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 3fxg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSVKDFPKIK AIRSFIIGGV GSGGDYHNVK GGHWLIDSDI STPASKWEQY DATA SEQUENCE KKSRTSWGIN VLGSFLVEIE ATDGTVGFAT GFGGPPACWL VHQHFERFLI DATA SEQUENCE GADPRNTNLL FEQXYRASXF YGRKGLPIAV ISVIDLALWD LLGKVRNEPV DATA SEQUENCE YRLIGGATKE RLDFYCTGPE PTAAKAXGFW GGKVPLPFCP DDGHEGLRKN DATA SEQUENCE VEFLRKHREA VGPDFPIXVD CYXSLNVSYT IELVKACLDL NINWWEECLS DATA SEQUENCE PDDTDGFALI KRAHPTVKFT TGEHEYSRYG FRKLVEGRNL DIIQPDVXWL DATA SEQUENCE GGLTELLKVA ALAAAYDVPV VPHASGPYSY HFQISQPNTP FQEYLANSPD DATA SEQUENCE GKSVLPVFGD LFIDEPIPTK GYLTTADLDK PGFGLTINPA ARAKLIPSDY DATA SEQUENCE LFKVPE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 S N 0.684 116.391 115.700 0.012 0.000 2.499 3 S HA 0.477 4.947 4.470 -0.001 0.000 0.225 3 S C 0.565 175.174 174.600 0.014 0.000 1.050 3 S CA 0.849 59.056 58.200 0.011 0.000 0.928 3 S CB 0.275 63.480 63.200 0.009 0.000 0.803 3 S HN 1.082 nan 8.310 nan 0.000 0.506 4 V N -0.124 119.802 119.914 0.019 0.000 3.126 4 V HA 0.594 4.713 4.120 -0.001 0.000 0.314 4 V C -0.326 175.792 176.094 0.040 0.000 1.138 4 V CA -1.428 60.889 62.300 0.027 0.000 1.034 4 V CB 1.303 33.141 31.823 0.024 0.000 1.075 4 V HN 0.217 nan 8.190 nan 0.000 0.442 5 K N 0.982 121.418 120.400 0.060 0.000 2.489 5 K HA 0.025 4.344 4.320 -0.001 0.000 0.278 5 K C -0.421 176.241 176.600 0.103 0.000 1.000 5 K CA 0.107 56.443 56.287 0.082 0.000 1.012 5 K CB 0.355 32.932 32.500 0.129 0.000 0.903 5 K HN 0.942 nan 8.250 nan 0.000 0.485 6 D N 4.902 125.343 120.400 0.069 0.000 2.468 6 D HA 0.075 4.715 4.640 -0.001 0.000 0.218 6 D C -1.002 175.345 176.300 0.078 0.000 1.155 6 D CA -0.370 53.671 54.000 0.068 0.000 0.924 6 D CB -0.451 40.366 40.800 0.027 0.000 1.029 6 D HN 0.298 nan 8.370 nan 0.000 0.515 7 F N 4.495 124.435 119.950 -0.016 0.000 2.495 7 F HA 0.240 4.766 4.527 -0.002 0.000 0.365 7 F C -1.364 174.425 175.800 -0.017 0.000 1.090 7 F CA -1.464 56.523 58.000 -0.021 0.000 1.235 7 F CB 0.588 39.569 39.000 -0.032 0.000 1.119 7 F HN 0.282 nan 8.300 nan 0.000 0.562 8 P HA 0.103 nan 4.420 nan 0.000 0.271 8 P C -1.229 176.123 177.300 0.087 0.000 1.218 8 P CA -0.229 62.843 63.100 -0.047 0.000 0.780 8 P CB 1.040 32.653 31.700 -0.146 0.000 0.901 9 K N 1.434 121.875 120.400 0.068 0.000 2.177 9 K HA 0.481 4.800 4.320 -0.001 0.000 0.238 9 K C 0.381 177.018 176.600 0.062 0.000 1.015 9 K CA -1.117 55.218 56.287 0.081 0.000 0.922 9 K CB 0.805 33.342 32.500 0.061 0.000 1.127 9 K HN 0.400 nan 8.250 nan 0.000 0.469 10 I N 2.255 122.862 120.570 0.062 0.000 2.533 10 I HA -0.044 4.125 4.170 -0.001 0.000 0.284 10 I C 1.467 177.613 176.117 0.049 0.000 1.109 10 I CA 0.386 61.720 61.300 0.058 0.000 1.412 10 I CB 0.615 38.652 38.000 0.062 0.000 1.396 10 I HN 0.667 nan 8.210 nan 0.000 0.543 11 K N 5.665 126.094 120.400 0.048 0.000 2.214 11 K HA 0.347 4.666 4.320 -0.001 0.000 0.201 11 K C 0.380 177.007 176.600 0.045 0.000 1.049 11 K CA 0.489 56.800 56.287 0.041 0.000 0.978 11 K CB 0.536 33.058 32.500 0.037 0.000 0.842 11 K HN 0.754 nan 8.250 nan 0.000 0.474 12 A N 0.791 123.647 122.820 0.060 0.000 2.599 12 A HA 0.553 4.872 4.320 -0.001 0.000 0.290 12 A C -1.886 175.755 177.584 0.096 0.000 1.101 12 A CA -0.781 51.298 52.037 0.069 0.000 0.674 12 A CB 1.516 20.554 19.000 0.065 0.000 1.277 12 A HN 0.144 nan 8.150 nan 0.000 0.419 13 I N 0.375 121.014 120.570 0.114 0.000 2.569 13 I HA 0.604 4.773 4.170 -0.001 0.000 0.290 13 I C -0.978 175.264 176.117 0.208 0.000 1.088 13 I CA -0.467 60.919 61.300 0.143 0.000 1.047 13 I CB 1.738 39.802 38.000 0.107 0.000 1.237 13 I HN 0.875 nan 8.210 nan 0.000 0.421 14 R N 4.136 124.753 120.500 0.195 0.000 2.807 14 R HA 0.712 5.051 4.340 -0.001 0.000 0.276 14 R C -0.837 175.513 176.300 0.084 0.000 0.979 14 R CA -0.723 55.456 56.100 0.132 0.000 0.928 14 R CB 2.374 32.711 30.300 0.062 0.000 1.191 14 R HN 0.733 nan 8.270 nan 0.000 0.471 15 S N 1.132 116.801 115.700 -0.052 0.000 2.549 15 S HA 0.764 5.233 4.470 -0.001 0.000 0.280 15 S C -0.978 173.412 174.600 -0.351 0.000 1.109 15 S CA -0.798 57.422 58.200 0.033 0.000 0.905 15 S CB 1.285 64.652 63.200 0.279 0.000 1.081 15 S HN 0.394 nan 8.310 nan 0.000 0.477 16 F N 0.197 120.302 119.950 0.258 0.000 2.613 16 F HA 0.639 5.164 4.527 -0.003 0.000 0.310 16 F C -0.744 175.189 175.800 0.222 0.000 1.085 16 F CA -1.061 57.058 58.000 0.199 0.000 0.945 16 F CB 1.364 40.434 39.000 0.118 0.000 1.298 16 F HN 0.429 nan 8.300 nan 0.000 0.455 17 I N 3.382 124.181 120.570 0.381 0.000 2.437 17 I HA 0.306 4.475 4.170 -0.001 0.000 0.298 17 I C -0.429 175.821 176.117 0.222 0.000 0.984 17 I CA -0.509 60.967 61.300 0.292 0.000 1.214 17 I CB 0.987 39.136 38.000 0.248 0.000 1.365 17 I HN 0.228 nan 8.210 nan 0.000 0.469 18 I N 5.016 125.682 120.570 0.161 0.000 2.322 18 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 18 I C 1.019 177.174 176.117 0.063 0.000 1.060 18 I CA -0.180 61.166 61.300 0.077 0.000 1.309 18 I CB -0.039 37.980 38.000 0.032 0.000 1.415 18 I HN 0.643 nan 8.210 nan 0.000 0.492 19 G N 3.886 112.711 108.800 0.042 0.000 2.614 19 G HA2 0.442 4.402 3.960 -0.001 0.000 0.239 19 G HA3 0.442 4.402 3.960 -0.001 0.000 0.239 19 G C 0.578 175.487 174.900 0.016 0.000 1.240 19 G CA 0.468 45.584 45.100 0.027 0.000 0.842 19 G HN 1.089 nan 8.290 nan 0.000 0.584 20 G N -1.301 107.507 108.800 0.014 0.000 2.598 20 G HA2 0.211 4.170 3.960 -0.001 0.000 0.244 20 G HA3 0.211 4.170 3.960 -0.001 0.000 0.244 20 G C 0.144 175.056 174.900 0.019 0.000 1.302 20 G CA 0.851 45.958 45.100 0.012 0.000 0.903 20 G HN 2.238 nan 8.290 nan 0.000 0.575 21 V N -3.852 116.072 119.914 0.016 0.000 3.158 21 V HA 0.944 5.063 4.120 -0.001 0.000 0.311 21 V C 1.593 177.697 176.094 0.016 0.000 1.181 21 V CA 0.555 62.865 62.300 0.018 0.000 1.054 21 V CB 0.972 32.803 31.823 0.013 0.000 1.085 21 V HN 3.094 nan 8.190 nan 0.000 0.446 22 G N 0.475 109.282 108.800 0.012 0.000 2.168 22 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.257 22 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.257 22 G C 0.259 175.175 174.900 0.026 0.000 0.997 22 G CA 0.730 45.840 45.100 0.016 0.000 0.708 22 G HN 1.728 nan 8.290 nan 0.000 0.520 23 S N -0.630 115.082 115.700 0.020 0.000 2.677 23 S HA 0.821 5.290 4.470 -0.001 0.000 0.283 23 S C 0.254 174.853 174.600 -0.001 0.000 1.159 23 S CA 1.028 59.230 58.200 0.003 0.000 1.001 23 S CB 1.084 64.263 63.200 -0.034 0.000 1.032 23 S HN 2.321 nan 8.310 nan 0.000 0.487 24 G N 2.836 111.648 108.800 0.019 0.000 2.384 24 G HA2 0.138 4.097 3.960 -0.001 0.000 0.668 24 G HA3 0.138 4.097 3.960 -0.001 0.000 0.668 24 G C 0.599 175.578 174.900 0.132 0.000 1.280 24 G CA -0.066 45.029 45.100 -0.007 0.000 0.992 24 G HN 1.299 nan 8.290 nan 0.000 0.512 25 G N -0.868 107.955 108.800 0.038 0.000 2.509 25 G HA2 0.174 4.133 3.960 -0.001 0.000 0.218 25 G HA3 0.174 4.133 3.960 -0.001 0.000 0.218 25 G C 0.568 175.446 174.900 -0.036 0.000 1.124 25 G CA 1.321 46.462 45.100 0.067 0.000 0.776 25 G HN 0.753 nan 8.290 nan 0.000 0.547 26 D N -0.015 120.451 120.400 0.110 0.000 2.435 26 D HA 0.140 4.779 4.640 -0.001 0.000 0.230 26 D C 0.908 177.215 176.300 0.012 0.000 1.215 26 D CA -0.707 53.393 54.000 0.168 0.000 0.947 26 D CB 0.109 41.082 40.800 0.289 0.000 1.048 26 D HN 0.287 nan 8.370 nan 0.000 0.512 27 Y N 1.642 121.933 120.300 -0.016 0.000 2.181 27 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 27 Y C 1.722 177.310 175.900 -0.520 0.000 1.179 27 Y CA 1.453 59.347 58.100 -0.343 0.000 1.179 27 Y CB -0.486 37.632 38.460 -0.571 0.000 0.973 27 Y HN 0.611 nan 8.280 nan 0.000 0.519 28 H N -2.150 117.006 119.070 0.143 0.000 2.529 28 H HA 0.122 4.677 4.556 -0.002 0.000 0.277 28 H C 0.319 175.607 175.328 -0.066 0.000 1.004 28 H CA -0.005 56.020 56.048 -0.039 0.000 1.167 28 H CB -0.089 29.659 29.762 -0.024 0.000 1.445 28 H HN 0.063 nan 8.280 nan 0.000 0.554 29 N N 1.985 120.713 118.700 0.046 0.000 3.188 29 N HA 0.090 4.829 4.740 -0.001 0.000 0.279 29 N C -0.602 174.894 175.510 -0.024 0.000 1.213 29 N CA -0.370 52.698 53.050 0.030 0.000 1.138 29 N CB -0.052 38.480 38.487 0.074 0.000 1.417 29 N HN 0.184 nan 8.380 nan 0.000 0.526 30 V N -1.120 118.749 119.914 -0.076 0.000 3.166 30 V HA 0.590 4.709 4.120 -0.001 0.000 0.317 30 V C 0.411 176.489 176.094 -0.026 0.000 1.136 30 V CA -1.327 60.920 62.300 -0.089 0.000 1.035 30 V CB 1.172 32.828 31.823 -0.277 0.000 1.110 30 V HN 0.256 nan 8.190 nan 0.000 0.450 31 K N 0.933 121.348 120.400 0.024 0.000 2.319 31 K HA 0.420 4.739 4.320 -0.001 0.000 0.265 31 K C 0.576 177.210 176.600 0.056 0.000 1.000 31 K CA 0.329 56.641 56.287 0.042 0.000 0.943 31 K CB 0.564 33.099 32.500 0.058 0.000 0.950 31 K HN 1.241 nan 8.250 nan 0.000 0.485 32 G N 0.596 109.420 108.800 0.040 0.000 2.484 32 G HA2 0.318 4.277 3.960 -0.001 0.000 0.235 32 G HA3 0.318 4.277 3.960 -0.001 0.000 0.235 32 G C 0.808 175.747 174.900 0.064 0.000 1.282 32 G CA 0.165 45.291 45.100 0.043 0.000 0.857 32 G HN 0.962 nan 8.290 nan 0.000 0.571 33 G N -0.061 108.782 108.800 0.071 0.000 2.258 33 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.233 33 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.233 33 G C 0.572 175.535 174.900 0.105 0.000 1.006 33 G CA 0.503 45.649 45.100 0.077 0.000 0.620 33 G HN 1.057 nan 8.290 nan 0.000 0.511 34 H N 1.593 120.671 119.070 0.013 0.000 2.848 34 H HA 0.144 4.699 4.556 -0.002 0.000 0.341 34 H C 1.968 177.284 175.328 -0.021 0.000 1.060 34 H CA 0.546 56.584 56.048 -0.016 0.000 1.444 34 H CB 0.070 29.767 29.762 -0.108 0.000 1.446 34 H HN 0.512 nan 8.280 nan 0.000 0.583 35 W N 5.397 126.779 121.300 0.137 0.000 2.364 35 W HA -0.132 4.528 4.660 -0.001 0.000 0.281 35 W C 0.815 177.458 176.519 0.207 0.000 1.219 35 W CA 0.136 57.563 57.345 0.138 0.000 1.220 35 W CB -0.874 28.623 29.460 0.063 0.000 1.127 35 W HN 0.493 nan 8.180 nan 0.000 0.556 36 L N 1.490 122.313 121.223 -0.666 0.000 2.191 36 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 36 L C 2.433 179.118 176.870 -0.308 0.000 1.103 36 L CA 1.898 56.218 54.840 -0.868 0.000 0.769 36 L CB -0.334 41.149 42.059 -0.960 0.000 0.908 36 L HN 0.136 nan 8.230 nan 0.000 0.438 37 I N -6.728 113.752 120.570 -0.149 0.000 4.592 37 I HA 0.195 4.364 4.170 -0.001 0.000 0.329 37 I C 0.431 176.539 176.117 -0.014 0.000 1.309 37 I CA 0.051 61.294 61.300 -0.096 0.000 1.243 37 I CB 0.360 38.293 38.000 -0.112 0.000 1.241 37 I HN -0.144 nan 8.210 nan 0.000 0.434 38 D N 2.251 122.678 120.400 0.045 0.000 2.501 38 D HA 0.227 4.866 4.640 -0.001 0.000 0.224 38 D C 0.562 176.924 176.300 0.103 0.000 1.202 38 D CA 0.350 54.394 54.000 0.072 0.000 0.829 38 D CB 0.951 41.794 40.800 0.072 0.000 1.023 38 D HN 0.461 nan 8.370 nan 0.000 0.499 39 S N -0.624 115.156 115.700 0.133 0.000 2.739 39 S HA 0.367 4.836 4.470 -0.001 0.000 0.306 39 S C -0.141 174.500 174.600 0.069 0.000 1.115 39 S CA -0.883 57.399 58.200 0.137 0.000 0.985 39 S CB 2.087 65.431 63.200 0.241 0.000 1.133 39 S HN -0.203 nan 8.310 nan 0.000 0.541 40 D N 1.127 121.522 120.400 -0.009 0.000 2.346 40 D HA 0.358 4.997 4.640 -0.001 0.000 0.260 40 D C -0.548 175.642 176.300 -0.183 0.000 1.252 40 D CA 0.562 54.478 54.000 -0.140 0.000 0.895 40 D CB 0.014 40.617 40.800 -0.328 0.000 1.097 40 D HN 0.457 nan 8.370 nan 0.000 0.489 41 I N 1.153 121.670 120.570 -0.087 0.000 2.534 41 I HA 0.037 4.206 4.170 -0.001 0.000 0.288 41 I C 0.236 176.354 176.117 0.001 0.000 1.077 41 I CA -0.724 60.553 61.300 -0.037 0.000 1.051 41 I CB 2.147 40.178 38.000 0.051 0.000 1.234 41 I HN 0.089 nan 8.210 nan 0.000 0.425 42 S N 4.342 120.037 115.700 -0.009 0.000 2.510 42 S HA 0.437 4.906 4.470 -0.001 0.000 0.279 42 S C -0.030 174.651 174.600 0.134 0.000 1.284 42 S CA -0.063 58.157 58.200 0.034 0.000 1.059 42 S CB 0.111 63.330 63.200 0.032 0.000 0.901 42 S HN 0.766 nan 8.310 nan 0.000 0.491 43 T N 2.769 117.381 114.554 0.097 0.000 2.838 43 T HA 0.569 4.918 4.350 -0.001 0.000 0.292 43 T C -2.546 172.076 174.700 -0.131 0.000 1.113 43 T CA -1.629 60.552 62.100 0.136 0.000 1.008 43 T CB 1.130 70.128 68.868 0.217 0.000 1.259 43 T HN 0.218 nan 8.240 nan 0.000 0.520 44 P HA 0.134 nan 4.420 nan 0.000 0.222 44 P C 0.994 178.046 177.300 -0.414 0.000 1.147 44 P CA 0.971 63.867 63.100 -0.339 0.000 0.790 44 P CB -0.107 31.373 31.700 -0.366 0.000 0.780 45 A N -1.479 121.038 122.820 -0.506 0.000 2.308 45 A HA 0.126 4.445 4.320 -0.001 0.000 0.217 45 A C 1.922 179.400 177.584 -0.176 0.000 1.216 45 A CA 0.270 52.117 52.037 -0.317 0.000 0.864 45 A CB -0.760 17.910 19.000 -0.551 0.000 0.902 45 A HN -0.002 nan 8.150 nan 0.000 0.499 46 S N 0.679 116.252 115.700 -0.212 0.000 2.500 46 S HA -0.119 4.350 4.470 -0.001 0.000 0.239 46 S C 1.641 176.106 174.600 -0.225 0.000 0.989 46 S CA 1.170 59.310 58.200 -0.100 0.000 0.951 46 S CB -0.189 62.972 63.200 -0.066 0.000 0.759 46 S HN 0.674 nan 8.310 nan 0.000 0.523 47 K N 0.147 120.208 120.400 -0.566 0.000 2.209 47 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 47 K C -0.040 176.159 176.600 -0.669 0.000 1.048 47 K CA 0.580 56.395 56.287 -0.787 0.000 0.940 47 K CB 0.043 31.722 32.500 -1.368 0.000 0.729 47 K HN 0.399 nan 8.250 nan 0.000 0.451 48 W N 1.825 123.164 121.300 0.066 0.000 2.417 48 W HA 0.212 4.871 4.660 -0.001 0.000 0.315 48 W C 0.852 177.408 176.519 0.063 0.000 1.045 48 W CA -1.091 56.307 57.345 0.088 0.000 1.221 48 W CB 0.948 30.524 29.460 0.194 0.000 1.309 48 W HN -0.026 nan 8.180 nan 0.000 0.453 49 E N 1.490 121.801 120.200 0.184 0.000 2.086 49 E HA -0.271 4.078 4.350 -0.001 0.000 0.200 49 E C 2.101 178.726 176.600 0.041 0.000 1.012 49 E CA 1.892 58.348 56.400 0.094 0.000 0.812 49 E CB -0.026 29.710 29.700 0.060 0.000 0.743 49 E HN 0.506 nan 8.360 nan 0.000 0.453 50 Q N -0.321 119.432 119.800 -0.079 0.000 2.488 50 Q HA -0.150 4.189 4.340 -0.001 0.000 0.211 50 Q C 0.441 176.210 176.000 -0.384 0.000 0.967 50 Q CA 1.043 56.668 55.803 -0.296 0.000 0.926 50 Q CB -0.195 28.242 28.738 -0.502 0.000 0.992 50 Q HN 0.409 nan 8.270 nan 0.000 0.506 51 Y N -0.210 120.247 120.300 0.263 0.000 2.682 51 Y HA 0.370 4.919 4.550 -0.002 0.000 0.251 51 Y C 1.585 177.691 175.900 0.344 0.000 1.172 51 Y CA -0.759 57.558 58.100 0.361 0.000 1.186 51 Y CB 0.680 39.409 38.460 0.448 0.000 1.216 51 Y HN 0.023 nan 8.280 nan 0.000 0.540 52 K N 0.238 120.818 120.400 0.300 0.000 2.202 52 K HA 0.001 4.320 4.320 -0.001 0.000 0.201 52 K C 1.371 178.085 176.600 0.190 0.000 1.051 52 K CA 0.728 57.147 56.287 0.220 0.000 0.977 52 K CB 0.412 32.999 32.500 0.146 0.000 0.792 52 K HN -0.052 nan 8.250 nan 0.000 0.469 53 K N 0.249 120.745 120.400 0.160 0.000 2.296 53 K HA 0.077 4.396 4.320 -0.001 0.000 0.200 53 K C 0.389 177.060 176.600 0.118 0.000 1.048 53 K CA 0.200 56.560 56.287 0.122 0.000 0.966 53 K CB 0.636 33.192 32.500 0.093 0.000 0.754 53 K HN -0.008 nan 8.250 nan 0.000 0.466 54 S N -0.719 115.068 115.700 0.145 0.000 2.547 54 S HA 0.347 4.816 4.470 -0.001 0.000 0.281 54 S C 0.149 174.782 174.600 0.055 0.000 1.118 54 S CA -0.873 57.377 58.200 0.084 0.000 0.947 54 S CB 1.154 64.382 63.200 0.046 0.000 1.053 54 S HN 0.079 nan 8.310 nan 0.000 0.482 55 R N 1.306 121.753 120.500 -0.088 0.000 2.236 55 R HA 0.003 4.342 4.340 -0.001 0.000 0.208 55 R C 1.850 177.603 176.300 -0.911 0.000 1.036 55 R CA 1.522 57.358 56.100 -0.441 0.000 1.001 55 R CB -0.436 29.685 30.300 -0.299 0.000 0.896 55 R HN 0.876 nan 8.270 nan 0.000 0.464 56 T N -1.403 112.893 114.554 -0.430 0.000 3.023 56 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 56 T C 2.086 176.648 174.700 -0.230 0.000 1.093 56 T CA 1.078 62.975 62.100 -0.339 0.000 1.129 56 T CB -0.076 68.699 68.868 -0.156 0.000 0.899 56 T HN 0.207 nan 8.240 nan 0.000 0.491 57 S N 1.931 117.570 115.700 -0.101 0.000 2.370 57 S HA -0.138 4.331 4.470 -0.001 0.000 0.226 57 S C 1.951 176.726 174.600 0.291 0.000 1.033 57 S CA 1.117 59.414 58.200 0.161 0.000 1.011 57 S CB -1.206 62.178 63.200 0.308 0.000 0.852 57 S HN 0.913 nan 8.310 nan 0.000 0.457 58 W N 0.866 122.267 121.300 0.167 0.000 3.290 58 W HA 0.553 5.213 4.660 -0.000 0.000 0.287 58 W C 0.911 177.389 176.519 -0.067 0.000 1.288 58 W CA -0.221 57.058 57.345 -0.110 0.000 1.725 58 W CB -0.922 28.429 29.460 -0.181 0.000 1.103 58 W HN 0.591 nan 8.180 nan 0.000 0.670 59 G N 2.381 111.055 108.800 -0.209 0.000 2.164 59 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.212 59 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.212 59 G C 0.437 175.181 174.900 -0.260 0.000 1.031 59 G CA 0.082 45.086 45.100 -0.159 0.000 0.730 59 G HN 0.403 nan 8.290 nan 0.000 0.501 60 I N 0.528 120.661 120.570 -0.728 0.000 2.614 60 I HA -0.098 4.071 4.170 -0.001 0.000 0.258 60 I C 1.917 177.971 176.117 -0.104 0.000 1.189 60 I CA 1.715 62.707 61.300 -0.513 0.000 1.462 60 I CB 0.048 37.553 38.000 -0.826 0.000 1.092 60 I HN 0.434 nan 8.210 nan 0.000 0.442 61 N N 0.066 118.701 118.700 -0.110 0.000 2.235 61 N HA -0.056 4.683 4.740 -0.001 0.000 0.209 61 N C 1.338 176.866 175.510 0.030 0.000 1.122 61 N CA 0.186 53.245 53.050 0.015 0.000 0.845 61 N CB -0.167 38.307 38.487 -0.022 0.000 1.004 61 N HN 0.237 nan 8.380 nan 0.000 0.499 62 V N 1.004 120.927 119.914 0.015 0.000 2.407 62 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 62 V C 2.103 178.209 176.094 0.021 0.000 1.055 62 V CA 1.442 63.749 62.300 0.013 0.000 1.049 62 V CB -0.236 31.590 31.823 0.005 0.000 0.662 62 V HN 0.297 nan 8.190 nan 0.000 0.455 63 L N -0.183 121.063 121.223 0.039 0.000 2.044 63 L HA 0.307 4.646 4.340 -0.001 0.000 0.205 63 L C 1.410 178.310 176.870 0.051 0.000 1.075 63 L CA 0.991 55.828 54.840 -0.006 0.000 0.747 63 L CB -1.074 40.914 42.059 -0.119 0.000 0.903 63 L HN 0.573 nan 8.230 nan 0.000 0.435 64 G N -0.508 108.369 108.800 0.129 0.000 2.757 64 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.638 64 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.638 64 G C -0.509 174.525 174.900 0.224 0.000 1.344 64 G CA -0.447 44.742 45.100 0.148 0.000 0.855 64 G HN 0.175 nan 8.290 nan 0.000 0.537 65 S N -0.492 115.338 115.700 0.217 0.000 2.651 65 S HA 0.884 5.353 4.470 -0.001 0.000 0.291 65 S C -0.216 174.590 174.600 0.343 0.000 1.141 65 S CA 0.238 58.601 58.200 0.272 0.000 1.027 65 S CB 1.334 64.623 63.200 0.149 0.000 1.043 65 S HN 1.478 nan 8.310 nan 0.000 0.530 66 F N 0.211 120.227 119.950 0.110 0.000 2.643 66 F HA 0.882 5.408 4.527 -0.002 0.000 0.314 66 F C -1.600 174.276 175.800 0.127 0.000 1.096 66 F CA -1.445 56.629 58.000 0.124 0.000 0.953 66 F CB 1.059 40.133 39.000 0.124 0.000 1.345 66 F HN 0.465 nan 8.300 nan 0.000 0.468 67 L N 2.525 123.810 121.223 0.103 0.000 2.401 67 L HA 0.842 5.181 4.340 -0.001 0.000 0.266 67 L C -1.787 175.197 176.870 0.190 0.000 0.991 67 L CA -0.687 54.156 54.840 0.006 0.000 0.818 67 L CB 2.229 44.338 42.059 0.083 0.000 1.321 67 L HN 0.685 nan 8.230 nan 0.000 0.413 68 V N 3.765 123.747 119.914 0.114 0.000 2.495 68 V HA 0.539 4.658 4.120 -0.001 0.000 0.298 68 V C -0.663 175.600 176.094 0.282 0.000 1.031 68 V CA -0.560 61.867 62.300 0.211 0.000 0.871 68 V CB 1.824 33.737 31.823 0.151 0.000 0.988 68 V HN 0.793 nan 8.190 nan 0.000 0.432 69 E N 4.897 125.284 120.200 0.312 0.000 2.187 69 E HA 0.612 4.961 4.350 -0.001 0.000 0.268 69 E C -1.268 175.479 176.600 0.245 0.000 0.896 69 E CA -0.587 56.017 56.400 0.341 0.000 0.766 69 E CB 2.815 32.746 29.700 0.385 0.000 1.142 69 E HN 0.514 nan 8.360 nan 0.000 0.408 70 I N 2.441 123.139 120.570 0.215 0.000 2.411 70 I HA 0.204 4.373 4.170 -0.001 0.000 0.284 70 I C -0.270 175.927 176.117 0.135 0.000 1.012 70 I CA -0.477 60.913 61.300 0.151 0.000 1.119 70 I CB 1.585 39.656 38.000 0.119 0.000 1.261 70 I HN 0.478 nan 8.210 nan 0.000 0.448 71 E N 5.587 125.859 120.200 0.120 0.000 2.175 71 E HA 0.681 5.030 4.350 -0.001 0.000 0.278 71 E C -0.749 175.893 176.600 0.069 0.000 0.969 71 E CA -0.533 55.926 56.400 0.098 0.000 0.796 71 E CB 1.645 31.406 29.700 0.102 0.000 1.104 71 E HN 0.716 nan 8.360 nan 0.000 0.395 72 A N 2.531 125.380 122.820 0.049 0.000 2.252 72 A HA 0.247 4.566 4.320 -0.001 0.000 0.305 72 A C 1.171 178.766 177.584 0.018 0.000 1.097 72 A CA 0.084 52.139 52.037 0.031 0.000 0.849 72 A CB 0.604 19.607 19.000 0.005 0.000 1.142 72 A HN 0.856 nan 8.150 nan 0.000 0.499 73 T N -1.488 113.072 114.554 0.011 0.000 2.929 73 T HA -0.161 4.188 4.350 -0.001 0.000 0.271 73 T C 0.808 175.503 174.700 -0.008 0.000 1.085 73 T CA 1.665 63.768 62.100 0.006 0.000 1.125 73 T CB -0.393 68.478 68.868 0.005 0.000 0.874 73 T HN 0.750 nan 8.240 nan 0.000 0.494 74 D N 0.789 121.172 120.400 -0.028 0.000 2.340 74 D HA 0.202 4.841 4.640 -0.001 0.000 0.220 74 D C 1.687 177.975 176.300 -0.020 0.000 1.039 74 D CA 0.652 54.628 54.000 -0.039 0.000 0.866 74 D CB -0.567 40.184 40.800 -0.083 0.000 0.913 74 D HN 0.597 nan 8.370 nan 0.000 0.523 75 G N -0.181 108.618 108.800 -0.001 0.000 2.213 75 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.236 75 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.236 75 G C 0.480 175.396 174.900 0.027 0.000 0.991 75 G CA 0.260 45.371 45.100 0.018 0.000 0.629 75 G HN 0.457 nan 8.290 nan 0.000 0.517 76 T N 1.088 115.645 114.554 0.005 0.000 2.916 76 T HA 0.461 4.810 4.350 -0.001 0.000 0.303 76 T C 0.202 174.929 174.700 0.045 0.000 1.025 76 T CA 0.432 62.539 62.100 0.010 0.000 1.142 76 T CB 2.240 71.088 68.868 -0.034 0.000 0.947 76 T HN 0.633 nan 8.240 nan 0.000 0.544 77 V N 2.520 122.480 119.914 0.076 0.000 2.531 77 V HA 0.690 4.810 4.120 -0.001 0.000 0.301 77 V C 0.600 176.751 176.094 0.095 0.000 1.034 77 V CA -0.870 61.509 62.300 0.131 0.000 0.865 77 V CB 1.878 33.831 31.823 0.218 0.000 0.995 77 V HN 1.049 nan 8.190 nan 0.000 0.424 78 G N 3.638 112.482 108.800 0.074 0.000 2.417 78 G HA2 0.849 4.809 3.960 -0.001 0.000 0.334 78 G HA3 0.849 4.809 3.960 -0.001 0.000 0.334 78 G C -1.213 173.738 174.900 0.086 0.000 1.150 78 G CA -0.438 44.630 45.100 -0.053 0.000 0.923 78 G HN 0.730 nan 8.290 nan 0.000 0.485 79 F N -1.003 119.045 119.950 0.164 0.000 2.711 79 F HA 0.913 5.440 4.527 -0.000 0.000 0.313 79 F C -0.359 175.531 175.800 0.151 0.000 1.141 79 F CA -1.736 56.357 58.000 0.156 0.000 0.941 79 F CB 1.382 40.487 39.000 0.175 0.000 1.349 79 F HN 0.956 nan 8.300 nan 0.000 0.464 80 A N 0.332 123.392 122.820 0.399 0.000 2.608 80 A HA 0.748 5.067 4.320 -0.001 0.000 0.292 80 A C -1.369 176.212 177.584 -0.004 0.000 1.066 80 A CA -0.268 51.863 52.037 0.157 0.000 0.676 80 A CB 1.421 20.293 19.000 -0.214 0.000 1.277 80 A HN 1.259 nan 8.150 nan 0.000 0.413 81 T N -0.952 113.531 114.554 -0.118 0.000 2.930 81 T HA 0.869 5.218 4.350 -0.001 0.000 0.290 81 T C 0.022 174.508 174.700 -0.357 0.000 1.052 81 T CA 0.354 62.279 62.100 -0.292 0.000 1.017 81 T CB 1.712 70.437 68.868 -0.238 0.000 1.137 81 T HN 2.301 nan 8.240 nan 0.000 0.511 82 G N 1.142 109.746 108.800 -0.325 0.000 2.488 82 G HA2 0.525 4.485 3.960 -0.001 0.000 0.301 82 G HA3 0.525 4.485 3.960 -0.001 0.000 0.301 82 G C -1.337 173.814 174.900 0.417 0.000 1.339 82 G CA -0.796 44.341 45.100 0.062 0.000 0.803 82 G HN 0.916 nan 8.290 nan 0.000 0.482 83 F N -0.564 119.635 119.950 0.415 0.000 2.378 83 F HA 0.734 5.260 4.527 -0.002 0.000 0.325 83 F C 0.951 177.033 175.800 0.470 0.000 1.097 83 F CA 0.039 58.282 58.000 0.405 0.000 1.079 83 F CB 2.170 41.368 39.000 0.330 0.000 1.240 83 F HN 1.295 nan 8.300 nan 0.000 0.519 84 G N 0.663 109.434 108.800 -0.049 0.000 3.302 84 G HA2 0.249 4.208 3.960 -0.001 0.000 0.216 84 G HA3 0.249 4.208 3.960 -0.001 0.000 0.216 84 G C 0.748 175.478 174.900 -0.283 0.000 1.008 84 G CA 0.040 44.899 45.100 -0.402 0.000 0.852 84 G HN 1.848 nan 8.290 nan 0.000 0.485 85 G N 1.501 110.279 108.800 -0.037 0.000 2.602 85 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.306 85 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.306 85 G C -0.537 174.306 174.900 -0.095 0.000 1.301 85 G CA 1.367 46.476 45.100 0.014 0.000 0.974 85 G HN 0.631 nan 8.290 nan 0.000 0.547 86 P HA -0.030 nan 4.420 nan 0.000 0.214 86 P C -1.126 176.113 177.300 -0.102 0.000 1.163 86 P CA 3.033 66.100 63.100 -0.056 0.000 0.889 86 P CB -0.659 31.033 31.700 -0.014 0.000 0.790 87 P HA -0.166 nan 4.420 nan 0.000 0.216 87 P C 1.425 178.675 177.300 -0.083 0.000 1.150 87 P CA 2.017 65.045 63.100 -0.120 0.000 0.837 87 P CB -0.652 30.949 31.700 -0.166 0.000 0.786 88 A N -1.003 121.651 122.820 -0.276 0.000 1.877 88 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 88 A C 2.395 179.795 177.584 -0.306 0.000 1.186 88 A CA 1.771 53.532 52.037 -0.459 0.000 0.620 88 A CB -1.725 16.533 19.000 -1.237 0.000 0.822 88 A HN 0.214 nan 8.150 nan 0.000 0.443 89 C N -2.943 116.207 119.300 -0.249 0.000 2.425 89 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 89 C C 2.322 177.442 174.990 0.217 0.000 1.280 89 C CA 0.603 59.637 59.018 0.027 0.000 1.744 89 C CB -1.661 26.125 27.740 0.077 0.000 1.989 89 C HN 0.840 nan 8.230 nan 0.000 0.491 90 W N 1.166 122.459 121.300 -0.011 0.000 2.335 90 W HA -0.129 4.529 4.660 -0.002 0.000 0.311 90 W C 2.208 178.841 176.519 0.190 0.000 1.213 90 W CA 1.404 58.814 57.345 0.108 0.000 1.274 90 W CB -0.355 29.051 29.460 -0.090 0.000 1.148 90 W HN 0.209 nan 8.180 nan 0.000 0.498 91 L N -0.682 120.767 121.223 0.377 0.000 2.093 91 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 91 L C 2.280 179.210 176.870 0.101 0.000 1.085 91 L CA 0.933 55.913 54.840 0.234 0.000 0.755 91 L CB -1.258 40.986 42.059 0.308 0.000 0.904 91 L HN -0.150 nan 8.230 nan 0.000 0.435 92 V N -0.346 119.657 119.914 0.149 0.000 2.252 92 V HA -0.361 3.758 4.120 -0.001 0.000 0.249 92 V C 2.497 178.507 176.094 -0.139 0.000 1.056 92 V CA 1.957 64.305 62.300 0.079 0.000 1.022 92 V CB -0.685 31.070 31.823 -0.115 0.000 0.641 92 V HN 0.492 nan 8.190 nan 0.000 0.445 93 H N -1.240 117.818 119.070 -0.021 0.000 2.399 93 H HA 0.023 4.578 4.556 -0.001 0.000 0.300 93 H C 2.461 177.555 175.328 -0.390 0.000 1.048 93 H CA 1.111 57.019 56.048 -0.234 0.000 1.370 93 H CB -0.096 29.407 29.762 -0.433 0.000 1.428 93 H HN 0.398 nan 8.280 nan 0.000 0.534 94 Q N -0.002 119.545 119.800 -0.422 0.000 2.119 94 Q HA -0.107 4.232 4.340 -0.001 0.000 0.201 94 Q C 1.893 177.715 176.000 -0.296 0.000 0.972 94 Q CA 1.322 56.787 55.803 -0.563 0.000 0.847 94 Q CB 0.016 28.063 28.738 -1.152 0.000 0.903 94 Q HN 0.689 nan 8.270 nan 0.000 0.433 95 H N -2.037 116.811 119.070 -0.371 0.000 2.338 95 H HA 0.060 4.615 4.556 -0.002 0.000 0.291 95 H C 1.322 176.490 175.328 -0.266 0.000 0.989 95 H CA 0.124 55.948 56.048 -0.373 0.000 1.281 95 H CB 0.498 29.923 29.762 -0.561 0.000 1.484 95 H HN 0.072 nan 8.280 nan 0.000 0.576 96 F N 1.584 121.628 119.950 0.156 0.000 2.367 96 F HA 0.012 4.538 4.527 -0.002 0.000 0.298 96 F C 2.406 178.281 175.800 0.124 0.000 1.094 96 F CA 0.763 58.879 58.000 0.193 0.000 1.409 96 F CB -0.449 38.619 39.000 0.112 0.000 1.064 96 F HN 0.287 nan 8.300 nan 0.000 0.528 97 E N 1.364 121.641 120.200 0.129 0.000 2.130 97 E HA -0.274 4.075 4.350 -0.001 0.000 0.196 97 E C 2.406 178.995 176.600 -0.018 0.000 0.998 97 E CA 1.517 57.948 56.400 0.053 0.000 0.806 97 E CB -0.066 29.638 29.700 0.006 0.000 0.738 97 E HN 0.487 nan 8.360 nan 0.000 0.459 98 R N -0.383 120.014 120.500 -0.172 0.000 2.159 98 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 98 R C 1.631 177.740 176.300 -0.318 0.000 1.131 98 R CA 1.709 57.618 56.100 -0.319 0.000 0.982 98 R CB -0.598 29.395 30.300 -0.511 0.000 0.868 98 R HN 0.170 nan 8.270 nan 0.000 0.453 99 F N 0.950 120.938 119.950 0.064 0.000 2.512 99 F HA 0.196 4.722 4.527 -0.002 0.000 0.296 99 F C 1.957 177.785 175.800 0.047 0.000 1.110 99 F CA 0.378 58.414 58.000 0.059 0.000 1.446 99 F CB -0.032 39.013 39.000 0.075 0.000 1.092 99 F HN -0.109 nan 8.300 nan 0.000 0.554 100 L N -0.539 120.801 121.223 0.195 0.000 2.145 100 L HA 0.064 4.403 4.340 -0.001 0.000 0.201 100 L C 0.780 177.698 176.870 0.081 0.000 1.075 100 L CA -0.009 54.910 54.840 0.131 0.000 0.773 100 L CB -0.338 41.796 42.059 0.126 0.000 0.936 100 L HN -0.148 nan 8.230 nan 0.000 0.451 101 I N 2.056 122.659 120.570 0.055 0.000 2.828 101 I HA -0.043 4.126 4.170 -0.001 0.000 0.292 101 I C 1.479 177.616 176.117 0.033 0.000 1.206 101 I CA 1.320 62.642 61.300 0.036 0.000 1.420 101 I CB -0.740 37.267 38.000 0.012 0.000 1.368 101 I HN 0.532 nan 8.210 nan 0.000 0.556 102 G N 4.621 113.442 108.800 0.036 0.000 2.179 102 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.260 102 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.260 102 G C 0.475 175.399 174.900 0.041 0.000 0.977 102 G CA 0.188 45.308 45.100 0.034 0.000 0.641 102 G HN 1.048 nan 8.290 nan 0.000 0.533 103 A N -0.079 122.771 122.820 0.049 0.000 2.302 103 A HA 0.567 4.886 4.320 -0.001 0.000 0.285 103 A C 0.215 177.825 177.584 0.044 0.000 1.105 103 A CA 0.246 52.312 52.037 0.049 0.000 0.816 103 A CB 0.571 19.608 19.000 0.061 0.000 1.067 103 A HN 0.328 nan 8.150 nan 0.000 0.489 104 D N 2.122 122.539 120.400 0.028 0.000 2.339 104 D HA 0.165 4.804 4.640 -0.001 0.000 0.256 104 D C -1.373 174.914 176.300 -0.023 0.000 1.214 104 D CA -1.603 52.409 54.000 0.020 0.000 0.877 104 D CB 1.157 41.949 40.800 -0.014 0.000 1.111 104 D HN 0.225 nan 8.370 nan 0.000 0.478 105 P HA -0.119 nan 4.420 nan 0.000 0.223 105 P C 0.890 178.058 177.300 -0.219 0.000 1.144 105 P CA 0.625 63.688 63.100 -0.062 0.000 0.783 105 P CB 0.324 32.042 31.700 0.031 0.000 0.771 106 R N -0.542 119.775 120.500 -0.305 0.000 2.276 106 R HA 0.056 4.395 4.340 -0.001 0.000 0.203 106 R C 0.574 176.699 176.300 -0.291 0.000 1.017 106 R CA 0.245 56.090 56.100 -0.426 0.000 1.010 106 R CB -0.470 29.488 30.300 -0.570 0.000 0.900 106 R HN 0.148 nan 8.270 nan 0.000 0.469 107 N N 1.071 119.658 118.700 -0.188 0.000 3.091 107 N HA -0.029 4.710 4.740 -0.001 0.000 0.301 107 N C 0.817 176.272 175.510 -0.092 0.000 1.325 107 N CA 0.298 53.281 53.050 -0.111 0.000 1.143 107 N CB 0.605 39.060 38.487 -0.054 0.000 1.450 107 N HN 0.231 nan 8.380 nan 0.000 0.542 108 T N -2.062 112.399 114.554 -0.155 0.000 2.720 108 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 108 T C 1.611 176.339 174.700 0.046 0.000 1.037 108 T CA 0.980 63.019 62.100 -0.101 0.000 1.144 108 T CB 0.045 68.787 68.868 -0.210 0.000 0.864 108 T HN 0.102 nan 8.240 nan 0.000 0.444 109 N N 1.467 120.193 118.700 0.044 0.000 2.120 109 N HA -0.003 4.736 4.740 -0.001 0.000 0.188 109 N C 1.779 177.356 175.510 0.111 0.000 1.024 109 N CA 1.058 54.164 53.050 0.094 0.000 0.852 109 N CB -0.695 37.828 38.487 0.061 0.000 1.003 109 N HN 0.339 nan 8.380 nan 0.000 0.424 110 L N 1.185 122.443 121.223 0.059 0.000 2.005 110 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 110 L C 2.017 178.908 176.870 0.035 0.000 1.072 110 L CA 1.344 56.212 54.840 0.047 0.000 0.744 110 L CB -0.731 41.345 42.059 0.029 0.000 0.895 110 L HN 0.101 nan 8.230 nan 0.000 0.433 111 L N -1.452 119.793 121.223 0.037 0.000 2.042 111 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 111 L C 2.510 179.369 176.870 -0.018 0.000 1.076 111 L CA 1.678 56.527 54.840 0.015 0.000 0.749 111 L CB -0.779 41.301 42.059 0.035 0.000 0.893 111 L HN 0.346 nan 8.230 nan 0.000 0.432 112 F N 1.090 121.013 119.950 -0.045 0.000 2.113 112 F HA -0.180 4.346 4.527 -0.002 0.000 0.297 112 F C 2.598 178.385 175.800 -0.021 0.000 1.103 112 F CA 1.487 59.465 58.000 -0.037 0.000 1.248 112 F CB -0.096 38.902 39.000 -0.002 0.000 0.999 112 F HN -0.007 nan 8.300 nan 0.000 0.475 113 E N 0.772 120.968 120.200 -0.007 0.000 2.118 113 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 113 E C 1.118 177.619 176.600 -0.165 0.000 0.992 113 E CA 0.796 57.166 56.400 -0.051 0.000 0.804 113 E CB -0.605 29.142 29.700 0.079 0.000 0.741 113 E HN 0.605 nan 8.360 nan 0.000 0.458 117 R N 0.873 121.323 120.500 -0.084 0.000 2.115 117 R HA 0.072 4.412 4.340 -0.001 0.000 0.230 117 R C 2.037 178.317 176.300 -0.033 0.000 1.111 117 R CA 1.150 57.225 56.100 -0.041 0.000 0.976 117 R CB -0.200 30.127 30.300 0.044 0.000 0.870 117 R HN 0.386 nan 8.270 nan 0.000 0.445 118 A N 0.897 123.692 122.820 -0.042 0.000 2.066 118 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 118 A C 1.223 179.017 177.584 0.349 0.000 1.157 118 A CA 0.885 53.029 52.037 0.177 0.000 0.670 118 A CB -0.069 19.047 19.000 0.194 0.000 0.804 118 A HN 0.365 nan 8.150 nan 0.000 0.453 122 Y N 0.291 120.227 120.300 -0.606 0.000 2.728 122 Y HA 0.891 5.441 4.550 -0.001 0.000 0.256 122 Y C 0.773 176.488 175.900 -0.308 0.000 1.112 122 Y CA -0.510 57.323 58.100 -0.446 0.000 1.240 122 Y CB 0.142 38.229 38.460 -0.622 0.000 1.337 122 Y HN 0.163 nan 8.280 nan 0.000 0.559 123 G N 0.648 109.063 108.800 -0.643 0.000 3.267 123 G HA2 0.418 4.377 3.960 -0.001 0.000 0.200 123 G HA3 0.418 4.377 3.960 -0.001 0.000 0.200 123 G C 0.362 175.059 174.900 -0.338 0.000 1.603 123 G CA -0.142 44.644 45.100 -0.524 0.000 0.753 123 G HN 0.089 nan 8.290 nan 0.000 0.755 124 R N -1.432 118.833 120.500 -0.390 0.000 3.471 124 R HA -0.146 4.193 4.340 -0.001 0.000 0.317 124 R C 0.087 176.412 176.300 0.042 0.000 0.656 124 R CA 2.029 58.035 56.100 -0.156 0.000 1.624 124 R CB -1.220 29.037 30.300 -0.072 0.000 1.657 124 R HN 0.470 nan 8.270 nan 0.000 0.468 125 K N -0.837 119.471 120.400 -0.153 0.000 2.522 125 K HA 0.553 4.872 4.320 -0.001 0.000 0.275 125 K C 0.144 176.359 176.600 -0.640 0.000 1.006 125 K CA -0.297 55.732 56.287 -0.430 0.000 0.890 125 K CB 2.403 34.776 32.500 -0.213 0.000 1.475 125 K HN 0.243 nan 8.250 nan 0.000 0.441 126 G N 0.696 108.708 108.800 -1.313 0.000 2.553 126 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.242 126 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.242 126 G C 0.432 175.189 174.900 -0.240 0.000 1.277 126 G CA 0.198 44.943 45.100 -0.591 0.000 0.910 126 G HN 0.539 nan 8.290 nan 0.000 0.576 127 L N 2.141 123.289 121.223 -0.125 0.000 2.010 127 L HA -0.016 4.323 4.340 -0.001 0.000 0.219 127 L C 0.561 177.428 176.870 -0.004 0.000 1.077 127 L CA 3.848 58.628 54.840 -0.099 0.000 0.773 127 L CB -1.453 40.526 42.059 -0.134 0.000 0.892 127 L HN 0.489 nan 8.230 nan 0.000 0.436 128 P HA -0.155 nan 4.420 nan 0.000 0.216 128 P C 1.883 179.238 177.300 0.090 0.000 1.150 128 P CA 1.312 64.480 63.100 0.113 0.000 0.837 128 P CB -0.123 31.563 31.700 -0.024 0.000 0.786 129 I N -0.648 119.952 120.570 0.050 0.000 2.439 129 I HA -0.109 4.060 4.170 -0.001 0.000 0.251 129 I C 2.173 178.458 176.117 0.281 0.000 1.139 129 I CA 1.063 62.464 61.300 0.169 0.000 1.438 129 I CB -1.964 36.180 38.000 0.240 0.000 1.085 129 I HN -0.095 nan 8.210 nan 0.000 0.427 130 A N 0.791 123.798 122.820 0.312 0.000 1.930 130 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 130 A C 2.547 180.369 177.584 0.397 0.000 1.175 130 A CA 1.507 53.823 52.037 0.465 0.000 0.627 130 A CB -0.794 18.505 19.000 0.499 0.000 0.815 130 A HN 0.235 nan 8.150 nan 0.000 0.443 131 V N 0.283 120.360 119.914 0.271 0.000 2.307 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 131 V C 2.409 178.581 176.094 0.130 0.000 1.045 131 V CA 2.024 64.492 62.300 0.281 0.000 1.024 131 V CB -0.722 31.255 31.823 0.257 0.000 0.651 131 V HN 0.576 nan 8.190 nan 0.000 0.449 132 I N 0.158 120.678 120.570 -0.083 0.000 2.264 132 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 132 I C 2.589 178.741 176.117 0.058 0.000 1.111 132 I CA 1.566 62.737 61.300 -0.214 0.000 1.382 132 I CB -0.443 37.410 38.000 -0.244 0.000 1.060 132 I HN 0.271 nan 8.210 nan 0.000 0.418 133 S N 0.464 116.266 115.700 0.171 0.000 2.359 133 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 133 S C 2.083 176.728 174.600 0.075 0.000 1.035 133 S CA 1.473 59.774 58.200 0.168 0.000 1.018 133 S CB -0.381 62.963 63.200 0.240 0.000 0.876 133 S HN 0.249 nan 8.310 nan 0.000 0.448 134 V N 1.886 121.859 119.914 0.098 0.000 2.427 134 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 134 V C 2.032 178.132 176.094 0.009 0.000 1.051 134 V CA 1.316 63.597 62.300 -0.032 0.000 1.048 134 V CB -0.705 31.058 31.823 -0.099 0.000 0.666 134 V HN 0.433 nan 8.190 nan 0.000 0.456 135 I N 0.554 121.170 120.570 0.076 0.000 2.179 135 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 135 I C 2.370 178.538 176.117 0.085 0.000 1.088 135 I CA 2.182 63.527 61.300 0.076 0.000 1.357 135 I CB -0.401 37.621 38.000 0.036 0.000 1.051 135 I HN 0.382 nan 8.210 nan 0.000 0.409 136 D N 1.012 121.475 120.400 0.106 0.000 2.117 136 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 136 D C 2.246 178.710 176.300 0.272 0.000 0.987 136 D CA 1.256 55.367 54.000 0.186 0.000 0.829 136 D CB -0.012 40.927 40.800 0.232 0.000 0.961 136 D HN 0.227 nan 8.370 nan 0.000 0.460 137 L N -0.084 121.227 121.223 0.146 0.000 2.093 137 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 137 L C 2.555 179.574 176.870 0.247 0.000 1.085 137 L CA 0.992 55.915 54.840 0.139 0.000 0.755 137 L CB -0.471 41.353 42.059 -0.390 0.000 0.904 137 L HN 0.102 nan 8.230 nan 0.000 0.435 138 A N 0.062 122.960 122.820 0.130 0.000 1.930 138 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 138 A C 2.246 179.908 177.584 0.130 0.000 1.175 138 A CA 1.183 53.304 52.037 0.141 0.000 0.627 138 A CB -0.536 18.543 19.000 0.131 0.000 0.815 138 A HN 0.341 nan 8.150 nan 0.000 0.443 139 L N -2.640 118.649 121.223 0.110 0.000 2.046 139 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 139 L C 2.583 179.426 176.870 -0.045 0.000 1.077 139 L CA 1.373 56.214 54.840 0.001 0.000 0.747 139 L CB -0.508 41.502 42.059 -0.082 0.000 0.896 139 L HN 0.602 nan 8.230 nan 0.000 0.432 140 W N 0.452 121.784 121.300 0.053 0.000 2.388 140 W HA -0.207 4.452 4.660 -0.002 0.000 0.294 140 W C 2.353 178.784 176.519 -0.147 0.000 1.212 140 W CA 1.298 58.626 57.345 -0.029 0.000 1.271 140 W CB -0.265 29.203 29.460 0.013 0.000 1.126 140 W HN 0.226 nan 8.180 nan 0.000 0.535 141 D N 0.027 120.528 120.400 0.167 0.000 2.144 141 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 141 D C 2.035 178.296 176.300 -0.066 0.000 0.984 141 D CA 1.230 55.226 54.000 -0.007 0.000 0.834 141 D CB -0.240 40.592 40.800 0.053 0.000 0.955 141 D HN 0.009 nan 8.370 nan 0.000 0.465 142 L N 0.160 121.373 121.223 -0.017 0.000 2.027 142 L HA -0.026 4.313 4.340 -0.001 0.000 0.206 142 L C 2.083 178.964 176.870 0.018 0.000 1.074 142 L CA 1.489 56.324 54.840 -0.009 0.000 0.745 142 L CB -0.597 41.475 42.059 0.023 0.000 0.898 142 L HN 0.161 nan 8.230 nan 0.000 0.433 143 L N -0.623 120.607 121.223 0.012 0.000 2.046 143 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 143 L C 2.524 179.435 176.870 0.068 0.000 1.077 143 L CA 1.285 56.162 54.840 0.062 0.000 0.747 143 L CB -1.430 40.550 42.059 -0.131 0.000 0.896 143 L HN 0.482 nan 8.230 nan 0.000 0.432 144 G N -0.025 108.776 108.800 0.002 0.000 2.402 144 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 144 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 144 G C 1.698 176.582 174.900 -0.027 0.000 1.162 144 G CA 0.480 45.561 45.100 -0.030 0.000 0.777 144 G HN 0.301 nan 8.290 nan 0.000 0.539 145 K N -0.086 120.289 120.400 -0.041 0.000 2.097 145 K HA 0.043 4.362 4.320 -0.001 0.000 0.205 145 K C 2.529 179.106 176.600 -0.039 0.000 1.050 145 K CA 0.769 57.032 56.287 -0.040 0.000 0.938 145 K CB -0.145 32.322 32.500 -0.054 0.000 0.718 145 K HN 0.203 nan 8.250 nan 0.000 0.442 146 V N 1.306 121.196 119.914 -0.040 0.000 2.427 146 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 146 V C 1.925 177.971 176.094 -0.080 0.000 1.051 146 V CA 1.638 63.863 62.300 -0.124 0.000 1.048 146 V CB -0.377 31.276 31.823 -0.283 0.000 0.666 146 V HN 0.252 nan 8.190 nan 0.000 0.456 147 R N -0.262 120.252 120.500 0.023 0.000 2.297 147 R HA 0.135 4.474 4.340 -0.001 0.000 0.197 147 R C 0.931 177.234 176.300 0.006 0.000 0.943 147 R CA 0.372 56.498 56.100 0.042 0.000 1.038 147 R CB -0.269 30.088 30.300 0.096 0.000 0.957 147 R HN 0.621 nan 8.270 nan 0.000 0.484 148 N N 1.255 119.950 118.700 -0.009 0.000 2.758 148 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 148 N C -1.354 174.147 175.510 -0.016 0.000 1.076 148 N CA 0.376 53.418 53.050 -0.012 0.000 0.696 148 N CB -0.323 38.157 38.487 -0.011 0.000 0.979 148 N HN 0.375 nan 8.380 nan 0.000 0.550 149 E N -0.383 119.802 120.200 -0.024 0.000 2.343 149 E HA 0.454 4.803 4.350 -0.001 0.000 0.270 149 E C -2.726 173.834 176.600 -0.066 0.000 0.895 149 E CA -1.923 54.446 56.400 -0.052 0.000 0.767 149 E CB 2.018 31.682 29.700 -0.061 0.000 1.248 149 E HN 0.087 nan 8.360 nan 0.000 0.440 150 P HA -0.002 nan 4.420 nan 0.000 0.274 150 P C 0.735 177.989 177.300 -0.076 0.000 1.231 150 P CA -0.173 62.920 63.100 -0.012 0.000 0.790 150 P CB 0.781 32.497 31.700 0.027 0.000 0.951 151 V N 2.295 122.149 119.914 -0.100 0.000 2.392 151 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 151 V C 2.075 178.195 176.094 0.044 0.000 1.059 151 V CA 2.215 64.404 62.300 -0.185 0.000 1.051 151 V CB -1.684 29.666 31.823 -0.787 0.000 0.658 151 V HN 0.664 nan 8.190 nan 0.000 0.455 152 Y N 0.828 121.292 120.300 0.273 0.000 2.315 152 Y HA -0.142 4.407 4.550 -0.002 0.000 0.288 152 Y C 2.292 178.213 175.900 0.035 0.000 1.154 152 Y CA 1.176 59.345 58.100 0.115 0.000 1.229 152 Y CB -0.554 37.934 38.460 0.048 0.000 0.980 152 Y HN 0.021 nan 8.280 nan 0.000 0.540 153 R N 0.930 121.118 120.500 -0.521 0.000 2.307 153 R HA 0.152 4.491 4.340 -0.001 0.000 0.199 153 R C 1.462 177.685 176.300 -0.128 0.000 1.000 153 R CA 0.619 56.486 56.100 -0.389 0.000 1.023 153 R CB -0.325 29.690 30.300 -0.476 0.000 0.908 153 R HN 0.523 nan 8.270 nan 0.000 0.473 154 L N 0.446 121.639 121.223 -0.049 0.000 2.590 154 L HA 0.264 4.603 4.340 -0.001 0.000 0.227 154 L C 1.455 178.377 176.870 0.088 0.000 1.099 154 L CA 0.272 55.149 54.840 0.062 0.000 0.872 154 L CB 0.141 42.312 42.059 0.188 0.000 1.088 154 L HN 0.018 nan 8.230 nan 0.000 0.479 155 I N -3.747 116.828 120.570 0.007 0.000 3.762 155 I HA 0.591 4.760 4.170 -0.001 0.000 0.333 155 I C 0.812 176.910 176.117 -0.032 0.000 1.566 155 I CA 0.108 61.388 61.300 -0.033 0.000 1.129 155 I CB 0.441 38.346 38.000 -0.159 0.000 1.218 155 I HN 0.089 nan 8.210 nan 0.000 0.456 156 G N 0.305 109.098 108.800 -0.011 0.000 2.367 156 G HA2 0.146 4.106 3.960 -0.001 0.000 0.181 156 G HA3 0.146 4.106 3.960 -0.001 0.000 0.181 156 G C 0.690 175.591 174.900 0.001 0.000 1.000 156 G CA -0.245 44.842 45.100 -0.021 0.000 0.693 156 G HN 1.395 nan 8.290 nan 0.000 0.480 157 G N -0.158 108.665 108.800 0.038 0.000 2.584 157 G HA2 0.360 4.319 3.960 -0.001 0.000 0.229 157 G HA3 0.360 4.319 3.960 -0.001 0.000 0.229 157 G C 0.296 175.310 174.900 0.190 0.000 1.320 157 G CA 1.044 46.203 45.100 0.098 0.000 0.891 157 G HN 2.111 nan 8.290 nan 0.000 0.573 158 A N -0.383 122.541 122.820 0.174 0.000 2.249 158 A HA 0.747 5.066 4.320 -0.001 0.000 0.314 158 A C 1.244 178.825 177.584 -0.005 0.000 1.290 158 A CA 1.008 53.090 52.037 0.074 0.000 0.893 158 A CB 0.686 19.730 19.000 0.074 0.000 1.165 158 A HN 2.162 nan 8.150 nan 0.000 0.530 159 T N -0.671 113.850 114.554 -0.054 0.000 3.081 159 T HA 0.209 4.558 4.350 -0.001 0.000 0.250 159 T C 0.439 175.096 174.700 -0.071 0.000 1.100 159 T CA 0.587 62.647 62.100 -0.067 0.000 1.038 159 T CB -0.570 68.240 68.868 -0.097 0.000 0.962 159 T HN 0.788 nan 8.240 nan 0.000 0.516 160 K N -0.606 119.747 120.400 -0.079 0.000 2.551 160 K HA 0.512 4.832 4.320 -0.001 0.000 0.269 160 K C -0.598 175.952 176.600 -0.083 0.000 0.949 160 K CA -0.910 55.331 56.287 -0.076 0.000 0.849 160 K CB 1.629 34.080 32.500 -0.081 0.000 1.411 160 K HN -0.331 nan 8.250 nan 0.000 0.432 161 E N 0.745 120.904 120.200 -0.067 0.000 2.460 161 E HA 0.063 4.412 4.350 -0.001 0.000 0.200 161 E C -0.271 176.295 176.600 -0.057 0.000 1.011 161 E CA 0.325 56.687 56.400 -0.064 0.000 0.912 161 E CB 0.625 30.301 29.700 -0.040 0.000 0.953 161 E HN 0.509 nan 8.360 nan 0.000 0.494 162 R N 0.684 121.154 120.500 -0.049 0.000 2.628 162 R HA 0.416 4.755 4.340 -0.001 0.000 0.288 162 R C -1.378 174.930 176.300 0.014 0.000 0.980 162 R CA -0.453 55.641 56.100 -0.010 0.000 0.891 162 R CB 1.174 31.436 30.300 -0.063 0.000 1.188 162 R HN -0.030 nan 8.270 nan 0.000 0.450 163 L N 4.618 125.895 121.223 0.091 0.000 2.298 163 L HA 0.426 4.765 4.340 -0.001 0.000 0.284 163 L C -1.092 175.948 176.870 0.284 0.000 1.013 163 L CA -0.694 54.205 54.840 0.099 0.000 0.824 163 L CB 1.492 43.569 42.059 0.029 0.000 1.221 163 L HN 0.752 nan 8.230 nan 0.000 0.418 164 D N 5.094 125.648 120.400 0.256 0.000 2.210 164 D HA 0.342 4.981 4.640 -0.001 0.000 0.249 164 D C -0.708 175.952 176.300 0.601 0.000 1.078 164 D CA 0.243 54.508 54.000 0.442 0.000 0.875 164 D CB 1.611 42.584 40.800 0.288 0.000 1.175 164 D HN 0.212 nan 8.370 nan 0.000 0.440 165 F N 1.137 121.348 119.950 0.435 0.000 2.507 165 F HA 0.364 4.890 4.527 -0.002 0.000 0.327 165 F C 0.159 176.206 175.800 0.411 0.000 1.068 165 F CA -1.332 56.938 58.000 0.451 0.000 0.965 165 F CB 1.278 40.514 39.000 0.393 0.000 1.192 165 F HN 0.259 nan 8.300 nan 0.000 0.476 166 Y N 0.013 120.432 120.300 0.199 0.000 2.509 166 Y HA 0.675 5.224 4.550 -0.001 0.000 0.341 166 Y C -0.934 174.830 175.900 -0.227 0.000 1.038 166 Y CA -2.180 55.643 58.100 -0.463 0.000 1.089 166 Y CB 0.945 38.689 38.460 -1.194 0.000 1.241 166 Y HN 0.655 nan 8.280 nan 0.000 0.468 167 C N 2.847 121.927 119.300 -0.365 0.000 2.322 167 C HA 0.687 5.146 4.460 -0.001 0.000 0.324 167 C C -0.327 174.486 174.990 -0.296 0.000 1.284 167 C CA -0.053 58.593 59.018 -0.620 0.000 1.606 167 C CB -0.093 26.928 27.740 -1.197 0.000 2.251 167 C HN 0.958 nan 8.230 nan 0.000 0.502 168 T N 4.799 119.221 114.554 -0.219 0.000 2.744 168 T HA 0.735 5.084 4.350 -0.001 0.000 0.291 168 T C 0.303 174.886 174.700 -0.196 0.000 0.957 168 T CA 0.130 62.169 62.100 -0.102 0.000 1.002 168 T CB 1.008 69.903 68.868 0.045 0.000 0.919 168 T HN 1.280 nan 8.240 nan 0.000 0.468 169 G N 3.676 112.220 108.800 -0.427 0.000 2.328 169 G HA2 0.428 4.387 3.960 -0.001 0.000 0.295 169 G HA3 0.428 4.387 3.960 -0.001 0.000 0.295 169 G C -2.611 171.811 174.900 -0.796 0.000 1.413 169 G CA -0.927 43.615 45.100 -0.929 0.000 0.817 169 G HN 0.258 nan 8.290 nan 0.000 0.546 170 P HA 0.109 nan 4.420 nan 0.000 0.233 170 P C -0.131 177.029 177.300 -0.233 0.000 1.167 170 P CA 0.912 63.765 63.100 -0.411 0.000 0.770 170 P CB 0.524 32.030 31.700 -0.324 0.000 0.837 171 E N 0.249 120.274 120.200 -0.292 0.000 2.683 171 E HA 0.234 4.583 4.350 -0.001 0.000 0.224 171 E C -2.161 174.324 176.600 -0.191 0.000 1.046 171 E CA -1.894 54.401 56.400 -0.174 0.000 0.811 171 E CB 1.385 31.000 29.700 -0.141 0.000 1.296 171 E HN 0.183 nan 8.360 nan 0.000 0.421 172 P HA -0.135 nan 4.420 nan 0.000 0.220 172 P C 1.498 178.692 177.300 -0.177 0.000 1.148 172 P CA 1.257 64.272 63.100 -0.142 0.000 0.803 172 P CB 0.207 31.822 31.700 -0.142 0.000 0.782 173 T N -3.149 111.302 114.554 -0.172 0.000 2.867 173 T HA -0.007 4.342 4.350 -0.001 0.000 0.268 173 T C 1.889 176.473 174.700 -0.194 0.000 1.057 173 T CA 1.061 63.027 62.100 -0.224 0.000 1.136 173 T CB -0.998 67.782 68.868 -0.148 0.000 0.874 173 T HN -0.010 nan 8.240 nan 0.000 0.466 174 A N 1.802 124.541 122.820 -0.134 0.000 1.897 174 A HA 0.460 4.779 4.320 -0.001 0.000 0.215 174 A C 2.825 180.385 177.584 -0.039 0.000 1.181 174 A CA 1.519 53.505 52.037 -0.085 0.000 0.620 174 A CB -1.363 17.591 19.000 -0.077 0.000 0.821 174 A HN 0.696 nan 8.150 nan 0.000 0.443 175 A N 0.125 122.913 122.820 -0.053 0.000 1.883 175 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 175 A C 2.151 179.838 177.584 0.171 0.000 1.186 175 A CA 2.134 54.226 52.037 0.092 0.000 0.624 175 A CB -0.518 18.483 19.000 0.000 0.000 0.822 175 A HN 0.560 nan 8.150 nan 0.000 0.444 176 K N -0.176 120.099 120.400 -0.208 0.000 2.026 176 K HA -0.001 4.318 4.320 -0.001 0.000 0.208 176 K C 1.267 177.760 176.600 -0.178 0.000 1.048 176 K CA 0.895 56.893 56.287 -0.482 0.000 0.929 176 K CB -0.438 31.354 32.500 -1.181 0.000 0.713 176 K HN 0.481 nan 8.250 nan 0.000 0.439 180 F N 2.129 122.146 119.950 0.111 0.000 2.518 180 F HA 0.264 4.790 4.527 -0.002 0.000 0.359 180 F C 1.963 177.903 175.800 0.232 0.000 1.118 180 F CA -0.428 57.654 58.000 0.137 0.000 1.287 180 F CB 0.573 39.604 39.000 0.051 0.000 1.132 180 F HN 0.361 nan 8.300 nan 0.000 0.587 181 W N 1.886 123.352 121.300 0.276 0.000 2.595 181 W HA 0.355 5.014 4.660 -0.001 0.000 0.257 181 W C -0.047 176.330 176.519 -0.236 0.000 1.267 181 W CA 0.698 58.091 57.345 0.080 0.000 1.300 181 W CB -0.537 28.914 29.460 -0.016 0.000 1.120 181 W HN 0.498 nan 8.180 nan 0.000 0.618 182 G N -0.124 108.172 108.800 -0.841 0.000 2.623 182 G HA2 0.469 4.428 3.960 -0.001 0.000 0.290 182 G HA3 0.469 4.428 3.960 -0.001 0.000 0.290 182 G C -1.523 172.909 174.900 -0.780 0.000 1.437 182 G CA -0.297 43.977 45.100 -1.378 0.000 0.798 182 G HN 0.228 nan 8.290 nan 0.000 0.488 183 G N -0.314 108.074 108.800 -0.686 0.000 2.643 183 G HA2 0.579 4.538 3.960 -0.001 0.000 0.305 183 G HA3 0.579 4.538 3.960 -0.001 0.000 0.305 183 G C -1.122 173.509 174.900 -0.448 0.000 1.387 183 G CA -0.590 44.314 45.100 -0.327 0.000 0.982 183 G HN 0.544 nan 8.290 nan 0.000 0.501 184 K N 1.530 121.729 120.400 -0.335 0.000 2.265 184 K HA 0.608 4.927 4.320 -0.001 0.000 0.267 184 K C -0.058 176.392 176.600 -0.249 0.000 0.994 184 K CA -0.650 55.440 56.287 -0.329 0.000 0.860 184 K CB 1.650 34.056 32.500 -0.155 0.000 1.099 184 K HN 0.472 nan 8.250 nan 0.000 0.448 185 V N 1.654 121.412 119.914 -0.260 0.000 2.630 185 V HA 0.692 4.811 4.120 -0.001 0.000 0.305 185 V C -2.561 173.553 176.094 0.032 0.000 1.046 185 V CA -2.478 59.718 62.300 -0.173 0.000 0.934 185 V CB 1.288 32.932 31.823 -0.298 0.000 1.003 185 V HN 0.721 nan 8.190 nan 0.000 0.451 186 P HA 0.301 nan 4.420 nan 0.000 0.286 186 P C -0.591 176.760 177.300 0.084 0.000 1.269 186 P CA -0.438 62.755 63.100 0.154 0.000 0.787 186 P CB 1.687 33.517 31.700 0.215 0.000 0.920 187 L N 7.511 128.795 121.223 0.102 0.000 2.513 187 L HA 0.102 4.441 4.340 -0.001 0.000 0.272 187 L C -1.313 175.431 176.870 -0.210 0.000 1.187 187 L CA -1.136 53.720 54.840 0.027 0.000 0.895 187 L CB 0.012 42.188 42.059 0.195 0.000 1.147 187 L HN 0.303 nan 8.230 nan 0.000 0.483 188 P HA -0.033 nan 4.420 nan 0.000 0.222 188 P C -0.375 176.360 177.300 -0.942 0.000 1.157 188 P CA 0.921 63.484 63.100 -0.895 0.000 0.816 188 P CB 0.231 31.070 31.700 -1.434 0.000 0.813 189 F N 0.665 120.597 119.950 -0.030 0.000 2.532 189 F HA 0.330 4.856 4.527 -0.002 0.000 0.321 189 F C 1.218 177.000 175.800 -0.031 0.000 1.089 189 F CA -1.249 56.745 58.000 -0.009 0.000 0.926 189 F CB 0.576 39.585 39.000 0.016 0.000 1.168 189 F HN 0.027 nan 8.300 nan 0.000 0.459 190 C N 1.357 120.693 119.300 0.060 0.000 2.347 190 C HA 0.513 4.972 4.460 -0.001 0.000 0.366 190 C C -1.464 173.288 174.990 -0.397 0.000 1.241 190 C CA -1.659 57.259 59.018 -0.167 0.000 2.360 190 C CB 1.500 29.139 27.740 -0.168 0.000 2.290 190 C HN 0.689 nan 8.230 nan 0.000 0.587 191 P HA -0.101 nan 4.420 nan 0.000 0.217 191 P C 0.993 178.062 177.300 -0.385 0.000 1.148 191 P CA 1.689 64.232 63.100 -0.928 0.000 0.828 191 P CB -0.077 31.180 31.700 -0.738 0.000 0.783 192 D N -0.785 119.443 120.400 -0.286 0.000 2.351 192 D HA -0.122 4.517 4.640 -0.001 0.000 0.216 192 D C 0.835 177.061 176.300 -0.124 0.000 0.968 192 D CA 0.949 54.835 54.000 -0.190 0.000 0.899 192 D CB -0.410 40.263 40.800 -0.212 0.000 0.907 192 D HN 0.235 nan 8.370 nan 0.000 0.514 193 D N 0.216 120.553 120.400 -0.106 0.000 2.349 193 D HA 0.119 4.758 4.640 -0.001 0.000 0.224 193 D C 1.494 177.767 176.300 -0.045 0.000 1.029 193 D CA 0.399 54.364 54.000 -0.057 0.000 0.879 193 D CB 0.350 41.134 40.800 -0.027 0.000 0.906 193 D HN 0.175 nan 8.370 nan 0.000 0.528 194 G N 0.902 109.666 108.800 -0.059 0.000 2.601 194 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.261 194 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.261 194 G C 0.785 175.664 174.900 -0.035 0.000 1.289 194 G CA 0.017 45.073 45.100 -0.074 0.000 0.920 194 G HN 0.312 nan 8.290 nan 0.000 0.571 195 H N 0.439 119.556 119.070 0.080 0.000 2.456 195 H HA -0.066 4.489 4.556 -0.001 0.000 0.296 195 H C 2.465 177.815 175.328 0.036 0.000 1.079 195 H CA 1.964 58.050 56.048 0.063 0.000 1.322 195 H CB -0.012 29.769 29.762 0.032 0.000 1.388 195 H HN 0.623 nan 8.280 nan 0.000 0.538 196 E N 0.938 121.198 120.200 0.100 0.000 2.031 196 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 196 E C 2.609 179.180 176.600 -0.048 0.000 0.994 196 E CA 1.508 57.915 56.400 0.012 0.000 0.800 196 E CB -0.703 28.976 29.700 -0.034 0.000 0.752 196 E HN 0.383 nan 8.360 nan 0.000 0.447 197 G N 0.960 109.722 108.800 -0.062 0.000 2.422 197 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 197 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 197 G C 1.677 176.659 174.900 0.136 0.000 1.146 197 G CA 0.836 45.878 45.100 -0.096 0.000 0.769 197 G HN 0.354 nan 8.290 nan 0.000 0.547 198 L N -0.103 121.243 121.223 0.205 0.000 2.017 198 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 198 L C 3.106 180.072 176.870 0.160 0.000 1.073 198 L CA 1.264 56.232 54.840 0.213 0.000 0.745 198 L CB -0.184 41.934 42.059 0.098 0.000 0.894 198 L HN 0.121 nan 8.230 nan 0.000 0.432 199 R N -0.224 120.347 120.500 0.118 0.000 2.096 199 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 199 R C 2.283 178.654 176.300 0.119 0.000 1.127 199 R CA 1.679 57.839 56.100 0.100 0.000 0.968 199 R CB -0.205 30.134 30.300 0.066 0.000 0.861 199 R HN 0.396 nan 8.270 nan 0.000 0.440 200 K N 0.071 120.524 120.400 0.089 0.000 2.097 200 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 200 K C 1.812 178.625 176.600 0.355 0.000 1.050 200 K CA 1.000 57.367 56.287 0.132 0.000 0.938 200 K CB -0.039 32.358 32.500 -0.173 0.000 0.718 200 K HN 0.104 nan 8.250 nan 0.000 0.442 201 N N 0.547 119.484 118.700 0.394 0.000 2.142 201 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 201 N C 1.809 177.555 175.510 0.393 0.000 1.023 201 N CA 0.990 54.306 53.050 0.442 0.000 0.852 201 N CB -0.263 38.475 38.487 0.418 0.000 0.998 201 N HN -0.065 nan 8.380 nan 0.000 0.424 202 V N 1.815 121.898 119.914 0.283 0.000 2.343 202 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 202 V C 2.031 178.246 176.094 0.201 0.000 1.051 202 V CA 1.570 64.005 62.300 0.225 0.000 1.036 202 V CB -0.470 31.446 31.823 0.154 0.000 0.654 202 V HN 0.346 nan 8.190 nan 0.000 0.451 203 E N -0.508 119.811 120.200 0.198 0.000 2.077 203 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 203 E C 2.054 178.758 176.600 0.172 0.000 0.989 203 E CA 1.529 58.021 56.400 0.154 0.000 0.800 203 E CB -0.279 29.505 29.700 0.141 0.000 0.746 203 E HN 0.621 nan 8.360 nan 0.000 0.452 204 F N 1.710 121.728 119.950 0.112 0.000 2.095 204 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 204 F C 1.889 177.739 175.800 0.082 0.000 1.104 204 F CA 1.449 59.501 58.000 0.086 0.000 1.232 204 F CB -0.154 38.945 39.000 0.165 0.000 0.987 204 F HN -0.096 nan 8.300 nan 0.000 0.475 205 L N -0.129 121.184 121.223 0.149 0.000 2.072 205 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 205 L C 2.733 179.587 176.870 -0.026 0.000 1.079 205 L CA 1.411 56.268 54.840 0.029 0.000 0.752 205 L CB -0.780 41.365 42.059 0.145 0.000 0.906 205 L HN 0.109 nan 8.230 nan 0.000 0.436 206 R N 1.021 121.529 120.500 0.014 0.000 2.091 206 R HA -0.238 4.101 4.340 -0.001 0.000 0.238 206 R C 2.374 178.637 176.300 -0.062 0.000 1.136 206 R CA 1.865 57.962 56.100 -0.005 0.000 0.959 206 R CB -0.145 30.169 30.300 0.023 0.000 0.856 206 R HN 0.228 nan 8.270 nan 0.000 0.437 207 K N -0.524 119.800 120.400 -0.127 0.000 2.063 207 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 207 K C 1.821 178.269 176.600 -0.252 0.000 1.048 207 K CA 2.101 58.265 56.287 -0.206 0.000 0.928 207 K CB -0.191 32.133 32.500 -0.293 0.000 0.713 207 K HN 0.434 nan 8.250 nan 0.000 0.442 208 H N -0.843 118.077 119.070 -0.250 0.000 2.357 208 H HA -0.089 4.466 4.556 -0.002 0.000 0.301 208 H C 2.196 177.431 175.328 -0.155 0.000 1.082 208 H CA 1.594 57.491 56.048 -0.251 0.000 1.342 208 H CB 0.076 29.616 29.762 -0.369 0.000 1.389 208 H HN 0.097 nan 8.280 nan 0.000 0.511 209 R N 1.667 122.163 120.500 -0.007 0.000 2.091 209 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 209 R C 1.727 178.017 176.300 -0.016 0.000 1.136 209 R CA 1.861 57.953 56.100 -0.014 0.000 0.959 209 R CB -0.305 29.983 30.300 -0.019 0.000 0.856 209 R HN 0.473 nan 8.270 nan 0.000 0.437 210 E N -0.305 119.875 120.200 -0.034 0.000 2.077 210 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 210 E C 1.961 178.535 176.600 -0.042 0.000 0.989 210 E CA 1.251 57.630 56.400 -0.036 0.000 0.800 210 E CB -0.238 29.436 29.700 -0.044 0.000 0.746 210 E HN 0.495 nan 8.360 nan 0.000 0.452 211 A N 1.311 124.098 122.820 -0.056 0.000 1.902 211 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 211 A C 2.469 180.013 177.584 -0.067 0.000 1.181 211 A CA 1.706 53.705 52.037 -0.063 0.000 0.623 211 A CB -0.583 18.374 19.000 -0.072 0.000 0.818 211 A HN 0.239 nan 8.150 nan 0.000 0.443 212 V N -3.922 115.963 119.914 -0.050 0.000 3.608 212 V HA 0.534 4.653 4.120 -0.001 0.000 0.269 212 V C 1.051 177.129 176.094 -0.028 0.000 1.245 212 V CA 0.359 62.612 62.300 -0.079 0.000 1.138 212 V CB -1.277 30.532 31.823 -0.023 0.000 0.841 212 V HN 1.746 nan 8.190 nan 0.000 0.451 213 G N 1.079 109.875 108.800 -0.007 0.000 2.663 213 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.686 213 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.686 213 G C -1.433 173.485 174.900 0.030 0.000 1.288 213 G CA -0.160 44.944 45.100 0.007 0.000 0.836 213 G HN 0.275 nan 8.290 nan 0.000 0.584 214 P HA 0.033 nan 4.420 nan 0.000 0.223 214 P C 0.566 177.884 177.300 0.030 0.000 1.151 214 P CA 1.676 64.789 63.100 0.021 0.000 0.787 214 P CB 0.197 31.905 31.700 0.014 0.000 0.788 215 D N -1.051 119.381 120.400 0.054 0.000 2.324 215 D HA 0.010 4.649 4.640 -0.001 0.000 0.212 215 D C 0.586 176.941 176.300 0.092 0.000 0.984 215 D CA -0.084 53.953 54.000 0.061 0.000 0.885 215 D CB -0.652 40.185 40.800 0.063 0.000 0.996 215 D HN 0.102 nan 8.370 nan 0.000 0.505 216 F N 3.159 123.088 119.950 -0.035 0.000 2.571 216 F HA 0.140 4.666 4.527 -0.002 0.000 0.390 216 F C -2.034 173.714 175.800 -0.087 0.000 1.043 216 F CA -2.028 55.944 58.000 -0.047 0.000 1.164 216 F CB 0.388 39.349 39.000 -0.065 0.000 1.049 216 F HN -0.259 nan 8.300 nan 0.000 0.552 217 P HA 0.156 nan 4.420 nan 0.000 0.264 217 P C -0.320 176.560 177.300 -0.700 0.000 1.193 217 P CA 0.521 63.306 63.100 -0.525 0.000 0.763 217 P CB 0.551 32.024 31.700 -0.379 0.000 0.810 221 D N 2.730 123.201 120.400 0.120 0.000 2.249 221 D HA 0.360 4.999 4.640 -0.001 0.000 0.246 221 D C 0.298 176.783 176.300 0.308 0.000 1.114 221 D CA -0.159 54.003 54.000 0.269 0.000 0.854 221 D CB 1.990 42.962 40.800 0.286 0.000 1.132 221 D HN 0.700 nan 8.370 nan 0.000 0.461 222 C N 3.985 123.506 119.300 0.367 0.000 3.104 222 C HA 0.146 4.605 4.460 -0.001 0.000 0.284 222 C C 0.425 175.623 174.990 0.346 0.000 1.326 222 C CA -0.678 58.547 59.018 0.345 0.000 1.725 222 C CB -2.099 25.864 27.740 0.371 0.000 2.156 222 C HN 0.781 nan 8.230 nan 0.000 0.638 226 L N 1.915 123.126 121.223 -0.019 0.000 2.805 226 L HA 0.741 5.080 4.340 -0.001 0.000 0.242 226 L C 0.128 176.965 176.870 -0.056 0.000 1.180 226 L CA -1.054 53.767 54.840 -0.032 0.000 1.001 226 L CB 0.246 42.381 42.059 0.127 0.000 1.864 226 L HN 0.499 nan 8.230 nan 0.000 0.551 227 N N -3.028 115.660 118.700 -0.020 0.000 2.774 227 N HA 0.319 5.058 4.740 -0.001 0.000 0.264 227 N C -0.034 175.446 175.510 -0.051 0.000 1.415 227 N CA -0.899 52.115 53.050 -0.059 0.000 0.815 227 N CB 1.165 39.616 38.487 -0.060 0.000 1.514 227 N HN 0.115 nan 8.380 nan 0.000 0.523 228 V N 0.191 120.043 119.914 -0.103 0.000 2.255 228 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 228 V C 2.064 178.120 176.094 -0.063 0.000 1.051 228 V CA 2.469 64.694 62.300 -0.126 0.000 1.018 228 V CB -1.052 30.685 31.823 -0.144 0.000 0.641 228 V HN 0.782 nan 8.190 nan 0.000 0.445 229 S N -1.322 114.361 115.700 -0.028 0.000 2.359 229 S HA -0.262 4.207 4.470 -0.001 0.000 0.224 229 S C 1.871 176.485 174.600 0.023 0.000 1.035 229 S CA 2.131 60.328 58.200 -0.005 0.000 1.018 229 S CB -0.521 62.684 63.200 0.007 0.000 0.876 229 S HN 0.659 nan 8.310 nan 0.000 0.448 230 Y N 2.380 122.641 120.300 -0.064 0.000 2.181 230 Y HA -0.187 4.363 4.550 -0.001 0.000 0.288 230 Y C 2.668 178.537 175.900 -0.051 0.000 1.146 230 Y CA 1.777 59.844 58.100 -0.055 0.000 1.164 230 Y CB -0.844 37.582 38.460 -0.057 0.000 0.982 230 Y HN 0.181 nan 8.280 nan 0.000 0.515 231 T N 1.070 115.664 114.554 0.066 0.000 2.684 231 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 231 T C 1.973 176.597 174.700 -0.127 0.000 1.036 231 T CA 2.092 64.172 62.100 -0.034 0.000 1.148 231 T CB -0.503 68.350 68.868 -0.025 0.000 0.863 231 T HN 0.333 nan 8.240 nan 0.000 0.436 232 I N 0.779 121.322 120.570 -0.045 0.000 2.208 232 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 232 I C 2.755 178.910 176.117 0.064 0.000 1.097 232 I CA 1.519 62.871 61.300 0.087 0.000 1.363 232 I CB -0.356 37.656 38.000 0.020 0.000 1.051 232 I HN 0.355 nan 8.210 nan 0.000 0.413 233 E N 0.942 121.093 120.200 -0.081 0.000 2.072 233 E HA -0.256 4.093 4.350 -0.001 0.000 0.191 233 E C 2.220 178.701 176.600 -0.199 0.000 0.985 233 E CA 1.027 57.358 56.400 -0.114 0.000 0.801 233 E CB 0.019 29.633 29.700 -0.143 0.000 0.750 233 E HN 0.302 nan 8.360 nan 0.000 0.452 234 L N 0.485 121.486 121.223 -0.369 0.000 2.017 234 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 234 L C 2.261 178.925 176.870 -0.342 0.000 1.073 234 L CA 1.433 56.060 54.840 -0.354 0.000 0.745 234 L CB -0.575 41.246 42.059 -0.398 0.000 0.894 234 L HN 0.038 nan 8.230 nan 0.000 0.432 235 V N 0.082 119.650 119.914 -0.576 0.000 2.332 235 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 235 V C 2.681 178.545 176.094 -0.383 0.000 1.055 235 V CA 2.209 64.042 62.300 -0.779 0.000 1.038 235 V CB -0.769 30.410 31.823 -1.073 0.000 0.651 235 V HN 0.559 nan 8.190 nan 0.000 0.450 236 K N 0.343 120.618 120.400 -0.207 0.000 2.057 236 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 236 K C 2.091 178.700 176.600 0.015 0.000 1.049 236 K CA 1.601 57.907 56.287 0.031 0.000 0.931 236 K CB -0.337 32.251 32.500 0.147 0.000 0.714 236 K HN 0.439 nan 8.250 nan 0.000 0.440 237 A N 0.020 122.833 122.820 -0.012 0.000 2.067 237 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 237 A C 1.804 179.428 177.584 0.067 0.000 1.158 237 A CA 1.284 53.336 52.037 0.025 0.000 0.661 237 A CB -0.360 18.649 19.000 0.015 0.000 0.801 237 A HN 0.528 nan 8.150 nan 0.000 0.452 238 C N -0.665 118.691 119.300 0.092 0.000 2.974 238 C HA 0.360 4.819 4.460 -0.001 0.000 0.282 238 C C 2.111 177.197 174.990 0.159 0.000 1.292 238 C CA -0.512 58.613 59.018 0.179 0.000 1.710 238 C CB -1.515 26.456 27.740 0.384 0.000 2.036 238 C HN 0.614 nan 8.230 nan 0.000 0.629 239 L N 2.219 123.503 121.223 0.103 0.000 2.089 239 L HA -0.202 4.137 4.340 -0.001 0.000 0.213 239 L C 2.350 179.270 176.870 0.083 0.000 1.079 239 L CA 2.076 56.972 54.840 0.094 0.000 0.758 239 L CB -0.474 41.632 42.059 0.079 0.000 0.891 239 L HN 0.491 nan 8.230 nan 0.000 0.433 240 D N -0.356 120.086 120.400 0.070 0.000 2.363 240 D HA -0.131 4.509 4.640 -0.001 0.000 0.220 240 D C 1.843 178.171 176.300 0.046 0.000 0.994 240 D CA 0.698 54.729 54.000 0.052 0.000 0.890 240 D CB -0.319 40.507 40.800 0.044 0.000 0.906 240 D HN 0.349 nan 8.370 nan 0.000 0.530 241 L N -0.468 120.790 121.223 0.058 0.000 2.558 241 L HA 0.073 4.412 4.340 -0.001 0.000 0.225 241 L C -0.001 176.872 176.870 0.006 0.000 1.128 241 L CA -0.129 54.731 54.840 0.034 0.000 0.868 241 L CB -0.627 41.460 42.059 0.047 0.000 1.006 241 L HN -0.102 nan 8.230 nan 0.000 0.454 242 N N 1.427 120.142 118.700 0.025 0.000 2.688 242 N HA -0.175 4.564 4.740 -0.001 0.000 0.258 242 N C -0.191 175.284 175.510 -0.058 0.000 1.016 242 N CA 0.631 53.683 53.050 0.003 0.000 0.747 242 N CB -1.010 37.474 38.487 -0.005 0.000 0.895 242 N HN 0.154 nan 8.380 nan 0.000 0.543 243 I N 0.986 121.513 120.570 -0.071 0.000 2.618 243 I HA -0.023 4.147 4.170 -0.001 0.000 0.284 243 I C 2.092 178.065 176.117 -0.239 0.000 1.146 243 I CA 0.240 61.378 61.300 -0.270 0.000 1.425 243 I CB 0.360 38.048 38.000 -0.520 0.000 1.383 243 I HN 0.340 nan 8.210 nan 0.000 0.562 244 N N 5.097 123.597 118.700 -0.333 0.000 2.058 244 N HA -0.116 4.623 4.740 -0.001 0.000 0.191 244 N C -0.340 175.144 175.510 -0.044 0.000 1.037 244 N CA 1.171 54.095 53.050 -0.209 0.000 0.848 244 N CB 0.323 38.596 38.487 -0.357 0.000 1.021 244 N HN 0.697 nan 8.380 nan 0.000 0.422 245 W N -1.069 120.041 121.300 -0.317 0.000 3.146 245 W HA 0.488 5.147 4.660 -0.002 0.000 0.319 245 W C -2.481 173.799 176.519 -0.399 0.000 1.258 245 W CA -1.400 55.787 57.345 -0.265 0.000 1.189 245 W CB -0.355 29.034 29.460 -0.118 0.000 1.412 245 W HN -0.167 nan 8.180 nan 0.000 0.567 246 W N 2.793 124.203 121.300 0.183 0.000 2.417 246 W HA 0.547 5.206 4.660 -0.002 0.000 0.315 246 W C -0.154 176.636 176.519 0.451 0.000 1.045 246 W CA -0.671 56.817 57.345 0.237 0.000 1.221 246 W CB 1.778 31.325 29.460 0.145 0.000 1.309 246 W HN 0.465 nan 8.180 nan 0.000 0.453 247 E N 1.931 122.505 120.200 0.624 0.000 2.191 247 E HA 0.123 4.472 4.350 -0.001 0.000 0.278 247 E C 0.089 176.976 176.600 0.477 0.000 0.972 247 E CA -0.476 56.245 56.400 0.534 0.000 0.804 247 E CB 0.868 30.898 29.700 0.551 0.000 1.110 247 E HN 0.580 nan 8.360 nan 0.000 0.394 248 E N 2.777 123.233 120.200 0.428 0.000 2.183 248 E HA -0.310 4.039 4.350 -0.001 0.000 0.196 248 E C 0.101 176.931 176.600 0.382 0.000 1.364 248 E CA 0.093 56.729 56.400 0.393 0.000 0.700 248 E CB -1.199 28.694 29.700 0.322 0.000 1.106 248 E HN 0.679 nan 8.360 nan 0.000 0.347 249 C N -0.020 119.563 119.300 0.471 0.000 2.435 249 C HA -0.005 4.454 4.460 -0.001 0.000 0.279 249 C C 1.353 176.430 174.990 0.146 0.000 1.321 249 C CA 0.276 59.495 59.018 0.335 0.000 1.752 249 C CB -0.485 27.468 27.740 0.355 0.000 1.959 249 C HN 0.376 nan 8.230 nan 0.000 0.500 250 L N 0.008 121.288 121.223 0.096 0.000 2.332 250 L HA 0.370 4.709 4.340 -0.001 0.000 0.269 250 L C 0.503 177.377 176.870 0.007 0.000 1.016 250 L CA -0.123 54.687 54.840 -0.050 0.000 0.809 250 L CB 0.798 42.685 42.059 -0.287 0.000 1.280 250 L HN -0.013 nan 8.230 nan 0.000 0.447 251 S N 0.402 116.071 115.700 -0.051 0.000 2.568 251 S HA 0.144 4.613 4.470 -0.001 0.000 0.282 251 S C -1.734 172.864 174.600 -0.002 0.000 1.338 251 S CA -0.841 57.325 58.200 -0.058 0.000 1.045 251 S CB 0.824 63.977 63.200 -0.077 0.000 0.873 251 S HN 0.376 nan 8.310 nan 0.000 0.516 252 P HA 0.011 nan 4.420 nan 0.000 0.228 252 P C 0.330 177.655 177.300 0.041 0.000 1.151 252 P CA 0.687 63.819 63.100 0.054 0.000 0.770 252 P CB 0.083 31.827 31.700 0.073 0.000 0.786 253 D N -1.175 119.233 120.400 0.013 0.000 2.347 253 D HA -0.067 4.572 4.640 -0.001 0.000 0.215 253 D C 0.387 176.687 176.300 0.000 0.000 0.976 253 D CA 1.048 55.053 54.000 0.009 0.000 0.884 253 D CB -0.069 40.726 40.800 -0.007 0.000 0.915 253 D HN 0.170 nan 8.370 nan 0.000 0.526 254 D N -0.645 119.751 120.400 -0.007 0.000 2.963 254 D HA 0.090 4.729 4.640 -0.001 0.000 0.361 254 D C 0.788 177.079 176.300 -0.015 0.000 1.317 254 D CA -0.061 53.920 54.000 -0.032 0.000 0.832 254 D CB 0.156 40.908 40.800 -0.081 0.000 1.135 254 D HN -0.296 nan 8.370 nan 0.000 0.476 255 T N -0.542 114.060 114.554 0.081 0.000 2.929 255 T HA -0.114 4.235 4.350 -0.001 0.000 0.271 255 T C 1.144 175.958 174.700 0.191 0.000 1.085 255 T CA 0.816 63.059 62.100 0.239 0.000 1.125 255 T CB 0.050 69.025 68.868 0.180 0.000 0.874 255 T HN 0.267 nan 8.240 nan 0.000 0.494 256 D N 1.196 121.633 120.400 0.061 0.000 2.218 256 D HA -0.046 4.593 4.640 -0.001 0.000 0.204 256 D C 2.279 178.569 176.300 -0.018 0.000 0.976 256 D CA 0.870 54.887 54.000 0.029 0.000 0.853 256 D CB -0.580 40.221 40.800 0.001 0.000 0.939 256 D HN 0.496 nan 8.370 nan 0.000 0.481 257 G N -0.177 108.557 108.800 -0.110 0.000 2.498 257 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 257 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 257 G C 1.218 175.936 174.900 -0.303 0.000 1.119 257 G CA -0.013 44.948 45.100 -0.231 0.000 0.766 257 G HN 0.192 nan 8.290 nan 0.000 0.552 258 F N 1.496 121.389 119.950 -0.094 0.000 2.365 258 F HA 0.133 4.659 4.527 -0.002 0.000 0.300 258 F C 2.806 178.533 175.800 -0.122 0.000 1.090 258 F CA 0.504 58.420 58.000 -0.140 0.000 1.408 258 F CB -0.080 38.865 39.000 -0.093 0.000 1.060 258 F HN 0.228 nan 8.300 nan 0.000 0.534 259 A N 0.026 122.882 122.820 0.059 0.000 1.930 259 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 259 A C 2.182 179.752 177.584 -0.023 0.000 1.175 259 A CA 1.283 53.334 52.037 0.024 0.000 0.627 259 A CB -0.876 18.132 19.000 0.013 0.000 0.815 259 A HN 0.392 nan 8.150 nan 0.000 0.443 260 L N -0.770 120.414 121.223 -0.066 0.000 2.109 260 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 260 L C 2.379 179.177 176.870 -0.120 0.000 1.086 260 L CA 0.847 55.633 54.840 -0.090 0.000 0.760 260 L CB -0.438 41.558 42.059 -0.106 0.000 0.910 260 L HN 0.326 nan 8.230 nan 0.000 0.437 261 I N -0.390 120.071 120.570 -0.181 0.000 2.252 261 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 261 I C 2.504 178.529 176.117 -0.154 0.000 1.102 261 I CA 1.015 62.163 61.300 -0.253 0.000 1.385 261 I CB -0.263 37.416 38.000 -0.535 0.000 1.064 261 I HN 0.179 nan 8.210 nan 0.000 0.414 262 K N 0.675 121.027 120.400 -0.079 0.000 2.148 262 K HA -0.162 4.157 4.320 -0.001 0.000 0.204 262 K C 2.084 178.704 176.600 0.034 0.000 1.050 262 K CA 1.003 57.320 56.287 0.051 0.000 0.942 262 K CB -0.408 32.143 32.500 0.084 0.000 0.724 262 K HN 0.307 nan 8.250 nan 0.000 0.446 263 R N 0.544 121.033 120.500 -0.017 0.000 2.096 263 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 263 R C 1.992 178.251 176.300 -0.068 0.000 1.127 263 R CA 1.440 57.522 56.100 -0.030 0.000 0.968 263 R CB -0.054 30.221 30.300 -0.042 0.000 0.861 263 R HN 0.127 nan 8.270 nan 0.000 0.440 264 A N -0.251 122.491 122.820 -0.129 0.000 1.903 264 A HA -0.013 4.306 4.320 -0.001 0.000 0.213 264 A C 0.482 177.805 177.584 -0.435 0.000 1.185 264 A CA 0.738 52.595 52.037 -0.300 0.000 0.628 264 A CB 0.047 18.815 19.000 -0.386 0.000 0.830 264 A HN 0.401 nan 8.150 nan 0.000 0.446 265 H N -0.704 118.417 119.070 0.084 0.000 2.336 265 H HA 0.211 4.767 4.556 -0.001 0.000 0.230 265 H C -2.102 173.361 175.328 0.225 0.000 1.426 265 H CA -1.491 54.660 56.048 0.171 0.000 1.359 265 H CB 0.501 30.430 29.762 0.278 0.000 1.555 265 H HN 0.393 nan 8.280 nan 0.000 0.512 266 P HA -0.096 nan 4.420 nan 0.000 0.226 266 P C 1.307 178.721 177.300 0.191 0.000 1.153 266 P CA 1.008 64.219 63.100 0.185 0.000 0.777 266 P CB 0.067 31.831 31.700 0.107 0.000 0.794 267 T N -3.655 111.016 114.554 0.194 0.000 3.122 267 T HA 0.219 4.568 4.350 -0.001 0.000 0.250 267 T C 0.523 175.321 174.700 0.163 0.000 1.067 267 T CA -0.257 61.936 62.100 0.155 0.000 0.966 267 T CB -0.504 68.438 68.868 0.124 0.000 1.002 267 T HN -0.208 nan 8.240 nan 0.000 0.542 268 V N 1.551 121.598 119.914 0.220 0.000 2.547 268 V HA 0.422 4.541 4.120 -0.001 0.000 0.299 268 V C 0.008 176.121 176.094 0.031 0.000 1.040 268 V CA -1.231 61.139 62.300 0.116 0.000 0.913 268 V CB 1.832 33.696 31.823 0.067 0.000 0.992 268 V HN 0.284 nan 8.190 nan 0.000 0.449 269 K N 3.375 123.742 120.400 -0.055 0.000 2.205 269 K HA 0.601 4.920 4.320 -0.001 0.000 0.279 269 K C -1.382 175.065 176.600 -0.255 0.000 1.027 269 K CA -0.006 56.272 56.287 -0.015 0.000 0.932 269 K CB 0.855 33.425 32.500 0.115 0.000 1.032 269 K HN 0.437 nan 8.250 nan 0.000 0.466 270 F N 0.214 120.276 119.950 0.188 0.000 2.565 270 F HA 0.336 4.862 4.527 -0.002 0.000 0.313 270 F C 0.460 176.207 175.800 -0.088 0.000 1.091 270 F CA -0.665 57.440 58.000 0.175 0.000 0.915 270 F CB 2.313 41.442 39.000 0.215 0.000 1.208 270 F HN 0.511 nan 8.300 nan 0.000 0.453 271 T N -1.531 113.063 114.554 0.066 0.000 2.865 271 T HA 0.879 5.228 4.350 -0.001 0.000 0.294 271 T C -0.720 173.956 174.700 -0.040 0.000 1.119 271 T CA -0.645 61.370 62.100 -0.142 0.000 1.007 271 T CB 2.177 70.822 68.868 -0.371 0.000 1.225 271 T HN 0.845 nan 8.240 nan 0.000 0.515 272 T N -1.959 112.562 114.554 -0.055 0.000 2.652 272 T HA 0.578 4.927 4.350 -0.001 0.000 0.303 272 T C 0.357 175.096 174.700 0.064 0.000 1.738 272 T CA 0.592 62.722 62.100 0.050 0.000 0.969 272 T CB 0.639 69.529 68.868 0.037 0.000 1.778 272 T HN 2.202 nan 8.240 nan 0.000 0.494 273 G N 0.866 109.723 108.800 0.094 0.000 2.421 273 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.188 273 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.188 273 G C 0.733 175.717 174.900 0.140 0.000 1.001 273 G CA 1.124 46.303 45.100 0.133 0.000 0.693 273 G HN 1.026 nan 8.290 nan 0.000 0.479 274 E N 0.152 120.386 120.200 0.057 0.000 2.265 274 E HA -0.105 4.244 4.350 -0.001 0.000 0.196 274 E C 1.213 177.683 176.600 -0.217 0.000 0.996 274 E CA 1.358 57.689 56.400 -0.115 0.000 0.832 274 E CB -0.324 29.177 29.700 -0.332 0.000 0.756 274 E HN 0.667 nan 8.360 nan 0.000 0.491 275 H N -0.226 118.859 119.070 0.025 0.000 2.472 275 H HA 0.339 4.894 4.556 -0.002 0.000 0.287 275 H C -0.710 174.424 175.328 -0.323 0.000 1.112 275 H CA -0.384 55.621 56.048 -0.071 0.000 1.021 275 H CB 0.521 30.297 29.762 0.024 0.000 1.635 275 H HN 0.054 nan 8.280 nan 0.000 0.559 276 E N 0.528 120.469 120.200 -0.433 0.000 2.235 276 E HA 0.387 4.736 4.350 -0.001 0.000 0.265 276 E C -1.410 174.791 176.600 -0.665 0.000 0.940 276 E CA -0.924 55.154 56.400 -0.536 0.000 0.819 276 E CB 1.077 30.290 29.700 -0.812 0.000 1.206 276 E HN 0.171 nan 8.360 nan 0.000 0.409 277 Y N 1.078 121.415 120.300 0.061 0.000 2.553 277 Y HA 0.477 5.026 4.550 -0.002 0.000 0.347 277 Y C 0.100 176.197 175.900 0.328 0.000 1.019 277 Y CA -0.423 57.865 58.100 0.313 0.000 1.032 277 Y CB 1.959 40.597 38.460 0.296 0.000 1.284 277 Y HN 0.789 nan 8.280 nan 0.000 0.466 278 S N 0.675 116.693 115.700 0.530 0.000 3.657 278 S HA -0.239 4.230 4.470 -0.001 0.000 0.793 278 S C 0.749 175.504 174.600 0.260 0.000 1.375 278 S CA 0.569 58.967 58.200 0.330 0.000 1.212 278 S CB -0.329 63.066 63.200 0.325 0.000 0.468 278 S HN 1.095 nan 8.310 nan 0.000 0.550 279 R N 0.579 121.059 120.500 -0.033 0.000 2.148 279 R HA -0.041 4.298 4.340 -0.001 0.000 0.227 279 R C 1.704 177.914 176.300 -0.150 0.000 1.103 279 R CA 1.957 57.967 56.100 -0.149 0.000 0.983 279 R CB -0.723 29.350 30.300 -0.377 0.000 0.874 279 R HN 0.773 nan 8.270 nan 0.000 0.451 280 Y N 1.252 121.616 120.300 0.106 0.000 2.337 280 Y HA 0.159 4.708 4.550 -0.002 0.000 0.293 280 Y C 2.769 178.723 175.900 0.089 0.000 1.123 280 Y CA 1.168 59.326 58.100 0.097 0.000 1.201 280 Y CB -0.541 37.983 38.460 0.106 0.000 1.011 280 Y HN 0.224 nan 8.280 nan 0.000 0.545 281 G N -0.852 108.086 108.800 0.229 0.000 2.394 281 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.215 281 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.215 281 G C 1.290 176.115 174.900 -0.125 0.000 1.165 281 G CA 0.486 45.616 45.100 0.049 0.000 0.784 281 G HN 0.318 nan 8.290 nan 0.000 0.535 282 F N 1.629 121.605 119.950 0.044 0.000 2.407 282 F HA 0.062 4.588 4.527 -0.002 0.000 0.299 282 F C 2.803 178.595 175.800 -0.013 0.000 1.097 282 F CA 1.130 59.129 58.000 -0.002 0.000 1.422 282 F CB -0.003 38.976 39.000 -0.035 0.000 1.067 282 F HN 0.125 nan 8.300 nan 0.000 0.539 283 R N 0.961 121.535 120.500 0.124 0.000 2.120 283 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 283 R C 1.655 177.971 176.300 0.025 0.000 1.123 283 R CA 1.470 57.609 56.100 0.066 0.000 0.975 283 R CB -0.675 29.662 30.300 0.061 0.000 0.866 283 R HN 0.192 nan 8.270 nan 0.000 0.446 284 K N 0.345 120.758 120.400 0.022 0.000 2.217 284 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 284 K C 1.820 178.409 176.600 -0.018 0.000 1.051 284 K CA 0.738 57.026 56.287 0.001 0.000 0.952 284 K CB 0.008 32.514 32.500 0.010 0.000 0.736 284 K HN 0.143 nan 8.250 nan 0.000 0.453 285 L N 0.252 121.460 121.223 -0.025 0.000 2.313 285 L HA -0.085 4.254 4.340 -0.001 0.000 0.214 285 L C 2.050 178.897 176.870 -0.038 0.000 1.119 285 L CA 1.018 55.837 54.840 -0.034 0.000 0.809 285 L CB -0.200 41.844 42.059 -0.025 0.000 0.933 285 L HN -0.122 nan 8.230 nan 0.000 0.449 286 V N -1.493 118.400 119.914 -0.036 0.000 2.599 286 V HA -0.051 4.068 4.120 -0.001 0.000 0.245 286 V C 0.898 176.873 176.094 -0.199 0.000 1.046 286 V CA 0.189 62.429 62.300 -0.101 0.000 1.065 286 V CB -0.321 31.451 31.823 -0.084 0.000 0.703 286 V HN 0.332 nan 8.190 nan 0.000 0.464 287 E N 0.334 120.439 120.200 -0.158 0.000 2.480 287 E HA 0.276 4.625 4.350 -0.001 0.000 0.258 287 E C 1.298 177.830 176.600 -0.114 0.000 0.984 287 E CA 0.832 57.134 56.400 -0.162 0.000 0.930 287 E CB 0.264 29.916 29.700 -0.080 0.000 0.936 287 E HN 0.453 nan 8.360 nan 0.000 0.466 288 G N 4.001 112.727 108.800 -0.123 0.000 2.253 288 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.251 288 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.251 288 G C 0.398 175.268 174.900 -0.050 0.000 0.998 288 G CA 0.120 45.184 45.100 -0.060 0.000 0.621 288 G HN 0.669 nan 8.290 nan 0.000 0.524 289 R N -0.818 119.632 120.500 -0.084 0.000 3.251 289 R HA -0.175 4.165 4.340 -0.001 0.000 0.249 289 R C 0.545 176.841 176.300 -0.007 0.000 0.949 289 R CA 0.779 56.848 56.100 -0.051 0.000 0.645 289 R CB -1.696 28.587 30.300 -0.028 0.000 1.065 289 R HN 0.485 nan 8.270 nan 0.000 0.452 290 N N 0.198 118.893 118.700 -0.009 0.000 2.280 290 N HA 0.127 4.866 4.740 -0.001 0.000 0.192 290 N C -0.139 175.362 175.510 -0.015 0.000 1.109 290 N CA 0.475 53.543 53.050 0.030 0.000 0.855 290 N CB 0.531 39.062 38.487 0.072 0.000 0.974 290 N HN 0.298 nan 8.380 nan 0.000 0.482 291 L N 0.560 121.737 121.223 -0.076 0.000 2.349 291 L HA 0.322 4.661 4.340 -0.001 0.000 0.278 291 L C 0.676 177.501 176.870 -0.075 0.000 0.996 291 L CA -0.524 54.231 54.840 -0.141 0.000 0.825 291 L CB 2.379 44.290 42.059 -0.246 0.000 1.243 291 L HN -0.162 nan 8.230 nan 0.000 0.412 292 D N 3.388 123.755 120.400 -0.056 0.000 2.269 292 D HA 0.126 4.765 4.640 -0.001 0.000 0.208 292 D C 0.292 176.511 176.300 -0.135 0.000 0.963 292 D CA 1.363 55.326 54.000 -0.062 0.000 0.864 292 D CB 0.894 41.676 40.800 -0.029 0.000 0.936 292 D HN 0.304 nan 8.370 nan 0.000 0.505 293 I N 0.975 121.424 120.570 -0.201 0.000 2.722 293 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 293 I C -0.692 175.324 176.117 -0.169 0.000 1.267 293 I CA -0.969 60.192 61.300 -0.232 0.000 1.036 293 I CB 2.767 40.518 38.000 -0.416 0.000 1.281 293 I HN -0.218 nan 8.210 nan 0.000 0.423 294 I N 2.015 122.528 120.570 -0.095 0.000 2.412 294 I HA 0.554 4.723 4.170 -0.001 0.000 0.296 294 I C -0.823 175.294 176.117 0.000 0.000 0.987 294 I CA -0.441 60.862 61.300 0.005 0.000 1.180 294 I CB 1.682 39.744 38.000 0.105 0.000 1.340 294 I HN 0.629 nan 8.210 nan 0.000 0.455 295 Q N 6.223 126.068 119.800 0.075 0.000 2.943 295 Q HA 0.386 4.725 4.340 -0.001 0.000 0.327 295 Q C -2.539 173.508 176.000 0.077 0.000 0.937 295 Q CA -1.784 54.057 55.803 0.063 0.000 0.914 295 Q CB 0.937 29.741 28.738 0.110 0.000 1.339 295 Q HN 0.529 nan 8.270 nan 0.000 0.417 296 P HA -0.040 nan 4.420 nan 0.000 0.272 296 P C -0.637 176.597 177.300 -0.111 0.000 1.230 296 P CA -0.042 63.035 63.100 -0.039 0.000 0.788 296 P CB 1.148 32.546 31.700 -0.503 0.000 0.949 297 D N 1.303 121.624 120.400 -0.133 0.000 2.280 297 D HA 0.146 4.785 4.640 -0.001 0.000 0.236 297 D C 0.085 176.250 176.300 -0.226 0.000 1.082 297 D CA -0.559 53.260 54.000 -0.301 0.000 0.834 297 D CB 1.728 42.005 40.800 -0.872 0.000 1.100 297 D HN -0.007 nan 8.370 nan 0.000 0.486 301 L N 0.638 122.128 121.223 0.445 0.000 2.265 301 L HA 0.455 4.794 4.340 -0.001 0.000 0.215 301 L C 1.325 178.436 176.870 0.401 0.000 1.117 301 L CA 2.724 57.805 54.840 0.402 0.000 0.782 301 L CB -0.443 41.730 42.059 0.189 0.000 0.914 301 L HN 0.213 nan 8.230 nan 0.000 0.441 302 G N -1.759 107.233 108.800 0.320 0.000 3.246 302 G HA2 0.289 4.249 3.960 -0.001 0.000 0.218 302 G HA3 0.289 4.249 3.960 -0.001 0.000 0.218 302 G C 0.531 175.548 174.900 0.194 0.000 0.978 302 G CA -0.388 44.929 45.100 0.361 0.000 0.825 302 G HN 1.227 nan 8.290 nan 0.000 0.546 303 G N -0.979 107.840 108.800 0.032 0.000 2.384 303 G HA2 0.261 4.221 3.960 -0.001 0.000 0.668 303 G HA3 0.261 4.221 3.960 -0.001 0.000 0.668 303 G C 0.436 175.229 174.900 -0.178 0.000 1.280 303 G CA -0.065 45.012 45.100 -0.038 0.000 0.992 303 G HN 1.331 nan 8.290 nan 0.000 0.512 304 L N 0.242 121.373 121.223 -0.154 0.000 2.046 304 L HA 0.105 4.444 4.340 -0.001 0.000 0.208 304 L C 2.987 179.694 176.870 -0.272 0.000 1.077 304 L CA 3.562 58.221 54.840 -0.303 0.000 0.747 304 L CB -1.061 40.726 42.059 -0.452 0.000 0.896 304 L HN 0.833 nan 8.230 nan 0.000 0.432 305 T N -0.701 113.818 114.554 -0.058 0.000 2.684 305 T HA -0.246 4.103 4.350 -0.001 0.000 0.267 305 T C 1.756 176.269 174.700 -0.312 0.000 1.036 305 T CA 1.817 63.901 62.100 -0.026 0.000 1.148 305 T CB -0.219 68.697 68.868 0.080 0.000 0.863 305 T HN 0.392 nan 8.240 nan 0.000 0.436 306 E N 0.604 120.452 120.200 -0.587 0.000 2.152 306 E HA -0.029 4.320 4.350 -0.001 0.000 0.192 306 E C 1.948 178.303 176.600 -0.408 0.000 0.983 306 E CA 0.396 56.408 56.400 -0.648 0.000 0.818 306 E CB -0.433 28.754 29.700 -0.855 0.000 0.758 306 E HN 0.294 nan 8.360 nan 0.000 0.467 307 L N 0.231 121.203 121.223 -0.419 0.000 2.083 307 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 307 L C 1.936 178.591 176.870 -0.357 0.000 1.083 307 L CA 1.562 56.090 54.840 -0.519 0.000 0.752 307 L CB -0.440 41.145 42.059 -0.791 0.000 0.899 307 L HN 0.263 nan 8.230 nan 0.000 0.433 308 L N -0.779 120.330 121.223 -0.189 0.000 2.083 308 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 308 L C 2.546 179.406 176.870 -0.017 0.000 1.083 308 L CA 1.457 56.331 54.840 0.057 0.000 0.752 308 L CB -0.504 41.570 42.059 0.025 0.000 0.899 308 L HN 0.272 nan 8.230 nan 0.000 0.433 309 K N -0.750 119.584 120.400 -0.111 0.000 2.103 309 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 309 K C 2.052 178.588 176.600 -0.106 0.000 1.052 309 K CA 0.867 57.089 56.287 -0.108 0.000 0.945 309 K CB -0.118 32.288 32.500 -0.157 0.000 0.722 309 K HN 0.083 nan 8.250 nan 0.000 0.443 310 V N 1.605 121.421 119.914 -0.162 0.000 2.343 310 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 310 V C 2.346 178.379 176.094 -0.102 0.000 1.051 310 V CA 2.106 64.304 62.300 -0.171 0.000 1.036 310 V CB -0.574 31.020 31.823 -0.383 0.000 0.654 310 V HN 0.349 nan 8.190 nan 0.000 0.451 311 A N -0.254 122.539 122.820 -0.045 0.000 1.930 311 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 311 A C 2.396 179.986 177.584 0.009 0.000 1.175 311 A CA 1.829 53.892 52.037 0.042 0.000 0.627 311 A CB -0.638 18.524 19.000 0.270 0.000 0.815 311 A HN 0.556 nan 8.150 nan 0.000 0.443 312 A N -0.230 122.590 122.820 -0.001 0.000 1.898 312 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 312 A C 2.198 179.782 177.584 -0.000 0.000 1.181 312 A CA 1.466 53.495 52.037 -0.014 0.000 0.620 312 A CB -0.593 18.395 19.000 -0.020 0.000 0.819 312 A HN 0.644 nan 8.150 nan 0.000 0.442 313 L N -0.711 120.520 121.223 0.014 0.000 2.027 313 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 313 L C 2.744 179.693 176.870 0.131 0.000 1.074 313 L CA 1.599 56.480 54.840 0.069 0.000 0.745 313 L CB -0.370 41.725 42.059 0.059 0.000 0.898 313 L HN 0.359 nan 8.230 nan 0.000 0.433 314 A N -0.091 122.777 122.820 0.081 0.000 1.933 314 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 314 A C 2.423 180.055 177.584 0.081 0.000 1.175 314 A CA 1.601 53.694 52.037 0.093 0.000 0.628 314 A CB -0.966 18.049 19.000 0.026 0.000 0.814 314 A HN 0.599 nan 8.150 nan 0.000 0.444 315 A N -0.243 122.589 122.820 0.021 0.000 2.019 315 A HA 0.189 4.508 4.320 -0.001 0.000 0.219 315 A C 2.334 179.890 177.584 -0.046 0.000 1.164 315 A CA 1.764 53.789 52.037 -0.021 0.000 0.644 315 A CB -0.777 18.195 19.000 -0.045 0.000 0.805 315 A HN 1.077 nan 8.150 nan 0.000 0.449 316 A N -2.321 120.462 122.820 -0.062 0.000 2.172 316 A HA 0.100 4.419 4.320 -0.001 0.000 0.216 316 A C 1.364 178.679 177.584 -0.448 0.000 1.154 316 A CA 1.022 52.920 52.037 -0.233 0.000 0.701 316 A CB -0.471 18.371 19.000 -0.263 0.000 0.789 316 A HN 0.593 nan 8.150 nan 0.000 0.465 317 Y N -0.676 119.612 120.300 -0.020 0.000 2.641 317 Y HA 0.177 4.726 4.550 -0.001 0.000 0.248 317 Y C -0.009 175.878 175.900 -0.023 0.000 1.170 317 Y CA -0.760 57.330 58.100 -0.016 0.000 1.201 317 Y CB 0.479 38.934 38.460 -0.009 0.000 1.232 317 Y HN 0.305 nan 8.280 nan 0.000 0.537 318 D N -0.032 120.395 120.400 0.046 0.000 2.837 318 D HA -0.151 4.488 4.640 -0.001 0.000 0.230 318 D C -0.532 175.777 176.300 0.016 0.000 1.152 318 D CA 0.558 54.565 54.000 0.011 0.000 0.736 318 D CB -1.262 39.537 40.800 -0.001 0.000 1.084 318 D HN 0.044 nan 8.370 nan 0.000 0.429 319 V N 1.770 121.706 119.914 0.036 0.000 2.432 319 V HA 0.257 4.376 4.120 -0.001 0.000 0.271 319 V C -1.423 174.645 176.094 -0.044 0.000 1.046 319 V CA -1.058 61.244 62.300 0.003 0.000 0.945 319 V CB 1.441 33.278 31.823 0.022 0.000 0.992 319 V HN -0.024 nan 8.190 nan 0.000 0.471 320 P HA 0.220 nan 4.420 nan 0.000 0.275 320 P C -0.878 176.335 177.300 -0.145 0.000 1.228 320 P CA -0.132 62.881 63.100 -0.145 0.000 0.786 320 P CB 1.457 33.029 31.700 -0.212 0.000 0.927 321 V N 3.588 123.419 119.914 -0.138 0.000 2.378 321 V HA 0.224 4.343 4.120 -0.001 0.000 0.288 321 V C 0.186 176.214 176.094 -0.110 0.000 1.016 321 V CA -0.514 61.730 62.300 -0.093 0.000 0.840 321 V CB 1.866 33.687 31.823 -0.004 0.000 0.994 321 V HN 0.262 nan 8.190 nan 0.000 0.431 322 V N 7.622 127.473 119.914 -0.106 0.000 2.327 322 V HA 0.324 4.443 4.120 -0.001 0.000 0.272 322 V C -2.416 173.699 176.094 0.035 0.000 1.019 322 V CA -1.853 60.417 62.300 -0.050 0.000 0.814 322 V CB 1.596 33.398 31.823 -0.036 0.000 1.040 322 V HN 0.694 nan 8.190 nan 0.000 0.440 323 P HA -0.037 nan 4.420 nan 0.000 0.266 323 P C -0.163 177.147 177.300 0.017 0.000 1.193 323 P CA 0.170 63.260 63.100 -0.017 0.000 0.770 323 P CB 0.258 31.927 31.700 -0.051 0.000 0.836 324 H N 3.790 122.791 119.070 -0.115 0.000 2.878 324 H HA 0.263 4.818 4.556 -0.002 0.000 0.290 324 H C 1.022 176.198 175.328 -0.253 0.000 1.065 324 H CA 0.491 56.444 56.048 -0.158 0.000 1.477 324 H CB 0.039 29.660 29.762 -0.234 0.000 1.484 324 H HN 0.610 nan 8.280 nan 0.000 0.504 325 A N 4.580 127.013 122.820 -0.646 0.000 5.264 325 A HA -0.399 3.920 4.320 -0.001 0.000 0.342 325 A C 1.634 179.059 177.584 -0.264 0.000 1.706 325 A CA 3.108 54.804 52.037 -0.568 0.000 0.706 325 A CB -1.953 16.428 19.000 -1.032 0.000 1.455 325 A HN 1.430 nan 8.150 nan 0.000 0.402 326 S N -2.398 113.234 115.700 -0.113 0.000 2.596 326 S HA 0.077 4.546 4.470 -0.001 0.000 0.260 326 S C 2.151 176.656 174.600 -0.160 0.000 1.282 326 S CA 1.587 59.795 58.200 0.015 0.000 1.357 326 S CB -2.034 61.150 63.200 -0.027 0.000 1.674 326 S HN 2.882 nan 8.310 nan 0.000 0.641 327 G N 1.675 110.198 108.800 -0.461 0.000 2.574 327 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.282 327 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.282 327 G C -1.295 172.719 174.900 -1.475 0.000 1.257 327 G CA 0.519 45.073 45.100 -0.909 0.000 0.956 327 G HN 0.414 nan 8.290 nan 0.000 0.560 328 P HA -0.110 nan 4.420 nan 0.000 0.217 328 P C 1.440 178.624 177.300 -0.194 0.000 1.148 328 P CA 2.072 64.914 63.100 -0.430 0.000 0.834 328 P CB -0.182 31.414 31.700 -0.173 0.000 0.783 329 Y N -0.231 119.893 120.300 -0.294 0.000 2.274 329 Y HA -0.136 4.413 4.550 -0.002 0.000 0.290 329 Y C 2.531 178.373 175.900 -0.096 0.000 1.145 329 Y CA 1.361 59.197 58.100 -0.440 0.000 1.203 329 Y CB -1.581 36.568 38.460 -0.519 0.000 0.984 329 Y HN 0.120 nan 8.280 nan 0.000 0.533 330 S N -1.889 113.806 115.700 -0.009 0.000 2.456 330 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 330 S C 1.669 176.428 174.600 0.265 0.000 1.035 330 S CA 0.306 58.563 58.200 0.095 0.000 0.940 330 S CB -0.862 62.345 63.200 0.012 0.000 0.799 330 S HN 0.270 nan 8.310 nan 0.000 0.508 331 Y N 2.183 122.593 120.300 0.184 0.000 2.128 331 Y HA -0.063 4.486 4.550 -0.001 0.000 0.284 331 Y C 2.626 178.591 175.900 0.109 0.000 1.154 331 Y CA 1.078 59.253 58.100 0.124 0.000 1.149 331 Y CB -1.642 36.910 38.460 0.153 0.000 0.976 331 Y HN 0.391 nan 8.280 nan 0.000 0.505 332 H N -2.006 117.267 119.070 0.338 0.000 2.421 332 H HA -0.124 4.432 4.556 -0.001 0.000 0.298 332 H C 1.933 177.396 175.328 0.225 0.000 1.087 332 H CA 1.595 57.820 56.048 0.295 0.000 1.330 332 H CB -0.540 29.459 29.762 0.396 0.000 1.388 332 H HN 0.284 nan 8.280 nan 0.000 0.526 333 F N 1.058 121.126 119.950 0.197 0.000 2.149 333 F HA -0.127 4.399 4.527 -0.001 0.000 0.294 333 F C 2.084 177.884 175.800 0.001 0.000 1.095 333 F CA 0.888 58.919 58.000 0.053 0.000 1.276 333 F CB 0.016 39.016 39.000 0.001 0.000 1.023 333 F HN -0.016 nan 8.300 nan 0.000 0.480 334 Q N 0.135 119.966 119.800 0.052 0.000 2.181 334 Q HA -0.177 4.162 4.340 -0.001 0.000 0.205 334 Q C 2.243 178.144 176.000 -0.165 0.000 0.980 334 Q CA 1.394 57.145 55.803 -0.088 0.000 0.862 334 Q CB -0.808 27.929 28.738 -0.000 0.000 0.905 334 Q HN 0.529 nan 8.270 nan 0.000 0.429 335 I N 0.538 121.026 120.570 -0.137 0.000 3.111 335 I HA -0.132 4.037 4.170 -0.001 0.000 0.272 335 I C 1.571 177.585 176.117 -0.172 0.000 1.268 335 I CA 0.791 61.981 61.300 -0.184 0.000 1.467 335 I CB 0.076 37.892 38.000 -0.306 0.000 1.087 335 I HN 0.101 nan 8.210 nan 0.000 0.467 336 S N -1.809 113.778 115.700 -0.188 0.000 2.526 336 S HA 0.263 4.732 4.470 -0.001 0.000 0.220 336 S C 0.761 175.216 174.600 -0.243 0.000 1.017 336 S CA -0.556 57.550 58.200 -0.156 0.000 0.930 336 S CB 0.062 63.214 63.200 -0.081 0.000 0.856 336 S HN 0.201 nan 8.310 nan 0.000 0.497 337 Q N 1.262 120.838 119.800 -0.374 0.000 2.204 337 Q HA 0.452 4.791 4.340 -0.001 0.000 0.254 337 Q C -2.210 173.650 176.000 -0.234 0.000 0.981 337 Q CA -2.234 53.354 55.803 -0.358 0.000 0.897 337 Q CB 0.769 29.165 28.738 -0.571 0.000 1.273 337 Q HN 0.050 nan 8.270 nan 0.000 0.464 338 P HA -0.052 nan 4.420 nan 0.000 0.224 338 P C 0.279 177.498 177.300 -0.135 0.000 1.157 338 P CA 0.951 63.971 63.100 -0.133 0.000 0.799 338 P CB 0.353 31.989 31.700 -0.105 0.000 0.809 339 N N -0.852 117.757 118.700 -0.150 0.000 2.535 339 N HA 0.061 4.800 4.740 -0.001 0.000 0.294 339 N C -0.802 174.602 175.510 -0.176 0.000 1.408 339 N CA -0.127 52.839 53.050 -0.141 0.000 0.927 339 N CB -0.659 37.767 38.487 -0.102 0.000 1.276 339 N HN -0.063 nan 8.380 nan 0.000 0.505 340 T N -2.048 112.379 114.554 -0.212 0.000 3.317 340 T HA 0.321 4.670 4.350 -0.001 0.000 0.361 340 T C -1.800 172.750 174.700 -0.250 0.000 1.499 340 T CA -1.230 60.731 62.100 -0.232 0.000 1.529 340 T CB 1.976 70.697 68.868 -0.245 0.000 0.997 340 T HN -0.122 nan 8.240 nan 0.000 0.624 341 P HA -0.040 nan 4.420 nan 0.000 0.215 341 P C 0.190 177.409 177.300 -0.135 0.000 1.153 341 P CA 1.175 64.100 63.100 -0.292 0.000 0.853 341 P CB -0.097 31.370 31.700 -0.388 0.000 0.788 342 F N -2.978 116.994 119.950 0.036 0.000 2.985 342 F HA 0.773 5.299 4.527 -0.002 0.000 0.322 342 F C -0.909 174.943 175.800 0.086 0.000 1.187 342 F CA -1.703 56.358 58.000 0.102 0.000 0.910 342 F CB 0.217 39.401 39.000 0.306 0.000 1.411 342 F HN -0.293 nan 8.300 nan 0.000 0.492 343 Q N 0.708 120.707 119.800 0.332 0.000 2.423 343 Q HA 0.412 4.751 4.340 -0.001 0.000 0.278 343 Q C -1.594 174.361 176.000 -0.076 0.000 1.097 343 Q CA -0.589 55.180 55.803 -0.057 0.000 0.809 343 Q CB 2.419 30.695 28.738 -0.769 0.000 1.391 343 Q HN 0.742 nan 8.270 nan 0.000 0.428 344 E N 2.300 122.398 120.200 -0.169 0.000 2.231 344 E HA 0.292 4.642 4.350 -0.001 0.000 0.277 344 E C -1.641 174.889 176.600 -0.117 0.000 0.999 344 E CA -0.654 55.394 56.400 -0.588 0.000 0.827 344 E CB 0.854 30.262 29.700 -0.487 0.000 1.101 344 E HN 0.680 nan 8.360 nan 0.000 0.393 345 Y N 4.481 124.637 120.300 -0.241 0.000 2.326 345 Y HA 0.288 4.837 4.550 -0.001 0.000 0.329 345 Y C -1.242 174.544 175.900 -0.190 0.000 0.973 345 Y CA -1.080 57.011 58.100 -0.014 0.000 1.162 345 Y CB 1.217 39.777 38.460 0.167 0.000 1.147 345 Y HN 0.532 nan 8.280 nan 0.000 0.456 346 L N 6.529 127.463 121.223 -0.482 0.000 2.295 346 L HA 0.599 4.938 4.340 -0.001 0.000 0.288 346 L C 0.159 176.963 176.870 -0.109 0.000 1.079 346 L CA -0.259 54.431 54.840 -0.250 0.000 0.830 346 L CB -0.185 41.664 42.059 -0.351 0.000 1.200 346 L HN 0.754 nan 8.230 nan 0.000 0.438 347 A N 4.782 127.670 122.820 0.113 0.000 2.563 347 A HA 0.017 4.336 4.320 -0.001 0.000 0.256 347 A C 0.953 178.796 177.584 0.431 0.000 1.056 347 A CA 0.602 52.784 52.037 0.241 0.000 0.775 347 A CB -0.507 18.567 19.000 0.124 0.000 0.973 347 A HN 0.866 nan 8.150 nan 0.000 0.516 348 N N 1.606 120.484 118.700 0.296 0.000 2.238 348 N HA 0.014 4.753 4.740 -0.001 0.000 0.222 348 N C -0.242 175.475 175.510 0.346 0.000 1.133 348 N CA 0.344 53.594 53.050 0.333 0.000 0.854 348 N CB 0.118 38.697 38.487 0.153 0.000 1.041 348 N HN 0.489 nan 8.380 nan 0.000 0.510 349 S N 0.589 116.427 115.700 0.230 0.000 2.525 349 S HA 0.359 4.828 4.470 -0.001 0.000 0.278 349 S C -1.431 173.095 174.600 -0.124 0.000 1.234 349 S CA -1.100 57.144 58.200 0.072 0.000 1.058 349 S CB 2.168 65.413 63.200 0.074 0.000 0.983 349 S HN -0.084 nan 8.310 nan 0.000 0.495 350 P HA -0.199 nan 4.420 nan 0.000 0.217 350 P C 0.472 177.749 177.300 -0.040 0.000 1.148 350 P CA 1.715 64.564 63.100 -0.418 0.000 0.834 350 P CB -0.113 31.491 31.700 -0.159 0.000 0.783 351 D N -2.546 117.862 120.400 0.013 0.000 2.369 351 D HA 0.145 4.784 4.640 -0.001 0.000 0.211 351 D C 1.386 177.655 176.300 -0.052 0.000 1.077 351 D CA 0.300 54.315 54.000 0.024 0.000 0.842 351 D CB -0.889 39.912 40.800 0.001 0.000 0.947 351 D HN 0.226 nan 8.370 nan 0.000 0.509 352 G N 1.088 109.871 108.800 -0.027 0.000 2.168 352 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.257 352 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.257 352 G C 0.845 175.674 174.900 -0.117 0.000 0.997 352 G CA 0.639 45.644 45.100 -0.158 0.000 0.708 352 G HN 0.473 nan 8.290 nan 0.000 0.520 353 K N -0.223 120.146 120.400 -0.053 0.000 2.358 353 K HA 0.305 4.624 4.320 -0.001 0.000 0.197 353 K C 1.023 177.618 176.600 -0.007 0.000 1.025 353 K CA 0.804 57.066 56.287 -0.042 0.000 1.104 353 K CB 0.511 32.990 32.500 -0.036 0.000 0.855 353 K HN 0.617 nan 8.250 nan 0.000 0.531 354 S N -0.566 115.146 115.700 0.020 0.000 2.618 354 S HA 0.472 4.941 4.470 -0.001 0.000 0.277 354 S C -0.513 174.140 174.600 0.088 0.000 1.138 354 S CA -1.078 57.148 58.200 0.043 0.000 0.844 354 S CB 1.736 64.955 63.200 0.032 0.000 1.127 354 S HN -0.058 nan 8.310 nan 0.000 0.474 355 V N 0.444 120.411 119.914 0.088 0.000 2.370 355 V HA 0.755 4.874 4.120 -0.001 0.000 0.279 355 V C -0.643 175.531 176.094 0.132 0.000 1.029 355 V CA -0.536 61.845 62.300 0.134 0.000 0.870 355 V CB -0.023 31.796 31.823 -0.007 0.000 0.984 355 V HN 0.850 nan 8.190 nan 0.000 0.451 356 L N 4.532 125.889 121.223 0.224 0.000 2.301 356 L HA 0.665 5.005 4.340 -0.001 0.000 0.264 356 L C -2.530 174.480 176.870 0.233 0.000 1.016 356 L CA -2.417 52.528 54.840 0.176 0.000 0.821 356 L CB 2.715 44.860 42.059 0.144 0.000 1.346 356 L HN 0.342 nan 8.230 nan 0.000 0.429 357 P HA -0.075 nan 4.420 nan 0.000 0.264 357 P C 0.860 178.204 177.300 0.073 0.000 1.183 357 P CA -0.070 63.131 63.100 0.168 0.000 0.763 357 P CB 0.595 32.394 31.700 0.165 0.000 0.807 358 V N 1.061 120.929 119.914 -0.077 0.000 2.407 358 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 358 V C 1.057 176.959 176.094 -0.320 0.000 1.055 358 V CA 1.839 63.929 62.300 -0.351 0.000 1.049 358 V CB -1.447 29.948 31.823 -0.714 0.000 0.662 358 V HN 0.275 nan 8.190 nan 0.000 0.455 359 F N 2.260 122.273 119.950 0.105 0.000 2.660 359 F HA 0.694 5.220 4.527 -0.002 0.000 0.297 359 F C 1.699 177.514 175.800 0.024 0.000 1.132 359 F CA -0.230 57.817 58.000 0.077 0.000 1.372 359 F CB -0.527 38.608 39.000 0.225 0.000 1.003 359 F HN 0.526 nan 8.300 nan 0.000 0.524 360 G N 1.708 110.600 108.800 0.154 0.000 2.566 360 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.280 360 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.280 360 G C 0.512 175.466 174.900 0.090 0.000 1.225 360 G CA 0.428 45.588 45.100 0.100 0.000 0.966 360 G HN 0.394 nan 8.290 nan 0.000 0.560 361 D N 0.305 120.726 120.400 0.035 0.000 2.336 361 D HA 0.259 4.898 4.640 -0.001 0.000 0.228 361 D C 2.058 178.318 176.300 -0.066 0.000 1.120 361 D CA 0.538 54.547 54.000 0.014 0.000 0.839 361 D CB 0.336 41.141 40.800 0.009 0.000 0.932 361 D HN 0.515 nan 8.370 nan 0.000 0.509 362 L N -0.497 120.622 121.223 -0.173 0.000 2.083 362 L HA 0.168 4.507 4.340 -0.001 0.000 0.209 362 L C -0.191 176.355 176.870 -0.539 0.000 1.083 362 L CA 1.293 55.856 54.840 -0.462 0.000 0.752 362 L CB -0.300 41.296 42.059 -0.772 0.000 0.899 362 L HN -0.116 nan 8.230 nan 0.000 0.433 363 F N -1.185 118.805 119.950 0.066 0.000 2.523 363 F HA 0.356 4.883 4.527 -0.000 0.000 0.329 363 F C 1.241 177.088 175.800 0.080 0.000 1.061 363 F CA -0.584 57.463 58.000 0.079 0.000 0.967 363 F CB 0.878 39.964 39.000 0.142 0.000 1.218 363 F HN -0.139 nan 8.300 nan 0.000 0.480 364 I N -1.924 118.813 120.570 0.279 0.000 4.070 364 I HA 0.250 4.419 4.170 -0.001 0.000 0.328 364 I C 0.006 176.220 176.117 0.161 0.000 1.298 364 I CA 0.146 61.549 61.300 0.172 0.000 1.173 364 I CB 0.083 38.156 38.000 0.122 0.000 1.051 364 I HN 0.457 nan 8.210 nan 0.000 0.409 365 D N 0.638 121.152 120.400 0.190 0.000 2.740 365 D HA 0.100 4.740 4.640 -0.001 0.000 0.301 365 D C 0.108 176.495 176.300 0.144 0.000 1.408 365 D CA -0.366 53.719 54.000 0.142 0.000 0.808 365 D CB -0.339 40.534 40.800 0.122 0.000 1.128 365 D HN 0.380 nan 8.370 nan 0.000 0.465 366 E N 2.412 122.721 120.200 0.183 0.000 2.417 366 E HA 0.098 4.448 4.350 -0.001 0.000 0.261 366 E C -1.919 174.775 176.600 0.156 0.000 1.000 366 E CA -1.409 55.101 56.400 0.183 0.000 0.919 366 E CB 0.749 30.597 29.700 0.247 0.000 0.955 366 E HN 0.092 nan 8.360 nan 0.000 0.455 367 P HA 0.144 nan 4.420 nan 0.000 0.276 367 P C -0.693 176.652 177.300 0.074 0.000 1.243 367 P CA 0.281 63.439 63.100 0.095 0.000 0.768 367 P CB 0.585 32.349 31.700 0.108 0.000 0.856 368 I N 5.918 126.447 120.570 -0.068 0.000 2.474 368 I HA 0.268 4.437 4.170 -0.001 0.000 0.294 368 I C -1.882 173.953 176.117 -0.470 0.000 1.005 368 I CA -2.711 58.471 61.300 -0.198 0.000 1.113 368 I CB 2.774 40.715 38.000 -0.098 0.000 1.289 368 I HN 0.165 nan 8.210 nan 0.000 0.436 369 P HA 0.055 nan 4.420 nan 0.000 0.230 369 P C 0.846 177.680 177.300 -0.777 0.000 1.791 369 P CA -0.186 62.314 63.100 -1.000 0.000 1.020 369 P CB -0.355 30.353 31.700 -1.653 0.000 1.977 370 T N -1.808 112.423 114.554 -0.538 0.000 3.025 370 T HA -0.063 4.286 4.350 -0.001 0.000 0.270 370 T C 1.164 175.621 174.700 -0.406 0.000 1.126 370 T CA 0.954 62.832 62.100 -0.370 0.000 1.105 370 T CB -0.349 68.370 68.868 -0.248 0.000 0.884 370 T HN 0.235 nan 8.240 nan 0.000 0.522 371 K N 0.214 120.282 120.400 -0.553 0.000 2.478 371 K HA 0.429 4.748 4.320 -0.001 0.000 0.205 371 K C 1.196 177.479 176.600 -0.529 0.000 1.033 371 K CA 0.152 56.167 56.287 -0.452 0.000 1.091 371 K CB 0.785 33.076 32.500 -0.348 0.000 0.844 371 K HN 0.389 nan 8.250 nan 0.000 0.507 372 G N 1.649 109.852 108.800 -0.995 0.000 2.176 372 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 372 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 372 G C -0.265 174.400 174.900 -0.391 0.000 0.979 372 G CA 0.869 45.274 45.100 -1.157 0.000 0.641 372 G HN 0.435 nan 8.290 nan 0.000 0.530 373 Y N -2.335 117.663 120.300 -0.504 0.000 2.725 373 Y HA 0.807 5.356 4.550 -0.001 0.000 0.333 373 Y C -0.957 174.773 175.900 -0.283 0.000 1.242 373 Y CA -1.906 56.077 58.100 -0.195 0.000 1.059 373 Y CB 0.942 39.373 38.460 -0.049 0.000 1.306 373 Y HN 0.277 nan 8.280 nan 0.000 0.454 374 L N 1.397 122.669 121.223 0.082 0.000 2.409 374 L HA 0.806 5.145 4.340 -0.001 0.000 0.255 374 L C -0.668 176.282 176.870 0.132 0.000 1.027 374 L CA -0.839 53.963 54.840 -0.064 0.000 0.834 374 L CB 2.977 44.961 42.059 -0.125 0.000 1.426 374 L HN 1.039 nan 8.230 nan 0.000 0.411 375 T N -4.671 109.905 114.554 0.037 0.000 2.888 375 T HA 0.272 4.621 4.350 -0.001 0.000 0.288 375 T C 0.905 175.561 174.700 -0.074 0.000 1.063 375 T CA 0.122 62.235 62.100 0.022 0.000 1.010 375 T CB 1.595 70.499 68.868 0.060 0.000 1.214 375 T HN 0.762 nan 8.240 nan 0.000 0.533 376 T N -0.879 113.605 114.554 -0.117 0.000 2.803 376 T HA -0.086 4.264 4.350 -0.001 0.000 0.269 376 T C 2.316 176.986 174.700 -0.049 0.000 1.052 376 T CA 1.238 63.213 62.100 -0.208 0.000 1.136 376 T CB -1.047 67.729 68.868 -0.153 0.000 0.864 376 T HN 0.914 nan 8.240 nan 0.000 0.467 377 A N 2.405 125.226 122.820 0.001 0.000 1.940 377 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 377 A C 2.197 179.801 177.584 0.033 0.000 1.176 377 A CA 1.717 53.776 52.037 0.036 0.000 0.631 377 A CB -0.789 18.227 19.000 0.027 0.000 0.814 377 A HN 0.513 nan 8.150 nan 0.000 0.446 378 D N -0.181 120.218 120.400 -0.001 0.000 2.263 378 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 378 D C 1.391 177.719 176.300 0.047 0.000 0.971 378 D CA 0.957 54.959 54.000 0.002 0.000 0.867 378 D CB -0.083 40.690 40.800 -0.045 0.000 0.929 378 D HN 0.503 nan 8.370 nan 0.000 0.492 379 L N 0.379 121.620 121.223 0.030 0.000 2.667 379 L HA 0.121 4.460 4.340 -0.001 0.000 0.232 379 L C 0.183 177.209 176.870 0.261 0.000 1.138 379 L CA -0.074 54.816 54.840 0.083 0.000 0.921 379 L CB 0.390 42.302 42.059 -0.245 0.000 1.180 379 L HN -0.337 nan 8.230 nan 0.000 0.487 380 D N 2.732 123.256 120.400 0.207 0.000 2.688 380 D HA 0.169 4.808 4.640 -0.001 0.000 0.228 380 D C 0.154 176.539 176.300 0.141 0.000 1.116 380 D CA 0.522 54.640 54.000 0.196 0.000 1.023 380 D CB 0.334 41.220 40.800 0.143 0.000 1.100 380 D HN 0.088 nan 8.370 nan 0.000 0.487 381 K N 0.747 121.246 120.400 0.166 0.000 2.477 381 K HA 0.449 4.768 4.320 -0.001 0.000 0.255 381 K C -2.780 173.875 176.600 0.092 0.000 0.952 381 K CA -2.015 54.342 56.287 0.117 0.000 0.826 381 K CB 1.976 34.551 32.500 0.126 0.000 1.331 381 K HN -0.141 nan 8.250 nan 0.000 0.437 382 P HA 0.017 nan 4.420 nan 0.000 0.266 382 P C 0.639 177.912 177.300 -0.045 0.000 1.195 382 P CA 0.975 64.074 63.100 -0.003 0.000 0.768 382 P CB 0.449 32.145 31.700 -0.006 0.000 0.838 383 G N 2.121 110.855 108.800 -0.110 0.000 2.583 383 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.292 383 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.292 383 G C 0.405 175.071 174.900 -0.389 0.000 1.203 383 G CA 0.057 45.011 45.100 -0.242 0.000 0.987 383 G HN 0.412 nan 8.290 nan 0.000 0.554 384 F N 3.072 122.891 119.950 -0.219 0.000 2.797 384 F HA 0.402 4.928 4.527 -0.001 0.000 0.302 384 F C 2.292 178.003 175.800 -0.147 0.000 1.130 384 F CA 1.294 59.074 58.000 -0.367 0.000 1.387 384 F CB 0.201 39.072 39.000 -0.214 0.000 1.107 384 F HN 1.575 nan 8.300 nan 0.000 0.577 385 G N 0.850 109.687 108.800 0.063 0.000 2.166 385 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 385 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 385 G C 0.185 175.124 174.900 0.064 0.000 0.986 385 G CA 0.051 45.215 45.100 0.107 0.000 0.683 385 G HN 0.301 nan 8.290 nan 0.000 0.527 386 L N 1.344 122.553 121.223 -0.023 0.000 2.275 386 L HA 0.512 4.851 4.340 -0.001 0.000 0.288 386 L C 0.248 177.222 176.870 0.173 0.000 1.046 386 L CA -0.492 54.269 54.840 -0.132 0.000 0.805 386 L CB 1.685 43.285 42.059 -0.765 0.000 1.193 386 L HN 0.054 nan 8.230 nan 0.000 0.426 387 T N 4.300 119.012 114.554 0.263 0.000 2.758 387 T HA 0.466 4.815 4.350 -0.001 0.000 0.285 387 T C 0.307 175.264 174.700 0.430 0.000 0.981 387 T CA -0.427 61.897 62.100 0.373 0.000 0.965 387 T CB 0.898 69.905 68.868 0.232 0.000 0.927 387 T HN 0.275 nan 8.240 nan 0.000 0.448 388 I N 3.854 124.618 120.570 0.323 0.000 2.683 388 I HA -0.004 4.165 4.170 -0.001 0.000 0.286 388 I C 1.117 177.263 176.117 0.049 0.000 1.175 388 I CA -0.257 61.101 61.300 0.097 0.000 1.429 388 I CB 0.309 38.149 38.000 -0.266 0.000 1.371 388 I HN 0.534 nan 8.210 nan 0.000 0.569 389 N N 9.283 127.987 118.700 0.007 0.000 2.438 389 N HA 0.048 4.787 4.740 -0.001 0.000 0.267 389 N C -1.770 173.717 175.510 -0.039 0.000 1.222 389 N CA -1.424 51.629 53.050 0.005 0.000 0.930 389 N CB 1.233 39.714 38.487 -0.009 0.000 1.083 389 N HN 0.268 nan 8.380 nan 0.000 0.476 390 P HA -0.118 nan 4.420 nan 0.000 0.218 390 P C 0.629 177.904 177.300 -0.042 0.000 1.146 390 P CA 1.248 64.330 63.100 -0.031 0.000 0.813 390 P CB 0.212 31.909 31.700 -0.004 0.000 0.778 391 A N -0.446 122.355 122.820 -0.030 0.000 2.119 391 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 391 A C 2.141 179.695 177.584 -0.050 0.000 1.153 391 A CA 1.442 53.460 52.037 -0.031 0.000 0.692 391 A CB -1.180 17.811 19.000 -0.015 0.000 0.799 391 A HN 0.205 nan 8.150 nan 0.000 0.458 392 A N -0.638 122.136 122.820 -0.075 0.000 2.169 392 A HA 0.047 4.367 4.320 -0.001 0.000 0.212 392 A C 1.992 179.495 177.584 -0.134 0.000 1.153 392 A CA 0.330 52.303 52.037 -0.105 0.000 0.756 392 A CB -0.300 18.613 19.000 -0.144 0.000 0.813 392 A HN 0.338 nan 8.150 nan 0.000 0.471 393 R N 0.113 120.530 120.500 -0.139 0.000 2.139 393 R HA -0.158 4.181 4.340 -0.001 0.000 0.243 393 R C 2.239 178.464 176.300 -0.125 0.000 1.145 393 R CA 1.382 57.379 56.100 -0.172 0.000 0.976 393 R CB -1.011 29.205 30.300 -0.141 0.000 0.866 393 R HN 0.524 nan 8.270 nan 0.000 0.449 394 A N 1.251 124.025 122.820 -0.077 0.000 2.019 394 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 394 A C 1.872 179.432 177.584 -0.039 0.000 1.164 394 A CA 1.412 53.422 52.037 -0.045 0.000 0.644 394 A CB -0.185 18.796 19.000 -0.031 0.000 0.805 394 A HN 0.258 nan 8.150 nan 0.000 0.449 395 K N -0.633 119.734 120.400 -0.056 0.000 2.400 395 K HA 0.252 4.571 4.320 -0.001 0.000 0.194 395 K C -0.286 176.296 176.600 -0.031 0.000 1.033 395 K CA -0.034 56.230 56.287 -0.039 0.000 1.021 395 K CB 0.055 32.526 32.500 -0.048 0.000 0.808 395 K HN 0.383 nan 8.250 nan 0.000 0.505 396 L N 2.678 123.855 121.223 -0.077 0.000 2.342 396 L HA 0.238 4.577 4.340 -0.001 0.000 0.285 396 L C -0.205 176.738 176.870 0.121 0.000 1.095 396 L CA -0.256 54.541 54.840 -0.072 0.000 0.843 396 L CB 0.200 42.005 42.059 -0.425 0.000 1.201 396 L HN 0.046 nan 8.230 nan 0.000 0.445 397 I N 5.840 126.551 120.570 0.235 0.000 2.337 397 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 397 I C -1.977 174.398 176.117 0.429 0.000 1.046 397 I CA -1.949 59.515 61.300 0.274 0.000 1.324 397 I CB 0.911 39.019 38.000 0.179 0.000 1.409 397 I HN 0.276 nan 8.210 nan 0.000 0.494 398 P HA -0.021 nan 4.420 nan 0.000 0.266 398 P C 0.549 177.955 177.300 0.177 0.000 1.195 398 P CA 0.019 63.242 63.100 0.206 0.000 0.768 398 P CB 0.598 32.405 31.700 0.179 0.000 0.838 399 S N 0.415 116.125 115.700 0.017 0.000 2.607 399 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 399 S C 1.053 175.548 174.600 -0.174 0.000 0.969 399 S CA 0.409 58.580 58.200 -0.048 0.000 0.927 399 S CB -0.790 62.414 63.200 0.007 0.000 0.772 399 S HN 0.288 nan 8.310 nan 0.000 0.533 400 D N 2.391 122.797 120.400 0.009 0.000 2.149 400 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 400 D C 1.640 177.945 176.300 0.009 0.000 1.001 400 D CA 1.858 55.905 54.000 0.078 0.000 0.849 400 D CB -0.762 40.088 40.800 0.083 0.000 0.939 400 D HN 0.856 nan 8.370 nan 0.000 0.449 401 Y N 0.249 120.527 120.300 -0.037 0.000 2.315 401 Y HA -0.066 4.485 4.550 0.002 0.000 0.288 401 Y C 1.888 177.716 175.900 -0.120 0.000 1.154 401 Y CA 0.704 58.775 58.100 -0.049 0.000 1.229 401 Y CB -0.848 37.591 38.460 -0.035 0.000 0.980 401 Y HN -0.033 nan 8.280 nan 0.000 0.540 402 L N -0.953 119.640 121.223 -1.051 0.000 2.465 402 L HA -0.062 4.277 4.340 -0.001 0.000 0.224 402 L C 0.749 177.217 176.870 -0.670 0.000 1.145 402 L CA 0.708 54.970 54.840 -0.963 0.000 0.834 402 L CB -0.376 40.980 42.059 -1.172 0.000 0.944 402 L HN 0.238 nan 8.230 nan 0.000 0.451 403 F N -1.446 118.451 119.950 -0.088 0.000 2.661 403 F HA 0.168 4.695 4.527 -0.000 0.000 0.306 403 F C 0.963 176.753 175.800 -0.016 0.000 1.094 403 F CA -0.475 57.498 58.000 -0.046 0.000 1.254 403 F CB 0.045 38.961 39.000 -0.140 0.000 1.040 403 F HN -0.233 nan 8.300 nan 0.000 0.562 404 K N 2.025 122.483 120.400 0.096 0.000 2.307 404 K HA 0.196 4.515 4.320 -0.001 0.000 0.240 404 K C -0.072 176.571 176.600 0.071 0.000 1.214 404 K CA -0.097 56.241 56.287 0.085 0.000 1.149 404 K CB 0.507 33.057 32.500 0.083 0.000 1.668 404 K HN 0.040 nan 8.250 nan 0.000 0.314 405 V N 4.173 124.134 119.914 0.079 0.000 2.555 405 V HA 0.145 4.264 4.120 -0.001 0.000 0.286 405 V C -1.615 174.504 176.094 0.042 0.000 1.044 405 V CA -1.475 60.862 62.300 0.062 0.000 1.026 405 V CB 0.444 32.312 31.823 0.076 0.000 0.981 405 V HN 0.518 nan 8.190 nan 0.000 0.480 406 P HA 0.215 nan 4.420 nan 0.000 0.269 406 P C -0.204 177.106 177.300 0.017 0.000 1.215 406 P CA -0.216 62.897 63.100 0.022 0.000 0.780 406 P CB 0.803 32.513 31.700 0.016 0.000 0.898 407 E N 0.000 120.208 120.200 0.013 0.000 2.725 407 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 407 E CA 0.000 56.405 56.400 0.009 0.000 0.976 407 E CB 0.000 29.704 29.700 0.007 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440