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 3bhf_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTKI 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 K 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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 T N 2.351 116.913 114.554 0.013 0.000 2.743 2 T HA 0.366 4.696 4.350 -0.033 0.000 0.292 2 T C -0.585 174.007 174.700 -0.180 0.000 0.972 2 T CA -0.167 61.852 62.100 -0.134 0.000 0.967 2 T CB 0.572 69.298 68.868 -0.236 0.000 0.926 2 T HN 0.346 nan 8.240 nan 0.000 0.459 3 H N 2.965 121.880 119.070 -0.259 0.000 2.562 3 H HA 0.510 5.046 4.556 -0.033 0.000 0.314 3 H C -0.870 174.279 175.328 -0.298 0.000 1.079 3 H CA -0.788 55.174 56.048 -0.143 0.000 1.349 3 H CB 0.119 29.842 29.762 -0.065 0.000 1.432 3 H HN 0.425 nan 8.280 nan 0.000 0.479 4 F N 2.464 122.162 119.950 -0.420 0.000 2.411 4 F HA 0.152 4.660 4.527 -0.033 0.000 0.324 4 F C 1.488 177.087 175.800 -0.335 0.000 1.086 4 F CA -0.457 57.379 58.000 -0.274 0.000 1.028 4 F CB 0.986 39.888 39.000 -0.164 0.000 1.284 4 F HN 0.604 nan 8.300 nan 0.000 0.501 5 D N -0.036 120.389 120.400 0.042 0.000 2.149 5 D HA 0.045 4.665 4.640 -0.033 0.000 0.206 5 D C -0.084 176.225 176.300 0.014 0.000 0.967 5 D CA 1.445 55.452 54.000 0.011 0.000 0.848 5 D CB 0.269 41.086 40.800 0.029 0.000 0.998 5 D HN 0.022 nan 8.370 nan 0.000 0.474 6 V N 1.106 121.044 119.914 0.040 0.000 2.760 6 V HA 0.397 4.498 4.120 -0.033 0.000 0.309 6 V C -0.308 175.762 176.094 -0.040 0.000 1.077 6 V CA -0.752 61.549 62.300 0.001 0.000 0.910 6 V CB 2.848 34.662 31.823 -0.015 0.000 1.008 6 V HN -0.098 nan 8.190 nan 0.000 0.424 7 I N 3.499 124.035 120.570 -0.055 0.000 2.433 7 I HA 0.541 4.691 4.170 -0.033 0.000 0.292 7 I C -0.752 175.317 176.117 -0.080 0.000 1.001 7 I CA -0.845 60.381 61.300 -0.123 0.000 1.119 7 I CB 2.163 40.113 38.000 -0.083 0.000 1.289 7 I HN 0.297 nan 8.210 nan 0.000 0.438 8 V N 7.092 126.940 119.914 -0.111 0.000 2.417 8 V HA 0.337 4.437 4.120 -0.033 0.000 0.291 8 V C -0.122 175.942 176.094 -0.051 0.000 1.024 8 V CA -0.704 61.557 62.300 -0.064 0.000 0.861 8 V CB 1.895 33.673 31.823 -0.075 0.000 0.985 8 V HN 0.362 nan 8.190 nan 0.000 0.436 9 V N 4.114 124.036 119.914 0.014 0.000 2.311 9 V HA 0.806 4.906 4.120 -0.033 0.000 0.275 9 V C 0.594 176.717 176.094 0.048 0.000 1.022 9 V CA 0.310 62.635 62.300 0.042 0.000 0.830 9 V CB 0.729 32.659 31.823 0.178 0.000 1.012 9 V HN 1.272 nan 8.190 nan 0.000 0.452 10 G N 4.432 113.237 108.800 0.008 0.000 3.035 10 G HA2 0.196 4.136 3.960 -0.033 0.000 0.674 10 G HA3 0.196 4.136 3.960 -0.033 0.000 0.674 10 G C -0.113 174.811 174.900 0.041 0.000 1.159 10 G CA -0.310 44.817 45.100 0.044 0.000 1.098 10 G HN 1.433 nan 8.290 nan 0.000 0.473 11 A N 1.762 124.603 122.820 0.034 0.000 3.260 11 A HA 0.775 5.075 4.320 -0.033 0.000 0.268 11 A C 1.397 179.006 177.584 0.043 0.000 1.491 11 A CA 1.114 53.160 52.037 0.016 0.000 1.181 11 A CB -0.212 18.779 19.000 -0.015 0.000 1.137 11 A HN 1.919 nan 8.150 nan 0.000 0.642 12 G N -0.221 108.627 108.800 0.080 0.000 3.022 12 G HA2 0.332 4.272 3.960 -0.033 0.000 0.157 12 G HA3 0.332 4.272 3.960 -0.033 0.000 0.157 12 G C 1.243 176.145 174.900 0.003 0.000 1.468 12 G CA 0.652 45.799 45.100 0.078 0.000 1.058 12 G HN 0.338 nan 8.290 nan 0.000 0.581 13 S N 0.077 115.826 115.700 0.083 0.000 2.353 13 S HA -0.159 4.291 4.470 -0.033 0.000 0.222 13 S C 2.484 177.010 174.600 -0.123 0.000 1.035 13 S CA 1.774 60.003 58.200 0.047 0.000 1.025 13 S CB -0.288 62.955 63.200 0.071 0.000 0.902 13 S HN 0.323 nan 8.310 nan 0.000 0.440 14 M N 1.074 120.561 119.600 -0.187 0.000 2.160 14 M HA 0.112 4.572 4.480 -0.033 0.000 0.264 14 M C 2.597 178.807 176.300 -0.149 0.000 1.073 14 M CA 1.462 56.615 55.300 -0.246 0.000 1.142 14 M CB -2.279 30.143 32.600 -0.297 0.000 1.358 14 M HN 0.425 nan 8.290 nan 0.000 0.422 15 G N 0.285 109.038 108.800 -0.077 0.000 2.459 15 G HA2 -0.264 3.676 3.960 -0.033 0.000 0.217 15 G HA3 -0.264 3.676 3.960 -0.033 0.000 0.217 15 G C 1.606 176.462 174.900 -0.074 0.000 1.183 15 G CA 1.257 46.324 45.100 -0.056 0.000 0.776 15 G HN 0.334 nan 8.290 nan 0.000 0.552 16 M N 1.330 120.897 119.600 -0.055 0.000 2.132 16 M HA 0.224 4.684 4.480 -0.033 0.000 0.263 16 M C 2.710 178.928 176.300 -0.138 0.000 1.065 16 M CA 1.431 56.707 55.300 -0.039 0.000 1.122 16 M CB -0.493 32.121 32.600 0.024 0.000 1.365 16 M HN 0.251 nan 8.290 nan 0.000 0.411 17 A N -0.331 122.340 122.820 -0.249 0.000 1.883 17 A HA -0.036 4.264 4.320 -0.033 0.000 0.217 17 A C 2.367 179.721 177.584 -0.384 0.000 1.186 17 A CA 2.185 53.832 52.037 -0.651 0.000 0.624 17 A CB -1.477 17.227 19.000 -0.494 0.000 0.822 17 A HN 0.599 nan 8.150 nan 0.000 0.444 18 A N -0.568 122.111 122.820 -0.235 0.000 1.908 18 A HA 0.074 4.375 4.320 -0.033 0.000 0.218 18 A C 2.412 179.916 177.584 -0.134 0.000 1.181 18 A CA 2.046 53.984 52.037 -0.166 0.000 0.627 18 A CB -1.395 17.531 19.000 -0.123 0.000 0.818 18 A HN 0.778 nan 8.150 nan 0.000 0.445 19 G N -1.814 106.918 108.800 -0.112 0.000 2.408 19 G HA2 -0.243 3.698 3.960 -0.033 0.000 0.217 19 G HA3 -0.243 3.698 3.960 -0.033 0.000 0.217 19 G C 1.536 176.400 174.900 -0.059 0.000 1.150 19 G CA 1.207 46.261 45.100 -0.077 0.000 0.776 19 G HN 0.669 nan 8.290 nan 0.000 0.542 20 Y N 0.897 121.067 120.300 -0.216 0.000 2.145 20 Y HA -0.141 4.390 4.550 -0.032 0.000 0.286 20 Y C 2.986 178.786 175.900 -0.166 0.000 1.145 20 Y CA 2.071 60.056 58.100 -0.191 0.000 1.148 20 Y CB -0.020 38.219 38.460 -0.368 0.000 0.981 20 Y HN 0.122 nan 8.280 nan 0.000 0.507 21 Q N 0.548 120.184 119.800 -0.272 0.000 2.084 21 Q HA -0.166 4.154 4.340 -0.033 0.000 0.202 21 Q C 2.418 178.271 176.000 -0.244 0.000 0.978 21 Q CA 1.855 57.472 55.803 -0.309 0.000 0.844 21 Q CB -0.482 28.153 28.738 -0.171 0.000 0.898 21 Q HN 0.587 nan 8.270 nan 0.000 0.426 22 L N -0.076 121.046 121.223 -0.169 0.000 2.027 22 L HA -0.125 4.196 4.340 -0.033 0.000 0.206 22 L C 2.489 179.290 176.870 -0.114 0.000 1.074 22 L CA 1.077 55.847 54.840 -0.117 0.000 0.745 22 L CB -0.632 41.379 42.059 -0.080 0.000 0.898 22 L HN 0.106 nan 8.230 nan 0.000 0.433 23 A N -0.010 122.737 122.820 -0.122 0.000 1.933 23 A HA -0.256 4.044 4.320 -0.033 0.000 0.218 23 A C 2.338 179.844 177.584 -0.131 0.000 1.175 23 A CA 1.846 53.828 52.037 -0.092 0.000 0.628 23 A CB -0.463 18.503 19.000 -0.056 0.000 0.814 23 A HN 0.305 nan 8.150 nan 0.000 0.444 24 K N -0.475 119.777 120.400 -0.248 0.000 2.281 24 K HA -0.142 4.158 4.320 -0.033 0.000 0.203 24 K C 1.459 177.965 176.600 -0.157 0.000 1.046 24 K CA 1.475 57.603 56.287 -0.264 0.000 0.938 24 K CB -0.102 32.100 32.500 -0.496 0.000 0.737 24 K HN 0.643 nan 8.250 nan 0.000 0.458 25 Q N -1.237 118.484 119.800 -0.131 0.000 2.220 25 Q HA 0.148 4.468 4.340 -0.033 0.000 0.205 25 Q C 0.389 176.356 176.000 -0.055 0.000 0.865 25 Q CA 0.318 56.071 55.803 -0.083 0.000 0.960 25 Q CB 1.242 29.934 28.738 -0.077 0.000 1.097 25 Q HN 0.490 nan 8.270 nan 0.000 0.493 26 G N 0.741 109.511 108.800 -0.050 0.000 2.143 26 G HA2 -0.252 3.688 3.960 -0.033 0.000 0.248 26 G HA3 -0.252 3.688 3.960 -0.033 0.000 0.248 26 G C 0.139 175.029 174.900 -0.016 0.000 0.991 26 G CA -0.013 45.071 45.100 -0.027 0.000 0.689 26 G HN 0.254 nan 8.290 nan 0.000 0.522 27 V N 1.324 121.225 119.914 -0.022 0.000 2.427 27 V HA 0.226 4.326 4.120 -0.033 0.000 0.268 27 V C 1.215 177.321 176.094 0.020 0.000 1.046 27 V CA -0.081 62.216 62.300 -0.006 0.000 0.970 27 V CB 1.421 33.233 31.823 -0.018 0.000 1.001 27 V HN 0.404 nan 8.190 nan 0.000 0.476 28 K N 4.187 124.613 120.400 0.043 0.000 2.361 28 K HA 0.096 4.396 4.320 -0.033 0.000 0.283 28 K C -0.127 176.595 176.600 0.203 0.000 1.078 28 K CA 0.239 56.589 56.287 0.104 0.000 1.041 28 K CB -0.017 32.517 32.500 0.057 0.000 0.932 28 K HN 0.787 nan 8.250 nan 0.000 0.462 29 T N 4.720 119.375 114.554 0.167 0.000 2.856 29 T HA 0.381 4.711 4.350 -0.033 0.000 0.283 29 T C -1.147 173.458 174.700 -0.158 0.000 1.008 29 T CA -0.783 61.343 62.100 0.044 0.000 0.997 29 T CB 1.269 70.117 68.868 -0.033 0.000 0.992 29 T HN 0.467 nan 8.240 nan 0.000 0.454 30 L N 3.619 124.520 121.223 -0.537 0.000 2.349 30 L HA 0.697 5.018 4.340 -0.033 0.000 0.278 30 L C -1.795 174.792 176.870 -0.472 0.000 0.996 30 L CA -0.643 53.689 54.840 -0.848 0.000 0.825 30 L CB 0.902 41.902 42.059 -1.764 0.000 1.243 30 L HN 0.531 nan 8.230 nan 0.000 0.412 31 L N 6.036 127.058 121.223 -0.334 0.000 2.305 31 L HA 0.633 4.953 4.340 -0.033 0.000 0.284 31 L C -0.691 176.037 176.870 -0.238 0.000 1.013 31 L CA -0.464 54.241 54.840 -0.225 0.000 0.819 31 L CB 1.901 43.876 42.059 -0.141 0.000 1.227 31 L HN 0.345 nan 8.230 nan 0.000 0.417 32 V N 2.027 121.810 119.914 -0.219 0.000 2.384 32 V HA 0.433 4.534 4.120 -0.033 0.000 0.287 32 V C -0.704 175.292 176.094 -0.164 0.000 1.020 32 V CA -0.478 61.688 62.300 -0.222 0.000 0.850 32 V CB 1.681 33.358 31.823 -0.244 0.000 0.987 32 V HN 0.685 nan 8.190 nan 0.000 0.436 33 D N 2.881 123.175 120.400 -0.176 0.000 2.457 33 D HA 0.689 5.310 4.640 -0.033 0.000 0.240 33 D C 0.822 176.936 176.300 -0.310 0.000 1.041 33 D CA -0.082 53.814 54.000 -0.172 0.000 0.861 33 D CB 2.383 43.138 40.800 -0.075 0.000 1.394 33 D HN 0.511 nan 8.370 nan 0.000 0.473 34 A N 2.078 124.625 122.820 -0.455 0.000 2.067 34 A HA 0.075 4.375 4.320 -0.033 0.000 0.219 34 A C 0.253 177.155 177.584 -1.137 0.000 1.158 34 A CA 1.160 52.699 52.037 -0.831 0.000 0.661 34 A CB -0.345 17.961 19.000 -1.156 0.000 0.801 34 A HN 0.472 nan 8.150 nan 0.000 0.452 35 F N -2.089 117.601 119.950 -0.434 0.000 3.208 35 F HA 0.514 5.022 4.527 -0.032 0.000 0.286 35 F C -0.280 175.138 175.800 -0.635 0.000 1.532 35 F CA -0.998 56.657 58.000 -0.576 0.000 1.004 35 F CB 0.312 38.805 39.000 -0.846 0.000 1.777 35 F HN -0.101 nan 8.300 nan 0.000 0.384 36 D N 0.749 121.043 120.400 -0.176 0.000 2.400 36 D HA 0.376 4.996 4.640 -0.033 0.000 0.272 36 D C -2.852 173.547 176.300 0.165 0.000 1.220 36 D CA -2.349 51.586 54.000 -0.107 0.000 0.897 36 D CB 0.569 41.295 40.800 -0.122 0.000 1.134 36 D HN -0.115 nan 8.370 nan 0.000 0.507 37 P HA 0.150 nan 4.420 nan 0.000 0.265 37 P C -2.485 174.848 177.300 0.054 0.000 1.193 37 P CA -0.869 62.351 63.100 0.200 0.000 0.765 37 P CB 0.116 31.877 31.700 0.102 0.000 0.823 38 P HA 0.197 nan 4.420 nan 0.000 0.278 38 P C -0.848 176.567 177.300 0.192 0.000 1.238 38 P CA 0.076 63.190 63.100 0.023 0.000 0.794 38 P CB 0.763 32.423 31.700 -0.068 0.000 0.955 39 H N -2.142 117.149 119.070 0.368 0.000 2.959 39 H HA 0.584 5.121 4.556 -0.033 0.000 0.296 39 H C 0.275 175.479 175.328 -0.206 0.000 1.421 39 H CA -0.628 55.441 56.048 0.035 0.000 1.206 39 H CB 0.051 29.802 29.762 -0.018 0.000 1.891 39 H HN 0.274 nan 8.280 nan 0.000 0.573 40 T N -3.130 111.310 114.554 -0.191 0.000 3.174 40 T HA 0.244 4.574 4.350 -0.033 0.000 0.269 40 T C 0.052 174.324 174.700 -0.713 0.000 1.017 40 T CA -0.071 61.574 62.100 -0.760 0.000 0.899 40 T CB -0.914 67.657 68.868 -0.494 0.000 1.077 40 T HN 0.640 nan 8.240 nan 0.000 0.552 41 N N 0.405 118.997 118.700 -0.180 0.000 2.373 41 N HA 0.281 5.001 4.740 -0.033 0.000 0.181 41 N C 1.310 176.973 175.510 0.255 0.000 1.082 41 N CA 0.034 53.014 53.050 -0.117 0.000 0.885 41 N CB 0.389 38.480 38.487 -0.659 0.000 0.977 41 N HN 0.513 nan 8.380 nan 0.000 0.462 42 G N -0.125 108.806 108.800 0.219 0.000 3.134 42 G HA2 0.203 4.143 3.960 -0.033 0.000 0.158 42 G HA3 0.203 4.143 3.960 -0.033 0.000 0.158 42 G C 0.071 175.095 174.900 0.208 0.000 1.334 42 G CA -0.328 44.960 45.100 0.314 0.000 1.001 42 G HN 0.135 nan 8.290 nan 0.000 0.600 43 S N -0.091 115.683 115.700 0.122 0.000 2.754 43 S HA 0.188 4.638 4.470 -0.033 0.000 0.247 43 S C 0.688 175.333 174.600 0.075 0.000 1.031 43 S CA -0.254 58.018 58.200 0.120 0.000 1.014 43 S CB -0.271 63.043 63.200 0.189 0.000 0.918 43 S HN 0.778 nan 8.310 nan 0.000 0.519 44 H N 0.450 119.597 119.070 0.128 0.000 2.652 44 H HA 0.263 4.798 4.556 -0.034 0.000 0.274 44 H C 0.484 175.737 175.328 -0.125 0.000 1.021 44 H CA -0.388 55.637 56.048 -0.039 0.000 1.187 44 H CB -0.005 29.771 29.762 0.024 0.000 1.505 44 H HN 0.540 nan 8.280 nan 0.000 0.530 45 H N -0.139 118.853 119.070 -0.130 0.000 2.748 45 H HA 0.433 4.969 4.556 -0.033 0.000 0.288 45 H C 1.090 176.371 175.328 -0.079 0.000 1.539 45 H CA -0.165 55.830 56.048 -0.089 0.000 1.577 45 H CB 0.350 30.057 29.762 -0.092 0.000 1.721 45 H HN 0.196 nan 8.280 nan 0.000 0.869 46 G N -0.449 108.324 108.800 -0.044 0.000 2.175 46 G HA2 -0.306 3.634 3.960 -0.033 0.000 0.244 46 G HA3 -0.306 3.634 3.960 -0.033 0.000 0.244 46 G C 0.097 174.980 174.900 -0.029 0.000 0.982 46 G CA 0.864 45.939 45.100 -0.042 0.000 0.641 46 G HN 0.747 nan 8.290 nan 0.000 0.527 47 D N -1.475 118.886 120.400 -0.065 0.000 3.322 47 D HA -0.193 4.428 4.640 -0.033 0.000 0.190 47 D C 1.049 177.212 176.300 -0.228 0.000 1.485 47 D CA 3.465 57.416 54.000 -0.080 0.000 2.184 47 D CB -1.569 39.251 40.800 0.034 0.000 1.315 47 D HN 1.683 nan 8.370 nan 0.000 0.435 48 T N -1.994 112.311 114.554 -0.416 0.000 2.907 48 T HA 0.756 5.086 4.350 -0.033 0.000 0.292 48 T C -0.725 173.630 174.700 -0.576 0.000 1.043 48 T CA -0.983 60.732 62.100 -0.642 0.000 1.003 48 T CB 3.314 71.671 68.868 -0.851 0.000 1.084 48 T HN -0.009 nan 8.240 nan 0.000 0.483 49 K N 1.635 121.861 120.400 -0.289 0.000 2.498 49 K HA 0.462 4.763 4.320 -0.033 0.000 0.254 49 K C -0.792 175.925 176.600 0.195 0.000 0.933 49 K CA -0.804 55.499 56.287 0.027 0.000 0.806 49 K CB 2.437 34.844 32.500 -0.155 0.000 1.301 49 K HN 0.582 nan 8.250 nan 0.000 0.432 50 I N 2.861 123.530 120.570 0.165 0.000 2.474 50 I HA 0.295 4.445 4.170 -0.033 0.000 0.287 50 I C 0.558 176.658 176.117 -0.030 0.000 1.048 50 I CA -0.561 60.718 61.300 -0.035 0.000 1.383 50 I CB 0.569 38.432 38.000 -0.228 0.000 1.412 50 I HN 0.576 nan 8.210 nan 0.000 0.531 51 I N 7.117 127.670 120.570 -0.027 0.000 2.406 51 I HA 0.442 4.592 4.170 -0.033 0.000 0.290 51 I C -0.512 175.556 176.117 -0.081 0.000 0.999 51 I CA -0.348 60.933 61.300 -0.032 0.000 1.124 51 I CB 0.899 38.905 38.000 0.009 0.000 1.289 51 I HN 0.583 nan 8.210 nan 0.000 0.441 52 R N 4.936 125.404 120.500 -0.054 0.000 2.888 52 R HA 0.507 4.827 4.340 -0.033 0.000 0.266 52 R C -0.450 175.903 176.300 0.089 0.000 1.020 52 R CA -0.722 55.324 56.100 -0.091 0.000 0.963 52 R CB 1.730 32.045 30.300 0.024 0.000 1.197 52 R HN 0.747 nan 8.270 nan 0.000 0.481 53 H N -0.501 118.627 119.070 0.097 0.000 2.800 53 H HA 0.232 4.770 4.556 -0.031 0.000 0.257 53 H C 0.299 175.712 175.328 0.142 0.000 0.967 53 H CA 0.051 56.164 56.048 0.110 0.000 1.192 53 H CB 0.855 30.653 29.762 0.061 0.000 1.441 53 H HN 0.562 nan 8.280 nan 0.000 0.461 54 A N 1.434 124.372 122.820 0.197 0.000 3.026 54 A HA 0.049 4.350 4.320 -0.033 0.000 0.272 54 A C -1.063 176.581 177.584 0.101 0.000 1.782 54 A CA 0.143 52.252 52.037 0.119 0.000 1.451 54 A CB -1.522 17.498 19.000 0.033 0.000 1.081 54 A HN 0.399 nan 8.150 nan 0.000 0.611 55 Y N 1.021 121.349 120.300 0.046 0.000 2.595 55 Y HA 0.345 4.875 4.550 -0.033 0.000 0.347 55 Y C 1.521 177.448 175.900 0.046 0.000 1.025 55 Y CA 0.256 58.389 58.100 0.054 0.000 1.295 55 Y CB 0.953 39.503 38.460 0.150 0.000 1.147 55 Y HN 0.553 nan 8.280 nan 0.000 0.515 56 G N 2.879 111.662 108.800 -0.030 0.000 2.956 56 G HA2 -0.098 3.843 3.960 -0.033 0.000 0.207 56 G HA3 -0.098 3.843 3.960 -0.033 0.000 0.207 56 G C 1.137 176.077 174.900 0.067 0.000 1.162 56 G CA 0.060 45.175 45.100 0.024 0.000 0.796 56 G HN 0.508 nan 8.290 nan 0.000 0.527 57 E N 0.455 120.695 120.200 0.067 0.000 2.358 57 E HA 0.127 4.457 4.350 -0.033 0.000 0.195 57 E C 1.152 177.982 176.600 0.383 0.000 1.010 57 E CA 0.688 57.175 56.400 0.146 0.000 0.856 57 E CB 0.490 30.146 29.700 -0.073 0.000 0.795 57 E HN 0.361 nan 8.360 nan 0.000 0.504 58 G N 0.967 110.023 108.800 0.426 0.000 2.219 58 G HA2 0.060 4.000 3.960 -0.033 0.000 0.304 58 G HA3 0.060 4.000 3.960 -0.033 0.000 0.304 58 G C 0.323 175.391 174.900 0.280 0.000 1.712 58 G CA -0.405 44.888 45.100 0.323 0.000 0.905 58 G HN 0.052 nan 8.290 nan 0.000 0.706 59 R N 0.795 121.396 120.500 0.169 0.000 2.170 59 R HA -0.137 4.184 4.340 -0.033 0.000 0.242 59 R C 1.269 177.616 176.300 0.079 0.000 1.145 59 R CA 2.003 58.221 56.100 0.197 0.000 0.984 59 R CB -0.058 30.398 30.300 0.261 0.000 0.869 59 R HN 0.444 nan 8.270 nan 0.000 0.455 60 E N 0.341 120.509 120.200 -0.054 0.000 2.338 60 E HA -0.110 4.220 4.350 -0.033 0.000 0.197 60 E C 1.132 177.665 176.600 -0.113 0.000 1.007 60 E CA 0.940 57.248 56.400 -0.154 0.000 0.849 60 E CB -0.226 29.247 29.700 -0.377 0.000 0.774 60 E HN 0.495 nan 8.360 nan 0.000 0.506 61 Y N -0.624 119.643 120.300 -0.054 0.000 2.373 61 Y HA -0.120 4.411 4.550 -0.032 0.000 0.293 61 Y C 2.064 177.994 175.900 0.050 0.000 1.129 61 Y CA 0.462 58.530 58.100 -0.053 0.000 1.226 61 Y CB -0.182 38.261 38.460 -0.029 0.000 1.000 61 Y HN -0.077 nan 8.280 nan 0.000 0.549 62 V N 0.752 120.739 119.914 0.123 0.000 2.261 62 V HA -0.224 3.876 4.120 -0.033 0.000 0.246 62 V C -0.371 175.738 176.094 0.025 0.000 1.047 62 V CA 2.004 64.293 62.300 -0.018 0.000 1.015 62 V CB -1.716 29.802 31.823 -0.507 0.000 0.642 62 V HN 0.256 nan 8.190 nan 0.000 0.446 63 P HA -0.157 nan 4.420 nan 0.000 0.215 63 P C 1.949 179.319 177.300 0.118 0.000 1.157 63 P CA 1.204 64.341 63.100 0.061 0.000 0.868 63 P CB -0.101 31.639 31.700 0.067 0.000 0.788 64 L N -0.350 120.976 121.223 0.171 0.000 2.042 64 L HA -0.181 4.139 4.340 -0.033 0.000 0.210 64 L C 2.230 179.281 176.870 0.301 0.000 1.076 64 L CA 2.212 57.189 54.840 0.228 0.000 0.749 64 L CB -1.558 40.601 42.059 0.167 0.000 0.893 64 L HN -0.111 nan 8.230 nan 0.000 0.432 65 A N -0.812 122.222 122.820 0.357 0.000 1.877 65 A HA -0.162 4.138 4.320 -0.033 0.000 0.216 65 A C 2.280 179.867 177.584 0.006 0.000 1.186 65 A CA 1.890 54.034 52.037 0.179 0.000 0.620 65 A CB -0.885 18.218 19.000 0.173 0.000 0.822 65 A HN 0.468 nan 8.150 nan 0.000 0.443 66 L N -1.081 120.098 121.223 -0.073 0.000 2.046 66 L HA -0.201 4.119 4.340 -0.033 0.000 0.208 66 L C 2.814 179.633 176.870 -0.085 0.000 1.077 66 L CA 1.818 56.537 54.840 -0.202 0.000 0.747 66 L CB -0.415 41.556 42.059 -0.146 0.000 0.896 66 L HN 0.418 nan 8.230 nan 0.000 0.432 67 R N 0.050 120.547 120.500 -0.005 0.000 2.092 67 R HA -0.086 4.234 4.340 -0.033 0.000 0.231 67 R C 2.278 178.544 176.300 -0.056 0.000 1.119 67 R CA 1.836 57.946 56.100 0.015 0.000 0.970 67 R CB -0.636 29.738 30.300 0.125 0.000 0.864 67 R HN 0.120 nan 8.270 nan 0.000 0.440 68 S N 0.438 116.092 115.700 -0.078 0.000 2.382 68 S HA -0.175 4.275 4.470 -0.033 0.000 0.228 68 S C 1.680 176.098 174.600 -0.304 0.000 1.027 68 S CA 1.362 59.404 58.200 -0.263 0.000 0.991 68 S CB -0.329 62.781 63.200 -0.149 0.000 0.823 68 S HN 0.417 nan 8.310 nan 0.000 0.469 69 Q N 1.651 121.406 119.800 -0.076 0.000 2.061 69 Q HA -0.163 4.157 4.340 -0.033 0.000 0.204 69 Q C 1.934 177.891 176.000 -0.070 0.000 0.984 69 Q CA 1.898 57.680 55.803 -0.035 0.000 0.846 69 Q CB -0.419 28.306 28.738 -0.021 0.000 0.902 69 Q HN 0.413 nan 8.270 nan 0.000 0.421 70 E N -0.199 120.005 120.200 0.007 0.000 2.077 70 E HA -0.134 4.196 4.350 -0.033 0.000 0.193 70 E C 1.812 178.445 176.600 0.055 0.000 0.989 70 E CA 1.331 57.797 56.400 0.110 0.000 0.800 70 E CB -0.399 29.339 29.700 0.063 0.000 0.746 70 E HN 0.519 nan 8.360 nan 0.000 0.452 71 L N -1.005 120.162 121.223 -0.092 0.000 2.131 71 L HA -0.127 4.193 4.340 -0.033 0.000 0.210 71 L C 2.207 179.002 176.870 -0.126 0.000 1.092 71 L CA 1.235 55.987 54.840 -0.146 0.000 0.759 71 L CB -0.440 41.436 42.059 -0.305 0.000 0.903 71 L HN 0.293 nan 8.230 nan 0.000 0.435 72 W N -1.697 119.537 121.300 -0.110 0.000 2.388 72 W HA -0.181 4.461 4.660 -0.030 0.000 0.294 72 W C 2.388 178.818 176.519 -0.148 0.000 1.212 72 W CA -0.049 57.179 57.345 -0.196 0.000 1.271 72 W CB -0.290 28.958 29.460 -0.352 0.000 1.126 72 W HN 0.035 nan 8.180 nan 0.000 0.535 73 Y N 0.889 121.256 120.300 0.112 0.000 2.242 73 Y HA -0.197 4.333 4.550 -0.035 0.000 0.291 73 Y C 2.225 178.175 175.900 0.084 0.000 1.137 73 Y CA 1.358 59.502 58.100 0.073 0.000 1.181 73 Y CB -0.946 37.532 38.460 0.030 0.000 0.989 73 Y HN 0.073 nan 8.280 nan 0.000 0.527 74 E N -0.499 119.839 120.200 0.230 0.000 2.051 74 E HA -0.215 4.115 4.350 -0.033 0.000 0.192 74 E C 2.107 178.793 176.600 0.144 0.000 0.991 74 E CA 1.208 57.706 56.400 0.163 0.000 0.799 74 E CB -0.456 29.325 29.700 0.136 0.000 0.748 74 E HN 0.271 nan 8.360 nan 0.000 0.449 75 L N 1.832 123.125 121.223 0.116 0.000 2.012 75 L HA -0.234 4.086 4.340 -0.033 0.000 0.210 75 L C 2.294 179.210 176.870 0.078 0.000 1.073 75 L CA 2.037 56.903 54.840 0.043 0.000 0.748 75 L CB -0.454 41.576 42.059 -0.049 0.000 0.891 75 L HN 0.010 nan 8.230 nan 0.000 0.431 76 E N -0.029 120.254 120.200 0.139 0.000 2.097 76 E HA -0.276 4.054 4.350 -0.033 0.000 0.196 76 E C 2.067 178.745 176.600 0.130 0.000 1.000 76 E CA 1.878 58.368 56.400 0.151 0.000 0.804 76 E CB -0.139 29.705 29.700 0.239 0.000 0.740 76 E HN 0.534 nan 8.360 nan 0.000 0.454 77 K N -0.351 120.132 120.400 0.138 0.000 2.366 77 K HA -0.024 4.276 4.320 -0.033 0.000 0.198 77 K C 1.711 178.372 176.600 0.101 0.000 1.044 77 K CA 1.016 57.372 56.287 0.114 0.000 0.973 77 K CB 0.133 32.699 32.500 0.111 0.000 0.767 77 K HN 0.228 nan 8.250 nan 0.000 0.475 78 E N -0.146 120.117 120.200 0.105 0.000 2.340 78 E HA -0.010 4.320 4.350 -0.033 0.000 0.194 78 E C 0.587 177.254 176.600 0.110 0.000 0.996 78 E CA 0.363 56.831 56.400 0.113 0.000 0.869 78 E CB 0.691 30.477 29.700 0.143 0.000 0.835 78 E HN 0.008 nan 8.360 nan 0.000 0.493 79 T N -0.870 113.738 114.554 0.090 0.000 2.940 79 T HA 0.114 4.444 4.350 -0.033 0.000 0.288 79 T C 0.568 175.300 174.700 0.053 0.000 1.045 79 T CA -0.777 61.377 62.100 0.090 0.000 1.018 79 T CB 1.124 70.028 68.868 0.060 0.000 1.151 79 T HN 0.187 nan 8.240 nan 0.000 0.529 80 H N 0.344 119.350 119.070 -0.106 0.000 2.575 80 H HA 0.229 4.765 4.556 -0.033 0.000 0.267 80 H C 0.145 175.346 175.328 -0.211 0.000 0.966 80 H CA -0.149 55.801 56.048 -0.163 0.000 1.165 80 H CB -0.350 29.285 29.762 -0.212 0.000 1.433 80 H HN 0.466 nan 8.280 nan 0.000 0.544 81 H N 1.706 120.456 119.070 -0.533 0.000 2.629 81 H HA 0.190 4.726 4.556 -0.034 0.000 0.357 81 H C -0.008 175.197 175.328 -0.206 0.000 1.121 81 H CA -0.332 55.478 56.048 -0.396 0.000 1.406 81 H CB 1.834 31.374 29.762 -0.371 0.000 1.456 81 H HN 0.079 nan 8.280 nan 0.000 0.579 82 K N 2.334 122.678 120.400 -0.094 0.000 2.322 82 K HA 0.059 4.359 4.320 -0.033 0.000 0.283 82 K C 0.513 177.116 176.600 0.005 0.000 1.042 82 K CA -0.107 56.108 56.287 -0.120 0.000 0.958 82 K CB 0.211 32.485 32.500 -0.377 0.000 0.984 82 K HN 0.395 nan 8.250 nan 0.000 0.473 83 I N 3.503 124.149 120.570 0.126 0.000 3.194 83 I HA 0.209 4.360 4.170 -0.033 0.000 0.271 83 I C 0.228 176.506 176.117 0.268 0.000 1.150 83 I CA 0.433 61.827 61.300 0.157 0.000 1.440 83 I CB -0.579 37.482 38.000 0.102 0.000 1.276 83 I HN 0.566 nan 8.210 nan 0.000 0.457 84 F N 0.589 120.604 119.950 0.109 0.000 2.591 84 F HA 0.556 5.066 4.527 -0.028 0.000 0.309 84 F C -0.939 174.949 175.800 0.147 0.000 1.098 84 F CA -0.330 57.675 58.000 0.007 0.000 0.937 84 F CB 1.944 40.855 39.000 -0.149 0.000 1.250 84 F HN -0.308 nan 8.300 nan 0.000 0.447 85 T N 4.783 118.874 114.554 -0.770 0.000 2.812 85 T HA 0.247 4.577 4.350 -0.033 0.000 0.282 85 T C -0.676 173.433 174.700 -0.985 0.000 0.990 85 T CA -0.777 61.027 62.100 -0.492 0.000 0.960 85 T CB 1.454 70.328 68.868 0.009 0.000 0.948 85 T HN 0.591 nan 8.240 nan 0.000 0.438 86 K N 2.900 123.002 120.400 -0.496 0.000 2.307 86 K HA 0.103 4.403 4.320 -0.033 0.000 0.240 86 K C 1.575 178.176 176.600 0.001 0.000 1.214 86 K CA -0.146 56.027 56.287 -0.190 0.000 1.149 86 K CB -0.338 32.306 32.500 0.239 0.000 1.668 86 K HN 0.764 nan 8.250 nan 0.000 0.314 87 T N -0.965 113.570 114.554 -0.031 0.000 2.951 87 T HA 0.104 4.434 4.350 -0.033 0.000 0.268 87 T C 0.976 175.764 174.700 0.147 0.000 1.073 87 T CA 0.339 62.495 62.100 0.094 0.000 1.134 87 T CB -0.278 68.649 68.868 0.097 0.000 0.884 87 T HN 0.562 nan 8.240 nan 0.000 0.479 88 G N -0.130 108.707 108.800 0.062 0.000 2.730 88 G HA2 0.095 4.036 3.960 -0.033 0.000 0.686 88 G HA3 0.095 4.036 3.960 -0.033 0.000 0.686 88 G C -0.998 173.859 174.900 -0.072 0.000 1.343 88 G CA -0.608 44.462 45.100 -0.049 0.000 0.826 88 G HN 0.891 nan 8.290 nan 0.000 0.582 89 V N 1.108 120.860 119.914 -0.270 0.000 2.577 89 V HA 0.676 4.777 4.120 -0.033 0.000 0.303 89 V C -0.085 175.967 176.094 -0.071 0.000 1.042 89 V CA -0.687 61.525 62.300 -0.147 0.000 0.872 89 V CB 1.568 33.283 31.823 -0.180 0.000 0.998 89 V HN 1.182 nan 8.190 nan 0.000 0.423 90 L N 6.227 127.470 121.223 0.034 0.000 2.317 90 L HA 0.820 5.140 4.340 -0.033 0.000 0.281 90 L C -0.694 176.170 176.870 -0.011 0.000 1.024 90 L CA 0.008 54.886 54.840 0.062 0.000 0.810 90 L CB 1.823 43.741 42.059 -0.235 0.000 1.240 90 L HN 0.447 nan 8.230 nan 0.000 0.427 91 V N 6.234 126.162 119.914 0.023 0.000 2.531 91 V HA 0.609 4.709 4.120 -0.033 0.000 0.301 91 V C -0.619 175.531 176.094 0.095 0.000 1.034 91 V CA -0.404 61.886 62.300 -0.017 0.000 0.865 91 V CB 1.192 32.946 31.823 -0.115 0.000 0.995 91 V HN 0.705 nan 8.190 nan 0.000 0.424 92 F N 2.102 122.120 119.950 0.114 0.000 2.664 92 F HA 1.070 5.574 4.527 -0.039 0.000 0.317 92 F C 0.005 175.883 175.800 0.129 0.000 1.108 92 F CA -1.175 56.897 58.000 0.120 0.000 0.957 92 F CB 1.736 40.834 39.000 0.164 0.000 1.365 92 F HN 0.801 nan 8.300 nan 0.000 0.475 93 G N -0.268 108.798 108.800 0.443 0.000 2.356 93 G HA2 0.513 4.454 3.960 -0.033 0.000 0.294 93 G HA3 0.513 4.454 3.960 -0.033 0.000 0.294 93 G C -3.651 170.895 174.900 -0.590 0.000 1.423 93 G CA -1.359 43.751 45.100 0.017 0.000 0.806 93 G HN 0.480 nan 8.290 nan 0.000 0.527 94 P HA 0.166 nan 4.420 nan 0.000 0.263 94 P C -0.200 176.931 177.300 -0.282 0.000 1.195 94 P CA 0.176 62.833 63.100 -0.740 0.000 0.762 94 P CB 0.361 31.830 31.700 -0.384 0.000 0.799 95 K N 2.948 123.251 120.400 -0.163 0.000 2.466 95 K HA 0.139 4.439 4.320 -0.033 0.000 0.278 95 K C 1.422 177.998 176.600 -0.040 0.000 1.048 95 K CA 1.119 57.373 56.287 -0.055 0.000 1.088 95 K CB -0.592 31.905 32.500 -0.005 0.000 0.884 95 K HN 0.826 nan 8.250 nan 0.000 0.478 96 G N 3.077 111.860 108.800 -0.028 0.000 2.155 96 G HA2 -0.307 3.633 3.960 -0.033 0.000 0.257 96 G HA3 -0.307 3.633 3.960 -0.033 0.000 0.257 96 G C 0.150 175.041 174.900 -0.015 0.000 0.983 96 G CA 0.437 45.528 45.100 -0.015 0.000 0.676 96 G HN 0.766 nan 8.290 nan 0.000 0.528 97 E N -0.454 119.728 120.200 -0.031 0.000 2.887 97 E HA 0.370 4.700 4.350 -0.033 0.000 0.206 97 E C -0.089 176.507 176.600 -0.006 0.000 0.983 97 E CA 0.370 56.759 56.400 -0.018 0.000 1.141 97 E CB 1.051 30.735 29.700 -0.027 0.000 1.061 97 E HN 0.259 nan 8.360 nan 0.000 0.468 98 S N 0.136 115.837 115.700 0.002 0.000 2.673 98 S HA 0.436 4.886 4.470 -0.033 0.000 0.256 98 S C 0.535 175.162 174.600 0.044 0.000 1.141 98 S CA -0.162 58.062 58.200 0.039 0.000 1.109 98 S CB 0.927 64.157 63.200 0.050 0.000 1.101 98 S HN 0.247 nan 8.310 nan 0.000 0.471 99 A N 4.303 127.157 122.820 0.058 0.000 1.940 99 A HA 0.019 4.319 4.320 -0.033 0.000 0.219 99 A C 1.648 179.270 177.584 0.063 0.000 1.176 99 A CA 1.639 53.704 52.037 0.047 0.000 0.631 99 A CB -0.813 18.216 19.000 0.048 0.000 0.814 99 A HN 0.968 nan 8.150 nan 0.000 0.446 100 F N 0.976 120.896 119.950 -0.051 0.000 2.069 100 F HA -0.188 4.318 4.527 -0.035 0.000 0.298 100 F C 2.248 178.006 175.800 -0.069 0.000 1.113 100 F CA 2.111 60.064 58.000 -0.079 0.000 1.214 100 F CB -0.696 38.251 39.000 -0.089 0.000 0.978 100 F HN 0.030 nan 8.300 nan 0.000 0.474 101 V N 0.724 120.487 119.914 -0.251 0.000 2.295 101 V HA -0.287 3.813 4.120 -0.033 0.000 0.246 101 V C 2.798 178.761 176.094 -0.217 0.000 1.049 101 V CA 1.898 64.007 62.300 -0.318 0.000 1.024 101 V CB -1.719 30.050 31.823 -0.090 0.000 0.648 101 V HN 0.515 nan 8.190 nan 0.000 0.447 102 A N -0.295 122.458 122.820 -0.112 0.000 1.902 102 A HA -0.253 4.048 4.320 -0.033 0.000 0.217 102 A C 2.158 179.694 177.584 -0.079 0.000 1.181 102 A CA 1.950 53.946 52.037 -0.069 0.000 0.623 102 A CB -0.508 18.474 19.000 -0.030 0.000 0.818 102 A HN 0.625 nan 8.150 nan 0.000 0.443 103 E N -0.877 119.268 120.200 -0.093 0.000 2.150 103 E HA -0.105 4.225 4.350 -0.033 0.000 0.193 103 E C 1.984 178.516 176.600 -0.112 0.000 0.985 103 E CA 1.444 57.801 56.400 -0.070 0.000 0.814 103 E CB -0.226 29.448 29.700 -0.042 0.000 0.752 103 E HN 0.613 nan 8.360 nan 0.000 0.466 104 T N 0.888 115.295 114.554 -0.245 0.000 2.777 104 T HA -0.118 4.212 4.350 -0.033 0.000 0.266 104 T C 1.857 176.486 174.700 -0.117 0.000 1.040 104 T CA 1.039 62.985 62.100 -0.257 0.000 1.141 104 T CB -0.085 68.495 68.868 -0.480 0.000 0.868 104 T HN 0.139 nan 8.240 nan 0.000 0.444 105 M N 0.592 120.132 119.600 -0.100 0.000 2.229 105 M HA -0.041 4.419 4.480 -0.033 0.000 0.264 105 M C 2.413 178.711 176.300 -0.003 0.000 1.063 105 M CA 1.149 56.427 55.300 -0.036 0.000 1.114 105 M CB -0.219 32.363 32.600 -0.029 0.000 1.387 105 M HN 0.030 nan 8.290 nan 0.000 0.420 106 E N 0.593 120.790 120.200 -0.004 0.000 2.072 106 E HA -0.057 4.274 4.350 -0.033 0.000 0.190 106 E C 2.134 178.773 176.600 0.064 0.000 0.982 106 E CA 1.393 57.806 56.400 0.022 0.000 0.803 106 E CB -0.264 29.446 29.700 0.017 0.000 0.755 106 E HN 0.440 nan 8.360 nan 0.000 0.453 107 A N 1.234 124.108 122.820 0.090 0.000 1.908 107 A HA -0.145 4.156 4.320 -0.033 0.000 0.218 107 A C 2.391 180.120 177.584 0.241 0.000 1.181 107 A CA 2.290 54.454 52.037 0.212 0.000 0.627 107 A CB -0.630 18.465 19.000 0.158 0.000 0.818 107 A HN 0.271 nan 8.150 nan 0.000 0.445 108 A N -0.651 122.245 122.820 0.126 0.000 1.930 108 A HA -0.123 4.177 4.320 -0.033 0.000 0.217 108 A C 2.135 179.779 177.584 0.100 0.000 1.175 108 A CA 1.802 53.909 52.037 0.116 0.000 0.627 108 A CB -0.373 18.666 19.000 0.066 0.000 0.815 108 A HN 0.531 nan 8.150 nan 0.000 0.443 109 K N -0.771 119.670 120.400 0.067 0.000 2.001 109 K HA -0.179 4.121 4.320 -0.033 0.000 0.208 109 K C 2.174 178.785 176.600 0.019 0.000 1.048 109 K CA 1.574 57.885 56.287 0.039 0.000 0.932 109 K CB -0.141 32.373 32.500 0.022 0.000 0.715 109 K HN 0.442 nan 8.250 nan 0.000 0.437 110 E N 0.445 120.646 120.200 0.003 0.000 2.118 110 E HA -0.195 4.135 4.350 -0.033 0.000 0.195 110 E C 0.928 177.378 176.600 -0.250 0.000 0.992 110 E CA 1.716 58.044 56.400 -0.120 0.000 0.804 110 E CB -0.024 29.586 29.700 -0.149 0.000 0.741 110 E HN 0.406 nan 8.360 nan 0.000 0.458 111 H N -1.100 117.996 119.070 0.044 0.000 2.549 111 H HA 0.394 4.930 4.556 -0.033 0.000 0.279 111 H C -0.144 175.211 175.328 0.045 0.000 1.018 111 H CA 0.590 56.667 56.048 0.048 0.000 1.175 111 H CB 0.495 30.297 29.762 0.067 0.000 1.485 111 H HN -0.036 nan 8.280 nan 0.000 0.543 112 S N 0.583 116.343 115.700 0.100 0.000 3.641 112 S HA -0.170 4.281 4.470 -0.033 0.000 0.346 112 S C 0.145 174.803 174.600 0.097 0.000 1.074 112 S CA 0.086 58.333 58.200 0.079 0.000 1.026 112 S CB -1.836 61.397 63.200 0.055 0.000 0.908 112 S HN 0.350 nan 8.310 nan 0.000 0.479 113 L N 0.798 122.093 121.223 0.119 0.000 2.439 113 L HA 0.338 4.658 4.340 -0.033 0.000 0.261 113 L C 0.992 177.918 176.870 0.092 0.000 1.153 113 L CA -0.353 54.557 54.840 0.117 0.000 0.808 113 L CB 0.471 42.614 42.059 0.139 0.000 1.126 113 L HN 0.078 nan 8.230 nan 0.000 0.460 114 T N 2.491 117.100 114.554 0.091 0.000 2.729 114 T HA 0.446 4.776 4.350 -0.033 0.000 0.296 114 T C -0.157 174.580 174.700 0.062 0.000 0.928 114 T CA -0.385 61.761 62.100 0.077 0.000 1.045 114 T CB 0.560 69.477 68.868 0.082 0.000 0.902 114 T HN 0.453 nan 8.240 nan 0.000 0.500 115 V N 0.423 120.379 119.914 0.069 0.000 3.188 115 V HA 0.734 4.834 4.120 -0.033 0.000 0.305 115 V C -1.615 174.553 176.094 0.124 0.000 1.232 115 V CA -1.238 61.106 62.300 0.072 0.000 1.043 115 V CB 2.707 34.563 31.823 0.055 0.000 1.068 115 V HN 0.521 nan 8.190 nan 0.000 0.439 116 D N 2.154 122.676 120.400 0.202 0.000 2.256 116 D HA 0.717 5.337 4.640 -0.033 0.000 0.246 116 D C -0.724 175.699 176.300 0.205 0.000 1.042 116 D CA 0.012 54.144 54.000 0.219 0.000 0.841 116 D CB 2.287 43.279 40.800 0.319 0.000 1.223 116 D HN 0.640 nan 8.370 nan 0.000 0.470 117 L N 2.538 123.845 121.223 0.140 0.000 2.329 117 L HA 0.638 4.958 4.340 -0.033 0.000 0.279 117 L C -0.170 176.765 176.870 0.108 0.000 1.014 117 L CA -0.730 54.184 54.840 0.123 0.000 0.814 117 L CB 1.141 43.250 42.059 0.083 0.000 1.257 117 L HN 0.242 nan 8.230 nan 0.000 0.424 118 L N 0.985 122.281 121.223 0.122 0.000 2.600 118 L HA 0.841 5.161 4.340 -0.033 0.000 0.257 118 L C -1.458 175.470 176.870 0.097 0.000 1.048 118 L CA -0.857 54.038 54.840 0.091 0.000 0.869 118 L CB 2.358 44.464 42.059 0.078 0.000 1.482 118 L HN 0.693 nan 8.230 nan 0.000 0.408 119 E N -0.675 119.565 120.200 0.066 0.000 2.423 119 E HA 0.639 4.970 4.350 -0.033 0.000 0.280 119 E C 0.037 176.659 176.600 0.038 0.000 1.030 119 E CA -0.645 55.795 56.400 0.067 0.000 0.812 119 E CB 1.512 31.250 29.700 0.063 0.000 1.313 119 E HN 1.262 nan 8.360 nan 0.000 0.456 120 G N 1.842 110.666 108.800 0.041 0.000 2.582 120 G HA2 -0.433 3.507 3.960 -0.033 0.000 0.288 120 G HA3 -0.433 3.507 3.960 -0.033 0.000 0.288 120 G C 0.516 175.399 174.900 -0.028 0.000 1.247 120 G CA 0.822 45.926 45.100 0.007 0.000 0.972 120 G HN 0.787 nan 8.290 nan 0.000 0.557 121 D N 0.744 121.122 120.400 -0.037 0.000 2.311 121 D HA -0.012 4.608 4.640 -0.033 0.000 0.212 121 D C 2.379 178.647 176.300 -0.055 0.000 0.972 121 D CA 1.738 55.707 54.000 -0.052 0.000 0.887 121 D CB -0.191 40.580 40.800 -0.049 0.000 0.915 121 D HN 0.640 nan 8.370 nan 0.000 0.497 122 E N -0.407 119.767 120.200 -0.045 0.000 2.110 122 E HA -0.141 4.189 4.350 -0.033 0.000 0.193 122 E C 2.243 178.796 176.600 -0.079 0.000 0.988 122 E CA 0.608 56.968 56.400 -0.067 0.000 0.804 122 E CB 0.056 29.729 29.700 -0.046 0.000 0.745 122 E HN 0.449 nan 8.360 nan 0.000 0.458 123 I N 1.516 122.083 120.570 -0.005 0.000 2.142 123 I HA -0.300 3.850 4.170 -0.033 0.000 0.240 123 I C 1.881 178.043 176.117 0.075 0.000 1.078 123 I CA 1.386 62.749 61.300 0.105 0.000 1.343 123 I CB -0.484 37.556 38.000 0.066 0.000 1.046 123 I HN 0.106 nan 8.210 nan 0.000 0.405 124 N N 0.538 119.231 118.700 -0.012 0.000 2.289 124 N HA -0.172 4.549 4.740 -0.033 0.000 0.184 124 N C 1.755 177.237 175.510 -0.046 0.000 1.016 124 N CA 0.883 53.918 53.050 -0.024 0.000 0.872 124 N CB 0.017 38.466 38.487 -0.064 0.000 0.973 124 N HN 0.377 nan 8.380 nan 0.000 0.433 125 K N 0.774 121.120 120.400 -0.089 0.000 2.067 125 K HA -0.014 4.287 4.320 -0.033 0.000 0.203 125 K C 2.137 178.610 176.600 -0.212 0.000 1.048 125 K CA 0.431 56.643 56.287 -0.126 0.000 0.954 125 K CB -0.008 32.419 32.500 -0.123 0.000 0.737 125 K HN 0.063 nan 8.250 nan 0.000 0.444 126 R N 0.121 120.413 120.500 -0.347 0.000 2.083 126 R HA -0.117 4.204 4.340 -0.033 0.000 0.237 126 R C 0.091 175.950 176.300 -0.736 0.000 1.137 126 R CA 1.188 56.875 56.100 -0.687 0.000 0.951 126 R CB 0.158 29.748 30.300 -1.182 0.000 0.851 126 R HN 0.154 nan 8.270 nan 0.000 0.434 127 W N 1.954 123.167 121.300 -0.145 0.000 2.351 127 W HA 0.354 4.978 4.660 -0.060 0.000 0.320 127 W C -2.435 174.049 176.519 -0.059 0.000 0.947 127 W CA -2.829 54.441 57.345 -0.125 0.000 1.565 127 W CB 0.627 29.952 29.460 -0.226 0.000 1.409 127 W HN 0.023 nan 8.180 nan 0.000 0.399 128 P HA 0.059 nan 4.420 nan 0.000 0.265 128 P C 1.015 178.305 177.300 -0.018 0.000 1.187 128 P CA 1.923 65.026 63.100 0.004 0.000 0.766 128 P CB 0.834 32.507 31.700 -0.045 0.000 0.820 129 G N 2.165 110.933 108.800 -0.052 0.000 2.339 129 G HA2 -0.175 3.765 3.960 -0.033 0.000 0.209 129 G HA3 -0.175 3.765 3.960 -0.033 0.000 0.209 129 G C 0.076 175.090 174.900 0.190 0.000 1.015 129 G CA -0.450 44.563 45.100 -0.144 0.000 0.635 129 G HN 0.471 nan 8.290 nan 0.000 0.499 130 I N 2.738 123.437 120.570 0.215 0.000 2.365 130 I HA 0.496 4.646 4.170 -0.033 0.000 0.291 130 I C 0.353 176.481 176.117 0.018 0.000 1.004 130 I CA 0.271 61.672 61.300 0.168 0.000 1.311 130 I CB 1.664 39.764 38.000 0.167 0.000 1.401 130 I HN 0.282 nan 8.210 nan 0.000 0.491 131 T N 3.802 118.320 114.554 -0.059 0.000 3.009 131 T HA 0.574 4.905 4.350 -0.033 0.000 0.346 131 T C -0.513 174.045 174.700 -0.237 0.000 1.092 131 T CA -0.691 61.321 62.100 -0.147 0.000 1.080 131 T CB 0.619 69.389 68.868 -0.163 0.000 1.037 131 T HN 0.381 nan 8.240 nan 0.000 0.487 132 V N 0.384 120.113 119.914 -0.308 0.000 2.919 132 V HA 0.884 4.984 4.120 -0.033 0.000 0.316 132 V C -2.915 172.938 176.094 -0.402 0.000 1.077 132 V CA -3.147 58.863 62.300 -0.484 0.000 0.977 132 V CB 1.198 32.540 31.823 -0.801 0.000 1.039 132 V HN 0.498 nan 8.190 nan 0.000 0.441 133 P HA 0.238 nan 4.420 nan 0.000 0.269 133 P C 0.438 177.695 177.300 -0.071 0.000 1.215 133 P CA -0.061 62.917 63.100 -0.204 0.000 0.780 133 P CB 0.425 32.067 31.700 -0.095 0.000 0.898 134 E N 1.071 121.259 120.200 -0.020 0.000 2.401 134 E HA -0.194 4.136 4.350 -0.033 0.000 0.199 134 E C 0.874 177.518 176.600 0.072 0.000 1.023 134 E CA 0.974 57.380 56.400 0.011 0.000 0.859 134 E CB -0.466 29.233 29.700 -0.002 0.000 0.780 134 E HN 0.564 nan 8.360 nan 0.000 0.523 135 N N -0.611 118.173 118.700 0.139 0.000 2.314 135 N HA -0.076 4.644 4.740 -0.033 0.000 0.200 135 N C -0.523 175.126 175.510 0.231 0.000 1.135 135 N CA -0.019 53.126 53.050 0.158 0.000 0.835 135 N CB 0.139 38.709 38.487 0.139 0.000 0.989 135 N HN -0.070 nan 8.380 nan 0.000 0.478 136 Y N 1.154 121.451 120.300 -0.005 0.000 2.361 136 Y HA 0.374 4.906 4.550 -0.030 0.000 0.332 136 Y C 0.039 175.944 175.900 0.008 0.000 1.101 136 Y CA -1.468 56.632 58.100 -0.000 0.000 1.137 136 Y CB 0.930 39.341 38.460 -0.081 0.000 1.207 136 Y HN 0.206 nan 8.280 nan 0.000 0.463 137 N N 1.435 120.221 118.700 0.144 0.000 2.328 137 N HA 0.837 5.558 4.740 -0.033 0.000 0.299 137 N C -1.705 173.915 175.510 0.182 0.000 1.179 137 N CA -0.798 52.327 53.050 0.124 0.000 0.793 137 N CB 2.185 40.714 38.487 0.070 0.000 1.366 137 N HN 0.625 nan 8.380 nan 0.000 0.493 138 A N 0.339 123.268 122.820 0.183 0.000 2.572 138 A HA 0.714 5.014 4.320 -0.033 0.000 0.295 138 A C -1.446 176.250 177.584 0.186 0.000 1.072 138 A CA -0.844 51.333 52.037 0.233 0.000 0.691 138 A CB 1.219 20.420 19.000 0.336 0.000 1.291 138 A HN 0.802 nan 8.150 nan 0.000 0.404 139 I N 0.910 121.577 120.570 0.162 0.000 2.466 139 I HA 0.711 4.861 4.170 -0.033 0.000 0.289 139 I C -1.897 174.345 176.117 0.208 0.000 1.026 139 I CA -0.858 60.528 61.300 0.143 0.000 1.078 139 I CB 1.148 39.171 38.000 0.039 0.000 1.249 139 I HN 0.631 nan 8.210 nan 0.000 0.429 140 F N 7.545 127.555 119.950 0.101 0.000 2.467 140 F HA 0.463 4.977 4.527 -0.023 0.000 0.336 140 F C -0.409 175.442 175.800 0.086 0.000 1.123 140 F CA -0.494 57.567 58.000 0.101 0.000 0.964 140 F CB 1.358 40.522 39.000 0.273 0.000 1.136 140 F HN 0.518 nan 8.300 nan 0.000 0.447 141 E N 8.668 128.470 120.200 -0.663 0.000 2.035 141 E HA 0.315 4.645 4.350 -0.033 0.000 0.271 141 E C -2.030 174.013 176.600 -0.929 0.000 0.953 141 E CA -2.289 53.779 56.400 -0.555 0.000 0.777 141 E CB 1.185 30.697 29.700 -0.313 0.000 1.104 141 E HN 0.394 nan 8.360 nan 0.000 0.408 142 P HA -0.073 nan 4.420 nan 0.000 0.225 142 P C -0.054 177.196 177.300 -0.082 0.000 1.156 142 P CA 0.927 63.803 63.100 -0.373 0.000 0.787 142 P CB 0.245 31.982 31.700 0.061 0.000 0.802 143 N N -0.436 118.243 118.700 -0.036 0.000 2.270 143 N HA 0.022 4.742 4.740 -0.033 0.000 0.198 143 N C 0.598 176.190 175.510 0.137 0.000 1.117 143 N CA -0.170 52.952 53.050 0.120 0.000 0.845 143 N CB 0.138 38.734 38.487 0.181 0.000 0.980 143 N HN 0.219 nan 8.380 nan 0.000 0.486 144 S N -1.383 114.275 115.700 -0.069 0.000 2.745 144 S HA 0.922 5.372 4.470 -0.033 0.000 0.292 144 S C 0.561 175.224 174.600 0.105 0.000 1.127 144 S CA -0.321 57.801 58.200 -0.130 0.000 1.007 144 S CB 2.043 64.926 63.200 -0.528 0.000 1.165 144 S HN 0.168 nan 8.310 nan 0.000 0.544 145 G N -0.913 107.984 108.800 0.161 0.000 2.637 145 G HA2 0.446 4.386 3.960 -0.033 0.000 0.112 145 G HA3 0.446 4.386 3.960 -0.033 0.000 0.112 145 G C -1.781 173.103 174.900 -0.027 0.000 1.181 145 G CA -0.040 45.066 45.100 0.010 0.000 1.150 145 G HN 1.047 nan 8.290 nan 0.000 0.561 146 V N 1.120 120.887 119.914 -0.244 0.000 2.540 146 V HA 0.649 4.749 4.120 -0.033 0.000 0.302 146 V C -0.436 175.387 176.094 -0.453 0.000 1.035 146 V CA -0.458 61.710 62.300 -0.221 0.000 0.873 146 V CB 1.398 33.171 31.823 -0.084 0.000 0.992 146 V HN 0.561 nan 8.190 nan 0.000 0.428 147 L N 4.144 125.121 121.223 -0.410 0.000 2.322 147 L HA 0.573 4.894 4.340 -0.033 0.000 0.279 147 L C -0.902 175.487 176.870 -0.803 0.000 1.036 147 L CA -0.373 54.148 54.840 -0.531 0.000 0.807 147 L CB 1.511 43.266 42.059 -0.507 0.000 1.226 147 L HN 0.481 nan 8.230 nan 0.000 0.433 148 F N 0.981 120.729 119.950 -0.337 0.000 2.406 148 F HA 0.120 4.625 4.527 -0.037 0.000 0.358 148 F C 1.617 177.184 175.800 -0.388 0.000 1.161 148 F CA -0.403 57.386 58.000 -0.351 0.000 1.185 148 F CB 0.566 39.386 39.000 -0.300 0.000 1.421 148 F HN 0.596 nan 8.300 nan 0.000 0.576 149 S N 0.501 115.903 115.700 -0.497 0.000 2.374 149 S HA -0.260 4.190 4.470 -0.033 0.000 0.227 149 S C 1.663 176.062 174.600 -0.335 0.000 1.037 149 S CA 1.603 59.361 58.200 -0.736 0.000 1.024 149 S CB -0.333 62.017 63.200 -1.416 0.000 0.861 149 S HN 0.671 nan 8.310 nan 0.000 0.456 150 E N 1.583 121.656 120.200 -0.212 0.000 2.106 150 E HA -0.069 4.261 4.350 -0.033 0.000 0.192 150 E C 1.964 178.464 176.600 -0.167 0.000 0.984 150 E CA 0.997 57.320 56.400 -0.129 0.000 0.806 150 E CB -0.230 29.431 29.700 -0.064 0.000 0.750 150 E HN 0.469 nan 8.360 nan 0.000 0.458 151 N N 0.513 119.116 118.700 -0.162 0.000 2.120 151 N HA -0.133 4.587 4.740 -0.033 0.000 0.188 151 N C 1.772 177.146 175.510 -0.227 0.000 1.024 151 N CA 0.917 53.833 53.050 -0.223 0.000 0.852 151 N CB -0.616 37.804 38.487 -0.112 0.000 1.003 151 N HN 0.196 nan 8.380 nan 0.000 0.424 152 C N 0.859 120.065 119.300 -0.157 0.000 2.413 152 C HA -0.017 4.423 4.460 -0.033 0.000 0.277 152 C C 2.731 177.632 174.990 -0.147 0.000 1.228 152 C CA 0.201 59.124 59.018 -0.158 0.000 1.731 152 C CB -1.070 26.667 27.740 -0.004 0.000 2.042 152 C HN 0.414 nan 8.230 nan 0.000 0.468 153 I N 0.220 120.777 120.570 -0.023 0.000 2.226 153 I HA -0.212 3.939 4.170 -0.033 0.000 0.245 153 I C 2.866 178.950 176.117 -0.056 0.000 1.100 153 I CA 1.481 62.783 61.300 0.003 0.000 1.374 153 I CB -0.608 37.310 38.000 -0.137 0.000 1.057 153 I HN 0.354 nan 8.210 nan 0.000 0.413 154 R N 1.038 121.437 120.500 -0.168 0.000 2.081 154 R HA -0.164 4.156 4.340 -0.033 0.000 0.235 154 R C 2.377 178.567 176.300 -0.183 0.000 1.131 154 R CA 1.544 57.513 56.100 -0.218 0.000 0.960 154 R CB -0.184 29.866 30.300 -0.417 0.000 0.856 154 R HN 0.356 nan 8.270 nan 0.000 0.436 155 A N -0.056 122.630 122.820 -0.223 0.000 1.873 155 A HA -0.166 4.134 4.320 -0.033 0.000 0.215 155 A C 1.858 179.460 177.584 0.031 0.000 1.186 155 A CA 1.084 53.085 52.037 -0.060 0.000 0.616 155 A CB -0.753 18.174 19.000 -0.120 0.000 0.823 155 A HN 0.397 nan 8.150 nan 0.000 0.442 156 Y N -0.176 120.084 120.300 -0.068 0.000 2.181 156 Y HA -0.158 4.373 4.550 -0.032 0.000 0.288 156 Y C 2.559 178.485 175.900 0.043 0.000 1.146 156 Y CA 1.339 59.392 58.100 -0.078 0.000 1.164 156 Y CB -0.660 37.747 38.460 -0.088 0.000 0.982 156 Y HN 0.355 nan 8.280 nan 0.000 0.515 157 R N 0.583 121.188 120.500 0.175 0.000 2.073 157 R HA -0.184 4.136 4.340 -0.033 0.000 0.234 157 R C 1.965 178.337 176.300 0.120 0.000 1.134 157 R CA 1.955 58.122 56.100 0.112 0.000 0.952 157 R CB -0.163 30.167 30.300 0.051 0.000 0.850 157 R HN 0.408 nan 8.270 nan 0.000 0.433 158 E N 0.254 120.530 120.200 0.127 0.000 2.106 158 E HA -0.176 4.154 4.350 -0.033 0.000 0.192 158 E C 2.075 178.777 176.600 0.170 0.000 0.984 158 E CA 1.216 57.705 56.400 0.147 0.000 0.806 158 E CB -0.036 29.780 29.700 0.193 0.000 0.750 158 E HN 0.356 nan 8.360 nan 0.000 0.458 159 L N 0.424 121.779 121.223 0.220 0.000 2.093 159 L HA -0.120 4.200 4.340 -0.033 0.000 0.208 159 L C 2.511 179.525 176.870 0.241 0.000 1.085 159 L CA 0.915 55.917 54.840 0.270 0.000 0.755 159 L CB -0.329 41.980 42.059 0.417 0.000 0.904 159 L HN 0.134 nan 8.230 nan 0.000 0.435 160 A N -0.093 122.872 122.820 0.241 0.000 1.897 160 A HA -0.167 4.133 4.320 -0.033 0.000 0.215 160 A C 2.169 179.804 177.584 0.085 0.000 1.181 160 A CA 1.290 53.412 52.037 0.142 0.000 0.620 160 A CB -0.337 18.737 19.000 0.124 0.000 0.821 160 A HN 0.428 nan 8.150 nan 0.000 0.443 161 E N -0.027 120.224 120.200 0.087 0.000 2.150 161 E HA -0.088 4.242 4.350 -0.033 0.000 0.193 161 E C 2.166 178.805 176.600 0.065 0.000 0.985 161 E CA 0.823 57.261 56.400 0.063 0.000 0.814 161 E CB -0.277 29.459 29.700 0.059 0.000 0.752 161 E HN 0.607 nan 8.360 nan 0.000 0.466 162 A N 1.423 124.292 122.820 0.081 0.000 2.067 162 A HA -0.122 4.178 4.320 -0.033 0.000 0.219 162 A C 1.859 179.476 177.584 0.055 0.000 1.158 162 A CA 0.885 52.964 52.037 0.070 0.000 0.661 162 A CB -0.207 18.842 19.000 0.083 0.000 0.801 162 A HN 0.050 nan 8.150 nan 0.000 0.452 163 R N -1.434 119.097 120.500 0.052 0.000 2.426 163 R HA 0.278 4.598 4.340 -0.033 0.000 0.263 163 R C 1.056 177.371 176.300 0.025 0.000 0.961 163 R CA 0.501 56.618 56.100 0.029 0.000 1.086 163 R CB 0.067 30.371 30.300 0.007 0.000 1.186 163 R HN 0.615 nan 8.270 nan 0.000 0.537 164 G N 0.083 108.905 108.800 0.036 0.000 2.179 164 G HA2 -0.266 3.675 3.960 -0.033 0.000 0.220 164 G HA3 -0.266 3.675 3.960 -0.033 0.000 0.220 164 G C 0.254 175.187 174.900 0.055 0.000 0.990 164 G CA -0.181 44.944 45.100 0.043 0.000 0.646 164 G HN 0.463 nan 8.290 nan 0.000 0.517 165 A N 0.479 123.324 122.820 0.040 0.000 2.462 165 A HA 0.589 4.889 4.320 -0.033 0.000 0.243 165 A C 0.446 178.042 177.584 0.020 0.000 1.076 165 A CA 0.399 52.452 52.037 0.026 0.000 0.773 165 A CB 0.442 19.446 19.000 0.006 0.000 1.010 165 A HN 0.170 nan 8.150 nan 0.000 0.493 166 K N 1.457 121.850 120.400 -0.012 0.000 2.206 166 K HA 0.542 4.843 4.320 -0.033 0.000 0.264 166 K C -1.147 175.380 176.600 -0.122 0.000 0.967 166 K CA -0.477 55.786 56.287 -0.039 0.000 0.844 166 K CB 1.812 34.305 32.500 -0.013 0.000 1.099 166 K HN 0.365 nan 8.250 nan 0.000 0.441 167 V N 3.916 123.775 119.914 -0.092 0.000 2.448 167 V HA 0.305 4.405 4.120 -0.033 0.000 0.295 167 V C -0.719 175.298 176.094 -0.129 0.000 1.025 167 V CA -1.035 61.196 62.300 -0.115 0.000 0.859 167 V CB 1.651 33.436 31.823 -0.064 0.000 0.988 167 V HN 0.497 nan 8.190 nan 0.000 0.431 168 L N 6.482 127.593 121.223 -0.187 0.000 2.277 168 L HA 0.624 4.944 4.340 -0.033 0.000 0.284 168 L C 0.584 177.355 176.870 -0.165 0.000 1.028 168 L CA 0.276 55.008 54.840 -0.181 0.000 0.835 168 L CB 1.278 43.162 42.059 -0.293 0.000 1.215 168 L HN 0.875 nan 8.230 nan 0.000 0.425 169 T N 0.189 114.667 114.554 -0.127 0.000 2.847 169 T HA 0.288 4.618 4.350 -0.033 0.000 0.279 169 T C 0.498 175.101 174.700 -0.161 0.000 0.984 169 T CA -0.126 61.850 62.100 -0.206 0.000 0.988 169 T CB 0.333 69.059 68.868 -0.237 0.000 1.040 169 T HN 0.664 nan 8.240 nan 0.000 0.528 170 H N -1.267 117.715 119.070 -0.145 0.000 2.690 170 H HA -0.127 4.409 4.556 -0.033 0.000 0.309 170 H C -0.427 174.768 175.328 -0.221 0.000 1.138 170 H CA 1.194 57.121 56.048 -0.202 0.000 1.142 170 H CB -2.417 27.285 29.762 -0.100 0.000 1.410 170 H HN 0.728 nan 8.280 nan 0.000 0.409 171 T N 1.356 115.794 114.554 -0.194 0.000 2.892 171 T HA 0.376 4.706 4.350 -0.033 0.000 0.311 171 T C 0.643 175.200 174.700 -0.238 0.000 1.033 171 T CA -0.773 61.226 62.100 -0.168 0.000 0.991 171 T CB 1.297 70.091 68.868 -0.123 0.000 0.981 171 T HN 0.180 nan 8.240 nan 0.000 0.457 172 R N 1.769 122.118 120.500 -0.252 0.000 2.347 172 R HA 0.444 4.764 4.340 -0.033 0.000 0.304 172 R C -0.125 176.053 176.300 -0.203 0.000 1.072 172 R CA -0.497 55.437 56.100 -0.276 0.000 0.980 172 R CB 0.623 30.760 30.300 -0.272 0.000 0.986 172 R HN 0.368 nan 8.270 nan 0.000 0.448 173 V N 3.771 123.559 119.914 -0.209 0.000 2.530 173 V HA 0.004 4.104 4.120 -0.033 0.000 0.282 173 V C 0.898 176.837 176.094 -0.258 0.000 1.048 173 V CA 0.374 62.529 62.300 -0.243 0.000 0.997 173 V CB 1.256 32.903 31.823 -0.295 0.000 0.987 173 V HN 0.871 nan 8.190 nan 0.000 0.477 174 E N 2.018 122.062 120.200 -0.259 0.000 2.372 174 E HA 0.164 4.494 4.350 -0.033 0.000 0.201 174 E C -0.158 176.309 176.600 -0.223 0.000 0.938 174 E CA 0.114 56.402 56.400 -0.186 0.000 0.944 174 E CB 0.688 30.319 29.700 -0.115 0.000 0.937 174 E HN 0.723 nan 8.360 nan 0.000 0.495 175 D N -1.251 118.931 120.400 -0.364 0.000 2.599 175 D HA 0.318 4.938 4.640 -0.033 0.000 0.252 175 D C -1.703 174.298 176.300 -0.499 0.000 1.232 175 D CA -0.607 53.215 54.000 -0.297 0.000 0.819 175 D CB 1.322 42.060 40.800 -0.104 0.000 1.401 175 D HN -0.218 nan 8.370 nan 0.000 0.429 176 F N 0.521 120.477 119.950 0.010 0.000 2.561 176 F HA 0.437 4.944 4.527 -0.033 0.000 0.321 176 F C -0.096 175.690 175.800 -0.024 0.000 1.065 176 F CA -0.797 57.200 58.000 -0.005 0.000 0.934 176 F CB 1.903 40.900 39.000 -0.005 0.000 1.215 176 F HN -0.004 nan 8.300 nan 0.000 0.471 177 D N 2.406 122.889 120.400 0.139 0.000 2.358 177 D HA 0.336 4.956 4.640 -0.033 0.000 0.253 177 D C -1.371 174.919 176.300 -0.016 0.000 1.288 177 D CA -0.194 53.832 54.000 0.043 0.000 0.950 177 D CB 0.579 41.394 40.800 0.025 0.000 1.197 177 D HN 0.176 nan 8.370 nan 0.000 0.550 178 I N 2.355 122.848 120.570 -0.128 0.000 2.353 178 I HA 0.411 4.561 4.170 -0.033 0.000 0.293 178 I C 0.816 176.797 176.117 -0.226 0.000 0.992 178 I CA -0.703 60.431 61.300 -0.276 0.000 1.268 178 I CB 0.867 38.423 38.000 -0.739 0.000 1.387 178 I HN 0.406 nan 8.210 nan 0.000 0.478 179 S N 6.852 122.473 115.700 -0.131 0.000 2.638 179 S HA 0.622 5.072 4.470 -0.033 0.000 0.302 179 S C -1.970 172.616 174.600 -0.024 0.000 1.096 179 S CA -1.239 56.929 58.200 -0.053 0.000 0.953 179 S CB 2.265 65.454 63.200 -0.019 0.000 1.107 179 S HN 0.461 nan 8.310 nan 0.000 0.503 180 P HA -0.077 nan 4.420 nan 0.000 0.220 180 P C 0.080 177.398 177.300 0.029 0.000 1.144 180 P CA 1.566 64.691 63.100 0.041 0.000 0.800 180 P CB -0.277 31.447 31.700 0.040 0.000 0.772 181 D N -1.418 118.994 120.400 0.020 0.000 2.740 181 D HA 0.183 4.803 4.640 -0.033 0.000 0.301 181 D C -0.214 176.111 176.300 0.041 0.000 1.408 181 D CA -0.646 53.370 54.000 0.027 0.000 0.808 181 D CB -0.062 40.749 40.800 0.018 0.000 1.128 181 D HN 0.153 nan 8.370 nan 0.000 0.465 182 S N -1.172 114.553 115.700 0.041 0.000 2.622 182 S HA 0.521 4.972 4.470 -0.033 0.000 0.275 182 S C -1.059 173.572 174.600 0.051 0.000 1.112 182 S CA -0.568 57.683 58.200 0.086 0.000 0.837 182 S CB 1.188 64.453 63.200 0.110 0.000 1.082 182 S HN 0.602 nan 8.310 nan 0.000 0.456 183 V N -0.940 119.024 119.914 0.083 0.000 2.823 183 V HA 0.954 5.054 4.120 -0.033 0.000 0.312 183 V C -0.733 175.419 176.094 0.098 0.000 1.072 183 V CA -0.764 61.568 62.300 0.054 0.000 0.937 183 V CB 1.568 33.416 31.823 0.041 0.000 1.013 183 V HN 1.294 nan 8.190 nan 0.000 0.430 184 K N 3.500 123.956 120.400 0.093 0.000 2.468 184 K HA 0.763 5.063 4.320 -0.033 0.000 0.252 184 K C -1.136 175.528 176.600 0.106 0.000 0.932 184 K CA -0.852 55.495 56.287 0.100 0.000 0.794 184 K CB 2.242 34.779 32.500 0.062 0.000 1.241 184 K HN 1.018 nan 8.250 nan 0.000 0.428 185 I N -0.568 120.056 120.570 0.090 0.000 2.562 185 I HA 0.547 4.697 4.170 -0.033 0.000 0.301 185 I C -0.931 175.163 176.117 -0.039 0.000 1.003 185 I CA -0.735 60.562 61.300 -0.004 0.000 1.127 185 I CB 2.093 40.102 38.000 0.014 0.000 1.304 185 I HN 0.554 nan 8.210 nan 0.000 0.446 186 E N 3.384 123.496 120.200 -0.147 0.000 2.165 186 E HA 0.479 4.809 4.350 -0.033 0.000 0.266 186 E C -0.876 175.655 176.600 -0.115 0.000 0.889 186 E CA -0.606 55.730 56.400 -0.107 0.000 0.756 186 E CB 2.223 31.858 29.700 -0.108 0.000 1.131 186 E HN 0.839 nan 8.360 nan 0.000 0.411 187 T N -1.187 113.336 114.554 -0.051 0.000 2.901 187 T HA 0.547 4.878 4.350 -0.033 0.000 0.293 187 T C 0.779 175.459 174.700 -0.033 0.000 1.084 187 T CA -0.316 61.757 62.100 -0.046 0.000 1.008 187 T CB 1.642 70.513 68.868 0.005 0.000 1.170 187 T HN 0.289 nan 8.240 nan 0.000 0.509 188 A N 0.912 123.708 122.820 -0.040 0.000 2.067 188 A HA 0.036 4.336 4.320 -0.033 0.000 0.219 188 A C 1.769 179.345 177.584 -0.013 0.000 1.158 188 A CA 1.325 53.343 52.037 -0.032 0.000 0.661 188 A CB -1.120 17.857 19.000 -0.039 0.000 0.801 188 A HN 0.911 nan 8.150 nan 0.000 0.452 189 N N -1.010 117.698 118.700 0.012 0.000 2.336 189 N HA 0.383 5.104 4.740 -0.033 0.000 0.189 189 N C 0.419 175.960 175.510 0.052 0.000 1.113 189 N CA 0.295 53.371 53.050 0.043 0.000 0.858 189 N CB 0.425 38.954 38.487 0.070 0.000 0.970 189 N HN 0.575 nan 8.380 nan 0.000 0.471 190 G N -0.550 108.251 108.800 0.002 0.000 2.340 190 G HA2 -0.066 3.874 3.960 -0.033 0.000 0.527 190 G HA3 -0.066 3.874 3.960 -0.033 0.000 0.527 190 G C -1.320 173.445 174.900 -0.224 0.000 1.381 190 G CA -0.941 44.077 45.100 -0.137 0.000 1.001 190 G HN -0.014 nan 8.290 nan 0.000 0.626 191 S N -0.336 115.138 115.700 -0.377 0.000 2.525 191 S HA 0.844 5.295 4.470 -0.033 0.000 0.290 191 S C -1.117 173.147 174.600 -0.560 0.000 1.152 191 S CA -0.303 57.722 58.200 -0.293 0.000 1.072 191 S CB 1.088 64.199 63.200 -0.150 0.000 1.027 191 S HN 0.512 nan 8.310 nan 0.000 0.500 192 Y N 0.459 120.776 120.300 0.028 0.000 2.545 192 Y HA 0.584 5.115 4.550 -0.033 0.000 0.348 192 Y C 0.605 176.563 175.900 0.097 0.000 1.002 192 Y CA -0.812 57.336 58.100 0.080 0.000 1.039 192 Y CB 2.110 40.600 38.460 0.050 0.000 1.271 192 Y HN 0.687 nan 8.280 nan 0.000 0.467 193 T N -0.657 114.075 114.554 0.298 0.000 2.906 193 T HA 1.001 5.331 4.350 -0.033 0.000 0.295 193 T C -0.761 174.021 174.700 0.137 0.000 1.075 193 T CA -0.689 61.561 62.100 0.249 0.000 1.005 193 T CB 2.123 71.175 68.868 0.306 0.000 1.136 193 T HN 1.070 nan 8.240 nan 0.000 0.498 194 A N 0.675 123.512 122.820 0.029 0.000 2.564 194 A HA 0.659 4.959 4.320 -0.033 0.000 0.291 194 A C -0.173 177.414 177.584 0.005 0.000 1.102 194 A CA -0.674 51.198 52.037 -0.275 0.000 0.660 194 A CB 0.603 19.573 19.000 -0.051 0.000 1.283 194 A HN 0.691 nan 8.150 nan 0.000 0.430 195 D N 0.333 120.742 120.400 0.015 0.000 2.234 195 D HA 0.090 4.710 4.640 -0.033 0.000 0.205 195 D C 0.006 176.341 176.300 0.058 0.000 0.962 195 D CA 1.305 55.372 54.000 0.112 0.000 0.855 195 D CB 0.260 41.126 40.800 0.110 0.000 0.951 195 D HN 0.306 nan 8.370 nan 0.000 0.500 196 K N 0.275 120.693 120.400 0.030 0.000 2.426 196 K HA 0.504 4.804 4.320 -0.033 0.000 0.251 196 K C -1.033 175.575 176.600 0.013 0.000 0.941 196 K CA -0.925 55.374 56.287 0.020 0.000 0.808 196 K CB 2.921 35.429 32.500 0.014 0.000 1.265 196 K HN -0.086 nan 8.250 nan 0.000 0.432 197 L N 2.356 123.584 121.223 0.009 0.000 2.385 197 L HA 0.571 4.891 4.340 -0.033 0.000 0.273 197 L C -1.284 175.586 176.870 -0.001 0.000 0.990 197 L CA -0.467 54.378 54.840 0.009 0.000 0.821 197 L CB 1.374 43.441 42.059 0.014 0.000 1.279 197 L HN 0.589 nan 8.230 nan 0.000 0.412 198 I N 5.289 125.858 120.570 -0.002 0.000 2.378 198 I HA 0.470 4.620 4.170 -0.033 0.000 0.291 198 I C -0.911 175.213 176.117 0.011 0.000 0.992 198 I CA -0.878 60.420 61.300 -0.004 0.000 1.154 198 I CB 1.985 39.975 38.000 -0.017 0.000 1.315 198 I HN 0.249 nan 8.210 nan 0.000 0.448 199 V N 5.169 125.088 119.914 0.008 0.000 2.378 199 V HA 0.385 4.485 4.120 -0.033 0.000 0.288 199 V C -0.113 176.017 176.094 0.061 0.000 1.016 199 V CA -0.343 61.974 62.300 0.028 0.000 0.840 199 V CB 1.454 33.243 31.823 -0.056 0.000 0.994 199 V HN 0.867 nan 8.190 nan 0.000 0.431 200 S N 3.742 119.497 115.700 0.091 0.000 2.486 200 S HA 0.399 4.849 4.470 -0.033 0.000 0.144 200 S C -0.042 174.653 174.600 0.159 0.000 1.542 200 S CA -0.582 57.689 58.200 0.118 0.000 1.262 200 S CB 0.271 63.512 63.200 0.067 0.000 1.462 200 S HN 0.574 nan 8.310 nan 0.000 0.381 201 M N 2.062 121.783 119.600 0.202 0.000 2.530 201 M HA 0.291 4.751 4.480 -0.033 0.000 0.231 201 M C 1.581 178.113 176.300 0.387 0.000 1.180 201 M CA 0.404 55.865 55.300 0.267 0.000 0.985 201 M CB -0.439 32.328 32.600 0.279 0.000 1.623 201 M HN 0.878 nan 8.290 nan 0.000 0.475 202 G N 1.649 110.642 108.800 0.322 0.000 2.651 202 G HA2 -0.429 3.511 3.960 -0.033 0.000 0.315 202 G HA3 -0.429 3.511 3.960 -0.033 0.000 0.315 202 G C 0.949 176.023 174.900 0.291 0.000 1.258 202 G CA 0.638 45.938 45.100 0.334 0.000 1.002 202 G HN 0.506 nan 8.290 nan 0.000 0.551 203 A N -1.366 121.597 122.820 0.240 0.000 1.986 203 A HA -0.051 4.249 4.320 -0.033 0.000 0.220 203 A C 2.134 179.691 177.584 -0.045 0.000 1.171 203 A CA 2.275 54.301 52.037 -0.018 0.000 0.640 203 A CB -0.554 18.253 19.000 -0.321 0.000 0.811 203 A HN 0.730 nan 8.150 nan 0.000 0.451 204 W N 0.010 121.383 121.300 0.122 0.000 2.825 204 W HA -0.025 4.615 4.660 -0.034 0.000 0.243 204 W C 1.494 178.074 176.519 0.101 0.000 1.293 204 W CA 0.658 58.067 57.345 0.106 0.000 1.403 204 W CB -0.677 28.850 29.460 0.112 0.000 1.134 204 W HN 0.584 nan 8.180 nan 0.000 0.666 205 N N 0.419 119.281 118.700 0.269 0.000 2.289 205 N HA -0.164 4.557 4.740 -0.033 0.000 0.184 205 N C 1.932 177.516 175.510 0.124 0.000 1.016 205 N CA 1.682 54.843 53.050 0.186 0.000 0.872 205 N CB -0.161 38.411 38.487 0.141 0.000 0.973 205 N HN -0.076 nan 8.380 nan 0.000 0.433 206 S N 0.150 115.901 115.700 0.085 0.000 2.547 206 S HA 0.007 4.457 4.470 -0.033 0.000 0.235 206 S C 1.253 175.883 174.600 0.050 0.000 0.980 206 S CA 0.711 58.933 58.200 0.037 0.000 0.941 206 S CB 0.102 63.291 63.200 -0.018 0.000 0.763 206 S HN 0.274 nan 8.310 nan 0.000 0.532 207 K N -0.741 119.719 120.400 0.100 0.000 2.450 207 K HA 0.364 4.665 4.320 -0.033 0.000 0.206 207 K C 0.211 176.905 176.600 0.156 0.000 1.148 207 K CA -0.056 56.300 56.287 0.115 0.000 1.014 207 K CB 0.383 32.961 32.500 0.130 0.000 0.966 207 K HN 0.178 nan 8.250 nan 0.000 0.566 208 L N 0.564 121.906 121.223 0.198 0.000 2.817 208 L HA 0.228 4.548 4.340 -0.033 0.000 0.248 208 L C 1.369 178.392 176.870 0.255 0.000 1.133 208 L CA 0.553 55.541 54.840 0.247 0.000 0.935 208 L CB 0.242 42.487 42.059 0.310 0.000 1.266 208 L HN 0.038 nan 8.230 nan 0.000 0.535 209 L N -0.421 120.898 121.223 0.161 0.000 2.362 209 L HA -0.130 4.190 4.340 -0.033 0.000 0.219 209 L C 2.436 179.367 176.870 0.101 0.000 1.134 209 L CA 1.196 56.092 54.840 0.093 0.000 0.807 209 L CB -0.423 41.663 42.059 0.047 0.000 0.927 209 L HN 0.434 nan 8.230 nan 0.000 0.447 210 S N -0.790 114.979 115.700 0.115 0.000 2.419 210 S HA -0.144 4.306 4.470 -0.033 0.000 0.233 210 S C 1.788 176.470 174.600 0.137 0.000 1.016 210 S CA 0.645 58.908 58.200 0.104 0.000 0.974 210 S CB -0.200 63.053 63.200 0.089 0.000 0.786 210 S HN 0.290 nan 8.310 nan 0.000 0.492 211 K N 1.016 121.535 120.400 0.198 0.000 2.504 211 K HA 0.259 4.559 4.320 -0.033 0.000 0.195 211 K C 0.935 177.691 176.600 0.260 0.000 1.036 211 K CA 0.365 56.807 56.287 0.259 0.000 0.984 211 K CB -0.354 32.383 32.500 0.396 0.000 0.788 211 K HN 0.479 nan 8.250 nan 0.000 0.488 212 L N 0.549 121.876 121.223 0.174 0.000 2.965 212 L HA 0.181 4.501 4.340 -0.033 0.000 0.254 212 L C 0.233 177.267 176.870 0.274 0.000 1.220 212 L CA -0.183 54.751 54.840 0.157 0.000 1.023 212 L CB -0.409 41.676 42.059 0.043 0.000 1.355 212 L HN 0.298 nan 8.230 nan 0.000 0.545 213 N N 1.033 119.843 118.700 0.183 0.000 2.725 213 N HA -0.196 4.524 4.740 -0.033 0.000 0.249 213 N C -0.573 175.001 175.510 0.107 0.000 1.103 213 N CA 0.080 53.220 53.050 0.150 0.000 0.707 213 N CB -0.437 38.156 38.487 0.176 0.000 1.043 213 N HN 0.316 nan 8.380 nan 0.000 0.553 214 L N 0.528 121.794 121.223 0.072 0.000 2.322 214 L HA 0.377 4.697 4.340 -0.033 0.000 0.281 214 L C -0.219 176.656 176.870 0.008 0.000 1.014 214 L CA -0.679 54.156 54.840 -0.009 0.000 0.815 214 L CB 1.672 43.691 42.059 -0.066 0.000 1.247 214 L HN 0.018 nan 8.230 nan 0.000 0.421 215 D N 4.476 124.873 120.400 -0.006 0.000 2.434 215 D HA 0.422 5.042 4.640 -0.033 0.000 0.275 215 D C -0.828 175.469 176.300 -0.005 0.000 1.172 215 D CA -0.113 53.889 54.000 0.004 0.000 0.916 215 D CB 0.421 41.227 40.800 0.009 0.000 1.041 215 D HN 0.254 nan 8.370 nan 0.000 0.501 216 I N 2.731 123.298 120.570 -0.005 0.000 2.433 216 I HA 0.356 4.506 4.170 -0.033 0.000 0.292 216 I C -2.063 174.056 176.117 0.002 0.000 1.001 216 I CA -2.273 59.023 61.300 -0.007 0.000 1.119 216 I CB 2.101 40.091 38.000 -0.017 0.000 1.289 216 I HN 0.059 nan 8.210 nan 0.000 0.438 217 P HA 0.310 nan 4.420 nan 0.000 0.271 217 P C -1.164 176.143 177.300 0.012 0.000 1.233 217 P CA 0.079 63.184 63.100 0.007 0.000 0.764 217 P CB 0.389 32.095 31.700 0.010 0.000 0.825 218 L N 3.103 124.330 121.223 0.007 0.000 2.482 218 L HA 0.385 4.705 4.340 -0.033 0.000 0.269 218 L C -0.352 176.510 176.870 -0.013 0.000 0.967 218 L CA -0.806 54.042 54.840 0.013 0.000 0.851 218 L CB 2.295 44.364 42.059 0.016 0.000 1.242 218 L HN 0.234 nan 8.230 nan 0.000 0.404 219 Q N 5.394 125.189 119.800 -0.009 0.000 2.348 219 Q HA 0.515 4.835 4.340 -0.033 0.000 0.265 219 Q C -2.680 173.211 176.000 -0.182 0.000 0.998 219 Q CA -1.682 54.041 55.803 -0.133 0.000 0.831 219 Q CB 2.187 30.816 28.738 -0.183 0.000 1.251 219 Q HN 0.182 nan 8.270 nan 0.000 0.456 220 P HA 0.204 nan 4.420 nan 0.000 0.279 220 P C -1.459 175.622 177.300 -0.366 0.000 1.239 220 P CA -0.036 62.954 63.100 -0.183 0.000 0.789 220 P CB 0.495 32.074 31.700 -0.202 0.000 0.933 221 Y N 0.545 120.777 120.300 -0.114 0.000 2.391 221 Y HA 0.407 4.938 4.550 -0.032 0.000 0.341 221 Y C 0.834 176.567 175.900 -0.278 0.000 0.965 221 Y CA -0.887 57.085 58.100 -0.213 0.000 1.067 221 Y CB 2.028 40.340 38.460 -0.247 0.000 1.199 221 Y HN 0.169 nan 8.280 nan 0.000 0.450 222 R N 3.378 123.789 120.500 -0.149 0.000 2.296 222 R HA 0.224 4.544 4.340 -0.033 0.000 0.323 222 R C -1.119 175.012 176.300 -0.281 0.000 1.067 222 R CA -0.124 55.872 56.100 -0.173 0.000 0.946 222 R CB 0.394 30.607 30.300 -0.145 0.000 0.991 222 R HN 0.625 nan 8.270 nan 0.000 0.448 223 Q N 4.457 124.089 119.800 -0.279 0.000 2.309 223 Q HA 0.226 4.546 4.340 -0.033 0.000 0.270 223 Q C -0.420 175.513 176.000 -0.111 0.000 1.023 223 Q CA -0.652 54.941 55.803 -0.350 0.000 0.758 223 Q CB 2.007 30.278 28.738 -0.778 0.000 1.247 223 Q HN 0.582 nan 8.270 nan 0.000 0.455 224 V N -0.087 119.818 119.914 -0.016 0.000 3.109 224 V HA 0.909 5.009 4.120 -0.033 0.000 0.317 224 V C 0.189 176.404 176.094 0.203 0.000 1.074 224 V CA -0.737 61.656 62.300 0.154 0.000 1.033 224 V CB 1.728 33.679 31.823 0.214 0.000 1.111 224 V HN 0.471 nan 8.190 nan 0.000 0.458 225 V N -1.188 118.886 119.914 0.266 0.000 3.049 225 V HA 1.046 5.146 4.120 -0.033 0.000 0.309 225 V C -0.011 176.136 176.094 0.089 0.000 1.148 225 V CA 0.005 62.386 62.300 0.135 0.000 0.990 225 V CB 1.279 33.101 31.823 -0.001 0.000 1.039 225 V HN 1.575 nan 8.190 nan 0.000 0.430 226 G N 1.276 110.069 108.800 -0.010 0.000 2.662 226 G HA2 0.726 4.666 3.960 -0.033 0.000 0.302 226 G HA3 0.726 4.666 3.960 -0.033 0.000 0.302 226 G C -1.614 173.083 174.900 -0.337 0.000 1.389 226 G CA -0.670 44.271 45.100 -0.265 0.000 0.998 226 G HN 0.641 nan 8.290 nan 0.000 0.502 227 F N 0.912 120.525 119.950 -0.562 0.000 2.415 227 F HA 0.605 5.110 4.527 -0.036 0.000 0.348 227 F C -0.320 175.114 175.800 -0.610 0.000 1.119 227 F CA -0.631 57.163 58.000 -0.343 0.000 1.069 227 F CB 1.732 40.598 39.000 -0.224 0.000 1.124 227 F HN 0.209 nan 8.300 nan 0.000 0.472 228 F N 0.829 120.830 119.950 0.085 0.000 2.508 228 F HA 0.336 4.841 4.527 -0.037 0.000 0.325 228 F C 0.163 175.961 175.800 -0.003 0.000 1.090 228 F CA -1.261 56.751 58.000 0.020 0.000 0.945 228 F CB 1.454 40.442 39.000 -0.020 0.000 1.156 228 F HN 0.309 nan 8.300 nan 0.000 0.463 229 E N 1.779 122.069 120.200 0.150 0.000 2.415 229 E HA 0.270 4.600 4.350 -0.033 0.000 0.260 229 E C -1.039 175.589 176.600 0.047 0.000 1.016 229 E CA 0.307 56.754 56.400 0.078 0.000 0.924 229 E CB 0.349 30.082 29.700 0.056 0.000 0.961 229 E HN 0.560 nan 8.360 nan 0.000 0.459 230 S N 3.247 118.957 115.700 0.017 0.000 2.634 230 S HA 0.233 4.683 4.470 -0.033 0.000 0.296 230 S C -1.013 173.619 174.600 0.053 0.000 1.104 230 S CA -1.023 57.148 58.200 -0.049 0.000 0.920 230 S CB 1.200 64.296 63.200 -0.174 0.000 1.111 230 S HN 0.588 nan 8.310 nan 0.000 0.493 231 D N 1.597 122.080 120.400 0.137 0.000 2.367 231 D HA 0.060 4.681 4.640 -0.033 0.000 0.255 231 D C 0.910 177.319 176.300 0.181 0.000 1.300 231 D CA 0.036 54.138 54.000 0.171 0.000 0.959 231 D CB 0.259 41.185 40.800 0.210 0.000 1.064 231 D HN 0.357 nan 8.370 nan 0.000 0.509 232 E N 1.501 121.762 120.200 0.102 0.000 2.331 232 E HA -0.166 4.164 4.350 -0.033 0.000 0.199 232 E C 1.560 178.189 176.600 0.047 0.000 1.008 232 E CA 0.689 57.134 56.400 0.076 0.000 0.843 232 E CB -0.046 29.690 29.700 0.060 0.000 0.761 232 E HN 0.558 nan 8.360 nan 0.000 0.507 233 S N -0.567 115.151 115.700 0.031 0.000 2.603 233 S HA 0.070 4.520 4.470 -0.033 0.000 0.220 233 S C 1.481 176.057 174.600 -0.040 0.000 0.967 233 S CA 0.266 58.469 58.200 0.005 0.000 0.920 233 S CB 0.287 63.489 63.200 0.004 0.000 0.773 233 S HN 0.119 nan 8.310 nan 0.000 0.529 234 K N -0.777 119.556 120.400 -0.110 0.000 2.485 234 K HA 0.243 4.544 4.320 -0.033 0.000 0.200 234 K C 0.242 176.543 176.600 -0.498 0.000 1.352 234 K CA 0.287 56.377 56.287 -0.328 0.000 0.953 234 K CB 0.164 32.292 32.500 -0.620 0.000 1.387 234 K HN 0.383 nan 8.250 nan 0.000 0.512 235 Y N 1.140 121.282 120.300 -0.264 0.000 2.493 235 Y HA 0.254 4.823 4.550 0.032 0.000 0.275 235 Y C 0.670 176.461 175.900 -0.182 0.000 1.183 235 Y CA -0.366 57.391 58.100 -0.572 0.000 1.258 235 Y CB 0.762 38.817 38.460 -0.676 0.000 1.108 235 Y HN -0.140 nan 8.280 nan 0.000 0.521 236 S N 0.728 116.461 115.700 0.056 0.000 2.537 236 S HA 0.044 4.494 4.470 -0.033 0.000 0.275 236 S C 1.330 175.982 174.600 0.087 0.000 1.272 236 S CA -0.496 57.741 58.200 0.063 0.000 1.050 236 S CB 0.607 63.847 63.200 0.065 0.000 0.961 236 S HN 0.526 nan 8.310 nan 0.000 0.496 237 N N 3.623 122.326 118.700 0.004 0.000 2.192 237 N HA -0.154 4.566 4.740 -0.033 0.000 0.188 237 N C 0.916 176.497 175.510 0.117 0.000 1.013 237 N CA 2.032 55.100 53.050 0.031 0.000 0.863 237 N CB -0.168 38.306 38.487 -0.022 0.000 0.990 237 N HN 0.657 nan 8.380 nan 0.000 0.430 238 D N -0.364 120.102 120.400 0.111 0.000 2.218 238 D HA -0.129 4.491 4.640 -0.033 0.000 0.204 238 D C 0.884 177.244 176.300 0.101 0.000 0.976 238 D CA 0.715 54.780 54.000 0.108 0.000 0.853 238 D CB -0.019 40.837 40.800 0.092 0.000 0.939 238 D HN 0.375 nan 8.370 nan 0.000 0.481 239 I N 0.915 121.549 120.570 0.107 0.000 3.856 239 I HA -0.008 4.142 4.170 -0.033 0.000 0.333 239 I C -0.566 175.640 176.117 0.149 0.000 1.525 239 I CA 0.011 61.373 61.300 0.103 0.000 1.173 239 I CB -0.260 37.785 38.000 0.076 0.000 1.175 239 I HN -0.206 nan 8.210 nan 0.000 0.424 240 D N 0.287 120.789 120.400 0.169 0.000 2.945 240 D HA -0.309 4.311 4.640 -0.033 0.000 0.225 240 D C 0.186 176.648 176.300 0.271 0.000 1.158 240 D CA 0.694 54.821 54.000 0.211 0.000 0.805 240 D CB -1.646 39.271 40.800 0.196 0.000 1.098 240 D HN 0.331 nan 8.370 nan 0.000 0.426 241 F N 1.303 121.319 119.950 0.110 0.000 2.471 241 F HA 0.284 4.781 4.527 -0.050 0.000 0.353 241 F C -1.626 174.194 175.800 0.033 0.000 1.113 241 F CA -1.020 57.023 58.000 0.073 0.000 1.262 241 F CB 0.847 39.877 39.000 0.050 0.000 1.146 241 F HN -0.155 nan 8.300 nan 0.000 0.578 242 P HA 0.289 nan 4.420 nan 0.000 0.280 242 P C -0.694 176.580 177.300 -0.044 0.000 1.272 242 P CA -0.420 62.553 63.100 -0.212 0.000 0.819 242 P CB 1.156 32.649 31.700 -0.345 0.000 1.122 243 G N -0.070 108.713 108.800 -0.028 0.000 2.572 243 G HA2 0.565 4.505 3.960 -0.033 0.000 0.261 243 G HA3 0.565 4.505 3.960 -0.033 0.000 0.261 243 G C -0.964 173.872 174.900 -0.107 0.000 1.197 243 G CA -0.468 44.533 45.100 -0.164 0.000 0.870 243 G HN 0.576 nan 8.290 nan 0.000 0.548 244 F N -1.791 117.963 119.950 -0.326 0.000 2.693 244 F HA 0.748 5.255 4.527 -0.033 0.000 0.309 244 F C -0.888 174.762 175.800 -0.251 0.000 1.129 244 F CA -1.674 56.159 58.000 -0.278 0.000 0.948 244 F CB 2.185 41.019 39.000 -0.277 0.000 1.315 244 F HN 0.566 nan 8.300 nan 0.000 0.447 245 M N 4.409 124.018 119.600 0.015 0.000 2.182 245 M HA 0.642 5.102 4.480 -0.033 0.000 0.266 245 M C -2.009 174.328 176.300 0.060 0.000 0.989 245 M CA -0.556 54.731 55.300 -0.020 0.000 1.003 245 M CB 1.743 34.306 32.600 -0.062 0.000 1.812 245 M HN 0.958 nan 8.290 nan 0.000 0.472 246 V N 0.972 120.869 119.914 -0.029 0.000 3.141 246 V HA 0.772 4.873 4.120 -0.033 0.000 0.312 246 V C -1.322 174.788 176.094 0.027 0.000 1.157 246 V CA -0.638 61.585 62.300 -0.129 0.000 1.041 246 V CB 2.145 33.489 31.823 -0.798 0.000 1.071 246 V HN 0.915 nan 8.190 nan 0.000 0.441 247 E N 0.934 121.215 120.200 0.135 0.000 2.216 247 E HA 0.660 4.990 4.350 -0.033 0.000 0.260 247 E C -0.899 175.840 176.600 0.230 0.000 0.880 247 E CA -0.683 55.823 56.400 0.177 0.000 0.765 247 E CB 2.028 31.843 29.700 0.193 0.000 1.174 247 E HN 1.068 nan 8.360 nan 0.000 0.417 248 V N 1.429 121.515 119.914 0.287 0.000 3.204 248 V HA 0.577 4.677 4.120 -0.033 0.000 0.316 248 V C -2.031 174.249 176.094 0.309 0.000 1.160 248 V CA -1.871 60.627 62.300 0.330 0.000 1.044 248 V CB 0.926 32.927 31.823 0.296 0.000 1.136 248 V HN 0.559 nan 8.190 nan 0.000 0.455 249 P HA -0.153 nan 4.420 nan 0.000 0.218 249 P C 0.828 178.263 177.300 0.224 0.000 1.154 249 P CA 1.900 65.144 63.100 0.241 0.000 0.872 249 P CB -0.044 31.799 31.700 0.240 0.000 0.790 250 N N -1.082 117.791 118.700 0.288 0.000 2.268 250 N HA 0.233 4.953 4.740 -0.033 0.000 0.204 250 N C 0.953 176.684 175.510 0.368 0.000 1.124 250 N CA 0.863 54.084 53.050 0.286 0.000 0.838 250 N CB 0.903 39.548 38.487 0.263 0.000 0.994 250 N HN 0.196 nan 8.380 nan 0.000 0.489 251 G N 0.331 109.335 108.800 0.340 0.000 2.334 251 G HA2 -0.002 3.938 3.960 -0.033 0.000 0.315 251 G HA3 -0.002 3.938 3.960 -0.033 0.000 0.315 251 G C -1.484 173.569 174.900 0.254 0.000 1.284 251 G CA -0.941 44.312 45.100 0.255 0.000 0.985 251 G HN 0.037 nan 8.290 nan 0.000 0.504 252 I N 0.633 121.232 120.570 0.048 0.000 2.385 252 I HA 0.548 4.699 4.170 -0.033 0.000 0.294 252 I C -0.455 175.642 176.117 -0.033 0.000 0.988 252 I CA -0.585 60.714 61.300 -0.003 0.000 1.265 252 I CB 1.320 39.195 38.000 -0.209 0.000 1.388 252 I HN 0.479 nan 8.210 nan 0.000 0.480 253 Y N 5.155 125.427 120.300 -0.047 0.000 2.562 253 Y HA 0.560 5.091 4.550 -0.031 0.000 0.343 253 Y C -0.631 175.156 175.900 -0.189 0.000 1.025 253 Y CA -0.647 57.352 58.100 -0.169 0.000 1.082 253 Y CB 2.096 40.205 38.460 -0.584 0.000 1.264 253 Y HN 0.433 nan 8.280 nan 0.000 0.478 254 Y N -1.135 119.053 120.300 -0.188 0.000 2.571 254 Y HA 0.951 5.481 4.550 -0.033 0.000 0.341 254 Y C -0.599 174.813 175.900 -0.814 0.000 1.076 254 Y CA -1.548 56.240 58.100 -0.519 0.000 1.029 254 Y CB 1.572 39.755 38.460 -0.461 0.000 1.308 254 Y HN 0.718 nan 8.280 nan 0.000 0.461 255 G N 1.027 108.833 108.800 -1.657 0.000 2.645 255 G HA2 0.676 4.617 3.960 -0.033 0.000 0.292 255 G HA3 0.676 4.617 3.960 -0.033 0.000 0.292 255 G C -2.400 171.736 174.900 -1.273 0.000 1.415 255 G CA -1.169 43.107 45.100 -1.375 0.000 0.785 255 G HN 0.577 nan 8.290 nan 0.000 0.483 256 F N 0.527 120.304 119.950 -0.287 0.000 2.576 256 F HA 0.597 5.101 4.527 -0.037 0.000 0.313 256 F C -1.965 173.862 175.800 0.046 0.000 1.078 256 F CA -1.940 56.017 58.000 -0.071 0.000 0.921 256 F CB 2.897 41.895 39.000 -0.003 0.000 1.232 256 F HN 0.250 nan 8.300 nan 0.000 0.459 257 P HA -0.000 nan 4.420 nan 0.000 0.273 257 P C -0.482 176.687 177.300 -0.218 0.000 1.250 257 P CA -0.262 62.900 63.100 0.104 0.000 0.793 257 P CB 1.125 32.851 31.700 0.044 0.000 1.011 258 S N 0.435 116.075 115.700 -0.100 0.000 2.505 258 S HA 0.326 4.776 4.470 -0.033 0.000 0.276 258 S C -0.774 173.754 174.600 -0.120 0.000 1.274 258 S CA -0.471 57.706 58.200 -0.039 0.000 1.053 258 S CB -1.149 62.081 63.200 0.051 0.000 0.919 258 S HN 0.193 nan 8.310 nan 0.000 0.490 259 F N 2.755 122.812 119.950 0.178 0.000 2.420 259 F HA 0.487 5.003 4.527 -0.018 0.000 0.342 259 F C 1.548 177.413 175.800 0.108 0.000 1.113 259 F CA -0.198 57.896 58.000 0.157 0.000 1.059 259 F CB 1.351 40.468 39.000 0.195 0.000 1.128 259 F HN 0.827 nan 8.300 nan 0.000 0.475 260 G N 2.161 111.120 108.800 0.265 0.000 2.416 260 G HA2 -0.036 3.905 3.960 -0.033 0.000 0.301 260 G HA3 -0.036 3.905 3.960 -0.033 0.000 0.301 260 G C 1.103 176.073 174.900 0.116 0.000 0.985 260 G CA 0.711 45.903 45.100 0.153 0.000 0.934 260 G HN 1.781 nan 8.290 nan 0.000 0.513 261 G N -2.371 106.498 108.800 0.115 0.000 2.155 261 G HA2 -0.201 3.739 3.960 -0.033 0.000 0.257 261 G HA3 -0.201 3.739 3.960 -0.033 0.000 0.257 261 G C 1.904 176.860 174.900 0.092 0.000 0.983 261 G CA 1.585 46.737 45.100 0.087 0.000 0.676 261 G HN 2.265 nan 8.290 nan 0.000 0.528 262 C N -0.301 119.082 119.300 0.138 0.000 2.500 262 C HA 0.560 5.000 4.460 -0.033 0.000 0.273 262 C C 1.789 176.895 174.990 0.194 0.000 1.428 262 C CA 0.204 59.309 59.018 0.144 0.000 1.766 262 C CB -1.265 26.600 27.740 0.208 0.000 1.817 262 C HN 2.458 nan 8.230 nan 0.000 0.543 263 G N 0.321 109.223 108.800 0.169 0.000 2.692 263 G HA2 -0.027 3.913 3.960 -0.033 0.000 0.686 263 G HA3 -0.027 3.913 3.960 -0.033 0.000 0.686 263 G C -0.780 174.223 174.900 0.171 0.000 1.243 263 G CA -0.214 44.979 45.100 0.156 0.000 0.782 263 G HN 1.120 nan 8.290 nan 0.000 0.625 264 L N 0.614 121.901 121.223 0.108 0.000 2.490 264 L HA 0.565 4.885 4.340 -0.033 0.000 0.274 264 L C 0.823 177.765 176.870 0.119 0.000 1.201 264 L CA -0.070 54.835 54.840 0.108 0.000 0.869 264 L CB 0.397 42.468 42.059 0.020 0.000 1.123 264 L HN 0.739 nan 8.230 nan 0.000 0.484 265 K N 5.112 125.532 120.400 0.034 0.000 2.182 265 K HA 0.584 4.884 4.320 -0.033 0.000 0.262 265 K C -1.585 175.017 176.600 0.004 0.000 0.957 265 K CA -0.777 55.372 56.287 -0.229 0.000 0.842 265 K CB 1.553 33.652 32.500 -0.668 0.000 1.099 265 K HN 0.572 nan 8.250 nan 0.000 0.438 266 L N 1.920 123.134 121.223 -0.015 0.000 2.393 266 L HA 0.749 5.070 4.340 -0.033 0.000 0.260 266 L C -1.144 175.614 176.870 -0.187 0.000 1.002 266 L CA -0.124 54.678 54.840 -0.063 0.000 0.818 266 L CB 2.418 44.544 42.059 0.112 0.000 1.369 266 L HN 0.768 nan 8.230 nan 0.000 0.412 267 G N 1.156 109.614 108.800 -0.570 0.000 2.706 267 G HA2 0.424 4.364 3.960 -0.033 0.000 0.297 267 G HA3 0.424 4.364 3.960 -0.033 0.000 0.297 267 G C -2.464 172.109 174.900 -0.545 0.000 1.403 267 G CA -0.412 44.292 45.100 -0.660 0.000 0.954 267 G HN 0.471 nan 8.290 nan 0.000 0.500 268 Y N 1.505 121.602 120.300 -0.339 0.000 2.353 268 Y HA 0.426 4.956 4.550 -0.033 0.000 0.340 268 Y C 1.081 176.913 175.900 -0.113 0.000 0.972 268 Y CA -1.001 56.816 58.100 -0.472 0.000 1.157 268 Y CB 1.342 39.578 38.460 -0.374 0.000 1.157 268 Y HN 0.751 nan 8.280 nan 0.000 0.495 269 H N 2.116 121.022 119.070 -0.274 0.000 2.384 269 H HA -0.032 4.505 4.556 -0.032 0.000 0.300 269 H C 1.870 176.991 175.328 -0.346 0.000 1.057 269 H CA 2.345 58.337 56.048 -0.093 0.000 1.370 269 H CB 0.364 30.105 29.762 -0.034 0.000 1.417 269 H HN 0.699 nan 8.280 nan 0.000 0.527 270 T N -2.139 112.051 114.554 -0.607 0.000 2.995 270 T HA -0.064 4.266 4.350 -0.033 0.000 0.269 270 T C 0.430 174.835 174.700 -0.492 0.000 1.091 270 T CA 0.410 62.191 62.100 -0.532 0.000 1.128 270 T CB -0.255 68.399 68.868 -0.358 0.000 0.891 270 T HN 0.160 nan 8.240 nan 0.000 0.492 271 F N 0.941 120.374 119.950 -0.861 0.000 2.551 271 F HA 0.706 5.212 4.527 -0.034 0.000 0.316 271 F C -0.254 175.323 175.800 -0.373 0.000 1.089 271 F CA -0.968 56.733 58.000 -0.498 0.000 0.915 271 F CB 1.884 40.720 39.000 -0.274 0.000 1.186 271 F HN 0.221 nan 8.300 nan 0.000 0.456 272 G N 3.829 111.713 108.800 -1.526 0.000 2.732 272 G HA2 0.450 4.390 3.960 -0.033 0.000 0.296 272 G HA3 0.450 4.390 3.960 -0.033 0.000 0.296 272 G C -2.156 172.198 174.900 -0.910 0.000 1.448 272 G CA -0.929 43.455 45.100 -1.193 0.000 0.911 272 G HN 0.594 nan 8.290 nan 0.000 0.528 273 Q N 1.026 120.417 119.800 -0.681 0.000 2.332 273 Q HA 0.307 4.627 4.340 -0.033 0.000 0.263 273 Q C 0.185 176.055 176.000 -0.216 0.000 0.979 273 Q CA 0.217 55.806 55.803 -0.358 0.000 0.885 273 Q CB 1.082 29.578 28.738 -0.405 0.000 1.218 273 Q HN 0.410 nan 8.270 nan 0.000 0.405 274 K N 2.926 123.206 120.400 -0.200 0.000 2.383 274 K HA 0.281 4.581 4.320 -0.033 0.000 0.286 274 K C -0.295 176.160 176.600 -0.241 0.000 1.051 274 K CA -0.064 56.004 56.287 -0.366 0.000 0.974 274 K CB 0.014 32.324 32.500 -0.317 0.000 0.968 274 K HN 0.505 nan 8.250 nan 0.000 0.475 275 I N -1.482 118.935 120.570 -0.254 0.000 0.000 275 I HA 0.430 4.580 4.170 -0.033 0.000 0.000 275 I C -1.056 174.958 176.117 -0.171 0.000 0.000 275 I CA -1.183 60.021 61.300 -0.161 0.000 0.000 275 I CB 1.641 39.571 38.000 -0.118 0.000 0.000 275 I HN 0.343 nan 8.210 nan 0.000 0.000 276 D N 1.620 121.943 120.400 -0.128 0.000 2.256 276 D HA 0.513 5.133 4.640 -0.033 0.000 0.240 276 D C -1.846 174.344 176.300 -0.185 0.000 1.062 276 D CA -2.158 51.758 54.000 -0.139 0.000 0.832 276 D CB 2.011 42.767 40.800 -0.073 0.000 1.135 276 D HN 0.402 nan 8.370 nan 0.000 0.484 277 P HA -0.174 nan 4.420 nan 0.000 0.217 277 P C 0.322 177.494 177.300 -0.213 0.000 1.148 277 P CA 1.074 63.836 63.100 -0.564 0.000 0.828 277 P CB 0.364 31.223 31.700 -1.402 0.000 0.783 278 D N -0.699 119.694 120.400 -0.011 0.000 2.277 278 D HA -0.045 4.575 4.640 -0.033 0.000 0.208 278 D C 1.684 178.057 176.300 0.120 0.000 0.962 278 D CA 1.676 55.795 54.000 0.200 0.000 0.865 278 D CB -0.171 40.758 40.800 0.215 0.000 0.939 278 D HN 0.359 nan 8.370 nan 0.000 0.510 279 T N -1.948 112.634 114.554 0.046 0.000 3.040 279 T HA 0.183 4.513 4.350 -0.033 0.000 0.266 279 T C 1.019 175.735 174.700 0.026 0.000 1.005 279 T CA -0.475 61.649 62.100 0.039 0.000 0.906 279 T CB 0.193 69.077 68.868 0.027 0.000 1.082 279 T HN 0.046 nan 8.240 nan 0.000 0.531 280 I N 2.676 123.249 120.570 0.005 0.000 2.919 280 I HA 0.016 4.166 4.170 -0.033 0.000 0.303 280 I C 0.156 176.297 176.117 0.039 0.000 1.221 280 I CA 0.200 61.506 61.300 0.011 0.000 1.444 280 I CB 0.377 38.363 38.000 -0.024 0.000 1.331 280 I HN 0.284 nan 8.210 nan 0.000 0.572 281 N N 6.542 125.278 118.700 0.061 0.000 2.406 281 N HA 0.202 4.922 4.740 -0.033 0.000 0.251 281 N C 0.122 175.670 175.510 0.062 0.000 1.069 281 N CA -0.645 52.432 53.050 0.044 0.000 0.947 281 N CB 0.495 38.987 38.487 0.009 0.000 1.111 281 N HN 0.578 nan 8.380 nan 0.000 0.497 282 R N 2.033 122.563 120.500 0.051 0.000 2.449 282 R HA 0.022 4.342 4.340 -0.033 0.000 0.262 282 R C -0.274 176.076 176.300 0.083 0.000 1.006 282 R CA 0.151 56.293 56.100 0.071 0.000 1.104 282 R CB 0.045 30.374 30.300 0.049 0.000 1.206 282 R HN 0.617 nan 8.270 nan 0.000 0.538 283 E N 1.327 121.566 120.200 0.065 0.000 2.109 283 E HA 0.053 4.383 4.350 -0.033 0.000 0.278 283 E C -1.042 175.627 176.600 0.114 0.000 0.954 283 E CA -0.643 55.804 56.400 0.078 0.000 0.779 283 E CB 0.581 30.297 29.700 0.027 0.000 1.093 283 E HN -0.026 nan 8.360 nan 0.000 0.401 284 F N 4.100 124.075 119.950 0.042 0.000 2.578 284 F HA 0.273 4.781 4.527 -0.031 0.000 0.376 284 F C 1.331 177.163 175.800 0.054 0.000 1.085 284 F CA 1.868 59.906 58.000 0.063 0.000 1.260 284 F CB 0.657 39.690 39.000 0.055 0.000 1.095 284 F HN 0.736 nan 8.300 nan 0.000 0.573 285 G N 3.279 111.768 108.800 -0.517 0.000 2.213 285 G HA2 -0.312 3.629 3.960 -0.033 0.000 0.236 285 G HA3 -0.312 3.629 3.960 -0.033 0.000 0.236 285 G C 0.886 175.706 174.900 -0.133 0.000 0.991 285 G CA 0.473 45.420 45.100 -0.255 0.000 0.629 285 G HN 1.520 nan 8.290 nan 0.000 0.517 286 V N -2.449 117.368 119.914 -0.161 0.000 2.660 286 V HA 0.133 4.233 4.120 -0.033 0.000 0.257 286 V C 1.236 177.114 176.094 -0.361 0.000 1.088 286 V CA 1.501 63.637 62.300 -0.274 0.000 1.106 286 V CB -0.899 30.680 31.823 -0.407 0.000 0.686 286 V HN 0.520 nan 8.190 nan 0.000 0.481 287 Y N 0.493 120.743 120.300 -0.084 0.000 2.446 287 Y HA 0.560 5.090 4.550 -0.034 0.000 0.338 287 Y C -1.238 174.628 175.900 -0.056 0.000 1.055 287 Y CA -2.366 55.706 58.100 -0.047 0.000 1.101 287 Y CB 1.510 39.954 38.460 -0.026 0.000 1.221 287 Y HN -0.153 nan 8.280 nan 0.000 0.460 288 P HA -0.109 nan 4.420 nan 0.000 0.219 288 P C 0.307 177.656 177.300 0.081 0.000 1.150 288 P CA 1.440 64.590 63.100 0.083 0.000 0.814 288 P CB 0.494 32.237 31.700 0.072 0.000 0.787 289 E N 0.420 120.686 120.200 0.110 0.000 2.118 289 E HA -0.185 4.145 4.350 -0.033 0.000 0.195 289 E C 1.772 178.430 176.600 0.097 0.000 0.992 289 E CA 1.269 57.735 56.400 0.110 0.000 0.804 289 E CB -0.877 28.925 29.700 0.170 0.000 0.741 289 E HN 0.217 nan 8.360 nan 0.000 0.458 290 D N 0.491 120.902 120.400 0.017 0.000 2.192 290 D HA -0.256 4.364 4.640 -0.033 0.000 0.189 290 D C 1.852 178.143 176.300 -0.015 0.000 1.007 290 D CA 1.751 55.649 54.000 -0.170 0.000 0.859 290 D CB -0.144 40.261 40.800 -0.658 0.000 0.936 290 D HN 0.354 nan 8.370 nan 0.000 0.447 291 E N -0.369 119.869 120.200 0.063 0.000 2.201 291 E HA -0.057 4.274 4.350 -0.033 0.000 0.193 291 E C 1.982 178.731 176.600 0.250 0.000 0.957 291 E CA 0.656 57.258 56.400 0.337 0.000 0.858 291 E CB 0.199 30.135 29.700 0.393 0.000 0.816 291 E HN 0.230 nan 8.360 nan 0.000 0.475 292 S N 0.509 116.297 115.700 0.147 0.000 2.382 292 S HA -0.175 4.275 4.470 -0.033 0.000 0.228 292 S C 1.632 176.279 174.600 0.078 0.000 1.027 292 S CA 1.496 59.755 58.200 0.098 0.000 0.991 292 S CB -0.677 62.561 63.200 0.064 0.000 0.823 292 S HN 0.307 nan 8.310 nan 0.000 0.469 293 N N 1.447 120.193 118.700 0.078 0.000 2.166 293 N HA 0.064 4.784 4.740 -0.033 0.000 0.186 293 N C 1.693 177.278 175.510 0.125 0.000 1.019 293 N CA 1.395 54.449 53.050 0.007 0.000 0.856 293 N CB -0.360 38.071 38.487 -0.094 0.000 0.993 293 N HN 0.397 nan 8.380 nan 0.000 0.426 294 L N 0.371 121.712 121.223 0.197 0.000 2.156 294 L HA -0.028 4.292 4.340 -0.033 0.000 0.208 294 L C 2.204 179.078 176.870 0.007 0.000 1.095 294 L CA 0.827 55.788 54.840 0.201 0.000 0.770 294 L CB -0.239 42.016 42.059 0.328 0.000 0.914 294 L HN 0.120 nan 8.230 nan 0.000 0.439 295 R N 0.118 120.607 120.500 -0.018 0.000 2.153 295 R HA 0.031 4.351 4.340 -0.033 0.000 0.218 295 R C 2.450 178.707 176.300 -0.072 0.000 1.072 295 R CA 0.887 56.917 56.100 -0.116 0.000 0.990 295 R CB -0.239 30.030 30.300 -0.052 0.000 0.889 295 R HN 0.300 nan 8.270 nan 0.000 0.452 296 A N 1.036 123.847 122.820 -0.016 0.000 1.908 296 A HA -0.214 4.086 4.320 -0.033 0.000 0.218 296 A C 1.902 179.459 177.584 -0.046 0.000 1.181 296 A CA 1.240 53.262 52.037 -0.025 0.000 0.627 296 A CB -0.555 18.451 19.000 0.010 0.000 0.818 296 A HN 0.375 nan 8.150 nan 0.000 0.445 297 F N 0.410 120.226 119.950 -0.224 0.000 2.128 297 F HA -0.045 4.461 4.527 -0.036 0.000 0.295 297 F C 1.920 177.629 175.800 -0.153 0.000 1.100 297 F CA 1.533 59.367 58.000 -0.277 0.000 1.260 297 F CB -0.256 38.252 39.000 -0.820 0.000 1.009 297 F HN 0.130 nan 8.300 nan 0.000 0.476 298 L N 0.812 122.005 121.223 -0.050 0.000 1.989 298 L HA -0.260 4.060 4.340 -0.033 0.000 0.211 298 L C 2.621 179.319 176.870 -0.285 0.000 1.071 298 L CA 2.158 56.885 54.840 -0.190 0.000 0.749 298 L CB -1.249 40.652 42.059 -0.264 0.000 0.890 298 L HN 0.332 nan 8.230 nan 0.000 0.431 299 E N 0.122 120.175 120.200 -0.245 0.000 2.267 299 E HA -0.292 4.038 4.350 -0.033 0.000 0.197 299 E C 1.855 178.275 176.600 -0.299 0.000 0.998 299 E CA 1.563 57.827 56.400 -0.227 0.000 0.830 299 E CB -0.116 29.482 29.700 -0.170 0.000 0.751 299 E HN 0.496 nan 8.360 nan 0.000 0.491 300 E N 0.084 120.025 120.200 -0.432 0.000 2.132 300 E HA -0.036 4.294 4.350 -0.033 0.000 0.193 300 E C 1.134 177.199 176.600 -0.891 0.000 0.951 300 E CA 0.858 56.860 56.400 -0.664 0.000 0.843 300 E CB -0.119 29.097 29.700 -0.808 0.000 0.807 300 E HN 0.404 nan 8.360 nan 0.000 0.467 301 Y N -0.749 119.182 120.300 -0.615 0.000 2.524 301 Y HA 0.401 4.929 4.550 -0.037 0.000 0.270 301 Y C 0.609 176.294 175.900 -0.359 0.000 1.094 301 Y CA 0.371 58.111 58.100 -0.599 0.000 1.276 301 Y CB 0.615 38.492 38.460 -0.971 0.000 1.130 301 Y HN -0.070 nan 8.280 nan 0.000 0.536 302 M N 1.384 120.861 119.600 -0.205 0.000 3.093 302 M HA 0.231 4.691 4.480 -0.033 0.000 0.336 302 M C -2.239 173.991 176.300 -0.118 0.000 1.637 302 M CA -1.145 54.154 55.300 -0.002 0.000 0.543 302 M CB 1.638 34.292 32.600 0.090 0.000 1.571 302 M HN -0.202 nan 8.290 nan 0.000 0.431 303 P HA -0.117 nan 4.420 nan 0.000 0.221 303 P C 1.176 178.420 177.300 -0.092 0.000 1.145 303 P CA 1.443 64.470 63.100 -0.121 0.000 0.795 303 P CB 0.161 31.797 31.700 -0.108 0.000 0.775 304 G N -0.379 108.422 108.800 0.003 0.000 2.920 304 G HA2 0.167 4.108 3.960 -0.033 0.000 0.208 304 G HA3 0.167 4.108 3.960 -0.033 0.000 0.208 304 G C 1.108 175.830 174.900 -0.296 0.000 1.159 304 G CA 0.469 45.597 45.100 0.046 0.000 0.784 304 G HN 0.416 nan 8.290 nan 0.000 0.535 305 A N 0.066 122.510 122.820 -0.626 0.000 2.676 305 A HA 0.373 4.673 4.320 -0.033 0.000 0.297 305 A C 0.725 178.111 177.584 -0.330 0.000 1.132 305 A CA -0.469 51.179 52.037 -0.648 0.000 0.972 305 A CB -0.365 17.991 19.000 -1.073 0.000 1.197 305 A HN 0.307 nan 8.150 nan 0.000 0.524 306 N N 0.168 118.729 118.700 -0.232 0.000 2.273 306 N HA 0.169 4.889 4.740 -0.033 0.000 0.231 306 N C 0.957 176.443 175.510 -0.040 0.000 1.134 306 N CA 0.183 53.109 53.050 -0.207 0.000 0.856 306 N CB 0.231 38.604 38.487 -0.191 0.000 1.068 306 N HN 0.477 nan 8.380 nan 0.000 0.510 307 G N 0.438 109.259 108.800 0.035 0.000 2.447 307 G HA2 -0.087 3.853 3.960 -0.033 0.000 0.269 307 G HA3 -0.087 3.853 3.960 -0.033 0.000 0.269 307 G C -0.175 174.838 174.900 0.188 0.000 1.455 307 G CA -0.327 44.827 45.100 0.089 0.000 1.061 307 G HN 0.401 nan 8.290 nan 0.000 0.545 308 E N -0.971 119.303 120.200 0.124 0.000 2.392 308 E HA 0.102 4.432 4.350 -0.033 0.000 0.264 308 E C -0.312 176.333 176.600 0.076 0.000 1.024 308 E CA -0.669 55.793 56.400 0.103 0.000 0.903 308 E CB 0.585 30.312 29.700 0.044 0.000 0.963 308 E HN 0.208 nan 8.360 nan 0.000 0.432 309 L N 5.282 126.509 121.223 0.006 0.000 2.530 309 L HA 0.035 4.355 4.340 -0.033 0.000 0.273 309 L C 0.589 177.323 176.870 -0.227 0.000 1.141 309 L CA 0.798 55.471 54.840 -0.279 0.000 0.905 309 L CB 0.273 42.188 42.059 -0.239 0.000 1.202 309 L HN 0.592 nan 8.230 nan 0.000 0.473 310 K N 4.164 124.419 120.400 -0.241 0.000 2.305 310 K HA 0.124 4.424 4.320 -0.033 0.000 0.199 310 K C 0.354 176.806 176.600 -0.247 0.000 1.047 310 K CA 0.407 56.589 56.287 -0.175 0.000 0.976 310 K CB 0.266 32.700 32.500 -0.110 0.000 0.765 310 K HN 0.603 nan 8.250 nan 0.000 0.474 311 R N -0.585 119.722 120.500 -0.321 0.000 2.664 311 R HA 0.286 4.606 4.340 -0.033 0.000 0.260 311 R C -1.768 174.299 176.300 -0.389 0.000 1.062 311 R CA -0.525 55.351 56.100 -0.374 0.000 0.902 311 R CB 1.388 31.320 30.300 -0.613 0.000 1.258 311 R HN 0.127 nan 8.270 nan 0.000 0.465 312 G N 0.722 109.268 108.800 -0.424 0.000 2.605 312 G HA2 0.830 4.771 3.960 -0.033 0.000 0.296 312 G HA3 0.830 4.771 3.960 -0.033 0.000 0.296 312 G C -1.643 173.207 174.900 -0.083 0.000 1.304 312 G CA -0.255 44.475 45.100 -0.617 0.000 0.941 312 G HN 0.721 nan 8.290 nan 0.000 0.475 313 A N -0.430 122.469 122.820 0.131 0.000 2.594 313 A HA 0.766 5.066 4.320 -0.033 0.000 0.295 313 A C -1.544 176.207 177.584 0.279 0.000 1.071 313 A CA -0.498 51.669 52.037 0.217 0.000 0.685 313 A CB 1.926 21.042 19.000 0.192 0.000 1.285 313 A HN 1.322 nan 8.150 nan 0.000 0.405 314 V N 0.738 120.809 119.914 0.261 0.000 2.531 314 V HA 0.630 4.730 4.120 -0.033 0.000 0.301 314 V C -0.103 176.128 176.094 0.229 0.000 1.034 314 V CA -0.379 62.045 62.300 0.207 0.000 0.865 314 V CB 0.970 32.898 31.823 0.174 0.000 0.995 314 V HN 1.469 nan 8.190 nan 0.000 0.424 315 C N 6.193 125.546 119.300 0.089 0.000 3.213 315 C HA 0.858 5.298 4.460 -0.033 0.000 0.319 315 C C -0.849 174.153 174.990 0.019 0.000 1.386 315 C CA -0.694 58.363 59.018 0.064 0.000 1.494 315 C CB 1.990 29.612 27.740 -0.197 0.000 1.905 315 C HN 0.873 nan 8.230 nan 0.000 0.456 316 M N 2.636 122.275 119.600 0.066 0.000 2.465 316 M HA 0.514 4.975 4.480 -0.033 0.000 0.316 316 M C -1.580 174.859 176.300 0.232 0.000 1.121 316 M CA -0.356 54.977 55.300 0.055 0.000 0.934 316 M CB 1.935 34.542 32.600 0.012 0.000 1.692 316 M HN 0.609 nan 8.290 nan 0.000 0.444 317 Y N 0.390 120.729 120.300 0.065 0.000 2.420 317 Y HA 0.550 5.080 4.550 -0.034 0.000 0.334 317 Y C 0.107 176.083 175.900 0.127 0.000 1.094 317 Y CA -1.538 56.617 58.100 0.091 0.000 1.126 317 Y CB 2.093 40.577 38.460 0.039 0.000 1.217 317 Y HN 0.489 nan 8.280 nan 0.000 0.462 318 T N 4.173 118.897 114.554 0.284 0.000 2.934 318 T HA 0.346 4.676 4.350 -0.033 0.000 0.328 318 T C -0.387 174.417 174.700 0.173 0.000 1.068 318 T CA -0.912 61.302 62.100 0.190 0.000 1.018 318 T CB 0.239 69.183 68.868 0.127 0.000 1.009 318 T HN 0.323 nan 8.240 nan 0.000 0.471 319 K N 2.352 122.882 120.400 0.217 0.000 2.143 319 K HA 0.586 4.886 4.320 -0.033 0.000 0.272 319 K C 0.861 177.528 176.600 0.110 0.000 1.001 319 K CA -0.752 55.635 56.287 0.168 0.000 0.915 319 K CB 1.058 33.681 32.500 0.205 0.000 1.047 319 K HN 0.601 nan 8.250 nan 0.000 0.458 320 T N -1.271 113.332 114.554 0.081 0.000 2.884 320 T HA 0.267 4.597 4.350 -0.033 0.000 0.277 320 T C 1.470 176.201 174.700 0.052 0.000 0.976 320 T CA -0.877 61.257 62.100 0.056 0.000 0.956 320 T CB 0.502 69.404 68.868 0.057 0.000 1.113 320 T HN 0.410 nan 8.240 nan 0.000 0.554 321 L N 0.555 121.802 121.223 0.040 0.000 2.093 321 L HA 0.005 4.325 4.340 -0.033 0.000 0.208 321 L C 2.017 178.893 176.870 0.010 0.000 1.085 321 L CA 1.559 56.417 54.840 0.029 0.000 0.755 321 L CB -0.560 41.514 42.059 0.026 0.000 0.904 321 L HN 0.806 nan 8.230 nan 0.000 0.435 322 D N -1.432 118.975 120.400 0.011 0.000 2.339 322 D HA -0.073 4.547 4.640 -0.033 0.000 0.217 322 D C 0.405 176.595 176.300 -0.183 0.000 1.050 322 D CA -0.109 53.869 54.000 -0.037 0.000 0.856 322 D CB -0.127 40.710 40.800 0.062 0.000 0.922 322 D HN 0.240 nan 8.370 nan 0.000 0.518 323 E N -0.449 119.704 120.200 -0.079 0.000 2.791 323 E HA -0.208 4.122 4.350 -0.033 0.000 0.271 323 E C -0.525 176.068 176.600 -0.013 0.000 1.044 323 E CA 0.543 56.914 56.400 -0.048 0.000 0.814 323 E CB -1.173 28.460 29.700 -0.111 0.000 1.400 323 E HN 0.550 nan 8.360 nan 0.000 0.423 324 H N -0.923 118.271 119.070 0.208 0.000 2.616 324 H HA 0.334 4.871 4.556 -0.033 0.000 0.353 324 H C 0.698 176.166 175.328 0.234 0.000 1.170 324 H CA -0.689 55.505 56.048 0.242 0.000 1.212 324 H CB 0.576 30.454 29.762 0.193 0.000 1.653 324 H HN -0.127 nan 8.280 nan 0.000 0.537 325 F N 0.584 120.656 119.950 0.204 0.000 2.472 325 F HA 0.167 4.673 4.527 -0.034 0.000 0.312 325 F C 1.014 176.679 175.800 -0.226 0.000 1.256 325 F CA -0.297 57.458 58.000 -0.407 0.000 1.275 325 F CB -0.015 38.373 39.000 -1.019 0.000 1.228 325 F HN 0.229 nan 8.300 nan 0.000 0.567 326 I N 2.386 122.823 120.570 -0.222 0.000 2.439 326 I HA 0.361 4.512 4.170 -0.033 0.000 0.283 326 I C -0.991 175.049 176.117 -0.129 0.000 1.023 326 I CA -0.093 61.152 61.300 -0.091 0.000 1.100 326 I CB 1.288 39.231 38.000 -0.096 0.000 1.238 326 I HN 0.288 nan 8.210 nan 0.000 0.445 327 I N 5.721 126.283 120.570 -0.013 0.000 2.497 327 I HA 0.486 4.636 4.170 -0.033 0.000 0.284 327 I C -1.187 174.956 176.117 0.043 0.000 1.060 327 I CA -0.212 61.090 61.300 0.004 0.000 1.071 327 I CB 1.675 39.662 38.000 -0.022 0.000 1.216 327 I HN 0.474 nan 8.210 nan 0.000 0.442 328 D N 4.534 124.947 120.400 0.023 0.000 2.808 328 D HA 0.420 5.041 4.640 -0.033 0.000 0.294 328 D C -1.257 175.057 176.300 0.022 0.000 1.278 328 D CA -0.415 53.599 54.000 0.023 0.000 0.756 328 D CB 1.811 42.620 40.800 0.014 0.000 1.271 328 D HN 0.199 nan 8.370 nan 0.000 0.425 329 L N 1.327 122.567 121.223 0.029 0.000 2.439 329 L HA 0.244 4.565 4.340 -0.033 0.000 0.261 329 L C 0.840 177.752 176.870 0.070 0.000 1.153 329 L CA -0.616 54.256 54.840 0.053 0.000 0.808 329 L CB 0.627 42.716 42.059 0.050 0.000 1.126 329 L HN 0.443 nan 8.230 nan 0.000 0.460 330 H N 4.288 123.360 119.070 0.004 0.000 2.886 330 H HA 0.057 4.593 4.556 -0.033 0.000 0.329 330 H C -1.747 173.559 175.328 -0.036 0.000 1.044 330 H CA -1.594 54.452 56.048 -0.004 0.000 1.456 330 H CB 1.528 31.318 29.762 0.046 0.000 1.464 330 H HN 0.328 nan 8.280 nan 0.000 0.573 331 P HA -0.136 nan 4.420 nan 0.000 0.221 331 P C 0.265 177.595 177.300 0.051 0.000 1.145 331 P CA 1.373 64.468 63.100 -0.009 0.000 0.795 331 P CB 0.421 32.060 31.700 -0.103 0.000 0.775 332 E N -2.091 118.219 120.200 0.183 0.000 2.447 332 E HA 0.053 4.384 4.350 -0.033 0.000 0.204 332 E C 0.186 176.475 176.600 -0.518 0.000 0.977 332 E CA 0.047 56.304 56.400 -0.239 0.000 0.950 332 E CB 0.178 29.602 29.700 -0.460 0.000 0.975 332 E HN 0.454 nan 8.360 nan 0.000 0.496 333 H N 0.221 119.307 119.070 0.026 0.000 2.727 333 H HA 0.140 4.676 4.556 -0.033 0.000 0.330 333 H C 0.542 175.872 175.328 0.003 0.000 0.986 333 H CA -0.411 55.591 56.048 -0.077 0.000 1.251 333 H CB 1.811 31.415 29.762 -0.262 0.000 1.493 333 H HN 0.007 nan 8.280 nan 0.000 0.515 334 S N 1.842 117.604 115.700 0.103 0.000 2.561 334 S HA -0.141 4.310 4.470 -0.033 0.000 0.225 334 S C 0.978 175.617 174.600 0.065 0.000 0.977 334 S CA 0.407 58.651 58.200 0.073 0.000 0.926 334 S CB -0.142 63.087 63.200 0.048 0.000 0.769 334 S HN 0.610 nan 8.310 nan 0.000 0.533 335 N N 1.063 119.804 118.700 0.068 0.000 2.276 335 N HA 0.157 4.877 4.740 -0.033 0.000 0.212 335 N C -0.499 175.029 175.510 0.029 0.000 1.127 335 N CA -0.224 52.850 53.050 0.041 0.000 0.834 335 N CB 0.203 38.709 38.487 0.032 0.000 1.014 335 N HN 0.318 nan 8.380 nan 0.000 0.491 336 V N 0.547 120.491 119.914 0.051 0.000 2.531 336 V HA 0.428 4.528 4.120 -0.033 0.000 0.301 336 V C -0.558 175.575 176.094 0.065 0.000 1.034 336 V CA -0.959 61.363 62.300 0.037 0.000 0.865 336 V CB 2.163 33.996 31.823 0.016 0.000 0.995 336 V HN -0.082 nan 8.190 nan 0.000 0.424 337 V N 5.541 125.474 119.914 0.032 0.000 2.417 337 V HA 0.550 4.650 4.120 -0.033 0.000 0.291 337 V C -0.347 175.758 176.094 0.019 0.000 1.024 337 V CA -0.586 61.731 62.300 0.029 0.000 0.861 337 V CB 1.824 33.655 31.823 0.013 0.000 0.985 337 V HN 0.588 nan 8.190 nan 0.000 0.436 338 I N 3.544 124.125 120.570 0.019 0.000 2.412 338 I HA 0.774 4.924 4.170 -0.033 0.000 0.296 338 I C 0.302 176.430 176.117 0.019 0.000 0.987 338 I CA -0.617 60.688 61.300 0.009 0.000 1.180 338 I CB 1.576 39.568 38.000 -0.015 0.000 1.340 338 I HN 0.744 nan 8.210 nan 0.000 0.455 339 A N 4.939 127.790 122.820 0.051 0.000 2.569 339 A HA 0.876 5.177 4.320 -0.033 0.000 0.282 339 A C -0.537 177.144 177.584 0.163 0.000 1.165 339 A CA -0.297 51.819 52.037 0.130 0.000 0.747 339 A CB 1.119 20.230 19.000 0.186 0.000 1.215 339 A HN 0.944 nan 8.150 nan 0.000 0.431 340 A N 0.789 123.543 122.820 -0.110 0.000 2.588 340 A HA 0.864 5.165 4.320 -0.033 0.000 0.290 340 A C 0.669 177.956 177.584 -0.496 0.000 1.136 340 A CA -0.038 51.914 52.037 -0.141 0.000 0.681 340 A CB 0.342 19.324 19.000 -0.030 0.000 1.282 340 A HN 2.591 nan 8.150 nan 0.000 0.421 341 G N -1.019 107.646 108.800 -0.226 0.000 2.350 341 G HA2 -0.199 3.741 3.960 -0.033 0.000 0.298 341 G HA3 -0.199 3.741 3.960 -0.033 0.000 0.298 341 G C 0.054 174.775 174.900 -0.299 0.000 1.037 341 G CA 0.688 45.685 45.100 -0.172 0.000 1.074 341 G HN 0.984 nan 8.290 nan 0.000 0.511 342 F N 0.850 120.758 119.950 -0.069 0.000 2.816 342 F HA 0.172 4.679 4.527 -0.033 0.000 0.302 342 F C 1.959 177.763 175.800 0.006 0.000 1.178 342 F CA 0.602 58.441 58.000 -0.268 0.000 1.421 342 F CB 0.065 38.722 39.000 -0.572 0.000 1.114 342 F HN 0.380 nan 8.300 nan 0.000 0.573 343 S N 0.532 116.331 115.700 0.165 0.000 3.367 343 S HA -0.199 4.252 4.470 -0.033 0.000 0.375 343 S C 1.617 176.227 174.600 0.017 0.000 0.962 343 S CA 0.638 58.937 58.200 0.164 0.000 1.229 343 S CB -1.885 61.458 63.200 0.238 0.000 0.905 343 S HN 1.033 nan 8.310 nan 0.000 0.482 344 G N 0.730 109.391 108.800 -0.231 0.000 2.162 344 G HA2 -0.333 3.608 3.960 -0.033 0.000 0.260 344 G HA3 -0.333 3.608 3.960 -0.033 0.000 0.260 344 G C -0.056 174.734 174.900 -0.184 0.000 0.976 344 G CA 1.013 45.587 45.100 -0.878 0.000 0.655 344 G HN 1.557 nan 8.290 nan 0.000 0.533 345 H N -3.981 115.118 119.070 0.048 0.000 2.904 345 H HA 0.526 5.062 4.556 -0.033 0.000 0.242 345 H C 1.572 177.200 175.328 0.500 0.000 1.193 345 H CA 0.435 56.628 56.048 0.240 0.000 0.946 345 H CB 0.192 30.151 29.762 0.329 0.000 2.135 345 H HN 0.315 nan 8.280 nan 0.000 0.652 346 G N -0.124 108.766 108.800 0.151 0.000 2.838 346 G HA2 -0.104 3.837 3.960 -0.033 0.000 0.210 346 G HA3 -0.104 3.837 3.960 -0.033 0.000 0.210 346 G C 0.918 175.776 174.900 -0.069 0.000 1.153 346 G CA -0.057 45.028 45.100 -0.026 0.000 0.778 346 G HN 0.361 nan 8.290 nan 0.000 0.539 347 F N 2.762 122.686 119.950 -0.044 0.000 2.134 347 F HA -0.094 4.414 4.527 -0.033 0.000 0.299 347 F C 2.856 178.681 175.800 0.041 0.000 1.097 347 F CA 1.974 59.955 58.000 -0.033 0.000 1.264 347 F CB 0.107 39.079 39.000 -0.048 0.000 1.001 347 F HN 0.224 nan 8.300 nan 0.000 0.479 348 K N -0.741 119.669 120.400 0.016 0.000 2.113 348 K HA -0.240 4.060 4.320 -0.033 0.000 0.208 348 K C 1.659 178.227 176.600 -0.054 0.000 1.047 348 K CA 2.178 58.431 56.287 -0.055 0.000 0.928 348 K CB -1.172 31.159 32.500 -0.282 0.000 0.716 348 K HN 0.285 nan 8.250 nan 0.000 0.446 349 F N 2.439 122.413 119.950 0.039 0.000 2.780 349 F HA 0.047 4.556 4.527 -0.031 0.000 0.299 349 F C 2.497 178.145 175.800 -0.252 0.000 1.146 349 F CA 0.595 58.553 58.000 -0.070 0.000 1.428 349 F CB -0.122 38.867 39.000 -0.019 0.000 1.115 349 F HN 0.172 nan 8.300 nan 0.000 0.583 350 S N -0.145 115.440 115.700 -0.192 0.000 2.383 350 S HA -0.247 4.203 4.470 -0.033 0.000 0.229 350 S C 2.215 176.590 174.600 -0.374 0.000 1.030 350 S CA 1.478 59.457 58.200 -0.369 0.000 1.002 350 S CB -1.108 61.734 63.200 -0.596 0.000 0.829 350 S HN 0.435 nan 8.310 nan 0.000 0.467 351 S N 1.935 117.266 115.700 -0.615 0.000 2.368 351 S HA 0.081 4.531 4.470 -0.033 0.000 0.224 351 S C 2.117 176.439 174.600 -0.464 0.000 1.029 351 S CA 0.854 58.594 58.200 -0.766 0.000 0.988 351 S CB -1.543 60.720 63.200 -1.562 0.000 0.838 351 S HN 0.676 nan 8.310 nan 0.000 0.462 352 G N 1.559 110.131 108.800 -0.379 0.000 2.402 352 G HA2 -0.090 3.850 3.960 -0.033 0.000 0.216 352 G HA3 -0.090 3.850 3.960 -0.033 0.000 0.216 352 G C 1.435 176.142 174.900 -0.321 0.000 1.162 352 G CA 0.889 45.817 45.100 -0.286 0.000 0.777 352 G HN 0.464 nan 8.290 nan 0.000 0.539 353 V N 1.684 121.435 119.914 -0.272 0.000 2.469 353 V HA -0.089 4.011 4.120 -0.033 0.000 0.251 353 V C 3.086 179.036 176.094 -0.240 0.000 1.064 353 V CA 1.846 63.992 62.300 -0.256 0.000 1.066 353 V CB -0.959 30.691 31.823 -0.288 0.000 0.667 353 V HN 0.437 nan 8.190 nan 0.000 0.461 354 G N -0.594 108.044 108.800 -0.269 0.000 2.418 354 G HA2 -0.286 3.654 3.960 -0.033 0.000 0.217 354 G HA3 -0.286 3.654 3.960 -0.033 0.000 0.217 354 G C 1.527 176.313 174.900 -0.190 0.000 1.158 354 G CA 0.942 45.894 45.100 -0.247 0.000 0.771 354 G HN 0.578 nan 8.290 nan 0.000 0.545 355 E N -0.132 119.956 120.200 -0.186 0.000 2.047 355 E HA -0.090 4.240 4.350 -0.033 0.000 0.191 355 E C 2.661 179.202 176.600 -0.097 0.000 0.987 355 E CA 1.014 57.345 56.400 -0.114 0.000 0.799 355 E CB -0.105 29.554 29.700 -0.069 0.000 0.752 355 E HN 0.205 nan 8.360 nan 0.000 0.449 356 V N 1.474 121.281 119.914 -0.179 0.000 2.287 356 V HA -0.290 3.810 4.120 -0.033 0.000 0.248 356 V C 2.453 178.509 176.094 -0.064 0.000 1.053 356 V CA 1.674 63.904 62.300 -0.117 0.000 1.027 356 V CB -0.468 31.248 31.823 -0.178 0.000 0.646 356 V HN 0.360 nan 8.190 nan 0.000 0.447 357 L N 0.696 121.866 121.223 -0.087 0.000 2.046 357 L HA -0.152 4.168 4.340 -0.033 0.000 0.208 357 L C 2.703 179.542 176.870 -0.052 0.000 1.077 357 L CA 1.875 56.678 54.840 -0.062 0.000 0.747 357 L CB -0.835 41.178 42.059 -0.076 0.000 0.896 357 L HN 0.566 nan 8.230 nan 0.000 0.432 358 S N -0.876 114.784 115.700 -0.067 0.000 2.402 358 S HA -0.195 4.255 4.470 -0.033 0.000 0.229 358 S C 1.868 176.448 174.600 -0.034 0.000 1.021 358 S CA 0.715 58.880 58.200 -0.057 0.000 0.974 358 S CB -0.271 62.882 63.200 -0.079 0.000 0.800 358 S HN 0.464 nan 8.310 nan 0.000 0.484 359 Q N 0.869 120.656 119.800 -0.022 0.000 2.046 359 Q HA 0.103 4.423 4.340 -0.033 0.000 0.200 359 Q C 2.310 178.311 176.000 0.002 0.000 0.975 359 Q CA 1.464 57.266 55.803 -0.002 0.000 0.836 359 Q CB -0.425 28.328 28.738 0.025 0.000 0.896 359 Q HN 0.533 nan 8.270 nan 0.000 0.428 360 L N 0.039 121.263 121.223 0.001 0.000 2.083 360 L HA -0.167 4.153 4.340 -0.033 0.000 0.209 360 L C 2.428 179.302 176.870 0.006 0.000 1.083 360 L CA 0.961 55.805 54.840 0.007 0.000 0.752 360 L CB -0.490 41.574 42.059 0.009 0.000 0.899 360 L HN 0.218 nan 8.230 nan 0.000 0.433 361 A N -0.322 122.496 122.820 -0.003 0.000 1.968 361 A HA -0.053 4.247 4.320 -0.033 0.000 0.217 361 A C 2.194 179.779 177.584 0.002 0.000 1.169 361 A CA 1.033 53.069 52.037 -0.000 0.000 0.638 361 A CB -0.342 18.652 19.000 -0.010 0.000 0.812 361 A HN 0.352 nan 8.150 nan 0.000 0.446 362 L N -0.858 120.363 121.223 -0.004 0.000 2.202 362 L HA -0.022 4.298 4.340 -0.033 0.000 0.205 362 L C 2.472 179.343 176.870 0.002 0.000 1.083 362 L CA 1.709 56.547 54.840 -0.003 0.000 0.790 362 L CB -0.201 41.852 42.059 -0.011 0.000 0.942 362 L HN 0.611 nan 8.230 nan 0.000 0.452 363 T N -5.533 109.023 114.554 0.003 0.000 3.004 363 T HA 0.286 4.616 4.350 -0.033 0.000 0.266 363 T C 1.350 176.055 174.700 0.009 0.000 0.986 363 T CA 0.488 62.591 62.100 0.005 0.000 0.902 363 T CB 1.068 69.938 68.868 0.003 0.000 1.118 363 T HN 0.341 nan 8.240 nan 0.000 0.522 364 G N 1.524 110.331 108.800 0.012 0.000 2.179 364 G HA2 -0.222 3.718 3.960 -0.033 0.000 0.260 364 G HA3 -0.222 3.718 3.960 -0.033 0.000 0.260 364 G C -0.107 174.802 174.900 0.014 0.000 0.977 364 G CA 0.519 45.628 45.100 0.015 0.000 0.641 364 G HN 0.773 nan 8.290 nan 0.000 0.533 365 K N -1.227 119.181 120.400 0.014 0.000 2.522 365 K HA 0.742 5.042 4.320 -0.033 0.000 0.275 365 K C -0.962 175.652 176.600 0.023 0.000 1.006 365 K CA -0.347 55.950 56.287 0.016 0.000 0.890 365 K CB 2.122 34.628 32.500 0.009 0.000 1.475 365 K HN 0.200 nan 8.250 nan 0.000 0.441 366 T N -0.528 114.047 114.554 0.034 0.000 2.900 366 T HA 0.140 4.470 4.350 -0.033 0.000 0.303 366 T C 0.047 174.779 174.700 0.055 0.000 1.142 366 T CA -0.597 61.542 62.100 0.065 0.000 1.007 366 T CB 1.460 70.388 68.868 0.100 0.000 1.156 366 T HN 0.745 nan 8.240 nan 0.000 0.490 367 E N 1.223 121.449 120.200 0.044 0.000 2.358 367 E HA 0.004 4.334 4.350 -0.033 0.000 0.195 367 E C -0.177 176.365 176.600 -0.097 0.000 1.010 367 E CA 0.382 56.751 56.400 -0.052 0.000 0.856 367 E CB -0.203 29.425 29.700 -0.120 0.000 0.795 367 E HN 0.655 nan 8.360 nan 0.000 0.504 368 H N 1.053 120.115 119.070 -0.013 0.000 2.607 368 H HA 0.160 4.696 4.556 -0.033 0.000 0.367 368 H C -0.487 174.832 175.328 -0.015 0.000 1.181 368 H CA -0.186 55.856 56.048 -0.010 0.000 1.402 368 H CB 0.713 30.475 29.762 0.000 0.000 1.474 368 H HN -0.014 nan 8.280 nan 0.000 0.596 369 D N 2.273 122.728 120.400 0.092 0.000 2.365 369 D HA 0.048 4.669 4.640 -0.033 0.000 0.237 369 D C 0.263 176.556 176.300 -0.012 0.000 1.190 369 D CA -0.332 53.672 54.000 0.006 0.000 0.867 369 D CB 0.060 40.837 40.800 -0.038 0.000 1.050 369 D HN 0.627 nan 8.370 nan 0.000 0.491 370 I N 1.117 121.685 120.570 -0.004 0.000 3.707 370 I HA 0.152 4.302 4.170 -0.033 0.000 0.330 370 I C 1.178 177.226 176.117 -0.114 0.000 1.572 370 I CA -0.502 60.816 61.300 0.030 0.000 1.104 370 I CB 0.211 38.330 38.000 0.199 0.000 1.240 370 I HN 0.118 nan 8.210 nan 0.000 0.475 371 S N 2.628 118.208 115.700 -0.201 0.000 2.370 371 S HA -0.207 4.243 4.470 -0.033 0.000 0.226 371 S C 1.906 176.318 174.600 -0.314 0.000 1.033 371 S CA 1.491 59.570 58.200 -0.202 0.000 1.011 371 S CB -0.852 62.247 63.200 -0.169 0.000 0.852 371 S HN 0.779 nan 8.310 nan 0.000 0.457 372 I N -2.626 117.592 120.570 -0.587 0.000 3.083 372 I HA 0.150 4.300 4.170 -0.033 0.000 0.273 372 I C 0.821 176.561 176.117 -0.628 0.000 1.297 372 I CA 0.805 61.693 61.300 -0.687 0.000 1.452 372 I CB -0.627 36.782 38.000 -0.986 0.000 1.078 372 I HN 0.062 nan 8.210 nan 0.000 0.484 373 F N 0.934 120.763 119.950 -0.201 0.000 2.664 373 F HA 0.325 4.832 4.527 -0.033 0.000 0.303 373 F C 1.526 177.274 175.800 -0.086 0.000 1.092 373 F CA -0.857 57.061 58.000 -0.138 0.000 1.305 373 F CB -0.732 38.193 39.000 -0.125 0.000 1.054 373 F HN -0.068 nan 8.300 nan 0.000 0.565 374 S N 1.220 116.938 115.700 0.030 0.000 2.561 374 S HA -0.045 4.405 4.470 -0.033 0.000 0.294 374 S C 1.544 176.151 174.600 0.010 0.000 1.294 374 S CA -0.171 58.034 58.200 0.009 0.000 1.055 374 S CB 0.254 63.437 63.200 -0.030 0.000 0.819 374 S HN 0.437 nan 8.310 nan 0.000 0.503 375 I N 3.805 124.371 120.570 -0.006 0.000 3.251 375 I HA -0.018 4.132 4.170 -0.033 0.000 0.277 375 I C 0.889 176.983 176.117 -0.038 0.000 1.268 375 I CA 0.809 62.092 61.300 -0.028 0.000 1.449 375 I CB -0.083 37.882 38.000 -0.059 0.000 1.083 375 I HN 0.678 nan 8.210 nan 0.000 0.464 376 N N 0.774 119.454 118.700 -0.033 0.000 2.280 376 N HA 0.025 4.745 4.740 -0.033 0.000 0.192 376 N C 0.101 175.597 175.510 -0.024 0.000 1.109 376 N CA -0.274 52.756 53.050 -0.033 0.000 0.855 376 N CB 0.088 38.555 38.487 -0.033 0.000 0.974 376 N HN 0.321 nan 8.380 nan 0.000 0.482 377 R N 0.872 121.360 120.500 -0.019 0.000 2.643 377 R HA 0.146 4.466 4.340 -0.033 0.000 0.270 377 R C -1.944 174.352 176.300 -0.007 0.000 1.061 377 R CA -0.975 55.115 56.100 -0.016 0.000 1.107 377 R CB 0.027 30.317 30.300 -0.016 0.000 0.999 377 R HN -0.076 nan 8.270 nan 0.000 0.460 378 P HA -0.114 nan 4.420 nan 0.000 0.217 378 P C 1.039 178.343 177.300 0.008 0.000 1.150 378 P CA 1.692 64.791 63.100 -0.001 0.000 0.832 378 P CB 0.000 31.698 31.700 -0.003 0.000 0.787 379 A N -0.788 122.041 122.820 0.016 0.000 2.131 379 A HA -0.153 4.147 4.320 -0.033 0.000 0.220 379 A C 1.969 179.570 177.584 0.029 0.000 1.158 379 A CA 1.159 53.212 52.037 0.028 0.000 0.665 379 A CB -1.439 17.590 19.000 0.050 0.000 0.795 379 A HN 0.075 nan 8.150 nan 0.000 0.460 380 L N -1.368 119.870 121.223 0.024 0.000 2.109 380 L HA 0.050 4.370 4.340 -0.033 0.000 0.207 380 L C 1.140 178.017 176.870 0.013 0.000 1.086 380 L CA 1.776 56.629 54.840 0.021 0.000 0.760 380 L CB -1.141 40.925 42.059 0.012 0.000 0.910 380 L HN 0.676 nan 8.230 nan 0.000 0.437 381 K N 0.000 120.405 120.400 0.008 0.000 2.780 381 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 381 K CA 0.000 56.290 56.287 0.005 0.000 0.838 381 K CB 0.000 32.505 32.500 0.009 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543