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 2gb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQKT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.017 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 2 T N 2.203 116.757 114.554 -0.000 0.000 2.842 2 T HA 0.391 4.744 4.350 0.004 0.000 0.308 2 T C -0.513 174.158 174.700 -0.048 0.000 1.041 2 T CA -0.330 61.726 62.100 -0.073 0.000 0.964 2 T CB 0.660 69.453 68.868 -0.125 0.000 0.972 2 T HN 0.427 nan 8.240 nan 0.000 0.460 3 H N 2.522 121.485 119.070 -0.180 0.000 2.547 3 H HA 0.640 5.199 4.556 0.004 0.000 0.362 3 H C -1.077 174.066 175.328 -0.307 0.000 1.181 3 H CA -0.277 55.723 56.048 -0.079 0.000 1.376 3 H CB 0.469 30.197 29.762 -0.057 0.000 1.488 3 H HN 0.451 nan 8.280 nan 0.000 0.583 4 F N 0.918 120.538 119.950 -0.550 0.000 2.620 4 F HA 0.183 4.712 4.527 0.004 0.000 0.320 4 F C 0.948 176.483 175.800 -0.442 0.000 1.069 4 F CA -0.733 57.076 58.000 -0.317 0.000 0.953 4 F CB 1.815 40.711 39.000 -0.174 0.000 1.322 4 F HN 0.573 nan 8.300 nan 0.000 0.479 5 D N 0.104 120.525 120.400 0.035 0.000 2.137 5 D HA 0.059 4.701 4.640 0.004 0.000 0.202 5 D C -0.088 176.218 176.300 0.010 0.000 0.970 5 D CA 1.546 55.562 54.000 0.027 0.000 0.837 5 D CB 0.340 41.174 40.800 0.056 0.000 0.981 5 D HN 0.008 nan 8.370 nan 0.000 0.475 6 V N 0.976 120.908 119.914 0.029 0.000 2.760 6 V HA 0.384 4.506 4.120 0.004 0.000 0.309 6 V C -0.371 175.689 176.094 -0.058 0.000 1.077 6 V CA -0.751 61.542 62.300 -0.011 0.000 0.910 6 V CB 2.909 34.719 31.823 -0.022 0.000 1.008 6 V HN -0.113 nan 8.190 nan 0.000 0.424 7 I N 3.568 124.097 120.570 -0.069 0.000 2.433 7 I HA 0.541 4.713 4.170 0.004 0.000 0.292 7 I C -0.810 175.253 176.117 -0.090 0.000 1.001 7 I CA -0.882 60.339 61.300 -0.133 0.000 1.119 7 I CB 2.211 40.158 38.000 -0.089 0.000 1.289 7 I HN 0.291 nan 8.210 nan 0.000 0.438 8 V N 7.197 127.037 119.914 -0.122 0.000 2.384 8 V HA 0.315 4.437 4.120 0.004 0.000 0.287 8 V C -0.113 175.944 176.094 -0.062 0.000 1.020 8 V CA -0.679 61.575 62.300 -0.076 0.000 0.850 8 V CB 1.794 33.564 31.823 -0.088 0.000 0.987 8 V HN 0.359 nan 8.190 nan 0.000 0.436 9 V N 4.225 124.141 119.914 0.003 0.000 2.333 9 V HA 0.810 4.932 4.120 0.004 0.000 0.274 9 V C 0.648 176.765 176.094 0.039 0.000 1.028 9 V CA 0.327 62.646 62.300 0.032 0.000 0.851 9 V CB 0.824 32.748 31.823 0.168 0.000 1.000 9 V HN 1.247 nan 8.190 nan 0.000 0.456 10 G N 4.454 113.255 108.800 0.003 0.000 3.055 10 G HA2 0.187 4.149 3.960 0.004 0.000 0.654 10 G HA3 0.187 4.149 3.960 0.004 0.000 0.654 10 G C -0.100 174.819 174.900 0.032 0.000 1.134 10 G CA -0.300 44.824 45.100 0.040 0.000 1.049 10 G HN 1.459 nan 8.290 nan 0.000 0.458 11 A N 1.647 124.481 122.820 0.025 0.000 3.258 11 A HA 0.777 5.099 4.320 0.004 0.000 0.275 11 A C 1.379 178.980 177.584 0.028 0.000 1.452 11 A CA 1.112 53.151 52.037 0.005 0.000 1.120 11 A CB -0.195 18.789 19.000 -0.027 0.000 1.107 11 A HN 1.912 nan 8.150 nan 0.000 0.651 12 G N -0.356 108.477 108.800 0.056 0.000 2.882 12 G HA2 0.356 4.318 3.960 0.004 0.000 0.164 12 G HA3 0.356 4.318 3.960 0.004 0.000 0.164 12 G C 1.208 176.089 174.900 -0.032 0.000 1.429 12 G CA 0.616 45.733 45.100 0.028 0.000 1.059 12 G HN 0.319 nan 8.290 nan 0.000 0.581 13 S N 0.087 115.806 115.700 0.031 0.000 2.369 13 S HA -0.183 4.290 4.470 0.004 0.000 0.225 13 S C 2.461 176.980 174.600 -0.136 0.000 1.043 13 S CA 1.895 60.114 58.200 0.031 0.000 1.074 13 S CB -0.300 62.957 63.200 0.095 0.000 0.962 13 S HN 0.337 nan 8.310 nan 0.000 0.433 14 M N 0.910 120.387 119.600 -0.204 0.000 2.160 14 M HA 0.118 4.600 4.480 0.004 0.000 0.264 14 M C 2.603 178.806 176.300 -0.163 0.000 1.073 14 M CA 1.465 56.609 55.300 -0.261 0.000 1.142 14 M CB -2.188 30.219 32.600 -0.323 0.000 1.358 14 M HN 0.440 nan 8.290 nan 0.000 0.422 15 G N -0.084 108.661 108.800 -0.092 0.000 2.408 15 G HA2 -0.217 3.745 3.960 0.004 0.000 0.217 15 G HA3 -0.217 3.745 3.960 0.004 0.000 0.217 15 G C 1.591 176.437 174.900 -0.089 0.000 1.150 15 G CA 0.830 45.887 45.100 -0.073 0.000 0.776 15 G HN 0.316 nan 8.290 nan 0.000 0.542 16 M N 1.331 120.887 119.600 -0.072 0.000 2.175 16 M HA 0.279 4.762 4.480 0.004 0.000 0.264 16 M C 2.648 178.853 176.300 -0.159 0.000 1.063 16 M CA 1.279 56.546 55.300 -0.054 0.000 1.119 16 M CB -0.353 32.255 32.600 0.014 0.000 1.377 16 M HN 0.224 nan 8.290 nan 0.000 0.415 17 A N -0.441 122.212 122.820 -0.279 0.000 1.902 17 A HA 0.037 4.359 4.320 0.004 0.000 0.217 17 A C 2.333 179.671 177.584 -0.410 0.000 1.181 17 A CA 1.898 53.524 52.037 -0.684 0.000 0.623 17 A CB -1.320 17.363 19.000 -0.528 0.000 0.818 17 A HN 0.572 nan 8.150 nan 0.000 0.443 18 A N -0.441 122.229 122.820 -0.249 0.000 1.902 18 A HA 0.137 4.460 4.320 0.004 0.000 0.217 18 A C 2.418 179.916 177.584 -0.144 0.000 1.181 18 A CA 1.878 53.809 52.037 -0.178 0.000 0.623 18 A CB -1.399 17.520 19.000 -0.134 0.000 0.818 18 A HN 0.730 nan 8.150 nan 0.000 0.443 19 G N -1.448 107.280 108.800 -0.121 0.000 2.440 19 G HA2 -0.301 3.661 3.960 0.004 0.000 0.218 19 G HA3 -0.301 3.661 3.960 0.004 0.000 0.218 19 G C 1.560 176.423 174.900 -0.062 0.000 1.154 19 G CA 1.327 46.377 45.100 -0.084 0.000 0.767 19 G HN 0.677 nan 8.290 nan 0.000 0.552 20 Y N 0.863 121.038 120.300 -0.209 0.000 2.145 20 Y HA -0.132 4.420 4.550 0.004 0.000 0.286 20 Y C 2.997 178.803 175.900 -0.156 0.000 1.145 20 Y CA 2.118 60.113 58.100 -0.175 0.000 1.148 20 Y CB -0.070 38.213 38.460 -0.296 0.000 0.981 20 Y HN 0.132 nan 8.280 nan 0.000 0.507 21 Q N 0.550 120.168 119.800 -0.304 0.000 2.084 21 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 21 Q C 2.417 178.258 176.000 -0.265 0.000 0.978 21 Q CA 1.866 57.463 55.803 -0.343 0.000 0.844 21 Q CB -0.449 28.177 28.738 -0.187 0.000 0.898 21 Q HN 0.589 nan 8.270 nan 0.000 0.426 22 L N -0.113 121.001 121.223 -0.183 0.000 2.027 22 L HA -0.124 4.218 4.340 0.004 0.000 0.206 22 L C 2.501 179.298 176.870 -0.122 0.000 1.074 22 L CA 1.051 55.816 54.840 -0.125 0.000 0.745 22 L CB -0.661 41.346 42.059 -0.087 0.000 0.898 22 L HN 0.107 nan 8.230 nan 0.000 0.433 23 A N -0.069 122.674 122.820 -0.128 0.000 1.940 23 A HA -0.265 4.057 4.320 0.004 0.000 0.219 23 A C 2.342 179.848 177.584 -0.130 0.000 1.176 23 A CA 1.895 53.875 52.037 -0.094 0.000 0.631 23 A CB -0.473 18.493 19.000 -0.057 0.000 0.814 23 A HN 0.297 nan 8.150 nan 0.000 0.446 24 K N -0.562 119.689 120.400 -0.249 0.000 2.211 24 K HA -0.146 4.176 4.320 0.004 0.000 0.204 24 K C 1.553 178.062 176.600 -0.151 0.000 1.047 24 K CA 1.510 57.643 56.287 -0.257 0.000 0.935 24 K CB -0.098 32.117 32.500 -0.474 0.000 0.728 24 K HN 0.645 nan 8.250 nan 0.000 0.452 25 Q N -1.137 118.585 119.800 -0.129 0.000 2.246 25 Q HA 0.126 4.468 4.340 0.004 0.000 0.202 25 Q C 0.394 176.363 176.000 -0.051 0.000 0.883 25 Q CA 0.341 56.096 55.803 -0.080 0.000 0.952 25 Q CB 1.113 29.806 28.738 -0.075 0.000 1.078 25 Q HN 0.496 nan 8.270 nan 0.000 0.493 26 G N 0.674 109.447 108.800 -0.046 0.000 2.143 26 G HA2 -0.250 3.712 3.960 0.004 0.000 0.248 26 G HA3 -0.250 3.712 3.960 0.004 0.000 0.248 26 G C 0.113 175.008 174.900 -0.009 0.000 0.991 26 G CA -0.003 45.084 45.100 -0.021 0.000 0.689 26 G HN 0.250 nan 8.290 nan 0.000 0.522 27 V N 0.961 120.866 119.914 -0.016 0.000 2.455 27 V HA 0.271 4.393 4.120 0.004 0.000 0.273 27 V C 1.132 177.244 176.094 0.029 0.000 1.045 27 V CA -0.308 61.993 62.300 0.002 0.000 0.976 27 V CB 1.566 33.381 31.823 -0.013 0.000 0.993 27 V HN 0.375 nan 8.190 nan 0.000 0.475 28 K N 3.847 124.285 120.400 0.062 0.000 2.351 28 K HA 0.161 4.484 4.320 0.004 0.000 0.287 28 K C -0.197 176.535 176.600 0.219 0.000 1.068 28 K CA 0.166 56.533 56.287 0.134 0.000 0.998 28 K CB -0.000 32.561 32.500 0.101 0.000 0.968 28 K HN 0.813 nan 8.250 nan 0.000 0.464 29 T N 4.592 119.248 114.554 0.170 0.000 2.856 29 T HA 0.378 4.730 4.350 0.004 0.000 0.283 29 T C -1.188 173.381 174.700 -0.219 0.000 1.008 29 T CA -0.758 61.350 62.100 0.014 0.000 0.997 29 T CB 1.256 70.098 68.868 -0.045 0.000 0.992 29 T HN 0.441 nan 8.240 nan 0.000 0.454 30 L N 3.724 124.593 121.223 -0.590 0.000 2.356 30 L HA 0.714 5.056 4.340 0.004 0.000 0.277 30 L C -1.784 174.792 176.870 -0.489 0.000 0.996 30 L CA -0.628 53.668 54.840 -0.906 0.000 0.822 30 L CB 0.966 41.940 42.059 -1.809 0.000 1.256 30 L HN 0.546 nan 8.230 nan 0.000 0.413 31 L N 5.838 126.848 121.223 -0.355 0.000 2.313 31 L HA 0.698 5.040 4.340 0.004 0.000 0.283 31 L C -0.759 175.962 176.870 -0.248 0.000 1.013 31 L CA -0.519 54.180 54.840 -0.236 0.000 0.816 31 L CB 1.993 43.962 42.059 -0.151 0.000 1.236 31 L HN 0.353 nan 8.230 nan 0.000 0.419 32 V N 1.760 121.543 119.914 -0.218 0.000 2.448 32 V HA 0.503 4.625 4.120 0.004 0.000 0.295 32 V C -0.923 175.072 176.094 -0.164 0.000 1.025 32 V CA -0.530 61.638 62.300 -0.220 0.000 0.859 32 V CB 1.906 33.583 31.823 -0.244 0.000 0.988 32 V HN 0.703 nan 8.190 nan 0.000 0.431 33 D N 2.345 122.637 120.400 -0.181 0.000 2.738 33 D HA 0.685 5.328 4.640 0.004 0.000 0.237 33 D C 0.740 176.854 176.300 -0.309 0.000 1.123 33 D CA -0.082 53.810 54.000 -0.180 0.000 0.856 33 D CB 2.386 43.131 40.800 -0.091 0.000 1.552 33 D HN 0.559 nan 8.370 nan 0.000 0.480 34 A N 2.244 124.795 122.820 -0.450 0.000 2.070 34 A HA 0.071 4.394 4.320 0.004 0.000 0.220 34 A C 0.220 177.137 177.584 -1.112 0.000 1.159 34 A CA 1.198 52.752 52.037 -0.805 0.000 0.656 34 A CB -0.341 18.000 19.000 -1.099 0.000 0.800 34 A HN 0.469 nan 8.150 nan 0.000 0.453 35 F N -2.193 117.526 119.950 -0.384 0.000 3.208 35 F HA 0.517 5.047 4.527 0.004 0.000 0.286 35 F C -0.268 175.198 175.800 -0.557 0.000 1.532 35 F CA -1.043 56.679 58.000 -0.464 0.000 1.004 35 F CB 0.412 38.974 39.000 -0.729 0.000 1.777 35 F HN -0.115 nan 8.300 nan 0.000 0.384 36 D N 0.800 121.135 120.400 -0.108 0.000 2.378 36 D HA 0.367 5.010 4.640 0.004 0.000 0.265 36 D C -2.887 173.521 176.300 0.181 0.000 1.229 36 D CA -2.236 51.709 54.000 -0.093 0.000 0.914 36 D CB 0.796 41.520 40.800 -0.126 0.000 1.140 36 D HN -0.088 nan 8.370 nan 0.000 0.516 37 P HA 0.198 nan 4.420 nan 0.000 0.268 37 P C -2.496 174.834 177.300 0.050 0.000 1.204 37 P CA -0.975 62.244 63.100 0.197 0.000 0.768 37 P CB 0.143 31.901 31.700 0.097 0.000 0.842 38 P HA 0.178 nan 4.420 nan 0.000 0.278 38 P C -0.861 176.544 177.300 0.176 0.000 1.238 38 P CA 0.111 63.227 63.100 0.027 0.000 0.794 38 P CB 0.705 32.377 31.700 -0.047 0.000 0.955 39 H N -1.671 117.614 119.070 0.359 0.000 3.048 39 H HA 0.616 5.175 4.556 0.004 0.000 0.296 39 H C 0.316 175.527 175.328 -0.195 0.000 1.508 39 H CA -0.627 55.443 56.048 0.036 0.000 1.250 39 H CB 0.064 29.819 29.762 -0.012 0.000 1.896 39 H HN 0.279 nan 8.280 nan 0.000 0.604 40 T N -3.023 111.416 114.554 -0.192 0.000 3.215 40 T HA 0.267 4.620 4.350 0.004 0.000 0.271 40 T C -0.154 174.138 174.700 -0.681 0.000 1.012 40 T CA -0.202 61.420 62.100 -0.797 0.000 0.899 40 T CB -1.046 67.463 68.868 -0.600 0.000 1.089 40 T HN 0.626 nan 8.240 nan 0.000 0.552 41 N N 0.264 118.876 118.700 -0.147 0.000 2.254 41 N HA 0.340 5.083 4.740 0.004 0.000 0.190 41 N C 1.256 176.926 175.510 0.267 0.000 1.107 41 N CA -0.068 52.915 53.050 -0.112 0.000 0.869 41 N CB 0.619 38.675 38.487 -0.719 0.000 0.983 41 N HN 0.498 nan 8.380 nan 0.000 0.487 42 G N -0.476 108.476 108.800 0.254 0.000 3.134 42 G HA2 0.203 4.166 3.960 0.004 0.000 0.158 42 G HA3 0.203 4.166 3.960 0.004 0.000 0.158 42 G C 0.199 175.204 174.900 0.175 0.000 1.334 42 G CA -0.300 44.998 45.100 0.330 0.000 1.001 42 G HN 0.060 nan 8.290 nan 0.000 0.600 43 S N -0.044 115.715 115.700 0.099 0.000 2.593 43 S HA 0.153 4.625 4.470 0.004 0.000 0.236 43 S C 0.916 175.544 174.600 0.047 0.000 0.991 43 S CA -0.241 58.022 58.200 0.105 0.000 0.963 43 S CB -0.134 63.181 63.200 0.192 0.000 0.865 43 S HN 0.712 nan 8.310 nan 0.000 0.488 44 H N 0.383 119.502 119.070 0.082 0.000 2.672 44 H HA 0.266 4.824 4.556 0.004 0.000 0.277 44 H C 0.459 175.705 175.328 -0.137 0.000 1.074 44 H CA -0.407 55.601 56.048 -0.067 0.000 1.173 44 H CB -0.080 29.667 29.762 -0.026 0.000 1.558 44 H HN 0.480 nan 8.280 nan 0.000 0.539 45 H N -0.170 118.790 119.070 -0.184 0.000 2.523 45 H HA 0.438 4.997 4.556 0.004 0.000 0.317 45 H C 0.951 176.230 175.328 -0.081 0.000 1.511 45 H CA -0.086 55.895 56.048 -0.112 0.000 1.499 45 H CB 0.673 30.364 29.762 -0.119 0.000 1.742 45 H HN 0.206 nan 8.280 nan 0.000 0.750 46 G N -0.209 108.568 108.800 -0.038 0.000 2.159 46 G HA2 -0.272 3.690 3.960 0.004 0.000 0.227 46 G HA3 -0.272 3.690 3.960 0.004 0.000 0.227 46 G C 0.042 174.933 174.900 -0.015 0.000 0.986 46 G CA 0.644 45.724 45.100 -0.033 0.000 0.651 46 G HN 0.731 nan 8.290 nan 0.000 0.523 47 D N -1.390 118.980 120.400 -0.049 0.000 3.587 47 D HA -0.204 4.438 4.640 0.004 0.000 0.199 47 D C 1.083 177.258 176.300 -0.209 0.000 1.393 47 D CA 3.405 57.369 54.000 -0.060 0.000 2.278 47 D CB -1.671 39.166 40.800 0.063 0.000 1.271 47 D HN 1.707 nan 8.370 nan 0.000 0.427 48 T N -1.452 112.863 114.554 -0.397 0.000 2.907 48 T HA 0.829 5.182 4.350 0.004 0.000 0.292 48 T C -0.440 173.897 174.700 -0.605 0.000 1.043 48 T CA -0.995 60.713 62.100 -0.653 0.000 1.003 48 T CB 3.185 71.505 68.868 -0.914 0.000 1.084 48 T HN 0.096 nan 8.240 nan 0.000 0.483 49 R N 1.379 121.681 120.500 -0.329 0.000 2.651 49 R HA 0.465 4.807 4.340 0.004 0.000 0.278 49 R C -0.829 175.585 176.300 0.190 0.000 1.010 49 R CA -0.899 55.196 56.100 -0.007 0.000 0.896 49 R CB 1.908 32.091 30.300 -0.196 0.000 1.211 49 R HN 0.643 nan 8.270 nan 0.000 0.456 50 I N 3.607 124.292 120.570 0.192 0.000 2.474 50 I HA 0.316 4.489 4.170 0.004 0.000 0.287 50 I C 0.707 176.823 176.117 -0.001 0.000 1.048 50 I CA -0.401 60.903 61.300 0.006 0.000 1.383 50 I CB 0.927 38.818 38.000 -0.180 0.000 1.412 50 I HN 0.537 nan 8.210 nan 0.000 0.531 51 I N 7.252 127.822 120.570 -0.000 0.000 2.436 51 I HA 0.430 4.602 4.170 0.004 0.000 0.289 51 I C -0.629 175.460 176.117 -0.047 0.000 1.010 51 I CA -0.507 60.786 61.300 -0.012 0.000 1.098 51 I CB 0.905 38.916 38.000 0.018 0.000 1.266 51 I HN 0.598 nan 8.210 nan 0.000 0.434 52 R N 5.125 125.614 120.500 -0.017 0.000 2.854 52 R HA 0.489 4.832 4.340 0.004 0.000 0.271 52 R C -0.443 175.924 176.300 0.111 0.000 0.994 52 R CA -0.707 55.357 56.100 -0.060 0.000 0.945 52 R CB 1.749 32.083 30.300 0.057 0.000 1.194 52 R HN 0.737 nan 8.270 nan 0.000 0.476 53 H N -0.280 118.847 119.070 0.095 0.000 2.695 53 H HA 0.222 4.780 4.556 0.003 0.000 0.267 53 H C 0.411 175.823 175.328 0.140 0.000 0.973 53 H CA 0.078 56.187 56.048 0.101 0.000 1.223 53 H CB 0.812 30.605 29.762 0.052 0.000 1.442 53 H HN 0.581 nan 8.280 nan 0.000 0.478 54 A N 1.397 124.336 122.820 0.197 0.000 3.048 54 A HA 0.040 4.363 4.320 0.004 0.000 0.264 54 A C -0.972 176.673 177.584 0.101 0.000 1.796 54 A CA 0.038 52.148 52.037 0.121 0.000 1.445 54 A CB -1.601 17.417 19.000 0.030 0.000 1.074 54 A HN 0.408 nan 8.150 nan 0.000 0.621 55 Y N 0.834 121.161 120.300 0.045 0.000 2.585 55 Y HA 0.297 4.849 4.550 0.003 0.000 0.354 55 Y C 1.571 177.491 175.900 0.032 0.000 1.024 55 Y CA 0.352 58.480 58.100 0.047 0.000 1.321 55 Y CB 0.835 39.392 38.460 0.160 0.000 1.151 55 Y HN 0.539 nan 8.280 nan 0.000 0.525 56 G N 2.593 111.326 108.800 -0.112 0.000 2.848 56 G HA2 -0.138 3.824 3.960 0.004 0.000 0.208 56 G HA3 -0.138 3.824 3.960 0.004 0.000 0.208 56 G C 1.221 176.130 174.900 0.015 0.000 1.152 56 G CA 0.137 45.212 45.100 -0.041 0.000 0.789 56 G HN 0.520 nan 8.290 nan 0.000 0.531 57 E N 0.108 120.290 120.200 -0.030 0.000 2.265 57 E HA 0.234 4.586 4.350 0.004 0.000 0.196 57 E C 1.223 178.040 176.600 0.361 0.000 0.996 57 E CA 0.901 57.348 56.400 0.079 0.000 0.832 57 E CB 0.082 29.665 29.700 -0.196 0.000 0.756 57 E HN 0.397 nan 8.360 nan 0.000 0.491 58 G N -0.483 108.566 108.800 0.415 0.000 2.341 58 G HA2 0.179 4.141 3.960 0.004 0.000 0.300 58 G HA3 0.179 4.141 3.960 0.004 0.000 0.300 58 G C -0.056 175.028 174.900 0.306 0.000 1.706 58 G CA -0.379 44.915 45.100 0.323 0.000 0.916 58 G HN 0.052 nan 8.290 nan 0.000 0.716 59 R N 1.179 121.783 120.500 0.174 0.000 2.139 59 R HA -0.074 4.268 4.340 0.004 0.000 0.243 59 R C 1.512 177.871 176.300 0.098 0.000 1.145 59 R CA 2.280 58.503 56.100 0.206 0.000 0.976 59 R CB -0.509 29.933 30.300 0.237 0.000 0.866 59 R HN 0.497 nan 8.270 nan 0.000 0.449 60 E N 0.103 120.275 120.200 -0.046 0.000 2.209 60 E HA -0.162 4.190 4.350 0.004 0.000 0.196 60 E C 1.464 178.009 176.600 -0.092 0.000 0.993 60 E CA 1.310 57.615 56.400 -0.158 0.000 0.819 60 E CB -0.396 29.045 29.700 -0.432 0.000 0.745 60 E HN 0.516 nan 8.360 nan 0.000 0.477 61 Y N -0.509 119.780 120.300 -0.018 0.000 2.293 61 Y HA -0.168 4.384 4.550 0.004 0.000 0.291 61 Y C 2.190 178.146 175.900 0.093 0.000 1.137 61 Y CA 0.701 58.808 58.100 0.011 0.000 1.202 61 Y CB -0.437 38.080 38.460 0.096 0.000 0.990 61 Y HN -0.081 nan 8.280 nan 0.000 0.537 62 V N 0.725 120.731 119.914 0.152 0.000 2.255 62 V HA -0.246 3.877 4.120 0.004 0.000 0.247 62 V C -0.376 175.723 176.094 0.009 0.000 1.051 62 V CA 2.123 64.409 62.300 -0.024 0.000 1.018 62 V CB -1.803 29.678 31.823 -0.569 0.000 0.641 62 V HN 0.276 nan 8.190 nan 0.000 0.445 63 P HA -0.149 nan 4.420 nan 0.000 0.215 63 P C 1.916 179.284 177.300 0.113 0.000 1.153 63 P CA 1.191 64.320 63.100 0.048 0.000 0.853 63 P CB -0.074 31.657 31.700 0.052 0.000 0.788 64 L N -0.511 120.822 121.223 0.183 0.000 2.093 64 L HA -0.049 4.294 4.340 0.004 0.000 0.208 64 L C 2.213 179.266 176.870 0.306 0.000 1.085 64 L CA 1.829 56.824 54.840 0.258 0.000 0.755 64 L CB -1.480 40.713 42.059 0.222 0.000 0.904 64 L HN -0.127 nan 8.230 nan 0.000 0.435 65 A N -0.730 122.296 122.820 0.343 0.000 1.898 65 A HA -0.127 4.195 4.320 0.004 0.000 0.216 65 A C 2.221 179.778 177.584 -0.044 0.000 1.181 65 A CA 1.793 53.918 52.037 0.146 0.000 0.620 65 A CB -0.747 18.337 19.000 0.141 0.000 0.819 65 A HN 0.473 nan 8.150 nan 0.000 0.442 66 L N -1.239 119.933 121.223 -0.085 0.000 2.109 66 L HA -0.124 4.219 4.340 0.004 0.000 0.207 66 L C 2.723 179.536 176.870 -0.095 0.000 1.086 66 L CA 1.458 56.183 54.840 -0.193 0.000 0.760 66 L CB -0.427 41.549 42.059 -0.139 0.000 0.910 66 L HN 0.348 nan 8.230 nan 0.000 0.437 67 R N 0.474 120.963 120.500 -0.018 0.000 2.081 67 R HA -0.105 4.237 4.340 0.004 0.000 0.235 67 R C 2.315 178.567 176.300 -0.079 0.000 1.131 67 R CA 1.984 58.084 56.100 -0.000 0.000 0.960 67 R CB -0.743 29.624 30.300 0.111 0.000 0.856 67 R HN 0.151 nan 8.270 nan 0.000 0.436 68 S N 0.456 116.092 115.700 -0.107 0.000 2.368 68 S HA -0.193 4.280 4.470 0.004 0.000 0.225 68 S C 1.725 176.117 174.600 -0.346 0.000 1.030 68 S CA 1.400 59.413 58.200 -0.312 0.000 0.999 68 S CB -0.380 62.693 63.200 -0.210 0.000 0.844 68 S HN 0.392 nan 8.310 nan 0.000 0.459 69 Q N 1.691 121.417 119.800 -0.123 0.000 2.061 69 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 69 Q C 1.978 177.920 176.000 -0.097 0.000 0.984 69 Q CA 2.001 57.746 55.803 -0.096 0.000 0.846 69 Q CB -0.441 28.217 28.738 -0.133 0.000 0.902 69 Q HN 0.471 nan 8.270 nan 0.000 0.421 70 E N -0.168 120.022 120.200 -0.017 0.000 2.077 70 E HA -0.146 4.206 4.350 0.004 0.000 0.193 70 E C 1.808 178.430 176.600 0.037 0.000 0.989 70 E CA 1.395 57.849 56.400 0.090 0.000 0.800 70 E CB -0.476 29.253 29.700 0.048 0.000 0.746 70 E HN 0.533 nan 8.360 nan 0.000 0.452 71 L N -0.928 120.228 121.223 -0.111 0.000 2.131 71 L HA -0.108 4.235 4.340 0.004 0.000 0.210 71 L C 2.280 179.061 176.870 -0.149 0.000 1.092 71 L CA 1.266 56.006 54.840 -0.167 0.000 0.759 71 L CB -0.464 41.399 42.059 -0.327 0.000 0.903 71 L HN 0.281 nan 8.230 nan 0.000 0.435 72 W N -1.532 119.684 121.300 -0.141 0.000 2.388 72 W HA -0.189 4.473 4.660 0.003 0.000 0.294 72 W C 2.430 178.840 176.519 -0.180 0.000 1.212 72 W CA -0.021 57.185 57.345 -0.232 0.000 1.271 72 W CB -0.318 28.901 29.460 -0.401 0.000 1.126 72 W HN 0.025 nan 8.180 nan 0.000 0.535 73 Y N 0.889 121.249 120.300 0.099 0.000 2.224 73 Y HA -0.211 4.342 4.550 0.004 0.000 0.289 73 Y C 2.208 178.153 175.900 0.075 0.000 1.146 73 Y CA 1.376 59.517 58.100 0.069 0.000 1.182 73 Y CB -0.944 37.534 38.460 0.030 0.000 0.983 73 Y HN 0.091 nan 8.280 nan 0.000 0.524 74 E N -0.625 119.699 120.200 0.207 0.000 2.072 74 E HA -0.205 4.147 4.350 0.004 0.000 0.191 74 E C 2.080 178.753 176.600 0.122 0.000 0.985 74 E CA 1.112 57.599 56.400 0.146 0.000 0.801 74 E CB -0.387 29.384 29.700 0.119 0.000 0.750 74 E HN 0.270 nan 8.360 nan 0.000 0.452 75 L N 1.655 122.931 121.223 0.088 0.000 2.046 75 L HA -0.196 4.146 4.340 0.004 0.000 0.208 75 L C 2.219 179.121 176.870 0.054 0.000 1.077 75 L CA 1.861 56.707 54.840 0.010 0.000 0.747 75 L CB -0.371 41.635 42.059 -0.088 0.000 0.896 75 L HN -0.010 nan 8.230 nan 0.000 0.432 76 E N -0.052 120.221 120.200 0.121 0.000 2.097 76 E HA -0.266 4.087 4.350 0.004 0.000 0.196 76 E C 2.093 178.763 176.600 0.117 0.000 1.000 76 E CA 1.765 58.247 56.400 0.137 0.000 0.804 76 E CB -0.089 29.748 29.700 0.229 0.000 0.740 76 E HN 0.496 nan 8.360 nan 0.000 0.454 77 K N -0.303 120.172 120.400 0.125 0.000 2.296 77 K HA -0.028 4.294 4.320 0.004 0.000 0.200 77 K C 1.726 178.379 176.600 0.090 0.000 1.048 77 K CA 1.063 57.412 56.287 0.104 0.000 0.966 77 K CB 0.125 32.687 32.500 0.104 0.000 0.754 77 K HN 0.211 nan 8.250 nan 0.000 0.466 78 E N -0.160 120.093 120.200 0.089 0.000 2.400 78 E HA -0.010 4.343 4.350 0.004 0.000 0.195 78 E C 0.506 177.159 176.600 0.088 0.000 1.012 78 E CA 0.377 56.834 56.400 0.094 0.000 0.875 78 E CB 0.680 30.449 29.700 0.114 0.000 0.859 78 E HN -0.004 nan 8.360 nan 0.000 0.498 79 T N -0.851 113.742 114.554 0.065 0.000 2.907 79 T HA 0.116 4.468 4.350 0.004 0.000 0.290 79 T C 0.514 175.226 174.700 0.020 0.000 1.066 79 T CA -0.802 61.331 62.100 0.056 0.000 1.012 79 T CB 1.156 70.035 68.868 0.019 0.000 1.184 79 T HN 0.179 nan 8.240 nan 0.000 0.522 80 H N 0.648 119.646 119.070 -0.121 0.000 2.551 80 H HA 0.192 4.750 4.556 0.004 0.000 0.266 80 H C 0.197 175.411 175.328 -0.189 0.000 0.964 80 H CA -0.009 55.943 56.048 -0.161 0.000 1.180 80 H CB -0.370 29.265 29.762 -0.212 0.000 1.408 80 H HN 0.451 nan 8.280 nan 0.000 0.563 81 H N 1.783 120.529 119.070 -0.539 0.000 2.652 81 H HA 0.175 4.733 4.556 0.004 0.000 0.349 81 H C 0.060 175.268 175.328 -0.200 0.000 1.099 81 H CA -0.250 55.563 56.048 -0.392 0.000 1.417 81 H CB 1.639 31.177 29.762 -0.374 0.000 1.457 81 H HN 0.103 nan 8.280 nan 0.000 0.568 82 K N 2.435 122.789 120.400 -0.076 0.000 2.322 82 K HA 0.060 4.382 4.320 0.004 0.000 0.283 82 K C 0.520 177.129 176.600 0.016 0.000 1.042 82 K CA -0.109 56.120 56.287 -0.098 0.000 0.958 82 K CB 0.209 32.508 32.500 -0.335 0.000 0.984 82 K HN 0.392 nan 8.250 nan 0.000 0.473 83 I N 3.450 124.094 120.570 0.123 0.000 3.194 83 I HA 0.203 4.375 4.170 0.004 0.000 0.271 83 I C 0.198 176.457 176.117 0.237 0.000 1.150 83 I CA 0.448 61.833 61.300 0.141 0.000 1.440 83 I CB -0.487 37.564 38.000 0.085 0.000 1.276 83 I HN 0.572 nan 8.210 nan 0.000 0.457 84 F N 0.641 120.636 119.950 0.074 0.000 2.581 84 F HA 0.526 5.055 4.527 0.003 0.000 0.311 84 F C -0.881 174.986 175.800 0.110 0.000 1.113 84 F CA -0.289 57.695 58.000 -0.027 0.000 0.935 84 F CB 1.911 40.809 39.000 -0.171 0.000 1.232 84 F HN -0.312 nan 8.300 nan 0.000 0.445 85 T N 5.108 119.214 114.554 -0.747 0.000 2.824 85 T HA 0.244 4.596 4.350 0.004 0.000 0.282 85 T C -0.673 173.430 174.700 -0.995 0.000 0.993 85 T CA -0.790 61.003 62.100 -0.511 0.000 0.967 85 T CB 1.499 70.357 68.868 -0.017 0.000 0.960 85 T HN 0.548 nan 8.240 nan 0.000 0.441 86 K N 2.922 122.978 120.400 -0.574 0.000 2.155 86 K HA 0.110 4.432 4.320 0.004 0.000 0.240 86 K C 1.490 178.078 176.600 -0.020 0.000 1.193 86 K CA -0.154 55.969 56.287 -0.274 0.000 1.104 86 K CB -0.239 32.358 32.500 0.162 0.000 1.558 86 K HN 0.771 nan 8.250 nan 0.000 0.313 87 T N -0.836 113.702 114.554 -0.027 0.000 3.055 87 T HA 0.110 4.462 4.350 0.004 0.000 0.265 87 T C 0.930 175.738 174.700 0.179 0.000 1.111 87 T CA 0.257 62.427 62.100 0.118 0.000 1.118 87 T CB -0.181 68.769 68.868 0.137 0.000 0.909 87 T HN 0.563 nan 8.240 nan 0.000 0.501 88 G N 0.030 108.886 108.800 0.093 0.000 2.733 88 G HA2 0.050 4.012 3.960 0.004 0.000 0.686 88 G HA3 0.050 4.012 3.960 0.004 0.000 0.686 88 G C -0.916 173.980 174.900 -0.007 0.000 1.373 88 G CA -0.590 44.503 45.100 -0.012 0.000 0.838 88 G HN 0.866 nan 8.290 nan 0.000 0.588 89 V N 1.749 121.539 119.914 -0.207 0.000 2.525 89 V HA 0.643 4.765 4.120 0.004 0.000 0.299 89 V C 0.075 176.179 176.094 0.017 0.000 1.034 89 V CA -0.721 61.529 62.300 -0.085 0.000 0.863 89 V CB 1.541 33.280 31.823 -0.140 0.000 0.999 89 V HN 1.119 nan 8.190 nan 0.000 0.423 90 L N 6.462 127.743 121.223 0.097 0.000 2.289 90 L HA 0.764 5.107 4.340 0.004 0.000 0.285 90 L C -0.562 176.329 176.870 0.035 0.000 1.049 90 L CA 0.157 55.059 54.840 0.103 0.000 0.804 90 L CB 1.664 43.576 42.059 -0.245 0.000 1.195 90 L HN 0.449 nan 8.230 nan 0.000 0.428 91 V N 6.431 126.392 119.914 0.077 0.000 2.487 91 V HA 0.617 4.739 4.120 0.004 0.000 0.298 91 V C -0.579 175.613 176.094 0.163 0.000 1.028 91 V CA -0.402 61.929 62.300 0.052 0.000 0.860 91 V CB 1.248 33.058 31.823 -0.022 0.000 0.991 91 V HN 0.710 nan 8.190 nan 0.000 0.427 92 F N 2.154 122.180 119.950 0.127 0.000 2.685 92 F HA 1.060 5.589 4.527 0.003 0.000 0.315 92 F C -0.048 175.795 175.800 0.072 0.000 1.126 92 F CA -1.116 56.949 58.000 0.108 0.000 0.950 92 F CB 1.705 40.794 39.000 0.149 0.000 1.360 92 F HN 0.804 nan 8.300 nan 0.000 0.469 93 G N -0.132 108.872 108.800 0.341 0.000 2.356 93 G HA2 0.529 4.491 3.960 0.004 0.000 0.294 93 G HA3 0.529 4.491 3.960 0.004 0.000 0.294 93 G C -3.667 170.858 174.900 -0.625 0.000 1.423 93 G CA -1.361 43.676 45.100 -0.105 0.000 0.806 93 G HN 0.481 nan 8.290 nan 0.000 0.527 94 P HA 0.197 nan 4.420 nan 0.000 0.267 94 P C -0.180 176.993 177.300 -0.211 0.000 1.205 94 P CA 0.084 62.812 63.100 -0.620 0.000 0.765 94 P CB 0.447 31.955 31.700 -0.320 0.000 0.828 95 K N 2.519 122.865 120.400 -0.090 0.000 2.484 95 K HA 0.156 4.478 4.320 0.004 0.000 0.280 95 K C 1.434 178.026 176.600 -0.014 0.000 1.013 95 K CA 1.128 57.402 56.287 -0.021 0.000 1.029 95 K CB -0.466 32.046 32.500 0.020 0.000 0.902 95 K HN 0.821 nan 8.250 nan 0.000 0.481 96 G N 2.889 111.685 108.800 -0.007 0.000 2.175 96 G HA2 -0.319 3.643 3.960 0.004 0.000 0.265 96 G HA3 -0.319 3.643 3.960 0.004 0.000 0.265 96 G C 0.312 175.212 174.900 -0.000 0.000 0.979 96 G CA 0.705 45.805 45.100 0.001 0.000 0.663 96 G HN 0.776 nan 8.290 nan 0.000 0.533 97 E N -0.662 119.531 120.200 -0.012 0.000 2.758 97 E HA 0.329 4.682 4.350 0.004 0.000 0.215 97 E C 0.105 176.706 176.600 0.003 0.000 0.985 97 E CA 0.404 56.802 56.400 -0.003 0.000 1.102 97 E CB 1.002 30.698 29.700 -0.006 0.000 1.042 97 E HN 0.249 nan 8.360 nan 0.000 0.480 98 S N 0.005 115.708 115.700 0.006 0.000 2.756 98 S HA 0.509 4.981 4.470 0.004 0.000 0.303 98 S C 0.581 175.209 174.600 0.045 0.000 1.135 98 S CA -0.271 57.952 58.200 0.039 0.000 1.066 98 S CB 1.247 64.477 63.200 0.049 0.000 1.008 98 S HN 0.209 nan 8.310 nan 0.000 0.482 99 A N 4.685 127.542 122.820 0.061 0.000 1.969 99 A HA 0.080 4.402 4.320 0.004 0.000 0.218 99 A C 1.596 179.214 177.584 0.056 0.000 1.169 99 A CA 1.089 53.155 52.037 0.047 0.000 0.635 99 A CB -0.738 18.291 19.000 0.048 0.000 0.810 99 A HN 0.899 nan 8.150 nan 0.000 0.445 100 F N 0.807 120.727 119.950 -0.051 0.000 2.075 100 F HA -0.156 4.374 4.527 0.005 0.000 0.297 100 F C 2.251 178.011 175.800 -0.066 0.000 1.113 100 F CA 1.987 59.939 58.000 -0.079 0.000 1.218 100 F CB -0.481 38.467 39.000 -0.087 0.000 0.984 100 F HN 0.027 nan 8.300 nan 0.000 0.472 101 V N 0.525 120.362 119.914 -0.129 0.000 2.343 101 V HA -0.283 3.839 4.120 0.004 0.000 0.247 101 V C 2.749 178.744 176.094 -0.165 0.000 1.051 101 V CA 1.734 63.917 62.300 -0.195 0.000 1.036 101 V CB -1.588 30.220 31.823 -0.026 0.000 0.654 101 V HN 0.490 nan 8.190 nan 0.000 0.451 102 A N -0.158 122.609 122.820 -0.089 0.000 1.883 102 A HA -0.267 4.055 4.320 0.004 0.000 0.217 102 A C 2.157 179.693 177.584 -0.079 0.000 1.186 102 A CA 2.037 54.039 52.037 -0.059 0.000 0.624 102 A CB -0.511 18.474 19.000 -0.024 0.000 0.822 102 A HN 0.630 nan 8.150 nan 0.000 0.444 103 E N -0.932 119.203 120.200 -0.108 0.000 2.150 103 E HA -0.108 4.244 4.350 0.004 0.000 0.193 103 E C 2.036 178.550 176.600 -0.143 0.000 0.985 103 E CA 1.450 57.791 56.400 -0.099 0.000 0.814 103 E CB -0.271 29.375 29.700 -0.089 0.000 0.752 103 E HN 0.615 nan 8.360 nan 0.000 0.466 104 T N 1.043 115.433 114.554 -0.274 0.000 2.737 104 T HA -0.139 4.213 4.350 0.004 0.000 0.265 104 T C 1.908 176.537 174.700 -0.119 0.000 1.038 104 T CA 1.133 63.066 62.100 -0.278 0.000 1.144 104 T CB -0.124 68.460 68.868 -0.473 0.000 0.866 104 T HN 0.123 nan 8.240 nan 0.000 0.434 105 M N 0.701 120.244 119.600 -0.096 0.000 2.159 105 M HA -0.080 4.403 4.480 0.004 0.000 0.263 105 M C 2.476 178.774 176.300 -0.003 0.000 1.063 105 M CA 1.300 56.582 55.300 -0.031 0.000 1.110 105 M CB -0.267 32.321 32.600 -0.021 0.000 1.374 105 M HN 0.063 nan 8.290 nan 0.000 0.411 106 E N 0.376 120.571 120.200 -0.008 0.000 2.106 106 E HA -0.097 4.255 4.350 0.004 0.000 0.192 106 E C 2.120 178.752 176.600 0.053 0.000 0.984 106 E CA 1.404 57.813 56.400 0.015 0.000 0.806 106 E CB -0.193 29.513 29.700 0.009 0.000 0.750 106 E HN 0.476 nan 8.360 nan 0.000 0.458 107 A N 1.297 124.160 122.820 0.072 0.000 1.902 107 A HA -0.103 4.219 4.320 0.004 0.000 0.217 107 A C 2.406 180.125 177.584 0.225 0.000 1.181 107 A CA 2.056 54.203 52.037 0.184 0.000 0.623 107 A CB -0.559 18.524 19.000 0.139 0.000 0.818 107 A HN 0.269 nan 8.150 nan 0.000 0.443 108 A N -0.262 122.630 122.820 0.119 0.000 1.877 108 A HA -0.174 4.149 4.320 0.004 0.000 0.216 108 A C 2.141 179.788 177.584 0.105 0.000 1.186 108 A CA 2.044 54.150 52.037 0.114 0.000 0.620 108 A CB -0.472 18.566 19.000 0.065 0.000 0.822 108 A HN 0.555 nan 8.150 nan 0.000 0.443 109 K N -0.349 120.092 120.400 0.068 0.000 2.002 109 K HA -0.215 4.108 4.320 0.004 0.000 0.209 109 K C 2.096 178.706 176.600 0.015 0.000 1.048 109 K CA 1.772 58.083 56.287 0.039 0.000 0.930 109 K CB -0.212 32.302 32.500 0.023 0.000 0.714 109 K HN 0.593 nan 8.250 nan 0.000 0.438 110 E N -0.653 119.544 120.200 -0.006 0.000 2.209 110 E HA -0.204 4.149 4.350 0.004 0.000 0.196 110 E C 0.648 177.065 176.600 -0.305 0.000 0.993 110 E CA 1.376 57.687 56.400 -0.149 0.000 0.819 110 E CB 0.099 29.683 29.700 -0.192 0.000 0.745 110 E HN 0.496 nan 8.360 nan 0.000 0.477 111 H N -1.301 117.795 119.070 0.043 0.000 2.592 111 H HA 0.258 4.816 4.556 0.003 0.000 0.279 111 H C 0.038 175.393 175.328 0.045 0.000 1.089 111 H CA 0.511 56.588 56.048 0.048 0.000 1.150 111 H CB 1.038 30.840 29.762 0.066 0.000 1.575 111 H HN -0.021 nan 8.280 nan 0.000 0.547 112 S N 0.873 116.635 115.700 0.103 0.000 3.631 112 S HA -0.176 4.296 4.470 0.004 0.000 0.366 112 S C -0.011 174.649 174.600 0.100 0.000 0.993 112 S CA -0.176 58.073 58.200 0.081 0.000 1.167 112 S CB -1.716 61.519 63.200 0.059 0.000 0.909 112 S HN 0.376 nan 8.310 nan 0.000 0.478 113 L N 1.389 122.683 121.223 0.120 0.000 2.395 113 L HA 0.358 4.700 4.340 0.004 0.000 0.269 113 L C 1.080 178.005 176.870 0.091 0.000 1.133 113 L CA -0.511 54.399 54.840 0.118 0.000 0.812 113 L CB 0.860 43.001 42.059 0.137 0.000 1.125 113 L HN 0.198 nan 8.230 nan 0.000 0.452 114 T N 2.893 117.500 114.554 0.089 0.000 2.737 114 T HA 0.419 4.771 4.350 0.004 0.000 0.296 114 T C -0.105 174.628 174.700 0.055 0.000 0.922 114 T CA -0.345 61.799 62.100 0.074 0.000 1.079 114 T CB 0.458 69.373 68.868 0.079 0.000 0.892 114 T HN 0.447 nan 8.240 nan 0.000 0.514 115 V N 0.499 120.452 119.914 0.066 0.000 3.147 115 V HA 0.719 4.841 4.120 0.004 0.000 0.306 115 V C -1.537 174.633 176.094 0.126 0.000 1.209 115 V CA -1.266 61.075 62.300 0.070 0.000 1.023 115 V CB 2.696 34.552 31.823 0.055 0.000 1.059 115 V HN 0.525 nan 8.190 nan 0.000 0.435 116 D N 2.120 122.643 120.400 0.205 0.000 2.256 116 D HA 0.704 5.347 4.640 0.004 0.000 0.246 116 D C -0.728 175.696 176.300 0.207 0.000 1.042 116 D CA -0.036 54.096 54.000 0.220 0.000 0.841 116 D CB 2.341 43.329 40.800 0.314 0.000 1.223 116 D HN 0.629 nan 8.370 nan 0.000 0.470 117 L N 2.674 123.982 121.223 0.142 0.000 2.307 117 L HA 0.617 4.959 4.340 0.004 0.000 0.284 117 L C -0.079 176.858 176.870 0.112 0.000 1.023 117 L CA -0.740 54.176 54.840 0.126 0.000 0.810 117 L CB 0.963 43.073 42.059 0.086 0.000 1.231 117 L HN 0.205 nan 8.230 nan 0.000 0.423 118 L N 1.083 122.382 121.223 0.128 0.000 2.491 118 L HA 0.844 5.187 4.340 0.004 0.000 0.254 118 L C -1.347 175.582 176.870 0.098 0.000 1.048 118 L CA -0.842 54.055 54.840 0.095 0.000 0.855 118 L CB 2.412 44.519 42.059 0.080 0.000 1.466 118 L HN 0.694 nan 8.230 nan 0.000 0.409 119 E N -0.454 119.785 120.200 0.065 0.000 2.430 119 E HA 0.655 5.007 4.350 0.004 0.000 0.279 119 E C 0.099 176.721 176.600 0.037 0.000 1.003 119 E CA -0.566 55.873 56.400 0.066 0.000 0.801 119 E CB 1.818 31.556 29.700 0.062 0.000 1.313 119 E HN 1.145 nan 8.360 nan 0.000 0.459 120 G N 2.225 111.048 108.800 0.039 0.000 2.634 120 G HA2 -0.463 3.500 3.960 0.004 0.000 0.309 120 G HA3 -0.463 3.500 3.960 0.004 0.000 0.309 120 G C 0.572 175.455 174.900 -0.028 0.000 1.265 120 G CA 0.943 46.045 45.100 0.004 0.000 0.998 120 G HN 0.789 nan 8.290 nan 0.000 0.551 121 D N 0.855 121.234 120.400 -0.035 0.000 2.263 121 D HA 0.018 4.660 4.640 0.004 0.000 0.208 121 D C 2.408 178.679 176.300 -0.050 0.000 0.971 121 D CA 1.749 55.720 54.000 -0.048 0.000 0.867 121 D CB -0.170 40.602 40.800 -0.048 0.000 0.929 121 D HN 0.660 nan 8.370 nan 0.000 0.492 122 E N -0.379 119.796 120.200 -0.041 0.000 2.153 122 E HA -0.156 4.196 4.350 0.004 0.000 0.194 122 E C 2.132 178.689 176.600 -0.072 0.000 0.988 122 E CA 0.619 56.981 56.400 -0.063 0.000 0.811 122 E CB 0.036 29.709 29.700 -0.044 0.000 0.746 122 E HN 0.457 nan 8.360 nan 0.000 0.466 123 I N 1.519 122.089 120.570 0.001 0.000 2.163 123 I HA -0.272 3.900 4.170 0.004 0.000 0.240 123 I C 1.885 178.058 176.117 0.094 0.000 1.081 123 I CA 1.287 62.654 61.300 0.112 0.000 1.353 123 I CB -0.369 37.687 38.000 0.093 0.000 1.054 123 I HN 0.093 nan 8.210 nan 0.000 0.407 124 N N 0.646 119.350 118.700 0.006 0.000 2.223 124 N HA -0.186 4.556 4.740 0.004 0.000 0.185 124 N C 1.745 177.239 175.510 -0.028 0.000 1.016 124 N CA 0.970 54.018 53.050 -0.003 0.000 0.863 124 N CB -0.038 38.420 38.487 -0.049 0.000 0.983 124 N HN 0.351 nan 8.380 nan 0.000 0.429 125 K N 0.837 121.191 120.400 -0.076 0.000 2.062 125 K HA -0.056 4.266 4.320 0.004 0.000 0.205 125 K C 2.165 178.647 176.600 -0.197 0.000 1.051 125 K CA 0.619 56.837 56.287 -0.115 0.000 0.941 125 K CB -0.029 32.401 32.500 -0.116 0.000 0.719 125 K HN 0.099 nan 8.250 nan 0.000 0.440 126 R N -0.090 120.213 120.500 -0.328 0.000 2.092 126 R HA -0.096 4.246 4.340 0.004 0.000 0.231 126 R C 0.004 175.873 176.300 -0.719 0.000 1.119 126 R CA 0.985 56.681 56.100 -0.672 0.000 0.970 126 R CB 0.268 29.863 30.300 -1.175 0.000 0.864 126 R HN 0.156 nan 8.270 nan 0.000 0.440 127 W N 1.726 122.949 121.300 -0.128 0.000 2.453 127 W HA 0.359 5.023 4.660 0.007 0.000 0.298 127 W C -2.566 173.929 176.519 -0.039 0.000 0.983 127 W CA -2.839 54.444 57.345 -0.104 0.000 1.600 127 W CB 0.878 30.219 29.460 -0.197 0.000 1.430 127 W HN -0.055 nan 8.180 nan 0.000 0.422 128 P HA 0.070 nan 4.420 nan 0.000 0.264 128 P C 1.012 178.291 177.300 -0.036 0.000 1.183 128 P CA 1.907 65.011 63.100 0.005 0.000 0.763 128 P CB 0.757 32.430 31.700 -0.046 0.000 0.807 129 G N 2.403 111.166 108.800 -0.062 0.000 2.278 129 G HA2 -0.169 3.793 3.960 0.004 0.000 0.210 129 G HA3 -0.169 3.793 3.960 0.004 0.000 0.210 129 G C 0.019 175.022 174.900 0.172 0.000 1.000 129 G CA -0.484 44.516 45.100 -0.166 0.000 0.635 129 G HN 0.470 nan 8.290 nan 0.000 0.495 130 I N 2.670 123.361 120.570 0.201 0.000 2.359 130 I HA 0.507 4.679 4.170 0.004 0.000 0.294 130 I C 0.231 176.366 176.117 0.029 0.000 0.987 130 I CA -0.044 61.360 61.300 0.173 0.000 1.225 130 I CB 1.872 39.984 38.000 0.188 0.000 1.366 130 I HN 0.225 nan 8.210 nan 0.000 0.466 131 T N 3.896 118.427 114.554 -0.038 0.000 2.991 131 T HA 0.571 4.923 4.350 0.004 0.000 0.347 131 T C -0.458 174.119 174.700 -0.205 0.000 1.122 131 T CA -0.693 61.331 62.100 -0.125 0.000 1.062 131 T CB 0.561 69.342 68.868 -0.145 0.000 1.043 131 T HN 0.339 nan 8.240 nan 0.000 0.491 132 V N 0.539 120.287 119.914 -0.277 0.000 2.881 132 V HA 0.853 4.975 4.120 0.004 0.000 0.316 132 V C -2.804 173.025 176.094 -0.441 0.000 1.070 132 V CA -3.036 58.988 62.300 -0.460 0.000 0.976 132 V CB 1.016 32.413 31.823 -0.710 0.000 1.038 132 V HN 0.478 nan 8.190 nan 0.000 0.446 133 P HA 0.232 nan 4.420 nan 0.000 0.270 133 P C 0.541 177.745 177.300 -0.160 0.000 1.223 133 P CA -0.133 62.769 63.100 -0.329 0.000 0.785 133 P CB 0.463 31.988 31.700 -0.293 0.000 0.923 134 E N 0.729 120.890 120.200 -0.064 0.000 2.338 134 E HA -0.184 4.168 4.350 0.004 0.000 0.197 134 E C 0.869 177.505 176.600 0.059 0.000 1.007 134 E CA 1.101 57.495 56.400 -0.011 0.000 0.849 134 E CB -0.464 29.227 29.700 -0.014 0.000 0.774 134 E HN 0.591 nan 8.360 nan 0.000 0.506 135 N N -0.654 118.118 118.700 0.121 0.000 2.370 135 N HA -0.065 4.677 4.740 0.004 0.000 0.198 135 N C -0.323 175.347 175.510 0.267 0.000 1.156 135 N CA -0.060 53.089 53.050 0.165 0.000 0.839 135 N CB 0.133 38.712 38.487 0.153 0.000 0.989 135 N HN -0.074 nan 8.380 nan 0.000 0.468 136 Y N 1.371 121.668 120.300 -0.005 0.000 2.376 136 Y HA 0.362 4.913 4.550 0.003 0.000 0.325 136 Y C 0.217 176.122 175.900 0.008 0.000 1.199 136 Y CA -1.555 56.545 58.100 0.000 0.000 1.206 136 Y CB 0.879 39.289 38.460 -0.083 0.000 1.229 136 Y HN 0.218 nan 8.280 nan 0.000 0.480 137 N N 0.802 119.584 118.700 0.137 0.000 2.509 137 N HA 0.852 5.594 4.740 0.004 0.000 0.280 137 N C -1.746 173.869 175.510 0.175 0.000 1.306 137 N CA -0.888 52.236 53.050 0.123 0.000 0.782 137 N CB 1.944 40.479 38.487 0.079 0.000 1.493 137 N HN 0.636 nan 8.380 nan 0.000 0.498 138 A N -0.463 122.465 122.820 0.179 0.000 2.609 138 A HA 0.745 5.067 4.320 0.004 0.000 0.291 138 A C -1.632 176.069 177.584 0.194 0.000 1.096 138 A CA -0.798 51.380 52.037 0.235 0.000 0.684 138 A CB 1.162 20.358 19.000 0.326 0.000 1.282 138 A HN 0.824 nan 8.150 nan 0.000 0.412 139 I N 0.476 121.158 120.570 0.188 0.000 2.499 139 I HA 0.723 4.895 4.170 0.004 0.000 0.288 139 I C -1.990 174.266 176.117 0.232 0.000 1.048 139 I CA -0.800 60.599 61.300 0.164 0.000 1.062 139 I CB 1.306 39.342 38.000 0.060 0.000 1.238 139 I HN 0.663 nan 8.210 nan 0.000 0.426 140 F N 7.279 127.300 119.950 0.118 0.000 2.482 140 F HA 0.527 5.055 4.527 0.002 0.000 0.331 140 F C -0.752 175.104 175.800 0.094 0.000 1.115 140 F CA -0.406 57.666 58.000 0.119 0.000 0.955 140 F CB 1.576 40.747 39.000 0.285 0.000 1.136 140 F HN 0.436 nan 8.300 nan 0.000 0.452 141 E N 8.142 127.919 120.200 -0.704 0.000 2.073 141 E HA 0.214 4.566 4.350 0.004 0.000 0.269 141 E C -2.001 173.991 176.600 -1.013 0.000 0.917 141 E CA -1.839 54.210 56.400 -0.586 0.000 0.757 141 E CB 1.329 30.817 29.700 -0.353 0.000 1.111 141 E HN 0.433 nan 8.360 nan 0.000 0.410 142 P HA -0.090 nan 4.420 nan 0.000 0.229 142 P C 0.102 177.341 177.300 -0.101 0.000 1.160 142 P CA 0.954 63.802 63.100 -0.421 0.000 0.777 142 P CB 0.309 32.049 31.700 0.067 0.000 0.814 143 N N -0.537 118.130 118.700 -0.054 0.000 2.230 143 N HA 0.027 4.770 4.740 0.004 0.000 0.202 143 N C 0.726 176.335 175.510 0.166 0.000 1.119 143 N CA -0.214 52.913 53.050 0.128 0.000 0.851 143 N CB 0.227 38.831 38.487 0.196 0.000 0.990 143 N HN 0.196 nan 8.380 nan 0.000 0.497 144 S N -1.165 114.489 115.700 -0.077 0.000 2.677 144 S HA 0.924 5.396 4.470 0.004 0.000 0.290 144 S C 0.633 175.305 174.600 0.120 0.000 1.124 144 S CA -0.193 57.922 58.200 -0.142 0.000 1.017 144 S CB 1.783 64.623 63.200 -0.600 0.000 1.215 144 S HN 0.183 nan 8.310 nan 0.000 0.524 145 G N -1.043 107.845 108.800 0.146 0.000 2.593 145 G HA2 0.408 4.371 3.960 0.004 0.000 0.103 145 G HA3 0.408 4.371 3.960 0.004 0.000 0.103 145 G C -1.817 173.094 174.900 0.019 0.000 1.103 145 G CA 0.007 45.129 45.100 0.037 0.000 1.109 145 G HN 1.169 nan 8.290 nan 0.000 0.516 146 V N 1.127 120.933 119.914 -0.181 0.000 2.588 146 V HA 0.665 4.788 4.120 0.004 0.000 0.304 146 V C -0.338 175.509 176.094 -0.411 0.000 1.042 146 V CA -0.475 61.717 62.300 -0.181 0.000 0.877 146 V CB 1.387 33.170 31.823 -0.065 0.000 0.996 146 V HN 0.603 nan 8.190 nan 0.000 0.425 147 L N 4.023 125.011 121.223 -0.393 0.000 2.325 147 L HA 0.582 4.924 4.340 0.004 0.000 0.278 147 L C -0.928 175.462 176.870 -0.800 0.000 1.023 147 L CA -0.401 54.127 54.840 -0.521 0.000 0.811 147 L CB 1.585 43.347 42.059 -0.495 0.000 1.249 147 L HN 0.480 nan 8.230 nan 0.000 0.431 148 F N 0.945 120.697 119.950 -0.329 0.000 2.384 148 F HA 0.121 4.650 4.527 0.004 0.000 0.359 148 F C 1.593 177.166 175.800 -0.379 0.000 1.143 148 F CA -0.409 57.386 58.000 -0.343 0.000 1.216 148 F CB 0.659 39.482 39.000 -0.295 0.000 1.512 148 F HN 0.595 nan 8.300 nan 0.000 0.573 149 S N 0.588 115.997 115.700 -0.485 0.000 2.370 149 S HA -0.253 4.220 4.470 0.004 0.000 0.226 149 S C 1.661 176.058 174.600 -0.338 0.000 1.033 149 S CA 1.593 59.351 58.200 -0.738 0.000 1.011 149 S CB -0.350 62.004 63.200 -1.409 0.000 0.852 149 S HN 0.664 nan 8.310 nan 0.000 0.457 150 E N 1.616 121.688 120.200 -0.213 0.000 2.110 150 E HA -0.092 4.260 4.350 0.004 0.000 0.193 150 E C 1.984 178.485 176.600 -0.164 0.000 0.988 150 E CA 1.059 57.385 56.400 -0.124 0.000 0.804 150 E CB -0.269 29.393 29.700 -0.064 0.000 0.745 150 E HN 0.477 nan 8.360 nan 0.000 0.458 151 N N 0.488 119.088 118.700 -0.166 0.000 2.120 151 N HA -0.133 4.610 4.740 0.004 0.000 0.188 151 N C 1.751 177.129 175.510 -0.220 0.000 1.024 151 N CA 0.936 53.845 53.050 -0.234 0.000 0.852 151 N CB -0.572 37.839 38.487 -0.126 0.000 1.003 151 N HN 0.201 nan 8.380 nan 0.000 0.424 152 C N 0.617 119.832 119.300 -0.141 0.000 2.436 152 C HA 0.005 4.467 4.460 0.004 0.000 0.277 152 C C 2.710 177.649 174.990 -0.084 0.000 1.241 152 C CA 0.146 59.094 59.018 -0.116 0.000 1.721 152 C CB -1.063 26.701 27.740 0.040 0.000 2.043 152 C HN 0.409 nan 8.230 nan 0.000 0.472 153 I N 0.237 120.809 120.570 0.002 0.000 2.226 153 I HA -0.201 3.972 4.170 0.004 0.000 0.245 153 I C 2.868 178.961 176.117 -0.040 0.000 1.100 153 I CA 1.421 62.729 61.300 0.013 0.000 1.374 153 I CB -0.556 37.359 38.000 -0.143 0.000 1.057 153 I HN 0.318 nan 8.210 nan 0.000 0.413 154 R N 0.991 121.405 120.500 -0.143 0.000 2.081 154 R HA -0.180 4.162 4.340 0.004 0.000 0.235 154 R C 2.390 178.621 176.300 -0.116 0.000 1.131 154 R CA 1.597 57.592 56.100 -0.175 0.000 0.960 154 R CB -0.234 29.841 30.300 -0.374 0.000 0.856 154 R HN 0.366 nan 8.270 nan 0.000 0.436 155 A N 0.050 122.775 122.820 -0.158 0.000 1.877 155 A HA -0.188 4.134 4.320 0.004 0.000 0.216 155 A C 1.908 179.508 177.584 0.027 0.000 1.186 155 A CA 1.222 53.245 52.037 -0.024 0.000 0.620 155 A CB -0.838 18.098 19.000 -0.106 0.000 0.822 155 A HN 0.416 nan 8.150 nan 0.000 0.443 156 Y N -0.163 120.095 120.300 -0.069 0.000 2.207 156 Y HA -0.177 4.375 4.550 0.004 0.000 0.287 156 Y C 2.563 178.477 175.900 0.023 0.000 1.156 156 Y CA 1.410 59.448 58.100 -0.104 0.000 1.182 156 Y CB -0.584 37.814 38.460 -0.103 0.000 0.979 156 Y HN 0.382 nan 8.280 nan 0.000 0.521 157 R N 0.586 121.190 120.500 0.173 0.000 2.066 157 R HA -0.167 4.175 4.340 0.004 0.000 0.232 157 R C 1.971 178.343 176.300 0.121 0.000 1.131 157 R CA 1.855 58.023 56.100 0.113 0.000 0.955 157 R CB -0.176 30.158 30.300 0.057 0.000 0.851 157 R HN 0.383 nan 8.270 nan 0.000 0.432 158 E N 0.405 120.681 120.200 0.127 0.000 2.077 158 E HA -0.198 4.155 4.350 0.004 0.000 0.193 158 E C 2.081 178.777 176.600 0.159 0.000 0.989 158 E CA 1.413 57.898 56.400 0.142 0.000 0.800 158 E CB -0.075 29.735 29.700 0.184 0.000 0.746 158 E HN 0.364 nan 8.360 nan 0.000 0.452 159 L N 0.376 121.720 121.223 0.201 0.000 2.109 159 L HA -0.121 4.222 4.340 0.004 0.000 0.207 159 L C 2.536 179.559 176.870 0.255 0.000 1.086 159 L CA 0.877 55.871 54.840 0.257 0.000 0.760 159 L CB -0.368 41.908 42.059 0.363 0.000 0.910 159 L HN 0.139 nan 8.230 nan 0.000 0.437 160 A N -0.131 122.844 122.820 0.258 0.000 1.898 160 A HA -0.188 4.134 4.320 0.004 0.000 0.216 160 A C 2.183 179.823 177.584 0.093 0.000 1.181 160 A CA 1.412 53.546 52.037 0.161 0.000 0.620 160 A CB -0.379 18.701 19.000 0.134 0.000 0.819 160 A HN 0.409 nan 8.150 nan 0.000 0.442 161 E N -0.219 120.036 120.200 0.091 0.000 2.110 161 E HA -0.114 4.239 4.350 0.004 0.000 0.193 161 E C 2.249 178.889 176.600 0.068 0.000 0.988 161 E CA 0.846 57.286 56.400 0.066 0.000 0.804 161 E CB -0.274 29.462 29.700 0.061 0.000 0.745 161 E HN 0.612 nan 8.360 nan 0.000 0.458 162 A N 1.352 124.222 122.820 0.084 0.000 2.019 162 A HA -0.153 4.170 4.320 0.004 0.000 0.219 162 A C 1.914 179.535 177.584 0.060 0.000 1.164 162 A CA 1.061 53.142 52.037 0.074 0.000 0.644 162 A CB -0.260 18.793 19.000 0.088 0.000 0.805 162 A HN 0.066 nan 8.150 nan 0.000 0.449 163 R N -1.590 118.946 120.500 0.060 0.000 2.334 163 R HA 0.244 4.586 4.340 0.004 0.000 0.220 163 R C 1.119 177.438 176.300 0.032 0.000 0.917 163 R CA 0.529 56.651 56.100 0.037 0.000 1.073 163 R CB 0.065 30.375 30.300 0.017 0.000 1.056 163 R HN 0.656 nan 8.270 nan 0.000 0.506 164 G N 0.042 108.868 108.800 0.043 0.000 2.184 164 G HA2 -0.251 3.712 3.960 0.004 0.000 0.206 164 G HA3 -0.251 3.712 3.960 0.004 0.000 0.206 164 G C 0.231 175.168 174.900 0.062 0.000 0.995 164 G CA -0.196 44.934 45.100 0.050 0.000 0.651 164 G HN 0.448 nan 8.290 nan 0.000 0.511 165 A N 0.599 123.445 122.820 0.043 0.000 2.462 165 A HA 0.576 4.899 4.320 0.004 0.000 0.243 165 A C 0.447 178.041 177.584 0.017 0.000 1.076 165 A CA 0.439 52.490 52.037 0.023 0.000 0.773 165 A CB 0.416 19.416 19.000 0.001 0.000 1.010 165 A HN 0.183 nan 8.150 nan 0.000 0.493 166 K N 1.451 121.839 120.400 -0.021 0.000 2.182 166 K HA 0.552 4.874 4.320 0.004 0.000 0.262 166 K C -1.200 175.319 176.600 -0.136 0.000 0.957 166 K CA -0.509 55.753 56.287 -0.042 0.000 0.842 166 K CB 1.863 34.368 32.500 0.009 0.000 1.099 166 K HN 0.353 nan 8.250 nan 0.000 0.438 167 V N 3.859 123.714 119.914 -0.098 0.000 2.444 167 V HA 0.280 4.403 4.120 0.004 0.000 0.294 167 V C -0.755 175.262 176.094 -0.128 0.000 1.022 167 V CA -1.018 61.209 62.300 -0.122 0.000 0.850 167 V CB 1.612 33.393 31.823 -0.071 0.000 0.992 167 V HN 0.513 nan 8.190 nan 0.000 0.426 168 L N 6.560 127.671 121.223 -0.187 0.000 2.277 168 L HA 0.652 4.994 4.340 0.004 0.000 0.284 168 L C 0.634 177.403 176.870 -0.169 0.000 1.028 168 L CA 0.408 55.143 54.840 -0.175 0.000 0.835 168 L CB 1.342 43.239 42.059 -0.269 0.000 1.215 168 L HN 0.874 nan 8.230 nan 0.000 0.425 169 T N 0.191 114.659 114.554 -0.143 0.000 2.881 169 T HA 0.316 4.668 4.350 0.004 0.000 0.278 169 T C 0.443 175.018 174.700 -0.208 0.000 0.982 169 T CA -0.231 61.720 62.100 -0.248 0.000 0.989 169 T CB 0.446 69.122 68.868 -0.321 0.000 1.058 169 T HN 0.654 nan 8.240 nan 0.000 0.529 170 H N -1.443 117.542 119.070 -0.142 0.000 2.690 170 H HA -0.126 4.432 4.556 0.004 0.000 0.309 170 H C -0.413 174.784 175.328 -0.217 0.000 1.138 170 H CA 1.195 57.125 56.048 -0.196 0.000 1.142 170 H CB -2.446 27.256 29.762 -0.100 0.000 1.410 170 H HN 0.724 nan 8.280 nan 0.000 0.409 171 T N 0.850 115.288 114.554 -0.193 0.000 2.892 171 T HA 0.345 4.697 4.350 0.004 0.000 0.311 171 T C 0.536 175.090 174.700 -0.243 0.000 1.033 171 T CA -0.716 61.281 62.100 -0.172 0.000 0.991 171 T CB 1.785 70.578 68.868 -0.126 0.000 0.981 171 T HN 0.238 nan 8.240 nan 0.000 0.457 172 R N 2.744 123.092 120.500 -0.253 0.000 2.265 172 R HA 0.489 4.831 4.340 0.004 0.000 0.314 172 R C -0.434 175.740 176.300 -0.212 0.000 1.053 172 R CA -0.357 55.573 56.100 -0.284 0.000 0.931 172 R CB 0.444 30.566 30.300 -0.297 0.000 1.024 172 R HN 0.398 nan 8.270 nan 0.000 0.457 173 V N 5.221 125.004 119.914 -0.219 0.000 2.488 173 V HA 0.036 4.159 4.120 0.004 0.000 0.277 173 V C 0.667 176.598 176.094 -0.270 0.000 1.046 173 V CA 0.354 62.504 62.300 -0.250 0.000 0.986 173 V CB 1.370 33.024 31.823 -0.281 0.000 0.989 173 V HN 0.936 nan 8.190 nan 0.000 0.475 174 E N 2.170 122.209 120.200 -0.268 0.000 2.389 174 E HA 0.156 4.508 4.350 0.004 0.000 0.199 174 E C -0.064 176.389 176.600 -0.245 0.000 0.978 174 E CA 0.151 56.432 56.400 -0.199 0.000 0.912 174 E CB 0.629 30.255 29.700 -0.123 0.000 0.907 174 E HN 0.734 nan 8.360 nan 0.000 0.494 175 D N -1.419 118.729 120.400 -0.419 0.000 2.639 175 D HA 0.300 4.942 4.640 0.004 0.000 0.271 175 D C -1.728 174.213 176.300 -0.599 0.000 1.254 175 D CA -0.604 53.177 54.000 -0.364 0.000 0.810 175 D CB 1.239 41.969 40.800 -0.118 0.000 1.351 175 D HN -0.201 nan 8.370 nan 0.000 0.427 176 F N 0.482 120.434 119.950 0.004 0.000 2.576 176 F HA 0.402 4.931 4.527 0.004 0.000 0.313 176 F C -0.181 175.602 175.800 -0.027 0.000 1.078 176 F CA -0.836 57.158 58.000 -0.011 0.000 0.921 176 F CB 1.976 40.968 39.000 -0.014 0.000 1.232 176 F HN -0.057 nan 8.300 nan 0.000 0.459 177 D N 2.844 123.329 120.400 0.142 0.000 2.440 177 D HA 0.373 5.016 4.640 0.004 0.000 0.252 177 D C -1.207 175.093 176.300 -0.001 0.000 1.180 177 D CA -0.224 53.806 54.000 0.051 0.000 0.894 177 D CB 0.841 41.660 40.800 0.031 0.000 1.111 177 D HN 0.206 nan 8.370 nan 0.000 0.544 178 I N 2.118 122.628 120.570 -0.100 0.000 2.359 178 I HA 0.400 4.572 4.170 0.004 0.000 0.294 178 I C 0.535 176.548 176.117 -0.173 0.000 0.987 178 I CA -0.598 60.559 61.300 -0.238 0.000 1.225 178 I CB 1.128 38.723 38.000 -0.674 0.000 1.366 178 I HN 0.186 nan 8.210 nan 0.000 0.466 179 S N 7.046 122.690 115.700 -0.093 0.000 2.638 179 S HA 0.513 4.985 4.470 0.004 0.000 0.302 179 S C -1.742 172.868 174.600 0.017 0.000 1.096 179 S CA -1.015 57.175 58.200 -0.016 0.000 0.953 179 S CB 2.140 65.344 63.200 0.005 0.000 1.107 179 S HN 0.463 nan 8.310 nan 0.000 0.503 180 P HA -0.060 nan 4.420 nan 0.000 0.225 180 P C 0.173 177.499 177.300 0.043 0.000 1.148 180 P CA 1.176 64.313 63.100 0.060 0.000 0.779 180 P CB -0.042 31.687 31.700 0.048 0.000 0.780 181 D N -1.469 118.951 120.400 0.034 0.000 2.563 181 D HA 0.092 4.734 4.640 0.004 0.000 0.237 181 D C -0.012 176.318 176.300 0.050 0.000 1.282 181 D CA -0.278 53.744 54.000 0.036 0.000 0.816 181 D CB 0.217 41.034 40.800 0.027 0.000 1.066 181 D HN 0.146 nan 8.370 nan 0.000 0.501 182 S N -0.813 114.914 115.700 0.045 0.000 2.595 182 S HA 0.579 5.052 4.470 0.004 0.000 0.270 182 S C -0.965 173.657 174.600 0.037 0.000 1.145 182 S CA -0.501 57.741 58.200 0.069 0.000 0.825 182 S CB 1.634 64.890 63.200 0.093 0.000 1.107 182 S HN 0.481 nan 8.310 nan 0.000 0.461 183 V N -1.157 118.789 119.914 0.054 0.000 2.914 183 V HA 0.965 5.087 4.120 0.004 0.000 0.314 183 V C -0.846 175.294 176.094 0.076 0.000 1.084 183 V CA -0.785 61.537 62.300 0.037 0.000 0.963 183 V CB 1.538 33.379 31.823 0.029 0.000 1.025 183 V HN 1.324 nan 8.190 nan 0.000 0.432 184 K N 3.266 123.718 120.400 0.087 0.000 2.525 184 K HA 0.738 5.061 4.320 0.004 0.000 0.254 184 K C -1.288 175.374 176.600 0.104 0.000 0.934 184 K CA -0.793 55.550 56.287 0.095 0.000 0.802 184 K CB 2.279 34.816 32.500 0.062 0.000 1.295 184 K HN 1.040 nan 8.250 nan 0.000 0.433 185 I N -0.475 120.148 120.570 0.088 0.000 2.648 185 I HA 0.555 4.727 4.170 0.004 0.000 0.304 185 I C -0.929 175.166 176.117 -0.038 0.000 1.009 185 I CA -0.754 60.538 61.300 -0.013 0.000 1.114 185 I CB 2.098 40.090 38.000 -0.014 0.000 1.293 185 I HN 0.551 nan 8.210 nan 0.000 0.449 186 E N 3.325 123.436 120.200 -0.148 0.000 2.176 186 E HA 0.524 4.877 4.350 0.004 0.000 0.267 186 E C -0.850 175.680 176.600 -0.115 0.000 0.893 186 E CA -0.690 55.647 56.400 -0.105 0.000 0.761 186 E CB 2.294 31.929 29.700 -0.110 0.000 1.133 186 E HN 0.837 nan 8.360 nan 0.000 0.409 187 T N -1.571 112.953 114.554 -0.050 0.000 2.883 187 T HA 0.534 4.886 4.350 0.004 0.000 0.296 187 T C 0.665 175.346 174.700 -0.032 0.000 1.117 187 T CA -0.383 61.688 62.100 -0.048 0.000 1.006 187 T CB 1.592 70.458 68.868 -0.003 0.000 1.191 187 T HN 0.309 nan 8.240 nan 0.000 0.508 188 A N 0.847 123.642 122.820 -0.041 0.000 2.121 188 A HA 0.059 4.381 4.320 0.004 0.000 0.218 188 A C 1.695 179.273 177.584 -0.011 0.000 1.154 188 A CA 1.269 53.287 52.037 -0.032 0.000 0.679 188 A CB -1.104 17.872 19.000 -0.040 0.000 0.795 188 A HN 0.900 nan 8.150 nan 0.000 0.458 189 N N -1.016 117.694 118.700 0.016 0.000 2.270 189 N HA 0.396 5.139 4.740 0.004 0.000 0.198 189 N C 0.399 175.952 175.510 0.072 0.000 1.117 189 N CA 0.359 53.439 53.050 0.050 0.000 0.845 189 N CB 0.493 39.022 38.487 0.070 0.000 0.980 189 N HN 0.579 nan 8.380 nan 0.000 0.486 190 G N -0.628 108.186 108.800 0.022 0.000 2.357 190 G HA2 -0.075 3.888 3.960 0.004 0.000 0.643 190 G HA3 -0.075 3.888 3.960 0.004 0.000 0.643 190 G C -1.282 173.516 174.900 -0.170 0.000 1.358 190 G CA -0.974 44.059 45.100 -0.111 0.000 0.986 190 G HN 0.008 nan 8.290 nan 0.000 0.620 191 S N -0.449 115.044 115.700 -0.344 0.000 2.549 191 S HA 0.867 5.339 4.470 0.004 0.000 0.297 191 S C -1.144 173.134 174.600 -0.536 0.000 1.115 191 S CA -0.344 57.705 58.200 -0.251 0.000 1.059 191 S CB 1.284 64.402 63.200 -0.137 0.000 1.046 191 S HN 0.556 nan 8.310 nan 0.000 0.506 192 Y N 0.258 120.575 120.300 0.028 0.000 2.524 192 Y HA 0.566 5.119 4.550 0.004 0.000 0.347 192 Y C 0.537 176.486 175.900 0.081 0.000 1.005 192 Y CA -0.884 57.265 58.100 0.081 0.000 1.025 192 Y CB 2.080 40.587 38.460 0.077 0.000 1.275 192 Y HN 0.708 nan 8.280 nan 0.000 0.460 193 T N -0.617 114.092 114.554 0.258 0.000 2.916 193 T HA 1.006 5.358 4.350 0.004 0.000 0.292 193 T C -0.668 174.079 174.700 0.079 0.000 1.055 193 T CA -0.598 61.613 62.100 0.185 0.000 1.009 193 T CB 2.117 71.117 68.868 0.218 0.000 1.118 193 T HN 1.093 nan 8.240 nan 0.000 0.497 194 A N 0.702 123.525 122.820 0.006 0.000 2.564 194 A HA 0.656 4.978 4.320 0.004 0.000 0.291 194 A C -0.142 177.456 177.584 0.024 0.000 1.102 194 A CA -0.651 51.256 52.037 -0.217 0.000 0.660 194 A CB 0.598 19.555 19.000 -0.071 0.000 1.283 194 A HN 0.692 nan 8.150 nan 0.000 0.430 195 D N 0.284 120.708 120.400 0.039 0.000 2.213 195 D HA 0.110 4.752 4.640 0.004 0.000 0.205 195 D C 0.028 176.362 176.300 0.055 0.000 0.961 195 D CA 1.312 55.378 54.000 0.111 0.000 0.853 195 D CB 0.270 41.143 40.800 0.122 0.000 0.967 195 D HN 0.331 nan 8.370 nan 0.000 0.496 196 K N 0.212 120.629 120.400 0.028 0.000 2.477 196 K HA 0.502 4.824 4.320 0.004 0.000 0.255 196 K C -1.073 175.531 176.600 0.006 0.000 0.952 196 K CA -0.933 55.364 56.287 0.017 0.000 0.826 196 K CB 2.938 35.446 32.500 0.013 0.000 1.331 196 K HN -0.086 nan 8.250 nan 0.000 0.437 197 L N 2.023 123.248 121.223 0.003 0.000 2.385 197 L HA 0.579 4.922 4.340 0.004 0.000 0.273 197 L C -1.342 175.524 176.870 -0.007 0.000 0.990 197 L CA -0.465 54.377 54.840 0.002 0.000 0.821 197 L CB 1.412 43.476 42.059 0.008 0.000 1.279 197 L HN 0.594 nan 8.230 nan 0.000 0.412 198 I N 5.313 125.877 120.570 -0.010 0.000 2.406 198 I HA 0.473 4.645 4.170 0.004 0.000 0.290 198 I C -0.918 175.200 176.117 0.001 0.000 0.999 198 I CA -0.880 60.413 61.300 -0.012 0.000 1.124 198 I CB 2.016 40.000 38.000 -0.026 0.000 1.289 198 I HN 0.270 nan 8.210 nan 0.000 0.441 199 V N 5.076 124.989 119.914 -0.002 0.000 2.357 199 V HA 0.395 4.518 4.120 0.004 0.000 0.284 199 V C -0.027 176.097 176.094 0.050 0.000 1.018 199 V CA -0.384 61.926 62.300 0.017 0.000 0.841 199 V CB 1.363 33.148 31.823 -0.062 0.000 0.991 199 V HN 0.863 nan 8.190 nan 0.000 0.437 200 S N 3.702 119.450 115.700 0.080 0.000 2.486 200 S HA 0.420 4.892 4.470 0.004 0.000 0.144 200 S C -0.045 174.645 174.600 0.150 0.000 1.542 200 S CA -0.590 57.675 58.200 0.108 0.000 1.262 200 S CB 0.318 63.551 63.200 0.057 0.000 1.462 200 S HN 0.583 nan 8.310 nan 0.000 0.381 201 M N 2.106 121.822 119.600 0.193 0.000 2.505 201 M HA 0.296 4.778 4.480 0.004 0.000 0.230 201 M C 1.532 178.061 176.300 0.382 0.000 1.153 201 M CA 0.412 55.869 55.300 0.262 0.000 0.997 201 M CB -0.384 32.381 32.600 0.276 0.000 1.606 201 M HN 0.896 nan 8.290 nan 0.000 0.481 202 G N 1.536 110.529 108.800 0.322 0.000 2.614 202 G HA2 -0.411 3.551 3.960 0.004 0.000 0.303 202 G HA3 -0.411 3.551 3.960 0.004 0.000 0.303 202 G C 0.887 175.965 174.900 0.295 0.000 1.270 202 G CA 0.472 45.775 45.100 0.338 0.000 0.988 202 G HN 0.497 nan 8.290 nan 0.000 0.551 203 A N -1.350 121.609 122.820 0.232 0.000 2.032 203 A HA -0.055 4.267 4.320 0.004 0.000 0.221 203 A C 2.101 179.648 177.584 -0.062 0.000 1.165 203 A CA 2.267 54.290 52.037 -0.023 0.000 0.645 203 A CB -0.544 18.273 19.000 -0.305 0.000 0.807 203 A HN 0.733 nan 8.150 nan 0.000 0.453 204 W N 0.023 121.395 121.300 0.120 0.000 2.825 204 W HA -0.026 4.636 4.660 0.004 0.000 0.243 204 W C 1.462 178.039 176.519 0.097 0.000 1.293 204 W CA 0.632 58.040 57.345 0.105 0.000 1.403 204 W CB -0.669 28.859 29.460 0.113 0.000 1.134 204 W HN 0.591 nan 8.180 nan 0.000 0.666 205 N N 0.439 119.298 118.700 0.264 0.000 2.289 205 N HA -0.170 4.573 4.740 0.004 0.000 0.184 205 N C 1.992 177.569 175.510 0.112 0.000 1.016 205 N CA 1.800 54.954 53.050 0.174 0.000 0.872 205 N CB -0.176 38.388 38.487 0.129 0.000 0.973 205 N HN -0.069 nan 8.380 nan 0.000 0.433 206 S N 0.291 116.035 115.700 0.073 0.000 2.474 206 S HA -0.020 4.452 4.470 0.004 0.000 0.235 206 S C 1.433 176.056 174.600 0.038 0.000 0.997 206 S CA 0.776 58.992 58.200 0.027 0.000 0.949 206 S CB 0.075 63.259 63.200 -0.027 0.000 0.766 206 S HN 0.275 nan 8.310 nan 0.000 0.517 207 K N -0.563 119.887 120.400 0.083 0.000 2.399 207 K HA 0.343 4.665 4.320 0.004 0.000 0.196 207 K C 0.588 177.275 176.600 0.144 0.000 1.117 207 K CA 0.006 56.355 56.287 0.103 0.000 0.965 207 K CB 0.150 32.726 32.500 0.127 0.000 0.983 207 K HN 0.194 nan 8.250 nan 0.000 0.531 208 L N 0.811 122.147 121.223 0.189 0.000 2.664 208 L HA 0.194 4.536 4.340 0.004 0.000 0.233 208 L C 1.484 178.479 176.870 0.208 0.000 1.113 208 L CA 0.736 55.710 54.840 0.224 0.000 0.896 208 L CB -0.049 42.188 42.059 0.296 0.000 1.163 208 L HN 0.058 nan 8.230 nan 0.000 0.497 209 L N -0.452 120.849 121.223 0.130 0.000 2.362 209 L HA -0.132 4.210 4.340 0.004 0.000 0.219 209 L C 2.443 179.359 176.870 0.076 0.000 1.134 209 L CA 1.094 55.974 54.840 0.067 0.000 0.807 209 L CB -0.417 41.657 42.059 0.025 0.000 0.927 209 L HN 0.427 nan 8.230 nan 0.000 0.447 210 S N -0.810 114.947 115.700 0.095 0.000 2.419 210 S HA -0.136 4.336 4.470 0.004 0.000 0.233 210 S C 1.791 176.463 174.600 0.121 0.000 1.016 210 S CA 0.590 58.844 58.200 0.090 0.000 0.974 210 S CB -0.187 63.060 63.200 0.079 0.000 0.786 210 S HN 0.290 nan 8.310 nan 0.000 0.492 211 K N 0.981 121.486 120.400 0.174 0.000 2.504 211 K HA 0.239 4.561 4.320 0.004 0.000 0.195 211 K C 0.953 177.686 176.600 0.221 0.000 1.036 211 K CA 0.393 56.822 56.287 0.237 0.000 0.984 211 K CB -0.348 32.386 32.500 0.389 0.000 0.788 211 K HN 0.484 nan 8.250 nan 0.000 0.488 212 L N 0.472 121.774 121.223 0.132 0.000 2.910 212 L HA 0.175 4.517 4.340 0.004 0.000 0.252 212 L C 0.341 177.363 176.870 0.254 0.000 1.195 212 L CA -0.157 54.757 54.840 0.124 0.000 1.003 212 L CB -0.296 41.779 42.059 0.026 0.000 1.328 212 L HN 0.296 nan 8.230 nan 0.000 0.540 213 N N 0.917 119.717 118.700 0.168 0.000 2.776 213 N HA -0.187 4.556 4.740 0.004 0.000 0.250 213 N C -0.593 174.984 175.510 0.112 0.000 1.112 213 N CA 0.118 53.258 53.050 0.148 0.000 0.733 213 N CB -0.539 38.056 38.487 0.182 0.000 1.097 213 N HN 0.292 nan 8.380 nan 0.000 0.558 214 L N 0.625 121.888 121.223 0.067 0.000 2.329 214 L HA 0.419 4.761 4.340 0.004 0.000 0.279 214 L C -0.310 176.563 176.870 0.005 0.000 1.014 214 L CA -0.711 54.125 54.840 -0.006 0.000 0.814 214 L CB 1.702 43.712 42.059 -0.083 0.000 1.257 214 L HN 0.014 nan 8.230 nan 0.000 0.424 215 D N 4.045 124.442 120.400 -0.005 0.000 2.446 215 D HA 0.495 5.137 4.640 0.004 0.000 0.251 215 D C -0.996 175.299 176.300 -0.007 0.000 1.137 215 D CA -0.080 53.922 54.000 0.003 0.000 0.890 215 D CB 0.683 41.487 40.800 0.008 0.000 1.071 215 D HN 0.248 nan 8.370 nan 0.000 0.528 216 I N 3.733 124.299 120.570 -0.007 0.000 2.466 216 I HA 0.322 4.494 4.170 0.004 0.000 0.289 216 I C -2.163 173.953 176.117 -0.001 0.000 1.026 216 I CA -2.290 59.004 61.300 -0.009 0.000 1.078 216 I CB 2.332 40.320 38.000 -0.020 0.000 1.249 216 I HN 0.099 nan 8.210 nan 0.000 0.429 217 P HA 0.236 nan 4.420 nan 0.000 0.261 217 P C -1.153 176.153 177.300 0.010 0.000 1.203 217 P CA 0.303 63.406 63.100 0.005 0.000 0.767 217 P CB 0.278 31.984 31.700 0.009 0.000 0.785 218 L N 3.287 124.513 121.223 0.005 0.000 2.476 218 L HA 0.399 4.742 4.340 0.004 0.000 0.269 218 L C -0.315 176.548 176.870 -0.012 0.000 0.965 218 L CA -0.774 54.074 54.840 0.012 0.000 0.845 218 L CB 2.417 44.484 42.059 0.013 0.000 1.259 218 L HN 0.184 nan 8.230 nan 0.000 0.403 219 Q N 5.295 125.096 119.800 0.002 0.000 2.341 219 Q HA 0.518 4.860 4.340 0.004 0.000 0.268 219 Q C -2.689 173.230 176.000 -0.135 0.000 1.013 219 Q CA -1.766 53.971 55.803 -0.110 0.000 0.798 219 Q CB 2.275 30.927 28.738 -0.142 0.000 1.253 219 Q HN 0.157 nan 8.270 nan 0.000 0.457 220 P HA 0.229 nan 4.420 nan 0.000 0.279 220 P C -1.427 175.666 177.300 -0.345 0.000 1.239 220 P CA -0.046 62.961 63.100 -0.154 0.000 0.789 220 P CB 0.535 32.121 31.700 -0.190 0.000 0.933 221 Y N 0.305 120.530 120.300 -0.126 0.000 2.462 221 Y HA 0.444 4.996 4.550 0.004 0.000 0.346 221 Y C 0.805 176.536 175.900 -0.282 0.000 0.976 221 Y CA -0.938 57.024 58.100 -0.229 0.000 1.044 221 Y CB 2.130 40.425 38.460 -0.275 0.000 1.230 221 Y HN 0.162 nan 8.280 nan 0.000 0.455 222 R N 3.041 123.434 120.500 -0.179 0.000 2.248 222 R HA 0.270 4.613 4.340 0.004 0.000 0.328 222 R C -1.198 174.920 176.300 -0.304 0.000 1.067 222 R CA -0.290 55.684 56.100 -0.210 0.000 0.924 222 R CB 0.423 30.595 30.300 -0.214 0.000 1.013 222 R HN 0.607 nan 8.270 nan 0.000 0.454 223 Q N 4.471 124.096 119.800 -0.292 0.000 2.327 223 Q HA 0.233 4.576 4.340 0.004 0.000 0.270 223 Q C -0.459 175.471 176.000 -0.115 0.000 1.022 223 Q CA -0.667 54.928 55.803 -0.347 0.000 0.773 223 Q CB 1.995 30.291 28.738 -0.737 0.000 1.251 223 Q HN 0.588 nan 8.270 nan 0.000 0.457 224 V N -0.059 119.846 119.914 -0.015 0.000 2.966 224 V HA 0.913 5.035 4.120 0.004 0.000 0.317 224 V C 0.101 176.326 176.094 0.218 0.000 1.070 224 V CA -0.766 61.629 62.300 0.159 0.000 1.008 224 V CB 1.792 33.740 31.823 0.210 0.000 1.070 224 V HN 0.464 nan 8.190 nan 0.000 0.457 225 V N -0.550 119.526 119.914 0.270 0.000 3.007 225 V HA 1.044 5.167 4.120 0.004 0.000 0.311 225 V C 0.072 176.201 176.094 0.059 0.000 1.120 225 V CA 0.044 62.426 62.300 0.137 0.000 0.980 225 V CB 1.199 33.031 31.823 0.015 0.000 1.033 225 V HN 1.524 nan 8.190 nan 0.000 0.429 226 G N 1.395 110.169 108.800 -0.043 0.000 2.571 226 G HA2 0.749 4.711 3.960 0.004 0.000 0.304 226 G HA3 0.749 4.711 3.960 0.004 0.000 0.304 226 G C -1.758 172.896 174.900 -0.411 0.000 1.314 226 G CA -0.712 44.173 45.100 -0.358 0.000 0.975 226 G HN 0.613 nan 8.290 nan 0.000 0.485 227 F N 0.599 120.206 119.950 -0.570 0.000 2.427 227 F HA 0.607 5.137 4.527 0.004 0.000 0.346 227 F C -0.406 175.074 175.800 -0.533 0.000 1.120 227 F CA -0.515 57.297 58.000 -0.314 0.000 1.033 227 F CB 1.902 40.773 39.000 -0.215 0.000 1.126 227 F HN 0.223 nan 8.300 nan 0.000 0.462 228 F N 0.860 120.852 119.950 0.071 0.000 2.532 228 F HA 0.377 4.906 4.527 0.004 0.000 0.321 228 F C 0.148 175.947 175.800 -0.001 0.000 1.089 228 F CA -1.270 56.739 58.000 0.015 0.000 0.926 228 F CB 1.444 40.424 39.000 -0.033 0.000 1.168 228 F HN 0.292 nan 8.300 nan 0.000 0.459 229 E N 1.522 121.822 120.200 0.166 0.000 2.415 229 E HA 0.350 4.702 4.350 0.004 0.000 0.263 229 E C -1.043 175.594 176.600 0.061 0.000 0.995 229 E CA 0.324 56.779 56.400 0.091 0.000 0.915 229 E CB 0.531 30.271 29.700 0.066 0.000 0.951 229 E HN 0.585 nan 8.360 nan 0.000 0.449 230 S N 2.891 118.612 115.700 0.035 0.000 2.661 230 S HA 0.241 4.714 4.470 0.004 0.000 0.285 230 S C -1.228 173.423 174.600 0.084 0.000 1.138 230 S CA -0.986 57.208 58.200 -0.010 0.000 0.855 230 S CB 1.124 64.253 63.200 -0.119 0.000 1.136 230 S HN 0.607 nan 8.310 nan 0.000 0.484 231 D N 1.511 122.022 120.400 0.186 0.000 2.359 231 D HA 0.113 4.756 4.640 0.004 0.000 0.250 231 D C 0.869 177.266 176.300 0.162 0.000 1.264 231 D CA 0.012 54.114 54.000 0.170 0.000 0.911 231 D CB 0.403 41.309 40.800 0.177 0.000 1.056 231 D HN 0.345 nan 8.370 nan 0.000 0.499 232 E N 1.641 121.897 120.200 0.093 0.000 2.204 232 E HA -0.161 4.191 4.350 0.004 0.000 0.195 232 E C 1.740 178.361 176.600 0.034 0.000 0.990 232 E CA 0.730 57.172 56.400 0.070 0.000 0.821 232 E CB -0.122 29.614 29.700 0.060 0.000 0.750 232 E HN 0.599 nan 8.360 nan 0.000 0.477 233 S N 0.017 115.725 115.700 0.014 0.000 2.507 233 S HA -0.040 4.433 4.470 0.004 0.000 0.235 233 S C 1.620 176.185 174.600 -0.058 0.000 0.988 233 S CA 0.763 58.958 58.200 -0.009 0.000 0.944 233 S CB 0.113 63.307 63.200 -0.010 0.000 0.762 233 S HN 0.154 nan 8.310 nan 0.000 0.526 234 K N -0.981 119.333 120.400 -0.144 0.000 2.403 234 K HA 0.256 4.578 4.320 0.004 0.000 0.199 234 K C 0.555 176.848 176.600 -0.512 0.000 1.199 234 K CA 0.319 56.389 56.287 -0.361 0.000 0.924 234 K CB 0.174 32.271 32.500 -0.673 0.000 1.137 234 K HN 0.410 nan 8.250 nan 0.000 0.510 235 Y N 0.908 121.065 120.300 -0.238 0.000 2.458 235 Y HA 0.240 4.793 4.550 0.005 0.000 0.256 235 Y C 0.838 176.644 175.900 -0.156 0.000 1.159 235 Y CA -0.433 57.363 58.100 -0.506 0.000 1.261 235 Y CB 0.851 38.942 38.460 -0.614 0.000 1.119 235 Y HN -0.134 nan 8.280 nan 0.000 0.524 236 S N 0.838 116.581 115.700 0.072 0.000 2.580 236 S HA -0.030 4.442 4.470 0.004 0.000 0.274 236 S C 1.373 176.036 174.600 0.104 0.000 1.329 236 S CA -0.321 57.923 58.200 0.074 0.000 1.036 236 S CB 0.582 63.827 63.200 0.075 0.000 0.919 236 S HN 0.549 nan 8.310 nan 0.000 0.515 237 N N 2.819 121.531 118.700 0.019 0.000 2.289 237 N HA -0.129 4.613 4.740 0.004 0.000 0.184 237 N C 0.841 176.436 175.510 0.141 0.000 1.016 237 N CA 1.861 54.944 53.050 0.056 0.000 0.872 237 N CB -0.149 38.365 38.487 0.045 0.000 0.973 237 N HN 0.617 nan 8.380 nan 0.000 0.433 238 D N -0.293 120.184 120.400 0.129 0.000 2.219 238 D HA -0.107 4.535 4.640 0.004 0.000 0.205 238 D C 0.869 177.234 176.300 0.109 0.000 0.970 238 D CA 0.639 54.711 54.000 0.120 0.000 0.851 238 D CB -0.012 40.849 40.800 0.101 0.000 0.943 238 D HN 0.371 nan 8.370 nan 0.000 0.488 239 I N 0.804 121.443 120.570 0.116 0.000 3.889 239 I HA 0.006 4.179 4.170 0.004 0.000 0.332 239 I C -0.647 175.563 176.117 0.155 0.000 1.493 239 I CA -0.044 61.322 61.300 0.110 0.000 1.158 239 I CB -0.273 37.776 38.000 0.081 0.000 1.117 239 I HN -0.233 nan 8.210 nan 0.000 0.411 240 D N 0.173 120.678 120.400 0.175 0.000 2.870 240 D HA -0.308 4.334 4.640 0.004 0.000 0.228 240 D C 0.133 176.585 176.300 0.254 0.000 1.147 240 D CA 0.711 54.836 54.000 0.207 0.000 0.757 240 D CB -1.860 39.052 40.800 0.187 0.000 1.091 240 D HN 0.338 nan 8.370 nan 0.000 0.429 241 F N 1.356 121.378 119.950 0.119 0.000 2.538 241 F HA 0.283 4.813 4.527 0.005 0.000 0.371 241 F C -1.592 174.232 175.800 0.040 0.000 1.087 241 F CA -1.142 56.906 58.000 0.080 0.000 1.250 241 F CB 0.810 39.846 39.000 0.060 0.000 1.110 241 F HN -0.147 nan 8.300 nan 0.000 0.570 242 P HA 0.267 nan 4.420 nan 0.000 0.278 242 P C -0.555 176.712 177.300 -0.055 0.000 1.266 242 P CA -0.394 62.564 63.100 -0.235 0.000 0.807 242 P CB 1.013 32.511 31.700 -0.336 0.000 1.094 243 G N -0.130 108.667 108.800 -0.005 0.000 2.572 243 G HA2 0.561 4.523 3.960 0.004 0.000 0.261 243 G HA3 0.561 4.523 3.960 0.004 0.000 0.261 243 G C -0.953 173.902 174.900 -0.074 0.000 1.197 243 G CA -0.463 44.558 45.100 -0.131 0.000 0.870 243 G HN 0.564 nan 8.290 nan 0.000 0.548 244 F N -1.782 117.975 119.950 -0.322 0.000 2.693 244 F HA 0.752 5.281 4.527 0.004 0.000 0.309 244 F C -0.808 174.841 175.800 -0.252 0.000 1.129 244 F CA -1.762 56.073 58.000 -0.276 0.000 0.948 244 F CB 2.215 41.043 39.000 -0.286 0.000 1.315 244 F HN 0.585 nan 8.300 nan 0.000 0.447 245 M N 4.248 123.826 119.600 -0.036 0.000 2.206 245 M HA 0.684 5.166 4.480 0.004 0.000 0.272 245 M C -2.093 174.206 176.300 -0.003 0.000 1.012 245 M CA -0.566 54.690 55.300 -0.074 0.000 0.986 245 M CB 1.826 34.366 32.600 -0.100 0.000 1.740 245 M HN 1.015 nan 8.290 nan 0.000 0.472 246 V N 0.943 120.797 119.914 -0.101 0.000 3.102 246 V HA 0.748 4.870 4.120 0.004 0.000 0.312 246 V C -1.341 174.739 176.094 -0.025 0.000 1.135 246 V CA -0.639 61.560 62.300 -0.168 0.000 1.022 246 V CB 2.117 33.487 31.823 -0.755 0.000 1.056 246 V HN 0.941 nan 8.190 nan 0.000 0.436 247 E N 1.250 121.500 120.200 0.083 0.000 2.165 247 E HA 0.687 5.040 4.350 0.004 0.000 0.266 247 E C -0.767 175.939 176.600 0.177 0.000 0.889 247 E CA -0.699 55.777 56.400 0.126 0.000 0.756 247 E CB 2.021 31.800 29.700 0.131 0.000 1.131 247 E HN 1.060 nan 8.360 nan 0.000 0.411 248 V N 1.355 121.421 119.914 0.254 0.000 3.166 248 V HA 0.560 4.683 4.120 0.004 0.000 0.317 248 V C -2.227 174.028 176.094 0.269 0.000 1.136 248 V CA -1.970 60.515 62.300 0.308 0.000 1.035 248 V CB 1.165 33.213 31.823 0.376 0.000 1.110 248 V HN 0.557 nan 8.190 nan 0.000 0.450 249 P HA -0.117 nan 4.420 nan 0.000 0.216 249 P C 0.797 178.215 177.300 0.197 0.000 1.154 249 P CA 1.725 64.947 63.100 0.203 0.000 0.865 249 P CB -0.018 31.799 31.700 0.196 0.000 0.789 250 N N -0.817 118.033 118.700 0.250 0.000 2.313 250 N HA 0.220 4.962 4.740 0.004 0.000 0.207 250 N C 0.958 176.663 175.510 0.324 0.000 1.141 250 N CA 0.795 53.993 53.050 0.247 0.000 0.830 250 N CB 0.645 39.264 38.487 0.220 0.000 1.008 250 N HN 0.171 nan 8.380 nan 0.000 0.481 251 G N 0.165 109.142 108.800 0.295 0.000 2.315 251 G HA2 -0.004 3.958 3.960 0.004 0.000 0.296 251 G HA3 -0.004 3.958 3.960 0.004 0.000 0.296 251 G C -1.472 173.556 174.900 0.213 0.000 1.289 251 G CA -0.948 44.301 45.100 0.249 0.000 0.996 251 G HN 0.052 nan 8.290 nan 0.000 0.487 252 I N 0.522 121.135 120.570 0.072 0.000 2.392 252 I HA 0.587 4.759 4.170 0.004 0.000 0.295 252 I C -0.613 175.471 176.117 -0.055 0.000 0.985 252 I CA -0.695 60.602 61.300 -0.004 0.000 1.221 252 I CB 1.509 39.410 38.000 -0.165 0.000 1.366 252 I HN 0.480 nan 8.210 nan 0.000 0.467 253 Y N 4.942 125.194 120.300 -0.080 0.000 2.536 253 Y HA 0.550 5.102 4.550 0.004 0.000 0.347 253 Y C -0.621 175.121 175.900 -0.265 0.000 1.000 253 Y CA -0.745 57.211 58.100 -0.241 0.000 1.051 253 Y CB 2.024 40.032 38.460 -0.754 0.000 1.259 253 Y HN 0.432 nan 8.280 nan 0.000 0.468 254 Y N -0.871 119.280 120.300 -0.249 0.000 2.553 254 Y HA 1.001 5.553 4.550 0.003 0.000 0.347 254 Y C -0.466 174.915 175.900 -0.864 0.000 1.019 254 Y CA -1.718 56.044 58.100 -0.563 0.000 1.032 254 Y CB 1.730 39.902 38.460 -0.480 0.000 1.284 254 Y HN 0.713 nan 8.280 nan 0.000 0.466 255 G N 0.868 108.651 108.800 -1.695 0.000 2.608 255 G HA2 0.646 4.608 3.960 0.004 0.000 0.291 255 G HA3 0.646 4.608 3.960 0.004 0.000 0.291 255 G C -2.434 171.571 174.900 -1.492 0.000 1.425 255 G CA -1.135 43.008 45.100 -1.594 0.000 0.787 255 G HN 0.550 nan 8.290 nan 0.000 0.484 256 F N 0.558 120.319 119.950 -0.316 0.000 2.576 256 F HA 0.615 5.144 4.527 0.004 0.000 0.313 256 F C -1.977 173.859 175.800 0.061 0.000 1.078 256 F CA -1.895 56.067 58.000 -0.062 0.000 0.921 256 F CB 2.954 41.951 39.000 -0.005 0.000 1.232 256 F HN 0.232 nan 8.300 nan 0.000 0.459 257 P HA 0.032 nan 4.420 nan 0.000 0.274 257 P C -0.494 176.654 177.300 -0.253 0.000 1.256 257 P CA -0.301 62.852 63.100 0.090 0.000 0.795 257 P CB 1.241 32.965 31.700 0.040 0.000 1.038 258 S N 0.517 116.152 115.700 -0.109 0.000 2.531 258 S HA 0.301 4.774 4.470 0.004 0.000 0.279 258 S C -0.849 173.670 174.600 -0.135 0.000 1.305 258 S CA -0.398 57.778 58.200 -0.040 0.000 1.058 258 S CB -1.088 62.146 63.200 0.057 0.000 0.899 258 S HN 0.204 nan 8.310 nan 0.000 0.493 259 F N 2.940 123.011 119.950 0.202 0.000 2.402 259 F HA 0.488 5.017 4.527 0.003 0.000 0.355 259 F C 1.374 177.242 175.800 0.113 0.000 1.123 259 F CA -0.214 57.890 58.000 0.174 0.000 1.021 259 F CB 1.465 40.599 39.000 0.223 0.000 1.160 259 F HN 0.859 nan 8.300 nan 0.000 0.451 260 G N 2.199 111.152 108.800 0.255 0.000 2.305 260 G HA2 -0.032 3.930 3.960 0.004 0.000 0.287 260 G HA3 -0.032 3.930 3.960 0.004 0.000 0.287 260 G C 1.045 176.014 174.900 0.115 0.000 1.036 260 G CA 0.514 45.703 45.100 0.148 0.000 0.887 260 G HN 1.740 nan 8.290 nan 0.000 0.505 261 G N -2.217 106.653 108.800 0.116 0.000 2.168 261 G HA2 -0.181 3.781 3.960 0.004 0.000 0.257 261 G HA3 -0.181 3.781 3.960 0.004 0.000 0.257 261 G C 2.019 176.976 174.900 0.095 0.000 0.997 261 G CA 1.660 46.814 45.100 0.090 0.000 0.708 261 G HN 2.310 nan 8.290 nan 0.000 0.520 262 C N -0.620 118.764 119.300 0.141 0.000 2.472 262 C HA 0.545 5.008 4.460 0.004 0.000 0.278 262 C C 1.791 176.909 174.990 0.214 0.000 1.447 262 C CA 0.187 59.290 59.018 0.141 0.000 1.773 262 C CB -1.231 26.629 27.740 0.200 0.000 1.793 262 C HN 2.464 nan 8.230 nan 0.000 0.544 263 G N 0.262 109.178 108.800 0.194 0.000 2.692 263 G HA2 0.004 3.967 3.960 0.004 0.000 0.686 263 G HA3 0.004 3.967 3.960 0.004 0.000 0.686 263 G C -0.782 174.231 174.900 0.188 0.000 1.243 263 G CA -0.228 44.980 45.100 0.180 0.000 0.782 263 G HN 1.136 nan 8.290 nan 0.000 0.625 264 L N 0.677 121.959 121.223 0.098 0.000 2.490 264 L HA 0.555 4.897 4.340 0.004 0.000 0.274 264 L C 0.805 177.729 176.870 0.090 0.000 1.201 264 L CA -0.030 54.856 54.840 0.076 0.000 0.869 264 L CB 0.391 42.414 42.059 -0.060 0.000 1.123 264 L HN 0.725 nan 8.230 nan 0.000 0.484 265 K N 5.060 125.466 120.400 0.010 0.000 2.182 265 K HA 0.571 4.894 4.320 0.004 0.000 0.262 265 K C -1.603 174.985 176.600 -0.021 0.000 0.957 265 K CA -0.791 55.350 56.287 -0.244 0.000 0.842 265 K CB 1.517 33.616 32.500 -0.668 0.000 1.099 265 K HN 0.575 nan 8.250 nan 0.000 0.438 266 L N 2.165 123.366 121.223 -0.037 0.000 2.409 266 L HA 0.712 5.055 4.340 0.004 0.000 0.262 266 L C -1.056 175.691 176.870 -0.205 0.000 0.992 266 L CA -0.111 54.668 54.840 -0.103 0.000 0.817 266 L CB 2.352 44.442 42.059 0.051 0.000 1.350 266 L HN 0.753 nan 8.230 nan 0.000 0.411 267 G N 1.562 109.992 108.800 -0.616 0.000 2.620 267 G HA2 0.425 4.387 3.960 0.004 0.000 0.301 267 G HA3 0.425 4.387 3.960 0.004 0.000 0.301 267 G C -2.368 172.253 174.900 -0.464 0.000 1.347 267 G CA -0.393 44.326 45.100 -0.636 0.000 0.971 267 G HN 0.454 nan 8.290 nan 0.000 0.488 268 Y N 1.703 121.853 120.300 -0.250 0.000 2.385 268 Y HA 0.386 4.938 4.550 0.004 0.000 0.341 268 Y C 1.028 176.865 175.900 -0.105 0.000 0.965 268 Y CA -1.229 56.624 58.100 -0.412 0.000 1.180 268 Y CB 1.162 39.460 38.460 -0.269 0.000 1.139 268 Y HN 0.760 nan 8.280 nan 0.000 0.502 269 H N 2.442 121.480 119.070 -0.053 0.000 2.372 269 H HA -0.028 4.530 4.556 0.004 0.000 0.301 269 H C 1.660 176.860 175.328 -0.212 0.000 1.065 269 H CA 2.330 58.405 56.048 0.046 0.000 1.364 269 H CB 0.393 30.209 29.762 0.091 0.000 1.406 269 H HN 0.642 nan 8.280 nan 0.000 0.521 270 T N -2.208 112.076 114.554 -0.452 0.000 3.113 270 T HA 0.026 4.378 4.350 0.004 0.000 0.256 270 T C 0.235 174.594 174.700 -0.568 0.000 1.131 270 T CA -0.060 61.741 62.100 -0.498 0.000 1.074 270 T CB -0.330 68.369 68.868 -0.283 0.000 0.944 270 T HN 0.177 nan 8.240 nan 0.000 0.516 271 F N 0.895 120.255 119.950 -0.983 0.000 2.551 271 F HA 0.721 5.250 4.527 0.004 0.000 0.316 271 F C -0.175 175.314 175.800 -0.518 0.000 1.089 271 F CA -0.673 56.898 58.000 -0.716 0.000 0.915 271 F CB 1.770 40.323 39.000 -0.744 0.000 1.186 271 F HN 0.201 nan 8.300 nan 0.000 0.456 272 G N 3.681 111.463 108.800 -1.696 0.000 2.601 272 G HA2 0.445 4.408 3.960 0.004 0.000 0.291 272 G HA3 0.445 4.408 3.960 0.004 0.000 0.291 272 G C -2.215 172.097 174.900 -0.981 0.000 1.456 272 G CA -0.964 43.400 45.100 -1.227 0.000 0.804 272 G HN 0.599 nan 8.290 nan 0.000 0.499 273 Q N 0.757 120.165 119.800 -0.654 0.000 2.288 273 Q HA 0.382 4.724 4.340 0.004 0.000 0.254 273 Q C 0.129 175.955 176.000 -0.290 0.000 0.932 273 Q CA -0.018 55.541 55.803 -0.407 0.000 0.902 273 Q CB 1.326 29.808 28.738 -0.427 0.000 1.203 273 Q HN 0.397 nan 8.270 nan 0.000 0.415 274 K N 2.621 122.852 120.400 -0.282 0.000 2.416 274 K HA 0.295 4.617 4.320 0.004 0.000 0.283 274 K C -0.290 176.143 176.600 -0.279 0.000 1.037 274 K CA 0.020 56.047 56.287 -0.434 0.000 0.995 274 K CB 0.105 32.389 32.500 -0.360 0.000 0.938 274 K HN 0.522 nan 8.250 nan 0.000 0.475 275 I N -1.859 118.537 120.570 -0.290 0.000 3.354 275 I HA 0.418 4.591 4.170 0.004 0.000 0.316 275 I C -1.109 174.896 176.117 -0.185 0.000 1.182 275 I CA -0.931 60.258 61.300 -0.183 0.000 0.942 275 I CB 1.658 39.572 38.000 -0.143 0.000 1.299 275 I HN 0.346 nan 8.210 nan 0.000 0.473 276 D N 1.835 122.150 120.400 -0.142 0.000 2.375 276 D HA 0.417 5.059 4.640 0.004 0.000 0.247 276 D C -2.092 174.094 176.300 -0.190 0.000 1.061 276 D CA -2.031 51.878 54.000 -0.151 0.000 0.834 276 D CB 2.907 43.655 40.800 -0.086 0.000 1.247 276 D HN 0.419 nan 8.370 nan 0.000 0.489 277 P HA -0.083 nan 4.420 nan 0.000 0.223 277 P C 0.345 177.527 177.300 -0.198 0.000 1.144 277 P CA 0.829 63.605 63.100 -0.540 0.000 0.783 277 P CB 0.608 31.469 31.700 -1.399 0.000 0.771 278 D N -0.965 119.420 120.400 -0.024 0.000 2.360 278 D HA 0.007 4.649 4.640 0.004 0.000 0.210 278 D C 1.471 177.831 176.300 0.101 0.000 1.047 278 D CA 1.126 55.227 54.000 0.169 0.000 0.854 278 D CB 0.176 41.107 40.800 0.217 0.000 0.936 278 D HN 0.323 nan 8.370 nan 0.000 0.514 279 T N -2.040 112.535 114.554 0.035 0.000 3.058 279 T HA 0.225 4.577 4.350 0.004 0.000 0.278 279 T C 0.836 175.549 174.700 0.023 0.000 0.974 279 T CA -0.432 61.688 62.100 0.032 0.000 0.893 279 T CB 0.229 69.109 68.868 0.020 0.000 1.138 279 T HN 0.022 nan 8.240 nan 0.000 0.529 280 I N 2.432 123.006 120.570 0.006 0.000 2.752 280 I HA 0.180 4.352 4.170 0.004 0.000 0.287 280 I C 0.060 176.205 176.117 0.046 0.000 1.188 280 I CA -0.188 61.119 61.300 0.011 0.000 1.427 280 I CB 0.537 38.523 38.000 -0.025 0.000 1.365 280 I HN 0.246 nan 8.210 nan 0.000 0.585 281 N N 6.092 124.838 118.700 0.077 0.000 2.406 281 N HA 0.207 4.949 4.740 0.004 0.000 0.251 281 N C 0.167 175.733 175.510 0.093 0.000 1.069 281 N CA -0.582 52.516 53.050 0.079 0.000 0.947 281 N CB 0.547 39.083 38.487 0.081 0.000 1.111 281 N HN 0.559 nan 8.380 nan 0.000 0.497 282 R N 1.896 122.440 120.500 0.074 0.000 2.363 282 R HA 0.014 4.356 4.340 0.004 0.000 0.236 282 R C -0.286 176.079 176.300 0.108 0.000 0.966 282 R CA 0.149 56.302 56.100 0.088 0.000 1.100 282 R CB 0.022 30.358 30.300 0.060 0.000 1.125 282 R HN 0.630 nan 8.270 nan 0.000 0.514 283 E N 0.994 121.256 120.200 0.104 0.000 2.174 283 E HA 0.073 4.425 4.350 0.004 0.000 0.282 283 E C -1.120 175.578 176.600 0.164 0.000 0.992 283 E CA -0.633 55.840 56.400 0.121 0.000 0.803 283 E CB 0.635 30.381 29.700 0.076 0.000 1.090 283 E HN -0.044 nan 8.360 nan 0.000 0.396 284 F N 4.131 124.126 119.950 0.074 0.000 2.484 284 F HA 0.403 4.932 4.527 0.004 0.000 0.360 284 F C 1.274 177.124 175.800 0.084 0.000 1.101 284 F CA 1.370 59.424 58.000 0.089 0.000 1.251 284 F CB 0.906 39.948 39.000 0.070 0.000 1.132 284 F HN 0.692 nan 8.300 nan 0.000 0.570 285 G N 3.269 111.831 108.800 -0.396 0.000 2.195 285 G HA2 -0.281 3.682 3.960 0.004 0.000 0.224 285 G HA3 -0.281 3.682 3.960 0.004 0.000 0.224 285 G C 0.747 175.616 174.900 -0.052 0.000 0.990 285 G CA 0.358 45.381 45.100 -0.129 0.000 0.639 285 G HN 1.495 nan 8.290 nan 0.000 0.514 286 V N -2.535 117.349 119.914 -0.049 0.000 2.970 286 V HA 0.375 4.498 4.120 0.004 0.000 0.260 286 V C 1.028 176.990 176.094 -0.219 0.000 1.100 286 V CA 0.961 63.187 62.300 -0.125 0.000 1.122 286 V CB -0.704 31.013 31.823 -0.176 0.000 0.721 286 V HN 0.441 nan 8.190 nan 0.000 0.483 287 Y N 0.827 121.080 120.300 -0.080 0.000 2.393 287 Y HA 0.549 5.102 4.550 0.004 0.000 0.341 287 Y C -1.346 174.521 175.900 -0.054 0.000 0.988 287 Y CA -2.239 55.836 58.100 -0.042 0.000 1.078 287 Y CB 1.925 40.375 38.460 -0.018 0.000 1.203 287 Y HN -0.135 nan 8.280 nan 0.000 0.453 288 P HA -0.154 nan 4.420 nan 0.000 0.220 288 P C 0.245 177.592 177.300 0.078 0.000 1.148 288 P CA 1.482 64.627 63.100 0.075 0.000 0.803 288 P CB 0.461 32.197 31.700 0.061 0.000 0.782 289 E N 0.112 120.375 120.200 0.104 0.000 2.268 289 E HA -0.145 4.207 4.350 0.004 0.000 0.195 289 E C 1.665 178.321 176.600 0.093 0.000 0.995 289 E CA 0.890 57.343 56.400 0.089 0.000 0.836 289 E CB -0.835 28.919 29.700 0.090 0.000 0.763 289 E HN 0.255 nan 8.360 nan 0.000 0.491 290 D N 0.811 121.214 120.400 0.005 0.000 2.103 290 D HA -0.224 4.418 4.640 0.004 0.000 0.190 290 D C 1.864 178.164 176.300 0.000 0.000 0.997 290 D CA 1.518 55.399 54.000 -0.199 0.000 0.833 290 D CB -0.145 40.204 40.800 -0.753 0.000 0.961 290 D HN 0.325 nan 8.370 nan 0.000 0.447 291 E N -0.085 120.165 120.200 0.083 0.000 2.140 291 E HA -0.084 4.268 4.350 0.004 0.000 0.191 291 E C 2.012 178.769 176.600 0.261 0.000 0.973 291 E CA 0.834 57.450 56.400 0.360 0.000 0.829 291 E CB 0.147 30.077 29.700 0.384 0.000 0.781 291 E HN 0.217 nan 8.360 nan 0.000 0.466 292 S N 0.322 116.115 115.700 0.155 0.000 2.382 292 S HA -0.156 4.316 4.470 0.004 0.000 0.228 292 S C 1.600 176.251 174.600 0.086 0.000 1.027 292 S CA 1.457 59.719 58.200 0.104 0.000 0.991 292 S CB -0.609 62.630 63.200 0.064 0.000 0.823 292 S HN 0.298 nan 8.310 nan 0.000 0.469 293 N N 1.247 120.009 118.700 0.104 0.000 2.244 293 N HA 0.108 4.851 4.740 0.004 0.000 0.183 293 N C 1.689 177.277 175.510 0.130 0.000 1.016 293 N CA 1.195 54.285 53.050 0.066 0.000 0.866 293 N CB -0.298 38.246 38.487 0.094 0.000 0.980 293 N HN 0.385 nan 8.380 nan 0.000 0.430 294 L N 0.597 121.938 121.223 0.196 0.000 2.023 294 L HA -0.057 4.285 4.340 0.004 0.000 0.205 294 L C 2.289 179.162 176.870 0.004 0.000 1.073 294 L CA 1.037 55.984 54.840 0.179 0.000 0.745 294 L CB -0.353 41.905 42.059 0.330 0.000 0.900 294 L HN 0.101 nan 8.230 nan 0.000 0.435 295 R N 0.227 120.712 120.500 -0.025 0.000 2.120 295 R HA -0.112 4.230 4.340 0.004 0.000 0.234 295 R C 2.392 178.637 176.300 -0.091 0.000 1.123 295 R CA 1.140 57.165 56.100 -0.126 0.000 0.975 295 R CB -0.457 29.809 30.300 -0.056 0.000 0.866 295 R HN 0.357 nan 8.270 nan 0.000 0.446 296 A N 0.736 123.534 122.820 -0.037 0.000 1.933 296 A HA -0.199 4.123 4.320 0.004 0.000 0.218 296 A C 1.900 179.435 177.584 -0.081 0.000 1.175 296 A CA 1.139 53.144 52.037 -0.053 0.000 0.628 296 A CB -0.496 18.493 19.000 -0.018 0.000 0.814 296 A HN 0.396 nan 8.150 nan 0.000 0.444 297 F N 0.276 120.071 119.950 -0.258 0.000 2.149 297 F HA 0.013 4.542 4.527 0.003 0.000 0.294 297 F C 1.857 177.553 175.800 -0.174 0.000 1.095 297 F CA 1.341 59.147 58.000 -0.323 0.000 1.276 297 F CB -0.193 38.283 39.000 -0.872 0.000 1.023 297 F HN 0.119 nan 8.300 nan 0.000 0.480 298 L N 0.813 121.993 121.223 -0.072 0.000 2.017 298 L HA -0.231 4.111 4.340 0.004 0.000 0.208 298 L C 2.587 179.293 176.870 -0.273 0.000 1.073 298 L CA 2.034 56.759 54.840 -0.191 0.000 0.745 298 L CB -1.171 40.722 42.059 -0.277 0.000 0.894 298 L HN 0.311 nan 8.230 nan 0.000 0.432 299 E N 0.234 120.287 120.200 -0.245 0.000 2.204 299 E HA -0.291 4.061 4.350 0.004 0.000 0.195 299 E C 1.871 178.290 176.600 -0.302 0.000 0.990 299 E CA 1.501 57.764 56.400 -0.229 0.000 0.821 299 E CB -0.148 29.447 29.700 -0.175 0.000 0.750 299 E HN 0.477 nan 8.360 nan 0.000 0.477 300 E N 0.156 120.093 120.200 -0.439 0.000 2.102 300 E HA -0.062 4.290 4.350 0.004 0.000 0.190 300 E C 1.002 177.088 176.600 -0.856 0.000 0.971 300 E CA 0.961 56.953 56.400 -0.681 0.000 0.821 300 E CB -0.039 29.122 29.700 -0.897 0.000 0.777 300 E HN 0.445 nan 8.360 nan 0.000 0.460 301 Y N -1.124 118.838 120.300 -0.564 0.000 2.498 301 Y HA 0.425 4.978 4.550 0.004 0.000 0.259 301 Y C 0.611 176.330 175.900 -0.301 0.000 1.086 301 Y CA 0.144 57.931 58.100 -0.522 0.000 1.287 301 Y CB 0.713 38.674 38.460 -0.832 0.000 1.146 301 Y HN -0.089 nan 8.280 nan 0.000 0.523 302 M N 1.491 121.004 119.600 -0.146 0.000 3.269 302 M HA 0.226 4.708 4.480 0.004 0.000 0.340 302 M C -2.201 174.035 176.300 -0.107 0.000 1.662 302 M CA -1.098 54.200 55.300 -0.003 0.000 0.547 302 M CB 1.454 34.056 32.600 0.005 0.000 1.449 302 M HN -0.185 nan 8.290 nan 0.000 0.459 303 P HA -0.139 nan 4.420 nan 0.000 0.218 303 P C 1.190 178.451 177.300 -0.065 0.000 1.146 303 P CA 1.620 64.659 63.100 -0.102 0.000 0.813 303 P CB 0.125 31.767 31.700 -0.096 0.000 0.778 304 G N -0.564 108.270 108.800 0.056 0.000 2.920 304 G HA2 0.179 4.141 3.960 0.004 0.000 0.208 304 G HA3 0.179 4.141 3.960 0.004 0.000 0.208 304 G C 1.153 175.973 174.900 -0.132 0.000 1.159 304 G CA 0.466 45.636 45.100 0.117 0.000 0.784 304 G HN 0.415 nan 8.290 nan 0.000 0.535 305 A N 0.141 122.631 122.820 -0.550 0.000 2.713 305 A HA 0.365 4.688 4.320 0.004 0.000 0.296 305 A C 0.687 178.045 177.584 -0.377 0.000 1.255 305 A CA -0.483 51.128 52.037 -0.710 0.000 0.955 305 A CB -0.368 17.855 19.000 -1.295 0.000 1.149 305 A HN 0.316 nan 8.150 nan 0.000 0.538 306 N N 0.282 118.831 118.700 -0.252 0.000 2.535 306 N HA 0.243 4.986 4.740 0.004 0.000 0.294 306 N C 0.722 176.196 175.510 -0.060 0.000 1.408 306 N CA 0.067 52.977 53.050 -0.233 0.000 0.927 306 N CB 0.264 38.623 38.487 -0.213 0.000 1.276 306 N HN 0.428 nan 8.380 nan 0.000 0.505 307 G N -0.041 108.778 108.800 0.031 0.000 2.531 307 G HA2 0.095 4.057 3.960 0.004 0.000 0.253 307 G HA3 0.095 4.057 3.960 0.004 0.000 0.253 307 G C -0.181 174.828 174.900 0.182 0.000 1.439 307 G CA -0.351 44.800 45.100 0.086 0.000 1.056 307 G HN 0.317 nan 8.290 nan 0.000 0.555 308 E N -0.787 119.487 120.200 0.124 0.000 2.442 308 E HA 0.046 4.398 4.350 0.004 0.000 0.262 308 E C -0.401 176.255 176.600 0.094 0.000 1.004 308 E CA -0.375 56.088 56.400 0.106 0.000 0.928 308 E CB 0.846 30.576 29.700 0.050 0.000 0.937 308 E HN 0.206 nan 8.360 nan 0.000 0.446 309 L N 4.350 125.589 121.223 0.027 0.000 2.418 309 L HA 0.027 4.369 4.340 0.004 0.000 0.274 309 L C 0.555 177.309 176.870 -0.194 0.000 1.135 309 L CA 0.750 55.449 54.840 -0.235 0.000 0.870 309 L CB 0.459 42.390 42.059 -0.213 0.000 1.154 309 L HN 0.469 nan 8.230 nan 0.000 0.462 310 K N 4.303 124.568 120.400 -0.225 0.000 2.242 310 K HA 0.203 4.526 4.320 0.004 0.000 0.200 310 K C 0.298 176.773 176.600 -0.208 0.000 1.050 310 K CA 0.256 56.453 56.287 -0.152 0.000 0.981 310 K CB 0.389 32.835 32.500 -0.090 0.000 0.795 310 K HN 0.604 nan 8.250 nan 0.000 0.477 311 R N -0.353 119.986 120.500 -0.268 0.000 2.687 311 R HA 0.331 4.674 4.340 0.004 0.000 0.265 311 R C -1.796 174.304 176.300 -0.333 0.000 1.048 311 R CA -0.555 55.370 56.100 -0.292 0.000 0.884 311 R CB 1.673 31.703 30.300 -0.450 0.000 1.258 311 R HN 0.153 nan 8.270 nan 0.000 0.469 312 G N 0.686 109.256 108.800 -0.382 0.000 2.619 312 G HA2 0.802 4.764 3.960 0.004 0.000 0.296 312 G HA3 0.802 4.764 3.960 0.004 0.000 0.296 312 G C -1.729 173.124 174.900 -0.078 0.000 1.334 312 G CA -0.268 44.466 45.100 -0.609 0.000 0.934 312 G HN 0.697 nan 8.290 nan 0.000 0.476 313 A N -0.195 122.695 122.820 0.116 0.000 2.572 313 A HA 0.807 5.130 4.320 0.004 0.000 0.295 313 A C -1.413 176.332 177.584 0.267 0.000 1.072 313 A CA -0.552 51.610 52.037 0.209 0.000 0.691 313 A CB 2.031 21.133 19.000 0.171 0.000 1.291 313 A HN 1.309 nan 8.150 nan 0.000 0.404 314 V N 0.663 120.737 119.914 0.267 0.000 2.487 314 V HA 0.641 4.764 4.120 0.004 0.000 0.298 314 V C -0.091 176.119 176.094 0.193 0.000 1.028 314 V CA -0.394 62.027 62.300 0.201 0.000 0.860 314 V CB 0.918 32.849 31.823 0.180 0.000 0.991 314 V HN 1.434 nan 8.190 nan 0.000 0.427 315 C N 6.117 125.445 119.300 0.048 0.000 3.318 315 C HA 0.861 5.324 4.460 0.004 0.000 0.329 315 C C -0.980 174.010 174.990 0.000 0.000 1.449 315 C CA -0.674 58.357 59.018 0.023 0.000 1.397 315 C CB 1.961 29.552 27.740 -0.248 0.000 1.810 315 C HN 0.878 nan 8.230 nan 0.000 0.449 316 M N 2.450 122.082 119.600 0.053 0.000 2.530 316 M HA 0.532 5.015 4.480 0.004 0.000 0.307 316 M C -1.604 174.840 176.300 0.240 0.000 1.161 316 M CA -0.374 54.958 55.300 0.053 0.000 0.903 316 M CB 1.974 34.578 32.600 0.008 0.000 1.711 316 M HN 0.593 nan 8.290 nan 0.000 0.451 317 Y N 0.275 120.606 120.300 0.052 0.000 2.420 317 Y HA 0.584 5.136 4.550 0.004 0.000 0.334 317 Y C 0.048 176.016 175.900 0.113 0.000 1.094 317 Y CA -1.583 56.566 58.100 0.082 0.000 1.126 317 Y CB 2.134 40.615 38.460 0.035 0.000 1.217 317 Y HN 0.503 nan 8.280 nan 0.000 0.462 318 T N 3.964 118.680 114.554 0.270 0.000 2.892 318 T HA 0.379 4.731 4.350 0.004 0.000 0.311 318 T C -0.448 174.355 174.700 0.172 0.000 1.033 318 T CA -0.946 61.263 62.100 0.182 0.000 0.991 318 T CB 0.384 69.326 68.868 0.123 0.000 0.981 318 T HN 0.317 nan 8.240 nan 0.000 0.457 319 K N 2.365 122.890 120.400 0.208 0.000 2.130 319 K HA 0.602 4.924 4.320 0.004 0.000 0.268 319 K C 0.709 177.372 176.600 0.106 0.000 0.983 319 K CA -0.824 55.558 56.287 0.159 0.000 0.893 319 K CB 1.155 33.763 32.500 0.180 0.000 1.066 319 K HN 0.620 nan 8.250 nan 0.000 0.450 320 T N -1.103 113.498 114.554 0.078 0.000 2.881 320 T HA 0.258 4.610 4.350 0.004 0.000 0.278 320 T C 1.456 176.183 174.700 0.045 0.000 0.982 320 T CA -0.877 61.255 62.100 0.055 0.000 0.989 320 T CB 0.611 69.514 68.868 0.058 0.000 1.058 320 T HN 0.435 nan 8.240 nan 0.000 0.529 321 L N 0.639 121.883 121.223 0.035 0.000 2.131 321 L HA -0.030 4.313 4.340 0.004 0.000 0.210 321 L C 1.961 178.832 176.870 0.002 0.000 1.092 321 L CA 1.564 56.418 54.840 0.023 0.000 0.759 321 L CB -0.520 41.553 42.059 0.022 0.000 0.903 321 L HN 0.822 nan 8.230 nan 0.000 0.435 322 D N -1.743 118.657 120.400 0.000 0.000 2.369 322 D HA -0.059 4.583 4.640 0.004 0.000 0.211 322 D C 0.527 176.696 176.300 -0.220 0.000 1.077 322 D CA -0.121 53.847 54.000 -0.053 0.000 0.842 322 D CB -0.059 40.775 40.800 0.057 0.000 0.947 322 D HN 0.244 nan 8.370 nan 0.000 0.509 323 E N -0.515 119.623 120.200 -0.103 0.000 3.170 323 E HA -0.212 4.140 4.350 0.004 0.000 0.284 323 E C -0.418 176.178 176.600 -0.006 0.000 0.967 323 E CA 0.675 57.041 56.400 -0.056 0.000 0.919 323 E CB -1.246 28.389 29.700 -0.109 0.000 1.469 323 E HN 0.574 nan 8.360 nan 0.000 0.444 324 H N -0.761 118.426 119.070 0.196 0.000 2.502 324 H HA 0.320 4.878 4.556 0.004 0.000 0.338 324 H C 0.746 176.204 175.328 0.217 0.000 1.155 324 H CA -0.497 55.676 56.048 0.208 0.000 1.237 324 H CB 0.474 30.331 29.762 0.158 0.000 1.534 324 H HN -0.141 nan 8.280 nan 0.000 0.523 325 F N 0.503 120.605 119.950 0.254 0.000 2.426 325 F HA 0.213 4.742 4.527 0.004 0.000 0.309 325 F C 0.989 176.682 175.800 -0.179 0.000 1.246 325 F CA -0.518 57.286 58.000 -0.327 0.000 1.229 325 F CB 0.026 38.466 39.000 -0.933 0.000 1.255 325 F HN 0.235 nan 8.300 nan 0.000 0.558 326 I N 2.393 122.844 120.570 -0.198 0.000 2.411 326 I HA 0.374 4.547 4.170 0.004 0.000 0.284 326 I C -0.957 175.072 176.117 -0.147 0.000 1.012 326 I CA -0.076 61.169 61.300 -0.093 0.000 1.119 326 I CB 1.153 39.090 38.000 -0.105 0.000 1.261 326 I HN 0.298 nan 8.210 nan 0.000 0.448 327 I N 5.697 126.254 120.570 -0.021 0.000 2.531 327 I HA 0.462 4.634 4.170 0.004 0.000 0.283 327 I C -1.213 174.926 176.117 0.036 0.000 1.083 327 I CA -0.194 61.098 61.300 -0.014 0.000 1.071 327 I CB 1.614 39.587 38.000 -0.045 0.000 1.210 327 I HN 0.487 nan 8.210 nan 0.000 0.450 328 D N 4.594 125.002 120.400 0.013 0.000 2.764 328 D HA 0.436 5.078 4.640 0.004 0.000 0.293 328 D C -1.293 175.016 176.300 0.015 0.000 1.287 328 D CA -0.400 53.611 54.000 0.018 0.000 0.768 328 D CB 1.822 42.629 40.800 0.011 0.000 1.288 328 D HN 0.201 nan 8.370 nan 0.000 0.426 329 L N 1.437 122.675 121.223 0.025 0.000 2.418 329 L HA 0.253 4.596 4.340 0.004 0.000 0.265 329 L C 0.841 177.752 176.870 0.068 0.000 1.143 329 L CA -0.663 54.208 54.840 0.052 0.000 0.809 329 L CB 0.626 42.717 42.059 0.053 0.000 1.124 329 L HN 0.445 nan 8.230 nan 0.000 0.456 330 H N 4.724 123.801 119.070 0.013 0.000 2.964 330 H HA 0.024 4.582 4.556 0.004 0.000 0.328 330 H C -1.711 173.613 175.328 -0.007 0.000 1.030 330 H CA -1.515 54.544 56.048 0.018 0.000 1.445 330 H CB 1.371 31.179 29.762 0.077 0.000 1.449 330 H HN 0.341 nan 8.280 nan 0.000 0.581 331 P HA -0.131 nan 4.420 nan 0.000 0.221 331 P C 0.242 177.594 177.300 0.086 0.000 1.145 331 P CA 1.370 64.512 63.100 0.071 0.000 0.795 331 P CB 0.397 32.088 31.700 -0.015 0.000 0.775 332 E N -1.977 118.329 120.200 0.176 0.000 2.489 332 E HA 0.061 4.413 4.350 0.004 0.000 0.204 332 E C 0.093 176.292 176.600 -0.668 0.000 1.006 332 E CA 0.030 56.259 56.400 -0.285 0.000 0.936 332 E CB 0.180 29.604 29.700 -0.461 0.000 1.002 332 E HN 0.455 nan 8.360 nan 0.000 0.488 333 H N 0.165 119.214 119.070 -0.036 0.000 3.078 333 H HA 0.102 4.661 4.556 0.004 0.000 0.319 333 H C 0.528 175.854 175.328 -0.003 0.000 0.995 333 H CA -0.364 55.626 56.048 -0.097 0.000 1.417 333 H CB 1.625 31.221 29.762 -0.276 0.000 1.598 333 H HN 0.027 nan 8.280 nan 0.000 0.515 334 S N 1.795 117.548 115.700 0.088 0.000 2.507 334 S HA -0.161 4.311 4.470 0.004 0.000 0.235 334 S C 1.127 175.766 174.600 0.065 0.000 0.988 334 S CA 0.781 59.021 58.200 0.067 0.000 0.944 334 S CB -0.138 63.086 63.200 0.040 0.000 0.762 334 S HN 0.607 nan 8.310 nan 0.000 0.526 335 N N 0.939 119.682 118.700 0.071 0.000 2.314 335 N HA 0.141 4.883 4.740 0.004 0.000 0.200 335 N C -0.462 175.068 175.510 0.032 0.000 1.135 335 N CA -0.201 52.876 53.050 0.045 0.000 0.835 335 N CB 0.116 38.624 38.487 0.036 0.000 0.989 335 N HN 0.328 nan 8.380 nan 0.000 0.478 336 V N 0.735 120.683 119.914 0.057 0.000 2.531 336 V HA 0.416 4.539 4.120 0.004 0.000 0.301 336 V C -0.521 175.614 176.094 0.068 0.000 1.034 336 V CA -0.937 61.390 62.300 0.044 0.000 0.865 336 V CB 2.126 33.974 31.823 0.042 0.000 0.995 336 V HN -0.079 nan 8.190 nan 0.000 0.424 337 V N 5.647 125.579 119.914 0.029 0.000 2.513 337 V HA 0.566 4.688 4.120 0.004 0.000 0.299 337 V C -0.390 175.709 176.094 0.008 0.000 1.035 337 V CA -0.605 61.708 62.300 0.022 0.000 0.889 337 V CB 1.939 33.765 31.823 0.006 0.000 0.988 337 V HN 0.580 nan 8.190 nan 0.000 0.440 338 I N 3.469 124.041 120.570 0.004 0.000 2.433 338 I HA 0.737 4.909 4.170 0.004 0.000 0.292 338 I C 0.186 176.303 176.117 0.001 0.000 1.001 338 I CA -0.580 60.715 61.300 -0.009 0.000 1.119 338 I CB 1.661 39.637 38.000 -0.041 0.000 1.289 338 I HN 0.732 nan 8.210 nan 0.000 0.438 339 A N 5.197 128.039 122.820 0.036 0.000 2.410 339 A HA 0.906 5.229 4.320 0.004 0.000 0.289 339 A C -0.455 177.206 177.584 0.128 0.000 1.200 339 A CA -0.321 51.782 52.037 0.110 0.000 0.751 339 A CB 1.160 20.275 19.000 0.191 0.000 1.161 339 A HN 0.922 nan 8.150 nan 0.000 0.459 340 A N 0.947 123.679 122.820 -0.148 0.000 2.588 340 A HA 0.836 5.158 4.320 0.004 0.000 0.290 340 A C 0.678 177.978 177.584 -0.473 0.000 1.136 340 A CA -0.039 51.904 52.037 -0.157 0.000 0.681 340 A CB 0.350 19.320 19.000 -0.050 0.000 1.282 340 A HN 2.587 nan 8.150 nan 0.000 0.421 341 G N -0.999 107.678 108.800 -0.205 0.000 2.338 341 G HA2 -0.218 3.744 3.960 0.004 0.000 0.296 341 G HA3 -0.218 3.744 3.960 0.004 0.000 0.296 341 G C 0.174 174.931 174.900 -0.239 0.000 1.040 341 G CA 0.738 45.747 45.100 -0.153 0.000 1.004 341 G HN 0.974 nan 8.290 nan 0.000 0.509 342 F N 0.875 120.788 119.950 -0.062 0.000 2.722 342 F HA 0.140 4.669 4.527 0.004 0.000 0.298 342 F C 2.018 177.830 175.800 0.020 0.000 1.175 342 F CA 0.912 58.765 58.000 -0.245 0.000 1.462 342 F CB 0.080 38.755 39.000 -0.542 0.000 1.111 342 F HN 0.360 nan 8.300 nan 0.000 0.592 343 S N 0.300 116.101 115.700 0.169 0.000 3.462 343 S HA -0.198 4.274 4.470 0.004 0.000 0.370 343 S C 1.565 176.169 174.600 0.007 0.000 1.028 343 S CA 0.638 58.933 58.200 0.158 0.000 1.119 343 S CB -1.877 61.472 63.200 0.247 0.000 0.906 343 S HN 1.046 nan 8.310 nan 0.000 0.471 344 G N 0.582 109.241 108.800 -0.235 0.000 2.179 344 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 344 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 344 G C -0.103 174.667 174.900 -0.216 0.000 0.977 344 G CA 0.948 45.495 45.100 -0.923 0.000 0.641 344 G HN 1.638 nan 8.290 nan 0.000 0.533 345 H N -3.841 115.258 119.070 0.049 0.000 2.885 345 H HA 0.535 5.093 4.556 0.004 0.000 0.237 345 H C 1.456 177.096 175.328 0.520 0.000 1.229 345 H CA 0.445 56.640 56.048 0.246 0.000 0.947 345 H CB 0.209 30.162 29.762 0.318 0.000 2.223 345 H HN 0.337 nan 8.280 nan 0.000 0.628 346 G N -0.231 108.652 108.800 0.138 0.000 2.887 346 G HA2 -0.097 3.865 3.960 0.004 0.000 0.211 346 G HA3 -0.097 3.865 3.960 0.004 0.000 0.211 346 G C 0.923 175.795 174.900 -0.046 0.000 1.152 346 G CA -0.057 45.017 45.100 -0.043 0.000 0.769 346 G HN 0.376 nan 8.290 nan 0.000 0.541 347 F N 2.857 122.777 119.950 -0.051 0.000 2.126 347 F HA -0.112 4.417 4.527 0.003 0.000 0.299 347 F C 2.833 178.656 175.800 0.039 0.000 1.096 347 F CA 2.003 59.977 58.000 -0.044 0.000 1.255 347 F CB 0.145 39.113 39.000 -0.054 0.000 0.997 347 F HN 0.223 nan 8.300 nan 0.000 0.479 348 K N -0.938 119.479 120.400 0.028 0.000 2.211 348 K HA -0.215 4.107 4.320 0.004 0.000 0.204 348 K C 1.510 178.042 176.600 -0.113 0.000 1.047 348 K CA 1.956 58.206 56.287 -0.062 0.000 0.935 348 K CB -0.990 31.336 32.500 -0.291 0.000 0.728 348 K HN 0.307 nan 8.250 nan 0.000 0.452 349 F N 2.160 122.116 119.950 0.009 0.000 2.776 349 F HA 0.084 4.613 4.527 0.004 0.000 0.300 349 F C 2.408 178.043 175.800 -0.274 0.000 1.116 349 F CA 0.413 58.361 58.000 -0.086 0.000 1.375 349 F CB 0.109 39.100 39.000 -0.014 0.000 1.109 349 F HN 0.128 nan 8.300 nan 0.000 0.585 350 S N -0.129 115.432 115.700 -0.233 0.000 2.402 350 S HA -0.253 4.219 4.470 0.004 0.000 0.233 350 S C 2.232 176.599 174.600 -0.389 0.000 1.030 350 S CA 1.503 59.466 58.200 -0.395 0.000 1.003 350 S CB -1.112 61.733 63.200 -0.591 0.000 0.813 350 S HN 0.437 nan 8.310 nan 0.000 0.477 351 S N 2.119 117.448 115.700 -0.619 0.000 2.356 351 S HA 0.059 4.531 4.470 0.004 0.000 0.223 351 S C 2.151 176.471 174.600 -0.466 0.000 1.032 351 S CA 0.925 58.666 58.200 -0.765 0.000 1.005 351 S CB -1.628 60.629 63.200 -1.572 0.000 0.867 351 S HN 0.672 nan 8.310 nan 0.000 0.449 352 G N 1.281 109.852 108.800 -0.382 0.000 2.408 352 G HA2 -0.084 3.878 3.960 0.004 0.000 0.217 352 G HA3 -0.084 3.878 3.960 0.004 0.000 0.217 352 G C 1.438 176.155 174.900 -0.305 0.000 1.150 352 G CA 0.901 45.843 45.100 -0.265 0.000 0.776 352 G HN 0.470 nan 8.290 nan 0.000 0.542 353 V N 1.537 121.294 119.914 -0.261 0.000 2.427 353 V HA -0.051 4.072 4.120 0.004 0.000 0.248 353 V C 3.107 179.053 176.094 -0.246 0.000 1.051 353 V CA 1.817 63.965 62.300 -0.254 0.000 1.048 353 V CB -0.866 30.798 31.823 -0.265 0.000 0.666 353 V HN 0.432 nan 8.190 nan 0.000 0.456 354 G N -0.475 108.160 108.800 -0.275 0.000 2.422 354 G HA2 -0.307 3.656 3.960 0.004 0.000 0.218 354 G HA3 -0.307 3.656 3.960 0.004 0.000 0.218 354 G C 1.519 176.297 174.900 -0.203 0.000 1.146 354 G CA 1.009 45.957 45.100 -0.254 0.000 0.769 354 G HN 0.595 nan 8.290 nan 0.000 0.547 355 E N -0.084 119.992 120.200 -0.206 0.000 2.072 355 E HA -0.093 4.259 4.350 0.004 0.000 0.191 355 E C 2.603 179.122 176.600 -0.133 0.000 0.985 355 E CA 1.046 57.361 56.400 -0.143 0.000 0.801 355 E CB -0.108 29.529 29.700 -0.104 0.000 0.750 355 E HN 0.225 nan 8.360 nan 0.000 0.452 356 V N 1.426 121.206 119.914 -0.222 0.000 2.343 356 V HA -0.273 3.850 4.120 0.004 0.000 0.247 356 V C 2.465 178.506 176.094 -0.089 0.000 1.051 356 V CA 1.597 63.797 62.300 -0.166 0.000 1.036 356 V CB -0.452 31.234 31.823 -0.230 0.000 0.654 356 V HN 0.361 nan 8.190 nan 0.000 0.451 357 L N -0.269 120.892 121.223 -0.103 0.000 2.083 357 L HA -0.167 4.175 4.340 0.004 0.000 0.209 357 L C 2.697 179.531 176.870 -0.061 0.000 1.083 357 L CA 1.770 56.566 54.840 -0.072 0.000 0.752 357 L CB -0.697 41.312 42.059 -0.083 0.000 0.899 357 L HN 0.379 nan 8.230 nan 0.000 0.433 358 S N -0.494 115.160 115.700 -0.077 0.000 2.356 358 S HA -0.226 4.247 4.470 0.004 0.000 0.223 358 S C 1.981 176.557 174.600 -0.041 0.000 1.032 358 S CA 1.406 59.566 58.200 -0.067 0.000 1.005 358 S CB -0.039 63.109 63.200 -0.087 0.000 0.867 358 S HN 0.442 nan 8.310 nan 0.000 0.449 359 Q N 0.227 120.009 119.800 -0.030 0.000 2.084 359 Q HA -0.031 4.312 4.340 0.004 0.000 0.202 359 Q C 2.327 178.326 176.000 -0.003 0.000 0.978 359 Q CA 1.546 57.345 55.803 -0.007 0.000 0.844 359 Q CB -0.299 28.450 28.738 0.019 0.000 0.898 359 Q HN 0.508 nan 8.270 nan 0.000 0.426 360 L N 0.050 121.270 121.223 -0.005 0.000 2.046 360 L HA -0.191 4.152 4.340 0.004 0.000 0.208 360 L C 2.495 179.366 176.870 0.002 0.000 1.077 360 L CA 1.009 55.850 54.840 0.002 0.000 0.747 360 L CB -0.559 41.501 42.059 0.002 0.000 0.896 360 L HN 0.228 nan 8.230 nan 0.000 0.432 361 A N -0.107 122.709 122.820 -0.007 0.000 1.930 361 A HA -0.118 4.205 4.320 0.004 0.000 0.217 361 A C 2.192 179.776 177.584 0.000 0.000 1.175 361 A CA 1.329 53.364 52.037 -0.004 0.000 0.627 361 A CB -0.508 18.483 19.000 -0.015 0.000 0.815 361 A HN 0.380 nan 8.150 nan 0.000 0.443 362 L N -0.944 120.276 121.223 -0.005 0.000 2.209 362 L HA -0.019 4.323 4.340 0.004 0.000 0.207 362 L C 2.448 179.320 176.870 0.003 0.000 1.094 362 L CA 1.646 56.485 54.840 -0.002 0.000 0.790 362 L CB -0.218 41.835 42.059 -0.010 0.000 0.932 362 L HN 0.626 nan 8.230 nan 0.000 0.447 363 T N -5.502 109.054 114.554 0.004 0.000 3.004 363 T HA 0.281 4.633 4.350 0.004 0.000 0.266 363 T C 1.381 176.086 174.700 0.009 0.000 0.986 363 T CA 0.497 62.601 62.100 0.006 0.000 0.902 363 T CB 1.033 69.904 68.868 0.004 0.000 1.118 363 T HN 0.331 nan 8.240 nan 0.000 0.522 364 G N 1.531 110.337 108.800 0.011 0.000 2.184 364 G HA2 -0.237 3.726 3.960 0.004 0.000 0.264 364 G HA3 -0.237 3.726 3.960 0.004 0.000 0.264 364 G C -0.080 174.829 174.900 0.014 0.000 0.975 364 G CA 0.654 45.763 45.100 0.015 0.000 0.642 364 G HN 0.784 nan 8.290 nan 0.000 0.536 365 K N -1.424 118.984 120.400 0.013 0.000 2.499 365 K HA 0.774 5.096 4.320 0.004 0.000 0.277 365 K C -0.897 175.718 176.600 0.024 0.000 1.025 365 K CA -0.345 55.952 56.287 0.016 0.000 0.900 365 K CB 2.054 34.561 32.500 0.011 0.000 1.494 365 K HN 0.186 nan 8.250 nan 0.000 0.442 366 T N -0.371 114.205 114.554 0.036 0.000 2.900 366 T HA 0.123 4.475 4.350 0.004 0.000 0.303 366 T C -0.040 174.699 174.700 0.066 0.000 1.142 366 T CA -0.604 61.536 62.100 0.068 0.000 1.007 366 T CB 1.432 70.357 68.868 0.094 0.000 1.156 366 T HN 0.743 nan 8.240 nan 0.000 0.490 367 E N 1.337 121.577 120.200 0.067 0.000 2.358 367 E HA -0.021 4.332 4.350 0.004 0.000 0.195 367 E C -0.173 176.390 176.600 -0.063 0.000 1.010 367 E CA 0.517 56.904 56.400 -0.022 0.000 0.856 367 E CB -0.218 29.432 29.700 -0.083 0.000 0.795 367 E HN 0.644 nan 8.360 nan 0.000 0.504 368 H N 1.074 120.138 119.070 -0.010 0.000 2.615 368 H HA 0.150 4.708 4.556 0.004 0.000 0.363 368 H C -0.518 174.802 175.328 -0.012 0.000 1.148 368 H CA -0.160 55.884 56.048 -0.006 0.000 1.401 368 H CB 0.749 30.515 29.762 0.007 0.000 1.461 368 H HN 0.001 nan 8.280 nan 0.000 0.588 369 D N 2.363 122.814 120.400 0.085 0.000 2.339 369 D HA 0.051 4.693 4.640 0.004 0.000 0.241 369 D C 0.355 176.647 176.300 -0.014 0.000 1.183 369 D CA -0.292 53.709 54.000 0.002 0.000 0.859 369 D CB 0.169 40.941 40.800 -0.047 0.000 1.067 369 D HN 0.633 nan 8.370 nan 0.000 0.484 370 I N 0.893 121.456 120.570 -0.012 0.000 3.833 370 I HA 0.144 4.316 4.170 0.004 0.000 0.328 370 I C 1.363 177.397 176.117 -0.139 0.000 1.554 370 I CA -0.483 60.825 61.300 0.012 0.000 1.116 370 I CB 0.233 38.350 38.000 0.195 0.000 1.182 370 I HN 0.141 nan 8.210 nan 0.000 0.459 371 S N 2.846 118.427 115.700 -0.199 0.000 2.387 371 S HA -0.238 4.234 4.470 0.004 0.000 0.230 371 S C 1.947 176.361 174.600 -0.310 0.000 1.035 371 S CA 1.625 59.706 58.200 -0.199 0.000 1.014 371 S CB -0.961 62.139 63.200 -0.168 0.000 0.836 371 S HN 0.784 nan 8.310 nan 0.000 0.466 372 I N -2.734 117.491 120.570 -0.575 0.000 2.916 372 I HA 0.122 4.294 4.170 0.004 0.000 0.267 372 I C 0.932 176.655 176.117 -0.656 0.000 1.263 372 I CA 0.934 61.809 61.300 -0.709 0.000 1.471 372 I CB -0.590 36.795 38.000 -1.025 0.000 1.089 372 I HN 0.075 nan 8.210 nan 0.000 0.468 373 F N 1.056 120.887 119.950 -0.199 0.000 2.664 373 F HA 0.323 4.852 4.527 0.004 0.000 0.303 373 F C 1.512 177.261 175.800 -0.086 0.000 1.092 373 F CA -0.930 56.991 58.000 -0.132 0.000 1.305 373 F CB -0.738 38.193 39.000 -0.115 0.000 1.054 373 F HN -0.048 nan 8.300 nan 0.000 0.565 374 S N 1.250 116.962 115.700 0.021 0.000 2.563 374 S HA -0.028 4.444 4.470 0.004 0.000 0.294 374 S C 1.510 176.114 174.600 0.008 0.000 1.279 374 S CA -0.269 57.934 58.200 0.004 0.000 1.069 374 S CB 0.231 63.410 63.200 -0.036 0.000 0.828 374 S HN 0.437 nan 8.310 nan 0.000 0.497 375 I N 4.180 124.747 120.570 -0.005 0.000 3.001 375 I HA -0.048 4.125 4.170 0.004 0.000 0.268 375 I C 1.060 177.159 176.117 -0.030 0.000 1.267 375 I CA 0.914 62.200 61.300 -0.025 0.000 1.472 375 I CB -0.142 37.825 38.000 -0.055 0.000 1.089 375 I HN 0.724 nan 8.210 nan 0.000 0.468 376 N N 0.475 119.160 118.700 -0.025 0.000 2.280 376 N HA 0.037 4.780 4.740 0.004 0.000 0.192 376 N C 0.046 175.544 175.510 -0.020 0.000 1.109 376 N CA -0.340 52.696 53.050 -0.024 0.000 0.855 376 N CB 0.180 38.652 38.487 -0.024 0.000 0.974 376 N HN 0.304 nan 8.380 nan 0.000 0.482 377 R N 1.038 121.527 120.500 -0.018 0.000 2.590 377 R HA 0.147 4.489 4.340 0.004 0.000 0.274 377 R C -2.043 174.253 176.300 -0.007 0.000 1.061 377 R CA -1.009 55.081 56.100 -0.018 0.000 1.081 377 R CB 0.034 30.321 30.300 -0.020 0.000 0.984 377 R HN -0.113 nan 8.270 nan 0.000 0.448 378 P HA -0.168 nan 4.420 nan 0.000 0.215 378 P C 1.041 178.346 177.300 0.008 0.000 1.153 378 P CA 1.980 65.080 63.100 -0.001 0.000 0.853 378 P CB -0.004 31.695 31.700 -0.003 0.000 0.788 379 A N -1.068 121.762 122.820 0.017 0.000 2.125 379 A HA -0.137 4.185 4.320 0.004 0.000 0.219 379 A C 2.044 179.646 177.584 0.030 0.000 1.156 379 A CA 1.032 53.086 52.037 0.028 0.000 0.671 379 A CB -1.438 17.591 19.000 0.049 0.000 0.794 379 A HN 0.138 nan 8.150 nan 0.000 0.459 380 L N -1.583 119.656 121.223 0.027 0.000 2.156 380 L HA 0.082 4.424 4.340 0.004 0.000 0.208 380 L C 0.559 177.436 176.870 0.013 0.000 1.095 380 L CA 1.546 56.400 54.840 0.024 0.000 0.770 380 L CB -0.292 41.779 42.059 0.019 0.000 0.914 380 L HN 0.369 nan 8.230 nan 0.000 0.439 381 K N 0.636 121.041 120.400 0.008 0.000 3.161 381 K HA -0.192 4.130 4.320 0.004 0.000 0.270 381 K C 0.031 176.630 176.600 -0.002 0.000 1.115 381 K CA 0.802 57.091 56.287 0.004 0.000 0.789 381 K CB -1.687 30.817 32.500 0.007 0.000 1.256 381 K HN 0.439 nan 8.250 nan 0.000 0.492 382 E N 1.246 121.441 120.200 -0.008 0.000 2.331 382 E HA 0.447 4.799 4.350 0.004 0.000 0.272 382 E C -0.305 176.285 176.600 -0.017 0.000 1.036 382 E CA 0.344 56.733 56.400 -0.018 0.000 0.864 382 E CB 1.062 30.744 29.700 -0.030 0.000 1.035 382 E HN 0.326 nan 8.360 nan 0.000 0.408 383 S N 3.305 118.994 115.700 -0.018 0.000 2.596 383 S HA 0.535 5.008 4.470 0.004 0.000 0.270 383 S C -0.531 174.063 174.600 -0.009 0.000 1.155 383 S CA -0.997 57.197 58.200 -0.011 0.000 0.827 383 S CB 0.680 63.879 63.200 -0.002 0.000 1.130 383 S HN 0.408 nan 8.310 nan 0.000 0.467 384 L N 2.196 123.420 121.223 0.002 0.000 2.357 384 L HA 0.427 4.770 4.340 0.004 0.000 0.273 384 L C 1.677 178.562 176.870 0.026 0.000 1.080 384 L CA -0.878 53.973 54.840 0.020 0.000 0.803 384 L CB 0.863 42.940 42.059 0.030 0.000 1.174 384 L HN 0.795 nan 8.230 nan 0.000 0.443 385 Q N 1.358 121.182 119.800 0.040 0.000 2.046 385 Q HA -0.032 4.310 4.340 0.004 0.000 0.200 385 Q C -0.103 175.919 176.000 0.036 0.000 0.975 385 Q CA 1.255 57.081 55.803 0.038 0.000 0.836 385 Q CB 0.047 28.814 28.738 0.049 0.000 0.896 385 Q HN 0.500 nan 8.270 nan 0.000 0.428 386 K N 1.741 122.166 120.400 0.043 0.000 2.425 386 K HA 0.280 4.603 4.320 0.004 0.000 0.259 386 K C -0.508 176.109 176.600 0.030 0.000 0.978 386 K CA -0.139 56.169 56.287 0.035 0.000 0.883 386 K CB 1.626 34.151 32.500 0.041 0.000 1.110 386 K HN 0.126 nan 8.250 nan 0.000 0.436 387 T N 0.000 114.567 114.554 0.021 0.000 3.816 387 T HA 0.000 4.352 4.350 0.004 0.000 0.228 387 T CA 0.000 62.109 62.100 0.015 0.000 1.349 387 T CB 0.000 68.875 68.868 0.011 0.000 0.612 387 T HN 0.000 nan 8.240 nan 0.000 0.658