517 45.653 45.100 0.061 0.000 0.644 287 G HN 0.544 nan 8.290 nan 0.000 0.537 288 E N -0.158 120.080 120.200 0.062 0.000 2.292 288 E HA 0.522 4.872 4.350 -0.000 0.000 0.258 288 E C 0.134 176.777 176.600 0.070 0.000 1.115 288 E CA -0.720 55.728 56.400 0.079 0.000 0.929 288 E CB 0.583 30.354 29.700 0.118 0.000 1.161 288 E HN 0.213 nan 8.360 nan 0.000 0.453 289 E N 0.941 121.198 120.200 0.095 0.000 2.257 289 E HA 0.026 4.376 4.350 -0.000 0.000 0.278 289 E C -0.583 176.091 176.600 0.124 0.000 1.049 289 E CA 0.206 56.656 56.400 0.085 0.000 0.876 289 E CB 0.235 29.996 29.700 0.103 0.000 1.035 289 E HN 0.281 nan 8.360 nan 0.000 0.419 290 N N 4.318 123.026 118.700 0.013 0.000 2.401 290 N HA 0.011 4.751 4.740 -0.000 0.000 0.264 290 N C 0.226 175.592 175.510 -0.239 0.000 1.238 290 N CA -0.114 52.870 53.050 -0.109 0.000 0.889 290 N CB 0.652 39.056 38.487 -0.138 0.000 1.196 290 N HN 0.513 nan 8.380 nan 0.000 0.511 291 Q N 0.326 120.033 119.800 -0.154 0.000 2.234 291 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 291 Q C 1.518 177.311 176.000 -0.344 0.000 0.980 291 Q CA 1.197 56.888 55.803 -0.187 0.000 0.869 291 Q CB -0.165 28.445 28.738 -0.213 0.000 0.912 291 Q HN 0.689 nan 8.270 nan 0.000 0.436 292 H N -3.234 115.557 119.070 -0.464 0.000 2.521 292 H HA -0.064 4.492 4.556 -0.000 0.000 0.286 292 H C 0.064 175.356 175.328 -0.060 0.000 1.034 292 H CA -0.019 55.796 56.048 -0.388 0.000 1.278 292 H CB -0.604 29.032 29.762 -0.209 0.000 1.386 292 H HN 0.103 nan 8.280 nan 0.000 0.567 293 W N 1.906 123.003 121.300 -0.339 0.000 2.215 293 W HA 0.329 4.989 4.660 -0.000 0.000 0.342 293 W C 0.080 176.688 176.519 0.149 0.000 1.237 293 W CA -0.267 57.036 57.345 -0.071 0.000 1.283 293 W CB 1.004 30.369 29.460 -0.159 0.000 1.131 293 W HN 0.072 nan 8.180 nan 0.000 0.606 294 Q N 2.488 122.594 119.800 0.510 0.000 2.269 294 Q HA 0.356 4.696 4.340 -0.000 0.000 0.263 294 Q C -1.499 174.867 176.000 0.610 0.000 0.983 294 Q CA -0.866 55.214 55.803 0.461 0.000 0.777 294 Q CB 1.377 30.292 28.738 0.296 0.000 1.273 294 Q HN 0.449 nan 8.270 nan 0.000 0.440 295 L N 5.582 127.073 121.223 0.447 0.000 2.490 295 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 295 L C -0.905 176.297 176.870 0.554 0.000 1.201 295 L CA 0.915 56.012 54.840 0.429 0.000 0.869 295 L CB 0.203 42.427 42.059 0.275 0.000 1.123 295 L HN 0.848 nan 8.230 nan 0.000 0.484 296 H N 3.017 122.362 119.070 0.459 0.000 3.003 296 H HA 0.786 5.341 4.556 -0.000 0.000 0.327 296 H C -1.828 173.489 175.328 -0.018 0.000 1.353 296 H CA -0.771 55.441 56.048 0.274 0.000 1.142 296 H CB 0.875 30.711 29.762 0.122 0.000 1.864 296 H HN 0.808 nan 8.280 nan 0.000 0.529 297 A N 1.883 124.508 122.820 -0.324 0.000 2.386 297 A HA 0.535 4.855 4.320 -0.000 0.000 0.311 297 A C -1.162 176.075 177.584 -0.578 0.000 1.068 297 A CA -0.763 50.756 52.037 -0.863 0.000 0.743 297 A CB 1.433 19.479 19.000 -1.590 0.000 1.258 297 A HN 0.741 nan 8.150 nan 0.000 0.429 298 H N 0.466 119.225 119.070 -0.518 0.000 2.492 298 H HA 0.576 5.132 4.556 -0.000 0.000 0.345 298 H C -1.664 173.219 175.328 -0.740 0.000 1.136 298 H CA -0.163 55.596 56.048 -0.483 0.000 1.202 298 H CB 1.564 30.918 29.762 -0.680 0.000 1.524 298 H HN 0.511 nan 8.280 nan 0.000 0.506 299 F N 1.857 121.517 119.950 -0.483 0.000 2.507 299 F HA 0.234 4.761 4.527 0.000 0.000 0.328 299 F C -0.819 174.754 175.800 -0.378 0.000 1.136 299 F CA -0.708 57.038 58.000 -0.424 0.000 0.930 299 F CB 1.063 39.938 39.000 -0.209 0.000 1.166 299 F HN 0.371 nan 8.300 nan 0.000 0.436 300 Y N 3.942 124.239 120.300 -0.004 0.000 2.555 300 Y HA 0.445 4.995 4.550 -0.000 0.000 0.326 300 Y C -2.618 173.051 175.900 -0.386 0.000 0.984 300 Y CA -3.478 54.480 58.100 -0.236 0.000 1.298 300 Y CB 0.906 39.075 38.460 -0.485 0.000 1.094 300 Y HN 0.269 nan 8.280 nan 0.000 0.500 301 P HA 0.316 nan 4.420 nan 0.000 0.298 301 P C -2.250 174.917 177.300 -0.222 0.000 1.314 301 P CA -2.226 60.742 63.100 -0.221 0.000 0.854 301 P CB 2.328 33.926 31.700 -0.169 0.000 1.019 302 P HA -0.006 nan 4.420 nan 0.000 0.224 302 P C 0.457 177.778 177.300 0.035 0.000 1.157 302 P CA 0.659 63.683 63.100 -0.127 0.000 0.799 302 P CB 0.463 32.008 31.700 -0.258 0.000 0.809 303 L N 0.335 121.508 121.223 -0.084 0.000 2.514 303 L HA -0.030 4.310 4.340 -0.000 0.000 0.280 303 L C 1.797 178.891 176.870 0.374 0.000 1.223 303 L CA 0.052 54.928 54.840 0.060 0.000 0.864 303 L CB 0.305 42.363 42.059 -0.003 0.000 1.118 303 L HN -0.022 nan 8.230 nan 0.000 0.494 304 L N 2.443 123.843 121.223 0.296 0.000 2.658 304 L HA 0.226 4.566 4.340 -0.000 0.000 0.201 304 L C 1.850 178.979 176.870 0.431 0.000 1.050 304 L CA 0.798 55.894 54.840 0.426 0.000 0.893 304 L CB -0.095 42.110 42.059 0.243 0.000 1.503 304 L HN 0.530 nan 8.230 nan 0.000 0.485 305 R N -0.621 119.964 120.500 0.143 0.000 2.344 305 R HA 0.370 4.710 4.340 -0.000 0.000 0.209 305 R C -0.168 176.019 176.300 -0.189 0.000 0.886 305 R CA 0.711 56.870 56.100 0.097 0.000 1.040 305 R CB 0.575 30.926 30.300 0.084 0.000 1.114 305 R HN 0.581 nan 8.270 nan 0.000 0.547 306 S N -3.021 112.314 115.700 -0.609 0.000 2.655 306 S HA 0.341 4.811 4.470 -0.000 0.000 0.266 306 S C 0.251 174.300 174.600 -0.919 0.000 1.149 306 S CA -0.330 57.364 58.200 -0.843 0.000 0.818 306 S CB 0.904 63.932 63.200 -0.286 0.000 1.130 306 S HN -0.032 nan 8.310 nan 0.000 0.476 307 A N 0.571 123.057 122.820 -0.557 0.000 2.125 307 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 307 A C 1.858 179.344 177.584 -0.162 0.000 1.156 307 A CA 2.211 54.109 52.037 -0.232 0.000 0.671 307 A CB -1.343 17.630 19.000 -0.044 0.000 0.794 307 A HN 1.546 nan 8.150 nan 0.000 0.459 308 T N -5.002 109.451 114.554 -0.168 0.000 2.959 308 T HA 0.323 4.673 4.350 -0.000 0.000 0.254 308 T C 0.211 174.868 174.700 -0.072 0.000 1.003 308 T CA 0.161 62.206 62.100 -0.092 0.000 0.950 308 T CB -0.040 68.796 68.868 -0.053 0.000 1.090 308 T HN -0.058 nan 8.240 nan 0.000 0.503 309 V N 4.098 123.950 119.914 -0.104 0.000 2.368 309 V HA 0.506 4.626 4.120 -0.000 0.000 0.266 309 V C 0.346 176.430 176.094 -0.017 0.000 1.045 309 V CA -0.960 61.324 62.300 -0.028 0.000 0.899 309 V CB 0.168 31.981 31.823 -0.016 0.000 1.006 309 V HN 0.591 nan 8.190 nan 0.000 0.470 310 R N 4.222 124.734 120.500 0.020 0.000 2.875 310 R HA 0.672 5.012 4.340 -0.000 0.000 0.251 310 R C -0.423 175.912 176.300 0.058 0.000 1.123 310 R CA -1.034 55.052 56.100 -0.022 0.000 1.064 310 R CB 1.634 31.811 30.300 -0.206 0.000 1.205 310 R HN 0.389 nan 8.270 nan 0.000 0.503 311 K N 1.426 121.867 120.400 0.068 0.000 2.183 311 K HA 0.240 4.560 4.320 -0.000 0.000 0.274 311 K C -1.484 175.153 176.600 0.062 0.000 1.009 311 K CA -0.480 55.901 56.287 0.157 0.000 0.888 311 K CB 0.710 33.329 32.500 0.199 0.000 1.078 311 K HN 0.467 nan 8.250 nan 0.000 0.459 312 F N 3.859 123.865 119.950 0.093 0.000 2.402 312 F HA 0.346 4.873 4.527 -0.000 0.000 0.355 312 F C 0.677 176.482 175.800 0.010 0.000 1.123 312 F CA -0.599 57.452 58.000 0.084 0.000 1.021 312 F CB 1.483 40.511 39.000 0.048 0.000 1.160 312 F HN 0.339 nan 8.300 nan 0.000 0.451 313 M N 6.189 125.850 119.600 0.102 0.000 3.213 313 M HA 0.293 4.773 4.480 -0.000 0.000 0.275 313 M C -0.604 175.713 176.300 0.028 0.000 1.424 313 M CA -0.227 55.028 55.300 -0.075 0.000 1.561 313 M CB -0.423 31.970 32.600 -0.345 0.000 1.109 313 M HN 0.511 nan 8.290 nan 0.000 0.552 314 V N -0.368 119.588 119.914 0.069 0.000 3.165 314 V HA 0.964 5.084 4.120 -0.000 0.000 0.307 314 V C 0.924 177.044 176.094 0.043 0.000 1.281 314 V CA -0.072 62.264 62.300 0.061 0.000 1.056 314 V CB 0.493 32.373 31.823 0.095 0.000 1.178 314 V HN 0.733 nan 8.190 nan 0.000 0.475 315 G N -0.097 108.723 108.800 0.034 0.000 2.699 315 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.351 315 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.351 315 G C 0.780 175.704 174.900 0.040 0.000 1.191 315 G CA 2.073 47.197 45.100 0.040 0.000 0.953 315 G HN 1.726 nan 8.290 nan 0.000 0.557 316 Y N 2.350 122.636 120.300 -0.024 0.000 2.193 316 Y HA -0.092 4.458 4.550 -0.000 0.000 0.285 316 Y C 3.033 178.912 175.900 -0.035 0.000 1.166 316 Y CA 2.788 60.871 58.100 -0.027 0.000 1.181 316 Y CB -0.211 38.233 38.460 -0.027 0.000 0.976 316 Y HN 0.642 nan 8.280 nan 0.000 0.520 317 E N -0.585 119.634 120.200 0.031 0.000 2.153 317 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 317 E C 2.054 178.574 176.600 -0.133 0.000 0.988 317 E CA 1.463 57.823 56.400 -0.066 0.000 0.811 317 E CB -0.187 29.484 29.700 -0.049 0.000 0.746 317 E HN 0.584 nan 8.360 nan 0.000 0.466 318 M N -0.113 119.425 119.600 -0.102 0.000 2.435 318 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 318 M C 1.482 177.711 176.300 -0.118 0.000 1.104 318 M CA 0.478 55.724 55.300 -0.090 0.000 1.140 318 M CB 0.457 33.030 32.600 -0.046 0.000 1.372 318 M HN 0.068 nan 8.290 nan 0.000 0.456 319 L N -1.219 119.905 121.223 -0.165 0.000 2.513 319 L HA 0.234 4.574 4.340 -0.000 0.000 0.222 319 L C 1.667 178.376 176.870 -0.268 0.000 1.096 319 L CA 0.815 55.550 54.840 -0.175 0.000 0.857 319 L CB -0.732 41.242 42.059 -0.140 0.000 1.026 319 L HN 0.199 nan 8.230 nan 0.000 0.469 320 A N 0.007 122.566 122.820 -0.434 0.000 1.791 320 A HA 0.344 4.664 4.320 -0.000 0.000 0.177 320 A C 0.110 177.491 177.584 -0.338 0.000 1.851 320 A CA 0.290 52.034 52.037 -0.489 0.000 1.130 320 A CB 0.873 19.241 19.000 -1.054 0.000 0.958 320 A HN 0.229 nan 8.150 nan 0.000 0.637 321 E N -0.781 119.184 120.200 -0.392 0.000 2.388 321 E HA 0.412 4.762 4.350 -0.000 0.000 0.281 321 E C -1.372 175.210 176.600 -0.029 0.000 1.046 321 E CA -0.519 55.809 56.400 -0.119 0.000 0.825 321 E CB 0.649 30.346 29.700 -0.005 0.000 1.243 321 E HN 0.065 nan 8.360 nan 0.000 0.438 322 T N 2.343 116.875 114.554 -0.038 0.000 2.940 322 T HA 0.069 4.419 4.350 -0.000 0.000 0.309 322 T C -0.513 174.194 174.700 0.011 0.000 1.056 322 T CA 0.086 62.147 62.100 -0.064 0.000 1.137 322 T CB 0.694 69.471 68.868 -0.151 0.000 0.976 322 T HN 0.358 nan 8.240 nan 0.000 0.547 323 Q N 2.609 122.407 119.800 -0.003 0.000 2.347 323 Q HA 0.424 4.764 4.340 -0.000 0.000 0.271 323 Q C -1.019 174.950 176.000 -0.052 0.000 1.064 323 Q CA -0.893 54.911 55.803 0.002 0.000 0.800 323 Q CB 1.697 30.458 28.738 0.039 0.000 1.304 323 Q HN 0.864 nan 8.270 nan 0.000 0.438 324 R N 1.360 121.825 120.500 -0.058 0.000 2.807 324 R HA 0.556 4.896 4.340 -0.000 0.000 0.276 324 R C -0.823 175.447 176.300 -0.051 0.000 0.979 324 R CA -0.686 55.377 56.100 -0.062 0.000 0.928 324 R CB 1.117 31.374 30.300 -0.072 0.000 1.191 324 R HN 0.332 nan 8.270 nan 0.000 0.471 325 D N 0.423 120.802 120.400 -0.035 0.000 2.431 325 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 325 D C 0.074 176.361 176.300 -0.022 0.000 0.980 325 D CA 0.445 54.432 54.000 -0.021 0.000 0.912 325 D CB 0.264 41.064 40.800 -0.000 0.000 1.056 325 D HN 0.223 nan 8.370 nan 0.000 0.494 326 L N 1.867 123.069 121.223 -0.035 0.000 2.326 326 L HA 0.273 4.613 4.340 -0.000 0.000 0.278 326 L C 0.550 177.383 176.870 -0.060 0.000 1.092 326 L CA -0.216 54.596 54.840 -0.047 0.000 0.810 326 L CB 1.053 43.053 42.059 -0.099 0.000 1.153 326 L HN -0.005 nan 8.230 nan 0.000 0.439 327 T N 1.753 116.286 114.554 -0.035 0.000 2.788 327 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 327 T C 1.251 175.924 174.700 -0.046 0.000 1.007 327 T CA -0.131 61.952 62.100 -0.028 0.000 1.005 327 T CB 0.963 69.841 68.868 0.016 0.000 1.012 327 T HN 0.753 nan 8.240 nan 0.000 0.530 328 A N 0.579 123.373 122.820 -0.044 0.000 1.972 328 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 328 A C 2.175 179.756 177.584 -0.005 0.000 1.169 328 A CA 1.540 53.554 52.037 -0.038 0.000 0.635 328 A CB -0.970 17.995 19.000 -0.058 0.000 0.810 328 A HN 0.911 nan 8.150 nan 0.000 0.446 329 E N 0.020 120.229 120.200 0.015 0.000 2.072 329 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 329 E C 2.205 178.819 176.600 0.024 0.000 0.985 329 E CA 1.473 57.891 56.400 0.030 0.000 0.801 329 E CB -0.266 29.461 29.700 0.046 0.000 0.750 329 E HN 0.749 nan 8.360 nan 0.000 0.452 330 Q N -0.119 119.690 119.800 0.015 0.000 2.123 330 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 330 Q C 2.205 178.231 176.000 0.042 0.000 0.966 330 Q CA 1.161 56.979 55.803 0.025 0.000 0.845 330 Q CB -0.135 28.612 28.738 0.015 0.000 0.907 330 Q HN 0.294 nan 8.270 nan 0.000 0.439 331 A N 1.259 124.077 122.820 -0.004 0.000 1.902 331 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 331 A C 2.312 179.996 177.584 0.166 0.000 1.181 331 A CA 1.584 53.626 52.037 0.008 0.000 0.623 331 A CB -0.772 18.097 19.000 -0.217 0.000 0.818 331 A HN 0.389 nan 8.150 nan 0.000 0.443 332 A N -0.405 122.465 122.820 0.083 0.000 1.933 332 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 332 A C 2.027 179.635 177.584 0.040 0.000 1.175 332 A CA 1.847 53.918 52.037 0.056 0.000 0.628 332 A CB -0.535 18.478 19.000 0.021 0.000 0.814 332 A HN 0.683 nan 8.150 nan 0.000 0.444 333 E N -0.377 119.850 120.200 0.044 0.000 2.110 333 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 333 E C 2.235 178.854 176.600 0.032 0.000 0.988 333 E CA 1.009 57.426 56.400 0.027 0.000 0.804 333 E CB -0.071 29.646 29.700 0.028 0.000 0.745 333 E HN 0.607 nan 8.360 nan 0.000 0.458 334 R N -0.080 120.469 120.500 0.083 0.000 2.092 334 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 334 R C 2.511 178.797 176.300 -0.024 0.000 1.119 334 R CA 0.960 57.102 56.100 0.069 0.000 0.970 334 R CB -0.154 30.272 30.300 0.211 0.000 0.864 334 R HN 0.243 nan 8.270 nan 0.000 0.440 335 L N 0.073 121.294 121.223 -0.004 0.000 2.156 335 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 335 L C 2.385 179.179 176.870 -0.126 0.000 1.095 335 L CA 1.188 55.953 54.840 -0.125 0.000 0.770 335 L CB -0.159 41.835 42.059 -0.108 0.000 0.914 335 L HN 0.111 nan 8.230 nan 0.000 0.439 336 R N -0.450 120.005 120.500 -0.075 0.000 2.189 336 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 336 R C 2.229 178.487 176.300 -0.069 0.000 1.074 336 R CA 0.891 56.947 56.100 -0.073 0.000 0.991 336 R CB -0.216 30.056 30.300 -0.047 0.000 0.883 336 R HN 0.290 nan 8.270 nan 0.000 0.457 337 A N 1.126 123.907 122.820 -0.065 0.000 2.119 337 A HA -0.008 4.311 4.320 -0.000 0.000 0.217 337 A C 1.279 178.816 177.584 -0.077 0.000 1.153 337 A CA 0.583 52.585 52.037 -0.060 0.000 0.692 337 A CB -0.263 18.709 19.000 -0.047 0.000 0.799 337 A HN 0.155 nan 8.150 nan 0.000 0.458 338 V N -3.152 116.696 119.914 -0.109 0.000 3.336 338 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 338 V C 0.580 176.616 176.094 -0.095 0.000 1.088 338 V CA -0.369 61.862 62.300 -0.115 0.000 1.033 338 V CB 0.967 32.688 31.823 -0.171 0.000 1.181 338 V HN 0.184 nan 8.190 nan 0.000 0.449 339 S N 0.279 115.931 115.700 -0.080 0.000 2.617 339 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 339 S C 0.456 175.013 174.600 -0.072 0.000 1.292 339 S CA 0.172 58.335 58.200 -0.061 0.000 1.010 339 S CB 0.774 63.953 63.200 -0.036 0.000 0.944 339 S HN 1.108 nan 8.310 nan 0.000 0.536 340 D N 1.970 122.334 120.400 -0.061 0.000 2.368 340 D HA 0.175 4.815 4.640 -0.000 0.000 0.218 340 D C -0.025 176.253 176.300 -0.036 0.000 1.112 340 D CA 0.006 53.966 54.000 -0.067 0.000 0.834 340 D CB -0.381 40.373 40.800 -0.076 0.000 0.953 340 D HN 0.403 nan 8.370 nan 0.000 0.505 341 I N 1.014 121.574 120.570 -0.017 0.000 2.362 341 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 341 I C -0.090 176.049 176.117 0.036 0.000 0.994 341 I CA -1.183 60.122 61.300 0.009 0.000 1.158 341 I CB 1.234 39.239 38.000 0.008 0.000 1.315 341 I HN -0.052 nan 8.210 nan 0.000 0.451 342 H N 5.855 124.890 119.070 -0.059 0.000 3.094 342 H HA -0.096 4.460 4.556 -0.000 0.000 0.320 342 H C 1.014 176.285 175.328 -0.096 0.000 1.000 342 H CA 0.343 56.328 56.048 -0.106 0.000 1.413 342 H CB 0.584 30.226 29.762 -0.200 0.000 1.405 342 H HN 0.517 nan 8.280 nan 0.000 0.586 343 F N 2.915 122.685 119.950 -0.299 0.000 2.147 343 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 343 F C 2.090 177.929 175.800 0.064 0.000 1.084 343 F CA 1.350 59.274 58.000 -0.128 0.000 1.268 343 F CB -0.380 38.504 39.000 -0.194 0.000 1.009 343 F HN 0.421 nan 8.300 nan 0.000 0.486 344 R N 0.378 120.807 120.500 -0.119 0.000 2.193 344 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 344 R C 1.884 178.205 176.300 0.036 0.000 1.055 344 R CA 1.239 57.346 56.100 0.011 0.000 0.995 344 R CB -0.206 30.026 30.300 -0.113 0.000 0.893 344 R HN 0.523 nan 8.270 nan 0.000 0.459 345 E N -0.118 120.111 120.200 0.048 0.000 2.340 345 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 345 E C 0.350 176.968 176.600 0.030 0.000 0.996 345 E CA 0.233 56.642 56.400 0.015 0.000 0.869 345 E CB 0.482 30.180 29.700 -0.002 0.000 0.835 345 E HN 0.133 nan 8.360 nan 0.000 0.493 346 S N -0.260 115.472 115.700 0.053 0.000 2.616 346 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 346 S C 0.592 175.226 174.600 0.056 0.000 1.234 346 S CA -0.568 57.660 58.200 0.047 0.000 1.028 346 S CB 1.719 64.950 63.200 0.051 0.000 0.988 346 S HN 0.071 nan 8.310 nan 0.000 0.522 347 G N 1.496 110.320 108.800 0.041 0.000 3.860 347 G HA2 0.522 4.482 3.960 -0.000 0.000 0.269 347 G HA3 0.522 4.482 3.960 -0.000 0.000 0.269 347 G C -0.394 174.532 174.900 0.042 0.000 1.112 347 G CA -0.410 44.715 45.100 0.042 0.000 1.674 347 G HN 0.646 nan 8.290 nan 0.000 0.628 348 V N 0.000 119.948 119.914 0.057 0.000 2.409 348 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 348 V CA 0.000 62.328 62.300 0.046 0.000 1.235 348 V CB 0.000 31.845 31.823 0.037 0.000 1.184 348 V HN 0.000 nan 8.190 nan 0.000 0.556