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 6tli_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 1 I CB 0.000 37.766 38.000 -0.390 0.000 1.214 2 T N 3.298 117.829 114.554 -0.038 0.000 2.744 2 T HA 0.808 5.157 4.350 -0.000 0.000 0.291 2 T C 0.079 174.772 174.700 -0.012 0.000 0.957 2 T CA -0.118 61.977 62.100 -0.008 0.000 1.002 2 T CB 1.290 70.155 68.868 -0.004 0.000 0.919 2 T HN 0.953 nan 8.240 nan 0.000 0.468 3 G N 1.789 110.597 108.800 0.013 0.000 2.435 3 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 3 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 3 G C -1.276 173.665 174.900 0.069 0.000 1.240 3 G CA -0.707 44.408 45.100 0.025 0.000 0.872 3 G HN 0.555 nan 8.290 nan 0.000 0.480 4 T N 1.433 116.061 114.554 0.122 0.000 2.771 4 T HA 0.602 4.951 4.350 -0.000 0.000 0.281 4 T C 0.227 175.022 174.700 0.158 0.000 0.982 4 T CA -0.106 62.079 62.100 0.142 0.000 0.978 4 T CB 1.291 70.277 68.868 0.196 0.000 0.930 4 T HN 0.500 nan 8.240 nan 0.000 0.447 5 S N 2.630 118.397 115.700 0.113 0.000 2.549 5 S HA 0.521 4.991 4.470 -0.000 0.000 0.279 5 S C 0.546 175.223 174.600 0.127 0.000 1.321 5 S CA -0.405 57.859 58.200 0.107 0.000 1.054 5 S CB 0.948 64.183 63.200 0.059 0.000 0.899 5 S HN 0.821 nan 8.310 nan 0.000 0.497 6 T N 1.466 116.111 114.554 0.153 0.000 2.645 6 T HA 0.600 4.950 4.350 -0.000 0.000 0.300 6 T C -1.754 173.020 174.700 0.122 0.000 1.210 6 T CA -0.498 61.690 62.100 0.147 0.000 1.034 6 T CB 0.895 69.892 68.868 0.214 0.000 1.537 6 T HN 0.303 nan 8.240 nan 0.000 0.492 7 V N 1.204 121.174 119.914 0.093 0.000 2.588 7 V HA 0.817 4.937 4.120 -0.000 0.000 0.304 7 V C 0.675 176.798 176.094 0.048 0.000 1.042 7 V CA -0.251 62.089 62.300 0.067 0.000 0.877 7 V CB 1.343 33.194 31.823 0.047 0.000 0.996 7 V HN 1.126 nan 8.190 nan 0.000 0.425 8 G N 1.849 110.683 108.800 0.056 0.000 2.788 8 G HA2 0.757 4.717 3.960 -0.000 0.000 0.293 8 G HA3 0.757 4.717 3.960 -0.000 0.000 0.293 8 G C -1.525 173.399 174.900 0.039 0.000 1.305 8 G CA -0.765 44.374 45.100 0.065 0.000 1.005 8 G HN 0.757 nan 8.290 nan 0.000 0.496 9 V N -0.886 119.054 119.914 0.042 0.000 2.876 9 V HA 0.989 5.109 4.120 -0.000 0.000 0.312 9 V C 0.185 176.110 176.094 -0.281 0.000 1.085 9 V CA 0.573 62.839 62.300 -0.057 0.000 0.945 9 V CB 1.803 33.651 31.823 0.042 0.000 1.017 9 V HN 1.635 nan 8.190 nan 0.000 0.428 10 G N 4.513 113.051 108.800 -0.436 0.000 2.634 10 G HA2 0.597 4.557 3.960 -0.000 0.000 0.309 10 G HA3 0.597 4.557 3.960 -0.000 0.000 0.309 10 G C -1.696 172.931 174.900 -0.455 0.000 1.299 10 G CA -0.941 43.689 45.100 -0.784 0.000 0.798 10 G HN 0.752 nan 8.290 nan 0.000 0.490 11 R N -0.740 119.571 120.500 -0.315 0.000 2.599 11 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 11 R C 0.415 176.631 176.300 -0.140 0.000 0.963 11 R CA -0.302 55.744 56.100 -0.089 0.000 0.883 11 R CB 2.003 32.370 30.300 0.111 0.000 1.171 11 R HN 0.757 nan 8.270 nan 0.000 0.450 12 G N 0.396 109.102 108.800 -0.157 0.000 2.543 12 G HA2 0.183 4.143 3.960 -0.000 0.000 0.290 12 G HA3 0.183 4.143 3.960 -0.000 0.000 0.290 12 G C 0.948 175.797 174.900 -0.084 0.000 1.310 12 G CA -0.603 44.389 45.100 -0.179 0.000 1.025 12 G HN 0.364 nan 8.290 nan 0.000 0.502 13 V N -0.027 119.845 119.914 -0.070 0.000 2.392 13 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 13 V C 2.536 178.637 176.094 0.012 0.000 1.059 13 V CA 1.419 63.709 62.300 -0.017 0.000 1.051 13 V CB -0.570 31.248 31.823 -0.009 0.000 0.658 13 V HN 0.464 nan 8.190 nan 0.000 0.455 14 L N 0.085 121.316 121.223 0.012 0.000 2.627 14 L HA 0.288 4.627 4.340 -0.000 0.000 0.233 14 L C 1.740 178.619 176.870 0.015 0.000 1.144 14 L CA 0.822 55.675 54.840 0.021 0.000 0.892 14 L CB -0.531 41.544 42.059 0.028 0.000 1.039 14 L HN 0.555 nan 8.230 nan 0.000 0.442 15 G N 0.200 109.006 108.800 0.011 0.000 2.195 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 15 G C -0.001 174.909 174.900 0.016 0.000 0.984 15 G CA 0.178 45.292 45.100 0.024 0.000 0.633 15 G HN 0.520 nan 8.290 nan 0.000 0.525 16 D N 0.591 120.983 120.400 -0.014 0.000 2.302 16 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 16 D C 0.253 176.519 176.300 -0.057 0.000 1.094 16 D CA -0.283 53.697 54.000 -0.032 0.000 0.897 16 D CB 1.065 41.835 40.800 -0.051 0.000 1.200 16 D HN 0.466 nan 8.370 nan 0.000 0.429 17 Q N 1.197 120.980 119.800 -0.029 0.000 2.267 17 Q HA 0.239 4.579 4.340 -0.000 0.000 0.255 17 Q C -0.521 175.410 176.000 -0.114 0.000 0.923 17 Q CA -0.591 55.206 55.803 -0.011 0.000 0.925 17 Q CB 0.682 29.471 28.738 0.086 0.000 1.195 17 Q HN 0.564 nan 8.270 nan 0.000 0.417 18 K N 2.558 122.845 120.400 -0.189 0.000 2.536 18 K HA 0.428 4.748 4.320 -0.000 0.000 0.269 18 K C -1.199 175.299 176.600 -0.170 0.000 0.965 18 K CA -0.958 55.171 56.287 -0.264 0.000 0.860 18 K CB 1.125 33.236 32.500 -0.647 0.000 1.423 18 K HN 0.475 nan 8.250 nan 0.000 0.438 19 N N 1.657 120.318 118.700 -0.066 0.000 2.498 19 N HA 0.471 5.211 4.740 -0.000 0.000 0.287 19 N C -0.163 175.378 175.510 0.052 0.000 1.097 19 N CA -0.363 52.687 53.050 0.001 0.000 0.973 19 N CB 1.129 39.642 38.487 0.043 0.000 1.153 19 N HN 0.564 nan 8.380 nan 0.000 0.472 20 I N -1.671 118.907 120.570 0.014 0.000 2.865 20 I HA 0.452 4.622 4.170 -0.000 0.000 0.302 20 I C -0.701 175.442 176.117 0.044 0.000 1.140 20 I CA -1.164 60.167 61.300 0.052 0.000 1.021 20 I CB 1.971 39.932 38.000 -0.065 0.000 1.233 20 I HN 0.154 nan 8.210 nan 0.000 0.427 21 N N 2.567 121.314 118.700 0.078 0.000 2.408 21 N HA 0.432 5.172 4.740 -0.000 0.000 0.257 21 N C -0.370 175.217 175.510 0.129 0.000 1.064 21 N CA -0.200 52.896 53.050 0.076 0.000 0.952 21 N CB 1.181 39.679 38.487 0.018 0.000 1.093 21 N HN 0.805 nan 8.380 nan 0.000 0.490 22 T N -1.185 113.441 114.554 0.119 0.000 2.883 22 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 22 T C -0.217 174.611 174.700 0.213 0.000 1.041 22 T CA -0.750 61.446 62.100 0.160 0.000 1.007 22 T CB 1.724 70.737 68.868 0.243 0.000 1.220 22 T HN 0.129 nan 8.240 nan 0.000 0.552 23 T N 1.204 115.928 114.554 0.283 0.000 2.881 23 T HA 0.477 4.826 4.350 -0.000 0.000 0.290 23 T C -1.913 172.995 174.700 0.346 0.000 1.000 23 T CA -0.468 61.789 62.100 0.261 0.000 0.978 23 T CB 1.014 69.982 68.868 0.166 0.000 0.997 23 T HN 0.633 nan 8.240 nan 0.000 0.443 24 Y N 2.160 122.534 120.300 0.124 0.000 2.328 24 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 24 Y C 0.111 176.008 175.900 -0.006 0.000 1.008 24 Y CA -0.685 57.369 58.100 -0.076 0.000 1.129 24 Y CB 1.326 39.668 38.460 -0.197 0.000 1.185 24 Y HN 0.574 nan 8.280 nan 0.000 0.476 25 S N 4.623 119.878 115.700 -0.742 0.000 2.777 25 S HA 0.339 4.809 4.470 -0.000 0.000 0.140 25 S C -0.023 174.279 174.600 -0.497 0.000 1.233 25 S CA 0.338 58.200 58.200 -0.564 0.000 1.157 25 S CB -0.614 62.514 63.200 -0.120 0.000 1.600 25 S HN 1.057 nan 8.310 nan 0.000 0.432 26 T N 1.041 115.019 114.554 -0.960 0.000 13.126 26 T HA -0.231 4.118 4.350 -0.000 0.000 0.416 26 T C -0.083 174.319 174.700 -0.497 0.000 1.468 26 T CA 1.669 63.459 62.100 -0.517 0.000 2.402 26 T CB -1.405 67.315 68.868 -0.247 0.000 2.777 26 T HN 0.613 nan 8.240 nan 0.000 0.620 27 Y N -0.088 119.995 120.300 -0.361 0.000 2.568 27 Y HA 0.634 5.183 4.550 -0.000 0.000 0.327 27 Y C -0.093 175.531 175.900 -0.459 0.000 1.163 27 Y CA -1.045 56.835 58.100 -0.367 0.000 1.219 27 Y CB 0.779 38.897 38.460 -0.570 0.000 1.308 27 Y HN 0.250 nan 8.280 nan 0.000 0.503 28 Y N 0.745 121.091 120.300 0.077 0.000 2.328 28 Y HA 0.363 4.912 4.550 -0.000 0.000 0.337 28 Y C -0.989 174.903 175.900 -0.014 0.000 1.008 28 Y CA -0.647 57.545 58.100 0.153 0.000 1.129 28 Y CB 0.469 39.065 38.460 0.227 0.000 1.185 28 Y HN 0.388 nan 8.280 nan 0.000 0.476 29 Y N 2.140 122.644 120.300 0.339 0.000 2.487 29 Y HA 0.436 4.986 4.550 -0.001 0.000 0.337 29 Y C -0.218 175.756 175.900 0.124 0.000 1.076 29 Y CA -1.228 57.012 58.100 0.232 0.000 1.115 29 Y CB 1.227 39.760 38.460 0.122 0.000 1.235 29 Y HN 0.375 nan 8.280 nan 0.000 0.468 30 L N 3.258 124.583 121.223 0.169 0.000 2.404 30 L HA 0.247 4.586 4.340 -0.000 0.000 0.277 30 L C -0.388 176.401 176.870 -0.136 0.000 1.184 30 L CA 0.215 54.852 54.840 -0.338 0.000 1.013 30 L CB -0.231 41.418 42.059 -0.683 0.000 1.318 30 L HN 0.549 nan 8.230 nan 0.000 0.435 31 Q N 2.220 122.012 119.800 -0.014 0.000 2.374 31 Q HA 0.165 4.504 4.340 -0.000 0.000 0.250 31 Q C -1.492 174.451 176.000 -0.095 0.000 0.918 31 Q CA -0.685 55.035 55.803 -0.138 0.000 0.778 31 Q CB 2.034 30.665 28.738 -0.179 0.000 1.328 31 Q HN 0.338 nan 8.270 nan 0.000 0.445 32 D N 3.106 123.414 120.400 -0.153 0.000 2.396 32 D HA 0.183 4.823 4.640 -0.000 0.000 0.225 32 D C -0.250 175.900 176.300 -0.250 0.000 1.121 32 D CA -0.149 53.757 54.000 -0.156 0.000 0.853 32 D CB 0.817 41.459 40.800 -0.263 0.000 1.043 32 D HN 0.671 nan 8.370 nan 0.000 0.500 33 N N 1.255 119.859 118.700 -0.159 0.000 2.398 33 N HA -0.040 4.699 4.740 -0.000 0.000 0.188 33 N C 1.206 176.647 175.510 -0.117 0.000 1.122 33 N CA 0.399 53.368 53.050 -0.136 0.000 0.866 33 N CB 0.489 38.937 38.487 -0.066 0.000 0.970 33 N HN 0.445 nan 8.380 nan 0.000 0.462 34 T N -2.272 112.204 114.554 -0.131 0.000 3.081 34 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 34 T C 0.646 175.250 174.700 -0.160 0.000 1.100 34 T CA -0.036 62.002 62.100 -0.104 0.000 1.038 34 T CB 0.186 69.008 68.868 -0.075 0.000 0.962 34 T HN -0.033 nan 8.240 nan 0.000 0.516 35 R N 0.837 121.162 120.500 -0.291 0.000 2.435 35 R HA 0.559 4.899 4.340 -0.000 0.000 0.308 35 R C 1.138 177.116 176.300 -0.536 0.000 0.975 35 R CA -0.083 55.680 56.100 -0.561 0.000 0.867 35 R CB 1.377 31.091 30.300 -0.977 0.000 1.171 35 R HN 0.331 nan 8.270 nan 0.000 0.470 36 G N 2.682 111.326 108.800 -0.259 0.000 2.634 36 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.309 36 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.309 36 G C 0.089 174.953 174.900 -0.060 0.000 1.265 36 G CA 0.546 45.608 45.100 -0.063 0.000 0.998 36 G HN 0.648 nan 8.290 nan 0.000 0.551 37 D N 3.016 123.408 120.400 -0.014 0.000 2.370 37 D HA 0.461 5.101 4.640 -0.000 0.000 0.230 37 D C 1.117 177.487 176.300 0.117 0.000 1.143 37 D CA 1.615 55.645 54.000 0.050 0.000 0.834 37 D CB -0.256 40.591 40.800 0.078 0.000 0.944 37 D HN 1.611 nan 8.370 nan 0.000 0.504 38 G N 0.455 109.238 108.800 -0.027 0.000 2.576 38 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.686 38 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.686 38 G C -0.985 173.821 174.900 -0.157 0.000 1.242 38 G CA -1.010 43.979 45.100 -0.185 0.000 0.819 38 G HN 0.126 nan 8.290 nan 0.000 0.655 39 I N 0.732 121.076 120.570 -0.377 0.000 2.436 39 I HA 0.612 4.781 4.170 -0.000 0.000 0.289 39 I C -0.647 175.337 176.117 -0.222 0.000 1.010 39 I CA -0.704 60.499 61.300 -0.162 0.000 1.098 39 I CB 1.496 39.328 38.000 -0.279 0.000 1.266 39 I HN 0.345 nan 8.210 nan 0.000 0.434 40 F N 3.334 123.371 119.950 0.146 0.000 2.507 40 F HA 0.531 5.058 4.527 -0.000 0.000 0.325 40 F C 0.138 176.018 175.800 0.133 0.000 1.116 40 F CA -0.633 57.434 58.000 0.112 0.000 0.930 40 F CB 2.235 41.290 39.000 0.092 0.000 1.146 40 F HN 0.194 nan 8.300 nan 0.000 0.447 41 T N 2.796 117.444 114.554 0.157 0.000 2.812 41 T HA 0.541 4.890 4.350 -0.000 0.000 0.282 41 T C -1.221 173.518 174.700 0.064 0.000 0.990 41 T CA -0.668 61.535 62.100 0.172 0.000 0.960 41 T CB 0.670 69.601 68.868 0.104 0.000 0.948 41 T HN 0.236 nan 8.240 nan 0.000 0.438 42 Y N 0.851 121.341 120.300 0.317 0.000 2.528 42 Y HA 0.548 5.098 4.550 -0.000 0.000 0.335 42 Y C 0.256 176.414 175.900 0.430 0.000 1.093 42 Y CA -1.389 56.913 58.100 0.337 0.000 1.134 42 Y CB 1.075 39.660 38.460 0.210 0.000 1.253 42 Y HN 0.458 nan 8.280 nan 0.000 0.478 43 D N 0.606 121.318 120.400 0.519 0.000 2.329 43 D HA 0.447 5.087 4.640 -0.000 0.000 0.232 43 D C 0.042 176.501 176.300 0.264 0.000 1.088 43 D CA -0.232 54.006 54.000 0.397 0.000 0.835 43 D CB 1.653 42.435 40.800 -0.031 0.000 1.078 43 D HN 0.672 nan 8.370 nan 0.000 0.495 44 A N 3.882 126.865 122.820 0.271 0.000 2.275 44 A HA 0.103 4.423 4.320 -0.000 0.000 0.212 44 A C 0.837 178.493 177.584 0.120 0.000 1.201 44 A CA -0.018 52.136 52.037 0.195 0.000 0.843 44 A CB -0.322 18.828 19.000 0.249 0.000 0.873 44 A HN 0.740 nan 8.150 nan 0.000 0.492 45 K N -1.991 118.447 120.400 0.062 0.000 3.071 45 K HA -0.279 4.041 4.320 -0.000 0.000 0.265 45 K C -0.544 176.000 176.600 -0.093 0.000 1.060 45 K CA 0.709 56.934 56.287 -0.103 0.000 0.767 45 K CB -2.248 30.228 32.500 -0.039 0.000 1.241 45 K HN 0.617 nan 8.250 nan 0.000 0.486 46 Y N -3.248 117.145 120.300 0.156 0.000 4.841 46 Y HA -0.342 4.208 4.550 -0.001 0.000 0.242 46 Y C 0.660 176.552 175.900 -0.014 0.000 1.002 46 Y CA 1.384 59.533 58.100 0.081 0.000 2.011 46 Y CB -2.079 36.423 38.460 0.070 0.000 1.554 46 Y HN 0.364 nan 8.280 nan 0.000 0.618 47 R N -0.730 119.811 120.500 0.068 0.000 3.055 47 R HA 0.726 5.066 4.340 -0.000 0.000 0.231 47 R C 1.163 177.362 176.300 -0.169 0.000 1.443 47 R CA 0.003 56.084 56.100 -0.032 0.000 1.063 47 R CB 0.620 30.924 30.300 0.007 0.000 1.514 47 R HN 0.118 nan 8.270 nan 0.000 0.510 48 T N -2.887 111.565 114.554 -0.170 0.000 3.132 48 T HA 0.051 4.401 4.350 -0.000 0.000 0.274 48 T C 0.363 175.106 174.700 0.072 0.000 1.011 48 T CA -0.460 61.527 62.100 -0.189 0.000 0.899 48 T CB -0.141 68.574 68.868 -0.255 0.000 1.089 48 T HN 0.640 nan 8.240 nan 0.000 0.543 49 T N 1.714 116.293 114.554 0.041 0.000 2.780 49 T HA 0.676 5.026 4.350 -0.000 0.000 0.294 49 T C -0.191 174.542 174.700 0.055 0.000 0.949 49 T CA -0.769 61.355 62.100 0.041 0.000 1.074 49 T CB 0.792 69.669 68.868 0.015 0.000 0.910 49 T HN 0.292 nan 8.240 nan 0.000 0.501 50 L N 4.785 126.022 121.223 0.024 0.000 2.334 50 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 50 L C -0.962 175.841 176.870 -0.111 0.000 1.013 50 L CA -2.182 52.636 54.840 -0.036 0.000 0.816 50 L CB 2.127 44.148 42.059 -0.063 0.000 1.278 50 L HN 0.548 nan 8.230 nan 0.000 0.431 51 P HA 0.203 nan 4.420 nan 0.000 0.245 51 P C 0.544 177.771 177.300 -0.121 0.000 1.203 51 P CA 0.531 63.444 63.100 -0.313 0.000 0.792 51 P CB 0.953 32.126 31.700 -0.878 0.000 0.997 52 G N 0.071 108.859 108.800 -0.019 0.000 2.482 52 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 52 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 52 G C -0.833 174.188 174.900 0.201 0.000 1.271 52 G CA -0.341 44.821 45.100 0.103 0.000 0.944 52 G HN 0.250 nan 8.290 nan 0.000 0.568 53 S N -0.207 115.640 115.700 0.246 0.000 2.475 53 S HA 0.586 5.056 4.470 -0.000 0.000 0.298 53 S C 0.182 174.961 174.600 0.297 0.000 1.119 53 S CA -0.401 57.940 58.200 0.235 0.000 1.085 53 S CB 1.560 64.794 63.200 0.056 0.000 1.028 53 S HN 1.147 nan 8.310 nan 0.000 0.489 54 L N 4.751 126.101 121.223 0.213 0.000 2.559 54 L HA 0.091 4.431 4.340 -0.000 0.000 0.274 54 L C -0.054 176.911 176.870 0.158 0.000 1.205 54 L CA 0.213 55.013 54.840 -0.066 0.000 0.907 54 L CB 0.070 42.092 42.059 -0.062 0.000 1.153 54 L HN 0.726 nan 8.230 nan 0.000 0.490 55 W N 7.072 128.372 121.300 0.001 0.000 2.381 55 W HA 0.419 5.079 4.660 0.000 0.000 0.321 55 W C -0.582 175.984 176.519 0.078 0.000 1.407 55 W CA -0.271 57.108 57.345 0.057 0.000 1.274 55 W CB 0.604 30.073 29.460 0.016 0.000 1.310 55 W HN 0.744 nan 8.180 nan 0.000 0.551 56 A N 5.122 127.863 122.820 -0.133 0.000 2.350 56 A HA 0.497 4.817 4.320 -0.000 0.000 0.324 56 A C -1.509 175.954 177.584 -0.202 0.000 1.118 56 A CA -0.577 51.233 52.037 -0.378 0.000 0.783 56 A CB 1.633 20.147 19.000 -0.810 0.000 1.236 56 A HN 0.615 nan 8.150 nan 0.000 0.457 57 D N 0.754 121.155 120.400 0.003 0.000 2.934 57 D HA 0.582 5.222 4.640 -0.000 0.000 0.230 57 D C 0.673 177.140 176.300 0.278 0.000 1.204 57 D CA 0.164 54.224 54.000 0.100 0.000 0.873 57 D CB 1.940 42.749 40.800 0.015 0.000 1.645 57 D HN 0.491 nan 8.370 nan 0.000 0.502 58 A N 2.857 125.826 122.820 0.248 0.000 1.968 58 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 58 A C 1.205 178.931 177.584 0.237 0.000 1.169 58 A CA 1.690 53.882 52.037 0.257 0.000 0.638 58 A CB -0.139 18.947 19.000 0.143 0.000 0.812 58 A HN 0.697 nan 8.150 nan 0.000 0.446 59 D N -4.235 116.194 120.400 0.049 0.000 2.527 59 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 59 D C 0.352 176.404 176.300 -0.414 0.000 1.217 59 D CA 0.190 54.150 54.000 -0.066 0.000 0.819 59 D CB -0.559 40.206 40.800 -0.057 0.000 1.061 59 D HN 0.124 nan 8.370 nan 0.000 0.515 60 N N -0.014 118.348 118.700 -0.563 0.000 2.878 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.247 60 N C -1.103 174.127 175.510 -0.467 0.000 1.021 60 N CA 0.804 53.451 53.050 -0.672 0.000 0.873 60 N CB -1.145 36.644 38.487 -1.165 0.000 1.128 60 N HN 0.530 nan 8.380 nan 0.000 0.571 61 Q N -0.379 119.125 119.800 -0.494 0.000 2.348 61 Q HA 0.393 4.733 4.340 -0.000 0.000 0.265 61 Q C -0.736 174.975 176.000 -0.483 0.000 0.998 61 Q CA -0.360 55.278 55.803 -0.274 0.000 0.831 61 Q CB 0.623 29.400 28.738 0.066 0.000 1.251 61 Q HN 0.211 nan 8.270 nan 0.000 0.456 62 F N 2.345 121.976 119.950 -0.533 0.000 2.434 62 F HA 0.297 4.823 4.527 -0.000 0.000 0.316 62 F C -0.034 175.484 175.800 -0.470 0.000 1.222 62 F CA -0.380 57.411 58.000 -0.348 0.000 1.207 62 F CB 0.231 39.031 39.000 -0.334 0.000 1.466 62 F HN 0.571 nan 8.300 nan 0.000 0.545 63 F N 0.550 120.557 119.950 0.094 0.000 2.695 63 F HA 0.387 4.914 4.527 -0.000 0.000 0.303 63 F C 1.480 177.330 175.800 0.084 0.000 1.091 63 F CA -0.444 57.597 58.000 0.069 0.000 1.300 63 F CB -0.290 38.727 39.000 0.030 0.000 1.071 63 F HN 0.193 nan 8.300 nan 0.000 0.578 64 A N 0.310 123.272 122.820 0.237 0.000 2.407 64 A HA 0.331 4.651 4.320 -0.000 0.000 0.248 64 A C 1.590 179.312 177.584 0.231 0.000 1.082 64 A CA 0.383 52.555 52.037 0.224 0.000 0.785 64 A CB 0.207 19.346 19.000 0.233 0.000 1.020 64 A HN 0.337 nan 8.150 nan 0.000 0.489 65 S N 1.133 116.963 115.700 0.217 0.000 2.419 65 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 65 S C 1.638 176.410 174.600 0.287 0.000 1.016 65 S CA 1.710 60.036 58.200 0.209 0.000 0.974 65 S CB -0.697 62.609 63.200 0.177 0.000 0.786 65 S HN 0.825 nan 8.310 nan 0.000 0.492 66 Y N 2.683 123.120 120.300 0.229 0.000 2.333 66 Y HA -0.075 4.474 4.550 -0.000 0.000 0.290 66 Y C 1.504 177.697 175.900 0.488 0.000 1.144 66 Y CA 1.687 59.985 58.100 0.330 0.000 1.228 66 Y CB -0.346 38.243 38.460 0.215 0.000 0.985 66 Y HN 0.244 nan 8.280 nan 0.000 0.542 67 D N -0.333 120.318 120.400 0.419 0.000 2.234 67 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 67 D C 2.285 178.516 176.300 -0.116 0.000 0.962 67 D CA 1.024 55.153 54.000 0.214 0.000 0.855 67 D CB -0.473 40.488 40.800 0.268 0.000 0.951 67 D HN 0.436 nan 8.370 nan 0.000 0.500 68 A N 1.938 124.738 122.820 -0.035 0.000 1.903 68 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 68 A C -0.243 177.203 177.584 -0.229 0.000 1.191 68 A CA 1.628 53.599 52.037 -0.111 0.000 0.638 68 A CB -1.560 17.429 19.000 -0.019 0.000 0.823 68 A HN 0.214 nan 8.150 nan 0.000 0.451 69 P HA 0.002 nan 4.420 nan 0.000 0.221 69 P C 1.491 178.508 177.300 -0.472 0.000 1.150 69 P CA 1.671 64.555 63.100 -0.359 0.000 0.800 69 P CB -0.114 31.318 31.700 -0.447 0.000 0.787 70 A N -0.458 121.993 122.820 -0.614 0.000 1.930 70 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 70 A C 2.300 179.506 177.584 -0.630 0.000 1.176 70 A CA 1.187 52.766 52.037 -0.763 0.000 0.632 70 A CB -1.537 16.508 19.000 -1.591 0.000 0.819 70 A HN -0.002 nan 8.150 nan 0.000 0.445 71 V N 0.754 120.316 119.914 -0.588 0.000 2.261 71 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 71 V C 2.174 178.036 176.094 -0.386 0.000 1.047 71 V CA 2.411 64.409 62.300 -0.502 0.000 1.015 71 V CB -0.750 30.809 31.823 -0.440 0.000 0.642 71 V HN 0.480 nan 8.190 nan 0.000 0.446 72 D N 0.130 120.291 120.400 -0.399 0.000 2.144 72 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 72 D C 2.215 178.324 176.300 -0.318 0.000 0.978 72 D CA 1.524 55.249 54.000 -0.459 0.000 0.833 72 D CB -0.337 40.271 40.800 -0.319 0.000 0.961 72 D HN 0.422 nan 8.370 nan 0.000 0.470 73 A N 0.203 122.837 122.820 -0.311 0.000 1.902 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 73 A C 2.060 179.628 177.584 -0.026 0.000 1.181 73 A CA 1.911 53.809 52.037 -0.232 0.000 0.623 73 A CB -0.836 17.994 19.000 -0.283 0.000 0.818 73 A HN 0.299 nan 8.150 nan 0.000 0.443 74 H N -2.638 116.323 119.070 -0.182 0.000 2.363 74 H HA -0.121 4.434 4.556 -0.000 0.000 0.301 74 H C 1.837 177.107 175.328 -0.095 0.000 1.074 74 H CA 2.076 58.043 56.048 -0.135 0.000 1.354 74 H CB -0.328 29.282 29.762 -0.253 0.000 1.397 74 H HN 0.562 nan 8.280 nan 0.000 0.516 75 Y N -0.481 119.686 120.300 -0.222 0.000 2.163 75 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 75 Y C 1.478 177.296 175.900 -0.137 0.000 1.136 75 Y CA 1.543 59.484 58.100 -0.264 0.000 1.147 75 Y CB -0.370 37.831 38.460 -0.432 0.000 0.987 75 Y HN 0.223 nan 8.280 nan 0.000 0.509 76 Y N -0.408 119.955 120.300 0.105 0.000 2.509 76 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 76 Y C 2.437 178.357 175.900 0.034 0.000 1.133 76 Y CA 0.308 58.446 58.100 0.063 0.000 1.283 76 Y CB -1.188 37.328 38.460 0.094 0.000 1.001 76 Y HN 0.253 nan 8.280 nan 0.000 0.555 77 A N -0.072 122.837 122.820 0.150 0.000 1.969 77 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 77 A C 2.615 180.242 177.584 0.071 0.000 1.169 77 A CA 1.549 53.663 52.037 0.128 0.000 0.635 77 A CB -1.213 17.849 19.000 0.103 0.000 0.810 77 A HN 0.427 nan 8.150 nan 0.000 0.445 78 G N -0.550 108.203 108.800 -0.078 0.000 2.394 78 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.215 78 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.215 78 G C 1.488 176.400 174.900 0.020 0.000 1.165 78 G CA 1.123 46.163 45.100 -0.101 0.000 0.784 78 G HN 0.280 nan 8.290 nan 0.000 0.535 79 V N 1.243 121.146 119.914 -0.019 0.000 2.295 79 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 79 V C 3.173 179.391 176.094 0.207 0.000 1.049 79 V CA 2.404 64.772 62.300 0.112 0.000 1.024 79 V CB -1.066 30.855 31.823 0.162 0.000 0.648 79 V HN 0.390 nan 8.190 nan 0.000 0.447 80 T N -0.734 113.941 114.554 0.202 0.000 2.699 80 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 80 T C 1.741 176.624 174.700 0.305 0.000 1.036 80 T CA 2.376 64.621 62.100 0.241 0.000 1.147 80 T CB -0.444 68.572 68.868 0.248 0.000 0.862 80 T HN 0.620 nan 8.240 nan 0.000 0.446 81 Y N 2.172 122.558 120.300 0.142 0.000 2.200 81 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 81 Y C 1.976 177.918 175.900 0.070 0.000 1.137 81 Y CA 1.416 59.579 58.100 0.104 0.000 1.163 81 Y CB -0.374 38.106 38.460 0.033 0.000 0.988 81 Y HN 0.113 nan 8.280 nan 0.000 0.518 82 D N -0.686 119.831 120.400 0.194 0.000 2.097 82 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 82 D C 1.915 178.137 176.300 -0.129 0.000 0.989 82 D CA 1.787 55.843 54.000 0.093 0.000 0.827 82 D CB -0.930 40.000 40.800 0.217 0.000 0.966 82 D HN 0.519 nan 8.370 nan 0.000 0.456 83 Y N 0.386 120.473 120.300 -0.355 0.000 2.097 83 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 83 Y C 2.139 177.724 175.900 -0.525 0.000 1.152 83 Y CA 1.663 59.279 58.100 -0.807 0.000 1.136 83 Y CB -0.720 37.251 38.460 -0.815 0.000 0.975 83 Y HN -0.028 nan 8.280 nan 0.000 0.498 84 Y N 0.617 120.718 120.300 -0.331 0.000 2.274 84 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 84 Y C 2.627 178.241 175.900 -0.477 0.000 1.145 84 Y CA 1.995 59.850 58.100 -0.409 0.000 1.203 84 Y CB -0.406 37.913 38.460 -0.235 0.000 0.984 84 Y HN 0.182 nan 8.280 nan 0.000 0.533 85 K N 0.057 120.244 120.400 -0.355 0.000 2.031 85 K HA -0.133 4.186 4.320 -0.000 0.000 0.205 85 K C 1.607 178.030 176.600 -0.294 0.000 1.049 85 K CA 1.644 57.724 56.287 -0.344 0.000 0.939 85 K CB -0.030 32.234 32.500 -0.392 0.000 0.717 85 K HN 0.139 nan 8.250 nan 0.000 0.438 86 N N 0.017 118.531 118.700 -0.310 0.000 2.300 86 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 86 N C 1.568 176.866 175.510 -0.353 0.000 1.016 86 N CA 0.940 53.845 53.050 -0.241 0.000 0.876 86 N CB 0.263 38.679 38.487 -0.118 0.000 0.979 86 N HN 0.043 nan 8.380 nan 0.000 0.432 87 V N -0.181 119.354 119.914 -0.631 0.000 2.949 87 V HA 0.024 4.144 4.120 -0.000 0.000 0.245 87 V C 1.060 176.587 176.094 -0.944 0.000 1.086 87 V CA 0.941 62.748 62.300 -0.822 0.000 1.097 87 V CB -0.117 30.968 31.823 -1.230 0.000 0.762 87 V HN 0.331 nan 8.190 nan 0.000 0.470 88 H N -0.841 117.865 119.070 -0.606 0.000 3.058 88 H HA 0.303 4.859 4.556 -0.000 0.000 0.266 88 H C 0.819 175.897 175.328 -0.417 0.000 1.135 88 H CA -0.057 55.602 56.048 -0.649 0.000 1.174 88 H CB 0.268 29.350 29.762 -1.134 0.000 1.581 88 H HN 0.392 nan 8.280 nan 0.000 0.553 89 N N 1.349 119.907 118.700 -0.237 0.000 2.754 89 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 89 N C -0.211 175.230 175.510 -0.114 0.000 1.093 89 N CA 0.202 53.161 53.050 -0.152 0.000 0.699 89 N CB -0.311 38.114 38.487 -0.104 0.000 1.016 89 N HN 0.362 nan 8.380 nan 0.000 0.552 90 R N 1.079 121.494 120.500 -0.142 0.000 2.439 90 R HA 0.395 4.735 4.340 -0.000 0.000 0.310 90 R C -0.450 175.724 176.300 -0.209 0.000 0.955 90 R CA -0.557 55.478 56.100 -0.109 0.000 0.853 90 R CB 0.842 31.127 30.300 -0.024 0.000 1.171 90 R HN 0.129 nan 8.270 nan 0.000 0.449 91 L N 4.149 125.262 121.223 -0.185 0.000 2.268 91 L HA 0.218 4.558 4.340 -0.000 0.000 0.289 91 L C 0.495 177.253 176.870 -0.188 0.000 1.064 91 L CA 0.123 54.843 54.840 -0.200 0.000 0.824 91 L CB 1.049 43.059 42.059 -0.082 0.000 1.202 91 L HN 0.963 nan 8.230 nan 0.000 0.433 92 S N 2.083 117.651 115.700 -0.220 0.000 3.585 92 S HA -0.297 4.173 4.470 -0.000 0.000 0.638 92 S C 0.836 175.250 174.600 -0.311 0.000 2.340 92 S CA 1.152 59.271 58.200 -0.134 0.000 2.517 92 S CB -0.371 62.759 63.200 -0.118 0.000 0.329 92 S HN 0.700 nan 8.310 nan 0.000 1.795 93 Y N 0.789 120.936 120.300 -0.256 0.000 2.395 93 Y HA 0.179 4.728 4.550 -0.000 0.000 0.293 93 Y C 1.886 177.487 175.900 -0.497 0.000 1.123 93 Y CA 1.216 59.077 58.100 -0.398 0.000 1.227 93 Y CB -0.642 37.569 38.460 -0.416 0.000 1.012 93 Y HN 0.617 nan 8.280 nan 0.000 0.552 94 D N -0.514 119.377 120.400 -0.849 0.000 2.349 94 D HA 0.134 4.774 4.640 -0.000 0.000 0.215 94 D C 1.859 177.936 176.300 -0.372 0.000 1.016 94 D CA 0.658 54.149 54.000 -0.848 0.000 0.870 94 D CB -0.152 40.045 40.800 -1.006 0.000 0.917 94 D HN 0.528 nan 8.370 nan 0.000 0.524 95 G N 0.562 109.179 108.800 -0.305 0.000 2.176 95 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 95 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 95 G C 0.485 175.298 174.900 -0.145 0.000 0.979 95 G CA 0.146 45.142 45.100 -0.174 0.000 0.641 95 G HN 0.427 nan 8.290 nan 0.000 0.530 96 N N 0.552 119.140 118.700 -0.186 0.000 2.517 96 N HA 0.195 4.935 4.740 -0.000 0.000 0.285 96 N C 0.717 176.157 175.510 -0.116 0.000 1.528 96 N CA 0.288 53.266 53.050 -0.121 0.000 0.892 96 N CB -0.476 37.953 38.487 -0.096 0.000 1.356 96 N HN 0.518 nan 8.380 nan 0.000 0.495 97 N N -0.482 118.147 118.700 -0.118 0.000 2.800 97 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 97 N C -0.139 175.319 175.510 -0.087 0.000 1.078 97 N CA 0.479 53.514 53.050 -0.024 0.000 0.804 97 N CB -0.664 37.834 38.487 0.019 0.000 1.135 97 N HN 0.367 nan 8.380 nan 0.000 0.565 98 A N 0.592 123.264 122.820 -0.246 0.000 2.616 98 A HA 0.346 4.666 4.320 -0.000 0.000 0.234 98 A C 1.034 178.550 177.584 -0.113 0.000 1.024 98 A CA 0.847 52.724 52.037 -0.265 0.000 0.758 98 A CB 0.138 18.739 19.000 -0.665 0.000 0.939 98 A HN 0.549 nan 8.150 nan 0.000 0.510 99 A N 2.410 125.274 122.820 0.073 0.000 2.498 99 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 99 A C 0.159 177.961 177.584 0.362 0.000 1.068 99 A CA 0.110 52.292 52.037 0.241 0.000 0.766 99 A CB -0.169 19.018 19.000 0.312 0.000 1.003 99 A HN 0.765 nan 8.150 nan 0.000 0.497 100 I N 2.822 123.626 120.570 0.389 0.000 2.339 100 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 100 I C 0.377 176.766 176.117 0.453 0.000 0.994 100 I CA -0.066 61.508 61.300 0.456 0.000 1.191 100 I CB 1.154 39.361 38.000 0.345 0.000 1.343 100 I HN 0.674 nan 8.210 nan 0.000 0.458 101 R N 4.311 125.072 120.500 0.435 0.000 2.637 101 R HA 0.733 5.073 4.340 -0.000 0.000 0.291 101 R C -1.030 175.477 176.300 0.345 0.000 0.963 101 R CA -0.728 55.636 56.100 0.440 0.000 0.901 101 R CB 2.321 32.814 30.300 0.322 0.000 1.160 101 R HN 0.504 nan 8.270 nan 0.000 0.457 102 S N 0.451 116.397 115.700 0.411 0.000 2.541 102 S HA 0.440 4.910 4.470 -0.000 0.000 0.280 102 S C -0.984 173.840 174.600 0.373 0.000 1.112 102 S CA -0.751 57.643 58.200 0.324 0.000 0.925 102 S CB 2.250 65.693 63.200 0.405 0.000 1.067 102 S HN 0.475 nan 8.310 nan 0.000 0.479 103 S N 1.635 117.473 115.700 0.230 0.000 2.482 103 S HA 0.768 5.237 4.470 -0.000 0.000 0.303 103 S C -0.084 174.671 174.600 0.257 0.000 1.091 103 S CA -0.766 57.590 58.200 0.260 0.000 1.057 103 S CB 1.443 64.720 63.200 0.129 0.000 1.031 103 S HN 0.707 nan 8.310 nan 0.000 0.485 104 V N -0.014 120.050 119.914 0.250 0.000 3.103 104 V HA 0.664 4.784 4.120 -0.000 0.000 0.318 104 V C -0.078 176.104 176.094 0.147 0.000 1.114 104 V CA -0.810 61.560 62.300 0.116 0.000 1.020 104 V CB 0.845 32.563 31.823 -0.176 0.000 1.085 104 V HN 0.993 nan 8.190 nan 0.000 0.446 105 H N -1.242 117.933 119.070 0.175 0.000 2.770 105 H HA -0.208 4.348 4.556 -0.000 0.000 0.309 105 H C -0.524 174.943 175.328 0.232 0.000 1.206 105 H CA 1.150 57.288 56.048 0.149 0.000 1.147 105 H CB -1.654 28.042 29.762 -0.110 0.000 1.422 105 H HN 0.941 nan 8.280 nan 0.000 0.420 106 Y N 1.318 121.750 120.300 0.219 0.000 2.402 106 Y HA 0.312 4.862 4.550 0.000 0.000 0.333 106 Y C 1.152 177.146 175.900 0.157 0.000 1.076 106 Y CA 1.196 59.380 58.100 0.140 0.000 1.299 106 Y CB 0.583 39.078 38.460 0.057 0.000 1.197 106 Y HN 0.537 nan 8.280 nan 0.000 0.517 107 S N 3.633 119.106 115.700 -0.378 0.000 3.307 107 S HA -0.262 4.208 4.470 -0.000 0.000 0.634 107 S C -0.917 173.729 174.600 0.077 0.000 2.711 107 S CA 0.899 58.925 58.200 -0.291 0.000 2.940 107 S CB -0.660 62.184 63.200 -0.594 0.000 0.331 107 S HN 0.877 nan 8.310 nan 0.000 1.766 108 Q N 0.253 120.093 119.800 0.067 0.000 2.330 108 Q HA 0.512 4.852 4.340 -0.000 0.000 0.269 108 Q C 0.613 176.693 176.000 0.133 0.000 1.022 108 Q CA -0.074 55.778 55.803 0.081 0.000 0.796 108 Q CB 1.538 30.268 28.738 -0.014 0.000 1.271 108 Q HN 1.777 nan 8.270 nan 0.000 0.450 109 G N 1.934 110.825 108.800 0.152 0.000 2.249 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.273 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.273 109 G C -0.598 174.443 174.900 0.235 0.000 1.036 109 G CA 0.300 45.496 45.100 0.161 0.000 0.824 109 G HN 0.608 nan 8.290 nan 0.000 0.504 110 Y N 1.165 121.553 120.300 0.147 0.000 2.436 110 Y HA 0.429 4.979 4.550 -0.000 0.000 0.343 110 Y C 0.691 176.684 175.900 0.155 0.000 1.008 110 Y CA -1.275 56.925 58.100 0.167 0.000 1.241 110 Y CB 0.581 39.183 38.460 0.237 0.000 1.153 110 Y HN 0.128 nan 8.280 nan 0.000 0.521 111 N N 5.475 124.010 118.700 -0.275 0.000 2.802 111 N HA 0.041 4.781 4.740 -0.000 0.000 0.288 111 N C -0.861 174.325 175.510 -0.541 0.000 1.268 111 N CA 0.102 53.039 53.050 -0.189 0.000 1.035 111 N CB -0.474 38.121 38.487 0.181 0.000 1.353 111 N HN 0.617 nan 8.380 nan 0.000 0.522 112 N N -0.177 118.098 118.700 -0.708 0.000 3.020 112 N HA 0.677 5.416 4.740 -0.000 0.000 0.248 112 N C -1.954 173.467 175.510 -0.149 0.000 1.480 112 N CA -0.565 52.186 53.050 -0.498 0.000 0.874 112 N CB 1.606 39.798 38.487 -0.491 0.000 1.433 112 N HN 0.042 nan 8.380 nan 0.000 0.530 113 A N 0.430 123.245 122.820 -0.007 0.000 2.574 113 A HA 0.782 5.101 4.320 -0.000 0.000 0.297 113 A C -1.831 175.851 177.584 0.162 0.000 1.062 113 A CA -0.552 51.492 52.037 0.012 0.000 0.686 113 A CB 0.572 19.527 19.000 -0.074 0.000 1.285 113 A HN 0.739 nan 8.150 nan 0.000 0.403 114 F N -1.312 118.546 119.950 -0.153 0.000 2.678 114 F HA 0.659 5.185 4.527 -0.001 0.000 0.308 114 F C -1.069 174.699 175.800 -0.053 0.000 1.118 114 F CA -1.395 56.576 58.000 -0.049 0.000 0.959 114 F CB 1.043 40.007 39.000 -0.061 0.000 1.305 114 F HN 0.788 nan 8.300 nan 0.000 0.443 115 W N 5.763 127.090 121.300 0.045 0.000 2.358 115 W HA 0.231 4.891 4.660 0.000 0.000 0.307 115 W C -0.214 176.372 176.519 0.111 0.000 1.203 115 W CA -0.326 57.012 57.345 -0.011 0.000 1.279 115 W CB 1.291 30.788 29.460 0.063 0.000 1.264 115 W HN 0.876 nan 8.180 nan 0.000 0.474 116 N N 4.318 122.720 118.700 -0.497 0.000 2.270 116 N HA 0.091 4.831 4.740 -0.000 0.000 0.198 116 N C 1.087 176.281 175.510 -0.526 0.000 1.117 116 N CA 0.681 53.578 53.050 -0.255 0.000 0.845 116 N CB 0.299 38.731 38.487 -0.092 0.000 0.980 116 N HN 0.742 nan 8.380 nan 0.000 0.486 117 G N -1.324 106.786 108.800 -1.151 0.000 2.238 117 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 117 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 117 G C 0.729 175.337 174.900 -0.486 0.000 0.996 117 G CA 0.289 45.076 45.100 -0.522 0.000 0.632 117 G HN 0.407 nan 8.290 nan 0.000 0.503 118 S N -0.101 115.068 115.700 -0.884 0.000 2.648 118 S HA 0.397 4.867 4.470 -0.000 0.000 0.270 118 S C 0.223 174.363 174.600 -0.767 0.000 1.082 118 S CA 0.903 58.774 58.200 -0.548 0.000 1.116 118 S CB 1.023 64.052 63.200 -0.285 0.000 1.040 118 S HN 1.062 nan 8.310 nan 0.000 0.572 119 E N -0.194 119.316 120.200 -1.150 0.000 2.439 119 E HA 0.454 4.804 4.350 -0.000 0.000 0.279 119 E C -1.364 174.914 176.600 -0.536 0.000 1.077 119 E CA -1.005 55.029 56.400 -0.610 0.000 0.849 119 E CB 0.523 30.055 29.700 -0.280 0.000 1.408 119 E HN -0.141 nan 8.360 nan 0.000 0.457 120 M N 1.334 120.869 119.600 -0.109 0.000 2.274 120 M HA 0.446 4.926 4.480 -0.000 0.000 0.344 120 M C -0.758 175.257 176.300 -0.475 0.000 1.161 120 M CA -0.767 54.417 55.300 -0.194 0.000 1.126 120 M CB 1.208 33.789 32.600 -0.032 0.000 1.522 120 M HN 0.512 nan 8.290 nan 0.000 0.461 121 V N 3.934 123.316 119.914 -0.887 0.000 2.623 121 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 121 V C -1.558 174.006 176.094 -0.883 0.000 1.054 121 V CA -0.749 60.984 62.300 -0.945 0.000 0.882 121 V CB 2.039 32.871 31.823 -1.652 0.000 1.002 121 V HN 0.706 nan 8.190 nan 0.000 0.424 122 Y N 1.959 122.132 120.300 -0.211 0.000 2.361 122 Y HA 0.720 5.270 4.550 -0.001 0.000 0.337 122 Y C 0.785 176.765 175.900 0.132 0.000 0.965 122 Y CA -0.411 57.661 58.100 -0.047 0.000 1.091 122 Y CB 2.296 40.731 38.460 -0.041 0.000 1.182 122 Y HN 0.767 nan 8.280 nan 0.000 0.450 123 G N 1.094 110.139 108.800 0.409 0.000 2.562 123 G HA2 0.139 4.099 3.960 -0.000 0.000 0.275 123 G HA3 0.139 4.099 3.960 -0.000 0.000 0.275 123 G C 0.084 175.159 174.900 0.292 0.000 1.196 123 G CA -0.465 44.938 45.100 0.504 0.000 0.908 123 G HN 0.661 nan 8.290 nan 0.000 0.524 124 D N -0.306 120.272 120.400 0.297 0.000 2.349 124 D HA 0.230 4.869 4.640 -0.000 0.000 0.215 124 D C 1.597 178.021 176.300 0.206 0.000 1.016 124 D CA 1.265 55.405 54.000 0.233 0.000 0.870 124 D CB 0.261 41.257 40.800 0.327 0.000 0.917 124 D HN 0.898 nan 8.370 nan 0.000 0.524 125 G N 2.017 110.939 108.800 0.204 0.000 2.829 125 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.628 125 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.628 125 G C 0.151 175.169 174.900 0.196 0.000 1.412 125 G CA 0.022 45.255 45.100 0.221 0.000 0.864 125 G HN 0.182 nan 8.290 nan 0.000 0.544 126 D N -0.829 119.678 120.400 0.178 0.000 2.339 126 D HA 0.402 5.041 4.640 -0.000 0.000 0.217 126 D C 1.861 178.216 176.300 0.092 0.000 1.050 126 D CA 1.210 55.281 54.000 0.119 0.000 0.856 126 D CB 0.019 40.874 40.800 0.092 0.000 0.922 126 D HN 2.185 nan 8.370 nan 0.000 0.518 127 G N -0.312 108.550 108.800 0.103 0.000 2.195 127 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 127 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 127 G C 0.998 175.913 174.900 0.025 0.000 0.984 127 G CA 0.405 45.547 45.100 0.070 0.000 0.633 127 G HN 0.392 nan 8.290 nan 0.000 0.525 128 Q N -1.399 118.402 119.800 0.002 0.000 2.586 128 Q HA 0.101 4.441 4.340 -0.000 0.000 0.243 128 Q C 2.451 178.363 176.000 -0.146 0.000 0.846 128 Q CA 1.054 56.822 55.803 -0.059 0.000 0.959 128 Q CB 0.342 29.054 28.738 -0.044 0.000 1.227 128 Q HN 0.444 nan 8.270 nan 0.000 0.611 129 T N 0.268 114.746 114.554 -0.127 0.000 2.894 129 T HA 0.096 4.446 4.350 -0.000 0.000 0.258 129 T C 0.041 174.455 174.700 -0.477 0.000 1.043 129 T CA 1.011 62.929 62.100 -0.303 0.000 1.141 129 T CB 0.103 68.906 68.868 -0.108 0.000 0.873 129 T HN -0.061 nan 8.240 nan 0.000 0.449 130 F N -0.055 119.893 119.950 -0.004 0.000 2.626 130 F HA 0.569 5.096 4.527 -0.000 0.000 0.311 130 F C -0.306 175.518 175.800 0.040 0.000 1.088 130 F CA -1.941 56.087 58.000 0.046 0.000 0.949 130 F CB 1.479 40.527 39.000 0.080 0.000 1.322 130 F HN -0.048 nan 8.300 nan 0.000 0.461 131 I N -0.658 120.081 120.570 0.281 0.000 3.062 131 I HA 0.664 4.834 4.170 -0.000 0.000 0.316 131 I C -2.652 173.578 176.117 0.187 0.000 1.041 131 I CA -2.885 58.528 61.300 0.187 0.000 1.069 131 I CB 1.190 39.265 38.000 0.125 0.000 1.300 131 I HN 0.226 nan 8.210 nan 0.000 0.518 132 P HA -0.015 nan 4.420 nan 0.000 0.257 132 P C 0.295 177.624 177.300 0.049 0.000 1.162 132 P CA 0.344 63.488 63.100 0.074 0.000 0.762 132 P CB 0.312 32.023 31.700 0.018 0.000 0.753 133 L N 3.209 124.461 121.223 0.047 0.000 2.275 133 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 133 L C 2.119 179.017 176.870 0.046 0.000 1.119 133 L CA 1.825 56.696 54.840 0.052 0.000 0.790 133 L CB -0.871 41.200 42.059 0.020 0.000 0.919 133 L HN 0.367 nan 8.230 nan 0.000 0.443 134 S N -1.357 114.225 115.700 -0.196 0.000 2.603 134 S HA -0.001 4.468 4.470 -0.000 0.000 0.229 134 S C 1.965 176.534 174.600 -0.052 0.000 0.972 134 S CA 0.446 58.393 58.200 -0.423 0.000 0.935 134 S CB -0.608 62.054 63.200 -0.897 0.000 0.769 134 S HN 0.387 nan 8.310 nan 0.000 0.536 135 G N 1.179 109.985 108.800 0.010 0.000 2.598 135 G HA2 0.318 4.277 3.960 -0.000 0.000 0.215 135 G HA3 0.318 4.277 3.960 -0.000 0.000 0.215 135 G C 0.558 175.545 174.900 0.146 0.000 1.131 135 G CA 0.152 45.321 45.100 0.116 0.000 0.785 135 G HN 0.673 nan 8.290 nan 0.000 0.539 136 G N -0.051 108.793 108.800 0.073 0.000 2.329 136 G HA2 0.429 4.388 3.960 -0.000 0.000 0.309 136 G HA3 0.429 4.388 3.960 -0.000 0.000 0.309 136 G C 0.646 175.461 174.900 -0.141 0.000 1.110 136 G CA -0.665 44.426 45.100 -0.014 0.000 0.923 136 G HN 0.146 nan 8.290 nan 0.000 0.430 137 I N 1.861 122.192 120.570 -0.398 0.000 2.439 137 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 137 I C 2.026 178.003 176.117 -0.233 0.000 1.139 137 I CA 1.288 62.221 61.300 -0.613 0.000 1.438 137 I CB 0.202 37.669 38.000 -0.888 0.000 1.085 137 I HN 0.573 nan 8.210 nan 0.000 0.427 138 D N 0.339 120.645 120.400 -0.157 0.000 2.224 138 D HA -0.143 4.496 4.640 -0.000 0.000 0.205 138 D C 2.055 178.368 176.300 0.022 0.000 0.965 138 D CA 0.902 54.861 54.000 -0.068 0.000 0.852 138 D CB -0.806 39.950 40.800 -0.073 0.000 0.947 138 D HN 0.270 nan 8.370 nan 0.000 0.494 139 V N 0.611 120.537 119.914 0.021 0.000 2.307 139 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 139 V C 2.792 178.992 176.094 0.177 0.000 1.045 139 V CA 1.133 63.475 62.300 0.070 0.000 1.024 139 V CB -0.344 31.522 31.823 0.071 0.000 0.651 139 V HN 0.120 nan 8.190 nan 0.000 0.449 140 V N 0.385 120.410 119.914 0.186 0.000 2.255 140 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 140 V C 2.690 178.914 176.094 0.217 0.000 1.051 140 V CA 2.256 64.724 62.300 0.281 0.000 1.018 140 V CB -1.073 30.905 31.823 0.259 0.000 0.641 140 V HN 0.564 nan 8.190 nan 0.000 0.445 141 A N -1.018 121.887 122.820 0.142 0.000 1.969 141 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 141 A C 2.037 179.709 177.584 0.146 0.000 1.169 141 A CA 1.988 54.105 52.037 0.133 0.000 0.635 141 A CB -0.789 18.239 19.000 0.046 0.000 0.810 141 A HN 0.811 nan 8.150 nan 0.000 0.445 142 H N -0.313 118.782 119.070 0.041 0.000 2.256 142 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 142 H C 2.017 177.321 175.328 -0.041 0.000 1.071 142 H CA 1.871 57.919 56.048 -0.000 0.000 1.280 142 H CB 0.024 29.797 29.762 0.018 0.000 1.370 142 H HN 0.318 nan 8.280 nan 0.000 0.490 143 E N 0.646 121.062 120.200 0.359 0.000 2.085 143 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 143 E C 2.547 179.220 176.600 0.121 0.000 0.994 143 E CA 0.993 57.599 56.400 0.343 0.000 0.801 143 E CB -0.334 29.553 29.700 0.311 0.000 0.743 143 E HN 0.566 nan 8.360 nan 0.000 0.453 144 L N 0.688 121.946 121.223 0.058 0.000 2.275 144 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 144 L C 2.309 179.038 176.870 -0.235 0.000 1.119 144 L CA 1.019 55.792 54.840 -0.111 0.000 0.790 144 L CB -0.332 41.751 42.059 0.041 0.000 0.919 144 L HN 0.101 nan 8.230 nan 0.000 0.443 145 T N -2.340 112.136 114.554 -0.130 0.000 2.904 145 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 145 T C 1.762 176.320 174.700 -0.236 0.000 1.059 145 T CA 0.733 62.742 62.100 -0.152 0.000 1.137 145 T CB -0.232 68.631 68.868 -0.009 0.000 0.879 145 T HN 0.329 nan 8.240 nan 0.000 0.467 146 H N 1.308 120.271 119.070 -0.178 0.000 2.390 146 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 146 H C 2.551 177.657 175.328 -0.369 0.000 1.106 146 H CA 1.381 57.346 56.048 -0.138 0.000 1.297 146 H CB -0.590 29.201 29.762 0.049 0.000 1.375 146 H HN 0.410 nan 8.280 nan 0.000 0.509 147 A N 0.476 122.808 122.820 -0.814 0.000 1.930 147 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 147 A C 2.863 180.271 177.584 -0.293 0.000 1.175 147 A CA 1.500 52.899 52.037 -1.063 0.000 0.627 147 A CB -0.748 16.930 19.000 -2.203 0.000 0.815 147 A HN 0.224 nan 8.150 nan 0.000 0.443 148 V N -0.287 119.457 119.914 -0.283 0.000 2.343 148 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 148 V C 2.730 178.788 176.094 -0.061 0.000 1.051 148 V CA 2.481 64.676 62.300 -0.175 0.000 1.036 148 V CB -1.341 30.261 31.823 -0.369 0.000 0.654 148 V HN 0.592 nan 8.190 nan 0.000 0.451 149 T N -0.288 114.230 114.554 -0.059 0.000 2.708 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 149 T C 1.650 176.355 174.700 0.007 0.000 1.037 149 T CA 1.735 63.829 62.100 -0.011 0.000 1.146 149 T CB -0.426 68.469 68.868 0.044 0.000 0.865 149 T HN 0.467 nan 8.240 nan 0.000 0.435 150 D N 0.144 120.569 120.400 0.042 0.000 2.182 150 D HA -0.062 4.577 4.640 -0.000 0.000 0.201 150 D C 1.457 177.717 176.300 -0.067 0.000 0.986 150 D CA 1.065 55.074 54.000 0.015 0.000 0.847 150 D CB -0.266 40.596 40.800 0.104 0.000 0.942 150 D HN 0.481 nan 8.370 nan 0.000 0.467 151 Y N 0.100 120.406 120.300 0.009 0.000 2.523 151 Y HA 0.006 4.555 4.550 -0.000 0.000 0.279 151 Y C 2.112 177.992 175.900 -0.033 0.000 1.139 151 Y CA 0.816 58.926 58.100 0.017 0.000 1.296 151 Y CB 0.261 38.747 38.460 0.042 0.000 1.045 151 Y HN 0.041 nan 8.280 nan 0.000 0.538 152 T N -4.556 110.026 114.554 0.047 0.000 3.066 152 T HA 0.333 4.683 4.350 -0.000 0.000 0.176 152 T C 2.137 176.806 174.700 -0.052 0.000 0.826 152 T CA 0.360 62.442 62.100 -0.029 0.000 1.280 152 T CB -0.804 68.000 68.868 -0.107 0.000 2.214 152 T HN -0.088 nan 8.240 nan 0.000 0.399 153 A N 1.162 123.944 122.820 -0.063 0.000 1.933 153 A HA 0.383 4.703 4.320 -0.000 0.000 0.218 153 A C 2.197 179.748 177.584 -0.054 0.000 1.175 153 A CA 1.928 53.934 52.037 -0.051 0.000 0.628 153 A CB -1.706 17.274 19.000 -0.033 0.000 0.814 153 A HN 2.059 nan 8.150 nan 0.000 0.444 154 G N -1.566 107.195 108.800 -0.065 0.000 2.160 154 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 154 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 154 G C 0.015 174.835 174.900 -0.133 0.000 1.022 154 G CA 0.148 45.191 45.100 -0.095 0.000 0.741 154 G HN 0.539 nan 8.290 nan 0.000 0.508 155 L N 0.857 122.002 121.223 -0.130 0.000 2.628 155 L HA 0.209 4.549 4.340 -0.000 0.000 0.274 155 L C 1.800 178.483 176.870 -0.311 0.000 1.209 155 L CA 0.038 54.791 54.840 -0.145 0.000 0.930 155 L CB 0.182 42.202 42.059 -0.066 0.000 1.183 155 L HN 0.449 nan 8.230 nan 0.000 0.492 156 I N 0.216 120.655 120.570 -0.218 0.000 2.938 156 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 156 I C -0.195 175.768 176.117 -0.257 0.000 1.182 156 I CA -0.263 60.878 61.300 -0.265 0.000 1.388 156 I CB 0.275 38.220 38.000 -0.091 0.000 1.390 156 I HN 0.339 nan 8.210 nan 0.000 0.600 157 Y N 3.958 124.269 120.300 0.018 0.000 3.040 157 Y HA 0.238 4.788 4.550 -0.000 0.000 0.392 157 Y C 0.318 176.224 175.900 0.011 0.000 1.105 157 Y CA -0.200 57.904 58.100 0.007 0.000 1.950 157 Y CB -0.921 37.531 38.460 -0.014 0.000 2.014 157 Y HN 0.637 nan 8.280 nan 0.000 0.433 158 Q N -1.998 117.872 119.800 0.116 0.000 2.756 158 Q HA 0.331 4.671 4.340 -0.000 0.000 0.295 158 Q C -0.589 175.449 176.000 0.064 0.000 0.903 158 Q CA -1.193 54.665 55.803 0.092 0.000 0.768 158 Q CB 1.126 29.913 28.738 0.081 0.000 1.472 158 Q HN 0.149 nan 8.270 nan 0.000 0.416 159 N N 0.491 119.226 118.700 0.058 0.000 1.227 159 N HA -0.292 4.448 4.740 -0.000 0.000 0.098 159 N C 0.624 176.148 175.510 0.024 0.000 0.781 159 N CA 1.612 54.678 53.050 0.025 0.000 0.828 159 N CB -0.736 37.750 38.487 -0.001 0.000 0.924 159 N HN 0.875 nan 8.380 nan 0.000 0.694 160 E N 0.311 120.486 120.200 -0.043 0.000 2.110 160 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 160 E C 1.791 178.498 176.600 0.177 0.000 0.988 160 E CA 1.582 57.949 56.400 -0.055 0.000 0.804 160 E CB -0.140 29.401 29.700 -0.266 0.000 0.745 160 E HN 0.470 nan 8.360 nan 0.000 0.458 161 S N 0.473 116.237 115.700 0.106 0.000 2.383 161 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 161 S C 2.112 176.782 174.600 0.116 0.000 1.026 161 S CA 0.976 59.244 58.200 0.114 0.000 0.981 161 S CB -0.393 62.832 63.200 0.041 0.000 0.818 161 S HN 0.437 nan 8.310 nan 0.000 0.472 162 G N 1.298 110.160 108.800 0.103 0.000 2.422 162 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 162 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 162 G C 1.501 176.502 174.900 0.169 0.000 1.140 162 G CA 0.706 45.879 45.100 0.122 0.000 0.775 162 G HN 0.584 nan 8.290 nan 0.000 0.545 163 A N 0.764 123.717 122.820 0.222 0.000 1.930 163 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 163 A C 2.345 180.105 177.584 0.293 0.000 1.175 163 A CA 1.031 53.243 52.037 0.292 0.000 0.627 163 A CB -0.289 18.987 19.000 0.459 0.000 0.815 163 A HN 0.368 nan 8.150 nan 0.000 0.443 164 I N 0.043 120.808 120.570 0.324 0.000 2.179 164 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 164 I C 2.511 178.737 176.117 0.181 0.000 1.088 164 I CA 1.454 62.888 61.300 0.224 0.000 1.357 164 I CB -0.452 37.686 38.000 0.230 0.000 1.051 164 I HN 0.383 nan 8.210 nan 0.000 0.409 165 N N 0.838 119.644 118.700 0.176 0.000 2.069 165 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 165 N C 1.795 177.445 175.510 0.233 0.000 1.031 165 N CA 1.591 54.755 53.050 0.190 0.000 0.852 165 N CB -0.065 38.525 38.487 0.173 0.000 1.018 165 N HN 0.251 nan 8.380 nan 0.000 0.423 166 E N 0.747 121.097 120.200 0.250 0.000 2.051 166 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 166 E C 1.908 178.594 176.600 0.142 0.000 0.991 166 E CA 1.061 57.609 56.400 0.248 0.000 0.799 166 E CB -0.631 29.206 29.700 0.229 0.000 0.748 166 E HN 0.440 nan 8.360 nan 0.000 0.449 167 A N 1.546 124.442 122.820 0.127 0.000 1.908 167 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 167 A C 2.242 179.826 177.584 0.002 0.000 1.181 167 A CA 1.247 53.322 52.037 0.063 0.000 0.627 167 A CB -0.560 18.462 19.000 0.036 0.000 0.818 167 A HN 0.179 nan 8.150 nan 0.000 0.445 168 I N -0.121 120.479 120.570 0.049 0.000 2.286 168 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 168 I C 2.559 178.712 176.117 0.060 0.000 1.115 168 I CA 1.693 63.055 61.300 0.103 0.000 1.392 168 I CB -1.310 36.829 38.000 0.231 0.000 1.065 168 I HN 0.241 nan 8.210 nan 0.000 0.418 169 S N 0.508 116.114 115.700 -0.156 0.000 2.383 169 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 169 S C 1.560 176.014 174.600 -0.243 0.000 1.026 169 S CA 1.242 59.146 58.200 -0.493 0.000 0.981 169 S CB -0.134 62.180 63.200 -1.478 0.000 0.818 169 S HN 0.420 nan 8.310 nan 0.000 0.472 170 D N 1.140 121.534 120.400 -0.010 0.000 2.149 170 D HA 0.033 4.673 4.640 -0.000 0.000 0.201 170 D C 1.805 178.105 176.300 0.000 0.000 0.972 170 D CA 0.638 54.727 54.000 0.148 0.000 0.835 170 D CB -0.266 40.629 40.800 0.157 0.000 0.966 170 D HN 0.347 nan 8.370 nan 0.000 0.476 171 I N 0.007 120.504 120.570 -0.123 0.000 2.113 171 I HA -0.269 3.900 4.170 -0.000 0.000 0.238 171 I C 2.000 177.870 176.117 -0.411 0.000 1.070 171 I CA 0.956 62.065 61.300 -0.318 0.000 1.332 171 I CB -0.194 37.450 38.000 -0.593 0.000 1.044 171 I HN -0.108 nan 8.210 nan 0.000 0.402 172 F N 0.782 120.695 119.950 -0.061 0.000 2.293 172 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 172 F C 2.450 178.150 175.800 -0.167 0.000 1.086 172 F CA 1.198 59.141 58.000 -0.096 0.000 1.375 172 F CB -1.259 37.763 39.000 0.036 0.000 1.045 172 F HN 0.014 nan 8.300 nan 0.000 0.516 173 G N -0.955 107.865 108.800 0.033 0.000 2.418 173 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 173 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 173 G C 1.783 176.632 174.900 -0.085 0.000 1.158 173 G CA 1.466 46.570 45.100 0.006 0.000 0.771 173 G HN 0.280 nan 8.290 nan 0.000 0.545 174 T N 1.369 115.861 114.554 -0.103 0.000 2.737 174 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 174 T C 2.442 177.069 174.700 -0.122 0.000 1.038 174 T CA 0.858 62.867 62.100 -0.151 0.000 1.144 174 T CB -0.230 68.529 68.868 -0.182 0.000 0.866 174 T HN 0.141 nan 8.240 nan 0.000 0.434 175 L N 0.774 121.883 121.223 -0.190 0.000 2.079 175 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 175 L C 2.616 179.310 176.870 -0.295 0.000 1.081 175 L CA 0.907 55.634 54.840 -0.188 0.000 0.752 175 L CB -0.703 41.238 42.059 -0.196 0.000 0.896 175 L HN 0.159 nan 8.230 nan 0.000 0.433 176 V N -0.151 119.482 119.914 -0.470 0.000 2.427 176 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 176 V C 2.476 178.496 176.094 -0.124 0.000 1.051 176 V CA 1.850 63.891 62.300 -0.433 0.000 1.048 176 V CB -0.369 31.223 31.823 -0.386 0.000 0.666 176 V HN 0.502 nan 8.190 nan 0.000 0.456 177 E N -0.287 119.817 120.200 -0.160 0.000 2.110 177 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 177 E C 2.076 178.543 176.600 -0.220 0.000 0.988 177 E CA 1.563 57.839 56.400 -0.207 0.000 0.804 177 E CB -0.172 29.354 29.700 -0.291 0.000 0.745 177 E HN 0.595 nan 8.360 nan 0.000 0.458 178 F N -0.479 119.366 119.950 -0.175 0.000 2.186 178 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 178 F C 2.246 178.030 175.800 -0.026 0.000 1.090 178 F CA 1.385 59.307 58.000 -0.130 0.000 1.307 178 F CB -0.501 38.400 39.000 -0.166 0.000 1.019 178 F HN 0.175 nan 8.300 nan 0.000 0.489 179 Y N 0.581 120.917 120.300 0.060 0.000 2.224 179 Y HA -0.139 4.410 4.550 -0.000 0.000 0.289 179 Y C 2.194 178.118 175.900 0.041 0.000 1.146 179 Y CA 1.206 59.349 58.100 0.071 0.000 1.182 179 Y CB -0.518 38.007 38.460 0.109 0.000 0.983 179 Y HN -0.038 nan 8.280 nan 0.000 0.524 180 A N 0.097 122.920 122.820 0.005 0.000 2.206 180 A HA -0.030 4.290 4.320 -0.000 0.000 0.211 180 A C 1.093 178.627 177.584 -0.082 0.000 1.158 180 A CA 0.795 52.788 52.037 -0.073 0.000 0.761 180 A CB -0.696 18.332 19.000 0.047 0.000 0.801 180 A HN 0.642 nan 8.150 nan 0.000 0.473 181 N N -0.810 117.840 118.700 -0.083 0.000 2.725 181 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 181 N C -0.270 175.180 175.510 -0.101 0.000 1.031 181 N CA 1.057 54.053 53.050 -0.090 0.000 0.720 181 N CB -1.562 36.889 38.487 -0.060 0.000 0.930 181 N HN 0.604 nan 8.380 nan 0.000 0.543 182 K N 1.381 121.703 120.400 -0.131 0.000 2.229 182 K HA 0.150 4.470 4.320 -0.000 0.000 0.247 182 K C -0.169 176.337 176.600 -0.156 0.000 1.117 182 K CA -0.422 55.801 56.287 -0.106 0.000 1.036 182 K CB -0.057 32.395 32.500 -0.080 0.000 1.654 182 K HN 0.268 nan 8.250 nan 0.000 0.405 183 N N 1.896 120.512 118.700 -0.140 0.000 2.708 183 N HA -0.118 4.622 4.740 -0.000 0.000 0.255 183 N C -2.732 172.623 175.510 -0.258 0.000 1.046 183 N CA 0.440 53.401 53.050 -0.148 0.000 0.715 183 N CB -0.772 37.654 38.487 -0.101 0.000 0.895 183 N HN 0.447 nan 8.380 nan 0.000 0.545 184 P HA 0.339 nan 4.420 nan 0.000 0.277 184 P C -0.091 176.797 177.300 -0.686 0.000 1.240 184 P CA 0.126 62.735 63.100 -0.819 0.000 0.798 184 P CB 0.958 31.682 31.700 -1.628 0.000 0.979 185 D N -0.621 119.388 120.400 -0.652 0.000 2.825 185 D HA 0.286 4.926 4.640 -0.000 0.000 0.327 185 D C -1.132 175.029 176.300 -0.232 0.000 1.277 185 D CA -0.577 53.274 54.000 -0.248 0.000 0.950 185 D CB -0.015 40.754 40.800 -0.052 0.000 1.438 185 D HN 0.244 nan 8.370 nan 0.000 0.526 186 W N 0.137 121.514 121.300 0.129 0.000 2.862 186 W HA 0.357 5.017 4.660 -0.000 0.000 0.426 186 W C -0.147 176.404 176.519 0.055 0.000 0.950 186 W CA -0.422 57.009 57.345 0.143 0.000 2.150 186 W CB 0.633 30.202 29.460 0.182 0.000 1.161 186 W HN 0.043 nan 8.180 nan 0.000 0.696 187 E N 0.654 120.947 120.200 0.154 0.000 2.232 187 E HA 0.428 4.778 4.350 -0.000 0.000 0.264 187 E C -0.318 176.308 176.600 0.042 0.000 0.973 187 E CA -0.837 55.632 56.400 0.115 0.000 0.849 187 E CB 2.455 32.215 29.700 0.101 0.000 1.198 187 E HN -0.213 nan 8.360 nan 0.000 0.407 188 I N 0.415 120.989 120.570 0.005 0.000 2.406 188 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 188 I C 1.033 177.105 176.117 -0.076 0.000 0.999 188 I CA -0.171 61.110 61.300 -0.032 0.000 1.124 188 I CB 0.616 38.600 38.000 -0.025 0.000 1.289 188 I HN 0.820 nan 8.210 nan 0.000 0.441 189 G N 5.252 114.028 108.800 -0.040 0.000 2.136 189 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 189 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 189 G C 0.867 175.799 174.900 0.054 0.000 0.989 189 G CA 0.452 45.557 45.100 0.010 0.000 0.682 189 G HN 0.739 nan 8.290 nan 0.000 0.522 190 E N 0.678 120.892 120.200 0.024 0.000 2.274 190 E HA -0.059 4.290 4.350 -0.000 0.000 0.194 190 E C 1.221 177.863 176.600 0.071 0.000 0.996 190 E CA 1.354 57.789 56.400 0.059 0.000 0.840 190 E CB -0.269 29.454 29.700 0.039 0.000 0.772 190 E HN 0.379 nan 8.360 nan 0.000 0.491 191 D N 1.067 121.498 120.400 0.052 0.000 2.269 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 191 D C 1.820 178.175 176.300 0.092 0.000 0.963 191 D CA 1.441 55.472 54.000 0.051 0.000 0.864 191 D CB 0.488 41.302 40.800 0.024 0.000 0.936 191 D HN 0.334 nan 8.370 nan 0.000 0.505 192 V N -2.915 117.093 119.914 0.157 0.000 3.477 192 V HA 0.230 4.349 4.120 -0.000 0.000 0.297 192 V C 0.212 176.488 176.094 0.303 0.000 1.433 192 V CA -0.675 61.763 62.300 0.229 0.000 1.052 192 V CB -0.759 31.231 31.823 0.277 0.000 0.895 192 V HN -0.123 nan 8.190 nan 0.000 0.438 193 Y N 3.663 123.973 120.300 0.017 0.000 2.304 193 Y HA 0.454 5.004 4.550 -0.000 0.000 0.328 193 Y C 1.280 177.048 175.900 -0.220 0.000 1.123 193 Y CA 0.134 58.075 58.100 -0.264 0.000 1.218 193 Y CB 0.757 39.061 38.460 -0.260 0.000 1.207 193 Y HN 0.578 nan 8.280 nan 0.000 0.495 194 T N 5.581 119.620 114.554 -0.857 0.000 2.773 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.474 194 T C -1.802 172.733 174.700 -0.276 0.000 0.782 194 T CA 0.097 61.835 62.100 -0.603 0.000 2.454 194 T CB -0.981 67.415 68.868 -0.787 0.000 1.629 194 T HN 0.687 nan 8.240 nan 0.000 0.500 195 P HA -0.056 nan 4.420 nan 0.000 0.221 195 P C 1.718 178.976 177.300 -0.070 0.000 1.145 195 P CA 1.500 64.557 63.100 -0.072 0.000 0.795 195 P CB -0.475 31.209 31.700 -0.028 0.000 0.775 196 G N -0.733 108.012 108.800 -0.093 0.000 2.744 196 G HA2 0.100 4.060 3.960 -0.000 0.000 0.211 196 G HA3 0.100 4.060 3.960 -0.000 0.000 0.211 196 G C 0.631 175.489 174.900 -0.070 0.000 1.143 196 G CA 0.013 45.071 45.100 -0.071 0.000 0.788 196 G HN 0.272 nan 8.290 nan 0.000 0.534 197 I N 0.949 121.465 120.570 -0.090 0.000 2.439 197 I HA 0.251 4.421 4.170 -0.000 0.000 0.283 197 I C -0.365 175.728 176.117 -0.040 0.000 1.023 197 I CA -0.461 60.798 61.300 -0.068 0.000 1.100 197 I CB 2.196 40.136 38.000 -0.099 0.000 1.238 197 I HN -0.190 nan 8.210 nan 0.000 0.445 198 S N 3.345 119.037 115.700 -0.014 0.000 2.617 198 S HA 0.512 4.982 4.470 -0.000 0.000 0.269 198 S C 1.125 175.742 174.600 0.028 0.000 1.292 198 S CA 0.457 58.661 58.200 0.005 0.000 1.010 198 S CB 1.369 64.572 63.200 0.005 0.000 0.944 198 S HN 1.088 nan 8.310 nan 0.000 0.536 199 G N 1.540 110.366 108.800 0.043 0.000 2.184 199 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.264 199 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.264 199 G C -0.158 174.812 174.900 0.116 0.000 0.975 199 G CA 0.520 45.660 45.100 0.065 0.000 0.642 199 G HN 0.798 nan 8.290 nan 0.000 0.536 200 D N -0.093 120.388 120.400 0.135 0.000 2.588 200 D HA 0.819 5.458 4.640 -0.000 0.000 0.268 200 D C 0.489 176.899 176.300 0.184 0.000 1.176 200 D CA 0.091 54.232 54.000 0.235 0.000 1.080 200 D CB 1.153 42.097 40.800 0.239 0.000 1.186 200 D HN 1.106 nan 8.370 nan 0.000 0.619 201 S N -2.111 113.603 115.700 0.024 0.000 2.655 201 S HA 0.243 4.713 4.470 -0.000 0.000 0.266 201 S C 0.179 174.318 174.600 -0.769 0.000 1.149 201 S CA -0.767 57.322 58.200 -0.185 0.000 0.818 201 S CB 0.461 63.613 63.200 -0.081 0.000 1.130 201 S HN 0.217 nan 8.310 nan 0.000 0.476 202 L N 0.782 121.524 121.223 -0.802 0.000 2.056 202 L HA 0.377 4.717 4.340 -0.000 0.000 0.207 202 L C 1.148 177.637 176.870 -0.636 0.000 1.078 202 L CA 1.747 56.073 54.840 -0.857 0.000 0.749 202 L CB -0.906 40.839 42.059 -0.523 0.000 0.901 202 L HN 0.700 nan 8.230 nan 0.000 0.433 203 R N -2.443 117.830 120.500 -0.378 0.000 2.710 203 R HA 0.451 4.791 4.340 -0.000 0.000 0.270 203 R C -1.083 175.296 176.300 0.132 0.000 1.021 203 R CA -0.493 55.575 56.100 -0.054 0.000 0.889 203 R CB 1.887 32.201 30.300 0.024 0.000 1.243 203 R HN -0.115 nan 8.270 nan 0.000 0.464 204 S N 0.980 116.846 115.700 0.277 0.000 2.500 204 S HA 0.366 4.835 4.470 -0.000 0.000 0.301 204 S C 0.583 175.240 174.600 0.095 0.000 1.092 204 S CA -0.636 57.683 58.200 0.198 0.000 1.030 204 S CB 1.387 64.689 63.200 0.170 0.000 1.031 204 S HN 0.668 nan 8.310 nan 0.000 0.483 205 M N 2.776 122.432 119.600 0.095 0.000 2.287 205 M HA -0.002 4.477 4.480 -0.000 0.000 0.266 205 M C 2.255 178.423 176.300 -0.220 0.000 1.079 205 M CA 1.119 56.449 55.300 0.049 0.000 1.146 205 M CB -0.392 32.374 32.600 0.275 0.000 1.374 205 M HN 0.818 nan 8.290 nan 0.000 0.435 206 S N -0.768 114.657 115.700 -0.459 0.000 2.406 206 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 206 S C 0.578 174.787 174.600 -0.653 0.000 1.020 206 S CA 0.993 58.458 58.200 -1.225 0.000 0.965 206 S CB -0.105 62.378 63.200 -1.195 0.000 0.798 206 S HN 0.393 nan 8.310 nan 0.000 0.488 207 D N 0.927 121.134 120.400 -0.321 0.000 2.472 207 D HA 0.400 5.040 4.640 -0.000 0.000 0.248 207 D C -2.544 173.694 176.300 -0.104 0.000 1.271 207 D CA -2.023 51.856 54.000 -0.201 0.000 0.888 207 D CB 1.458 42.146 40.800 -0.187 0.000 1.337 207 D HN -0.085 nan 8.370 nan 0.000 0.526 208 P HA -0.037 nan 4.420 nan 0.000 0.218 208 P C 1.174 178.502 177.300 0.046 0.000 1.149 208 P CA 0.862 63.987 63.100 0.041 0.000 0.817 208 P CB 0.298 32.039 31.700 0.068 0.000 0.785 209 A N 0.045 122.879 122.820 0.023 0.000 2.121 209 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 209 A C 2.227 179.773 177.584 -0.064 0.000 1.154 209 A CA 1.486 53.535 52.037 0.021 0.000 0.679 209 A CB -1.121 17.911 19.000 0.054 0.000 0.795 209 A HN 0.172 nan 8.150 nan 0.000 0.458 210 K N -1.221 119.068 120.400 -0.185 0.000 2.103 210 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 210 K C 0.549 176.844 176.600 -0.508 0.000 1.048 210 K CA 1.693 57.745 56.287 -0.392 0.000 0.930 210 K CB -0.306 31.849 32.500 -0.574 0.000 0.716 210 K HN 0.501 nan 8.250 nan 0.000 0.444 211 Y N -0.426 119.883 120.300 0.014 0.000 2.607 211 Y HA 0.323 4.873 4.550 -0.000 0.000 0.266 211 Y C 1.127 177.040 175.900 0.022 0.000 1.178 211 Y CA -0.209 57.900 58.100 0.015 0.000 1.226 211 Y CB 0.809 39.270 38.460 0.002 0.000 1.144 211 Y HN 0.308 nan 8.280 nan 0.000 0.528 212 G N -0.363 108.494 108.800 0.095 0.000 2.179 212 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 212 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 212 G C -0.141 174.821 174.900 0.103 0.000 0.977 212 G CA 0.098 45.252 45.100 0.090 0.000 0.641 212 G HN 0.284 nan 8.290 nan 0.000 0.533 213 D N 1.546 122.019 120.400 0.122 0.000 2.283 213 D HA 0.457 5.096 4.640 -0.000 0.000 0.248 213 D C -1.857 174.526 176.300 0.139 0.000 1.072 213 D CA -1.154 52.923 54.000 0.129 0.000 0.929 213 D CB 1.228 42.112 40.800 0.140 0.000 1.182 213 D HN 0.175 nan 8.370 nan 0.000 0.433 214 P HA 0.073 nan 4.420 nan 0.000 0.271 214 P C -0.233 177.196 177.300 0.214 0.000 1.218 214 P CA -0.117 63.097 63.100 0.190 0.000 0.780 214 P CB 0.739 32.558 31.700 0.199 0.000 0.901 215 D N -0.545 120.024 120.400 0.283 0.000 2.563 215 D HA 0.113 4.753 4.640 -0.000 0.000 0.237 215 D C 0.012 176.624 176.300 0.520 0.000 1.282 215 D CA 0.023 54.228 54.000 0.343 0.000 0.816 215 D CB -0.287 40.739 40.800 0.377 0.000 1.066 215 D HN 0.419 nan 8.370 nan 0.000 0.501 216 H N -0.813 118.422 119.070 0.275 0.000 3.079 216 H HA 0.074 4.630 4.556 -0.000 0.000 0.356 216 H C -0.923 174.531 175.328 0.210 0.000 1.221 216 H CA -0.525 55.636 56.048 0.189 0.000 1.185 216 H CB 1.307 30.999 29.762 -0.117 0.000 1.882 216 H HN -0.174 nan 8.280 nan 0.000 0.543 217 Y N 2.773 122.979 120.300 -0.157 0.000 2.352 217 Y HA -0.192 4.357 4.550 -0.000 0.000 0.292 217 Y C 2.386 178.385 175.900 0.164 0.000 1.136 217 Y CA 2.270 60.410 58.100 0.068 0.000 1.227 217 Y CB 0.143 38.603 38.460 0.001 0.000 0.991 217 Y HN 0.544 nan 8.280 nan 0.000 0.545 218 S N -1.069 114.879 115.700 0.414 0.000 2.555 218 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 218 S C 1.374 176.007 174.600 0.054 0.000 0.978 218 S CA 0.593 58.892 58.200 0.164 0.000 0.934 218 S CB -0.315 62.977 63.200 0.153 0.000 0.766 218 S HN 0.456 nan 8.310 nan 0.000 0.533 219 K N 1.475 121.934 120.400 0.098 0.000 2.397 219 K HA 0.157 4.477 4.320 -0.000 0.000 0.202 219 K C 0.520 177.157 176.600 0.063 0.000 1.022 219 K CA -0.376 55.955 56.287 0.073 0.000 1.141 219 K CB 0.340 32.914 32.500 0.124 0.000 0.857 219 K HN 0.550 nan 8.250 nan 0.000 0.514 220 R N 0.459 120.947 120.500 -0.020 0.000 2.784 220 R HA -0.013 4.326 4.340 -0.000 0.000 0.266 220 R C -0.525 175.785 176.300 0.017 0.000 1.044 220 R CA -0.272 55.822 56.100 -0.012 0.000 1.151 220 R CB 0.090 30.278 30.300 -0.186 0.000 1.037 220 R HN -0.071 nan 8.270 nan 0.000 0.478 221 Y N 1.544 121.832 120.300 -0.019 0.000 2.316 221 Y HA 0.105 4.655 4.550 -0.000 0.000 0.331 221 Y C 0.610 176.486 175.900 -0.039 0.000 1.083 221 Y CA 0.322 58.417 58.100 -0.008 0.000 1.206 221 Y CB 1.317 39.796 38.460 0.030 0.000 1.195 221 Y HN 0.834 nan 8.280 nan 0.000 0.497 222 T N 1.268 115.344 114.554 -0.797 0.000 3.040 222 T HA 0.368 4.718 4.350 -0.000 0.000 0.266 222 T C 0.917 175.208 174.700 -0.681 0.000 1.005 222 T CA 0.146 61.903 62.100 -0.572 0.000 0.906 222 T CB -0.271 68.401 68.868 -0.327 0.000 1.082 222 T HN 0.746 nan 8.240 nan 0.000 0.531 223 G N 1.845 109.917 108.800 -1.214 0.000 2.468 223 G HA2 0.359 4.318 3.960 -0.000 0.000 0.264 223 G HA3 0.359 4.318 3.960 -0.000 0.000 0.264 223 G C 0.985 175.818 174.900 -0.111 0.000 1.460 223 G CA 0.513 45.324 45.100 -0.481 0.000 1.060 223 G HN 0.411 nan 8.290 nan 0.000 0.543 224 T N -2.510 112.112 114.554 0.113 0.000 3.010 224 T HA 0.246 4.596 4.350 -0.000 0.000 0.257 224 T C 0.848 175.662 174.700 0.191 0.000 1.020 224 T CA -0.067 62.109 62.100 0.128 0.000 0.938 224 T CB 0.157 69.066 68.868 0.068 0.000 1.049 224 T HN 0.415 nan 8.240 nan 0.000 0.522 225 Q N 1.743 121.714 119.800 0.285 0.000 2.417 225 Q HA 0.199 4.539 4.340 -0.000 0.000 0.241 225 Q C -0.145 175.942 176.000 0.145 0.000 1.008 225 Q CA 0.106 56.008 55.803 0.165 0.000 0.901 225 Q CB 0.376 29.172 28.738 0.096 0.000 1.259 225 Q HN 0.377 nan 8.270 nan 0.000 0.489 226 D N 0.897 121.355 120.400 0.096 0.000 2.746 226 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 226 D C -1.073 175.303 176.300 0.125 0.000 1.129 226 D CA 1.003 55.075 54.000 0.120 0.000 0.691 226 D CB -1.790 39.071 40.800 0.102 0.000 1.077 226 D HN 0.909 nan 8.370 nan 0.000 0.432 227 N N -0.885 117.881 118.700 0.110 0.000 2.714 227 N HA -0.151 4.589 4.740 -0.000 0.000 0.252 227 N C 0.878 176.457 175.510 0.114 0.000 1.014 227 N CA 1.376 54.484 53.050 0.098 0.000 0.735 227 N CB -1.205 37.334 38.487 0.087 0.000 0.924 227 N HN 0.953 nan 8.380 nan 0.000 0.540 228 G N -1.658 107.238 108.800 0.160 0.000 2.149 228 G HA2 0.097 4.056 3.960 -0.000 0.000 0.235 228 G HA3 0.097 4.056 3.960 -0.000 0.000 0.235 228 G C 0.816 175.869 174.900 0.254 0.000 1.018 228 G CA 0.481 45.685 45.100 0.173 0.000 0.728 228 G HN 1.618 nan 8.290 nan 0.000 0.508 229 G N -2.246 106.725 108.800 0.284 0.000 2.149 229 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.235 229 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.235 229 G C 1.763 176.759 174.900 0.160 0.000 1.018 229 G CA 1.505 46.755 45.100 0.251 0.000 0.728 229 G HN 2.169 nan 8.290 nan 0.000 0.508 230 V N -3.084 116.876 119.914 0.077 0.000 2.407 230 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 230 V C 2.038 178.091 176.094 -0.067 0.000 1.055 230 V CA 2.645 64.940 62.300 -0.007 0.000 1.049 230 V CB -0.718 31.043 31.823 -0.103 0.000 0.662 230 V HN 0.540 nan 8.190 nan 0.000 0.455 231 H N -0.580 118.573 119.070 0.138 0.000 2.551 231 H HA 0.393 4.949 4.556 -0.000 0.000 0.266 231 H C 1.893 177.283 175.328 0.103 0.000 0.964 231 H CA 1.154 57.275 56.048 0.121 0.000 1.180 231 H CB 0.127 29.933 29.762 0.073 0.000 1.408 231 H HN 0.433 nan 8.280 nan 0.000 0.563 232 I N -0.140 120.540 120.570 0.184 0.000 2.729 232 I HA -0.091 4.078 4.170 -0.000 0.000 0.256 232 I C 1.347 177.581 176.117 0.195 0.000 1.115 232 I CA 0.383 61.772 61.300 0.148 0.000 1.446 232 I CB 0.111 38.146 38.000 0.059 0.000 1.176 232 I HN 0.131 nan 8.210 nan 0.000 0.446 233 N N 0.797 119.641 118.700 0.239 0.000 2.515 233 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 233 N C 1.867 177.604 175.510 0.378 0.000 1.109 233 N CA 1.042 54.286 53.050 0.324 0.000 0.903 233 N CB -0.123 38.562 38.487 0.331 0.000 0.969 233 N HN 0.329 nan 8.380 nan 0.000 0.450 234 S N -0.815 115.048 115.700 0.273 0.000 2.442 234 S HA -0.062 4.407 4.470 -0.000 0.000 0.236 234 S C 2.105 176.789 174.600 0.140 0.000 1.007 234 S CA 0.988 59.309 58.200 0.201 0.000 0.965 234 S CB -0.766 62.543 63.200 0.182 0.000 0.773 234 S HN 0.301 nan 8.310 nan 0.000 0.504 235 G N 2.007 110.901 108.800 0.158 0.000 2.450 235 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.220 235 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.220 235 G C 1.311 176.266 174.900 0.091 0.000 1.130 235 G CA 0.979 46.151 45.100 0.120 0.000 0.760 235 G HN 0.599 nan 8.290 nan 0.000 0.557 236 I N 0.615 121.264 120.570 0.132 0.000 2.252 236 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 236 I C 2.443 178.526 176.117 -0.055 0.000 1.102 236 I CA 0.519 61.883 61.300 0.106 0.000 1.385 236 I CB -0.091 38.078 38.000 0.282 0.000 1.064 236 I HN 0.065 nan 8.210 nan 0.000 0.414 237 I N 0.684 121.164 120.570 -0.150 0.000 2.286 237 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 237 I C 2.177 178.207 176.117 -0.146 0.000 1.104 237 I CA 1.390 62.575 61.300 -0.191 0.000 1.397 237 I CB -1.679 36.197 38.000 -0.206 0.000 1.072 237 I HN 0.277 nan 8.210 nan 0.000 0.417 238 N N 1.354 120.008 118.700 -0.076 0.000 2.104 238 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 238 N C 1.834 177.299 175.510 -0.075 0.000 1.024 238 N CA 1.268 54.286 53.050 -0.054 0.000 0.853 238 N CB -0.303 38.195 38.487 0.019 0.000 1.008 238 N HN 0.280 nan 8.380 nan 0.000 0.424 239 K N 1.006 121.350 120.400 -0.094 0.000 2.097 239 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 239 K C 1.758 178.252 176.600 -0.177 0.000 1.050 239 K CA 1.125 57.325 56.287 -0.145 0.000 0.938 239 K CB -0.447 31.955 32.500 -0.163 0.000 0.718 239 K HN 0.102 nan 8.250 nan 0.000 0.442 240 A N 0.555 123.232 122.820 -0.238 0.000 1.902 240 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 240 A C 2.366 179.762 177.584 -0.313 0.000 1.181 240 A CA 1.933 53.745 52.037 -0.374 0.000 0.623 240 A CB -1.026 17.522 19.000 -0.754 0.000 0.818 240 A HN 0.415 nan 8.150 nan 0.000 0.443 241 A N -1.472 121.188 122.820 -0.268 0.000 1.898 241 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 241 A C 2.133 179.572 177.584 -0.241 0.000 1.181 241 A CA 1.605 53.480 52.037 -0.270 0.000 0.620 241 A CB -0.843 17.904 19.000 -0.422 0.000 0.819 241 A HN 0.756 nan 8.150 nan 0.000 0.442 242 Y N 0.623 120.697 120.300 -0.376 0.000 2.165 242 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 242 Y C 1.915 177.496 175.900 -0.531 0.000 1.155 242 Y CA 1.985 59.693 58.100 -0.653 0.000 1.164 242 Y CB -0.320 37.770 38.460 -0.617 0.000 0.978 242 Y HN 0.220 nan 8.280 nan 0.000 0.513 243 L N -0.390 120.629 121.223 -0.340 0.000 2.046 243 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 243 L C 2.464 179.139 176.870 -0.325 0.000 1.077 243 L CA 1.521 56.158 54.840 -0.338 0.000 0.747 243 L CB -0.598 41.358 42.059 -0.172 0.000 0.896 243 L HN 0.270 nan 8.230 nan 0.000 0.432 244 I N -0.970 119.454 120.570 -0.243 0.000 2.151 244 I HA -0.355 3.814 4.170 -0.000 0.000 0.243 244 I C 2.828 178.830 176.117 -0.192 0.000 1.080 244 I CA 1.552 62.763 61.300 -0.148 0.000 1.339 244 I CB -0.297 37.686 38.000 -0.028 0.000 1.039 244 I HN 0.221 nan 8.210 nan 0.000 0.409 245 S N -0.177 115.352 115.700 -0.284 0.000 2.335 245 S HA -0.144 4.326 4.470 -0.000 0.000 0.217 245 S C 1.924 176.309 174.600 -0.359 0.000 1.032 245 S CA 1.159 59.201 58.200 -0.263 0.000 0.985 245 S CB 0.031 63.107 63.200 -0.207 0.000 0.896 245 S HN 0.360 nan 8.310 nan 0.000 0.445 246 Q N 0.268 119.677 119.800 -0.652 0.000 2.396 246 Q HA 0.329 4.669 4.340 -0.000 0.000 0.209 246 Q C 1.196 176.932 176.000 -0.440 0.000 0.906 246 Q CA 0.626 56.063 55.803 -0.610 0.000 0.927 246 Q CB 0.043 28.145 28.738 -1.060 0.000 1.069 246 Q HN 0.623 nan 8.270 nan 0.000 0.523 247 G N -0.081 108.484 108.800 -0.391 0.000 2.795 247 G HA2 0.174 4.134 3.960 -0.000 0.000 0.664 247 G HA3 0.174 4.134 3.960 -0.000 0.000 0.664 247 G C 0.029 174.823 174.900 -0.176 0.000 1.381 247 G CA -0.063 44.902 45.100 -0.225 0.000 0.853 247 G HN 0.759 nan 8.290 nan 0.000 0.545 248 G N -2.373 106.378 108.800 -0.081 0.000 2.359 248 G HA2 0.625 4.585 3.960 -0.000 0.000 0.314 248 G HA3 0.625 4.585 3.960 -0.000 0.000 0.314 248 G C -0.719 174.187 174.900 0.011 0.000 1.364 248 G CA 0.519 45.606 45.100 -0.022 0.000 0.978 248 G HN 1.808 nan 8.290 nan 0.000 0.615 249 T N 0.279 114.854 114.554 0.036 0.000 2.812 249 T HA 0.636 4.986 4.350 -0.000 0.000 0.282 249 T C -1.052 173.715 174.700 0.111 0.000 0.990 249 T CA -0.262 61.875 62.100 0.061 0.000 0.960 249 T CB 1.386 70.271 68.868 0.029 0.000 0.948 249 T HN 0.823 nan 8.240 nan 0.000 0.438 250 H N 1.795 120.872 119.070 0.012 0.000 2.924 250 H HA 0.345 4.900 4.556 -0.000 0.000 0.333 250 H C -0.835 174.577 175.328 0.140 0.000 0.979 250 H CA -0.864 55.187 56.048 0.004 0.000 1.326 250 H CB 0.159 29.965 29.762 0.074 0.000 1.600 250 H HN 0.688 nan 8.280 nan 0.000 0.520 251 Y N 3.004 123.139 120.300 -0.275 0.000 3.225 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.211 251 Y C 1.623 177.487 175.900 -0.060 0.000 1.223 251 Y CA 1.724 59.708 58.100 -0.194 0.000 1.284 251 Y CB -1.529 36.785 38.460 -0.242 0.000 1.367 251 Y HN 1.101 nan 8.280 nan 0.000 0.566 252 G N -2.132 106.704 108.800 0.060 0.000 2.179 252 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 252 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 252 G C -0.148 174.795 174.900 0.071 0.000 0.977 252 G CA -0.068 45.065 45.100 0.055 0.000 0.641 252 G HN 0.646 nan 8.290 nan 0.000 0.533 253 V N 1.170 121.147 119.914 0.105 0.000 2.435 253 V HA 0.681 4.800 4.120 -0.000 0.000 0.290 253 V C 0.467 176.610 176.094 0.081 0.000 1.030 253 V CA -0.323 62.034 62.300 0.097 0.000 0.881 253 V CB 1.804 33.703 31.823 0.126 0.000 0.983 253 V HN 0.289 nan 8.190 nan 0.000 0.445 254 S N 3.450 119.180 115.700 0.050 0.000 2.508 254 S HA 0.690 5.160 4.470 -0.000 0.000 0.284 254 S C -0.407 174.203 174.600 0.017 0.000 1.192 254 S CA -0.495 57.723 58.200 0.029 0.000 1.070 254 S CB 1.601 64.811 63.200 0.016 0.000 1.004 254 S HN 0.486 nan 8.310 nan 0.000 0.493 255 V N 3.654 123.566 119.914 -0.003 0.000 2.531 255 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 255 V C -0.292 175.770 176.094 -0.052 0.000 1.034 255 V CA -0.822 61.462 62.300 -0.026 0.000 0.865 255 V CB 1.829 33.626 31.823 -0.044 0.000 0.995 255 V HN 0.652 nan 8.190 nan 0.000 0.424 256 V N 3.894 123.777 119.914 -0.051 0.000 2.488 256 V HA 0.489 4.609 4.120 -0.000 0.000 0.277 256 V C 1.131 177.169 176.094 -0.094 0.000 1.046 256 V CA 0.024 62.285 62.300 -0.065 0.000 0.986 256 V CB 1.349 33.142 31.823 -0.050 0.000 0.989 256 V HN 1.004 nan 8.190 nan 0.000 0.475 257 G N 3.858 112.585 108.800 -0.121 0.000 2.483 257 G HA2 0.428 4.388 3.960 -0.000 0.000 0.248 257 G HA3 0.428 4.388 3.960 -0.000 0.000 0.248 257 G C 0.489 175.314 174.900 -0.126 0.000 1.248 257 G CA -0.290 44.715 45.100 -0.158 0.000 0.838 257 G HN 0.990 nan 8.290 nan 0.000 0.566 258 I N -0.765 119.730 120.570 -0.127 0.000 4.240 258 I HA 0.573 4.743 4.170 -0.000 0.000 0.331 258 I C 0.765 176.817 176.117 -0.107 0.000 1.381 258 I CA -0.002 61.226 61.300 -0.121 0.000 1.136 258 I CB 0.022 37.937 38.000 -0.143 0.000 1.137 258 I HN 0.962 nan 8.210 nan 0.000 0.411 259 G N 1.704 110.441 108.800 -0.105 0.000 2.612 259 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 259 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 259 G C -0.010 174.858 174.900 -0.053 0.000 1.274 259 G CA -0.302 44.750 45.100 -0.081 0.000 0.849 259 G HN 0.225 nan 8.290 nan 0.000 0.595 260 R N -0.421 120.043 120.500 -0.060 0.000 2.093 260 R HA 0.018 4.357 4.340 -0.000 0.000 0.224 260 R C 2.244 178.546 176.300 0.003 0.000 1.101 260 R CA 1.645 57.709 56.100 -0.061 0.000 0.979 260 R CB -0.223 29.947 30.300 -0.217 0.000 0.877 260 R HN 0.677 nan 8.270 nan 0.000 0.441 261 D N 0.550 120.957 120.400 0.011 0.000 2.097 261 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 261 D C 1.530 177.896 176.300 0.109 0.000 0.989 261 D CA 1.374 55.407 54.000 0.056 0.000 0.827 261 D CB 0.279 41.100 40.800 0.035 0.000 0.966 261 D HN 0.028 nan 8.370 nan 0.000 0.456 262 K N -0.388 120.062 120.400 0.083 0.000 2.097 262 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 262 K C 2.060 178.780 176.600 0.201 0.000 1.050 262 K CA 0.694 57.062 56.287 0.135 0.000 0.938 262 K CB -0.204 32.264 32.500 -0.052 0.000 0.718 262 K HN 0.151 nan 8.250 nan 0.000 0.442 263 L N 1.084 122.394 121.223 0.145 0.000 1.990 263 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 263 L C 2.145 179.199 176.870 0.306 0.000 1.072 263 L CA 2.334 57.298 54.840 0.207 0.000 0.755 263 L CB -1.119 40.992 42.059 0.088 0.000 0.889 263 L HN 0.205 nan 8.230 nan 0.000 0.432 264 G N -0.895 108.059 108.800 0.256 0.000 2.476 264 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 264 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 264 G C 1.715 176.990 174.900 0.627 0.000 1.164 264 G CA 1.144 46.511 45.100 0.446 0.000 0.768 264 G HN 0.447 nan 8.290 nan 0.000 0.560 265 K N -0.224 120.454 120.400 0.464 0.000 2.025 265 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 265 K C 2.491 179.332 176.600 0.402 0.000 1.049 265 K CA 0.891 57.436 56.287 0.430 0.000 0.933 265 K CB -0.233 32.456 32.500 0.315 0.000 0.714 265 K HN 0.337 nan 8.250 nan 0.000 0.438 266 I N -0.146 120.650 120.570 0.377 0.000 2.127 266 I HA -0.279 3.890 4.170 -0.000 0.000 0.241 266 I C 1.884 178.132 176.117 0.218 0.000 1.075 266 I CA 1.431 62.892 61.300 0.269 0.000 1.334 266 I CB -0.204 37.940 38.000 0.240 0.000 1.040 266 I HN 0.062 nan 8.210 nan 0.000 0.405 267 F N -0.663 119.459 119.950 0.287 0.000 2.259 267 F HA -0.195 4.331 4.527 -0.000 0.000 0.298 267 F C 2.381 178.411 175.800 0.383 0.000 1.088 267 F CA 1.235 59.414 58.000 0.298 0.000 1.358 267 F CB -0.570 38.562 39.000 0.220 0.000 1.040 267 F HN 0.025 nan 8.300 nan 0.000 0.505 268 Y N 0.749 121.346 120.300 0.495 0.000 2.200 268 Y HA -0.188 4.361 4.550 -0.000 0.000 0.290 268 Y C 2.707 178.650 175.900 0.072 0.000 1.137 268 Y CA 1.695 59.889 58.100 0.156 0.000 1.163 268 Y CB -0.337 38.002 38.460 -0.202 0.000 0.988 268 Y HN -0.089 nan 8.280 nan 0.000 0.518 269 R N 0.198 120.816 120.500 0.197 0.000 2.075 269 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 269 R C 2.347 178.634 176.300 -0.023 0.000 1.126 269 R CA 1.301 57.429 56.100 0.046 0.000 0.963 269 R CB -0.557 29.813 30.300 0.117 0.000 0.858 269 R HN 0.403 nan 8.270 nan 0.000 0.435 270 A N 1.112 123.969 122.820 0.061 0.000 1.908 270 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 270 A C 2.046 179.638 177.584 0.013 0.000 1.181 270 A CA 1.385 53.471 52.037 0.083 0.000 0.627 270 A CB -0.622 18.344 19.000 -0.056 0.000 0.818 270 A HN 0.411 nan 8.150 nan 0.000 0.445 271 L N 0.302 121.511 121.223 -0.023 0.000 2.046 271 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 271 L C 2.549 179.299 176.870 -0.201 0.000 1.077 271 L CA 2.891 57.687 54.840 -0.074 0.000 0.747 271 L CB -0.658 41.360 42.059 -0.068 0.000 0.896 271 L HN 0.527 nan 8.230 nan 0.000 0.432 272 T N -4.892 109.449 114.554 -0.356 0.000 3.065 272 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 272 T C 1.648 176.168 174.700 -0.300 0.000 1.099 272 T CA 0.270 62.147 62.100 -0.371 0.000 1.063 272 T CB 0.110 68.633 68.868 -0.575 0.000 0.948 272 T HN 0.308 nan 8.240 nan 0.000 0.506 273 Q N -0.768 118.817 119.800 -0.357 0.000 2.431 273 Q HA 0.278 4.618 4.340 -0.000 0.000 0.244 273 Q C 0.657 176.283 176.000 -0.624 0.000 0.880 273 Q CA 0.700 56.157 55.803 -0.576 0.000 0.954 273 Q CB 0.474 28.686 28.738 -0.876 0.000 1.105 273 Q HN 0.649 nan 8.270 nan 0.000 0.558 274 Y N -0.653 119.602 120.300 -0.076 0.000 2.452 274 Y HA 0.312 4.861 4.550 -0.000 0.000 0.262 274 Y C 0.734 176.598 175.900 -0.060 0.000 1.089 274 Y CA -0.355 57.706 58.100 -0.066 0.000 1.262 274 Y CB 0.926 39.341 38.460 -0.075 0.000 1.236 274 Y HN -0.134 nan 8.280 nan 0.000 0.512 275 L N 1.426 122.691 121.223 0.069 0.000 2.395 275 L HA 0.353 4.693 4.340 -0.000 0.000 0.269 275 L C 0.711 177.587 176.870 0.010 0.000 1.133 275 L CA -0.182 54.681 54.840 0.038 0.000 0.812 275 L CB 1.072 43.150 42.059 0.032 0.000 1.125 275 L HN 0.165 nan 8.230 nan 0.000 0.452 276 T N -1.364 113.195 114.554 0.008 0.000 2.807 276 T HA 0.429 4.778 4.350 -0.000 0.000 0.277 276 T C -2.226 172.465 174.700 -0.016 0.000 1.006 276 T CA -1.780 60.316 62.100 -0.008 0.000 1.006 276 T CB 1.723 70.590 68.868 -0.003 0.000 1.274 276 T HN 0.215 nan 8.240 nan 0.000 0.569 277 P HA 0.007 nan 4.420 nan 0.000 0.218 277 P C 1.154 178.436 177.300 -0.030 0.000 1.149 277 P CA 1.273 64.347 63.100 -0.043 0.000 0.817 277 P CB -0.104 31.569 31.700 -0.045 0.000 0.785 278 T N -5.709 108.837 114.554 -0.012 0.000 3.215 278 T HA 0.264 4.613 4.350 -0.000 0.000 0.271 278 T C 0.521 175.229 174.700 0.014 0.000 1.012 278 T CA -0.396 61.703 62.100 -0.002 0.000 0.899 278 T CB -0.724 68.141 68.868 -0.004 0.000 1.089 278 T HN -0.210 nan 8.240 nan 0.000 0.552 279 S N 3.938 119.652 115.700 0.023 0.000 2.558 279 S HA 0.243 4.713 4.470 -0.000 0.000 0.291 279 S C 0.648 175.294 174.600 0.076 0.000 1.306 279 S CA -0.359 57.866 58.200 0.041 0.000 1.056 279 S CB 0.101 63.330 63.200 0.049 0.000 0.836 279 S HN 0.888 nan 8.310 nan 0.000 0.504 280 N N 0.844 119.591 118.700 0.079 0.000 2.741 280 N HA 0.397 5.136 4.740 -0.000 0.000 0.310 280 N C 0.316 175.975 175.510 0.248 0.000 1.295 280 N CA -0.928 52.199 53.050 0.128 0.000 0.893 280 N CB -0.280 38.234 38.487 0.045 0.000 1.247 280 N HN 0.287 nan 8.380 nan 0.000 0.596 281 F N -0.422 119.542 119.950 0.023 0.000 2.171 281 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 281 F C 2.673 178.401 175.800 -0.121 0.000 1.090 281 F CA 1.003 59.001 58.000 -0.002 0.000 1.293 281 F CB -1.170 37.836 39.000 0.010 0.000 1.013 281 F HN 0.602 nan 8.300 nan 0.000 0.486 282 S N -0.537 115.187 115.700 0.039 0.000 2.402 282 S HA -0.193 4.276 4.470 -0.000 0.000 0.229 282 S C 1.867 176.395 174.600 -0.120 0.000 1.021 282 S CA 1.215 59.357 58.200 -0.096 0.000 0.974 282 S CB -0.177 62.967 63.200 -0.093 0.000 0.800 282 S HN 0.498 nan 8.310 nan 0.000 0.484 283 Q N -0.041 119.724 119.800 -0.058 0.000 2.245 283 Q HA 0.093 4.433 4.340 -0.000 0.000 0.201 283 Q C 2.062 177.992 176.000 -0.117 0.000 0.955 283 Q CA 0.903 56.657 55.803 -0.081 0.000 0.870 283 Q CB -0.211 28.508 28.738 -0.032 0.000 0.945 283 Q HN 0.500 nan 8.270 nan 0.000 0.461 284 L N 1.037 122.206 121.223 -0.091 0.000 2.046 284 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 284 L C 2.293 178.927 176.870 -0.394 0.000 1.077 284 L CA 1.783 56.543 54.840 -0.134 0.000 0.747 284 L CB -0.358 41.700 42.059 -0.002 0.000 0.896 284 L HN 0.057 nan 8.230 nan 0.000 0.432 285 R N -0.410 119.709 120.500 -0.636 0.000 2.083 285 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 285 R C 2.135 178.103 176.300 -0.552 0.000 1.137 285 R CA 1.547 57.022 56.100 -1.043 0.000 0.951 285 R CB -0.448 29.311 30.300 -0.900 0.000 0.851 285 R HN 0.514 nan 8.270 nan 0.000 0.434 286 A N 0.729 123.334 122.820 -0.359 0.000 1.902 286 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 286 A C 2.378 179.783 177.584 -0.298 0.000 1.181 286 A CA 1.637 53.510 52.037 -0.274 0.000 0.623 286 A CB -0.769 18.106 19.000 -0.209 0.000 0.818 286 A HN 0.557 nan 8.150 nan 0.000 0.443 287 A N -0.194 122.462 122.820 -0.273 0.000 1.902 287 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 287 A C 2.473 179.920 177.584 -0.228 0.000 1.181 287 A CA 2.091 53.979 52.037 -0.248 0.000 0.623 287 A CB -0.923 18.026 19.000 -0.085 0.000 0.818 287 A HN 1.044 nan 8.150 nan 0.000 0.443 288 A N -0.760 121.893 122.820 -0.278 0.000 1.929 288 A HA 0.092 4.411 4.320 -0.000 0.000 0.216 288 A C 2.174 179.667 177.584 -0.152 0.000 1.176 288 A CA 1.555 53.436 52.037 -0.260 0.000 0.628 288 A CB -0.698 18.115 19.000 -0.313 0.000 0.816 288 A HN 0.354 nan 8.150 nan 0.000 0.444 289 V N -0.194 119.614 119.914 -0.177 0.000 2.427 289 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 289 V C 2.704 178.725 176.094 -0.122 0.000 1.051 289 V CA 2.223 64.456 62.300 -0.112 0.000 1.048 289 V CB -0.614 31.133 31.823 -0.127 0.000 0.666 289 V HN 0.680 nan 8.190 nan 0.000 0.456 290 Q N 0.549 120.215 119.800 -0.224 0.000 2.079 290 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 290 Q C 2.327 178.247 176.000 -0.132 0.000 0.974 290 Q CA 2.251 57.888 55.803 -0.277 0.000 0.840 290 Q CB -0.429 27.932 28.738 -0.628 0.000 0.898 290 Q HN 0.622 nan 8.270 nan 0.000 0.430 291 S N 0.312 115.980 115.700 -0.054 0.000 2.348 291 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 291 S C 1.984 176.620 174.600 0.060 0.000 1.033 291 S CA 1.086 59.348 58.200 0.104 0.000 1.010 291 S CB -0.782 62.492 63.200 0.122 0.000 0.891 291 S HN 0.601 nan 8.310 nan 0.000 0.442 292 A N 1.487 124.352 122.820 0.076 0.000 1.908 292 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 292 A C 2.345 180.000 177.584 0.119 0.000 1.181 292 A CA 2.191 54.337 52.037 0.181 0.000 0.627 292 A CB -1.492 17.613 19.000 0.177 0.000 0.818 292 A HN 0.482 nan 8.150 nan 0.000 0.445 293 T N 0.249 114.829 114.554 0.044 0.000 2.684 293 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 293 T C 1.535 176.230 174.700 -0.009 0.000 1.036 293 T CA 1.662 63.773 62.100 0.018 0.000 1.148 293 T CB -0.486 68.371 68.868 -0.020 0.000 0.863 293 T HN 0.495 nan 8.240 nan 0.000 0.436 294 D N 0.967 121.358 120.400 -0.014 0.000 2.123 294 D HA -0.024 4.616 4.640 -0.000 0.000 0.196 294 D C 2.087 178.322 176.300 -0.108 0.000 0.992 294 D CA 0.881 54.867 54.000 -0.022 0.000 0.833 294 D CB -0.353 40.469 40.800 0.038 0.000 0.954 294 D HN 0.323 nan 8.370 nan 0.000 0.455 295 L N -1.257 119.831 121.223 -0.226 0.000 2.127 295 L HA -0.083 4.257 4.340 -0.000 0.000 0.203 295 L C 1.389 177.842 176.870 -0.694 0.000 1.080 295 L CA 0.856 55.364 54.840 -0.554 0.000 0.768 295 L CB -0.075 41.433 42.059 -0.918 0.000 0.924 295 L HN 0.060 nan 8.230 nan 0.000 0.444 296 Y N -0.789 119.528 120.300 0.029 0.000 2.527 296 Y HA 0.515 5.065 4.550 -0.000 0.000 0.247 296 Y C 0.918 176.826 175.900 0.014 0.000 1.138 296 Y CA -0.207 57.906 58.100 0.021 0.000 1.228 296 Y CB 0.542 39.015 38.460 0.022 0.000 1.252 296 Y HN 0.055 nan 8.280 nan 0.000 0.531 297 G N 0.462 109.310 108.800 0.081 0.000 2.788 297 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G C 0.626 175.562 174.900 0.059 0.000 1.147 297 G CA -0.226 44.908 45.100 0.058 0.000 0.755 297 G HN 0.392 nan 8.290 nan 0.000 0.634 298 S N -0.678 115.040 115.700 0.031 0.000 2.469 298 S HA -0.025 4.444 4.470 -0.000 0.000 0.238 298 S C 1.867 176.481 174.600 0.023 0.000 0.998 298 S CA 2.225 60.437 58.200 0.020 0.000 0.957 298 S CB -0.135 63.068 63.200 0.004 0.000 0.764 298 S HN 2.274 nan 8.310 nan 0.000 0.514 299 T N -0.178 114.393 114.554 0.028 0.000 3.215 299 T HA 0.380 4.730 4.350 -0.000 0.000 0.271 299 T C 0.438 175.156 174.700 0.031 0.000 1.012 299 T CA -0.082 62.032 62.100 0.023 0.000 0.899 299 T CB -0.196 68.682 68.868 0.017 0.000 1.089 299 T HN 0.440 nan 8.240 nan 0.000 0.552 300 S N 0.606 116.335 115.700 0.049 0.000 2.614 300 S HA 0.252 4.722 4.470 -0.000 0.000 0.265 300 S C 1.313 175.926 174.600 0.021 0.000 1.303 300 S CA -0.521 57.708 58.200 0.049 0.000 1.000 300 S CB 1.460 64.724 63.200 0.107 0.000 0.935 300 S HN 0.224 nan 8.310 nan 0.000 0.551 301 Q N 0.736 120.532 119.800 -0.006 0.000 2.124 301 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 301 Q C 1.625 177.603 176.000 -0.037 0.000 0.977 301 Q CA 2.091 57.879 55.803 -0.026 0.000 0.850 301 Q CB -0.653 28.058 28.738 -0.045 0.000 0.901 301 Q HN 0.866 nan 8.270 nan 0.000 0.429 302 E N -0.868 119.292 120.200 -0.066 0.000 2.077 302 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 302 E C 1.970 178.584 176.600 0.022 0.000 0.989 302 E CA 1.492 57.842 56.400 -0.084 0.000 0.800 302 E CB -0.253 29.305 29.700 -0.237 0.000 0.746 302 E HN 0.200 nan 8.360 nan 0.000 0.452 303 V N 0.858 120.808 119.914 0.060 0.000 2.358 303 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 303 V C 2.195 178.313 176.094 0.040 0.000 1.047 303 V CA 1.766 64.102 62.300 0.060 0.000 1.035 303 V CB -0.816 31.041 31.823 0.056 0.000 0.658 303 V HN 0.363 nan 8.190 nan 0.000 0.452 304 A N -0.416 122.419 122.820 0.025 0.000 1.902 304 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 304 A C 2.492 180.091 177.584 0.025 0.000 1.181 304 A CA 2.276 54.325 52.037 0.021 0.000 0.623 304 A CB -0.721 18.285 19.000 0.010 0.000 0.818 304 A HN 0.500 nan 8.150 nan 0.000 0.443 305 S N -0.510 115.197 115.700 0.012 0.000 2.382 305 S HA -0.120 4.349 4.470 -0.000 0.000 0.228 305 S C 1.871 176.494 174.600 0.039 0.000 1.027 305 S CA 1.367 59.570 58.200 0.005 0.000 0.991 305 S CB -0.409 62.774 63.200 -0.028 0.000 0.823 305 S HN 0.344 nan 8.310 nan 0.000 0.469 306 V N 1.868 121.828 119.914 0.076 0.000 2.343 306 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 306 V C 2.211 178.448 176.094 0.238 0.000 1.051 306 V CA 1.644 64.045 62.300 0.168 0.000 1.036 306 V CB -0.516 31.408 31.823 0.168 0.000 0.654 306 V HN 0.434 nan 8.190 nan 0.000 0.451 307 K N -0.668 119.816 120.400 0.139 0.000 2.057 307 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 307 K C 2.346 179.026 176.600 0.132 0.000 1.050 307 K CA 1.133 57.500 56.287 0.134 0.000 0.935 307 K CB -0.245 32.292 32.500 0.062 0.000 0.715 307 K HN 0.371 nan 8.250 nan 0.000 0.439 308 Q N 0.413 120.263 119.800 0.083 0.000 2.061 308 Q HA -0.163 4.176 4.340 -0.000 0.000 0.204 308 Q C 2.290 178.329 176.000 0.064 0.000 0.984 308 Q CA 1.812 57.654 55.803 0.065 0.000 0.846 308 Q CB -0.383 28.376 28.738 0.036 0.000 0.902 308 Q HN 0.354 nan 8.270 nan 0.000 0.421 309 A N 0.163 122.998 122.820 0.026 0.000 1.908 309 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 309 A C 1.925 179.448 177.584 -0.102 0.000 1.181 309 A CA 1.384 53.376 52.037 -0.075 0.000 0.627 309 A CB -0.864 18.023 19.000 -0.188 0.000 0.818 309 A HN 0.290 nan 8.150 nan 0.000 0.445 310 F N 0.484 120.443 119.950 0.015 0.000 2.186 310 F HA -0.119 4.407 4.527 -0.000 0.000 0.299 310 F C 2.109 177.905 175.800 -0.007 0.000 1.090 310 F CA 1.485 59.480 58.000 -0.008 0.000 1.307 310 F CB -0.289 38.694 39.000 -0.029 0.000 1.019 310 F HN 0.195 nan 8.300 nan 0.000 0.489 311 D N 0.184 120.685 120.400 0.169 0.000 2.097 311 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 311 D C 2.376 178.752 176.300 0.125 0.000 0.989 311 D CA 1.459 55.528 54.000 0.116 0.000 0.827 311 D CB -0.647 40.211 40.800 0.097 0.000 0.966 311 D HN 0.222 nan 8.370 nan 0.000 0.456 312 A N 0.619 123.525 122.820 0.144 0.000 2.024 312 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 312 A C 2.200 179.973 177.584 0.314 0.000 1.164 312 A CA 1.766 53.946 52.037 0.238 0.000 0.643 312 A CB -0.430 18.713 19.000 0.238 0.000 0.806 312 A HN 0.264 nan 8.150 nan 0.000 0.451 313 V N -4.473 115.525 119.914 0.139 0.000 3.621 313 V HA 0.561 4.680 4.120 -0.000 0.000 0.285 313 V C 1.226 177.084 176.094 -0.393 0.000 1.346 313 V CA 0.561 62.875 62.300 0.023 0.000 1.104 313 V CB -0.747 31.094 31.823 0.029 0.000 0.913 313 V HN 1.457 nan 8.190 nan 0.000 0.432 314 G N 0.195 108.849 108.800 -0.243 0.000 2.132 314 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.234 314 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.234 314 G C -0.053 174.771 174.900 -0.126 0.000 0.989 314 G CA 0.018 44.956 45.100 -0.269 0.000 0.676 314 G HN 0.841 nan 8.290 nan 0.000 0.522 315 V N 0.520 120.402 119.914 -0.053 0.000 2.350 315 V HA 0.593 4.713 4.120 -0.000 0.000 0.276 315 V C 0.526 176.576 176.094 -0.073 0.000 1.028 315 V CA -0.349 61.882 62.300 -0.115 0.000 0.860 315 V CB 1.397 33.264 31.823 0.074 0.000 0.990 315 V HN 0.326 nan 8.190 nan 0.000 0.453 316 K N 0.000 120.321 120.400 -0.131 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 316 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543