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 1vgr_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGESN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.559 174.700 -0.235 0.000 1.109 2 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 2 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 3 K N 2.916 123.128 120.400 -0.312 0.000 2.227 3 K HA 0.373 4.689 4.320 -0.006 0.000 0.280 3 K C -1.810 174.444 176.600 -0.576 0.000 1.041 3 K CA -2.318 53.564 56.287 -0.674 0.000 0.905 3 K CB 1.196 33.487 32.500 -0.349 0.000 1.068 3 K HN 0.188 nan 8.250 nan 0.000 0.470 4 P HA -0.189 nan 4.420 nan 0.000 0.216 4 P C 0.309 177.441 177.300 -0.280 0.000 1.154 4 P CA 1.390 64.208 63.100 -0.471 0.000 0.865 4 P CB 0.228 31.612 31.700 -0.527 0.000 0.789 5 L N -1.973 119.097 121.223 -0.256 0.000 2.910 5 L HA 0.209 4.546 4.340 -0.006 0.000 0.252 5 L C 0.002 176.807 176.870 -0.108 0.000 1.195 5 L CA -0.516 54.239 54.840 -0.142 0.000 1.003 5 L CB -0.368 41.627 42.059 -0.106 0.000 1.328 5 L HN -0.187 nan 8.230 nan 0.000 0.540 6 D N 1.913 122.236 120.400 -0.128 0.000 2.658 6 D HA 0.104 4.740 4.640 -0.006 0.000 0.230 6 D C 1.363 177.628 176.300 -0.058 0.000 1.118 6 D CA 1.746 55.695 54.000 -0.085 0.000 0.848 6 D CB 0.924 41.670 40.800 -0.089 0.000 1.160 6 D HN 0.418 nan 8.370 nan 0.000 0.497 7 G N 2.287 111.062 108.800 -0.043 0.000 2.199 7 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.254 7 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.254 7 G C 0.362 175.244 174.900 -0.030 0.000 0.982 7 G CA -0.315 44.766 45.100 -0.032 0.000 0.632 7 G HN 0.494 nan 8.290 nan 0.000 0.529 8 I N 1.903 122.453 120.570 -0.034 0.000 2.337 8 I HA 0.271 4.437 4.170 -0.006 0.000 0.291 8 I C -0.303 175.797 176.117 -0.027 0.000 1.046 8 I CA -0.957 60.326 61.300 -0.029 0.000 1.324 8 I CB 0.703 38.684 38.000 -0.031 0.000 1.409 8 I HN 0.013 nan 8.210 nan 0.000 0.494 9 N N 6.500 125.186 118.700 -0.023 0.000 2.414 9 N HA 0.286 5.022 4.740 -0.006 0.000 0.256 9 N C -0.539 174.958 175.510 -0.021 0.000 1.029 9 N CA -0.247 52.788 53.050 -0.025 0.000 0.948 9 N CB 2.168 40.642 38.487 -0.022 0.000 1.102 9 N HN 0.220 nan 8.380 nan 0.000 0.496 10 V N 3.023 122.919 119.914 -0.030 0.000 2.384 10 V HA 0.267 4.383 4.120 -0.006 0.000 0.287 10 V C 0.004 176.066 176.094 -0.055 0.000 1.020 10 V CA -0.886 61.396 62.300 -0.029 0.000 0.850 10 V CB 1.610 33.415 31.823 -0.031 0.000 0.987 10 V HN 0.413 nan 8.190 nan 0.000 0.436 11 L N 4.702 125.895 121.223 -0.050 0.000 2.270 11 L HA 0.529 4.865 4.340 -0.006 0.000 0.286 11 L C -0.263 176.503 176.870 -0.172 0.000 1.059 11 L CA 0.191 54.950 54.840 -0.135 0.000 0.839 11 L CB 0.732 42.750 42.059 -0.068 0.000 1.221 11 L HN 0.695 nan 8.230 nan 0.000 0.431 12 D N 3.895 124.141 120.400 -0.256 0.000 2.473 12 D HA 0.154 4.790 4.640 -0.006 0.000 0.226 12 D C 0.136 176.287 176.300 -0.250 0.000 1.089 12 D CA -0.132 53.775 54.000 -0.156 0.000 0.883 12 D CB 0.212 40.953 40.800 -0.098 0.000 1.029 12 D HN 0.406 nan 8.370 nan 0.000 0.517 13 F N 1.415 121.351 119.950 -0.024 0.000 2.731 13 F HA 0.089 4.612 4.527 -0.007 0.000 0.304 13 F C 1.514 177.200 175.800 -0.190 0.000 1.133 13 F CA -0.161 57.826 58.000 -0.022 0.000 1.380 13 F CB -0.033 38.991 39.000 0.039 0.000 1.079 13 F HN 0.185 nan 8.300 nan 0.000 0.550 14 T N -1.618 112.915 114.554 -0.035 0.000 2.847 14 T HA 0.417 4.763 4.350 -0.006 0.000 0.279 14 T C -0.330 174.350 174.700 -0.033 0.000 0.984 14 T CA -0.476 61.555 62.100 -0.115 0.000 0.988 14 T CB 1.521 70.345 68.868 -0.073 0.000 1.040 14 T HN 0.310 nan 8.240 nan 0.000 0.528 15 H N -1.508 117.398 119.070 -0.273 0.000 2.960 15 H HA 0.619 5.171 4.556 -0.006 0.000 0.323 15 H C 0.366 175.608 175.328 -0.143 0.000 1.326 15 H CA -0.485 55.479 56.048 -0.141 0.000 1.124 15 H CB 0.384 30.114 29.762 -0.053 0.000 1.853 15 H HN 0.720 nan 8.280 nan 0.000 0.536 16 V N -0.677 119.072 119.914 -0.276 0.000 0.688 16 V HA -0.421 3.695 4.120 -0.006 0.000 0.092 16 V C 1.612 177.363 176.094 -0.572 0.000 0.811 16 V CA 2.851 64.887 62.300 -0.441 0.000 3.105 16 V CB -1.837 29.812 31.823 -0.290 0.000 0.209 16 V HN 1.037 nan 8.190 nan 0.000 0.128 17 Q N -1.375 118.153 119.800 -0.454 0.000 2.599 17 Q HA 0.406 4.742 4.340 -0.006 0.000 0.229 17 Q C 1.940 177.774 176.000 -0.277 0.000 0.800 17 Q CA 0.943 56.417 55.803 -0.549 0.000 0.937 17 Q CB 0.575 29.003 28.738 -0.517 0.000 1.285 17 Q HN 0.931 nan 8.270 nan 0.000 0.600 18 A N 1.060 123.775 122.820 -0.175 0.000 1.859 18 A HA -0.139 4.177 4.320 -0.006 0.000 0.217 18 A C 2.102 179.647 177.584 -0.066 0.000 1.198 18 A CA 2.160 54.145 52.037 -0.086 0.000 0.629 18 A CB -1.552 17.398 19.000 -0.083 0.000 0.830 18 A HN 0.579 nan 8.150 nan 0.000 0.446 19 G N -0.254 108.486 108.800 -0.101 0.000 2.480 19 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.216 19 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.216 19 G C -0.256 174.610 174.900 -0.058 0.000 1.200 19 G CA 1.333 46.388 45.100 -0.075 0.000 0.782 19 G HN 0.499 nan 8.290 nan 0.000 0.554 20 P HA -0.030 nan 4.420 nan 0.000 0.216 20 P C 2.204 179.519 177.300 0.024 0.000 1.150 20 P CA 1.917 64.992 63.100 -0.042 0.000 0.837 20 P CB -0.132 31.522 31.700 -0.077 0.000 0.786 21 A N -0.940 121.948 122.820 0.114 0.000 1.908 21 A HA -0.291 4.025 4.320 -0.006 0.000 0.218 21 A C 2.481 180.072 177.584 0.012 0.000 1.181 21 A CA 1.981 54.117 52.037 0.165 0.000 0.627 21 A CB -1.887 17.271 19.000 0.264 0.000 0.818 21 A HN 0.322 nan 8.150 nan 0.000 0.445 22 C N -0.261 119.043 119.300 0.008 0.000 2.436 22 C HA -0.107 4.350 4.460 -0.006 0.000 0.277 22 C C 3.219 178.186 174.990 -0.038 0.000 1.241 22 C CA 2.374 61.389 59.018 -0.004 0.000 1.721 22 C CB -1.408 26.334 27.740 0.002 0.000 2.043 22 C HN 0.744 nan 8.230 nan 0.000 0.472 23 T N -1.256 113.268 114.554 -0.051 0.000 2.904 23 T HA -0.193 4.153 4.350 -0.006 0.000 0.267 23 T C 1.876 176.506 174.700 -0.117 0.000 1.059 23 T CA 1.712 63.773 62.100 -0.065 0.000 1.137 23 T CB -0.679 68.157 68.868 -0.053 0.000 0.879 23 T HN 0.808 nan 8.240 nan 0.000 0.467 24 Q N -0.034 119.657 119.800 -0.181 0.000 2.084 24 Q HA -0.117 4.219 4.340 -0.006 0.000 0.202 24 Q C 2.299 177.934 176.000 -0.608 0.000 0.978 24 Q CA 1.512 57.092 55.803 -0.371 0.000 0.844 24 Q CB -0.261 28.217 28.738 -0.433 0.000 0.898 24 Q HN 0.456 nan 8.270 nan 0.000 0.426 25 M N -0.098 119.247 119.600 -0.424 0.000 2.254 25 M HA -0.034 4.442 4.480 -0.006 0.000 0.265 25 M C 1.770 178.055 176.300 -0.025 0.000 1.066 25 M CA 1.531 56.674 55.300 -0.263 0.000 1.123 25 M CB -0.067 32.520 32.600 -0.022 0.000 1.388 25 M HN 0.293 nan 8.290 nan 0.000 0.425 26 M N -1.220 118.355 119.600 -0.042 0.000 2.159 26 M HA -0.064 4.412 4.480 -0.006 0.000 0.263 26 M C 2.093 178.401 176.300 0.013 0.000 1.063 26 M CA 1.600 56.896 55.300 -0.007 0.000 1.110 26 M CB -1.034 31.551 32.600 -0.025 0.000 1.374 26 M HN 0.468 nan 8.290 nan 0.000 0.411 27 G N 0.055 108.848 108.800 -0.011 0.000 2.418 27 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.217 27 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.217 27 G C 1.156 176.196 174.900 0.233 0.000 1.158 27 G CA 0.484 45.621 45.100 0.061 0.000 0.771 27 G HN 0.287 nan 8.290 nan 0.000 0.545 28 F N 0.705 120.698 119.950 0.073 0.000 2.269 28 F HA 0.130 4.653 4.527 -0.007 0.000 0.301 28 F C 2.278 178.206 175.800 0.213 0.000 1.082 28 F CA 0.107 58.181 58.000 0.124 0.000 1.360 28 F CB -0.436 38.645 39.000 0.136 0.000 1.041 28 F HN 0.080 nan 8.300 nan 0.000 0.512 29 L N -1.167 120.245 121.223 0.316 0.000 2.653 29 L HA 0.280 4.616 4.340 -0.006 0.000 0.231 29 L C 1.603 178.415 176.870 -0.097 0.000 1.153 29 L CA 0.743 55.646 54.840 0.104 0.000 0.933 29 L CB -0.512 41.541 42.059 -0.010 0.000 1.175 29 L HN 0.348 nan 8.230 nan 0.000 0.473 30 G N -0.071 108.744 108.800 0.024 0.000 2.184 30 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.206 30 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.206 30 G C 0.481 175.366 174.900 -0.025 0.000 0.995 30 G CA -0.122 44.966 45.100 -0.021 0.000 0.651 30 G HN 0.438 nan 8.290 nan 0.000 0.511 31 A N 0.254 123.062 122.820 -0.020 0.000 2.531 31 A HA 0.466 4.782 4.320 -0.006 0.000 0.236 31 A C 0.633 178.207 177.584 -0.017 0.000 1.062 31 A CA 0.753 52.775 52.037 -0.025 0.000 0.760 31 A CB 0.067 19.052 19.000 -0.026 0.000 0.995 31 A HN 0.830 nan 8.150 nan 0.000 0.501 32 N N 2.461 121.144 118.700 -0.027 0.000 2.439 32 N HA 0.304 5.040 4.740 -0.006 0.000 0.243 32 N C -1.072 174.413 175.510 -0.041 0.000 1.088 32 N CA -0.393 52.637 53.050 -0.034 0.000 0.940 32 N CB 0.336 38.802 38.487 -0.035 0.000 1.180 32 N HN 0.305 nan 8.380 nan 0.000 0.505 33 V N 5.713 125.600 119.914 -0.044 0.000 2.370 33 V HA 0.347 4.463 4.120 -0.006 0.000 0.279 33 V C 0.373 176.428 176.094 -0.066 0.000 1.029 33 V CA -0.568 61.700 62.300 -0.052 0.000 0.870 33 V CB 1.187 32.983 31.823 -0.046 0.000 0.984 33 V HN 0.555 nan 8.190 nan 0.000 0.451 34 I N 5.043 125.565 120.570 -0.080 0.000 2.359 34 I HA 0.363 4.529 4.170 -0.006 0.000 0.284 34 I C 0.305 176.354 176.117 -0.113 0.000 1.018 34 I CA -0.419 60.829 61.300 -0.087 0.000 1.173 34 I CB 1.105 39.047 38.000 -0.095 0.000 1.326 34 I HN 0.526 nan 8.210 nan 0.000 0.462 35 K N 7.485 127.850 120.400 -0.059 0.000 2.316 35 K HA 0.426 4.742 4.320 -0.006 0.000 0.289 35 K C -0.536 176.026 176.600 -0.063 0.000 1.070 35 K CA -0.368 55.888 56.287 -0.051 0.000 0.928 35 K CB 0.605 33.132 32.500 0.044 0.000 1.039 35 K HN 0.544 nan 8.250 nan 0.000 0.480 36 I N 4.246 124.714 120.570 -0.170 0.000 2.365 36 I HA 0.149 4.315 4.170 -0.006 0.000 0.291 36 I C 0.172 176.305 176.117 0.026 0.000 1.004 36 I CA -0.068 61.154 61.300 -0.130 0.000 1.311 36 I CB 1.138 38.929 38.000 -0.349 0.000 1.401 36 I HN 0.589 nan 8.210 nan 0.000 0.491 37 E N 5.392 125.632 120.200 0.068 0.000 2.393 37 E HA 0.469 4.815 4.350 -0.006 0.000 0.273 37 E C -1.016 175.642 176.600 0.096 0.000 0.918 37 E CA -1.156 55.310 56.400 0.110 0.000 0.773 37 E CB 2.054 31.809 29.700 0.091 0.000 1.275 37 E HN 0.451 nan 8.360 nan 0.000 0.451 38 R N 1.388 121.945 120.500 0.097 0.000 2.570 38 R HA 0.147 4.483 4.340 -0.006 0.000 0.277 38 R C 0.133 176.458 176.300 0.040 0.000 1.039 38 R CA 0.018 56.152 56.100 0.056 0.000 1.065 38 R CB 0.315 30.640 30.300 0.041 0.000 0.964 38 R HN 0.213 nan 8.270 nan 0.000 0.428 39 R N 1.170 121.689 120.500 0.032 0.000 2.623 39 R HA 0.011 4.347 4.340 -0.006 0.000 0.271 39 R C 1.239 177.551 176.300 0.020 0.000 1.043 39 R CA 1.081 57.198 56.100 0.029 0.000 1.083 39 R CB 0.390 30.709 30.300 0.030 0.000 0.974 39 R HN 0.968 nan 8.270 nan 0.000 0.436 40 G N 0.795 109.604 108.800 0.015 0.000 4.526 40 G HA2 -0.421 3.535 3.960 -0.006 0.000 0.217 40 G HA3 -0.421 3.535 3.960 -0.006 0.000 0.217 40 G C 0.880 175.779 174.900 -0.001 0.000 1.428 40 G CA 0.618 45.722 45.100 0.006 0.000 0.928 40 G HN 0.665 nan 8.290 nan 0.000 0.639 41 S N 1.207 116.910 115.700 0.005 0.000 2.505 41 S HA 0.487 4.953 4.470 -0.006 0.000 0.216 41 S C 2.064 176.663 174.600 -0.001 0.000 1.018 41 S CA 1.334 59.535 58.200 0.002 0.000 0.911 41 S CB 0.293 63.502 63.200 0.015 0.000 0.818 41 S HN 2.688 nan 8.310 nan 0.000 0.497 42 G N 2.048 110.856 108.800 0.014 0.000 2.633 42 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.263 42 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.263 42 G C -0.599 174.346 174.900 0.074 0.000 1.310 42 G CA 0.034 45.150 45.100 0.027 0.000 0.914 42 G HN 0.570 nan 8.290 nan 0.000 0.569 43 D N 1.054 121.518 120.400 0.106 0.000 2.586 43 D HA 0.081 4.717 4.640 -0.006 0.000 0.234 43 D C 2.096 178.500 176.300 0.173 0.000 1.132 43 D CA 0.630 54.746 54.000 0.193 0.000 0.860 43 D CB 0.272 41.236 40.800 0.274 0.000 1.159 43 D HN 0.651 nan 8.370 nan 0.000 0.490 44 M N 2.263 122.011 119.600 0.247 0.000 2.435 44 M HA -0.193 4.283 4.480 -0.006 0.000 0.262 44 M C 1.460 177.962 176.300 0.337 0.000 1.065 44 M CA 1.843 57.298 55.300 0.259 0.000 1.076 44 M CB -0.656 32.125 32.600 0.301 0.000 1.403 44 M HN 0.321 nan 8.290 nan 0.000 0.454 45 T N -1.441 113.263 114.554 0.249 0.000 2.915 45 T HA -0.040 4.306 4.350 -0.006 0.000 0.269 45 T C 1.792 176.629 174.700 0.227 0.000 1.071 45 T CA 1.193 63.369 62.100 0.127 0.000 1.132 45 T CB -0.468 68.208 68.868 -0.319 0.000 0.878 45 T HN 0.567 nan 8.240 nan 0.000 0.479 46 R N 1.130 121.697 120.500 0.111 0.000 2.096 46 R HA -0.020 4.316 4.340 -0.006 0.000 0.240 46 R C 2.649 178.988 176.300 0.066 0.000 1.139 46 R CA 1.576 57.637 56.100 -0.066 0.000 0.952 46 R CB -0.689 29.435 30.300 -0.294 0.000 0.854 46 R HN 0.557 nan 8.270 nan 0.000 0.436 47 G N -1.027 107.843 108.800 0.117 0.000 3.284 47 G HA2 -0.096 3.861 3.960 -0.006 0.000 0.236 47 G HA3 -0.096 3.861 3.960 -0.006 0.000 0.236 47 G C -0.618 174.415 174.900 0.221 0.000 1.158 47 G CA -0.553 44.622 45.100 0.125 0.000 0.774 47 G HN 0.174 nan 8.290 nan 0.000 0.545 48 W N 1.293 122.640 121.300 0.078 0.000 2.311 48 W HA 0.532 5.188 4.660 -0.008 0.000 0.317 48 W C 0.087 176.691 176.519 0.142 0.000 1.065 48 W CA -1.637 55.778 57.345 0.116 0.000 1.364 48 W CB -0.373 29.179 29.460 0.154 0.000 1.233 48 W HN 0.022 nan 8.180 nan 0.000 0.409 49 L N 4.880 126.386 121.223 0.471 0.000 3.677 49 L HA -0.321 4.015 4.340 -0.006 0.000 0.464 49 L C 0.903 177.896 176.870 0.204 0.000 1.278 49 L CA 0.512 55.536 54.840 0.307 0.000 0.806 49 L CB -1.270 40.993 42.059 0.340 0.000 1.610 49 L HN 0.487 nan 8.230 nan 0.000 0.867 50 Q N 0.946 120.849 119.800 0.172 0.000 2.361 50 Q HA -0.016 4.320 4.340 -0.006 0.000 0.276 50 Q C 1.349 177.406 176.000 0.094 0.000 1.022 50 Q CA 0.679 56.557 55.803 0.125 0.000 0.898 50 Q CB 0.570 29.368 28.738 0.100 0.000 1.246 50 Q HN 0.425 nan 8.270 nan 0.000 0.410 51 D N 1.585 122.034 120.400 0.081 0.000 2.354 51 D HA 0.004 4.640 4.640 -0.006 0.000 0.209 51 D C -0.197 176.137 176.300 0.055 0.000 1.015 51 D CA 0.565 54.603 54.000 0.064 0.000 0.867 51 D CB 0.619 41.455 40.800 0.060 0.000 0.933 51 D HN 0.224 nan 8.370 nan 0.000 0.520 52 K N 1.379 121.813 120.400 0.056 0.000 2.468 52 K HA 0.354 4.670 4.320 -0.006 0.000 0.252 52 K C -2.829 173.797 176.600 0.044 0.000 0.932 52 K CA -1.906 54.409 56.287 0.047 0.000 0.794 52 K CB 2.904 35.432 32.500 0.046 0.000 1.241 52 K HN -0.119 nan 8.250 nan 0.000 0.428 53 P HA -0.024 nan 4.420 nan 0.000 0.268 53 P C -0.545 176.771 177.300 0.027 0.000 1.205 53 P CA 0.197 63.316 63.100 0.031 0.000 0.771 53 P CB 0.320 32.035 31.700 0.025 0.000 0.858 54 N N -1.428 117.285 118.700 0.023 0.000 2.713 54 N HA -0.124 4.612 4.740 -0.006 0.000 0.251 54 N C -0.558 174.961 175.510 0.015 0.000 1.117 54 N CA 0.747 53.805 53.050 0.014 0.000 0.770 54 N CB -1.738 36.755 38.487 0.011 0.000 1.137 54 N HN 0.240 nan 8.380 nan 0.000 0.566 55 V N 0.903 120.833 119.914 0.026 0.000 2.604 55 V HA 0.223 4.339 4.120 -0.006 0.000 0.305 55 V C 0.221 176.338 176.094 0.039 0.000 1.043 55 V CA -0.987 61.333 62.300 0.033 0.000 0.888 55 V CB 2.307 34.158 31.823 0.047 0.000 0.995 55 V HN -0.008 nan 8.190 nan 0.000 0.429 56 D N 2.769 123.186 120.400 0.028 0.000 2.525 56 D HA 0.056 4.692 4.640 -0.006 0.000 0.235 56 D C 0.674 177.043 176.300 0.116 0.000 1.137 56 D CA 0.430 54.450 54.000 0.034 0.000 0.868 56 D CB 1.013 41.826 40.800 0.022 0.000 1.180 56 D HN 0.723 nan 8.370 nan 0.000 0.465 57 S N 1.700 117.491 115.700 0.153 0.000 2.608 57 S HA 0.121 4.587 4.470 -0.006 0.000 0.261 57 S C 1.451 176.150 174.600 0.166 0.000 1.314 57 S CA -0.679 57.622 58.200 0.168 0.000 0.992 57 S CB 0.771 64.102 63.200 0.219 0.000 0.935 57 S HN 0.461 nan 8.310 nan 0.000 0.564 58 L N 0.416 121.701 121.223 0.103 0.000 2.217 58 L HA 0.002 4.338 4.340 -0.006 0.000 0.211 58 L C 2.263 179.203 176.870 0.116 0.000 1.107 58 L CA 1.042 55.895 54.840 0.020 0.000 0.783 58 L CB -0.522 41.533 42.059 -0.006 0.000 0.919 58 L HN 0.856 nan 8.230 nan 0.000 0.442 59 Y N -0.398 119.910 120.300 0.015 0.000 2.128 59 Y HA -0.404 4.142 4.550 -0.005 0.000 0.284 59 Y C 2.564 178.529 175.900 0.108 0.000 1.154 59 Y CA 1.607 59.705 58.100 -0.002 0.000 1.149 59 Y CB -0.061 38.251 38.460 -0.248 0.000 0.976 59 Y HN 0.166 nan 8.280 nan 0.000 0.505 60 F N 1.032 121.065 119.950 0.138 0.000 2.113 60 F HA -0.228 4.295 4.527 -0.007 0.000 0.297 60 F C 2.650 178.502 175.800 0.086 0.000 1.103 60 F CA 2.151 60.190 58.000 0.064 0.000 1.248 60 F CB -0.701 38.322 39.000 0.039 0.000 0.999 60 F HN 0.059 nan 8.300 nan 0.000 0.475 61 T N -1.495 113.053 114.554 -0.009 0.000 2.857 61 T HA -0.186 4.160 4.350 -0.006 0.000 0.266 61 T C 1.895 176.479 174.700 -0.193 0.000 1.048 61 T CA 1.510 63.505 62.100 -0.175 0.000 1.139 61 T CB -0.619 68.088 68.868 -0.268 0.000 0.874 61 T HN 0.371 nan 8.240 nan 0.000 0.455 62 M N -0.305 119.201 119.600 -0.157 0.000 2.557 62 M HA 0.250 4.726 4.480 -0.006 0.000 0.259 62 M C 0.676 176.791 176.300 -0.308 0.000 1.086 62 M CA 1.105 56.316 55.300 -0.147 0.000 1.096 62 M CB -0.164 32.332 32.600 -0.174 0.000 1.424 62 M HN 0.225 nan 8.290 nan 0.000 0.488 63 F N -0.861 119.000 119.950 -0.148 0.000 2.706 63 F HA 0.223 4.746 4.527 -0.007 0.000 0.313 63 F C 0.947 176.570 175.800 -0.295 0.000 1.096 63 F CA -0.062 57.828 58.000 -0.183 0.000 1.219 63 F CB 0.414 39.330 39.000 -0.141 0.000 1.051 63 F HN 0.097 nan 8.300 nan 0.000 0.568 64 N N -0.881 117.655 118.700 -0.273 0.000 2.307 64 N HA 0.132 4.868 4.740 -0.006 0.000 0.248 64 N C -0.557 174.843 175.510 -0.184 0.000 1.322 64 N CA 0.085 52.914 53.050 -0.368 0.000 0.861 64 N CB 0.471 38.407 38.487 -0.917 0.000 1.303 64 N HN 0.019 nan 8.380 nan 0.000 0.498 65 C N 1.323 120.605 119.300 -0.029 0.000 2.700 65 C HA 0.081 4.537 4.460 -0.006 0.000 0.397 65 C C 1.263 176.342 174.990 0.148 0.000 1.301 65 C CA 0.166 59.265 59.018 0.134 0.000 2.219 65 C CB -0.598 27.326 27.740 0.307 0.000 2.699 65 C HN 0.577 nan 8.230 nan 0.000 0.669 66 N N 0.488 119.288 118.700 0.167 0.000 2.740 66 N HA -0.175 4.561 4.740 -0.006 0.000 0.248 66 N C -1.071 174.468 175.510 0.049 0.000 1.062 66 N CA 1.170 54.301 53.050 0.135 0.000 0.704 66 N CB -0.991 37.653 38.487 0.260 0.000 0.968 66 N HN 0.724 nan 8.380 nan 0.000 0.547 67 K N -0.107 120.311 120.400 0.029 0.000 2.508 67 K HA 0.503 4.819 4.320 -0.006 0.000 0.260 67 K C -0.305 176.289 176.600 -0.010 0.000 0.949 67 K CA -0.793 55.492 56.287 -0.002 0.000 0.834 67 K CB 2.434 34.936 32.500 0.003 0.000 1.365 67 K HN 0.006 nan 8.250 nan 0.000 0.437 68 R N 0.404 120.852 120.500 -0.087 0.000 2.598 68 R HA 0.422 4.758 4.340 -0.006 0.000 0.279 68 R C -0.545 175.843 176.300 0.147 0.000 0.984 68 R CA -0.728 55.291 56.100 -0.135 0.000 0.999 68 R CB 1.938 31.947 30.300 -0.485 0.000 1.114 68 R HN 0.479 nan 8.270 nan 0.000 0.493 69 S N 1.961 117.895 115.700 0.391 0.000 2.473 69 S HA 0.558 5.024 4.470 -0.006 0.000 0.307 69 S C -0.758 173.937 174.600 0.158 0.000 1.094 69 S CA -0.783 57.550 58.200 0.221 0.000 1.070 69 S CB 0.789 64.116 63.200 0.211 0.000 1.019 69 S HN 0.537 nan 8.310 nan 0.000 0.480 70 I N 3.151 123.769 120.570 0.080 0.000 2.608 70 I HA 0.556 4.722 4.170 -0.006 0.000 0.295 70 I C -0.674 175.465 176.117 0.037 0.000 1.049 70 I CA -0.602 60.728 61.300 0.051 0.000 1.063 70 I CB 1.842 39.854 38.000 0.020 0.000 1.248 70 I HN 0.659 nan 8.210 nan 0.000 0.424 71 E N 6.042 126.265 120.200 0.038 0.000 2.313 71 E HA 0.550 4.896 4.350 -0.006 0.000 0.272 71 E C -1.448 175.170 176.600 0.029 0.000 1.038 71 E CA -0.629 55.794 56.400 0.039 0.000 0.863 71 E CB 2.105 31.832 29.700 0.046 0.000 1.060 71 E HN 0.383 nan 8.360 nan 0.000 0.402 72 L N 2.604 123.850 121.223 0.038 0.000 2.614 72 L HA 0.183 4.519 4.340 -0.006 0.000 0.264 72 L C -1.634 175.265 176.870 0.048 0.000 0.940 72 L CA -0.456 54.408 54.840 0.039 0.000 0.903 72 L CB 1.952 44.038 42.059 0.046 0.000 1.306 72 L HN 0.370 nan 8.230 nan 0.000 0.410 73 D N 5.051 125.474 120.400 0.037 0.000 2.402 73 D HA 0.214 4.850 4.640 -0.006 0.000 0.235 73 D C 0.931 177.256 176.300 0.043 0.000 1.226 73 D CA 0.040 54.059 54.000 0.031 0.000 0.918 73 D CB 0.809 41.623 40.800 0.023 0.000 1.043 73 D HN 0.597 nan 8.370 nan 0.000 0.506 74 M N 1.982 121.611 119.600 0.047 0.000 2.619 74 M HA -0.016 4.460 4.480 -0.006 0.000 0.251 74 M C 1.222 177.557 176.300 0.057 0.000 1.106 74 M CA 0.558 55.900 55.300 0.070 0.000 1.086 74 M CB 0.214 32.858 32.600 0.073 0.000 1.465 74 M HN 0.012 nan 8.290 nan 0.000 0.506 75 K N 0.774 121.187 120.400 0.022 0.000 3.100 75 K HA 0.115 4.431 4.320 -0.006 0.000 0.256 75 K C -0.454 176.158 176.600 0.020 0.000 1.146 75 K CA 0.168 56.462 56.287 0.012 0.000 1.233 75 K CB 0.103 32.595 32.500 -0.013 0.000 1.226 75 K HN -0.044 nan 8.250 nan 0.000 0.442 76 T N -0.680 113.897 114.554 0.039 0.000 2.956 76 T HA 0.209 4.555 4.350 -0.006 0.000 0.312 76 T C -2.283 172.447 174.700 0.050 0.000 1.151 76 T CA -1.846 60.275 62.100 0.036 0.000 1.024 76 T CB 1.526 70.414 68.868 0.033 0.000 1.140 76 T HN -0.133 nan 8.240 nan 0.000 0.473 77 P HA -0.050 nan 4.420 nan 0.000 0.215 77 P C 0.871 178.208 177.300 0.061 0.000 1.157 77 P CA 1.207 64.333 63.100 0.044 0.000 0.868 77 P CB 0.288 32.004 31.700 0.026 0.000 0.788 78 E N -0.925 119.305 120.200 0.049 0.000 2.274 78 E HA -0.024 4.322 4.350 -0.006 0.000 0.194 78 E C 2.195 178.832 176.600 0.062 0.000 0.996 78 E CA 1.211 57.640 56.400 0.049 0.000 0.840 78 E CB -1.048 28.670 29.700 0.030 0.000 0.772 78 E HN 0.256 nan 8.360 nan 0.000 0.491 79 G N 1.034 109.875 108.800 0.070 0.000 2.396 79 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.214 79 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.214 79 G C 1.377 176.352 174.900 0.125 0.000 1.166 79 G CA 0.317 45.464 45.100 0.078 0.000 0.793 79 G HN 0.099 nan 8.290 nan 0.000 0.533 80 K N 0.413 120.920 120.400 0.178 0.000 2.063 80 K HA -0.091 4.225 4.320 -0.006 0.000 0.208 80 K C 2.382 179.171 176.600 0.315 0.000 1.048 80 K CA 1.472 57.955 56.287 0.327 0.000 0.928 80 K CB -0.143 32.539 32.500 0.303 0.000 0.713 80 K HN 0.347 nan 8.250 nan 0.000 0.442 81 E N 0.603 120.917 120.200 0.190 0.000 2.058 81 E HA -0.195 4.151 4.350 -0.006 0.000 0.194 81 E C 2.005 178.682 176.600 0.128 0.000 0.997 81 E CA 1.150 57.640 56.400 0.150 0.000 0.801 81 E CB -0.057 29.698 29.700 0.093 0.000 0.746 81 E HN 0.211 nan 8.360 nan 0.000 0.450 82 L N 0.323 121.604 121.223 0.096 0.000 2.046 82 L HA -0.208 4.128 4.340 -0.006 0.000 0.208 82 L C 2.507 179.415 176.870 0.063 0.000 1.077 82 L CA 0.593 55.470 54.840 0.061 0.000 0.747 82 L CB -0.257 41.824 42.059 0.036 0.000 0.896 82 L HN 0.183 nan 8.230 nan 0.000 0.432 83 L N -0.194 121.075 121.223 0.077 0.000 2.042 83 L HA -0.263 4.073 4.340 -0.006 0.000 0.210 83 L C 2.535 179.434 176.870 0.049 0.000 1.076 83 L CA 1.663 56.516 54.840 0.022 0.000 0.749 83 L CB -0.273 41.695 42.059 -0.152 0.000 0.893 83 L HN 0.230 nan 8.230 nan 0.000 0.432 84 E N -1.042 119.263 120.200 0.175 0.000 2.085 84 E HA -0.293 4.053 4.350 -0.006 0.000 0.194 84 E C 2.181 178.831 176.600 0.083 0.000 0.994 84 E CA 1.527 58.040 56.400 0.189 0.000 0.801 84 E CB -0.128 29.707 29.700 0.224 0.000 0.743 84 E HN 0.613 nan 8.360 nan 0.000 0.453 85 Q N -0.078 119.763 119.800 0.068 0.000 2.084 85 Q HA -0.138 4.198 4.340 -0.006 0.000 0.202 85 Q C 2.224 178.238 176.000 0.023 0.000 0.978 85 Q CA 1.204 57.030 55.803 0.037 0.000 0.844 85 Q CB -0.153 28.604 28.738 0.033 0.000 0.898 85 Q HN 0.383 nan 8.270 nan 0.000 0.426 86 M N 0.122 119.735 119.600 0.022 0.000 2.175 86 M HA -0.111 4.365 4.480 -0.006 0.000 0.264 86 M C 2.142 178.451 176.300 0.015 0.000 1.063 86 M CA 1.202 56.505 55.300 0.005 0.000 1.119 86 M CB -0.172 32.419 32.600 -0.014 0.000 1.377 86 M HN 0.193 nan 8.290 nan 0.000 0.415 87 I N 0.079 120.669 120.570 0.034 0.000 2.361 87 I HA -0.280 3.886 4.170 -0.006 0.000 0.251 87 I C 2.159 178.291 176.117 0.025 0.000 1.133 87 I CA 1.286 62.613 61.300 0.045 0.000 1.413 87 I CB -0.300 37.734 38.000 0.057 0.000 1.073 87 I HN 0.249 nan 8.210 nan 0.000 0.424 88 K N 0.632 121.040 120.400 0.013 0.000 2.283 88 K HA -0.088 4.228 4.320 -0.006 0.000 0.202 88 K C 1.649 178.250 176.600 0.000 0.000 1.048 88 K CA 0.831 57.119 56.287 0.001 0.000 0.948 88 K CB 0.129 32.629 32.500 -0.002 0.000 0.742 88 K HN 0.274 nan 8.250 nan 0.000 0.458 89 K N -0.262 120.140 120.400 0.002 0.000 2.367 89 K HA 0.161 4.477 4.320 -0.006 0.000 0.194 89 K C 0.299 176.897 176.600 -0.003 0.000 1.027 89 K CA -0.050 56.235 56.287 -0.003 0.000 1.075 89 K CB 1.020 33.516 32.500 -0.006 0.000 0.845 89 K HN -0.015 nan 8.250 nan 0.000 0.529 90 A N 1.544 124.367 122.820 0.005 0.000 2.304 90 A HA 0.176 4.493 4.320 -0.006 0.000 0.301 90 A C 0.273 177.865 177.584 0.015 0.000 1.132 90 A CA -0.486 51.557 52.037 0.009 0.000 0.819 90 A CB 0.631 19.646 19.000 0.025 0.000 1.094 90 A HN 0.015 nan 8.150 nan 0.000 0.492 91 D N -0.113 120.292 120.400 0.009 0.000 2.201 91 D HA 0.076 4.712 4.640 -0.006 0.000 0.209 91 D C 0.421 176.739 176.300 0.030 0.000 0.961 91 D CA 1.601 55.608 54.000 0.011 0.000 0.861 91 D CB 0.578 41.375 40.800 -0.006 0.000 0.997 91 D HN 0.403 nan 8.370 nan 0.000 0.486 92 V N 0.220 120.151 119.914 0.029 0.000 2.841 92 V HA 0.520 4.637 4.120 -0.006 0.000 0.310 92 V C -1.443 174.687 176.094 0.061 0.000 1.090 92 V CA -0.849 61.477 62.300 0.044 0.000 0.930 92 V CB 2.616 34.452 31.823 0.023 0.000 1.014 92 V HN -0.055 nan 8.190 nan 0.000 0.425 93 M N 6.249 125.908 119.600 0.099 0.000 2.294 93 M HA 0.760 5.236 4.480 -0.006 0.000 0.335 93 M C -1.828 174.557 176.300 0.142 0.000 1.079 93 M CA -0.524 54.871 55.300 0.159 0.000 0.982 93 M CB 1.687 34.423 32.600 0.226 0.000 1.651 93 M HN 0.640 nan 8.290 nan 0.000 0.437 94 V N 4.042 124.051 119.914 0.159 0.000 2.540 94 V HA 0.633 4.749 4.120 -0.006 0.000 0.302 94 V C -0.969 175.222 176.094 0.162 0.000 1.035 94 V CA -0.528 61.836 62.300 0.107 0.000 0.873 94 V CB 1.798 33.648 31.823 0.044 0.000 0.992 94 V HN 0.920 nan 8.190 nan 0.000 0.428 95 E N 2.869 123.123 120.200 0.090 0.000 2.356 95 E HA 0.576 4.922 4.350 -0.006 0.000 0.275 95 E C -0.756 175.835 176.600 -0.015 0.000 0.904 95 E CA -0.850 55.583 56.400 0.054 0.000 0.757 95 E CB 1.854 31.594 29.700 0.067 0.000 1.232 95 E HN 0.534 nan 8.360 nan 0.000 0.442 96 N N 2.658 121.299 118.700 -0.098 0.000 2.598 96 N HA 0.166 4.902 4.740 -0.006 0.000 0.295 96 N C -1.382 174.142 175.510 0.023 0.000 1.729 96 N CA -0.452 52.564 53.050 -0.056 0.000 0.877 96 N CB -0.488 37.939 38.487 -0.100 0.000 1.405 96 N HN 0.391 nan 8.380 nan 0.000 0.491 97 F N 0.660 120.719 119.950 0.181 0.000 2.352 97 F HA 0.568 5.091 4.527 -0.007 0.000 0.304 97 F C 1.942 177.800 175.800 0.097 0.000 1.215 97 F CA -0.496 57.606 58.000 0.170 0.000 1.121 97 F CB 0.535 39.550 39.000 0.024 0.000 1.329 97 F HN 0.058 nan 8.300 nan 0.000 0.528 98 G N 0.477 109.468 108.800 0.318 0.000 2.594 98 G HA2 0.287 4.243 3.960 -0.006 0.000 0.243 98 G HA3 0.287 4.243 3.960 -0.006 0.000 0.243 98 G C -2.739 172.242 174.900 0.134 0.000 1.229 98 G CA -1.128 44.070 45.100 0.164 0.000 0.843 98 G HN 0.218 nan 8.290 nan 0.000 0.578 99 P HA 0.111 nan 4.420 nan 0.000 0.260 99 P C 1.052 178.402 177.300 0.082 0.000 1.172 99 P CA 1.594 64.771 63.100 0.128 0.000 0.760 99 P CB 0.717 32.534 31.700 0.195 0.000 0.773 100 G N 2.874 111.720 108.800 0.077 0.000 2.212 100 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.266 100 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.266 100 G C 1.203 176.120 174.900 0.028 0.000 0.978 100 G CA 0.570 45.691 45.100 0.036 0.000 0.632 100 G HN 0.676 nan 8.290 nan 0.000 0.537 101 A N 0.088 122.935 122.820 0.044 0.000 1.877 101 A HA 0.248 4.564 4.320 -0.006 0.000 0.216 101 A C 2.382 179.974 177.584 0.013 0.000 1.186 101 A CA 1.902 53.945 52.037 0.009 0.000 0.620 101 A CB -0.392 18.617 19.000 0.016 0.000 0.822 101 A HN 0.855 nan 8.150 nan 0.000 0.443 102 L N -0.562 120.695 121.223 0.056 0.000 2.093 102 L HA -0.176 4.161 4.340 -0.006 0.000 0.208 102 L C 1.863 178.798 176.870 0.109 0.000 1.085 102 L CA 1.908 56.783 54.840 0.059 0.000 0.755 102 L CB -0.651 41.433 42.059 0.041 0.000 0.904 102 L HN 0.374 nan 8.230 nan 0.000 0.435 103 D N -0.148 120.305 120.400 0.087 0.000 2.123 103 D HA -0.208 4.428 4.640 -0.006 0.000 0.196 103 D C 2.235 178.551 176.300 0.027 0.000 0.992 103 D CA 1.157 55.200 54.000 0.071 0.000 0.833 103 D CB -0.100 40.735 40.800 0.058 0.000 0.954 103 D HN 0.219 nan 8.370 nan 0.000 0.455 104 R N -0.298 120.209 120.500 0.011 0.000 2.120 104 R HA 0.040 4.376 4.340 -0.006 0.000 0.234 104 R C 2.281 178.575 176.300 -0.011 0.000 1.123 104 R CA 0.766 56.857 56.100 -0.016 0.000 0.975 104 R CB -0.127 30.157 30.300 -0.027 0.000 0.866 104 R HN 0.210 nan 8.270 nan 0.000 0.446 105 M N -1.121 118.501 119.600 0.035 0.000 2.557 105 M HA 0.017 4.493 4.480 -0.006 0.000 0.259 105 M C 1.037 177.353 176.300 0.027 0.000 1.086 105 M CA 1.214 56.570 55.300 0.093 0.000 1.096 105 M CB 0.570 33.294 32.600 0.207 0.000 1.424 105 M HN 0.523 nan 8.290 nan 0.000 0.488 106 G N -0.239 108.519 108.800 -0.071 0.000 2.179 106 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.220 106 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.220 106 G C 0.049 174.736 174.900 -0.355 0.000 0.990 106 G CA -0.603 44.316 45.100 -0.303 0.000 0.646 106 G HN 0.424 nan 8.290 nan 0.000 0.517 107 F N 3.484 123.487 119.950 0.089 0.000 2.640 107 F HA 0.393 4.916 4.527 -0.006 0.000 0.331 107 F C 1.589 177.471 175.800 0.136 0.000 1.200 107 F CA 0.155 58.253 58.000 0.164 0.000 1.278 107 F CB 0.005 39.045 39.000 0.068 0.000 1.571 107 F HN 0.189 nan 8.300 nan 0.000 0.576 108 T N -2.992 111.691 114.554 0.216 0.000 2.903 108 T HA -0.181 4.165 4.350 -0.006 0.000 0.314 108 T C 1.335 176.217 174.700 0.303 0.000 1.078 108 T CA -0.617 61.612 62.100 0.216 0.000 1.114 108 T CB 0.828 69.775 68.868 0.132 0.000 0.987 108 T HN 0.675 nan 8.240 nan 0.000 0.548 109 W N 2.461 123.820 121.300 0.099 0.000 2.318 109 W HA -0.224 4.432 4.660 -0.006 0.000 0.313 109 W C 1.748 178.317 176.519 0.084 0.000 1.221 109 W CA 1.695 59.090 57.345 0.083 0.000 1.266 109 W CB -0.099 29.398 29.460 0.062 0.000 1.150 109 W HN 0.895 nan 8.180 nan 0.000 0.496 110 E N -0.346 119.813 120.200 -0.068 0.000 2.070 110 E HA -0.313 4.033 4.350 -0.006 0.000 0.197 110 E C 1.897 178.417 176.600 -0.133 0.000 1.004 110 E CA 1.863 58.134 56.400 -0.216 0.000 0.805 110 E CB -1.027 28.642 29.700 -0.052 0.000 0.744 110 E HN 0.352 nan 8.360 nan 0.000 0.451 111 Y N 1.379 121.598 120.300 -0.135 0.000 2.200 111 Y HA -0.138 4.408 4.550 -0.007 0.000 0.290 111 Y C 2.056 177.906 175.900 -0.082 0.000 1.137 111 Y CA 0.889 58.920 58.100 -0.115 0.000 1.163 111 Y CB -0.279 38.103 38.460 -0.129 0.000 0.988 111 Y HN -0.065 nan 8.280 nan 0.000 0.518 112 I N -0.041 120.479 120.570 -0.084 0.000 2.226 112 I HA -0.381 3.785 4.170 -0.006 0.000 0.245 112 I C 2.436 178.402 176.117 -0.252 0.000 1.100 112 I CA 1.583 62.827 61.300 -0.093 0.000 1.374 112 I CB -0.509 37.600 38.000 0.181 0.000 1.057 112 I HN 0.272 nan 8.210 nan 0.000 0.413 113 Q N 0.266 119.759 119.800 -0.512 0.000 2.112 113 Q HA -0.308 4.028 4.340 -0.006 0.000 0.206 113 Q C 2.171 177.989 176.000 -0.302 0.000 0.987 113 Q CA 1.962 57.433 55.803 -0.552 0.000 0.858 113 Q CB -0.249 28.009 28.738 -0.801 0.000 0.905 113 Q HN 0.537 nan 8.270 nan 0.000 0.420 114 E N 0.584 120.623 120.200 -0.270 0.000 2.077 114 E HA -0.182 4.164 4.350 -0.006 0.000 0.193 114 E C 2.014 178.497 176.600 -0.195 0.000 0.989 114 E CA 0.693 56.980 56.400 -0.188 0.000 0.800 114 E CB 0.005 29.630 29.700 -0.124 0.000 0.746 114 E HN 0.308 nan 8.360 nan 0.000 0.452 115 L N 0.091 121.144 121.223 -0.283 0.000 2.083 115 L HA -0.107 4.229 4.340 -0.006 0.000 0.209 115 L C 1.046 177.846 176.870 -0.116 0.000 1.083 115 L CA 0.641 55.350 54.840 -0.219 0.000 0.752 115 L CB -0.124 41.783 42.059 -0.253 0.000 0.899 115 L HN 0.115 nan 8.230 nan 0.000 0.433 116 N N -1.504 117.133 118.700 -0.106 0.000 2.699 116 N HA 0.145 4.881 4.740 -0.006 0.000 0.271 116 N C -2.364 173.111 175.510 -0.058 0.000 1.216 116 N CA -1.267 51.749 53.050 -0.057 0.000 0.844 116 N CB 1.439 39.914 38.487 -0.020 0.000 1.462 116 N HN -0.301 nan 8.380 nan 0.000 0.555 117 P HA 0.036 nan 4.420 nan 0.000 0.225 117 P C 0.728 178.030 177.300 0.004 0.000 1.148 117 P CA 0.886 63.956 63.100 -0.049 0.000 0.779 117 P CB 0.393 32.066 31.700 -0.044 0.000 0.780 118 R N -1.098 119.408 120.500 0.010 0.000 2.280 118 R HA 0.148 4.484 4.340 -0.006 0.000 0.195 118 R C 0.665 177.001 176.300 0.060 0.000 0.935 118 R CA -0.073 56.042 56.100 0.024 0.000 1.033 118 R CB -0.174 30.124 30.300 -0.003 0.000 0.964 118 R HN 0.101 nan 8.270 nan 0.000 0.489 119 V N 1.888 121.854 119.914 0.086 0.000 2.686 119 V HA 0.176 4.292 4.120 -0.006 0.000 0.295 119 V C -0.051 176.170 176.094 0.212 0.000 1.055 119 V CA -0.178 62.196 62.300 0.123 0.000 1.050 119 V CB 0.886 32.781 31.823 0.121 0.000 0.984 119 V HN 0.044 nan 8.190 nan 0.000 0.482 120 I N 6.713 127.369 120.570 0.144 0.000 2.336 120 I HA 0.334 4.500 4.170 -0.006 0.000 0.292 120 I C -0.426 175.740 176.117 0.081 0.000 0.991 120 I CA -0.436 60.923 61.300 0.099 0.000 1.227 120 I CB 1.577 39.598 38.000 0.035 0.000 1.366 120 I HN 0.477 nan 8.210 nan 0.000 0.466 121 L N 7.503 128.725 121.223 -0.002 0.000 2.289 121 L HA 0.796 5.132 4.340 -0.006 0.000 0.285 121 L C -0.326 176.478 176.870 -0.110 0.000 1.049 121 L CA 0.050 54.881 54.840 -0.016 0.000 0.804 121 L CB 1.174 43.241 42.059 0.013 0.000 1.195 121 L HN 0.676 nan 8.230 nan 0.000 0.428 122 A N 3.632 126.429 122.820 -0.037 0.000 2.343 122 A HA 0.789 5.105 4.320 -0.006 0.000 0.308 122 A C -0.774 176.798 177.584 -0.020 0.000 1.092 122 A CA -0.083 51.927 52.037 -0.044 0.000 0.751 122 A CB 1.370 20.358 19.000 -0.019 0.000 1.203 122 A HN 0.857 nan 8.150 nan 0.000 0.452 123 S N 1.502 117.183 115.700 -0.032 0.000 2.549 123 S HA 0.746 5.212 4.470 -0.006 0.000 0.280 123 S C -1.104 173.485 174.600 -0.019 0.000 1.109 123 S CA -0.543 57.649 58.200 -0.014 0.000 0.905 123 S CB 1.612 64.808 63.200 -0.006 0.000 1.081 123 S HN 0.998 nan 8.310 nan 0.000 0.477 124 V N 3.851 123.753 119.914 -0.020 0.000 2.435 124 V HA 0.669 4.786 4.120 -0.006 0.000 0.290 124 V C -0.304 175.774 176.094 -0.026 0.000 1.030 124 V CA -0.587 61.693 62.300 -0.032 0.000 0.881 124 V CB 1.631 33.425 31.823 -0.048 0.000 0.983 124 V HN 0.885 nan 8.190 nan 0.000 0.445 125 K N 2.300 122.679 120.400 -0.034 0.000 2.409 125 K HA 0.530 4.846 4.320 -0.006 0.000 0.252 125 K C 1.110 177.663 176.600 -0.078 0.000 1.036 125 K CA -0.213 56.059 56.287 -0.025 0.000 0.871 125 K CB 1.832 34.342 32.500 0.016 0.000 1.374 125 K HN 0.611 nan 8.250 nan 0.000 0.459 126 G N -0.112 108.644 108.800 -0.073 0.000 2.404 126 G HA2 -0.106 3.850 3.960 -0.006 0.000 0.215 126 G HA3 -0.106 3.850 3.960 -0.006 0.000 0.215 126 G C -0.086 174.555 174.900 -0.433 0.000 1.174 126 G CA 1.269 46.243 45.100 -0.209 0.000 0.780 126 G HN 0.382 nan 8.290 nan 0.000 0.537 127 Y N -0.798 119.409 120.300 -0.155 0.000 2.570 127 Y HA 0.644 5.190 4.550 -0.006 0.000 0.345 127 Y C 0.471 176.285 175.900 -0.144 0.000 1.014 127 Y CA -1.079 56.862 58.100 -0.265 0.000 1.063 127 Y CB 1.782 39.972 38.460 -0.449 0.000 1.272 127 Y HN 0.218 nan 8.280 nan 0.000 0.477 128 A N 1.113 123.966 122.820 0.054 0.000 2.425 128 A HA 0.162 4.478 4.320 -0.006 0.000 0.242 128 A C 0.063 177.705 177.584 0.096 0.000 1.077 128 A CA -0.473 51.607 52.037 0.071 0.000 0.781 128 A CB 0.100 19.153 19.000 0.089 0.000 1.020 128 A HN 0.785 nan 8.150 nan 0.000 0.494 129 E N 0.118 120.354 120.200 0.060 0.000 2.376 129 E HA 0.348 4.694 4.350 -0.006 0.000 0.266 129 E C 1.142 177.774 176.600 0.053 0.000 1.009 129 E CA 0.967 57.398 56.400 0.051 0.000 0.902 129 E CB 0.076 29.802 29.700 0.043 0.000 0.972 129 E HN 1.336 nan 8.360 nan 0.000 0.439 130 G N 3.808 112.629 108.800 0.034 0.000 2.213 130 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.226 130 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.226 130 G C 0.208 175.118 174.900 0.016 0.000 0.992 130 G CA 0.182 45.292 45.100 0.018 0.000 0.632 130 G HN 0.760 nan 8.290 nan 0.000 0.511 131 H N 1.210 120.251 119.070 -0.048 0.000 2.790 131 H HA 0.497 5.049 4.556 -0.006 0.000 0.358 131 H C 1.834 177.080 175.328 -0.136 0.000 1.103 131 H CA 0.784 56.797 56.048 -0.057 0.000 1.426 131 H CB 1.338 31.105 29.762 0.008 0.000 1.424 131 H HN 0.325 nan 8.280 nan 0.000 0.599 132 A N 4.399 127.107 122.820 -0.186 0.000 1.986 132 A HA -0.224 4.092 4.320 -0.006 0.000 0.220 132 A C 1.560 179.091 177.584 -0.088 0.000 1.171 132 A CA 1.638 53.603 52.037 -0.120 0.000 0.640 132 A CB -0.099 18.805 19.000 -0.160 0.000 0.811 132 A HN 0.752 nan 8.150 nan 0.000 0.451 133 N N -0.577 118.115 118.700 -0.014 0.000 2.276 133 N HA 0.072 4.808 4.740 -0.006 0.000 0.212 133 N C 1.010 176.287 175.510 -0.388 0.000 1.127 133 N CA 0.378 53.170 53.050 -0.429 0.000 0.834 133 N CB 0.167 37.936 38.487 -1.197 0.000 1.014 133 N HN 0.698 nan 8.380 nan 0.000 0.491 134 E N 0.385 120.458 120.200 -0.213 0.000 2.172 134 E HA -0.252 4.094 4.350 -0.006 0.000 0.213 134 E C 0.449 176.982 176.600 -0.112 0.000 1.051 134 E CA 1.522 57.807 56.400 -0.193 0.000 0.860 134 E CB 0.072 29.498 29.700 -0.455 0.000 0.755 134 E HN 0.440 nan 8.360 nan 0.000 0.462 135 H N -0.858 118.223 119.070 0.017 0.000 2.539 135 H HA 0.190 4.742 4.556 -0.007 0.000 0.269 135 H C 0.101 175.450 175.328 0.034 0.000 0.980 135 H CA 0.151 56.215 56.048 0.027 0.000 1.152 135 H CB -0.196 29.575 29.762 0.015 0.000 1.407 135 H HN 0.131 nan 8.280 nan 0.000 0.564 136 L N 1.094 122.389 121.223 0.122 0.000 2.395 136 L HA 0.208 4.544 4.340 -0.006 0.000 0.269 136 L C 0.634 177.583 176.870 0.133 0.000 1.133 136 L CA -0.313 54.599 54.840 0.120 0.000 0.812 136 L CB 1.092 43.212 42.059 0.101 0.000 1.125 136 L HN -0.131 nan 8.230 nan 0.000 0.452 137 K N 1.783 122.233 120.400 0.083 0.000 2.234 137 K HA 0.511 4.827 4.320 -0.006 0.000 0.282 137 K C -1.056 175.537 176.600 -0.011 0.000 1.039 137 K CA -0.405 55.892 56.287 0.017 0.000 0.928 137 K CB 1.667 34.165 32.500 -0.005 0.000 1.039 137 K HN 0.260 nan 8.250 nan 0.000 0.470 138 V N 4.362 124.218 119.914 -0.097 0.000 2.577 138 V HA 0.314 4.430 4.120 -0.006 0.000 0.303 138 V C -1.144 174.842 176.094 -0.180 0.000 1.042 138 V CA -0.945 61.305 62.300 -0.083 0.000 0.872 138 V CB 1.045 32.815 31.823 -0.090 0.000 0.998 138 V HN 0.638 nan 8.190 nan 0.000 0.423 139 Y N 1.177 121.494 120.300 0.029 0.000 2.534 139 Y HA 0.373 4.920 4.550 -0.006 0.000 0.329 139 Y C 1.417 177.321 175.900 0.008 0.000 1.154 139 Y CA -0.236 57.885 58.100 0.034 0.000 1.192 139 Y CB 1.253 39.763 38.460 0.083 0.000 1.275 139 Y HN 0.772 nan 8.280 nan 0.000 0.491 140 E N 1.177 121.503 120.200 0.209 0.000 2.504 140 E HA -0.401 3.945 4.350 -0.006 0.000 0.252 140 E C 1.158 177.794 176.600 0.060 0.000 1.018 140 E CA 2.788 59.245 56.400 0.095 0.000 1.151 140 E CB -0.414 29.337 29.700 0.084 0.000 1.081 140 E HN 0.756 nan 8.360 nan 0.000 0.509 141 N N -0.764 117.980 118.700 0.073 0.000 2.409 141 N HA -0.049 4.687 4.740 -0.006 0.000 0.179 141 N C 1.862 177.398 175.510 0.044 0.000 1.032 141 N CA 1.051 54.129 53.050 0.045 0.000 0.898 141 N CB -0.148 38.365 38.487 0.043 0.000 0.971 141 N HN 0.126 nan 8.380 nan 0.000 0.441 142 V N 1.569 121.523 119.914 0.067 0.000 2.332 142 V HA -0.231 3.885 4.120 -0.006 0.000 0.248 142 V C 2.380 178.472 176.094 -0.004 0.000 1.055 142 V CA 1.976 64.309 62.300 0.056 0.000 1.038 142 V CB -0.853 31.022 31.823 0.087 0.000 0.651 142 V HN 0.303 nan 8.190 nan 0.000 0.450 143 A N -1.219 121.574 122.820 -0.046 0.000 1.929 143 A HA -0.190 4.126 4.320 -0.006 0.000 0.216 143 A C 2.168 179.707 177.584 -0.076 0.000 1.176 143 A CA 1.274 53.237 52.037 -0.122 0.000 0.628 143 A CB -0.372 18.542 19.000 -0.143 0.000 0.816 143 A HN 0.600 nan 8.150 nan 0.000 0.444 144 Q N -0.770 119.011 119.800 -0.033 0.000 2.135 144 Q HA -0.212 4.124 4.340 -0.006 0.000 0.204 144 Q C 2.297 178.294 176.000 -0.005 0.000 0.981 144 Q CA 1.754 57.547 55.803 -0.017 0.000 0.856 144 Q CB -0.455 28.281 28.738 -0.002 0.000 0.902 144 Q HN 0.765 nan 8.270 nan 0.000 0.425 145 C N 0.287 119.591 119.300 0.008 0.000 2.476 145 C HA -0.082 4.374 4.460 -0.006 0.000 0.278 145 C C 3.159 178.169 174.990 0.033 0.000 1.274 145 C CA 1.075 60.110 59.018 0.028 0.000 1.713 145 C CB -0.971 26.794 27.740 0.043 0.000 2.039 145 C HN 0.656 nan 8.230 nan 0.000 0.484 146 S N 0.820 116.532 115.700 0.020 0.000 2.447 146 S HA -0.020 4.446 4.470 -0.006 0.000 0.233 146 S C 1.660 176.272 174.600 0.019 0.000 1.006 146 S CA 1.607 59.831 58.200 0.040 0.000 0.957 146 S CB -0.528 62.657 63.200 -0.026 0.000 0.773 146 S HN 0.632 nan 8.310 nan 0.000 0.507 147 G N -0.594 108.195 108.800 -0.018 0.000 3.126 147 G HA2 0.481 4.437 3.960 -0.006 0.000 0.224 147 G HA3 0.481 4.437 3.960 -0.006 0.000 0.224 147 G C 0.964 175.867 174.900 0.006 0.000 1.142 147 G CA -0.016 45.072 45.100 -0.019 0.000 0.759 147 G HN 1.307 nan 8.290 nan 0.000 0.550 148 G N -0.702 108.111 108.800 0.022 0.000 2.194 148 G HA2 -0.082 3.874 3.960 -0.006 0.000 0.236 148 G HA3 -0.082 3.874 3.960 -0.006 0.000 0.236 148 G C 1.394 176.312 174.900 0.031 0.000 0.987 148 G CA 0.967 46.086 45.100 0.033 0.000 0.635 148 G HN 1.074 nan 8.290 nan 0.000 0.520 149 A N 0.678 123.508 122.820 0.018 0.000 1.872 149 A HA 0.499 4.815 4.320 -0.006 0.000 0.214 149 A C 2.838 180.433 177.584 0.018 0.000 1.187 149 A CA 2.753 54.798 52.037 0.014 0.000 0.614 149 A CB -0.939 18.062 19.000 0.001 0.000 0.826 149 A HN 1.756 nan 8.150 nan 0.000 0.442 150 A N 0.029 122.860 122.820 0.019 0.000 1.908 150 A HA 0.112 4.428 4.320 -0.006 0.000 0.218 150 A C 2.490 180.094 177.584 0.033 0.000 1.181 150 A CA 2.205 54.255 52.037 0.022 0.000 0.627 150 A CB -1.058 17.957 19.000 0.025 0.000 0.818 150 A HN 1.115 nan 8.150 nan 0.000 0.445 151 A N -0.551 122.295 122.820 0.042 0.000 1.978 151 A HA -0.072 4.244 4.320 -0.006 0.000 0.220 151 A C 2.123 179.748 177.584 0.068 0.000 1.170 151 A CA 2.281 54.351 52.037 0.055 0.000 0.636 151 A CB -0.989 18.046 19.000 0.059 0.000 0.810 151 A HN 0.869 nan 8.150 nan 0.000 0.448 152 T N -4.178 110.416 114.554 0.066 0.000 3.134 152 T HA 0.328 4.675 4.350 -0.006 0.000 0.260 152 T C 0.162 174.890 174.700 0.047 0.000 1.027 152 T CA 0.268 62.421 62.100 0.088 0.000 0.913 152 T CB 0.024 68.954 68.868 0.103 0.000 1.046 152 T HN 0.092 nan 8.240 nan 0.000 0.553 153 T N 1.452 116.016 114.554 0.016 0.000 2.848 153 T HA 0.705 5.051 4.350 -0.006 0.000 0.285 153 T C 0.328 175.005 174.700 -0.039 0.000 0.995 153 T CA 0.133 62.216 62.100 -0.029 0.000 0.970 153 T CB 1.374 70.227 68.868 -0.024 0.000 0.976 153 T HN 0.779 nan 8.240 nan 0.000 0.441 154 G N 2.406 111.141 108.800 -0.108 0.000 2.352 154 G HA2 0.066 4.022 3.960 -0.006 0.000 0.324 154 G HA3 0.066 4.022 3.960 -0.006 0.000 0.324 154 G C -1.496 173.254 174.900 -0.251 0.000 1.249 154 G CA -1.003 44.047 45.100 -0.083 0.000 1.053 154 G HN 0.567 nan 8.290 nan 0.000 0.492 155 F N 0.299 120.124 119.950 -0.209 0.000 2.483 155 F HA 0.532 5.056 4.527 -0.006 0.000 0.329 155 F C 1.514 177.129 175.800 -0.308 0.000 1.064 155 F CA 0.131 57.864 58.000 -0.445 0.000 0.986 155 F CB 1.310 39.869 39.000 -0.735 0.000 1.218 155 F HN 0.752 nan 8.300 nan 0.000 0.484 156 W N -0.117 121.317 121.300 0.223 0.000 2.392 156 W HA -0.083 4.574 4.660 -0.005 0.000 0.279 156 W C 0.916 177.498 176.519 0.106 0.000 1.225 156 W CA 1.014 58.431 57.345 0.121 0.000 1.233 156 W CB -0.787 28.720 29.460 0.078 0.000 1.122 156 W HN 0.398 nan 8.180 nan 0.000 0.561 157 D N -0.389 119.931 120.400 -0.133 0.000 2.424 157 D HA 0.313 4.949 4.640 -0.006 0.000 0.220 157 D C 0.710 176.981 176.300 -0.048 0.000 1.150 157 D CA 0.056 54.056 54.000 -0.001 0.000 0.831 157 D CB -0.234 40.589 40.800 0.038 0.000 0.981 157 D HN 0.155 nan 8.370 nan 0.000 0.500 158 G N 0.372 109.148 108.800 -0.041 0.000 3.042 158 G HA2 0.624 4.580 3.960 -0.006 0.000 0.278 158 G HA3 0.624 4.580 3.960 -0.006 0.000 0.278 158 G C -2.883 172.027 174.900 0.017 0.000 1.371 158 G CA -1.423 43.667 45.100 -0.018 0.000 1.009 158 G HN -0.051 nan 8.290 nan 0.000 0.523 159 P HA 0.356 nan 4.420 nan 0.000 0.276 159 P C -2.764 174.555 177.300 0.031 0.000 1.252 159 P CA -1.372 61.743 63.100 0.026 0.000 0.802 159 P CB 0.442 32.153 31.700 0.019 0.000 1.035 160 P HA 0.070 nan 4.420 nan 0.000 0.263 160 P C -0.455 176.859 177.300 0.024 0.000 1.175 160 P CA 0.904 64.024 63.100 0.033 0.000 0.761 160 P CB -0.003 31.718 31.700 0.036 0.000 0.794 161 T N 1.847 116.412 114.554 0.018 0.000 2.848 161 T HA 0.413 4.759 4.350 -0.006 0.000 0.285 161 T C -0.136 174.566 174.700 0.003 0.000 0.995 161 T CA -0.643 61.463 62.100 0.010 0.000 0.970 161 T CB 1.044 69.917 68.868 0.007 0.000 0.976 161 T HN 0.264 nan 8.240 nan 0.000 0.441 162 V N 1.465 121.381 119.914 0.003 0.000 2.834 162 V HA 0.724 4.840 4.120 -0.006 0.000 0.301 162 V C 0.579 176.666 176.094 -0.010 0.000 1.066 162 V CA -0.609 61.691 62.300 -0.000 0.000 1.052 162 V CB 1.486 33.312 31.823 0.005 0.000 1.021 162 V HN 0.828 nan 8.190 nan 0.000 0.480 163 S N 2.651 118.343 115.700 -0.014 0.000 2.565 163 S HA 0.516 4.982 4.470 -0.006 0.000 0.274 163 S C 1.346 175.934 174.600 -0.020 0.000 1.309 163 S CA 0.084 58.271 58.200 -0.022 0.000 1.043 163 S CB 1.002 64.188 63.200 -0.023 0.000 0.939 163 S HN 1.402 nan 8.310 nan 0.000 0.504 164 G N 2.736 111.520 108.800 -0.026 0.000 2.471 164 G HA2 0.215 4.172 3.960 -0.006 0.000 0.219 164 G HA3 0.215 4.172 3.960 -0.006 0.000 0.219 164 G C 0.571 175.457 174.900 -0.024 0.000 1.125 164 G CA 0.490 45.575 45.100 -0.026 0.000 0.775 164 G HN 1.041 nan 8.290 nan 0.000 0.548 165 A N 0.204 123.011 122.820 -0.022 0.000 2.407 165 A HA 0.619 4.935 4.320 -0.006 0.000 0.248 165 A C 0.917 178.499 177.584 -0.003 0.000 1.082 165 A CA 0.356 52.385 52.037 -0.013 0.000 0.785 165 A CB 0.516 19.507 19.000 -0.015 0.000 1.020 165 A HN 0.897 nan 8.150 nan 0.000 0.489 166 A N 2.775 125.601 122.820 0.011 0.000 3.091 166 A HA 0.420 4.736 4.320 -0.006 0.000 0.264 166 A C 1.054 178.651 177.584 0.022 0.000 1.673 166 A CA -0.366 51.682 52.037 0.019 0.000 1.362 166 A CB -0.921 18.105 19.000 0.042 0.000 1.137 166 A HN 0.851 nan 8.150 nan 0.000 0.617 167 L N 0.206 121.435 121.223 0.010 0.000 2.127 167 L HA -0.189 4.147 4.340 -0.006 0.000 0.211 167 L C 2.613 179.477 176.870 -0.009 0.000 1.089 167 L CA 1.606 56.450 54.840 0.005 0.000 0.757 167 L CB -0.339 41.717 42.059 -0.006 0.000 0.899 167 L HN 0.645 nan 8.230 nan 0.000 0.434 168 G N -1.206 107.587 108.800 -0.013 0.000 2.411 168 G HA2 -0.091 3.865 3.960 -0.006 0.000 0.213 168 G HA3 -0.091 3.865 3.960 -0.006 0.000 0.213 168 G C 1.471 176.356 174.900 -0.026 0.000 1.166 168 G CA 0.078 45.159 45.100 -0.032 0.000 0.802 168 G HN 0.228 nan 8.290 nan 0.000 0.533 169 E N 0.639 120.836 120.200 -0.005 0.000 2.062 169 E HA 0.067 4.413 4.350 -0.006 0.000 0.196 169 E C 2.822 179.428 176.600 0.010 0.000 0.949 169 E CA 0.423 56.814 56.400 -0.015 0.000 0.889 169 E CB -0.607 29.076 29.700 -0.028 0.000 0.928 169 E HN 0.180 nan 8.360 nan 0.000 0.476 170 S N 1.875 117.607 115.700 0.052 0.000 2.383 170 S HA -0.185 4.281 4.470 -0.006 0.000 0.229 170 S C 1.781 176.438 174.600 0.095 0.000 1.030 170 S CA 1.531 59.796 58.200 0.109 0.000 1.002 170 S CB -0.380 62.927 63.200 0.178 0.000 0.829 170 S HN 0.237 nan 8.310 nan 0.000 0.467 171 N N 1.353 120.105 118.700 0.087 0.000 2.149 171 N HA -0.074 4.662 4.740 -0.006 0.000 0.188 171 N C 1.620 177.252 175.510 0.204 0.000 1.019 171 N CA 1.814 54.948 53.050 0.139 0.000 0.857 171 N CB -0.413 38.138 38.487 0.106 0.000 0.997 171 N HN 0.190 nan 8.380 nan 0.000 0.426 172 S N -1.023 114.727 115.700 0.085 0.000 2.368 172 S HA -0.005 4.461 4.470 -0.006 0.000 0.225 172 S C 1.892 176.541 174.600 0.083 0.000 1.030 172 S CA 1.118 59.347 58.200 0.049 0.000 0.999 172 S CB -0.888 62.296 63.200 -0.027 0.000 0.844 172 S HN 0.645 nan 8.310 nan 0.000 0.459 173 G N 1.633 110.472 108.800 0.064 0.000 2.418 173 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.217 173 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.217 173 G C 1.350 176.295 174.900 0.075 0.000 1.158 173 G CA 0.776 45.908 45.100 0.053 0.000 0.771 173 G HN 0.299 nan 8.290 nan 0.000 0.545 174 M N 0.209 119.868 119.600 0.098 0.000 2.132 174 M HA 0.011 4.487 4.480 -0.006 0.000 0.263 174 M C 2.179 178.501 176.300 0.038 0.000 1.065 174 M CA 1.157 56.504 55.300 0.077 0.000 1.122 174 M CB -1.338 31.302 32.600 0.067 0.000 1.365 174 M HN 0.311 nan 8.290 nan 0.000 0.411 175 H N -0.343 118.742 119.070 0.026 0.000 2.387 175 H HA -0.093 4.459 4.556 -0.007 0.000 0.299 175 H C 1.850 177.180 175.328 0.003 0.000 1.090 175 H CA 1.324 57.380 56.048 0.013 0.000 1.332 175 H CB -0.191 29.572 29.762 0.002 0.000 1.386 175 H HN 0.133 nan 8.280 nan 0.000 0.516 176 L N 0.031 121.323 121.223 0.115 0.000 2.131 176 L HA -0.153 4.183 4.340 -0.006 0.000 0.210 176 L C 2.307 179.194 176.870 0.027 0.000 1.092 176 L CA 1.458 56.328 54.840 0.050 0.000 0.759 176 L CB -0.466 41.608 42.059 0.026 0.000 0.903 176 L HN 0.333 nan 8.230 nan 0.000 0.435 177 M N -1.313 118.303 119.600 0.028 0.000 2.117 177 M HA -0.218 4.259 4.480 -0.006 0.000 0.262 177 M C 2.157 178.452 176.300 -0.009 0.000 1.065 177 M CA 1.828 57.135 55.300 0.011 0.000 1.114 177 M CB -0.144 32.474 32.600 0.029 0.000 1.361 177 M HN 0.273 nan 8.290 nan 0.000 0.408 178 I N -0.058 120.504 120.570 -0.014 0.000 2.151 178 I HA -0.255 3.911 4.170 -0.006 0.000 0.243 178 I C 2.503 178.614 176.117 -0.010 0.000 1.080 178 I CA 1.575 62.860 61.300 -0.026 0.000 1.339 178 I CB -1.158 36.819 38.000 -0.039 0.000 1.039 178 I HN 0.489 nan 8.210 nan 0.000 0.409 179 G N 0.943 109.746 108.800 0.005 0.000 2.418 179 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.217 179 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.217 179 G C 1.704 176.598 174.900 -0.011 0.000 1.158 179 G CA 0.647 45.746 45.100 -0.000 0.000 0.771 179 G HN 0.320 nan 8.290 nan 0.000 0.545 180 I N 0.321 120.885 120.570 -0.011 0.000 2.179 180 I HA -0.119 4.047 4.170 -0.006 0.000 0.242 180 I C 2.722 178.834 176.117 -0.008 0.000 1.088 180 I CA 0.682 61.975 61.300 -0.012 0.000 1.357 180 I CB -0.183 37.812 38.000 -0.010 0.000 1.051 180 I HN 0.127 nan 8.210 nan 0.000 0.409 181 L N 0.403 121.617 121.223 -0.014 0.000 2.046 181 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 181 L C 2.869 179.736 176.870 -0.005 0.000 1.077 181 L CA 1.293 56.123 54.840 -0.017 0.000 0.747 181 L CB -0.776 41.259 42.059 -0.040 0.000 0.896 181 L HN 0.245 nan 8.230 nan 0.000 0.432 182 A N 0.144 122.960 122.820 -0.007 0.000 1.940 182 A HA -0.208 4.108 4.320 -0.006 0.000 0.219 182 A C 2.513 180.104 177.584 0.013 0.000 1.176 182 A CA 1.891 53.929 52.037 0.001 0.000 0.631 182 A CB -0.648 18.351 19.000 -0.002 0.000 0.814 182 A HN 0.424 nan 8.150 nan 0.000 0.446 183 A N -0.478 122.347 122.820 0.008 0.000 1.930 183 A HA 0.050 4.366 4.320 -0.006 0.000 0.217 183 A C 2.128 179.733 177.584 0.035 0.000 1.175 183 A CA 1.303 53.348 52.037 0.014 0.000 0.627 183 A CB -0.535 18.462 19.000 -0.005 0.000 0.815 183 A HN 0.463 nan 8.150 nan 0.000 0.443 184 L N -0.920 120.328 121.223 0.041 0.000 2.083 184 L HA -0.199 4.137 4.340 -0.006 0.000 0.209 184 L C 2.596 179.569 176.870 0.171 0.000 1.083 184 L CA 1.750 56.635 54.840 0.076 0.000 0.752 184 L CB -0.344 41.758 42.059 0.071 0.000 0.899 184 L HN 0.463 nan 8.230 nan 0.000 0.433 185 E N 0.622 120.893 120.200 0.118 0.000 2.107 185 E HA -0.164 4.182 4.350 -0.006 0.000 0.191 185 E C 2.162 178.825 176.600 0.106 0.000 0.982 185 E CA 0.912 57.379 56.400 0.112 0.000 0.809 185 E CB -0.062 29.653 29.700 0.024 0.000 0.756 185 E HN 0.361 nan 8.360 nan 0.000 0.459 186 I N 0.340 120.951 120.570 0.069 0.000 2.208 186 I HA -0.312 3.854 4.170 -0.006 0.000 0.245 186 I C 2.669 178.825 176.117 0.064 0.000 1.097 186 I CA 1.396 62.730 61.300 0.057 0.000 1.363 186 I CB -0.239 37.785 38.000 0.041 0.000 1.051 186 I HN 0.129 nan 8.210 nan 0.000 0.413 187 R N -0.088 120.447 120.500 0.059 0.000 2.115 187 R HA -0.168 4.168 4.340 -0.006 0.000 0.226 187 R C 2.264 178.552 176.300 -0.019 0.000 1.100 187 R CA 1.274 57.381 56.100 0.012 0.000 0.980 187 R CB -0.196 30.090 30.300 -0.023 0.000 0.875 187 R HN 0.383 nan 8.270 nan 0.000 0.445 188 H N -0.126 118.947 119.070 0.005 0.000 2.422 188 H HA -0.113 4.439 4.556 -0.007 0.000 0.298 188 H C 1.932 177.262 175.328 0.004 0.000 1.098 188 H CA 2.074 58.123 56.048 0.001 0.000 1.315 188 H CB 0.193 29.951 29.762 -0.005 0.000 1.382 188 H HN 0.115 nan 8.280 nan 0.000 0.523 189 K N -0.348 120.120 120.400 0.113 0.000 2.098 189 K HA -0.059 4.257 4.320 -0.006 0.000 0.203 189 K C 1.848 178.472 176.600 0.041 0.000 1.051 189 K CA 1.550 57.877 56.287 0.067 0.000 0.957 189 K CB 0.320 32.853 32.500 0.055 0.000 0.738 189 K HN 0.427 nan 8.250 nan 0.000 0.447 190 T N -3.864 110.711 114.554 0.035 0.000 3.014 190 T HA 0.179 4.525 4.350 -0.006 0.000 0.250 190 T C 1.265 175.974 174.700 0.015 0.000 1.060 190 T CA 0.536 62.652 62.100 0.027 0.000 1.040 190 T CB 0.561 69.450 68.868 0.036 0.000 0.971 190 T HN 0.324 nan 8.240 nan 0.000 0.497 191 G N 1.905 110.705 108.800 0.001 0.000 2.166 191 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.260 191 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.260 191 G C 0.046 174.944 174.900 -0.003 0.000 0.986 191 G CA 0.038 45.128 45.100 -0.016 0.000 0.683 191 G HN 0.642 nan 8.290 nan 0.000 0.527 192 R N -0.266 120.246 120.500 0.019 0.000 2.750 192 R HA 0.655 4.991 4.340 -0.006 0.000 0.281 192 R C 0.630 176.978 176.300 0.080 0.000 0.972 192 R CA -0.087 56.041 56.100 0.047 0.000 0.912 192 R CB 1.362 31.697 30.300 0.058 0.000 1.187 192 R HN 0.367 nan 8.270 nan 0.000 0.464 193 G N 0.606 109.485 108.800 0.131 0.000 2.537 193 G HA2 0.406 4.362 3.960 -0.006 0.000 0.273 193 G HA3 0.406 4.362 3.960 -0.006 0.000 0.273 193 G C -0.577 174.495 174.900 0.287 0.000 1.189 193 G CA -0.214 45.002 45.100 0.193 0.000 0.881 193 G HN 0.348 nan 8.290 nan 0.000 0.535 194 Q N -0.834 119.066 119.800 0.166 0.000 2.528 194 Q HA 0.335 4.671 4.340 -0.006 0.000 0.289 194 Q C -0.841 174.885 176.000 -0.458 0.000 1.091 194 Q CA -0.945 54.865 55.803 0.013 0.000 0.797 194 Q CB 2.793 31.520 28.738 -0.019 0.000 1.466 194 Q HN 0.524 nan 8.270 nan 0.000 0.436 195 K N 1.294 121.133 120.400 -0.934 0.000 2.201 195 K HA 0.448 4.764 4.320 -0.006 0.000 0.278 195 K C -1.081 175.269 176.600 -0.416 0.000 1.027 195 K CA -0.229 55.496 56.287 -0.937 0.000 0.909 195 K CB 0.795 32.470 32.500 -1.375 0.000 1.062 195 K HN 0.385 nan 8.250 nan 0.000 0.465 196 V N 1.536 121.289 119.914 -0.268 0.000 2.680 196 V HA 0.805 4.921 4.120 -0.006 0.000 0.309 196 V C -0.583 175.441 176.094 -0.117 0.000 1.052 196 V CA -1.117 61.094 62.300 -0.149 0.000 0.908 196 V CB 1.353 33.123 31.823 -0.087 0.000 1.001 196 V HN 0.908 nan 8.190 nan 0.000 0.431 197 A N 2.852 125.624 122.820 -0.080 0.000 2.515 197 A HA 0.921 5.237 4.320 -0.006 0.000 0.298 197 A C -1.310 176.254 177.584 -0.033 0.000 1.059 197 A CA -0.653 51.352 52.037 -0.055 0.000 0.698 197 A CB 2.219 21.187 19.000 -0.053 0.000 1.289 197 A HN 0.829 nan 8.150 nan 0.000 0.404 198 V N 1.368 121.264 119.914 -0.029 0.000 2.483 198 V HA 0.660 4.777 4.120 -0.006 0.000 0.297 198 V C 0.451 176.511 176.094 -0.057 0.000 1.027 198 V CA -0.329 61.951 62.300 -0.034 0.000 0.855 198 V CB 1.506 33.324 31.823 -0.009 0.000 0.995 198 V HN 1.368 nan 8.190 nan 0.000 0.424 199 A N 5.048 127.823 122.820 -0.075 0.000 2.331 199 A HA 0.582 4.898 4.320 -0.006 0.000 0.283 199 A C 1.068 178.555 177.584 -0.162 0.000 1.142 199 A CA -0.375 51.594 52.037 -0.114 0.000 0.812 199 A CB 0.533 19.468 19.000 -0.107 0.000 1.074 199 A HN 0.916 nan 8.150 nan 0.000 0.497 200 M N 0.891 120.376 119.600 -0.191 0.000 2.149 200 M HA -0.229 4.247 4.480 -0.006 0.000 0.261 200 M C 2.259 178.420 176.300 -0.232 0.000 1.064 200 M CA 2.123 57.305 55.300 -0.196 0.000 1.102 200 M CB -0.278 32.207 32.600 -0.192 0.000 1.369 200 M HN 0.988 nan 8.290 nan 0.000 0.408 201 Q N 0.704 120.312 119.800 -0.321 0.000 2.096 201 Q HA -0.226 4.110 4.340 -0.006 0.000 0.204 201 Q C 1.143 177.041 176.000 -0.171 0.000 0.982 201 Q CA 1.906 57.539 55.803 -0.283 0.000 0.850 201 Q CB 0.057 28.563 28.738 -0.387 0.000 0.901 201 Q HN 0.452 nan 8.270 nan 0.000 0.422 202 D N 0.078 120.382 120.400 -0.161 0.000 2.149 202 D HA -0.074 4.562 4.640 -0.006 0.000 0.201 202 D C 1.694 177.869 176.300 -0.209 0.000 0.972 202 D CA 1.296 55.217 54.000 -0.131 0.000 0.835 202 D CB -0.271 40.469 40.800 -0.099 0.000 0.966 202 D HN 0.402 nan 8.370 nan 0.000 0.476 203 A N 0.512 123.153 122.820 -0.299 0.000 1.902 203 A HA -0.122 4.194 4.320 -0.006 0.000 0.217 203 A C 2.447 179.844 177.584 -0.312 0.000 1.181 203 A CA 1.097 52.809 52.037 -0.542 0.000 0.623 203 A CB -0.738 17.977 19.000 -0.476 0.000 0.818 203 A HN 0.134 nan 8.150 nan 0.000 0.443 204 V N 0.006 119.814 119.914 -0.177 0.000 2.295 204 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 204 V C 2.491 178.545 176.094 -0.067 0.000 1.049 204 V CA 1.908 64.151 62.300 -0.096 0.000 1.024 204 V CB -0.713 31.062 31.823 -0.080 0.000 0.648 204 V HN 0.608 nan 8.190 nan 0.000 0.447 205 L N 0.370 121.551 121.223 -0.071 0.000 2.127 205 L HA -0.234 4.102 4.340 -0.006 0.000 0.211 205 L C 2.477 179.335 176.870 -0.021 0.000 1.089 205 L CA 1.968 56.788 54.840 -0.032 0.000 0.757 205 L CB -0.574 41.472 42.059 -0.022 0.000 0.899 205 L HN 0.551 nan 8.230 nan 0.000 0.434 206 N N 0.157 118.829 118.700 -0.046 0.000 2.223 206 N HA -0.185 4.551 4.740 -0.006 0.000 0.185 206 N C 1.790 177.324 175.510 0.040 0.000 1.016 206 N CA 0.877 53.929 53.050 0.003 0.000 0.863 206 N CB 0.085 38.572 38.487 0.001 0.000 0.983 206 N HN 0.377 nan 8.380 nan 0.000 0.429 207 L N 0.441 121.681 121.223 0.029 0.000 2.492 207 L HA 0.052 4.388 4.340 -0.006 0.000 0.223 207 L C 1.362 178.248 176.870 0.027 0.000 1.132 207 L CA 0.188 55.054 54.840 0.043 0.000 0.850 207 L CB 0.356 42.443 42.059 0.047 0.000 0.966 207 L HN 0.012 nan 8.230 nan 0.000 0.454 208 V N -0.311 119.615 119.914 0.019 0.000 3.342 208 V HA 0.048 4.164 4.120 -0.006 0.000 0.322 208 V C 2.145 178.258 176.094 0.032 0.000 1.370 208 V CA 0.213 62.528 62.300 0.025 0.000 1.170 208 V CB -0.039 31.796 31.823 0.021 0.000 1.101 208 V HN 0.353 nan 8.190 nan 0.000 0.442 209 R N 1.621 122.139 120.500 0.031 0.000 2.103 209 R HA -0.193 4.143 4.340 -0.006 0.000 0.242 209 R C 2.307 178.629 176.300 0.037 0.000 1.142 209 R CA 2.380 58.499 56.100 0.032 0.000 0.960 209 R CB -0.166 30.153 30.300 0.031 0.000 0.858 209 R HN 0.597 nan 8.270 nan 0.000 0.439 210 I N -0.491 120.104 120.570 0.041 0.000 2.335 210 I HA -0.214 3.952 4.170 -0.006 0.000 0.251 210 I C 0.973 177.133 176.117 0.073 0.000 1.129 210 I CA 1.635 62.966 61.300 0.052 0.000 1.402 210 I CB -0.822 37.211 38.000 0.054 0.000 1.069 210 I HN 0.073 nan 8.210 nan 0.000 0.424 211 K N 0.994 121.439 120.400 0.075 0.000 2.296 211 K HA 0.057 4.374 4.320 -0.006 0.000 0.200 211 K C 2.108 178.746 176.600 0.064 0.000 1.048 211 K CA 0.598 56.941 56.287 0.093 0.000 0.966 211 K CB -0.412 32.146 32.500 0.097 0.000 0.754 211 K HN 0.326 nan 8.250 nan 0.000 0.466 212 L N 1.691 122.941 121.223 0.046 0.000 2.156 212 L HA -0.004 4.332 4.340 -0.006 0.000 0.208 212 L C 2.508 179.393 176.870 0.024 0.000 1.095 212 L CA 1.310 56.169 54.840 0.032 0.000 0.770 212 L CB -0.319 41.757 42.059 0.028 0.000 0.914 212 L HN 0.040 nan 8.230 nan 0.000 0.439 213 R N -0.347 120.169 120.500 0.028 0.000 2.080 213 R HA -0.201 4.135 4.340 -0.006 0.000 0.236 213 R C 1.756 178.064 176.300 0.013 0.000 1.137 213 R CA 2.157 58.269 56.100 0.020 0.000 0.943 213 R CB -0.456 29.861 30.300 0.027 0.000 0.846 213 R HN 0.367 nan 8.270 nan 0.000 0.431 214 D N 0.186 120.604 120.400 0.031 0.000 2.144 214 D HA -0.186 4.450 4.640 -0.006 0.000 0.199 214 D C 1.922 178.200 176.300 -0.037 0.000 0.984 214 D CA 1.156 55.158 54.000 0.003 0.000 0.834 214 D CB -0.295 40.541 40.800 0.059 0.000 0.955 214 D HN 0.252 nan 8.370 nan 0.000 0.465 215 Q N 0.807 120.604 119.800 -0.006 0.000 2.084 215 Q HA -0.139 4.197 4.340 -0.006 0.000 0.202 215 Q C 1.968 177.957 176.000 -0.019 0.000 0.978 215 Q CA 1.536 57.334 55.803 -0.008 0.000 0.844 215 Q CB -0.166 28.580 28.738 0.013 0.000 0.898 215 Q HN 0.362 nan 8.270 nan 0.000 0.426 216 Q N -0.689 119.102 119.800 -0.015 0.000 2.079 216 Q HA -0.079 4.257 4.340 -0.006 0.000 0.200 216 Q C 2.221 178.199 176.000 -0.036 0.000 0.974 216 Q CA 1.191 56.982 55.803 -0.019 0.000 0.840 216 Q CB -0.082 28.649 28.738 -0.012 0.000 0.898 216 Q HN 0.301 nan 8.270 nan 0.000 0.430 217 R N 0.277 120.748 120.500 -0.048 0.000 2.091 217 R HA -0.179 4.157 4.340 -0.006 0.000 0.238 217 R C 2.284 178.522 176.300 -0.103 0.000 1.136 217 R CA 1.237 57.294 56.100 -0.072 0.000 0.959 217 R CB -0.419 29.833 30.300 -0.081 0.000 0.856 217 R HN 0.170 nan 8.270 nan 0.000 0.437 218 L N 1.391 122.543 121.223 -0.118 0.000 2.056 218 L HA -0.137 4.199 4.340 -0.006 0.000 0.207 218 L C 1.773 178.602 176.870 -0.070 0.000 1.078 218 L CA 1.837 56.597 54.840 -0.133 0.000 0.749 218 L CB -0.370 41.625 42.059 -0.108 0.000 0.901 218 L HN 0.103 nan 8.230 nan 0.000 0.433 219 E N -0.783 119.392 120.200 -0.042 0.000 2.110 219 E HA -0.217 4.129 4.350 -0.006 0.000 0.193 219 E C 2.245 178.827 176.600 -0.029 0.000 0.988 219 E CA 1.336 57.722 56.400 -0.024 0.000 0.804 219 E CB -0.010 29.681 29.700 -0.014 0.000 0.745 219 E HN 0.473 nan 8.360 nan 0.000 0.458 220 R N -0.734 119.743 120.500 -0.039 0.000 2.161 220 R HA -0.008 4.328 4.340 -0.006 0.000 0.213 220 R C 2.107 178.381 176.300 -0.043 0.000 1.055 220 R CA 1.609 57.687 56.100 -0.036 0.000 0.996 220 R CB 0.214 30.493 30.300 -0.035 0.000 0.901 220 R HN 0.212 nan 8.270 nan 0.000 0.456 221 T N -5.264 109.253 114.554 -0.062 0.000 2.958 221 T HA 0.237 4.584 4.350 -0.006 0.000 0.256 221 T C 1.376 176.030 174.700 -0.077 0.000 0.983 221 T CA 0.435 62.493 62.100 -0.070 0.000 0.924 221 T CB 1.185 70.001 68.868 -0.087 0.000 1.136 221 T HN 0.271 nan 8.240 nan 0.000 0.506 222 G N 1.404 110.155 108.800 -0.081 0.000 2.179 222 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.260 222 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.260 222 G C -0.086 174.735 174.900 -0.132 0.000 0.977 222 G CA 0.417 45.481 45.100 -0.061 0.000 0.641 222 G HN 0.842 nan 8.290 nan 0.000 0.533 223 I N -0.353 120.042 120.570 -0.292 0.000 2.841 223 I HA 0.594 4.760 4.170 -0.006 0.000 0.298 223 I C -1.153 174.522 176.117 -0.737 0.000 1.304 223 I CA -1.336 59.614 61.300 -0.583 0.000 1.019 223 I CB 1.797 39.626 38.000 -0.285 0.000 1.282 223 I HN -0.032 nan 8.210 nan 0.000 0.432 224 L N 7.023 127.497 121.223 -1.247 0.000 2.366 224 L HA 0.494 4.830 4.340 -0.006 0.000 0.266 224 L C 0.905 177.631 176.870 -0.240 0.000 1.010 224 L CA -0.328 54.117 54.840 -0.659 0.000 0.879 224 L CB 1.599 43.173 42.059 -0.809 0.000 1.228 224 L HN 0.775 nan 8.230 nan 0.000 0.439 225 A N 2.137 124.927 122.820 -0.050 0.000 2.015 225 A HA -0.123 4.193 4.320 -0.006 0.000 0.219 225 A C 1.991 179.655 177.584 0.133 0.000 1.163 225 A CA 1.387 53.451 52.037 0.045 0.000 0.646 225 A CB -0.128 18.928 19.000 0.094 0.000 0.806 225 A HN 0.804 nan 8.150 nan 0.000 0.448 226 E N -1.251 119.120 120.200 0.284 0.000 2.478 226 E HA -0.046 4.300 4.350 -0.006 0.000 0.194 226 E C -0.543 176.230 176.600 0.288 0.000 1.045 226 E CA -0.125 56.456 56.400 0.301 0.000 0.868 226 E CB -0.352 29.607 29.700 0.430 0.000 0.885 226 E HN 0.521 nan 8.360 nan 0.000 0.505 227 Y N 1.472 121.885 120.300 0.189 0.000 2.304 227 Y HA 0.190 4.736 4.550 -0.006 0.000 0.327 227 Y C -1.302 174.718 175.900 0.200 0.000 1.209 227 Y CA -2.215 56.042 58.100 0.261 0.000 1.299 227 Y CB 0.901 39.622 38.460 0.434 0.000 1.249 227 Y HN -0.123 nan 8.280 nan 0.000 0.519 228 P HA -0.229 nan 4.420 nan 0.000 0.217 228 P C 0.930 178.230 177.300 0.000 0.000 1.151 228 P CA 1.760 64.928 63.100 0.113 0.000 0.849 228 P CB 0.303 32.021 31.700 0.030 0.000 0.787 229 Q N -0.875 118.897 119.800 -0.047 0.000 2.297 229 Q HA -0.053 4.284 4.340 -0.006 0.000 0.208 229 Q C 1.986 177.975 176.000 -0.018 0.000 0.981 229 Q CA 1.634 57.302 55.803 -0.225 0.000 0.876 229 Q CB -0.923 27.478 28.738 -0.562 0.000 0.921 229 Q HN 0.225 nan 8.270 nan 0.000 0.446 230 A N -0.252 122.714 122.820 0.244 0.000 2.251 230 A HA 0.026 4.342 4.320 -0.006 0.000 0.209 230 A C 0.127 177.734 177.584 0.037 0.000 1.187 230 A CA -0.081 52.085 52.037 0.215 0.000 0.823 230 A CB 0.271 19.415 19.000 0.240 0.000 0.846 230 A HN 0.071 nan 8.150 nan 0.000 0.486 231 Q N 0.740 120.534 119.800 -0.010 0.000 2.256 231 Q HA 0.359 4.695 4.340 -0.006 0.000 0.254 231 Q C -2.725 173.226 176.000 -0.080 0.000 0.916 231 Q CA -2.776 52.981 55.803 -0.077 0.000 0.932 231 Q CB 0.115 28.777 28.738 -0.126 0.000 1.207 231 Q HN 0.094 nan 8.270 nan 0.000 0.426 232 P HA -0.081 nan 4.420 nan 0.000 0.261 232 P C -0.575 176.670 177.300 -0.091 0.000 1.183 232 P CA 0.268 63.315 63.100 -0.087 0.000 0.761 232 P CB 0.043 31.695 31.700 -0.079 0.000 0.785 233 N N 1.274 119.885 118.700 -0.148 0.000 2.718 233 N HA -0.275 4.461 4.740 -0.006 0.000 0.268 233 N C 0.058 175.404 175.510 -0.273 0.000 0.965 233 N CA 0.163 53.071 53.050 -0.238 0.000 0.817 233 N CB -0.862 37.622 38.487 -0.006 0.000 0.914 233 N HN 0.448 nan 8.380 nan 0.000 0.558 234 F N 0.302 119.920 119.950 -0.553 0.000 2.534 234 F HA 0.492 5.015 4.527 -0.007 0.000 0.274 234 F C 1.069 176.486 175.800 -0.638 0.000 0.917 234 F CA 0.552 58.288 58.000 -0.441 0.000 1.145 234 F CB -0.479 38.328 39.000 -0.323 0.000 1.145 234 F HN 0.077 nan 8.300 nan 0.000 0.746 235 A N 0.911 122.991 122.820 -1.234 0.000 2.407 235 A HA 0.440 4.756 4.320 -0.006 0.000 0.248 235 A C -1.390 175.556 177.584 -1.063 0.000 1.082 235 A CA 0.197 51.430 52.037 -1.340 0.000 0.785 235 A CB -0.696 17.380 19.000 -1.540 0.000 1.020 235 A HN 0.370 nan 8.150 nan 0.000 0.489 236 F N 0.359 120.172 119.950 -0.228 0.000 2.578 236 F HA 0.360 4.883 4.527 -0.007 0.000 0.311 236 F C 0.312 176.176 175.800 0.107 0.000 1.094 236 F CA -0.752 57.218 58.000 -0.050 0.000 0.923 236 F CB 1.960 40.951 39.000 -0.014 0.000 1.230 236 F HN 0.781 nan 8.300 nan 0.000 0.450 237 D N 0.930 121.480 120.400 0.250 0.000 2.348 237 D HA 0.224 4.860 4.640 -0.006 0.000 0.272 237 D C 1.092 177.502 176.300 0.183 0.000 1.237 237 D CA -0.196 53.932 54.000 0.213 0.000 1.042 237 D CB 0.500 41.375 40.800 0.125 0.000 1.117 237 D HN 0.489 nan 8.370 nan 0.000 0.548 238 R N -0.611 119.963 120.500 0.122 0.000 2.066 238 R HA 0.013 4.349 4.340 -0.006 0.000 0.232 238 R C -0.134 176.202 176.300 0.060 0.000 1.131 238 R CA 1.081 57.229 56.100 0.080 0.000 0.955 238 R CB -0.682 29.652 30.300 0.057 0.000 0.851 238 R HN 0.527 nan 8.270 nan 0.000 0.432 239 D N 0.239 120.673 120.400 0.058 0.000 2.304 239 D HA 0.127 4.763 4.640 -0.006 0.000 0.250 239 D C 0.259 176.587 176.300 0.047 0.000 1.107 239 D CA 0.041 54.065 54.000 0.040 0.000 0.885 239 D CB 1.021 41.841 40.800 0.033 0.000 1.192 239 D HN 0.208 nan 8.370 nan 0.000 0.436 240 G N 2.248 111.052 108.800 0.007 0.000 2.524 240 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.275 240 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.275 240 G C -0.229 174.697 174.900 0.043 0.000 0.634 240 G CA 0.167 45.246 45.100 -0.034 0.000 2.066 240 G HN 0.460 nan 8.290 nan 0.000 0.557 241 N N 0.174 118.970 118.700 0.160 0.000 2.272 241 N HA 0.434 5.170 4.740 -0.006 0.000 0.305 241 N C -2.915 172.793 175.510 0.330 0.000 1.103 241 N CA -1.732 51.440 53.050 0.204 0.000 0.791 241 N CB 2.519 41.066 38.487 0.101 0.000 1.356 241 N HN -0.136 nan 8.380 nan 0.000 0.486 242 P HA 0.077 nan 4.420 nan 0.000 0.267 242 P C -0.652 176.564 177.300 -0.141 0.000 1.205 242 P CA 0.314 63.375 63.100 -0.064 0.000 0.765 242 P CB 0.589 32.263 31.700 -0.044 0.000 0.828 243 L N 2.584 123.633 121.223 -0.289 0.000 2.399 243 L HA 0.578 4.915 4.340 -0.006 0.000 0.265 243 L C 0.907 177.632 176.870 -0.242 0.000 1.089 243 L CA 0.160 54.850 54.840 -0.248 0.000 0.802 243 L CB 1.043 42.903 42.059 -0.332 0.000 1.180 243 L HN 0.496 nan 8.230 nan 0.000 0.454 244 S N -0.318 115.254 115.700 -0.212 0.000 2.643 244 S HA 0.399 4.865 4.470 -0.006 0.000 0.270 244 S C -0.098 174.370 174.600 -0.219 0.000 1.166 244 S CA -0.711 57.392 58.200 -0.161 0.000 0.815 244 S CB 0.564 63.729 63.200 -0.059 0.000 1.139 244 S HN 0.357 nan 8.310 nan 0.000 0.472 245 F N 1.182 121.101 119.950 -0.053 0.000 2.802 245 F HA 0.234 4.757 4.527 -0.006 0.000 0.300 245 F C 0.474 176.253 175.800 -0.036 0.000 1.168 245 F CA -0.044 57.928 58.000 -0.046 0.000 1.433 245 F CB -0.289 38.678 39.000 -0.056 0.000 1.115 245 F HN 0.572 nan 8.300 nan 0.000 0.582 246 D N 1.714 122.162 120.400 0.080 0.000 2.434 246 D HA -0.008 4.629 4.640 -0.006 0.000 0.252 246 D C 0.887 177.197 176.300 0.017 0.000 1.185 246 D CA 0.730 54.755 54.000 0.042 0.000 0.886 246 D CB 0.125 40.934 40.800 0.016 0.000 1.148 246 D HN 0.212 nan 8.370 nan 0.000 0.483 247 N N 2.441 121.157 118.700 0.026 0.000 2.901 247 N HA -0.237 4.499 4.740 -0.006 0.000 0.248 247 N C -1.191 174.324 175.510 0.007 0.000 1.044 247 N CA 0.627 53.685 53.050 0.013 0.000 0.847 247 N CB -1.745 36.742 38.487 0.001 0.000 1.127 247 N HN 0.482 nan 8.380 nan 0.000 0.562 248 I N 1.415 122.000 120.570 0.025 0.000 2.382 248 I HA 0.276 4.442 4.170 -0.006 0.000 0.286 248 I C 1.323 177.499 176.117 0.098 0.000 1.002 248 I CA 0.086 61.403 61.300 0.028 0.000 1.135 248 I CB 1.732 39.679 38.000 -0.087 0.000 1.288 248 I HN 0.304 nan 8.210 nan 0.000 0.448 249 T N -0.277 114.316 114.554 0.065 0.000 3.010 249 T HA 0.171 4.517 4.350 -0.006 0.000 0.257 249 T C 0.529 175.260 174.700 0.052 0.000 1.020 249 T CA -0.254 61.881 62.100 0.057 0.000 0.938 249 T CB 0.391 69.281 68.868 0.037 0.000 1.049 249 T HN 0.369 nan 8.240 nan 0.000 0.522 250 S N 0.974 116.709 115.700 0.057 0.000 2.521 250 S HA 0.588 5.054 4.470 -0.006 0.000 0.295 250 S C -0.246 174.395 174.600 0.069 0.000 1.098 250 S CA -0.597 57.635 58.200 0.054 0.000 0.999 250 S CB 1.486 64.715 63.200 0.049 0.000 1.034 250 S HN 0.257 nan 8.310 nan 0.000 0.483 251 V N 6.987 126.938 119.914 0.061 0.000 2.583 251 V HA 0.115 4.231 4.120 -0.006 0.000 0.302 251 V C -1.575 174.594 176.094 0.125 0.000 1.033 251 V CA -0.309 62.032 62.300 0.068 0.000 1.194 251 V CB -0.582 31.289 31.823 0.080 0.000 0.879 251 V HN 0.718 nan 8.190 nan 0.000 0.482 252 P HA 0.412 nan 4.420 nan 0.000 0.284 252 P C -0.648 176.840 177.300 0.314 0.000 1.287 252 P CA -1.048 62.170 63.100 0.196 0.000 0.824 252 P CB 1.072 32.845 31.700 0.122 0.000 1.180 253 R N -0.604 120.048 120.500 0.254 0.000 2.438 253 R HA 0.443 4.779 4.340 -0.006 0.000 0.287 253 R C 1.147 177.653 176.300 0.343 0.000 1.077 253 R CA 0.066 56.297 56.100 0.218 0.000 1.034 253 R CB 0.143 30.514 30.300 0.119 0.000 0.993 253 R HN 0.660 nan 8.270 nan 0.000 0.459 254 G N 1.396 110.331 108.800 0.224 0.000 3.899 254 G HA2 0.309 4.265 3.960 -0.006 0.000 0.293 254 G HA3 0.309 4.265 3.960 -0.006 0.000 0.293 254 G C 0.823 175.847 174.900 0.208 0.000 1.054 254 G CA 0.176 45.462 45.100 0.311 0.000 0.846 254 G HN 0.915 nan 8.290 nan 0.000 0.525 255 G N 1.653 110.241 108.800 -0.353 0.000 2.665 255 G HA2 -0.396 3.560 3.960 -0.006 0.000 0.326 255 G HA3 -0.396 3.560 3.960 -0.006 0.000 0.326 255 G C 0.789 175.182 174.900 -0.844 0.000 1.231 255 G CA 0.602 44.839 45.100 -1.438 0.000 0.992 255 G HN 0.414 nan 8.290 nan 0.000 0.549 256 N N 2.405 120.536 118.700 -0.948 0.000 2.321 256 N HA 0.535 5.271 4.740 -0.006 0.000 0.242 256 N C 0.783 176.091 175.510 -0.336 0.000 1.141 256 N CA 0.716 53.286 53.050 -0.799 0.000 0.864 256 N CB 0.394 38.211 38.487 -1.116 0.000 1.100 256 N HN 0.867 nan 8.380 nan 0.000 0.510 257 A N -0.578 122.262 122.820 0.033 0.000 2.310 257 A HA 0.516 4.832 4.320 -0.006 0.000 0.260 257 A C 1.660 179.328 177.584 0.141 0.000 1.112 257 A CA 0.199 52.391 52.037 0.258 0.000 0.804 257 A CB -0.146 18.974 19.000 0.200 0.000 1.081 257 A HN 0.251 nan 8.150 nan 0.000 0.499 258 G N -0.664 108.248 108.800 0.187 0.000 2.485 258 G HA2 0.251 4.208 3.960 -0.006 0.000 0.221 258 G HA3 0.251 4.208 3.960 -0.006 0.000 0.221 258 G C 1.410 176.328 174.900 0.029 0.000 1.115 258 G CA 1.352 46.541 45.100 0.150 0.000 0.751 258 G HN 2.281 nan 8.290 nan 0.000 0.567 259 G N -0.388 108.398 108.800 -0.022 0.000 2.591 259 G HA2 -0.079 3.877 3.960 -0.006 0.000 0.298 259 G HA3 -0.079 3.877 3.960 -0.006 0.000 0.298 259 G C 1.282 176.200 174.900 0.030 0.000 1.195 259 G CA 0.801 45.891 45.100 -0.016 0.000 0.989 259 G HN 1.304 nan 8.290 nan 0.000 0.551 260 G N 1.208 110.022 108.800 0.022 0.000 3.042 260 G HA2 0.566 4.522 3.960 -0.006 0.000 0.212 260 G HA3 0.566 4.522 3.960 -0.006 0.000 0.212 260 G C 0.835 175.752 174.900 0.028 0.000 1.166 260 G CA 1.182 46.301 45.100 0.030 0.000 0.767 260 G HN 1.386 nan 8.290 nan 0.000 0.546 261 G N -0.822 107.996 108.800 0.031 0.000 2.532 261 G HA2 0.466 4.422 3.960 -0.006 0.000 0.291 261 G HA3 0.466 4.422 3.960 -0.006 0.000 0.291 261 G C -0.103 174.853 174.900 0.093 0.000 1.349 261 G CA -0.504 44.629 45.100 0.055 0.000 1.038 261 G HN 0.122 nan 8.290 nan 0.000 0.518 262 Q N 0.304 120.182 119.800 0.130 0.000 2.382 262 Q HA 0.213 4.549 4.340 -0.006 0.000 0.229 262 Q C -2.056 174.092 176.000 0.247 0.000 1.006 262 Q CA -1.345 54.562 55.803 0.173 0.000 0.916 262 Q CB 0.640 29.488 28.738 0.183 0.000 1.235 262 Q HN 0.286 nan 8.270 nan 0.000 0.512 263 P HA 0.047 nan 4.420 nan 0.000 0.264 263 P C -0.365 177.189 177.300 0.424 0.000 1.183 263 P CA 0.448 63.752 63.100 0.339 0.000 0.763 263 P CB 0.398 32.294 31.700 0.327 0.000 0.807 264 G N 1.314 110.363 108.800 0.415 0.000 2.606 264 G HA2 0.510 4.466 3.960 -0.006 0.000 0.300 264 G HA3 0.510 4.466 3.960 -0.006 0.000 0.300 264 G C -2.445 172.213 174.900 -0.403 0.000 1.360 264 G CA -0.625 44.579 45.100 0.174 0.000 0.783 264 G HN 0.547 nan 8.290 nan 0.000 0.484 265 W N -0.466 119.961 121.300 -1.455 0.000 3.042 265 W HA 0.632 5.288 4.660 -0.007 0.000 0.342 265 W C -1.464 174.512 176.519 -0.905 0.000 1.240 265 W CA -0.948 55.691 57.345 -1.177 0.000 1.166 265 W CB 2.392 31.000 29.460 -1.420 0.000 1.469 265 W HN 0.553 nan 8.180 nan 0.000 0.579 266 M N 3.466 122.652 119.600 -0.689 0.000 2.088 266 M HA 0.446 4.922 4.480 -0.006 0.000 0.346 266 M C -1.541 174.820 176.300 0.101 0.000 1.111 266 M CA 0.090 55.265 55.300 -0.207 0.000 1.017 266 M CB 0.455 32.925 32.600 -0.216 0.000 1.568 266 M HN 0.168 nan 8.290 nan 0.000 0.445 267 L N 5.262 126.654 121.223 0.282 0.000 2.341 267 L HA 0.553 4.889 4.340 -0.006 0.000 0.278 267 L C -0.066 176.941 176.870 0.229 0.000 1.005 267 L CA -1.069 53.972 54.840 0.334 0.000 0.818 267 L CB 1.653 43.978 42.059 0.444 0.000 1.259 267 L HN 0.607 nan 8.230 nan 0.000 0.418 268 K N 1.331 121.709 120.400 -0.037 0.000 2.380 268 K HA 0.366 4.682 4.320 -0.006 0.000 0.267 268 K C -0.681 175.852 176.600 -0.113 0.000 0.990 268 K CA -0.320 55.672 56.287 -0.492 0.000 0.946 268 K CB 0.777 32.809 32.500 -0.780 0.000 0.937 268 K HN 0.541 nan 8.250 nan 0.000 0.491 269 C N 0.521 119.741 119.300 -0.132 0.000 3.259 269 C HA 0.302 4.758 4.460 -0.006 0.000 0.328 269 C C -0.174 174.901 174.990 0.142 0.000 1.425 269 C CA -1.061 57.990 59.018 0.055 0.000 1.465 269 C CB 1.630 29.351 27.740 -0.031 0.000 1.890 269 C HN 0.845 nan 8.230 nan 0.000 0.450 270 K N 0.447 120.910 120.400 0.104 0.000 2.511 270 K HA 0.343 4.659 4.320 -0.006 0.000 0.280 270 K C 1.049 177.676 176.600 0.046 0.000 1.008 270 K CA 1.632 57.968 56.287 0.082 0.000 1.050 270 K CB -0.189 32.333 32.500 0.036 0.000 0.889 270 K HN 1.303 nan 8.250 nan 0.000 0.484 271 G N 4.745 113.537 108.800 -0.014 0.000 2.143 271 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.249 271 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.249 271 G C 0.608 175.482 174.900 -0.044 0.000 0.981 271 G CA 0.468 45.530 45.100 -0.063 0.000 0.665 271 G HN 0.954 nan 8.290 nan 0.000 0.528 272 W N 0.436 121.693 121.300 -0.072 0.000 2.387 272 W HA -0.009 4.654 4.660 0.004 0.000 0.272 272 W C 1.165 177.691 176.519 0.011 0.000 1.224 272 W CA 1.315 58.609 57.345 -0.084 0.000 1.210 272 W CB -0.509 28.801 29.460 -0.249 0.000 1.125 272 W HN 0.408 nan 8.180 nan 0.000 0.572 273 E N 1.143 121.012 120.200 -0.552 0.000 2.072 273 E HA -0.152 4.194 4.350 -0.006 0.000 0.191 273 E C 2.367 178.881 176.600 -0.142 0.000 0.985 273 E CA 2.968 59.071 56.400 -0.495 0.000 0.801 273 E CB -0.614 28.680 29.700 -0.678 0.000 0.750 273 E HN 0.335 nan 8.360 nan 0.000 0.452 274 T N -2.309 112.179 114.554 -0.111 0.000 3.060 274 T HA 0.053 4.399 4.350 -0.006 0.000 0.249 274 T C 0.337 175.052 174.700 0.024 0.000 1.079 274 T CA -0.086 61.993 62.100 -0.035 0.000 1.013 274 T CB 0.310 69.149 68.868 -0.049 0.000 0.975 274 T HN -0.137 nan 8.240 nan 0.000 0.518 275 D N 0.937 121.374 120.400 0.062 0.000 2.420 275 D HA 0.573 5.209 4.640 -0.006 0.000 0.255 275 D C 1.049 177.467 176.300 0.198 0.000 1.185 275 D CA -0.425 53.638 54.000 0.105 0.000 0.904 275 D CB 1.440 42.291 40.800 0.084 0.000 1.102 275 D HN 0.132 nan 8.370 nan 0.000 0.534 276 A N 3.232 126.166 122.820 0.189 0.000 2.131 276 A HA -0.136 4.180 4.320 -0.006 0.000 0.220 276 A C 1.070 178.834 177.584 0.300 0.000 1.158 276 A CA 1.121 53.304 52.037 0.243 0.000 0.665 276 A CB 0.141 19.223 19.000 0.137 0.000 0.795 276 A HN 0.448 nan 8.150 nan 0.000 0.460 277 D N -0.711 119.841 120.400 0.253 0.000 2.462 277 D HA 0.085 4.722 4.640 -0.006 0.000 0.221 277 D C 0.300 176.773 176.300 0.288 0.000 1.173 277 D CA 0.552 54.696 54.000 0.241 0.000 0.831 277 D CB 0.212 41.083 40.800 0.119 0.000 1.001 277 D HN 0.401 nan 8.370 nan 0.000 0.499 278 S N 0.613 116.486 115.700 0.289 0.000 3.363 278 S HA 0.376 4.842 4.470 -0.006 0.000 0.267 278 S C -0.586 173.947 174.600 -0.112 0.000 1.288 278 S CA -0.448 57.798 58.200 0.076 0.000 0.948 278 S CB -0.389 62.829 63.200 0.030 0.000 1.397 278 S HN -0.006 nan 8.310 nan 0.000 0.493 279 Y N 0.405 120.707 120.300 0.003 0.000 2.571 279 Y HA 0.581 5.126 4.550 -0.008 0.000 0.341 279 Y C -0.253 175.640 175.900 -0.011 0.000 1.076 279 Y CA -1.215 56.898 58.100 0.021 0.000 1.029 279 Y CB 2.100 40.575 38.460 0.025 0.000 1.308 279 Y HN 0.528 nan 8.280 nan 0.000 0.461 280 V N -1.092 118.940 119.914 0.196 0.000 2.960 280 V HA 0.627 4.743 4.120 -0.006 0.000 0.315 280 V C -1.702 174.543 176.094 0.252 0.000 1.087 280 V CA -1.160 61.229 62.300 0.149 0.000 0.982 280 V CB 2.146 33.989 31.823 0.033 0.000 1.039 280 V HN 0.724 nan 8.190 nan 0.000 0.437 281 Y N 2.739 123.108 120.300 0.115 0.000 2.361 281 Y HA 0.736 5.282 4.550 -0.007 0.000 0.332 281 Y C -1.067 174.973 175.900 0.233 0.000 1.101 281 Y CA -1.160 57.024 58.100 0.140 0.000 1.137 281 Y CB 1.947 40.436 38.460 0.049 0.000 1.207 281 Y HN 0.740 nan 8.280 nan 0.000 0.463 282 F N 4.449 124.255 119.950 -0.240 0.000 2.513 282 F HA 0.361 4.883 4.527 -0.007 0.000 0.358 282 F C -0.625 175.240 175.800 0.109 0.000 1.118 282 F CA -0.891 57.147 58.000 0.063 0.000 1.037 282 F CB 0.949 40.057 39.000 0.180 0.000 1.276 282 F HN 0.355 nan 8.300 nan 0.000 0.446 283 T N 7.370 122.278 114.554 0.589 0.000 2.729 283 T HA 0.439 4.786 4.350 -0.006 0.000 0.296 283 T C 0.430 175.470 174.700 0.567 0.000 0.928 283 T CA -0.064 62.353 62.100 0.529 0.000 1.045 283 T CB 0.025 69.125 68.868 0.387 0.000 0.902 283 T HN 0.340 nan 8.240 nan 0.000 0.500 284 I N 3.917 124.810 120.570 0.538 0.000 2.313 284 I HA 0.424 4.590 4.170 -0.006 0.000 0.286 284 I C 0.812 177.148 176.117 0.365 0.000 1.091 284 I CA -0.665 60.914 61.300 0.465 0.000 1.216 284 I CB 0.342 38.562 38.000 0.368 0.000 1.434 284 I HN 0.594 nan 8.210 nan 0.000 0.487 285 A N 4.164 127.185 122.820 0.334 0.000 2.240 285 A HA 0.778 5.094 4.320 -0.006 0.000 0.292 285 A C 1.249 178.981 177.584 0.247 0.000 1.121 285 A CA 0.250 52.442 52.037 0.258 0.000 0.851 285 A CB 0.683 19.809 19.000 0.210 0.000 1.167 285 A HN 0.702 nan 8.150 nan 0.000 0.503 286 A N -0.541 122.386 122.820 0.177 0.000 1.903 286 A HA -0.033 4.283 4.320 -0.006 0.000 0.213 286 A C 1.652 179.330 177.584 0.156 0.000 1.185 286 A CA 1.227 53.350 52.037 0.144 0.000 0.628 286 A CB -0.618 18.425 19.000 0.071 0.000 0.830 286 A HN 0.773 nan 8.150 nan 0.000 0.446 287 N N -0.106 118.673 118.700 0.131 0.000 2.364 287 N HA -0.069 4.667 4.740 -0.006 0.000 0.183 287 N C 0.798 176.390 175.510 0.137 0.000 1.022 287 N CA 1.406 54.524 53.050 0.114 0.000 0.883 287 N CB -0.153 38.386 38.487 0.088 0.000 0.965 287 N HN 0.568 nan 8.380 nan 0.000 0.438 288 M N -1.495 118.213 119.600 0.180 0.000 2.747 288 M HA 0.162 4.638 4.480 -0.006 0.000 0.402 288 M C 0.855 177.276 176.300 0.201 0.000 1.238 288 M CA -0.357 55.041 55.300 0.162 0.000 0.877 288 M CB 0.443 33.129 32.600 0.142 0.000 1.424 288 M HN 0.124 nan 8.290 nan 0.000 0.511 289 W N 3.600 124.938 121.300 0.063 0.000 2.388 289 W HA -0.008 4.648 4.660 -0.007 0.000 0.294 289 W C -1.425 175.116 176.519 0.036 0.000 1.212 289 W CA 1.768 59.147 57.345 0.057 0.000 1.271 289 W CB -0.936 28.555 29.460 0.051 0.000 1.126 289 W HN 0.181 nan 8.180 nan 0.000 0.535 290 P HA -0.212 nan 4.420 nan 0.000 0.215 290 P C 1.266 178.407 177.300 -0.265 0.000 1.157 290 P CA 2.301 65.284 63.100 -0.195 0.000 0.868 290 P CB -0.258 31.424 31.700 -0.029 0.000 0.788 291 Q N -1.054 118.649 119.800 -0.162 0.000 2.291 291 Q HA -0.047 4.289 4.340 -0.006 0.000 0.205 291 Q C 2.031 177.834 176.000 -0.328 0.000 0.970 291 Q CA 0.981 56.674 55.803 -0.183 0.000 0.876 291 Q CB -0.725 27.999 28.738 -0.024 0.000 0.935 291 Q HN 0.291 nan 8.270 nan 0.000 0.455 292 I N -0.910 119.479 120.570 -0.301 0.000 2.439 292 I HA -0.223 3.943 4.170 -0.006 0.000 0.251 292 I C 1.274 177.116 176.117 -0.459 0.000 1.139 292 I CA 0.407 61.536 61.300 -0.284 0.000 1.438 292 I CB -0.011 37.906 38.000 -0.138 0.000 1.085 292 I HN 0.223 nan 8.210 nan 0.000 0.427 293 C N 0.925 119.851 119.300 -0.623 0.000 2.511 293 C HA -0.042 4.414 4.460 -0.006 0.000 0.277 293 C C 1.833 176.508 174.990 -0.525 0.000 1.451 293 C CA 0.364 59.020 59.018 -0.603 0.000 1.735 293 C CB -1.806 25.566 27.740 -0.614 0.000 1.704 293 C HN 0.522 nan 8.230 nan 0.000 0.571 294 D N 0.056 120.113 120.400 -0.571 0.000 2.201 294 D HA -0.047 4.589 4.640 -0.006 0.000 0.209 294 D C 2.165 178.170 176.300 -0.492 0.000 0.961 294 D CA 0.495 54.161 54.000 -0.557 0.000 0.861 294 D CB -0.189 40.172 40.800 -0.731 0.000 0.997 294 D HN 0.228 nan 8.370 nan 0.000 0.486 295 M N 0.729 119.994 119.600 -0.559 0.000 2.394 295 M HA -0.032 4.444 4.480 -0.006 0.000 0.264 295 M C 0.660 176.765 176.300 -0.325 0.000 1.073 295 M CA 0.916 56.016 55.300 -0.334 0.000 1.111 295 M CB 0.129 32.607 32.600 -0.203 0.000 1.401 295 M HN 0.052 nan 8.290 nan 0.000 0.448 296 I N 1.152 121.521 120.570 -0.336 0.000 3.646 296 I HA -0.069 4.097 4.170 -0.006 0.000 0.301 296 I C 0.214 176.128 176.117 -0.338 0.000 1.276 296 I CA 0.358 61.457 61.300 -0.335 0.000 1.254 296 I CB -2.100 35.608 38.000 -0.486 0.000 1.020 296 I HN 0.372 nan 8.210 nan 0.000 0.473 297 D N 1.669 121.893 120.400 -0.293 0.000 2.713 297 D HA -0.287 4.349 4.640 -0.006 0.000 0.231 297 D C 0.258 176.364 176.300 -0.322 0.000 1.173 297 D CA 0.575 54.430 54.000 -0.242 0.000 0.628 297 D CB -1.352 39.372 40.800 -0.126 0.000 1.033 297 D HN 0.478 nan 8.370 nan 0.000 0.419 298 K N 0.449 120.545 120.400 -0.506 0.000 2.592 298 K HA 0.264 4.581 4.320 -0.006 0.000 0.212 298 K C -2.136 174.066 176.600 -0.664 0.000 1.013 298 K CA -1.652 54.219 56.287 -0.693 0.000 1.034 298 K CB 1.693 33.469 32.500 -1.207 0.000 1.292 298 K HN -0.105 nan 8.250 nan 0.000 0.521 299 P HA 0.045 nan 4.420 nan 0.000 0.249 299 P C 0.022 177.191 177.300 -0.217 0.000 1.229 299 P CA 0.303 63.229 63.100 -0.290 0.000 0.788 299 P CB 0.443 32.029 31.700 -0.191 0.000 1.072 300 E N -1.244 118.782 120.200 -0.291 0.000 2.268 300 E HA -0.118 4.228 4.350 -0.006 0.000 0.195 300 E C 0.866 177.518 176.600 0.088 0.000 0.995 300 E CA 0.838 57.169 56.400 -0.115 0.000 0.836 300 E CB -0.442 29.181 29.700 -0.128 0.000 0.763 300 E HN 0.331 nan 8.360 nan 0.000 0.491 301 W N 1.064 122.272 121.300 -0.154 0.000 3.180 301 W HA 0.174 4.829 4.660 -0.007 0.000 0.254 301 W C 1.231 177.839 176.519 0.149 0.000 1.318 301 W CA -0.155 57.155 57.345 -0.059 0.000 1.608 301 W CB -0.234 29.114 29.460 -0.187 0.000 1.124 301 W HN 0.075 nan 8.180 nan 0.000 0.694 302 K N 0.404 120.943 120.400 0.232 0.000 1.991 302 K HA -0.118 4.198 4.320 -0.006 0.000 0.207 302 K C 1.443 178.155 176.600 0.186 0.000 1.045 302 K CA 1.743 58.141 56.287 0.186 0.000 0.937 302 K CB -0.286 32.246 32.500 0.054 0.000 0.720 302 K HN -0.179 nan 8.250 nan 0.000 0.438 303 D N 1.043 121.525 120.400 0.136 0.000 2.178 303 D HA -0.093 4.543 4.640 -0.006 0.000 0.202 303 D C 0.177 176.555 176.300 0.130 0.000 0.974 303 D CA 0.834 54.900 54.000 0.110 0.000 0.841 303 D CB -0.174 40.672 40.800 0.077 0.000 0.953 303 D HN 0.082 nan 8.370 nan 0.000 0.478 304 D N -0.113 120.404 120.400 0.196 0.000 2.412 304 D HA -0.014 4.622 4.640 -0.006 0.000 0.257 304 D C -1.604 174.771 176.300 0.125 0.000 1.217 304 D CA -1.316 52.801 54.000 0.195 0.000 0.897 304 D CB 1.559 42.593 40.800 0.391 0.000 1.132 304 D HN 0.017 nan 8.370 nan 0.000 0.493 305 P HA -0.011 nan 4.420 nan 0.000 0.225 305 P C 0.524 177.766 177.300 -0.097 0.000 1.156 305 P CA 0.533 63.623 63.100 -0.018 0.000 0.787 305 P CB 0.293 31.977 31.700 -0.027 0.000 0.802 306 A N -2.825 119.903 122.820 -0.154 0.000 2.302 306 A HA 0.088 4.404 4.320 -0.006 0.000 0.219 306 A C 1.115 178.379 177.584 -0.533 0.000 1.243 306 A CA 0.499 52.341 52.037 -0.326 0.000 0.856 306 A CB -1.113 17.668 19.000 -0.365 0.000 0.893 306 A HN 0.178 nan 8.150 nan 0.000 0.491 307 Y N -0.950 119.199 120.300 -0.251 0.000 2.723 307 Y HA 0.028 4.574 4.550 -0.006 0.000 0.272 307 Y C 1.966 177.508 175.900 -0.597 0.000 1.142 307 Y CA 0.209 58.065 58.100 -0.406 0.000 1.217 307 Y CB 0.352 38.655 38.460 -0.261 0.000 1.391 307 Y HN 0.481 nan 8.280 nan 0.000 0.479 308 N N 0.114 118.701 118.700 -0.188 0.000 2.398 308 N HA 0.030 4.766 4.740 -0.006 0.000 0.188 308 N C -0.299 174.979 175.510 -0.387 0.000 1.122 308 N CA 0.450 53.269 53.050 -0.385 0.000 0.866 308 N CB -0.210 38.388 38.487 0.185 0.000 0.970 308 N HN 0.002 nan 8.380 nan 0.000 0.462 309 T N -0.009 114.349 114.554 -0.327 0.000 2.950 309 T HA 0.272 4.618 4.350 -0.006 0.000 0.288 309 T C 0.416 174.978 174.700 -0.229 0.000 1.035 309 T CA -0.735 61.244 62.100 -0.201 0.000 1.028 309 T CB 1.340 70.137 68.868 -0.118 0.000 1.109 309 T HN 0.017 nan 8.240 nan 0.000 0.514 310 F N 1.285 121.100 119.950 -0.225 0.000 2.075 310 F HA -0.047 4.476 4.527 -0.007 0.000 0.297 310 F C 2.303 177.988 175.800 -0.191 0.000 1.113 310 F CA 1.632 59.512 58.000 -0.200 0.000 1.218 310 F CB -0.081 38.846 39.000 -0.121 0.000 0.984 310 F HN 0.677 nan 8.300 nan 0.000 0.472 311 E N -0.329 119.833 120.200 -0.063 0.000 2.150 311 E HA -0.082 4.264 4.350 -0.006 0.000 0.193 311 E C 1.308 177.758 176.600 -0.250 0.000 0.985 311 E CA 0.851 57.160 56.400 -0.152 0.000 0.814 311 E CB -0.524 29.162 29.700 -0.024 0.000 0.752 311 E HN 0.411 nan 8.360 nan 0.000 0.466 312 G N 0.758 109.410 108.800 -0.247 0.000 3.636 312 G HA2 0.160 4.116 3.960 -0.006 0.000 0.260 312 G HA3 0.160 4.116 3.960 -0.006 0.000 0.260 312 G C 0.523 175.176 174.900 -0.411 0.000 1.014 312 G CA -0.241 44.681 45.100 -0.296 0.000 1.797 312 G HN 0.054 nan 8.290 nan 0.000 0.637 313 R N -0.116 120.104 120.500 -0.466 0.000 2.149 313 R HA -0.091 4.245 4.340 -0.006 0.000 0.071 313 R C 2.105 178.096 176.300 -0.516 0.000 0.837 313 R CA 0.899 56.675 56.100 -0.540 0.000 2.893 313 R CB -0.343 29.582 30.300 -0.624 0.000 1.270 313 R HN 0.325 nan 8.270 nan 0.000 0.526 314 V N 1.252 120.845 119.914 -0.534 0.000 2.392 314 V HA -0.215 3.901 4.120 -0.006 0.000 0.249 314 V C 1.993 177.882 176.094 -0.342 0.000 1.059 314 V CA 2.282 64.308 62.300 -0.456 0.000 1.051 314 V CB -0.853 30.695 31.823 -0.460 0.000 0.658 314 V HN 0.536 nan 8.190 nan 0.000 0.455 315 D N 2.714 122.926 120.400 -0.313 0.000 2.228 315 D HA -0.274 4.362 4.640 -0.006 0.000 0.203 315 D C 1.378 177.521 176.300 -0.263 0.000 0.988 315 D CA 2.052 55.900 54.000 -0.254 0.000 0.864 315 D CB -0.263 40.394 40.800 -0.239 0.000 0.928 315 D HN 0.809 nan 8.370 nan 0.000 0.469 316 K N -0.083 120.123 120.400 -0.323 0.000 3.278 316 K HA 0.269 4.585 4.320 -0.006 0.000 0.200 316 K C 1.157 177.519 176.600 -0.396 0.000 1.107 316 K CA -0.396 55.703 56.287 -0.313 0.000 0.923 316 K CB 0.287 32.625 32.500 -0.271 0.000 0.787 316 K HN 0.052 nan 8.250 nan 0.000 0.481 317 L N 0.461 121.427 121.223 -0.428 0.000 2.072 317 L HA 0.018 4.354 4.340 -0.006 0.000 0.205 317 L C 1.711 178.214 176.870 -0.611 0.000 1.079 317 L CA 1.112 55.652 54.840 -0.499 0.000 0.752 317 L CB 0.008 41.850 42.059 -0.361 0.000 0.906 317 L HN 0.435 nan 8.230 nan 0.000 0.436 318 M N -1.260 118.000 119.600 -0.567 0.000 2.541 318 M HA -0.043 4.433 4.480 -0.006 0.000 0.252 318 M C 1.213 177.272 176.300 -0.402 0.000 1.125 318 M CA 0.690 55.625 55.300 -0.609 0.000 1.091 318 M CB -0.702 31.091 32.600 -1.345 0.000 1.420 318 M HN 0.146 nan 8.290 nan 0.000 0.486 319 D N 1.014 121.217 120.400 -0.329 0.000 2.149 319 D HA -0.002 4.634 4.640 -0.006 0.000 0.201 319 D C 2.042 178.288 176.300 -0.091 0.000 0.972 319 D CA 0.989 54.902 54.000 -0.145 0.000 0.835 319 D CB -0.088 40.656 40.800 -0.095 0.000 0.966 319 D HN 0.317 nan 8.370 nan 0.000 0.476 320 I N -0.019 120.368 120.570 -0.305 0.000 2.361 320 I HA -0.239 3.927 4.170 -0.006 0.000 0.251 320 I C 1.923 177.865 176.117 -0.291 0.000 1.133 320 I CA 0.941 62.021 61.300 -0.366 0.000 1.413 320 I CB -0.110 37.489 38.000 -0.668 0.000 1.073 320 I HN -0.074 nan 8.210 nan 0.000 0.424 321 F N 0.115 119.950 119.950 -0.191 0.000 2.149 321 F HA -0.153 4.370 4.527 -0.006 0.000 0.294 321 F C 2.702 178.448 175.800 -0.090 0.000 1.095 321 F CA 0.942 58.824 58.000 -0.196 0.000 1.276 321 F CB -0.351 38.488 39.000 -0.268 0.000 1.023 321 F HN -0.024 nan 8.300 nan 0.000 0.480 322 S N 0.234 115.999 115.700 0.108 0.000 2.447 322 S HA -0.194 4.272 4.470 -0.006 0.000 0.233 322 S C 1.683 176.330 174.600 0.077 0.000 1.006 322 S CA 0.689 58.941 58.200 0.086 0.000 0.957 322 S CB -0.936 62.301 63.200 0.061 0.000 0.773 322 S HN 0.293 nan 8.310 nan 0.000 0.507 323 F N 2.203 122.128 119.950 -0.041 0.000 2.046 323 F HA -0.129 4.394 4.527 -0.006 0.000 0.297 323 F C 1.974 177.721 175.800 -0.088 0.000 1.123 323 F CA 1.606 59.580 58.000 -0.043 0.000 1.199 323 F CB -0.276 38.710 39.000 -0.024 0.000 0.972 323 F HN 0.090 nan 8.300 nan 0.000 0.474 324 I N -0.219 120.419 120.570 0.114 0.000 2.439 324 I HA -0.231 3.935 4.170 -0.006 0.000 0.251 324 I C 2.247 178.172 176.117 -0.320 0.000 1.139 324 I CA 1.296 62.484 61.300 -0.185 0.000 1.438 324 I CB -0.633 37.120 38.000 -0.411 0.000 1.085 324 I HN 0.214 nan 8.210 nan 0.000 0.427 325 E N 0.934 121.065 120.200 -0.114 0.000 2.171 325 E HA -0.258 4.089 4.350 -0.006 0.000 0.197 325 E C 2.044 178.681 176.600 0.062 0.000 0.997 325 E CA 2.098 58.505 56.400 0.012 0.000 0.810 325 E CB 0.050 29.794 29.700 0.073 0.000 0.738 325 E HN 0.613 nan 8.360 nan 0.000 0.467 326 T N -1.081 113.487 114.554 0.023 0.000 2.857 326 T HA -0.046 4.300 4.350 -0.006 0.000 0.266 326 T C 1.734 176.496 174.700 0.104 0.000 1.048 326 T CA 0.850 62.980 62.100 0.051 0.000 1.139 326 T CB -0.141 68.716 68.868 -0.018 0.000 0.874 326 T HN 0.058 nan 8.240 nan 0.000 0.455 327 K N -0.092 120.361 120.400 0.087 0.000 2.362 327 K HA 0.092 4.408 4.320 -0.006 0.000 0.200 327 K C 0.848 177.774 176.600 0.544 0.000 1.046 327 K CA 0.659 57.095 56.287 0.248 0.000 0.952 327 K CB -0.087 32.520 32.500 0.180 0.000 0.753 327 K HN 0.312 nan 8.250 nan 0.000 0.466 328 F N -0.522 119.613 119.950 0.307 0.000 2.695 328 F HA 0.256 4.779 4.527 -0.007 0.000 0.303 328 F C 1.831 177.727 175.800 0.160 0.000 1.091 328 F CA -0.839 57.326 58.000 0.276 0.000 1.300 328 F CB -0.462 38.689 39.000 0.253 0.000 1.071 328 F HN -0.094 nan 8.300 nan 0.000 0.578 329 A N -0.716 122.292 122.820 0.314 0.000 2.019 329 A HA -0.174 4.142 4.320 -0.006 0.000 0.219 329 A C 0.720 178.397 177.584 0.155 0.000 1.164 329 A CA 1.630 53.800 52.037 0.221 0.000 0.644 329 A CB -0.503 18.603 19.000 0.177 0.000 0.805 329 A HN 0.174 nan 8.150 nan 0.000 0.449 330 D N -0.568 119.903 120.400 0.118 0.000 2.517 330 D HA 0.523 5.159 4.640 -0.006 0.000 0.301 330 D C -0.973 175.318 176.300 -0.015 0.000 1.202 330 D CA -0.015 54.009 54.000 0.040 0.000 0.910 330 D CB -0.190 40.619 40.800 0.014 0.000 1.021 330 D HN 0.165 nan 8.370 nan 0.000 0.499 331 K N 1.089 121.492 120.400 0.005 0.000 2.663 331 K HA 0.176 4.492 4.320 -0.006 0.000 0.267 331 K C -1.637 174.951 176.600 -0.020 0.000 1.004 331 K CA -0.859 55.401 56.287 -0.045 0.000 0.947 331 K CB 1.107 33.548 32.500 -0.099 0.000 1.372 331 K HN 0.204 nan 8.250 nan 0.000 0.411 332 D N 1.604 121.988 120.400 -0.026 0.000 2.358 332 D HA 0.134 4.770 4.640 -0.006 0.000 0.244 332 D C 0.816 177.054 176.300 -0.104 0.000 1.163 332 D CA -0.307 53.672 54.000 -0.035 0.000 0.945 332 D CB 0.863 41.673 40.800 0.017 0.000 1.152 332 D HN 0.444 nan 8.370 nan 0.000 0.451 333 K N -0.198 120.075 120.400 -0.211 0.000 2.097 333 K HA -0.299 4.017 4.320 -0.006 0.000 0.223 333 K C 1.700 178.085 176.600 -0.357 0.000 1.049 333 K CA 2.422 58.474 56.287 -0.392 0.000 0.956 333 K CB -0.422 31.590 32.500 -0.814 0.000 0.746 333 K HN 0.469 nan 8.250 nan 0.000 0.461 334 F N 0.354 120.288 119.950 -0.027 0.000 2.234 334 F HA -0.018 4.504 4.527 -0.009 0.000 0.296 334 F C 2.116 177.894 175.800 -0.036 0.000 1.089 334 F CA 0.956 58.940 58.000 -0.027 0.000 1.343 334 F CB -0.248 38.742 39.000 -0.016 0.000 1.040 334 F HN 0.112 nan 8.300 nan 0.000 0.498 335 E N 0.016 120.278 120.200 0.103 0.000 2.150 335 E HA -0.114 4.232 4.350 -0.006 0.000 0.193 335 E C 2.319 178.926 176.600 0.011 0.000 0.985 335 E CA 1.042 57.458 56.400 0.026 0.000 0.814 335 E CB -0.202 29.477 29.700 -0.036 0.000 0.752 335 E HN 0.192 nan 8.360 nan 0.000 0.466 336 V N 0.854 120.729 119.914 -0.065 0.000 2.453 336 V HA -0.185 3.931 4.120 -0.006 0.000 0.247 336 V C 2.209 178.237 176.094 -0.110 0.000 1.048 336 V CA 1.825 64.033 62.300 -0.154 0.000 1.049 336 V CB -0.357 31.115 31.823 -0.586 0.000 0.672 336 V HN 0.300 nan 8.190 nan 0.000 0.457 337 T N -0.695 113.808 114.554 -0.084 0.000 2.821 337 T HA -0.188 4.158 4.350 -0.006 0.000 0.267 337 T C 1.861 176.573 174.700 0.020 0.000 1.046 337 T CA 1.669 63.742 62.100 -0.044 0.000 1.139 337 T CB -0.057 68.814 68.868 0.004 0.000 0.871 337 T HN 0.589 nan 8.240 nan 0.000 0.454 338 E N -0.521 119.720 120.200 0.068 0.000 2.028 338 E HA -0.145 4.201 4.350 -0.006 0.000 0.190 338 E C 2.002 178.674 176.600 0.121 0.000 0.984 338 E CA 0.803 57.247 56.400 0.073 0.000 0.800 338 E CB -0.178 29.566 29.700 0.073 0.000 0.758 338 E HN 0.499 nan 8.360 nan 0.000 0.448 339 W N 1.104 122.378 121.300 -0.044 0.000 2.313 339 W HA -0.222 4.435 4.660 -0.005 0.000 0.293 339 W C 1.963 178.495 176.519 0.023 0.000 1.216 339 W CA 2.326 59.669 57.345 -0.004 0.000 1.223 339 W CB -0.456 29.027 29.460 0.039 0.000 1.138 339 W HN 0.210 nan 8.180 nan 0.000 0.535 340 A N -1.268 121.610 122.820 0.096 0.000 2.085 340 A HA 0.406 4.722 4.320 -0.006 0.000 0.208 340 A C 1.875 179.442 177.584 -0.029 0.000 1.191 340 A CA 0.742 52.806 52.037 0.045 0.000 0.799 340 A CB -0.949 18.056 19.000 0.008 0.000 0.877 340 A HN 0.152 nan 8.150 nan 0.000 0.473 341 A N -0.138 122.643 122.820 -0.065 0.000 2.248 341 A HA -0.052 4.264 4.320 -0.006 0.000 0.210 341 A C 1.694 179.191 177.584 -0.145 0.000 1.174 341 A CA 1.128 53.124 52.037 -0.069 0.000 0.750 341 A CB -0.497 18.483 19.000 -0.035 0.000 0.780 341 A HN 0.604 nan 8.150 nan 0.000 0.478 342 Q N -1.634 117.962 119.800 -0.341 0.000 2.500 342 Q HA -0.124 4.212 4.340 -0.006 0.000 0.213 342 Q C 0.273 176.016 176.000 -0.428 0.000 0.974 342 Q CA 1.130 56.658 55.803 -0.459 0.000 0.918 342 Q CB -0.190 28.148 28.738 -0.667 0.000 0.980 342 Q HN 0.891 nan 8.270 nan 0.000 0.505 343 Y N -1.823 118.463 120.300 -0.023 0.000 2.481 343 Y HA 0.350 4.896 4.550 -0.007 0.000 0.247 343 Y C 1.313 177.206 175.900 -0.011 0.000 1.151 343 Y CA -0.168 57.916 58.100 -0.026 0.000 1.238 343 Y CB 0.698 39.131 38.460 -0.046 0.000 1.179 343 Y HN 0.031 nan 8.280 nan 0.000 0.524 344 G N 1.290 110.145 108.800 0.090 0.000 2.176 344 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.252 344 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.252 344 G C -0.078 174.869 174.900 0.078 0.000 1.024 344 G CA 0.044 45.184 45.100 0.068 0.000 0.755 344 G HN 0.331 nan 8.290 nan 0.000 0.507 345 I N 1.415 122.031 120.570 0.077 0.000 2.371 345 I HA 0.279 4.445 4.170 -0.006 0.000 0.290 345 I C -1.496 174.647 176.117 0.042 0.000 1.028 345 I CA -2.248 59.092 61.300 0.066 0.000 1.345 345 I CB 1.072 39.084 38.000 0.021 0.000 1.407 345 I HN -0.103 nan 8.210 nan 0.000 0.501 346 P HA 0.042 nan 4.420 nan 0.000 0.264 346 P C -0.760 176.590 177.300 0.084 0.000 1.537 346 P CA -0.104 63.044 63.100 0.081 0.000 1.189 346 P CB -0.041 31.725 31.700 0.110 0.000 1.687 347 C N 3.090 122.402 119.300 0.019 0.000 2.431 347 C HA 0.885 5.341 4.460 -0.006 0.000 0.321 347 C C 0.018 175.012 174.990 0.008 0.000 1.202 347 C CA -0.052 58.951 59.018 -0.026 0.000 1.398 347 C CB 0.988 28.588 27.740 -0.234 0.000 2.047 347 C HN 0.621 nan 8.230 nan 0.000 0.465 348 G N 5.756 114.589 108.800 0.055 0.000 2.696 348 G HA2 0.760 4.716 3.960 -0.006 0.000 0.295 348 G HA3 0.760 4.716 3.960 -0.006 0.000 0.295 348 G C -3.370 171.555 174.900 0.041 0.000 1.398 348 G CA -0.831 44.297 45.100 0.048 0.000 0.920 348 G HN 0.615 nan 8.290 nan 0.000 0.492 349 P HA 0.284 nan 4.420 nan 0.000 0.278 349 P C 0.039 177.333 177.300 -0.009 0.000 1.238 349 P CA -0.288 62.767 63.100 -0.076 0.000 0.794 349 P CB 1.779 33.329 31.700 -0.249 0.000 0.955 350 V N 4.581 124.499 119.914 0.007 0.000 2.421 350 V HA 0.019 4.135 4.120 -0.006 0.000 0.271 350 V C 1.012 177.112 176.094 0.011 0.000 1.031 350 V CA 0.391 62.706 62.300 0.024 0.000 1.032 350 V CB -0.445 31.413 31.823 0.059 0.000 1.009 350 V HN 0.485 nan 8.190 nan 0.000 0.477 351 M N 4.778 124.396 119.600 0.031 0.000 2.180 351 M HA 0.287 4.763 4.480 -0.006 0.000 0.358 351 M C 0.527 176.858 176.300 0.052 0.000 1.233 351 M CA 0.221 55.561 55.300 0.067 0.000 1.114 351 M CB 1.249 33.897 32.600 0.080 0.000 1.594 351 M HN 0.764 nan 8.290 nan 0.000 0.467 352 S N 3.042 118.785 115.700 0.072 0.000 2.632 352 S HA 0.356 4.822 4.470 -0.006 0.000 0.267 352 S C 1.177 175.804 174.600 0.045 0.000 1.276 352 S CA -0.739 57.496 58.200 0.059 0.000 0.998 352 S CB 1.066 64.312 63.200 0.078 0.000 0.953 352 S HN 0.632 nan 8.310 nan 0.000 0.547 353 M N 1.405 121.022 119.600 0.028 0.000 2.213 353 M HA -0.077 4.399 4.480 -0.006 0.000 0.263 353 M C 2.068 178.378 176.300 0.016 0.000 1.062 353 M CA 1.778 57.083 55.300 0.007 0.000 1.105 353 M CB -1.673 30.925 32.600 -0.002 0.000 1.385 353 M HN 0.976 nan 8.290 nan 0.000 0.417 354 K N 0.248 120.686 120.400 0.064 0.000 2.057 354 K HA -0.125 4.191 4.320 -0.006 0.000 0.206 354 K C 1.623 178.318 176.600 0.159 0.000 1.050 354 K CA 1.460 57.826 56.287 0.133 0.000 0.935 354 K CB -0.423 32.163 32.500 0.144 0.000 0.715 354 K HN 0.328 nan 8.250 nan 0.000 0.439 355 E N 1.147 121.418 120.200 0.118 0.000 2.077 355 E HA -0.111 4.235 4.350 -0.006 0.000 0.193 355 E C 2.132 178.768 176.600 0.060 0.000 0.989 355 E CA 1.307 57.779 56.400 0.119 0.000 0.800 355 E CB -0.138 29.661 29.700 0.164 0.000 0.746 355 E HN 0.272 nan 8.360 nan 0.000 0.452 356 L N 0.443 121.678 121.223 0.020 0.000 2.072 356 L HA -0.101 4.235 4.340 -0.006 0.000 0.205 356 L C 2.551 179.359 176.870 -0.103 0.000 1.079 356 L CA 0.822 55.646 54.840 -0.027 0.000 0.752 356 L CB -0.399 41.644 42.059 -0.027 0.000 0.906 356 L HN 0.139 nan 8.230 nan 0.000 0.436 357 A N -0.500 122.205 122.820 -0.192 0.000 1.972 357 A HA -0.216 4.100 4.320 -0.006 0.000 0.219 357 A C 1.538 178.765 177.584 -0.596 0.000 1.169 357 A CA 1.696 53.478 52.037 -0.425 0.000 0.635 357 A CB -0.695 17.954 19.000 -0.585 0.000 0.810 357 A HN 0.587 nan 8.150 nan 0.000 0.446 358 H N -1.900 117.167 119.070 -0.006 0.000 2.784 358 H HA 0.210 4.763 4.556 -0.005 0.000 0.273 358 H C -0.459 174.856 175.328 -0.022 0.000 1.112 358 H CA -0.378 55.662 56.048 -0.013 0.000 1.162 358 H CB 0.222 29.979 29.762 -0.008 0.000 1.586 358 H HN 0.439 nan 8.280 nan 0.000 0.548 359 D N 2.939 123.354 120.400 0.025 0.000 2.412 359 D HA -0.026 4.610 4.640 -0.006 0.000 0.257 359 D C -1.134 175.156 176.300 -0.015 0.000 1.217 359 D CA -1.619 52.381 54.000 -0.000 0.000 0.897 359 D CB 1.273 42.064 40.800 -0.015 0.000 1.132 359 D HN 0.107 nan 8.370 nan 0.000 0.493 360 P HA -0.143 nan 4.420 nan 0.000 0.217 360 P C 1.297 178.575 177.300 -0.036 0.000 1.150 360 P CA 0.691 63.775 63.100 -0.026 0.000 0.832 360 P CB 0.198 31.880 31.700 -0.030 0.000 0.787 361 S N 0.160 115.835 115.700 -0.041 0.000 2.359 361 S HA -0.135 4.331 4.470 -0.006 0.000 0.223 361 S C 1.999 176.572 174.600 -0.045 0.000 1.039 361 S CA 1.273 59.448 58.200 -0.042 0.000 1.042 361 S CB -1.106 62.069 63.200 -0.041 0.000 0.915 361 S HN 0.136 nan 8.310 nan 0.000 0.439 362 L N 0.828 122.023 121.223 -0.046 0.000 2.141 362 L HA -0.131 4.205 4.340 -0.006 0.000 0.209 362 L C 2.646 179.478 176.870 -0.063 0.000 1.094 362 L CA 1.097 55.904 54.840 -0.054 0.000 0.763 362 L CB -0.423 41.602 42.059 -0.056 0.000 0.908 362 L HN 0.359 nan 8.230 nan 0.000 0.437 363 Q N -0.337 119.429 119.800 -0.057 0.000 2.172 363 Q HA -0.156 4.180 4.340 -0.006 0.000 0.200 363 Q C 2.183 178.146 176.000 -0.062 0.000 0.964 363 Q CA 1.025 56.791 55.803 -0.062 0.000 0.855 363 Q CB 0.126 28.834 28.738 -0.050 0.000 0.918 363 Q HN 0.372 nan 8.270 nan 0.000 0.444 364 K N 0.142 120.509 120.400 -0.054 0.000 2.097 364 K HA -0.108 4.208 4.320 -0.006 0.000 0.206 364 K C 1.877 178.442 176.600 -0.058 0.000 1.049 364 K CA 1.573 57.828 56.287 -0.052 0.000 0.933 364 K CB 0.059 32.532 32.500 -0.044 0.000 0.717 364 K HN 0.201 nan 8.250 nan 0.000 0.442 365 V N -2.797 117.081 119.914 -0.060 0.000 3.649 365 V HA 0.289 4.405 4.120 -0.006 0.000 0.275 365 V C 0.867 176.913 176.094 -0.079 0.000 1.281 365 V CA 0.512 62.774 62.300 -0.064 0.000 1.143 365 V CB -0.354 31.434 31.823 -0.058 0.000 0.892 365 V HN 0.408 nan 8.190 nan 0.000 0.441 366 G N 0.232 108.979 108.800 -0.088 0.000 2.160 366 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.251 366 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.251 366 G C 0.523 175.354 174.900 -0.114 0.000 1.008 366 G CA 0.791 45.825 45.100 -0.111 0.000 0.724 366 G HN 0.530 nan 8.290 nan 0.000 0.514 367 T N -0.949 113.546 114.554 -0.099 0.000 2.976 367 T HA 0.281 4.627 4.350 -0.006 0.000 0.257 367 T C 1.085 175.727 174.700 -0.097 0.000 1.051 367 T CA 1.171 63.212 62.100 -0.099 0.000 1.141 367 T CB 0.426 69.239 68.868 -0.091 0.000 0.881 367 T HN 0.284 nan 8.240 nan 0.000 0.461 368 V N 2.423 122.281 119.914 -0.093 0.000 2.417 368 V HA 0.526 4.642 4.120 -0.006 0.000 0.291 368 V C -0.611 175.422 176.094 -0.101 0.000 1.024 368 V CA -0.676 61.567 62.300 -0.094 0.000 0.861 368 V CB 1.774 33.540 31.823 -0.095 0.000 0.985 368 V HN 0.004 nan 8.190 nan 0.000 0.436 369 V N 3.763 123.611 119.914 -0.111 0.000 2.588 369 V HA 0.418 4.534 4.120 -0.006 0.000 0.304 369 V C -0.051 175.964 176.094 -0.132 0.000 1.042 369 V CA -0.783 61.437 62.300 -0.132 0.000 0.877 369 V CB 2.131 33.845 31.823 -0.182 0.000 0.996 369 V HN 0.779 nan 8.190 nan 0.000 0.425 370 E N 3.114 123.238 120.200 -0.126 0.000 2.129 370 E HA 0.233 4.580 4.350 -0.006 0.000 0.283 370 E C -0.776 175.711 176.600 -0.187 0.000 1.080 370 E CA -0.047 56.271 56.400 -0.136 0.000 0.867 370 E CB 1.519 31.165 29.700 -0.090 0.000 1.056 370 E HN 0.457 nan 8.360 nan 0.000 0.404 371 V N 4.532 124.263 119.914 -0.304 0.000 2.461 371 V HA 0.063 4.179 4.120 -0.006 0.000 0.275 371 V C 0.485 176.432 176.094 -0.245 0.000 1.047 371 V CA -0.602 61.496 62.300 -0.337 0.000 0.955 371 V CB 1.491 32.959 31.823 -0.593 0.000 0.988 371 V HN 0.329 nan 8.190 nan 0.000 0.471 372 V N 4.610 124.441 119.914 -0.138 0.000 2.370 372 V HA 0.193 4.309 4.120 -0.006 0.000 0.257 372 V C 0.158 176.229 176.094 -0.040 0.000 1.064 372 V CA 0.012 62.268 62.300 -0.074 0.000 0.975 372 V CB 0.765 32.559 31.823 -0.049 0.000 1.067 372 V HN 0.899 nan 8.190 nan 0.000 0.485 373 D N 4.644 125.035 120.400 -0.014 0.000 2.464 373 D HA 0.145 4.781 4.640 -0.006 0.000 0.243 373 D C 1.202 177.534 176.300 0.053 0.000 1.104 373 D CA -0.449 53.580 54.000 0.049 0.000 0.883 373 D CB 1.511 42.383 40.800 0.120 0.000 1.050 373 D HN 0.634 nan 8.370 nan 0.000 0.524 374 E N 4.241 124.468 120.200 0.044 0.000 2.347 374 E HA -0.143 4.203 4.350 -0.006 0.000 0.196 374 E C 1.250 177.877 176.600 0.045 0.000 1.008 374 E CA 0.425 56.848 56.400 0.038 0.000 0.852 374 E CB 0.119 29.837 29.700 0.030 0.000 0.783 374 E HN 0.419 nan 8.360 nan 0.000 0.505 375 I N 1.167 121.772 120.570 0.059 0.000 2.277 375 I HA -0.056 4.110 4.170 -0.006 0.000 0.243 375 I C 2.307 178.462 176.117 0.063 0.000 1.094 375 I CA 0.995 62.329 61.300 0.057 0.000 1.393 375 I CB -0.743 37.296 38.000 0.065 0.000 1.078 375 I HN 0.118 nan 8.210 nan 0.000 0.417 376 R N 0.267 120.817 120.500 0.085 0.000 2.335 376 R HA 0.388 4.724 4.340 -0.006 0.000 0.210 376 R C 0.460 176.815 176.300 0.091 0.000 0.892 376 R CA 0.510 56.665 56.100 0.092 0.000 1.048 376 R CB 0.581 30.956 30.300 0.126 0.000 1.067 376 R HN 0.390 nan 8.270 nan 0.000 0.524 377 G N 1.717 110.567 108.800 0.084 0.000 2.719 377 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.686 377 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.686 377 G C -0.989 173.970 174.900 0.098 0.000 1.201 377 G CA -0.888 44.258 45.100 0.076 0.000 0.768 377 G HN 0.312 nan 8.290 nan 0.000 0.629 378 N N 0.623 119.355 118.700 0.053 0.000 2.416 378 N HA 0.435 5.171 4.740 -0.006 0.000 0.246 378 N C 0.358 175.912 175.510 0.073 0.000 1.260 378 N CA 1.042 54.096 53.050 0.005 0.000 0.897 378 N CB 0.306 38.776 38.487 -0.028 0.000 1.110 378 N HN 0.918 nan 8.380 nan 0.000 0.439 379 H N -1.539 117.543 119.070 0.021 0.000 3.008 379 H HA 0.482 5.034 4.556 -0.007 0.000 0.354 379 H C -1.232 174.093 175.328 -0.005 0.000 1.252 379 H CA -0.953 55.105 56.048 0.018 0.000 1.117 379 H CB 0.592 30.372 29.762 0.029 0.000 1.857 379 H HN 0.208 nan 8.280 nan 0.000 0.547 380 L N 0.774 122.062 121.223 0.108 0.000 2.421 380 L HA 0.607 4.943 4.340 -0.006 0.000 0.263 380 L C 0.385 177.331 176.870 0.126 0.000 1.122 380 L CA -0.409 54.446 54.840 0.025 0.000 0.804 380 L CB 1.624 43.668 42.059 -0.024 0.000 1.150 380 L HN 0.876 nan 8.230 nan 0.000 0.457 381 T N 0.036 114.600 114.554 0.017 0.000 2.792 381 T HA 0.477 4.823 4.350 -0.006 0.000 0.303 381 T C -1.245 173.427 174.700 -0.046 0.000 1.310 381 T CA -0.424 61.686 62.100 0.016 0.000 1.007 381 T CB 1.713 70.637 68.868 0.092 0.000 1.335 381 T HN 0.178 nan 8.240 nan 0.000 0.504 382 V N 2.717 122.597 119.914 -0.058 0.000 2.498 382 V HA 0.633 4.749 4.120 -0.006 0.000 0.279 382 V C 1.331 177.432 176.094 0.012 0.000 1.048 382 V CA 0.158 62.422 62.300 -0.060 0.000 0.967 382 V CB 0.993 32.762 31.823 -0.090 0.000 0.988 382 V HN 1.035 nan 8.190 nan 0.000 0.473 383 G N 2.658 111.433 108.800 -0.043 0.000 2.574 383 G HA2 0.576 4.533 3.960 -0.006 0.000 0.248 383 G HA3 0.576 4.533 3.960 -0.006 0.000 0.248 383 G C 0.025 174.945 174.900 0.033 0.000 1.422 383 G CA -0.196 44.867 45.100 -0.061 0.000 1.051 383 G HN 1.063 nan 8.290 nan 0.000 0.560 384 A N 0.603 123.438 122.820 0.025 0.000 2.451 384 A HA 0.518 4.834 4.320 -0.006 0.000 0.266 384 A C -1.165 176.276 177.584 -0.238 0.000 1.119 384 A CA -0.970 51.068 52.037 0.001 0.000 0.786 384 A CB 0.567 19.724 19.000 0.261 0.000 1.061 384 A HN 0.379 nan 8.150 nan 0.000 0.503 385 P HA 0.089 nan 4.420 nan 0.000 0.249 385 P C -0.538 176.470 177.300 -0.486 0.000 1.229 385 P CA 0.430 63.231 63.100 -0.498 0.000 0.788 385 P CB -0.182 31.218 31.700 -0.501 0.000 1.072 386 F N 0.209 120.172 119.950 0.022 0.000 2.444 386 F HA 0.569 5.092 4.527 -0.006 0.000 0.342 386 F C 0.471 176.183 175.800 -0.146 0.000 1.121 386 F CA -1.633 56.298 58.000 -0.115 0.000 0.997 386 F CB 0.997 39.913 39.000 -0.140 0.000 1.130 386 F HN -0.435 nan 8.300 nan 0.000 0.454 387 K N 3.725 124.058 120.400 -0.113 0.000 2.206 387 K HA 0.546 4.862 4.320 -0.006 0.000 0.264 387 K C -1.410 175.053 176.600 -0.227 0.000 0.967 387 K CA -0.550 55.695 56.287 -0.069 0.000 0.844 387 K CB 1.743 34.207 32.500 -0.059 0.000 1.099 387 K HN 0.534 nan 8.250 nan 0.000 0.441 388 F N 0.148 120.139 119.950 0.069 0.000 2.520 388 F HA 0.121 4.644 4.527 -0.007 0.000 0.322 388 F C 1.716 177.554 175.800 0.063 0.000 1.103 388 F CA -0.689 57.379 58.000 0.114 0.000 0.926 388 F CB 1.848 41.014 39.000 0.278 0.000 1.154 388 F HN 0.557 nan 8.300 nan 0.000 0.453 389 S N 0.699 116.533 115.700 0.224 0.000 2.419 389 S HA -0.077 4.389 4.470 -0.006 0.000 0.233 389 S C 1.671 176.359 174.600 0.147 0.000 1.016 389 S CA 1.117 59.398 58.200 0.136 0.000 0.974 389 S CB -0.515 62.741 63.200 0.093 0.000 0.786 389 S HN 0.865 nan 8.310 nan 0.000 0.492 390 G N -0.106 108.823 108.800 0.215 0.000 3.159 390 G HA2 0.472 4.428 3.960 -0.006 0.000 0.232 390 G HA3 0.472 4.428 3.960 -0.006 0.000 0.232 390 G C -0.224 174.812 174.900 0.228 0.000 1.116 390 G CA -0.271 44.932 45.100 0.172 0.000 0.767 390 G HN 0.585 nan 8.290 nan 0.000 0.547 391 F N -0.051 119.931 119.950 0.053 0.000 2.665 391 F HA 0.640 5.164 4.527 -0.006 0.000 0.308 391 F C -2.027 173.795 175.800 0.036 0.000 1.112 391 F CA -1.166 56.829 58.000 -0.008 0.000 0.972 391 F CB 1.434 40.355 39.000 -0.131 0.000 1.295 391 F HN -0.169 nan 8.300 nan 0.000 0.440 392 Q N 4.619 124.022 119.800 -0.661 0.000 2.337 392 Q HA 0.443 4.780 4.340 -0.006 0.000 0.270 392 Q C -2.773 172.812 176.000 -0.692 0.000 1.043 392 Q CA -2.041 53.338 55.803 -0.707 0.000 0.794 392 Q CB 2.285 30.858 28.738 -0.276 0.000 1.281 392 Q HN 0.432 nan 8.270 nan 0.000 0.446 393 P HA 0.080 nan 4.420 nan 0.000 0.271 393 P C -0.854 176.350 177.300 -0.161 0.000 1.216 393 P CA 0.007 62.992 63.100 -0.192 0.000 0.776 393 P CB 0.600 32.196 31.700 -0.174 0.000 0.881 394 E N 2.319 122.476 120.200 -0.072 0.000 2.101 394 E HA 0.345 4.691 4.350 -0.006 0.000 0.260 394 E C -0.356 176.170 176.600 -0.124 0.000 0.897 394 E CA -0.361 55.981 56.400 -0.096 0.000 0.744 394 E CB 0.665 30.344 29.700 -0.035 0.000 1.140 394 E HN 0.370 nan 8.360 nan 0.000 0.419 395 I N 2.128 122.558 120.570 -0.233 0.000 2.428 395 I HA 0.245 4.411 4.170 -0.006 0.000 0.289 395 I C 0.308 176.357 176.117 -0.113 0.000 1.019 395 I CA 0.024 61.159 61.300 -0.275 0.000 1.351 395 I CB 1.510 39.198 38.000 -0.520 0.000 1.412 395 I HN 0.346 nan 8.210 nan 0.000 0.513 396 T N 4.978 119.523 114.554 -0.016 0.000 2.933 396 T HA 0.373 4.719 4.350 -0.006 0.000 0.305 396 T C -0.479 174.266 174.700 0.076 0.000 1.092 396 T CA -0.839 61.275 62.100 0.024 0.000 1.008 396 T CB 1.395 70.285 68.868 0.038 0.000 1.102 396 T HN 0.658 nan 8.240 nan 0.000 0.469 397 R N 2.012 122.560 120.500 0.081 0.000 2.784 397 R HA 0.665 5.001 4.340 -0.006 0.000 0.266 397 R C 0.266 176.667 176.300 0.169 0.000 1.044 397 R CA -0.441 55.740 56.100 0.135 0.000 1.151 397 R CB 0.163 30.541 30.300 0.130 0.000 1.037 397 R HN 0.550 nan 8.270 nan 0.000 0.478 398 A N 2.961 125.902 122.820 0.201 0.000 2.445 398 A HA 0.319 4.635 4.320 -0.006 0.000 0.242 398 A C -1.963 175.801 177.584 0.301 0.000 1.075 398 A CA -1.432 50.718 52.037 0.188 0.000 0.777 398 A CB -0.307 18.756 19.000 0.105 0.000 1.013 398 A HN 0.746 nan 8.150 nan 0.000 0.493 399 P HA 0.307 nan 4.420 nan 0.000 0.279 399 P C -0.418 177.049 177.300 0.278 0.000 1.239 399 P CA -0.200 63.105 63.100 0.341 0.000 0.789 399 P CB 0.560 32.507 31.700 0.412 0.000 0.933 400 L N 1.952 123.247 121.223 0.120 0.000 2.482 400 L HA 0.061 4.397 4.340 -0.006 0.000 0.273 400 L C 1.159 178.028 176.870 -0.001 0.000 1.228 400 L CA -0.743 54.114 54.840 0.028 0.000 0.827 400 L CB -0.154 41.898 42.059 -0.011 0.000 1.099 400 L HN 0.299 nan 8.230 nan 0.000 0.494 401 L N 2.594 123.786 121.223 -0.051 0.000 2.477 401 L HA 0.248 4.584 4.340 -0.006 0.000 0.272 401 L C 0.985 177.848 176.870 -0.011 0.000 1.157 401 L CA 1.054 55.869 54.840 -0.042 0.000 0.889 401 L CB 0.013 42.030 42.059 -0.070 0.000 1.158 401 L HN 0.765 nan 8.230 nan 0.000 0.473 402 G N 3.003 111.815 108.800 0.020 0.000 2.179 402 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.257 402 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.257 402 G C 0.890 175.782 174.900 -0.014 0.000 1.010 402 G CA 0.752 45.869 45.100 0.029 0.000 0.736 402 G HN 0.828 nan 8.290 nan 0.000 0.513 403 E N -0.736 119.406 120.200 -0.096 0.000 2.153 403 E HA -0.143 4.203 4.350 -0.006 0.000 0.194 403 E C 1.639 178.004 176.600 -0.391 0.000 0.988 403 E CA 1.390 57.620 56.400 -0.283 0.000 0.811 403 E CB -0.039 29.382 29.700 -0.466 0.000 0.746 403 E HN 0.843 nan 8.360 nan 0.000 0.466 404 H N -1.497 117.601 119.070 0.046 0.000 2.594 404 H HA 0.201 4.753 4.556 -0.007 0.000 0.279 404 H C 1.454 176.799 175.328 0.029 0.000 1.042 404 H CA 0.286 56.356 56.048 0.037 0.000 1.177 404 H CB 0.707 30.488 29.762 0.032 0.000 1.524 404 H HN 0.007 nan 8.280 nan 0.000 0.537 405 T N 0.851 115.462 114.554 0.094 0.000 2.565 405 T HA -0.224 4.122 4.350 -0.006 0.000 0.265 405 T C 1.412 176.138 174.700 0.044 0.000 1.082 405 T CA 2.144 64.280 62.100 0.061 0.000 1.173 405 T CB -0.195 68.710 68.868 0.063 0.000 0.864 405 T HN 0.453 nan 8.240 nan 0.000 0.425 406 D N 0.306 120.744 120.400 0.063 0.000 2.117 406 D HA -0.064 4.572 4.640 -0.006 0.000 0.198 406 D C 2.151 178.481 176.300 0.050 0.000 0.982 406 D CA 0.897 54.930 54.000 0.054 0.000 0.828 406 D CB -0.444 40.410 40.800 0.089 0.000 0.967 406 D HN 0.561 nan 8.370 nan 0.000 0.464 407 E N 0.606 120.849 120.200 0.072 0.000 2.110 407 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 407 E C 1.982 178.614 176.600 0.053 0.000 0.988 407 E CA 0.773 57.216 56.400 0.072 0.000 0.804 407 E CB 0.197 29.966 29.700 0.115 0.000 0.745 407 E HN 0.019 nan 8.360 nan 0.000 0.458 408 V N 1.256 121.203 119.914 0.056 0.000 2.358 408 V HA -0.233 3.883 4.120 -0.006 0.000 0.246 408 V C 2.425 178.525 176.094 0.010 0.000 1.047 408 V CA 1.305 63.621 62.300 0.026 0.000 1.035 408 V CB -0.357 31.480 31.823 0.023 0.000 0.658 408 V HN 0.344 nan 8.190 nan 0.000 0.452 409 L N -0.573 120.653 121.223 0.006 0.000 2.141 409 L HA -0.164 4.172 4.340 -0.006 0.000 0.209 409 L C 2.496 179.367 176.870 0.001 0.000 1.094 409 L CA 1.512 56.348 54.840 -0.007 0.000 0.763 409 L CB -0.528 41.515 42.059 -0.027 0.000 0.908 409 L HN 0.301 nan 8.230 nan 0.000 0.437 410 K N -0.049 120.357 120.400 0.010 0.000 2.167 410 K HA -0.110 4.206 4.320 -0.006 0.000 0.203 410 K C 1.871 178.477 176.600 0.010 0.000 1.052 410 K CA 0.820 57.114 56.287 0.013 0.000 0.956 410 K CB 0.062 32.574 32.500 0.020 0.000 0.735 410 K HN 0.324 nan 8.250 nan 0.000 0.451 411 E N 0.769 120.974 120.200 0.009 0.000 2.268 411 E HA -0.116 4.231 4.350 -0.006 0.000 0.195 411 E C 1.546 178.147 176.600 0.002 0.000 0.995 411 E CA 0.646 57.049 56.400 0.005 0.000 0.836 411 E CB 0.051 29.752 29.700 0.002 0.000 0.763 411 E HN 0.255 nan 8.360 nan 0.000 0.491 412 L N -0.621 120.603 121.223 0.002 0.000 2.552 412 L HA 0.086 4.422 4.340 -0.006 0.000 0.227 412 L C 1.403 178.276 176.870 0.004 0.000 1.146 412 L CA 0.497 55.339 54.840 0.002 0.000 0.858 412 L CB 0.020 42.080 42.059 0.002 0.000 0.969 412 L HN 0.293 nan 8.230 nan 0.000 0.451 413 G N 0.173 108.976 108.800 0.005 0.000 2.144 413 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.218 413 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.218 413 G C 0.129 175.032 174.900 0.007 0.000 0.988 413 G CA -0.451 44.653 45.100 0.006 0.000 0.659 413 G HN 0.175 nan 8.290 nan 0.000 0.522 414 L N 2.156 123.382 121.223 0.005 0.000 2.349 414 L HA 0.393 4.729 4.340 -0.006 0.000 0.275 414 L C 0.931 177.805 176.870 0.007 0.000 1.115 414 L CA -0.747 54.096 54.840 0.005 0.000 0.820 414 L CB 0.608 42.666 42.059 -0.001 0.000 1.135 414 L HN 0.440 nan 8.230 nan 0.000 0.445 415 D N 0.958 121.363 120.400 0.008 0.000 2.411 415 D HA 0.009 4.645 4.640 -0.006 0.000 0.251 415 D C -0.068 176.241 176.300 0.014 0.000 1.201 415 D CA -0.451 53.556 54.000 0.011 0.000 0.996 415 D CB 1.301 42.108 40.800 0.011 0.000 1.101 415 D HN 0.515 nan 8.370 nan 0.000 0.504 416 D N -0.112 120.299 120.400 0.018 0.000 2.178 416 D HA -0.058 4.578 4.640 -0.006 0.000 0.202 416 D C 1.903 178.221 176.300 0.029 0.000 0.974 416 D CA 1.672 55.688 54.000 0.026 0.000 0.841 416 D CB -0.039 40.777 40.800 0.026 0.000 0.953 416 D HN 0.529 nan 8.370 nan 0.000 0.478 417 A N 0.626 123.460 122.820 0.024 0.000 1.929 417 A HA -0.138 4.178 4.320 -0.006 0.000 0.216 417 A C 2.014 179.611 177.584 0.023 0.000 1.176 417 A CA 1.252 53.303 52.037 0.024 0.000 0.628 417 A CB -0.380 18.632 19.000 0.019 0.000 0.816 417 A HN 0.052 nan 8.150 nan 0.000 0.444 418 K N -0.241 120.168 120.400 0.016 0.000 2.211 418 K HA 0.021 4.337 4.320 -0.006 0.000 0.203 418 K C 1.577 178.177 176.600 0.000 0.000 1.050 418 K CA 1.103 57.396 56.287 0.009 0.000 0.945 418 K CB -0.309 32.195 32.500 0.006 0.000 0.732 418 K HN 0.515 nan 8.250 nan 0.000 0.451 419 I N 0.659 121.231 120.570 0.003 0.000 2.315 419 I HA -0.258 3.908 4.170 -0.006 0.000 0.248 419 I C 1.924 178.049 176.117 0.013 0.000 1.117 419 I CA 1.232 62.519 61.300 -0.022 0.000 1.404 419 I CB -0.052 37.950 38.000 0.003 0.000 1.071 419 I HN 0.110 nan 8.210 nan 0.000 0.419 420 K N 0.362 120.808 120.400 0.077 0.000 2.148 420 K HA -0.223 4.093 4.320 -0.006 0.000 0.204 420 K C 2.013 178.671 176.600 0.097 0.000 1.050 420 K CA 1.246 57.610 56.287 0.127 0.000 0.942 420 K CB -0.117 32.434 32.500 0.085 0.000 0.724 420 K HN 0.335 nan 8.250 nan 0.000 0.446 421 E N 1.263 121.492 120.200 0.049 0.000 2.047 421 E HA -0.181 4.165 4.350 -0.006 0.000 0.191 421 E C 1.908 178.526 176.600 0.030 0.000 0.987 421 E CA 0.883 57.305 56.400 0.036 0.000 0.799 421 E CB 0.007 29.719 29.700 0.021 0.000 0.752 421 E HN 0.195 nan 8.360 nan 0.000 0.449 422 L N 0.505 121.726 121.223 -0.004 0.000 2.083 422 L HA -0.195 4.142 4.340 -0.006 0.000 0.209 422 L C 2.752 179.609 176.870 -0.022 0.000 1.083 422 L CA 1.045 55.864 54.840 -0.036 0.000 0.752 422 L CB -0.637 41.366 42.059 -0.092 0.000 0.899 422 L HN 0.260 nan 8.230 nan 0.000 0.433 423 H N 0.028 119.106 119.070 0.013 0.000 2.290 423 H HA -0.096 4.456 4.556 -0.007 0.000 0.298 423 H C 2.262 177.596 175.328 0.009 0.000 1.087 423 H CA 1.682 57.737 56.048 0.011 0.000 1.291 423 H CB -0.142 29.625 29.762 0.008 0.000 1.369 423 H HN 0.347 nan 8.280 nan 0.000 0.492 424 A N 0.707 123.612 122.820 0.143 0.000 2.066 424 A HA -0.089 4.228 4.320 -0.006 0.000 0.218 424 A C 2.167 179.783 177.584 0.053 0.000 1.157 424 A CA 0.963 53.047 52.037 0.078 0.000 0.670 424 A CB -0.162 18.873 19.000 0.058 0.000 0.804 424 A HN 0.263 nan 8.150 nan 0.000 0.453 425 K N -1.222 119.207 120.400 0.048 0.000 2.487 425 K HA 0.077 4.393 4.320 -0.006 0.000 0.192 425 K C 0.105 176.725 176.600 0.033 0.000 1.027 425 K CA 0.264 56.570 56.287 0.033 0.000 1.054 425 K CB 0.110 32.625 32.500 0.025 0.000 0.824 425 K HN 0.414 nan 8.250 nan 0.000 0.510 426 Q N -1.261 118.567 119.800 0.046 0.000 2.494 426 Q HA -0.162 4.174 4.340 -0.006 0.000 0.266 426 Q C 0.805 176.826 176.000 0.035 0.000 1.053 426 Q CA 0.780 56.610 55.803 0.045 0.000 1.029 426 Q CB -1.864 26.893 28.738 0.032 0.000 1.423 426 Q HN 0.384 nan 8.270 nan 0.000 0.516 427 V N -5.350 114.580 119.914 0.028 0.000 2.992 427 V HA 0.330 4.446 4.120 -0.006 0.000 0.250 427 V C 0.930 177.030 176.094 0.010 0.000 1.090 427 V CA 1.072 63.383 62.300 0.018 0.000 1.101 427 V CB 0.651 32.481 31.823 0.012 0.000 0.743 427 V HN 0.143 nan 8.190 nan 0.000 0.468 428 V N 0.000 119.912 119.914 -0.003 0.000 2.409 428 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 428 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 428 V CB 0.000 31.719 31.823 -0.173 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556