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 2cdb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG ADREIVNGKL DATA SEQUENCE XXXXXXXGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 K N 2.971 123.430 120.400 0.097 0.000 2.412 2 K HA 0.625 4.945 4.320 0.000 0.000 0.281 2 K C -1.030 175.710 176.600 0.232 0.000 1.027 2 K CA 0.487 56.874 56.287 0.167 0.000 0.989 2 K CB 0.676 33.330 32.500 0.258 0.000 0.935 2 K HN 0.639 nan 8.250 nan 0.000 0.475 3 A N 4.746 127.667 122.820 0.169 0.000 2.572 3 A HA 0.491 4.811 4.320 0.000 0.000 0.295 3 A C -1.047 176.620 177.584 0.139 0.000 1.072 3 A CA -0.902 51.251 52.037 0.194 0.000 0.691 3 A CB 0.896 19.951 19.000 0.090 0.000 1.291 3 A HN 0.713 nan 8.150 nan 0.000 0.404 4 I N 2.618 123.294 120.570 0.177 0.000 2.312 4 I HA 0.401 4.571 4.170 0.000 0.000 0.291 4 I C -0.242 175.927 176.117 0.086 0.000 1.031 4 I CA -0.189 61.174 61.300 0.105 0.000 1.293 4 I CB 0.592 38.666 38.000 0.125 0.000 1.403 4 I HN 0.616 nan 8.210 nan 0.000 0.484 5 I N 5.779 126.375 120.570 0.044 0.000 2.646 5 I HA 0.842 5.013 4.170 0.000 0.000 0.299 5 I C -0.493 175.665 176.117 0.069 0.000 1.036 5 I CA -0.839 60.508 61.300 0.078 0.000 1.074 5 I CB 2.127 40.119 38.000 -0.013 0.000 1.258 5 I HN 0.343 nan 8.210 nan 0.000 0.430 6 V N 2.075 122.057 119.914 0.112 0.000 3.074 6 V HA 0.658 4.778 4.120 0.000 0.000 0.314 6 V C -0.562 175.597 176.094 0.107 0.000 1.117 6 V CA -0.911 61.439 62.300 0.083 0.000 1.014 6 V CB 1.947 33.807 31.823 0.062 0.000 1.057 6 V HN 0.863 nan 8.190 nan 0.000 0.438 7 K N 2.354 122.798 120.400 0.073 0.000 2.842 7 K HA 0.427 4.747 4.320 0.000 0.000 0.176 7 K C -2.836 173.787 176.600 0.038 0.000 1.080 7 K CA -1.382 54.947 56.287 0.070 0.000 0.954 7 K CB 1.239 33.781 32.500 0.071 0.000 1.203 7 K HN 0.620 nan 8.250 nan 0.000 0.611 8 P HA 0.062 nan 4.420 nan 0.000 0.269 8 P C -1.905 175.401 177.300 0.009 0.000 1.215 8 P CA -0.783 62.327 63.100 0.016 0.000 0.780 8 P CB 0.418 32.126 31.700 0.013 0.000 0.898 9 P HA 0.065 nan 4.420 nan 0.000 0.249 9 P C 0.065 177.367 177.300 0.002 0.000 1.229 9 P CA 0.283 63.383 63.100 -0.001 0.000 0.788 9 P CB 0.157 31.852 31.700 -0.008 0.000 1.072 10 N N 1.121 119.825 118.700 0.007 0.000 2.441 10 N HA 0.202 4.942 4.740 0.000 0.000 0.251 10 N C 0.373 175.890 175.510 0.012 0.000 1.242 10 N CA 0.151 53.206 53.050 0.009 0.000 0.898 10 N CB 0.489 38.983 38.487 0.011 0.000 1.100 10 N HN 0.091 nan 8.380 nan 0.000 0.443 11 A N 0.610 123.436 122.820 0.010 0.000 2.366 11 A HA 0.669 4.989 4.320 0.000 0.000 0.249 11 A C 0.747 178.339 177.584 0.013 0.000 1.084 11 A CA 0.477 52.522 52.037 0.012 0.000 0.794 11 A CB -0.067 18.939 19.000 0.010 0.000 1.034 11 A HN 0.846 nan 8.150 nan 0.000 0.491 12 G N -1.985 106.824 108.800 0.015 0.000 2.402 12 G HA2 0.491 4.451 3.960 0.000 0.000 0.666 12 G HA3 0.491 4.451 3.960 0.000 0.000 0.666 12 G C -1.232 173.678 174.900 0.016 0.000 1.402 12 G CA -0.063 45.044 45.100 0.013 0.000 0.920 12 G HN 2.067 nan 8.290 nan 0.000 0.651 13 V N 1.069 120.990 119.914 0.010 0.000 2.932 13 V HA 0.869 4.989 4.120 0.000 0.000 0.307 13 V C -0.965 175.127 176.094 -0.003 0.000 1.147 13 V CA -0.527 61.780 62.300 0.012 0.000 0.951 13 V CB 2.125 33.960 31.823 0.019 0.000 1.031 13 V HN 1.086 nan 8.190 nan 0.000 0.426 14 Q N 3.837 123.629 119.800 -0.012 0.000 2.331 14 Q HA 0.664 5.004 4.340 0.000 0.000 0.272 14 Q C -1.637 174.344 176.000 -0.032 0.000 1.062 14 Q CA -0.800 54.984 55.803 -0.032 0.000 0.806 14 Q CB 2.975 31.677 28.738 -0.059 0.000 1.312 14 Q HN 0.577 nan 8.270 nan 0.000 0.431 15 V N 2.907 122.800 119.914 -0.035 0.000 2.328 15 V HA 0.505 4.626 4.120 0.000 0.000 0.278 15 V C -0.276 175.792 176.094 -0.043 0.000 1.021 15 V CA -0.312 61.968 62.300 -0.033 0.000 0.838 15 V CB 0.411 32.204 31.823 -0.049 0.000 0.999 15 V HN 0.746 nan 8.190 nan 0.000 0.447 16 K N 1.924 122.296 120.400 -0.047 0.000 2.548 16 K HA 0.594 4.914 4.320 0.000 0.000 0.282 16 K C -1.418 175.151 176.600 -0.051 0.000 1.006 16 K CA -0.989 55.261 56.287 -0.061 0.000 0.892 16 K CB 2.093 34.532 32.500 -0.101 0.000 1.499 16 K HN 0.375 nan 8.250 nan 0.000 0.433 17 D N 1.376 121.749 120.400 -0.045 0.000 2.348 17 D HA 0.287 4.927 4.640 0.000 0.000 0.253 17 D C -0.490 175.766 176.300 -0.073 0.000 1.161 17 D CA -0.276 53.705 54.000 -0.031 0.000 0.876 17 D CB 1.121 41.916 40.800 -0.009 0.000 1.160 17 D HN 0.548 nan 8.370 nan 0.000 0.459 18 V N 1.058 120.932 119.914 -0.067 0.000 2.960 18 V HA 0.498 4.618 4.120 0.000 0.000 0.315 18 V C -0.248 175.846 176.094 -0.000 0.000 1.087 18 V CA -1.165 61.090 62.300 -0.076 0.000 0.982 18 V CB 1.792 33.549 31.823 -0.110 0.000 1.039 18 V HN 0.454 nan 8.190 nan 0.000 0.437 19 D N 1.891 122.317 120.400 0.044 0.000 2.346 19 D HA 0.116 4.756 4.640 0.000 0.000 0.260 19 D C 1.367 177.689 176.300 0.037 0.000 1.252 19 D CA 0.509 54.537 54.000 0.047 0.000 0.895 19 D CB 1.199 42.033 40.800 0.058 0.000 1.097 19 D HN 0.841 nan 8.370 nan 0.000 0.489 20 E N 3.067 123.266 120.200 -0.001 0.000 2.171 20 E HA -0.284 4.066 4.350 0.000 0.000 0.197 20 E C 1.122 177.710 176.600 -0.019 0.000 0.997 20 E CA 1.070 57.433 56.400 -0.062 0.000 0.810 20 E CB -0.141 29.525 29.700 -0.057 0.000 0.738 20 E HN 0.435 nan 8.360 nan 0.000 0.467 21 K N 1.028 121.440 120.400 0.019 0.000 2.362 21 K HA -0.097 4.223 4.320 0.000 0.000 0.200 21 K C 2.044 178.636 176.600 -0.014 0.000 1.046 21 K CA 1.441 57.736 56.287 0.013 0.000 0.952 21 K CB -0.022 32.491 32.500 0.022 0.000 0.753 21 K HN 0.277 nan 8.250 nan 0.000 0.466 22 K N 0.430 120.823 120.400 -0.011 0.000 2.353 22 K HA 0.115 4.435 4.320 0.000 0.000 0.195 22 K C 0.175 176.717 176.600 -0.097 0.000 1.031 22 K CA -0.026 56.236 56.287 -0.042 0.000 1.079 22 K CB 0.214 32.709 32.500 -0.008 0.000 0.857 22 K HN -0.006 nan 8.250 nan 0.000 0.535 23 L N 2.737 123.911 121.223 -0.082 0.000 2.436 23 L HA 0.148 4.488 4.340 0.000 0.000 0.265 23 L C -0.230 176.540 176.870 -0.168 0.000 1.168 23 L CA -0.589 54.176 54.840 -0.126 0.000 0.815 23 L CB 0.405 42.402 42.059 -0.104 0.000 1.109 23 L HN 0.065 nan 8.230 nan 0.000 0.462 24 D N 1.150 121.415 120.400 -0.225 0.000 2.390 24 D HA 0.131 4.772 4.640 0.000 0.000 0.249 24 D C -0.042 175.909 176.300 -0.582 0.000 1.144 24 D CA 0.229 54.016 54.000 -0.356 0.000 0.880 24 D CB 1.437 42.054 40.800 -0.304 0.000 1.182 24 D HN 0.391 nan 8.370 nan 0.000 0.451 25 S N 1.925 117.304 115.700 -0.535 0.000 2.537 25 S HA 0.415 4.885 4.470 0.000 0.000 0.301 25 S C -0.339 173.959 174.600 -0.504 0.000 1.092 25 S CA -0.606 57.345 58.200 -0.416 0.000 1.048 25 S CB 0.583 63.702 63.200 -0.136 0.000 1.053 25 S HN 0.425 nan 8.310 nan 0.000 0.501 26 Y N 2.440 122.868 120.300 0.214 0.000 2.471 26 Y HA 0.496 5.046 4.550 0.000 0.000 0.249 26 Y C 1.271 177.264 175.900 0.155 0.000 1.116 26 Y CA -0.133 58.067 58.100 0.167 0.000 1.240 26 Y CB 1.053 39.627 38.460 0.190 0.000 1.251 26 Y HN 0.883 nan 8.280 nan 0.000 0.527 27 G N -0.039 108.896 108.800 0.226 0.000 2.348 27 G HA2 0.166 4.126 3.960 0.000 0.000 0.296 27 G HA3 0.166 4.126 3.960 0.000 0.000 0.296 27 G C -0.466 174.464 174.900 0.051 0.000 1.258 27 G CA -0.783 44.386 45.100 0.114 0.000 0.868 27 G HN -0.090 nan 8.290 nan 0.000 0.488 28 K N -0.732 119.601 120.400 -0.112 0.000 2.400 28 K HA 0.304 4.624 4.320 0.000 0.000 0.194 28 K C 0.548 177.030 176.600 -0.196 0.000 1.033 28 K CA 0.350 56.507 56.287 -0.217 0.000 1.021 28 K CB 0.281 32.478 32.500 -0.504 0.000 0.808 28 K HN 0.314 nan 8.250 nan 0.000 0.505 29 I N 2.328 122.736 120.570 -0.269 0.000 2.312 29 I HA 0.070 4.240 4.170 0.000 0.000 0.291 29 I C -0.002 175.848 176.117 -0.447 0.000 1.031 29 I CA -0.540 60.552 61.300 -0.346 0.000 1.293 29 I CB 0.922 38.684 38.000 -0.398 0.000 1.403 29 I HN -0.069 nan 8.210 nan 0.000 0.484 30 K N 7.550 127.574 120.400 -0.627 0.000 2.312 30 K HA 0.504 4.824 4.320 0.000 0.000 0.287 30 K C -1.002 175.183 176.600 -0.692 0.000 1.062 30 K CA -0.296 55.392 56.287 -0.998 0.000 0.934 30 K CB 0.613 32.483 32.500 -1.051 0.000 1.027 30 K HN 0.511 nan 8.250 nan 0.000 0.478 31 I N 4.439 124.543 120.570 -0.776 0.000 2.418 31 I HA 0.306 4.476 4.170 0.000 0.000 0.287 31 I C -0.166 175.638 176.117 -0.522 0.000 1.008 31 I CA -0.745 60.097 61.300 -0.763 0.000 1.104 31 I CB 1.802 39.008 38.000 -1.324 0.000 1.264 31 I HN 0.507 nan 8.210 nan 0.000 0.438 32 R N 4.617 124.932 120.500 -0.308 0.000 2.221 32 R HA 0.399 4.739 4.340 0.000 0.000 0.327 32 R C -0.617 175.624 176.300 -0.098 0.000 1.033 32 R CA -0.353 55.676 56.100 -0.118 0.000 0.887 32 R CB 0.841 31.086 30.300 -0.091 0.000 1.057 32 R HN 0.623 nan 8.270 nan 0.000 0.455 33 T N 5.505 120.021 114.554 -0.064 0.000 2.902 33 T HA 0.051 4.401 4.350 0.000 0.000 0.301 33 T C 1.070 175.716 174.700 -0.091 0.000 1.012 33 T CA 0.013 62.056 62.100 -0.094 0.000 1.151 33 T CB 0.896 69.478 68.868 -0.477 0.000 0.946 33 T HN 0.709 nan 8.240 nan 0.000 0.542 34 I N 1.681 122.241 120.570 -0.018 0.000 3.443 34 I HA 0.321 4.491 4.170 0.000 0.000 0.277 34 I C -0.660 175.405 176.117 -0.087 0.000 1.169 34 I CA -0.061 61.179 61.300 -0.099 0.000 1.419 34 I CB 0.674 38.515 38.000 -0.265 0.000 1.331 34 I HN 0.565 nan 8.210 nan 0.000 0.458 35 Y N 1.446 121.900 120.300 0.256 0.000 2.462 35 Y HA 0.467 5.017 4.550 0.000 0.000 0.346 35 Y C -0.419 175.635 175.900 0.257 0.000 0.976 35 Y CA -1.208 57.055 58.100 0.271 0.000 1.044 35 Y CB 1.326 39.888 38.460 0.170 0.000 1.230 35 Y HN -0.009 nan 8.280 nan 0.000 0.455 36 N N 0.479 119.463 118.700 0.473 0.000 2.362 36 N HA 0.555 5.296 4.740 0.000 0.000 0.299 36 N C -0.540 175.090 175.510 0.201 0.000 1.170 36 N CA -0.548 52.682 53.050 0.301 0.000 0.825 36 N CB 2.210 40.890 38.487 0.321 0.000 1.299 36 N HN 0.856 nan 8.380 nan 0.000 0.502 37 G N -0.039 108.822 108.800 0.100 0.000 2.454 37 G HA2 0.721 4.681 3.960 0.000 0.000 0.329 37 G HA3 0.721 4.681 3.960 0.000 0.000 0.329 37 G C -0.628 174.273 174.900 0.002 0.000 1.177 37 G CA -0.467 44.661 45.100 0.045 0.000 0.951 37 G HN 0.431 nan 8.290 nan 0.000 0.485 38 I N 0.330 120.912 120.570 0.019 0.000 2.474 38 I HA 0.466 4.636 4.170 0.000 0.000 0.294 38 I C 0.409 176.555 176.117 0.050 0.000 1.005 38 I CA -0.697 60.618 61.300 0.025 0.000 1.113 38 I CB 1.833 39.859 38.000 0.044 0.000 1.289 38 I HN 0.765 nan 8.210 nan 0.000 0.436 39 C N 1.761 121.115 119.300 0.089 0.000 3.307 39 C HA 0.702 5.162 4.460 0.000 0.000 0.350 39 C C 1.706 176.783 174.990 0.144 0.000 1.549 39 C CA -0.023 59.075 59.018 0.133 0.000 1.396 39 C CB 0.855 28.710 27.740 0.191 0.000 1.970 39 C HN 0.920 nan 8.230 nan 0.000 0.441 40 G N 0.390 109.277 108.800 0.144 0.000 2.475 40 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 40 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 40 G C 1.600 176.575 174.900 0.125 0.000 1.125 40 G CA 1.621 46.797 45.100 0.127 0.000 0.755 40 G HN 1.544 nan 8.290 nan 0.000 0.565 41 A N 1.141 124.053 122.820 0.153 0.000 1.902 41 A HA -0.078 4.242 4.320 0.000 0.000 0.217 41 A C 2.105 179.766 177.584 0.128 0.000 1.181 41 A CA 2.023 54.129 52.037 0.114 0.000 0.623 41 A CB -0.389 18.660 19.000 0.081 0.000 0.818 41 A HN 0.329 nan 8.150 nan 0.000 0.443 42 D N -0.497 120.017 120.400 0.189 0.000 2.097 42 D HA -0.140 4.500 4.640 0.000 0.000 0.195 42 D C 2.136 178.489 176.300 0.089 0.000 0.989 42 D CA 1.348 55.432 54.000 0.139 0.000 0.827 42 D CB -0.288 40.588 40.800 0.126 0.000 0.966 42 D HN 0.223 nan 8.370 nan 0.000 0.456 43 R N 1.091 121.641 120.500 0.084 0.000 2.091 43 R HA -0.086 4.254 4.340 0.000 0.000 0.238 43 R C 2.217 178.548 176.300 0.051 0.000 1.136 43 R CA 0.954 57.091 56.100 0.063 0.000 0.959 43 R CB -0.347 29.991 30.300 0.063 0.000 0.856 43 R HN 0.356 nan 8.270 nan 0.000 0.437 44 E N -0.289 119.942 120.200 0.051 0.000 2.077 44 E HA -0.159 4.191 4.350 0.000 0.000 0.193 44 E C 1.875 178.487 176.600 0.020 0.000 0.989 44 E CA 1.388 57.806 56.400 0.030 0.000 0.800 44 E CB -0.140 29.570 29.700 0.017 0.000 0.746 44 E HN 0.310 nan 8.360 nan 0.000 0.452 45 I N 0.440 121.027 120.570 0.027 0.000 2.353 45 I HA -0.205 3.965 4.170 0.000 0.000 0.248 45 I C 2.284 178.418 176.117 0.028 0.000 1.119 45 I CA 0.545 61.859 61.300 0.023 0.000 1.417 45 I CB -0.144 37.875 38.000 0.032 0.000 1.078 45 I HN -0.042 nan 8.210 nan 0.000 0.421 46 V N 1.148 121.084 119.914 0.036 0.000 2.469 46 V HA -0.245 3.875 4.120 0.000 0.000 0.251 46 V C 1.696 177.804 176.094 0.024 0.000 1.064 46 V CA 1.743 64.063 62.300 0.032 0.000 1.066 46 V CB -0.706 31.139 31.823 0.036 0.000 0.667 46 V HN 0.497 nan 8.190 nan 0.000 0.461 47 N N -0.045 118.669 118.700 0.023 0.000 2.322 47 N HA 0.107 4.847 4.740 0.000 0.000 0.194 47 N C 1.395 176.912 175.510 0.012 0.000 1.126 47 N CA 0.885 53.946 53.050 0.018 0.000 0.845 47 N CB 0.834 39.333 38.487 0.021 0.000 0.976 47 N HN 0.575 nan 8.380 nan 0.000 0.475 48 G N 1.752 110.559 108.800 0.011 0.000 2.221 48 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 48 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 48 G C 0.986 175.884 174.900 -0.003 0.000 1.041 48 G CA 0.231 45.334 45.100 0.004 0.000 0.807 48 G HN 0.278 nan 8.290 nan 0.000 0.502 49 K N -1.099 119.299 120.400 -0.004 0.000 2.352 49 K HA 0.320 4.640 4.320 0.000 0.000 0.194 49 K C 1.572 178.154 176.600 -0.030 0.000 1.038 49 K CA 0.041 56.321 56.287 -0.011 0.000 1.023 49 K CB 0.486 32.985 32.500 -0.002 0.000 0.840 49 K HN 0.475 nan 8.250 nan 0.000 0.519 59 K N 1.374 121.695 120.400 -0.131 0.000 2.143 59 K HA 0.436 4.756 4.320 0.000 0.000 0.272 59 K C -0.158 176.364 176.600 -0.129 0.000 1.001 59 K CA -0.425 55.740 56.287 -0.203 0.000 0.915 59 K CB 1.771 34.056 32.500 -0.359 0.000 1.047 59 K HN 0.067 nan 8.250 nan 0.000 0.458 60 D N 1.851 122.218 120.400 -0.055 0.000 2.348 60 D HA 0.040 4.680 4.640 0.000 0.000 0.211 60 D C 0.170 176.586 176.300 0.193 0.000 0.998 60 D CA 0.792 54.855 54.000 0.104 0.000 0.873 60 D CB 0.111 41.035 40.800 0.207 0.000 0.925 60 D HN 0.372 nan 8.370 nan 0.000 0.524 61 F N -0.905 119.028 119.950 -0.027 0.000 2.745 61 F HA 0.592 5.119 4.527 0.000 0.000 0.316 61 F C -1.884 173.895 175.800 -0.036 0.000 1.155 61 F CA -1.638 56.346 58.000 -0.027 0.000 0.937 61 F CB 1.253 40.239 39.000 -0.023 0.000 1.361 61 F HN -0.309 nan 8.300 nan 0.000 0.472 62 L N 2.095 123.376 121.223 0.096 0.000 2.385 62 L HA 0.731 5.071 4.340 0.000 0.000 0.273 62 L C -1.211 175.740 176.870 0.136 0.000 0.990 62 L CA -0.804 54.025 54.840 -0.018 0.000 0.821 62 L CB 2.072 44.116 42.059 -0.025 0.000 1.279 62 L HN 0.649 nan 8.230 nan 0.000 0.412 63 V N 5.479 125.436 119.914 0.071 0.000 2.529 63 V HA 0.069 4.189 4.120 0.000 0.000 0.292 63 V C 0.573 176.669 176.094 0.003 0.000 1.028 63 V CA -0.164 62.182 62.300 0.076 0.000 1.074 63 V CB 0.717 32.546 31.823 0.009 0.000 0.958 63 V HN 0.652 nan 8.190 nan 0.000 0.481 64 L N 4.736 125.987 121.223 0.045 0.000 2.464 64 L HA 0.736 5.076 4.340 0.000 0.000 0.264 64 L C 0.625 177.506 176.870 0.018 0.000 1.199 64 L CA 1.438 56.304 54.840 0.042 0.000 0.818 64 L CB 0.799 42.902 42.059 0.072 0.000 1.102 64 L HN 1.043 nan 8.230 nan 0.000 0.473 65 G N 2.530 111.357 108.800 0.045 0.000 3.233 65 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 65 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 65 G C -0.245 174.682 174.900 0.046 0.000 1.153 65 G CA -0.010 45.107 45.100 0.029 0.000 0.853 65 G HN 1.305 nan 8.290 nan 0.000 0.582 66 H N 0.085 119.236 119.070 0.135 0.000 3.058 66 H HA 0.312 4.869 4.556 0.000 0.000 0.266 66 H C 0.024 175.532 175.328 0.300 0.000 1.135 66 H CA 0.397 56.586 56.048 0.235 0.000 1.174 66 H CB 1.111 30.957 29.762 0.140 0.000 1.581 66 H HN 0.573 nan 8.280 nan 0.000 0.553 67 E N 1.570 121.707 120.200 -0.105 0.000 2.129 67 E HA 0.694 5.044 4.350 0.000 0.000 0.268 67 E C -1.032 175.609 176.600 0.068 0.000 0.900 67 E CA -0.827 55.577 56.400 0.007 0.000 0.755 67 E CB 2.215 31.863 29.700 -0.085 0.000 1.117 67 E HN 0.441 nan 8.360 nan 0.000 0.410 68 A N 3.667 126.528 122.820 0.070 0.000 2.547 68 A HA 0.652 4.973 4.320 0.000 0.000 0.297 68 A C -1.205 176.466 177.584 0.146 0.000 1.056 68 A CA -0.607 51.478 52.037 0.080 0.000 0.688 68 A CB 1.016 19.950 19.000 -0.110 0.000 1.282 68 A HN 0.576 nan 8.150 nan 0.000 0.400 69 I N 1.498 122.205 120.570 0.227 0.000 2.465 69 I HA 0.655 4.825 4.170 0.000 0.000 0.291 69 I C 0.648 176.892 176.117 0.212 0.000 1.014 69 I CA -0.353 61.085 61.300 0.230 0.000 1.093 69 I CB 2.414 40.574 38.000 0.267 0.000 1.267 69 I HN 0.817 nan 8.210 nan 0.000 0.431 70 G N 3.960 112.849 108.800 0.148 0.000 2.730 70 G HA2 0.640 4.601 3.960 0.000 0.000 0.289 70 G HA3 0.640 4.601 3.960 0.000 0.000 0.289 70 G C -1.819 173.048 174.900 -0.056 0.000 1.341 70 G CA -0.605 44.503 45.100 0.012 0.000 0.932 70 G HN 0.368 nan 8.290 nan 0.000 0.481 71 V N 0.302 120.151 119.914 -0.109 0.000 2.513 71 V HA 0.559 4.679 4.120 0.000 0.000 0.299 71 V C -0.164 175.834 176.094 -0.159 0.000 1.035 71 V CA -0.654 61.591 62.300 -0.091 0.000 0.889 71 V CB 1.628 33.416 31.823 -0.058 0.000 0.988 71 V HN 0.559 nan 8.190 nan 0.000 0.440 72 V N 7.381 127.224 119.914 -0.118 0.000 2.479 72 V HA 0.158 4.278 4.120 0.000 0.000 0.281 72 V C 1.301 177.317 176.094 -0.130 0.000 1.031 72 V CA 0.335 62.550 62.300 -0.143 0.000 1.038 72 V CB 0.808 32.611 31.823 -0.033 0.000 0.981 72 V HN 1.027 nan 8.190 nan 0.000 0.478 73 E N 2.920 123.003 120.200 -0.196 0.000 2.158 73 E HA 0.025 4.375 4.350 0.000 0.000 0.191 73 E C 0.259 176.787 176.600 -0.120 0.000 0.982 73 E CA 0.595 56.888 56.400 -0.179 0.000 0.823 73 E CB 0.460 29.999 29.700 -0.269 0.000 0.766 73 E HN 0.660 nan 8.360 nan 0.000 0.468 74 E N 0.517 120.658 120.200 -0.098 0.000 2.308 74 E HA 0.251 4.601 4.350 0.000 0.000 0.275 74 E C -1.133 175.488 176.600 0.035 0.000 0.890 74 E CA -0.344 56.036 56.400 -0.032 0.000 0.754 74 E CB 2.274 31.955 29.700 -0.032 0.000 1.207 74 E HN -0.136 nan 8.360 nan 0.000 0.426 75 S N 1.657 117.394 115.700 0.060 0.000 2.552 75 S HA 0.094 4.564 4.470 0.000 0.000 0.289 75 S C -0.485 174.237 174.600 0.203 0.000 1.304 75 S CA 0.242 58.509 58.200 0.112 0.000 1.063 75 S CB -0.028 63.208 63.200 0.059 0.000 0.848 75 S HN 0.436 nan 8.310 nan 0.000 0.499 76 Y N 2.689 123.062 120.300 0.121 0.000 2.307 76 Y HA 0.332 4.882 4.550 0.000 0.000 0.323 76 Y C 0.257 176.342 175.900 0.309 0.000 1.100 76 Y CA -0.374 57.835 58.100 0.181 0.000 1.140 76 Y CB 0.263 38.808 38.460 0.141 0.000 1.159 76 Y HN 0.953 nan 8.280 nan 0.000 0.436 77 H N 2.080 120.946 119.070 -0.341 0.000 1.452 77 H HA -0.311 4.245 4.556 0.000 0.000 0.090 77 H C 1.648 176.945 175.328 -0.053 0.000 0.989 77 H CA 2.590 58.500 56.048 -0.231 0.000 1.901 77 H CB -1.234 28.355 29.762 -0.288 0.000 2.257 77 H HN 0.823 nan 8.280 nan 0.000 0.961 78 G N -0.070 108.823 108.800 0.155 0.000 2.650 78 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 78 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 78 G C -0.156 174.599 174.900 -0.241 0.000 1.136 78 G CA 0.373 45.418 45.100 -0.092 0.000 0.789 78 G HN 0.173 nan 8.290 nan 0.000 0.536 79 F N 1.169 121.160 119.950 0.069 0.000 2.408 79 F HA 0.534 5.061 4.527 0.000 0.000 0.344 79 F C 0.416 176.239 175.800 0.039 0.000 1.112 79 F CA -0.649 57.383 58.000 0.053 0.000 1.096 79 F CB 2.045 41.088 39.000 0.073 0.000 1.129 79 F HN -0.209 nan 8.300 nan 0.000 0.486 80 S N 1.875 117.663 115.700 0.147 0.000 2.549 80 S HA 0.241 4.711 4.470 0.000 0.000 0.297 80 S C -0.595 174.049 174.600 0.072 0.000 1.115 80 S CA -0.909 57.339 58.200 0.079 0.000 1.059 80 S CB 1.541 64.755 63.200 0.025 0.000 1.046 80 S HN 0.646 nan 8.310 nan 0.000 0.506 81 Q N 0.628 120.452 119.800 0.041 0.000 2.304 81 Q HA 0.217 4.557 4.340 0.000 0.000 0.315 81 Q C 1.178 177.182 176.000 0.006 0.000 1.075 81 Q CA 1.422 57.231 55.803 0.009 0.000 0.988 81 Q CB -0.223 28.512 28.738 -0.005 0.000 1.146 81 Q HN 1.116 nan 8.270 nan 0.000 0.383 82 G N 3.491 112.288 108.800 -0.004 0.000 2.234 82 G HA2 -0.217 3.744 3.960 0.000 0.000 0.235 82 G HA3 -0.217 3.744 3.960 0.000 0.000 0.235 82 G C -0.400 174.510 174.900 0.016 0.000 0.997 82 G CA 0.034 45.133 45.100 -0.001 0.000 0.623 82 G HN 0.712 nan 8.290 nan 0.000 0.514 83 D N 0.856 121.278 120.400 0.037 0.000 2.443 83 D HA 0.436 5.077 4.640 0.000 0.000 0.239 83 D C 1.019 177.356 176.300 0.062 0.000 1.136 83 D CA 0.255 54.293 54.000 0.064 0.000 0.879 83 D CB 0.696 41.569 40.800 0.122 0.000 1.195 83 D HN 0.365 nan 8.370 nan 0.000 0.443 84 L N 1.916 123.182 121.223 0.071 0.000 2.307 84 L HA 0.497 4.837 4.340 0.000 0.000 0.282 84 L C 0.126 177.059 176.870 0.105 0.000 1.051 84 L CA -0.826 54.059 54.840 0.074 0.000 0.804 84 L CB 1.209 43.319 42.059 0.086 0.000 1.197 84 L HN 0.160 nan 8.230 nan 0.000 0.431 85 V N 1.373 121.341 119.914 0.089 0.000 3.078 85 V HA 0.675 4.795 4.120 0.000 0.000 0.311 85 V C -0.708 175.458 176.094 0.119 0.000 1.138 85 V CA -0.860 61.507 62.300 0.110 0.000 1.007 85 V CB 2.140 33.995 31.823 0.053 0.000 1.045 85 V HN 0.859 nan 8.190 nan 0.000 0.432 86 M N 4.440 124.121 119.600 0.134 0.000 2.326 86 M HA 0.691 5.171 4.480 0.000 0.000 0.306 86 M C -2.992 173.344 176.300 0.060 0.000 1.054 86 M CA -1.907 53.476 55.300 0.138 0.000 0.922 86 M CB 2.940 35.671 32.600 0.219 0.000 1.632 86 M HN 0.633 nan 8.290 nan 0.000 0.436 87 P HA 0.191 nan 4.420 nan 0.000 0.284 87 P C -0.912 176.279 177.300 -0.181 0.000 1.253 87 P CA -0.345 62.657 63.100 -0.164 0.000 0.800 87 P CB 1.179 32.495 31.700 -0.640 0.000 0.961 88 V N 4.494 124.255 119.914 -0.254 0.000 2.572 88 V HA -0.005 4.115 4.120 0.000 0.000 0.291 88 V C 2.020 178.093 176.094 -0.036 0.000 1.039 88 V CA 0.022 62.085 62.300 -0.396 0.000 1.055 88 V CB 0.095 31.694 31.823 -0.374 0.000 0.969 88 V HN 0.680 nan 8.190 nan 0.000 0.482 89 N N 5.123 123.912 118.700 0.149 0.000 2.336 89 N HA -0.068 4.672 4.740 0.000 0.000 0.177 89 N C 0.972 176.518 175.510 0.060 0.000 1.018 89 N CA 0.227 53.402 53.050 0.209 0.000 0.878 89 N CB 0.327 39.018 38.487 0.339 0.000 0.997 89 N HN 0.619 nan 8.380 nan 0.000 0.433 90 R N 0.834 121.363 120.500 0.049 0.000 2.254 90 R HA 0.300 4.640 4.340 0.000 0.000 0.318 90 R C -0.657 175.622 176.300 -0.036 0.000 1.031 90 R CA -0.410 55.691 56.100 0.001 0.000 0.905 90 R CB 0.889 31.145 30.300 -0.073 0.000 1.050 90 R HN 0.101 nan 8.270 nan 0.000 0.456 91 R N 2.078 122.551 120.500 -0.046 0.000 2.854 91 R HA 0.386 4.726 4.340 0.000 0.000 0.271 91 R C -0.118 176.216 176.300 0.057 0.000 0.994 91 R CA -0.950 55.096 56.100 -0.091 0.000 0.945 91 R CB 1.981 32.035 30.300 -0.410 0.000 1.194 91 R HN 0.769 nan 8.270 nan 0.000 0.476 92 G N -0.308 108.552 108.800 0.100 0.000 2.599 92 G HA2 0.168 4.128 3.960 0.000 0.000 0.264 92 G HA3 0.168 4.128 3.960 0.000 0.000 0.264 92 G C 0.916 175.899 174.900 0.138 0.000 1.200 92 G CA -0.582 44.606 45.100 0.148 0.000 0.896 92 G HN 0.882 nan 8.290 nan 0.000 0.536 93 C N -1.379 118.010 119.300 0.150 0.000 2.618 93 C HA 0.470 4.931 4.460 0.000 0.000 0.264 93 C C 2.157 177.194 174.990 0.078 0.000 1.334 93 C CA 0.221 59.303 59.018 0.106 0.000 1.731 93 C CB -0.944 26.865 27.740 0.114 0.000 1.852 93 C HN 1.888 nan 8.230 nan 0.000 0.566 94 G N 1.241 110.094 108.800 0.087 0.000 2.189 94 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 94 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 94 G C 0.516 175.451 174.900 0.059 0.000 0.975 94 G CA 0.983 46.126 45.100 0.072 0.000 0.644 94 G HN 0.645 nan 8.290 nan 0.000 0.537 95 I N -0.204 120.403 120.570 0.062 0.000 3.443 95 I HA 0.148 4.318 4.170 0.000 0.000 0.277 95 I C 2.014 178.163 176.117 0.055 0.000 1.169 95 I CA 0.526 61.857 61.300 0.051 0.000 1.419 95 I CB 0.007 38.034 38.000 0.046 0.000 1.331 95 I HN 0.494 nan 8.210 nan 0.000 0.458 96 C N 0.702 120.043 119.300 0.069 0.000 2.443 96 C HA 0.378 4.838 4.460 0.000 0.000 0.369 96 C C 1.880 176.911 174.990 0.067 0.000 1.241 96 C CA -0.588 58.471 59.018 0.069 0.000 2.413 96 C CB 1.452 29.244 27.740 0.086 0.000 2.451 96 C HN 0.376 nan 8.230 nan 0.000 0.595 97 R N 0.798 121.332 120.500 0.058 0.000 2.148 97 R HA -0.063 4.278 4.340 0.000 0.000 0.227 97 R C 2.035 178.368 176.300 0.056 0.000 1.103 97 R CA 1.398 57.527 56.100 0.048 0.000 0.983 97 R CB -0.195 30.126 30.300 0.035 0.000 0.874 97 R HN 0.744 nan 8.270 nan 0.000 0.451 98 N N 0.293 119.039 118.700 0.076 0.000 2.142 98 N HA -0.139 4.601 4.740 0.000 0.000 0.186 98 N C 1.759 177.333 175.510 0.106 0.000 1.023 98 N CA 1.200 54.308 53.050 0.097 0.000 0.852 98 N CB -0.249 38.328 38.487 0.151 0.000 0.998 98 N HN 0.224 nan 8.380 nan 0.000 0.424 99 C N 1.115 120.481 119.300 0.110 0.000 2.425 99 C HA 0.019 4.479 4.460 0.000 0.000 0.277 99 C C 2.797 177.842 174.990 0.092 0.000 1.280 99 C CA 0.212 59.297 59.018 0.110 0.000 1.744 99 C CB -1.173 26.639 27.740 0.120 0.000 1.989 99 C HN 0.405 nan 8.230 nan 0.000 0.491 100 L N 1.028 122.295 121.223 0.074 0.000 2.275 100 L HA -0.056 4.284 4.340 0.000 0.000 0.215 100 L C 2.138 179.035 176.870 0.044 0.000 1.119 100 L CA 1.123 55.997 54.840 0.057 0.000 0.790 100 L CB -0.448 41.639 42.059 0.047 0.000 0.919 100 L HN 0.411 nan 8.230 nan 0.000 0.443 101 V N -3.281 116.660 119.914 0.045 0.000 3.577 101 V HA 0.453 4.573 4.120 0.000 0.000 0.294 101 V C 1.171 177.287 176.094 0.037 0.000 1.317 101 V CA 0.326 62.645 62.300 0.032 0.000 1.169 101 V CB -0.498 31.338 31.823 0.022 0.000 1.011 101 V HN 0.463 nan 8.190 nan 0.000 0.426 102 G N 1.180 110.012 108.800 0.054 0.000 2.137 102 G HA2 -0.208 3.753 3.960 0.000 0.000 0.237 102 G HA3 -0.208 3.753 3.960 0.000 0.000 0.237 102 G C 0.189 175.144 174.900 0.093 0.000 1.002 102 G CA 0.172 45.308 45.100 0.060 0.000 0.702 102 G HN 0.506 nan 8.290 nan 0.000 0.515 103 R N -0.173 120.396 120.500 0.115 0.000 2.835 103 R HA 0.269 4.609 4.340 0.000 0.000 0.290 103 R C -1.820 174.579 176.300 0.164 0.000 1.410 103 R CA -1.387 54.812 56.100 0.165 0.000 1.590 103 R CB 1.067 31.484 30.300 0.194 0.000 1.288 103 R HN 0.270 nan 8.270 nan 0.000 0.637 104 P HA -0.117 nan 4.420 nan 0.000 0.234 104 P C 0.447 177.663 177.300 -0.139 0.000 1.167 104 P CA 0.797 63.908 63.100 0.019 0.000 0.763 104 P CB 0.293 32.000 31.700 0.012 0.000 0.835 105 D N -0.409 119.948 120.400 -0.072 0.000 2.263 105 D HA -0.174 4.466 4.640 0.000 0.000 0.208 105 D C 0.891 176.951 176.300 -0.400 0.000 0.971 105 D CA 0.871 54.727 54.000 -0.240 0.000 0.867 105 D CB -1.060 39.653 40.800 -0.145 0.000 0.929 105 D HN 0.245 nan 8.370 nan 0.000 0.492 106 F N 0.663 120.596 119.950 -0.029 0.000 2.708 106 F HA 0.202 4.729 4.527 0.000 0.000 0.300 106 F C 0.815 176.632 175.800 0.028 0.000 1.118 106 F CA -1.102 56.901 58.000 0.006 0.000 1.307 106 F CB 0.171 39.188 39.000 0.028 0.000 0.986 106 F HN -0.068 nan 8.300 nan 0.000 0.522 107 C N 1.679 121.052 119.300 0.123 0.000 2.465 107 C HA -0.069 4.392 4.460 0.000 0.000 0.402 107 C C 1.775 176.874 174.990 0.182 0.000 1.448 107 C CA 0.436 59.557 59.018 0.172 0.000 1.589 107 C CB -0.219 27.676 27.740 0.259 0.000 2.535 107 C HN 0.701 nan 8.230 nan 0.000 0.600 108 E N 1.495 121.789 120.200 0.157 0.000 2.447 108 E HA -0.037 4.313 4.350 0.000 0.000 0.195 108 E C 1.856 178.520 176.600 0.107 0.000 1.028 108 E CA 1.127 57.602 56.400 0.125 0.000 0.876 108 E CB 0.264 30.025 29.700 0.101 0.000 0.885 108 E HN 0.984 nan 8.360 nan 0.000 0.500 109 T N -3.818 110.807 114.554 0.117 0.000 3.015 109 T HA 0.226 4.576 4.350 0.000 0.000 0.250 109 T C 1.690 176.429 174.700 0.065 0.000 1.057 109 T CA 0.483 62.630 62.100 0.078 0.000 1.066 109 T CB 0.630 69.537 68.868 0.064 0.000 0.959 109 T HN 0.175 nan 8.240 nan 0.000 0.488 110 G N 1.771 110.649 108.800 0.129 0.000 2.162 110 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 110 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 110 G C 0.475 175.221 174.900 -0.257 0.000 0.976 110 G CA 0.311 45.434 45.100 0.038 0.000 0.655 110 G HN 0.543 nan 8.290 nan 0.000 0.533 111 E N 0.146 120.290 120.200 -0.094 0.000 2.368 111 E HA 0.245 4.595 4.350 0.000 0.000 0.188 111 E C 1.031 177.571 176.600 -0.099 0.000 1.061 111 E CA -0.319 56.002 56.400 -0.131 0.000 0.933 111 E CB -0.435 29.242 29.700 -0.040 0.000 1.091 111 E HN 0.708 nan 8.360 nan 0.000 0.458 112 F N -0.209 119.767 119.950 0.043 0.000 2.440 112 F HA 0.563 5.090 4.527 0.000 0.000 0.323 112 F C 1.011 176.826 175.800 0.025 0.000 1.192 112 F CA -1.079 56.936 58.000 0.025 0.000 1.252 112 F CB 0.308 39.324 39.000 0.027 0.000 1.214 112 F HN -0.164 nan 8.300 nan 0.000 0.578 113 G N -0.026 108.899 108.800 0.210 0.000 2.417 113 G HA2 0.539 4.499 3.960 0.000 0.000 0.334 113 G HA3 0.539 4.499 3.960 0.000 0.000 0.334 113 G C -1.586 173.435 174.900 0.201 0.000 1.150 113 G CA -0.867 44.280 45.100 0.078 0.000 0.923 113 G HN 0.726 nan 8.290 nan 0.000 0.485 114 E N 0.419 120.698 120.200 0.132 0.000 2.255 114 E HA 0.438 4.788 4.350 0.000 0.000 0.256 114 E C -0.078 176.508 176.600 -0.023 0.000 0.887 114 E CA -0.700 55.754 56.400 0.090 0.000 0.782 114 E CB 2.029 31.821 29.700 0.155 0.000 1.214 114 E HN 0.704 nan 8.360 nan 0.000 0.417 115 A N 1.862 124.622 122.820 -0.100 0.000 2.584 115 A HA 0.301 4.621 4.320 0.000 0.000 0.239 115 A C 1.387 178.889 177.584 -0.137 0.000 1.043 115 A CA 1.231 53.117 52.037 -0.251 0.000 0.756 115 A CB -0.421 18.310 19.000 -0.448 0.000 0.963 115 A HN 0.964 nan 8.150 nan 0.000 0.511 116 G N 1.303 110.001 108.800 -0.171 0.000 2.189 116 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 116 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 116 G C 0.554 175.461 174.900 0.013 0.000 0.975 116 G CA 0.942 46.008 45.100 -0.056 0.000 0.644 116 G HN 0.917 nan 8.290 nan 0.000 0.537 117 I N -2.579 117.991 120.570 -0.000 0.000 4.193 117 I HA 0.275 4.446 4.170 0.000 0.000 0.287 117 I C 0.449 176.611 176.117 0.075 0.000 1.175 117 I CA 0.061 61.375 61.300 0.024 0.000 1.320 117 I CB 0.800 38.797 38.000 -0.005 0.000 1.523 117 I HN 0.144 nan 8.210 nan 0.000 0.450 118 H N 1.512 120.538 119.070 -0.073 0.000 3.149 118 H HA 0.340 4.896 4.556 0.000 0.000 0.334 118 H C -0.166 175.104 175.328 -0.095 0.000 1.000 118 H CA -1.000 54.995 56.048 -0.089 0.000 1.415 118 H CB 1.024 30.725 29.762 -0.101 0.000 1.819 118 H HN 0.093 nan 8.280 nan 0.000 0.486 119 K N 2.313 122.458 120.400 -0.425 0.000 3.571 119 K HA -0.213 4.108 4.320 0.000 0.000 0.275 119 K C -0.334 176.146 176.600 -0.200 0.000 1.034 119 K CA 1.624 57.680 56.287 -0.385 0.000 1.116 119 K CB -0.811 31.388 32.500 -0.502 0.000 1.386 119 K HN 0.526 nan 8.250 nan 0.000 0.466 120 M N 1.675 121.181 119.600 -0.156 0.000 2.259 120 M HA 0.195 4.675 4.480 0.000 0.000 0.304 120 M C -1.098 175.128 176.300 -0.123 0.000 1.019 120 M CA -0.684 54.555 55.300 -0.101 0.000 0.922 120 M CB 1.833 34.331 32.600 -0.170 0.000 1.600 120 M HN -0.058 nan 8.290 nan 0.000 0.433 121 D N 2.614 122.964 120.400 -0.084 0.000 2.493 121 D HA 0.131 4.771 4.640 0.000 0.000 0.240 121 D C 0.413 176.513 176.300 -0.333 0.000 1.142 121 D CA 0.689 54.595 54.000 -0.157 0.000 0.872 121 D CB 1.097 41.811 40.800 -0.143 0.000 1.173 121 D HN 0.772 nan 8.370 nan 0.000 0.467 122 G N 0.614 109.171 108.800 -0.405 0.000 2.531 122 G HA2 0.265 4.225 3.960 0.000 0.000 0.253 122 G HA3 0.265 4.225 3.960 0.000 0.000 0.253 122 G C 0.020 174.403 174.900 -0.862 0.000 1.439 122 G CA -0.362 44.287 45.100 -0.751 0.000 1.056 122 G HN 0.432 nan 8.290 nan 0.000 0.555 123 F N -1.017 118.775 119.950 -0.264 0.000 2.688 123 F HA 0.402 4.929 4.527 0.000 0.000 0.310 123 F C 1.369 177.022 175.800 -0.244 0.000 1.098 123 F CA -0.229 57.485 58.000 -0.478 0.000 1.228 123 F CB 0.314 38.858 39.000 -0.762 0.000 1.042 123 F HN -0.018 nan 8.300 nan 0.000 0.557 124 M N 3.003 122.630 119.600 0.045 0.000 3.596 124 M HA 0.248 4.728 4.480 0.000 0.000 0.219 124 M C -0.160 176.269 176.300 0.214 0.000 1.471 124 M CA 0.424 55.863 55.300 0.231 0.000 1.644 124 M CB -0.478 32.285 32.600 0.271 0.000 1.083 124 M HN 0.123 nan 8.290 nan 0.000 0.579 125 R N -1.453 118.952 120.500 -0.159 0.000 2.710 125 R HA 0.409 4.749 4.340 0.000 0.000 0.270 125 R C -0.304 175.530 176.300 -0.777 0.000 1.021 125 R CA -0.982 54.963 56.100 -0.257 0.000 0.889 125 R CB 1.096 31.315 30.300 -0.135 0.000 1.243 125 R HN 0.180 nan 8.270 nan 0.000 0.464 126 E N 0.915 120.784 120.200 -0.551 0.000 2.085 126 E HA -0.093 4.257 4.350 0.000 0.000 0.194 126 E C -0.141 176.374 176.600 -0.143 0.000 0.994 126 E CA 2.048 58.209 56.400 -0.399 0.000 0.801 126 E CB 0.047 29.761 29.700 0.024 0.000 0.743 126 E HN 0.547 nan 8.360 nan 0.000 0.453 127 W N -0.819 120.428 121.300 -0.088 0.000 3.066 127 W HA 0.433 5.093 4.660 0.000 0.000 0.330 127 W C -1.767 174.864 176.519 0.185 0.000 1.253 127 W CA -1.261 56.067 57.345 -0.028 0.000 1.187 127 W CB -0.197 29.171 29.460 -0.154 0.000 1.434 127 W HN -0.011 nan 8.180 nan 0.000 0.572 128 W N 0.489 121.926 121.300 0.228 0.000 3.042 128 W HA 0.744 5.404 4.660 0.000 0.000 0.342 128 W C -2.459 174.157 176.519 0.160 0.000 1.240 128 W CA -1.847 55.624 57.345 0.211 0.000 1.166 128 W CB 0.885 30.462 29.460 0.196 0.000 1.469 128 W HN 0.297 nan 8.180 nan 0.000 0.579 129 Y N 2.336 122.770 120.300 0.224 0.000 2.341 129 Y HA 0.414 4.965 4.550 0.000 0.000 0.337 129 Y C 0.071 176.062 175.900 0.151 0.000 1.014 129 Y CA 0.102 58.217 58.100 0.024 0.000 1.111 129 Y CB 1.378 39.866 38.460 0.046 0.000 1.194 129 Y HN 0.355 nan 8.280 nan 0.000 0.462 130 D N 0.918 121.395 120.400 0.128 0.000 2.559 130 D HA 0.119 4.759 4.640 0.000 0.000 0.250 130 D C -1.646 174.726 176.300 0.119 0.000 1.135 130 D CA -0.527 53.651 54.000 0.296 0.000 0.955 130 D CB 2.264 43.287 40.800 0.372 0.000 1.442 130 D HN 0.519 nan 8.370 nan 0.000 0.471 131 D N 0.569 121.098 120.400 0.216 0.000 2.177 131 D HA 0.190 4.830 4.640 0.000 0.000 0.247 131 D C -1.576 174.730 176.300 0.011 0.000 1.063 131 D CA -1.875 52.194 54.000 0.116 0.000 0.867 131 D CB 2.229 43.169 40.800 0.234 0.000 1.168 131 D HN 0.003 nan 8.370 nan 0.000 0.445 132 P HA -0.218 nan 4.420 nan 0.000 0.217 132 P C 1.207 178.511 177.300 0.006 0.000 1.148 132 P CA 1.492 64.545 63.100 -0.078 0.000 0.834 132 P CB 0.008 31.825 31.700 0.195 0.000 0.783 133 K N -0.755 119.588 120.400 -0.095 0.000 2.209 133 K HA -0.161 4.159 4.320 0.000 0.000 0.204 133 K C 1.029 177.406 176.600 -0.371 0.000 1.048 133 K CA 1.389 57.514 56.287 -0.269 0.000 0.940 133 K CB -0.740 31.497 32.500 -0.438 0.000 0.729 133 K HN 0.141 nan 8.250 nan 0.000 0.451 134 Y N 1.225 121.520 120.300 -0.007 0.000 2.524 134 Y HA 0.354 4.905 4.550 0.000 0.000 0.266 134 Y C 0.109 175.963 175.900 -0.077 0.000 1.180 134 Y CA -0.479 57.590 58.100 -0.051 0.000 1.244 134 Y CB 0.441 38.883 38.460 -0.030 0.000 1.125 134 Y HN -0.105 nan 8.280 nan 0.000 0.524 135 L N 0.660 121.914 121.223 0.052 0.000 2.307 135 L HA 0.512 4.852 4.340 0.000 0.000 0.284 135 L C -0.578 176.369 176.870 0.129 0.000 1.023 135 L CA -0.947 53.916 54.840 0.038 0.000 0.810 135 L CB 1.678 43.645 42.059 -0.153 0.000 1.231 135 L HN -0.273 nan 8.230 nan 0.000 0.423 136 V N 3.257 123.230 119.914 0.098 0.000 2.427 136 V HA 0.245 4.365 4.120 0.000 0.000 0.286 136 V C 0.123 176.328 176.094 0.184 0.000 1.034 136 V CA -0.908 61.472 62.300 0.132 0.000 0.893 136 V CB 1.571 33.474 31.823 0.134 0.000 0.982 136 V HN 0.638 nan 8.190 nan 0.000 0.452 137 K N 5.164 125.665 120.400 0.169 0.000 2.349 137 K HA 0.389 4.709 4.320 0.000 0.000 0.288 137 K C -0.634 176.025 176.600 0.099 0.000 1.058 137 K CA -0.092 56.278 56.287 0.139 0.000 0.953 137 K CB 0.521 33.047 32.500 0.044 0.000 0.997 137 K HN 0.424 nan 8.250 nan 0.000 0.477 138 I N 5.978 126.610 120.570 0.103 0.000 2.328 138 I HA 0.215 4.386 4.170 0.000 0.000 0.287 138 I C -2.183 173.970 176.117 0.061 0.000 1.012 138 I CA -2.953 58.398 61.300 0.084 0.000 1.195 138 I CB 0.811 38.874 38.000 0.106 0.000 1.350 138 I HN 0.294 nan 8.210 nan 0.000 0.464 139 P HA 0.098 nan 4.420 nan 0.000 0.265 139 P C 0.645 177.967 177.300 0.037 0.000 1.193 139 P CA -0.033 63.082 63.100 0.025 0.000 0.765 139 P CB 0.759 32.463 31.700 0.007 0.000 0.823 140 K N 1.301 121.723 120.400 0.036 0.000 2.211 140 K HA -0.139 4.181 4.320 0.000 0.000 0.204 140 K C 1.811 178.436 176.600 0.043 0.000 1.047 140 K CA 1.873 58.187 56.287 0.046 0.000 0.935 140 K CB -0.314 32.208 32.500 0.038 0.000 0.728 140 K HN 0.534 nan 8.250 nan 0.000 0.452 141 S N 0.950 116.667 115.700 0.029 0.000 2.515 141 S HA -0.069 4.401 4.470 0.000 0.000 0.231 141 S C 1.517 176.133 174.600 0.026 0.000 0.987 141 S CA 0.672 58.887 58.200 0.025 0.000 0.936 141 S CB -0.608 62.600 63.200 0.014 0.000 0.766 141 S HN 0.490 nan 8.310 nan 0.000 0.528 142 I N -1.864 118.723 120.570 0.028 0.000 3.856 142 I HA 0.448 4.618 4.170 0.000 0.000 0.330 142 I C 1.437 177.580 176.117 0.044 0.000 1.546 142 I CA -0.414 60.902 61.300 0.027 0.000 1.132 142 I CB 0.050 38.054 38.000 0.006 0.000 1.157 142 I HN 0.090 nan 8.210 nan 0.000 0.440 143 E N 2.731 122.971 120.200 0.068 0.000 2.130 143 E HA -0.303 4.048 4.350 0.000 0.000 0.196 143 E C 1.501 178.147 176.600 0.077 0.000 0.998 143 E CA 2.373 58.841 56.400 0.113 0.000 0.806 143 E CB 0.095 29.887 29.700 0.153 0.000 0.738 143 E HN 0.801 nan 8.360 nan 0.000 0.459 144 D N 0.744 121.164 120.400 0.033 0.000 2.117 144 D HA -0.196 4.445 4.640 0.000 0.000 0.198 144 D C 2.053 178.298 176.300 -0.090 0.000 0.982 144 D CA 1.604 55.577 54.000 -0.044 0.000 0.828 144 D CB -0.630 40.166 40.800 -0.006 0.000 0.967 144 D HN 0.604 nan 8.370 nan 0.000 0.464 145 I N -3.525 117.029 120.570 -0.028 0.000 4.018 145 I HA 0.485 4.656 4.170 0.000 0.000 0.337 145 I C 1.933 178.046 176.117 -0.007 0.000 1.327 145 I CA 0.004 61.295 61.300 -0.014 0.000 1.100 145 I CB 0.164 38.185 38.000 0.035 0.000 1.025 145 I HN -0.039 nan 8.210 nan 0.000 0.396 146 G N 1.978 110.778 108.800 0.001 0.000 2.462 146 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 146 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 146 G C 1.437 176.357 174.900 0.032 0.000 1.121 146 G CA 0.760 45.874 45.100 0.024 0.000 0.758 146 G HN 0.400 nan 8.290 nan 0.000 0.559 147 I N 0.650 121.231 120.570 0.018 0.000 2.399 147 I HA -0.106 4.064 4.170 0.000 0.000 0.254 147 I C 2.393 178.521 176.117 0.018 0.000 1.146 147 I CA 0.810 62.130 61.300 0.033 0.000 1.412 147 I CB -0.065 37.938 38.000 0.004 0.000 1.076 147 I HN 0.132 nan 8.210 nan 0.000 0.432 148 L N -0.136 121.088 121.223 0.002 0.000 2.549 148 L HA -0.081 4.259 4.340 0.000 0.000 0.229 148 L C 2.457 179.298 176.870 -0.048 0.000 1.158 148 L CA 0.725 55.564 54.840 -0.002 0.000 0.842 148 L CB -0.708 41.371 42.059 0.032 0.000 0.952 148 L HN 0.275 nan 8.230 nan 0.000 0.452 149 A N -0.551 122.234 122.820 -0.058 0.000 2.019 149 A HA -0.225 4.095 4.320 0.000 0.000 0.219 149 A C 2.311 179.691 177.584 -0.341 0.000 1.164 149 A CA 1.349 53.307 52.037 -0.133 0.000 0.644 149 A CB -0.310 18.672 19.000 -0.031 0.000 0.805 149 A HN 0.402 nan 8.150 nan 0.000 0.449 150 Q N 0.025 119.669 119.800 -0.260 0.000 1.994 150 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 150 Q C -0.726 175.103 176.000 -0.285 0.000 0.976 150 Q CA 1.973 57.527 55.803 -0.415 0.000 0.828 150 Q CB -1.096 27.657 28.738 0.026 0.000 0.894 150 Q HN 0.462 nan 8.270 nan 0.000 0.432 151 P HA -0.133 nan 4.420 nan 0.000 0.217 151 P C 1.656 178.899 177.300 -0.096 0.000 1.150 151 P CA 0.827 63.912 63.100 -0.024 0.000 0.832 151 P CB -0.261 31.460 31.700 0.035 0.000 0.787 152 L N 0.015 121.155 121.223 -0.139 0.000 2.131 152 L HA -0.025 4.315 4.340 0.000 0.000 0.210 152 L C 2.343 179.094 176.870 -0.198 0.000 1.092 152 L CA 1.685 56.432 54.840 -0.155 0.000 0.759 152 L CB -1.600 40.393 42.059 -0.110 0.000 0.903 152 L HN -0.106 nan 8.230 nan 0.000 0.435 153 A N -0.597 122.049 122.820 -0.291 0.000 1.908 153 A HA -0.245 4.075 4.320 0.000 0.000 0.218 153 A C 1.965 179.478 177.584 -0.118 0.000 1.181 153 A CA 1.959 53.846 52.037 -0.249 0.000 0.627 153 A CB -0.829 17.760 19.000 -0.685 0.000 0.818 153 A HN 0.543 nan 8.150 nan 0.000 0.445 154 D N -0.001 120.346 120.400 -0.088 0.000 2.149 154 D HA -0.140 4.500 4.640 0.000 0.000 0.198 154 D C 1.829 178.129 176.300 -0.000 0.000 0.990 154 D CA 1.340 55.365 54.000 0.041 0.000 0.839 154 D CB -0.341 40.596 40.800 0.228 0.000 0.948 154 D HN 0.572 nan 8.370 nan 0.000 0.460 155 I N 1.147 121.575 120.570 -0.238 0.000 2.286 155 I HA -0.168 4.002 4.170 0.000 0.000 0.245 155 I C 2.360 178.249 176.117 -0.380 0.000 1.104 155 I CA 0.709 61.621 61.300 -0.646 0.000 1.397 155 I CB -0.100 37.305 38.000 -0.992 0.000 1.072 155 I HN -0.126 nan 8.210 nan 0.000 0.417 156 E N 1.235 121.311 120.200 -0.205 0.000 2.049 156 E HA -0.298 4.052 4.350 0.000 0.000 0.198 156 E C 2.092 178.655 176.600 -0.061 0.000 1.007 156 E CA 1.242 57.622 56.400 -0.033 0.000 0.809 156 E CB -0.447 29.314 29.700 0.102 0.000 0.749 156 E HN 0.349 nan 8.360 nan 0.000 0.450 157 K N 1.112 121.324 120.400 -0.313 0.000 2.063 157 K HA -0.106 4.214 4.320 0.000 0.000 0.208 157 K C 2.225 178.756 176.600 -0.114 0.000 1.048 157 K CA 1.356 57.297 56.287 -0.577 0.000 0.928 157 K CB -0.152 31.879 32.500 -0.783 0.000 0.713 157 K HN -0.042 nan 8.250 nan 0.000 0.442 158 S N 1.286 116.979 115.700 -0.011 0.000 2.356 158 S HA -0.067 4.404 4.470 0.000 0.000 0.223 158 S C 2.092 176.798 174.600 0.177 0.000 1.032 158 S CA 1.367 59.663 58.200 0.161 0.000 1.005 158 S CB -0.197 63.214 63.200 0.352 0.000 0.867 158 S HN 0.305 nan 8.310 nan 0.000 0.449 159 I N 1.408 122.040 120.570 0.104 0.000 2.252 159 I HA -0.173 3.997 4.170 0.000 0.000 0.245 159 I C 2.692 178.894 176.117 0.142 0.000 1.102 159 I CA 1.222 62.588 61.300 0.111 0.000 1.385 159 I CB -0.465 37.486 38.000 -0.082 0.000 1.064 159 I HN 0.395 nan 8.210 nan 0.000 0.414 160 E N 1.412 121.688 120.200 0.127 0.000 2.097 160 E HA -0.329 4.021 4.350 0.000 0.000 0.196 160 E C 2.098 178.774 176.600 0.127 0.000 1.000 160 E CA 1.905 58.385 56.400 0.133 0.000 0.804 160 E CB -0.047 29.763 29.700 0.183 0.000 0.740 160 E HN 0.497 nan 8.360 nan 0.000 0.454 161 E N 0.093 120.376 120.200 0.138 0.000 2.072 161 E HA -0.168 4.182 4.350 0.000 0.000 0.191 161 E C 2.213 178.879 176.600 0.109 0.000 0.985 161 E CA 1.096 57.581 56.400 0.143 0.000 0.801 161 E CB -0.092 29.720 29.700 0.186 0.000 0.750 161 E HN 0.367 nan 8.360 nan 0.000 0.452 162 I N 0.965 121.615 120.570 0.133 0.000 2.208 162 I HA -0.307 3.864 4.170 0.000 0.000 0.245 162 I C 2.335 178.473 176.117 0.034 0.000 1.097 162 I CA 0.979 62.341 61.300 0.103 0.000 1.363 162 I CB -0.178 37.952 38.000 0.216 0.000 1.051 162 I HN 0.218 nan 8.210 nan 0.000 0.413 163 L N 0.097 121.381 121.223 0.101 0.000 2.141 163 L HA -0.195 4.145 4.340 0.000 0.000 0.209 163 L C 2.554 179.439 176.870 0.026 0.000 1.094 163 L CA 1.107 56.001 54.840 0.090 0.000 0.763 163 L CB -0.519 41.617 42.059 0.128 0.000 0.908 163 L HN 0.240 nan 8.230 nan 0.000 0.437 164 E N 0.405 120.624 120.200 0.031 0.000 2.047 164 E HA -0.169 4.181 4.350 0.000 0.000 0.191 164 E C 2.125 178.708 176.600 -0.028 0.000 0.987 164 E CA 1.304 57.711 56.400 0.011 0.000 0.799 164 E CB -0.134 29.583 29.700 0.027 0.000 0.752 164 E HN 0.147 nan 8.360 nan 0.000 0.449 165 V N 1.036 120.925 119.914 -0.041 0.000 2.407 165 V HA -0.234 3.886 4.120 0.000 0.000 0.248 165 V C 2.148 178.147 176.094 -0.158 0.000 1.055 165 V CA 1.865 64.119 62.300 -0.077 0.000 1.049 165 V CB -0.511 31.276 31.823 -0.061 0.000 0.662 165 V HN 0.354 nan 8.190 nan 0.000 0.455 166 Q N -0.313 119.331 119.800 -0.261 0.000 2.488 166 Q HA -0.098 4.242 4.340 0.000 0.000 0.211 166 Q C 2.067 177.930 176.000 -0.230 0.000 0.967 166 Q CA 0.661 56.184 55.803 -0.465 0.000 0.926 166 Q CB -0.301 27.801 28.738 -1.059 0.000 0.992 166 Q HN 0.616 nan 8.270 nan 0.000 0.506 167 K N 0.774 121.116 120.400 -0.097 0.000 2.360 167 K HA -0.144 4.176 4.320 0.000 0.000 0.201 167 K C 1.938 178.519 176.600 -0.031 0.000 1.046 167 K CA 0.832 57.104 56.287 -0.025 0.000 0.945 167 K CB -0.064 32.432 32.500 -0.007 0.000 0.750 167 K HN 0.240 nan 8.250 nan 0.000 0.464 168 R N 0.606 121.066 120.500 -0.067 0.000 2.193 168 R HA -0.056 4.284 4.340 0.000 0.000 0.229 168 R C 0.265 176.541 176.300 -0.039 0.000 1.110 168 R CA 0.752 56.821 56.100 -0.053 0.000 0.988 168 R CB -0.500 29.759 30.300 -0.069 0.000 0.871 168 R HN -0.118 nan 8.270 nan 0.000 0.458 169 V N 3.457 123.340 119.914 -0.052 0.000 2.455 169 V HA 0.105 4.225 4.120 0.000 0.000 0.273 169 V C -1.369 174.761 176.094 0.059 0.000 1.045 169 V CA -1.383 60.921 62.300 0.006 0.000 0.976 169 V CB 1.454 33.283 31.823 0.011 0.000 0.993 169 V HN 0.094 nan 8.190 nan 0.000 0.475 170 P HA -0.104 nan 4.420 nan 0.000 0.215 170 P C 0.098 177.448 177.300 0.084 0.000 1.157 170 P CA 1.172 64.306 63.100 0.058 0.000 0.874 170 P CB 0.176 31.904 31.700 0.047 0.000 0.790 171 V N -1.515 118.467 119.914 0.112 0.000 2.445 171 V HA 0.184 4.304 4.120 0.000 0.000 0.283 171 V C -0.644 175.579 176.094 0.215 0.000 1.014 171 V CA -0.528 61.850 62.300 0.130 0.000 0.852 171 V CB 1.458 33.329 31.823 0.080 0.000 1.021 171 V HN 0.096 nan 8.190 nan 0.000 0.435 172 W N 3.984 125.294 121.300 0.018 0.000 3.220 172 W HA 0.219 4.879 4.660 0.000 0.000 0.328 172 W C 1.348 177.882 176.519 0.025 0.000 1.205 172 W CA 0.211 57.569 57.345 0.022 0.000 1.773 172 W CB 0.451 29.928 29.460 0.028 0.000 1.086 172 W HN 0.630 nan 8.180 nan 0.000 0.622 173 T N -1.335 113.258 114.554 0.064 0.000 2.770 173 T HA 0.431 4.781 4.350 0.000 0.000 0.281 173 T C 0.476 175.126 174.700 -0.082 0.000 0.981 173 T CA -0.600 61.477 62.100 -0.038 0.000 0.955 173 T CB 1.085 69.965 68.868 0.020 0.000 1.060 173 T HN -0.130 nan 8.240 nan 0.000 0.531 174 c N 0.876 119.426 118.600 -0.082 0.000 2.547 174 c HA 0.440 5.011 4.570 0.000 0.000 0.411 174 c C 2.023 176.090 174.090 -0.039 0.000 1.424 174 c CA -0.115 56.167 56.329 -0.079 0.000 1.848 174 c CB 1.007 43.462 42.510 -0.092 0.000 2.062 174 c HN 1.063 nan 8.230 nan 0.000 0.504 175 D N 0.898 121.278 120.400 -0.034 0.000 2.263 175 D HA -0.156 4.484 4.640 0.000 0.000 0.208 175 D C 0.664 176.957 176.300 -0.011 0.000 0.971 175 D CA 1.474 55.463 54.000 -0.018 0.000 0.867 175 D CB -0.596 40.193 40.800 -0.018 0.000 0.929 175 D HN 0.751 nan 8.370 nan 0.000 0.492 176 D N -1.728 118.665 120.400 -0.013 0.000 2.368 176 D HA 0.227 4.867 4.640 0.000 0.000 0.218 176 D C 1.657 177.957 176.300 0.000 0.000 1.112 176 D CA 0.187 54.185 54.000 -0.004 0.000 0.834 176 D CB -0.099 40.699 40.800 -0.003 0.000 0.953 176 D HN 0.291 nan 8.370 nan 0.000 0.505 177 G N 0.190 108.988 108.800 -0.002 0.000 2.184 177 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 177 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 177 G C 0.590 175.494 174.900 0.007 0.000 0.975 177 G CA 0.897 46.001 45.100 0.007 0.000 0.642 177 G HN 0.829 nan 8.290 nan 0.000 0.536 178 T N -2.001 112.551 114.554 -0.003 0.000 2.880 178 T HA 0.714 5.064 4.350 0.000 0.000 0.279 178 T C 1.212 175.889 174.700 -0.038 0.000 0.990 178 T CA -0.352 61.747 62.100 -0.001 0.000 0.938 178 T CB 1.392 70.267 68.868 0.011 0.000 1.206 178 T HN 0.381 nan 8.240 nan 0.000 0.573 179 L N 1.207 122.410 121.223 -0.033 0.000 2.741 179 L HA 0.283 4.623 4.340 0.000 0.000 0.237 179 L C 1.503 178.321 176.870 -0.087 0.000 1.178 179 L CA -0.333 54.438 54.840 -0.115 0.000 0.973 179 L CB -0.541 41.472 42.059 -0.077 0.000 1.255 179 L HN 0.547 nan 8.230 nan 0.000 0.498 180 N N 0.792 119.469 118.700 -0.038 0.000 2.289 180 N HA -0.178 4.562 4.740 0.000 0.000 0.184 180 N C 1.930 177.418 175.510 -0.037 0.000 1.016 180 N CA 1.573 54.616 53.050 -0.012 0.000 0.872 180 N CB -0.308 38.180 38.487 0.002 0.000 0.973 180 N HN 0.567 nan 8.380 nan 0.000 0.433 181 c N 0.157 118.707 118.600 -0.082 0.000 2.539 181 c HA 0.284 4.854 4.570 0.000 0.000 0.268 181 c C 0.743 174.754 174.090 -0.131 0.000 1.395 181 c CA -0.753 55.521 56.329 -0.092 0.000 1.757 181 c CB -0.556 41.890 42.510 -0.106 0.000 1.851 181 c HN 0.002 nan 8.230 nan 0.000 0.545 182 R N 2.416 122.803 120.500 -0.189 0.000 2.390 182 R HA 0.428 4.768 4.340 0.000 0.000 0.291 182 R C -0.416 175.838 176.300 -0.077 0.000 1.070 182 R CA 0.305 56.260 56.100 -0.241 0.000 1.014 182 R CB 0.537 30.549 30.300 -0.481 0.000 1.007 182 R HN 0.588 nan 8.270 nan 0.000 0.466 183 K N 1.664 122.046 120.400 -0.029 0.000 2.244 183 K HA 0.449 4.769 4.320 0.000 0.000 0.260 183 K C -0.685 176.054 176.600 0.232 0.000 0.951 183 K CA -0.744 55.625 56.287 0.137 0.000 0.826 183 K CB 2.188 34.628 32.500 -0.100 0.000 1.108 183 K HN 0.180 nan 8.250 nan 0.000 0.433 184 V N 3.826 123.898 119.914 0.263 0.000 2.495 184 V HA 0.299 4.419 4.120 0.000 0.000 0.298 184 V C -0.881 175.262 176.094 0.082 0.000 1.031 184 V CA -1.022 61.286 62.300 0.013 0.000 0.871 184 V CB 1.578 33.104 31.823 -0.495 0.000 0.988 184 V HN 0.545 nan 8.190 nan 0.000 0.432 185 L N 6.507 127.574 121.223 -0.260 0.000 2.262 185 L HA 0.608 4.949 4.340 0.000 0.000 0.288 185 L C -0.427 176.272 176.870 -0.286 0.000 1.035 185 L CA 0.106 54.642 54.840 -0.508 0.000 0.820 185 L CB 1.447 42.821 42.059 -1.142 0.000 1.204 185 L HN 0.459 nan 8.230 nan 0.000 0.424 186 V N 6.375 126.198 119.914 -0.150 0.000 2.350 186 V HA 0.347 4.467 4.120 0.000 0.000 0.276 186 V C -0.153 175.884 176.094 -0.094 0.000 1.028 186 V CA -0.639 61.586 62.300 -0.126 0.000 0.860 186 V CB 1.492 33.298 31.823 -0.029 0.000 0.990 186 V HN 0.493 nan 8.190 nan 0.000 0.453 187 V N 4.772 124.618 119.914 -0.114 0.000 2.348 187 V HA 0.854 4.974 4.120 0.000 0.000 0.270 187 V C 0.671 176.755 176.094 -0.016 0.000 1.037 187 V CA 0.319 62.589 62.300 -0.050 0.000 0.872 187 V CB 0.442 32.222 31.823 -0.071 0.000 1.002 187 V HN 1.244 nan 8.190 nan 0.000 0.464 188 G N 3.712 112.523 108.800 0.020 0.000 2.906 188 G HA2 0.050 4.011 3.960 0.000 0.000 0.686 188 G HA3 0.050 4.011 3.960 0.000 0.000 0.686 188 G C -0.117 174.814 174.900 0.052 0.000 1.170 188 G CA -0.237 44.888 45.100 0.042 0.000 0.775 188 G HN 1.295 nan 8.290 nan 0.000 0.630 189 T N -0.299 114.295 114.554 0.067 0.000 3.393 189 T HA 0.635 4.985 4.350 0.000 0.000 0.298 189 T C 1.275 175.999 174.700 0.040 0.000 1.004 189 T CA 0.997 63.137 62.100 0.067 0.000 0.956 189 T CB 0.482 69.417 68.868 0.111 0.000 1.182 189 T HN 1.859 nan 8.240 nan 0.000 0.497 190 G N 2.482 111.309 108.800 0.045 0.000 2.525 190 G HA2 0.425 4.386 3.960 0.000 0.000 0.276 190 G HA3 0.425 4.386 3.960 0.000 0.000 0.276 190 G C -1.053 173.868 174.900 0.035 0.000 1.388 190 G CA -1.150 43.972 45.100 0.036 0.000 1.050 190 G HN 0.119 nan 8.290 nan 0.000 0.520 191 P HA -0.115 nan 4.420 nan 0.000 0.216 191 P C 1.938 179.261 177.300 0.038 0.000 1.150 191 P CA 0.923 64.043 63.100 0.033 0.000 0.843 191 P CB 0.106 31.834 31.700 0.047 0.000 0.787 192 I N -0.022 120.593 120.570 0.074 0.000 2.163 192 I HA -0.113 4.057 4.170 0.000 0.000 0.240 192 I C 2.670 178.859 176.117 0.120 0.000 1.081 192 I CA 1.973 63.319 61.300 0.077 0.000 1.353 192 I CB -2.191 35.911 38.000 0.170 0.000 1.054 192 I HN 0.018 nan 8.210 nan 0.000 0.407 193 G N 0.696 109.566 108.800 0.116 0.000 2.440 193 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 193 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 193 G C 1.868 176.820 174.900 0.087 0.000 1.154 193 G CA 1.022 46.190 45.100 0.113 0.000 0.767 193 G HN 0.267 nan 8.290 nan 0.000 0.552 194 V N 0.873 120.805 119.914 0.029 0.000 2.295 194 V HA -0.125 3.995 4.120 0.000 0.000 0.246 194 V C 2.932 178.978 176.094 -0.080 0.000 1.049 194 V CA 1.566 63.843 62.300 -0.038 0.000 1.024 194 V CB -0.412 31.377 31.823 -0.056 0.000 0.648 194 V HN 0.354 nan 8.190 nan 0.000 0.447 195 L N -1.594 119.596 121.223 -0.055 0.000 2.046 195 L HA -0.156 4.184 4.340 0.000 0.000 0.208 195 L C 2.382 179.178 176.870 -0.123 0.000 1.077 195 L CA 1.673 56.460 54.840 -0.089 0.000 0.747 195 L CB -0.615 41.397 42.059 -0.078 0.000 0.896 195 L HN 0.227 nan 8.230 nan 0.000 0.432 196 F N 0.148 120.024 119.950 -0.123 0.000 2.161 196 F HA -0.252 4.275 4.527 0.000 0.000 0.300 196 F C 2.629 178.439 175.800 0.017 0.000 1.089 196 F CA 1.799 59.744 58.000 -0.092 0.000 1.282 196 F CB -0.438 38.536 39.000 -0.043 0.000 1.010 196 F HN 0.007 nan 8.300 nan 0.000 0.485 197 T N 0.551 115.205 114.554 0.167 0.000 2.737 197 T HA -0.167 4.183 4.350 0.000 0.000 0.265 197 T C 2.125 176.761 174.700 -0.106 0.000 1.038 197 T CA 1.253 63.392 62.100 0.065 0.000 1.144 197 T CB -0.545 68.310 68.868 -0.023 0.000 0.866 197 T HN 0.129 nan 8.240 nan 0.000 0.434 198 L N 0.300 121.337 121.223 -0.310 0.000 2.013 198 L HA -0.121 4.219 4.340 0.000 0.000 0.212 198 L C 2.442 179.109 176.870 -0.337 0.000 1.073 198 L CA 1.003 55.465 54.840 -0.631 0.000 0.753 198 L CB -0.502 40.818 42.059 -1.232 0.000 0.890 198 L HN 0.214 nan 8.230 nan 0.000 0.432 199 L N -1.275 119.851 121.223 -0.161 0.000 2.072 199 L HA -0.140 4.200 4.340 0.000 0.000 0.205 199 L C 2.253 178.929 176.870 -0.324 0.000 1.079 199 L CA 1.662 56.361 54.840 -0.235 0.000 0.752 199 L CB -0.564 41.299 42.059 -0.327 0.000 0.906 199 L HN -0.006 nan 8.230 nan 0.000 0.436 200 F N -0.005 119.918 119.950 -0.044 0.000 2.171 200 F HA -0.161 4.366 4.527 0.000 0.000 0.300 200 F C 2.536 178.370 175.800 0.057 0.000 1.090 200 F CA 1.157 59.212 58.000 0.091 0.000 1.293 200 F CB -0.471 38.620 39.000 0.152 0.000 1.013 200 F HN 0.052 nan 8.300 nan 0.000 0.486 201 R N -0.446 120.145 120.500 0.152 0.000 2.092 201 R HA -0.068 4.272 4.340 0.000 0.000 0.231 201 R C 2.084 178.476 176.300 0.153 0.000 1.119 201 R CA 1.514 57.669 56.100 0.092 0.000 0.970 201 R CB -1.587 28.669 30.300 -0.072 0.000 0.864 201 R HN 0.227 nan 8.270 nan 0.000 0.440 202 T N 0.827 115.445 114.554 0.105 0.000 2.720 202 T HA -0.151 4.199 4.350 0.000 0.000 0.268 202 T C 1.301 176.094 174.700 0.156 0.000 1.037 202 T CA 1.306 63.479 62.100 0.122 0.000 1.144 202 T CB -0.257 68.608 68.868 -0.007 0.000 0.864 202 T HN 0.178 nan 8.240 nan 0.000 0.444 203 Y N 0.656 121.040 120.300 0.141 0.000 2.583 203 Y HA 0.307 4.857 4.550 0.000 0.000 0.293 203 Y C 2.132 178.122 175.900 0.150 0.000 1.157 203 Y CA -0.307 57.882 58.100 0.148 0.000 1.315 203 Y CB -0.666 37.897 38.460 0.171 0.000 1.021 203 Y HN 0.387 nan 8.280 nan 0.000 0.536 204 G N -0.536 108.436 108.800 0.288 0.000 2.175 204 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 204 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 204 G C -0.019 174.972 174.900 0.152 0.000 0.982 204 G CA -0.075 45.137 45.100 0.187 0.000 0.641 204 G HN 0.156 nan 8.290 nan 0.000 0.527 205 L N 1.341 122.691 121.223 0.211 0.000 2.452 205 L HA 0.430 4.771 4.340 0.000 0.000 0.267 205 L C 1.009 177.933 176.870 0.089 0.000 1.188 205 L CA 0.176 55.096 54.840 0.134 0.000 0.821 205 L CB 0.434 42.589 42.059 0.159 0.000 1.102 205 L HN 0.249 nan 8.230 nan 0.000 0.470 206 E N 0.751 120.989 120.200 0.063 0.000 2.338 206 E HA 0.350 4.701 4.350 0.000 0.000 0.272 206 E C -1.108 175.550 176.600 0.096 0.000 1.029 206 E CA -0.339 56.089 56.400 0.046 0.000 0.872 206 E CB 1.295 31.075 29.700 0.132 0.000 1.015 206 E HN 0.234 nan 8.360 nan 0.000 0.417 207 V N 3.935 123.823 119.914 -0.042 0.000 2.604 207 V HA 0.292 4.412 4.120 0.000 0.000 0.305 207 V C -0.726 175.332 176.094 -0.060 0.000 1.043 207 V CA -0.916 61.413 62.300 0.049 0.000 0.888 207 V CB 1.524 33.356 31.823 0.016 0.000 0.995 207 V HN 0.653 nan 8.190 nan 0.000 0.429 208 W N 4.944 126.277 121.300 0.055 0.000 2.417 208 W HA 0.575 5.235 4.660 0.000 0.000 0.315 208 W C -0.371 176.113 176.519 -0.058 0.000 1.045 208 W CA -0.691 56.674 57.345 0.033 0.000 1.221 208 W CB 1.885 31.392 29.460 0.077 0.000 1.309 208 W HN 0.401 nan 8.180 nan 0.000 0.453 209 M N 2.980 122.646 119.600 0.111 0.000 2.277 209 M HA 0.547 5.027 4.480 0.000 0.000 0.350 209 M C 0.125 176.333 176.300 -0.153 0.000 1.180 209 M CA -0.151 55.169 55.300 0.032 0.000 1.103 209 M CB 1.392 34.069 32.600 0.129 0.000 1.577 209 M HN 0.341 nan 8.290 nan 0.000 0.459 210 A N 3.087 125.825 122.820 -0.136 0.000 2.393 210 A HA 0.842 5.162 4.320 0.000 0.000 0.306 210 A C -1.079 176.422 177.584 -0.139 0.000 1.050 210 A CA -0.627 51.289 52.037 -0.202 0.000 0.724 210 A CB 1.349 20.413 19.000 0.107 0.000 1.248 210 A HN 0.780 nan 8.150 nan 0.000 0.424 211 N N 0.145 118.719 118.700 -0.210 0.000 2.823 211 N HA 0.289 5.029 4.740 0.000 0.000 0.251 211 N C -1.036 174.445 175.510 -0.048 0.000 1.392 211 N CA -0.588 52.451 53.050 -0.017 0.000 0.864 211 N CB 1.664 40.227 38.487 0.127 0.000 1.481 211 N HN 0.581 nan 8.380 nan 0.000 0.508 212 R N 1.667 122.162 120.500 -0.009 0.000 4.680 212 R HA 0.273 4.614 4.340 0.000 0.000 0.222 212 R C -0.148 176.149 176.300 -0.005 0.000 1.803 212 R CA -0.014 56.061 56.100 -0.042 0.000 1.560 212 R CB -0.437 29.849 30.300 -0.022 0.000 1.412 212 R HN 0.560 nan 8.270 nan 0.000 0.815 213 R N -1.925 118.593 120.500 0.030 0.000 2.979 213 R HA 0.208 4.548 4.340 0.000 0.000 0.286 213 R C -1.356 175.022 176.300 0.130 0.000 0.972 213 R CA -1.082 55.052 56.100 0.058 0.000 0.828 213 R CB 0.486 30.828 30.300 0.069 0.000 1.368 213 R HN -0.161 nan 8.270 nan 0.000 0.511 214 E N 0.816 121.050 120.200 0.056 0.000 2.345 214 E HA 0.345 4.695 4.350 0.000 0.000 0.259 214 E C -2.156 174.357 176.600 -0.145 0.000 1.117 214 E CA -1.869 54.518 56.400 -0.022 0.000 0.913 214 E CB 0.558 30.226 29.700 -0.054 0.000 1.057 214 E HN 0.347 nan 8.360 nan 0.000 0.432 215 P HA -0.003 nan 4.420 nan 0.000 0.269 215 P C -0.098 177.085 177.300 -0.194 0.000 1.209 215 P CA 0.078 62.905 63.100 -0.455 0.000 0.776 215 P CB 0.285 31.591 31.700 -0.656 0.000 0.876 216 T N -1.610 112.868 114.554 -0.126 0.000 2.726 216 T HA 0.038 4.388 4.350 0.000 0.000 0.294 216 T C 1.204 175.845 174.700 -0.098 0.000 1.013 216 T CA -0.325 61.727 62.100 -0.080 0.000 0.996 216 T CB 0.474 69.289 68.868 -0.088 0.000 1.016 216 T HN 0.497 nan 8.240 nan 0.000 0.529 217 E N -0.406 119.752 120.200 -0.070 0.000 2.077 217 E HA -0.129 4.221 4.350 0.000 0.000 0.193 217 E C 2.010 178.566 176.600 -0.075 0.000 0.989 217 E CA 1.067 57.427 56.400 -0.067 0.000 0.800 217 E CB -0.158 29.515 29.700 -0.045 0.000 0.746 217 E HN 0.539 nan 8.360 nan 0.000 0.452 218 V N 1.267 121.137 119.914 -0.074 0.000 2.358 218 V HA -0.240 3.880 4.120 0.000 0.000 0.246 218 V C 2.047 178.086 176.094 -0.091 0.000 1.047 218 V CA 2.169 64.424 62.300 -0.075 0.000 1.035 218 V CB -0.495 31.288 31.823 -0.068 0.000 0.658 218 V HN 0.275 nan 8.190 nan 0.000 0.452 219 E N -0.277 119.863 120.200 -0.100 0.000 2.110 219 E HA -0.293 4.057 4.350 0.000 0.000 0.193 219 E C 2.235 178.753 176.600 -0.137 0.000 0.988 219 E CA 1.312 57.648 56.400 -0.107 0.000 0.804 219 E CB -0.171 29.469 29.700 -0.101 0.000 0.745 219 E HN 0.508 nan 8.360 nan 0.000 0.458 220 Q N 0.486 120.194 119.800 -0.153 0.000 2.124 220 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 220 Q C 1.963 177.895 176.000 -0.114 0.000 0.977 220 Q CA 1.973 57.686 55.803 -0.150 0.000 0.850 220 Q CB -0.336 28.319 28.738 -0.138 0.000 0.901 220 Q HN 0.154 nan 8.270 nan 0.000 0.429 221 T N -0.356 114.138 114.554 -0.100 0.000 2.708 221 T HA -0.120 4.230 4.350 0.000 0.000 0.266 221 T C 1.783 176.415 174.700 -0.113 0.000 1.037 221 T CA 1.477 63.525 62.100 -0.087 0.000 1.146 221 T CB -0.435 68.391 68.868 -0.071 0.000 0.865 221 T HN 0.117 nan 8.240 nan 0.000 0.435 222 V N 1.561 121.393 119.914 -0.138 0.000 2.255 222 V HA -0.199 3.921 4.120 0.000 0.000 0.247 222 V C 2.406 178.381 176.094 -0.198 0.000 1.051 222 V CA 1.637 63.818 62.300 -0.198 0.000 1.018 222 V CB -0.747 30.959 31.823 -0.194 0.000 0.641 222 V HN 0.464 nan 8.190 nan 0.000 0.445 223 I N -0.096 120.386 120.570 -0.145 0.000 2.087 223 I HA -0.358 3.812 4.170 0.000 0.000 0.240 223 I C 2.626 178.668 176.117 -0.125 0.000 1.054 223 I CA 2.227 63.453 61.300 -0.124 0.000 1.311 223 I CB -0.448 37.493 38.000 -0.098 0.000 1.024 223 I HN 0.418 nan 8.210 nan 0.000 0.402 224 E N 0.032 120.168 120.200 -0.105 0.000 2.047 224 E HA -0.253 4.097 4.350 0.000 0.000 0.191 224 E C 2.140 178.696 176.600 -0.073 0.000 0.987 224 E CA 1.160 57.512 56.400 -0.079 0.000 0.799 224 E CB -0.119 29.544 29.700 -0.063 0.000 0.752 224 E HN 0.467 nan 8.360 nan 0.000 0.449 225 E N 0.146 120.295 120.200 -0.086 0.000 2.072 225 E HA -0.133 4.217 4.350 0.000 0.000 0.191 225 E C 1.891 178.461 176.600 -0.051 0.000 0.985 225 E CA 1.625 58.000 56.400 -0.041 0.000 0.801 225 E CB 0.172 29.855 29.700 -0.028 0.000 0.750 225 E HN 0.281 nan 8.360 nan 0.000 0.452 226 T N -1.900 112.512 114.554 -0.236 0.000 3.107 226 T HA 0.112 4.462 4.350 0.000 0.000 0.249 226 T C 0.337 174.939 174.700 -0.163 0.000 1.096 226 T CA -0.035 61.849 62.100 -0.360 0.000 1.012 226 T CB -0.079 68.362 68.868 -0.712 0.000 0.977 226 T HN 0.091 nan 8.240 nan 0.000 0.527 227 K N 1.513 121.840 120.400 -0.122 0.000 3.244 227 K HA -0.122 4.198 4.320 0.000 0.000 0.270 227 K C -0.622 175.879 176.600 -0.165 0.000 1.016 227 K CA 0.421 56.642 56.287 -0.110 0.000 0.754 227 K CB -2.382 30.080 32.500 -0.064 0.000 1.326 227 K HN 0.456 nan 8.250 nan 0.000 0.465 228 T N 1.120 115.561 114.554 -0.188 0.000 2.907 228 T HA 0.264 4.614 4.350 0.000 0.000 0.284 228 T C 0.429 174.976 174.700 -0.254 0.000 1.004 228 T CA -0.837 61.127 62.100 -0.226 0.000 1.063 228 T CB 0.874 69.637 68.868 -0.175 0.000 0.992 228 T HN 0.183 nan 8.240 nan 0.000 0.483 229 N N 0.928 119.364 118.700 -0.440 0.000 2.495 229 N HA 0.352 5.092 4.740 0.000 0.000 0.280 229 N C -1.299 174.157 175.510 -0.091 0.000 1.168 229 N CA -0.353 52.425 53.050 -0.452 0.000 0.978 229 N CB 1.474 39.192 38.487 -1.282 0.000 1.191 229 N HN 0.587 nan 8.380 nan 0.000 0.497 230 Y N 0.670 120.953 120.300 -0.028 0.000 2.477 230 Y HA 0.365 4.915 4.550 0.000 0.000 0.347 230 Y C -1.627 174.434 175.900 0.270 0.000 0.981 230 Y CA -0.966 57.197 58.100 0.106 0.000 1.033 230 Y CB 1.296 39.773 38.460 0.029 0.000 1.245 230 Y HN 0.483 nan 8.280 nan 0.000 0.455 231 Y N 6.112 126.143 120.300 -0.448 0.000 2.346 231 Y HA 0.382 4.932 4.550 0.000 0.000 0.332 231 Y C -1.038 174.559 175.900 -0.505 0.000 0.985 231 Y CA -1.245 56.701 58.100 -0.257 0.000 1.112 231 Y CB 1.026 39.436 38.460 -0.083 0.000 1.170 231 Y HN 0.699 nan 8.280 nan 0.000 0.447 232 N N 3.237 121.531 118.700 -0.677 0.000 2.399 232 N HA 0.012 4.752 4.740 0.000 0.000 0.259 232 N C 0.093 174.995 175.510 -1.013 0.000 1.160 232 N CA 0.538 53.254 53.050 -0.558 0.000 0.946 232 N CB 0.841 39.189 38.487 -0.230 0.000 1.156 232 N HN 0.680 nan 8.380 nan 0.000 0.489 233 S N 1.234 116.500 115.700 -0.722 0.000 2.614 233 S HA 0.066 4.536 4.470 0.000 0.000 0.230 233 S C 1.404 175.770 174.600 -0.390 0.000 0.952 233 S CA -0.433 57.342 58.200 -0.708 0.000 0.949 233 S CB 0.011 62.797 63.200 -0.691 0.000 0.786 233 S HN 0.364 nan 8.310 nan 0.000 0.478 234 S N 3.011 118.535 115.700 -0.292 0.000 2.402 234 S HA -0.023 4.447 4.470 0.000 0.000 0.233 234 S C 1.188 175.719 174.600 -0.116 0.000 1.030 234 S CA 1.071 59.179 58.200 -0.154 0.000 1.003 234 S CB -0.267 62.861 63.200 -0.119 0.000 0.813 234 S HN 0.652 nan 8.310 nan 0.000 0.477 235 N N 0.645 119.262 118.700 -0.139 0.000 2.401 235 N HA 0.337 5.077 4.740 0.000 0.000 0.264 235 N C 0.470 175.950 175.510 -0.049 0.000 1.238 235 N CA 0.523 53.529 53.050 -0.074 0.000 0.889 235 N CB 0.985 39.438 38.487 -0.057 0.000 1.196 235 N HN 0.417 nan 8.380 nan 0.000 0.511 236 G N 0.521 109.271 108.800 -0.083 0.000 2.660 236 G HA2 -0.282 3.679 3.960 0.000 0.000 0.247 236 G HA3 -0.282 3.679 3.960 0.000 0.000 0.247 236 G C -0.406 174.464 174.900 -0.050 0.000 1.328 236 G CA -0.540 44.561 45.100 0.003 0.000 0.884 236 G HN 0.299 nan 8.290 nan 0.000 0.531 237 Y N 0.125 120.500 120.300 0.125 0.000 2.481 237 Y HA 0.233 4.784 4.550 0.000 0.000 0.247 237 Y C 2.212 178.110 175.900 -0.004 0.000 1.151 237 Y CA 0.524 58.678 58.100 0.091 0.000 1.238 237 Y CB 0.576 39.026 38.460 -0.017 0.000 1.179 237 Y HN 0.478 nan 8.280 nan 0.000 0.524 238 D N 0.830 121.312 120.400 0.137 0.000 2.133 238 D HA -0.185 4.456 4.640 0.000 0.000 0.195 238 D C 1.777 178.100 176.300 0.037 0.000 0.997 238 D CA 1.532 55.572 54.000 0.067 0.000 0.840 238 D CB 0.098 40.930 40.800 0.053 0.000 0.947 238 D HN 0.262 nan 8.370 nan 0.000 0.452 239 K N -0.327 120.122 120.400 0.082 0.000 2.155 239 K HA -0.065 4.255 4.320 0.000 0.000 0.203 239 K C 1.973 178.551 176.600 -0.037 0.000 1.052 239 K CA 0.164 56.497 56.287 0.076 0.000 0.948 239 K CB -0.106 32.500 32.500 0.176 0.000 0.728 239 K HN 0.061 nan 8.250 nan 0.000 0.448 240 L N 2.056 123.110 121.223 -0.282 0.000 2.017 240 L HA -0.171 4.169 4.340 0.000 0.000 0.208 240 L C 2.219 178.935 176.870 -0.256 0.000 1.073 240 L CA 1.843 56.355 54.840 -0.545 0.000 0.745 240 L CB -0.376 41.007 42.059 -1.126 0.000 0.894 240 L HN -0.005 nan 8.230 nan 0.000 0.432 241 K N -0.773 119.538 120.400 -0.148 0.000 2.057 241 K HA -0.206 4.114 4.320 0.000 0.000 0.207 241 K C 1.663 178.199 176.600 -0.107 0.000 1.049 241 K CA 1.857 58.082 56.287 -0.102 0.000 0.931 241 K CB -0.143 32.329 32.500 -0.046 0.000 0.714 241 K HN 0.374 nan 8.250 nan 0.000 0.440 242 D N -0.151 120.205 120.400 -0.074 0.000 2.178 242 D HA -0.119 4.522 4.640 0.000 0.000 0.202 242 D C 2.009 178.270 176.300 -0.065 0.000 0.974 242 D CA 1.583 55.550 54.000 -0.056 0.000 0.841 242 D CB -0.022 40.763 40.800 -0.025 0.000 0.953 242 D HN 0.339 nan 8.370 nan 0.000 0.478 243 S N -0.313 115.341 115.700 -0.076 0.000 2.404 243 S HA -0.043 4.427 4.470 0.000 0.000 0.223 243 S C 2.026 176.565 174.600 -0.101 0.000 1.040 243 S CA 0.836 59.002 58.200 -0.057 0.000 0.957 243 S CB -0.290 62.906 63.200 -0.007 0.000 0.826 243 S HN 0.217 nan 8.310 nan 0.000 0.491 244 V N -1.586 118.206 119.914 -0.202 0.000 3.523 244 V HA 0.649 4.769 4.120 0.000 0.000 0.255 244 V C 1.226 177.064 176.094 -0.427 0.000 1.226 244 V CA 0.427 62.525 62.300 -0.337 0.000 1.092 244 V CB -0.753 30.707 31.823 -0.604 0.000 0.817 244 V HN 0.956 nan 8.190 nan 0.000 0.458 245 G N 1.127 109.722 108.800 -0.341 0.000 2.508 245 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 245 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 245 G C -0.409 174.255 174.900 -0.393 0.000 1.287 245 G CA 0.032 44.948 45.100 -0.308 0.000 0.916 245 G HN 0.673 nan 8.290 nan 0.000 0.574 246 K N -0.707 119.480 120.400 -0.354 0.000 2.139 246 K HA 0.698 5.018 4.320 0.000 0.000 0.243 246 K C -0.854 175.467 176.600 -0.465 0.000 0.983 246 K CA -0.463 55.667 56.287 -0.261 0.000 0.890 246 K CB 1.134 33.569 32.500 -0.108 0.000 1.090 246 K HN 0.271 nan 8.250 nan 0.000 0.445 247 F N 0.427 120.273 119.950 -0.175 0.000 2.492 247 F HA 0.178 4.705 4.527 0.000 0.000 0.327 247 F C 1.275 177.041 175.800 -0.058 0.000 1.079 247 F CA -0.467 57.443 58.000 -0.150 0.000 0.967 247 F CB 1.468 40.360 39.000 -0.181 0.000 1.169 247 F HN 0.558 nan 8.300 nan 0.000 0.472 248 D N 0.860 121.347 120.400 0.144 0.000 2.249 248 D HA 0.039 4.679 4.640 0.000 0.000 0.205 248 D C -0.067 176.394 176.300 0.268 0.000 0.962 248 D CA 1.285 55.422 54.000 0.228 0.000 0.860 248 D CB 0.683 41.613 40.800 0.216 0.000 0.955 248 D HN 0.043 nan 8.370 nan 0.000 0.505 249 V N 1.434 121.453 119.914 0.174 0.000 2.808 249 V HA 0.391 4.511 4.120 0.000 0.000 0.308 249 V C -0.504 175.574 176.094 -0.028 0.000 1.099 249 V CA -0.727 61.621 62.300 0.080 0.000 0.920 249 V CB 2.872 34.712 31.823 0.028 0.000 1.014 249 V HN -0.103 nan 8.190 nan 0.000 0.425 250 I N 5.008 125.534 120.570 -0.073 0.000 2.466 250 I HA 0.511 4.681 4.170 0.000 0.000 0.289 250 I C -1.123 174.889 176.117 -0.175 0.000 1.026 250 I CA -0.614 60.582 61.300 -0.174 0.000 1.078 250 I CB 2.117 39.998 38.000 -0.197 0.000 1.249 250 I HN 0.323 nan 8.210 nan 0.000 0.429 251 I N 4.408 124.832 120.570 -0.244 0.000 2.362 251 I HA 0.221 4.391 4.170 0.000 0.000 0.289 251 I C -0.338 175.623 176.117 -0.258 0.000 0.994 251 I CA -0.371 60.737 61.300 -0.321 0.000 1.158 251 I CB 1.458 39.075 38.000 -0.639 0.000 1.315 251 I HN 0.526 nan 8.210 nan 0.000 0.451 252 D N 6.076 126.369 120.400 -0.178 0.000 2.339 252 D HA 0.440 5.080 4.640 0.000 0.000 0.241 252 D C 0.182 176.442 176.300 -0.066 0.000 1.183 252 D CA -0.137 53.798 54.000 -0.109 0.000 0.859 252 D CB 1.129 41.887 40.800 -0.069 0.000 1.067 252 D HN 0.623 nan 8.370 nan 0.000 0.484 253 A N 3.417 126.206 122.820 -0.053 0.000 2.749 253 A HA 0.422 4.742 4.320 0.000 0.000 0.299 253 A C 0.084 177.708 177.584 0.067 0.000 1.105 253 A CA -0.384 51.675 52.037 0.036 0.000 0.987 253 A CB -0.154 18.842 19.000 -0.006 0.000 1.180 253 A HN 0.506 nan 8.150 nan 0.000 0.528 254 T N -3.772 110.813 114.554 0.052 0.000 2.909 254 T HA 0.563 4.914 4.350 0.000 0.000 0.299 254 T C 0.359 175.094 174.700 0.058 0.000 1.073 254 T CA 0.073 62.208 62.100 0.058 0.000 0.999 254 T CB 1.590 70.484 68.868 0.044 0.000 1.098 254 T HN 0.563 nan 8.240 nan 0.000 0.477 255 G N 0.557 109.401 108.800 0.074 0.000 3.709 255 G HA2 0.573 4.533 3.960 0.000 0.000 0.272 255 G HA3 0.573 4.533 3.960 0.000 0.000 0.272 255 G C 0.281 175.222 174.900 0.068 0.000 1.259 255 G CA 0.009 45.159 45.100 0.083 0.000 1.512 255 G HN 1.141 nan 8.290 nan 0.000 0.625 256 A N -0.261 122.595 122.820 0.060 0.000 3.042 256 A HA 0.680 5.000 4.320 0.000 0.000 0.229 256 A C -0.434 177.176 177.584 0.043 0.000 1.185 256 A CA -0.584 51.484 52.037 0.052 0.000 0.844 256 A CB 0.525 19.555 19.000 0.049 0.000 1.403 256 A HN 0.210 nan 8.150 nan 0.000 0.555 257 D N 0.390 120.811 120.400 0.036 0.000 2.424 257 D HA 0.174 4.814 4.640 0.000 0.000 0.244 257 D C 1.581 177.895 176.300 0.024 0.000 1.134 257 D CA 0.529 54.547 54.000 0.030 0.000 0.881 257 D CB 1.384 42.200 40.800 0.027 0.000 1.191 257 D HN 0.471 nan 8.370 nan 0.000 0.445 258 V N 2.066 121.992 119.914 0.020 0.000 2.982 258 V HA -0.229 3.891 4.120 0.000 0.000 0.265 258 V C 1.464 177.560 176.094 0.003 0.000 1.122 258 V CA 1.425 63.732 62.300 0.011 0.000 1.143 258 V CB -0.885 30.945 31.823 0.012 0.000 0.726 258 V HN 0.433 nan 8.190 nan 0.000 0.507 259 N N 0.417 119.122 118.700 0.009 0.000 2.519 259 N HA -0.050 4.690 4.740 0.000 0.000 0.186 259 N C 1.483 176.996 175.510 0.004 0.000 1.062 259 N CA 1.235 54.289 53.050 0.007 0.000 0.910 259 N CB -0.419 38.076 38.487 0.014 0.000 0.958 259 N HN 0.606 nan 8.380 nan 0.000 0.445 260 I N 0.749 121.323 120.570 0.006 0.000 2.264 260 I HA -0.211 3.959 4.170 0.000 0.000 0.248 260 I C 1.453 177.535 176.117 -0.059 0.000 1.111 260 I CA 1.253 62.551 61.300 -0.002 0.000 1.382 260 I CB -0.110 37.895 38.000 0.008 0.000 1.060 260 I HN 0.168 nan 8.210 nan 0.000 0.418 261 L N 0.091 121.282 121.223 -0.054 0.000 2.083 261 L HA -0.130 4.210 4.340 0.000 0.000 0.209 261 L C 2.592 179.414 176.870 -0.081 0.000 1.083 261 L CA 1.409 56.204 54.840 -0.076 0.000 0.752 261 L CB -1.670 40.358 42.059 -0.050 0.000 0.899 261 L HN 0.420 nan 8.230 nan 0.000 0.433 262 G N 0.119 108.888 108.800 -0.051 0.000 2.450 262 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 262 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 262 G C 1.305 176.172 174.900 -0.055 0.000 1.130 262 G CA 1.138 46.212 45.100 -0.043 0.000 0.760 262 G HN 0.481 nan 8.290 nan 0.000 0.557 263 N N -0.258 118.405 118.700 -0.061 0.000 2.300 263 N HA -0.009 4.731 4.740 0.000 0.000 0.179 263 N C 2.135 177.492 175.510 -0.256 0.000 1.016 263 N CA 1.224 54.236 53.050 -0.063 0.000 0.876 263 N CB 0.130 38.658 38.487 0.068 0.000 0.979 263 N HN 0.357 nan 8.380 nan 0.000 0.432 264 V N -2.170 117.537 119.914 -0.346 0.000 3.431 264 V HA 0.220 4.340 4.120 0.000 0.000 0.253 264 V C 1.700 177.636 176.094 -0.263 0.000 1.184 264 V CA 0.321 62.337 62.300 -0.472 0.000 1.104 264 V CB -0.460 31.021 31.823 -0.570 0.000 0.799 264 V HN 0.136 nan 8.190 nan 0.000 0.462 265 I N 1.203 121.671 120.570 -0.171 0.000 2.208 265 I HA -0.107 4.063 4.170 0.000 0.000 0.245 265 I C -0.196 175.868 176.117 -0.089 0.000 1.097 265 I CA 1.837 63.071 61.300 -0.110 0.000 1.363 265 I CB -1.153 36.800 38.000 -0.079 0.000 1.051 265 I HN 0.371 nan 8.210 nan 0.000 0.413 266 P HA -0.113 nan 4.420 nan 0.000 0.228 266 P C 1.233 178.499 177.300 -0.058 0.000 1.151 266 P CA 1.046 64.108 63.100 -0.064 0.000 0.770 266 P CB 0.064 31.732 31.700 -0.053 0.000 0.786 267 L N -2.229 118.947 121.223 -0.078 0.000 2.607 267 L HA 0.142 4.482 4.340 0.000 0.000 0.228 267 L C 0.742 177.629 176.870 0.029 0.000 1.123 267 L CA 0.030 54.855 54.840 -0.024 0.000 0.890 267 L CB -0.560 41.467 42.059 -0.053 0.000 1.103 267 L HN -0.022 nan 8.230 nan 0.000 0.468 268 L N 0.146 121.361 121.223 -0.013 0.000 2.367 268 L HA 0.525 4.865 4.340 0.000 0.000 0.275 268 L C 0.876 177.754 176.870 0.014 0.000 1.129 268 L CA 0.116 54.963 54.840 0.012 0.000 0.839 268 L CB 0.572 42.624 42.059 -0.013 0.000 1.133 268 L HN 0.082 nan 8.230 nan 0.000 0.453 269 G N 4.552 113.370 108.800 0.031 0.000 2.535 269 G HA2 0.377 4.337 3.960 0.000 0.000 0.303 269 G HA3 0.377 4.337 3.960 0.000 0.000 0.303 269 G C -0.454 174.469 174.900 0.039 0.000 1.237 269 G CA -0.922 44.186 45.100 0.013 0.000 0.986 269 G HN 0.661 nan 8.290 nan 0.000 0.494 270 R N 0.443 120.964 120.500 0.035 0.000 2.640 270 R HA 0.007 4.348 4.340 0.000 0.000 0.270 270 R C 0.186 176.539 176.300 0.089 0.000 1.024 270 R CA 0.349 56.480 56.100 0.050 0.000 1.085 270 R CB 0.142 30.468 30.300 0.042 0.000 0.963 270 R HN 0.649 nan 8.270 nan 0.000 0.426 271 N N -1.190 117.551 118.700 0.069 0.000 2.863 271 N HA -0.150 4.590 4.740 0.000 0.000 0.245 271 N C 0.261 175.797 175.510 0.043 0.000 1.001 271 N CA 1.447 54.532 53.050 0.058 0.000 0.901 271 N CB -1.464 37.092 38.487 0.115 0.000 1.124 271 N HN 0.837 nan 8.380 nan 0.000 0.582 272 G N -0.297 108.545 108.800 0.070 0.000 2.634 272 G HA2 0.497 4.458 3.960 0.000 0.000 0.255 272 G HA3 0.497 4.458 3.960 0.000 0.000 0.255 272 G C -0.135 174.771 174.900 0.011 0.000 1.205 272 G CA -0.143 45.007 45.100 0.082 0.000 0.884 272 G HN 0.100 nan 8.290 nan 0.000 0.549 273 V N 1.018 120.945 119.914 0.022 0.000 2.531 273 V HA 0.318 4.438 4.120 0.000 0.000 0.301 273 V C -0.540 175.555 176.094 0.001 0.000 1.034 273 V CA -0.721 61.573 62.300 -0.009 0.000 0.865 273 V CB 1.500 33.306 31.823 -0.028 0.000 0.995 273 V HN 0.645 nan 8.190 nan 0.000 0.424 274 L N 5.004 126.218 121.223 -0.016 0.000 2.255 274 L HA 0.797 5.137 4.340 0.000 0.000 0.289 274 L C 0.592 177.451 176.870 -0.020 0.000 1.046 274 L CA 0.249 55.069 54.840 -0.034 0.000 0.816 274 L CB 0.868 42.900 42.059 -0.045 0.000 1.197 274 L HN 0.703 nan 8.230 nan 0.000 0.427 275 G N 6.587 115.372 108.800 -0.025 0.000 2.356 275 G HA2 0.464 4.425 3.960 0.000 0.000 0.312 275 G HA3 0.464 4.425 3.960 0.000 0.000 0.312 275 G C -0.648 174.245 174.900 -0.013 0.000 1.096 275 G CA -0.581 44.522 45.100 0.005 0.000 0.950 275 G HN 0.606 nan 8.290 nan 0.000 0.428 276 L N 3.398 124.626 121.223 0.009 0.000 2.268 276 L HA 0.330 4.670 4.340 0.000 0.000 0.289 276 L C 0.520 177.396 176.870 0.011 0.000 1.064 276 L CA -0.519 54.316 54.840 -0.007 0.000 0.824 276 L CB 0.822 42.869 42.059 -0.020 0.000 1.202 276 L HN 0.682 nan 8.230 nan 0.000 0.433 277 F N 1.519 121.373 119.950 -0.161 0.000 2.557 277 F HA 0.377 4.904 4.527 0.000 0.000 0.278 277 F C 1.666 177.232 175.800 -0.391 0.000 1.051 277 F CA -0.120 57.765 58.000 -0.191 0.000 1.357 277 F CB 0.445 39.434 39.000 -0.019 0.000 1.104 277 F HN 0.402 nan 8.300 nan 0.000 0.654 278 G N 0.713 109.482 108.800 -0.052 0.000 2.544 278 G HA2 0.173 4.133 3.960 0.000 0.000 0.242 278 G HA3 0.173 4.133 3.960 0.000 0.000 0.242 278 G C -1.151 173.546 174.900 -0.338 0.000 1.247 278 G CA -0.407 44.594 45.100 -0.165 0.000 0.840 278 G HN 0.197 nan 8.290 nan 0.000 0.578 279 F N 1.377 121.325 119.950 -0.003 0.000 2.335 279 F HA 0.265 4.792 4.527 0.000 0.000 0.365 279 F C 1.102 176.903 175.800 0.001 0.000 1.122 279 F CA -0.574 57.412 58.000 -0.023 0.000 1.151 279 F CB 1.058 40.032 39.000 -0.043 0.000 1.282 279 F HN 0.227 nan 8.300 nan 0.000 0.513 280 S N 1.379 117.166 115.700 0.144 0.000 2.572 280 S HA 0.039 4.509 4.470 0.000 0.000 0.279 280 S C 1.046 175.699 174.600 0.089 0.000 1.341 280 S CA -0.141 58.115 58.200 0.092 0.000 1.043 280 S CB 1.322 64.555 63.200 0.056 0.000 0.887 280 S HN 0.747 nan 8.310 nan 0.000 0.516 281 T N 0.405 114.999 114.554 0.066 0.000 3.004 281 T HA 0.305 4.656 4.350 0.000 0.000 0.266 281 T C 0.028 174.749 174.700 0.035 0.000 0.986 281 T CA 0.333 62.465 62.100 0.053 0.000 0.902 281 T CB -0.166 68.737 68.868 0.057 0.000 1.118 281 T HN 0.713 nan 8.240 nan 0.000 0.522 282 S N -0.918 114.802 115.700 0.034 0.000 2.615 282 S HA 0.756 5.226 4.470 0.000 0.000 0.269 282 S C 0.005 174.619 174.600 0.023 0.000 1.161 282 S CA -0.139 58.076 58.200 0.025 0.000 0.817 282 S CB 1.247 64.462 63.200 0.024 0.000 1.131 282 S HN 1.163 nan 8.310 nan 0.000 0.467 283 G N 0.070 108.881 108.800 0.018 0.000 2.707 283 G HA2 0.344 4.304 3.960 0.000 0.000 0.686 283 G HA3 0.344 4.304 3.960 0.000 0.000 0.686 283 G C -0.467 174.441 174.900 0.014 0.000 1.315 283 G CA -0.241 44.869 45.100 0.016 0.000 0.832 283 G HN 1.993 nan 8.290 nan 0.000 0.573 284 S N -1.102 114.605 115.700 0.012 0.000 2.672 284 S HA 0.631 5.101 4.470 0.000 0.000 0.291 284 S C -0.558 174.047 174.600 0.008 0.000 1.145 284 S CA 0.165 58.371 58.200 0.010 0.000 1.013 284 S CB 1.670 64.875 63.200 0.010 0.000 1.017 284 S HN 2.085 nan 8.310 nan 0.000 0.487 285 V N 7.044 126.962 119.914 0.006 0.000 2.394 285 V HA 0.733 4.853 4.120 0.000 0.000 0.282 285 V C -2.253 173.842 176.094 0.002 0.000 1.031 285 V CA -1.846 60.455 62.300 0.002 0.000 0.881 285 V CB 1.305 33.127 31.823 -0.003 0.000 0.982 285 V HN 0.889 nan 8.190 nan 0.000 0.451 286 P HA 0.431 nan 4.420 nan 0.000 0.292 286 P C -1.271 176.027 177.300 -0.003 0.000 1.287 286 P CA -0.311 62.791 63.100 0.003 0.000 0.800 286 P CB 1.009 32.712 31.700 0.006 0.000 0.945 287 L N 3.563 124.787 121.223 0.002 0.000 2.294 287 L HA 0.315 4.656 4.340 0.000 0.000 0.283 287 L C 0.804 177.677 176.870 0.006 0.000 1.015 287 L CA -0.847 53.990 54.840 -0.004 0.000 0.831 287 L CB 1.300 43.358 42.059 -0.001 0.000 1.217 287 L HN 0.470 nan 8.230 nan 0.000 0.420 288 D N 2.252 122.641 120.400 -0.018 0.000 2.383 288 D HA -0.037 4.603 4.640 0.000 0.000 0.248 288 D C 0.963 177.250 176.300 -0.021 0.000 1.170 288 D CA -0.327 53.663 54.000 -0.017 0.000 0.977 288 D CB 0.918 41.666 40.800 -0.087 0.000 1.120 288 D HN 0.529 nan 8.370 nan 0.000 0.481 289 Y N 0.002 120.306 120.300 0.007 0.000 2.224 289 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 289 Y C 2.072 177.982 175.900 0.016 0.000 1.146 289 Y CA 1.207 59.313 58.100 0.010 0.000 1.182 289 Y CB -0.491 37.975 38.460 0.010 0.000 0.983 289 Y HN 0.231 nan 8.280 nan 0.000 0.524 290 K N 0.175 120.177 120.400 -0.663 0.000 2.097 290 K HA -0.108 4.212 4.320 0.000 0.000 0.206 290 K C 2.062 178.573 176.600 -0.148 0.000 1.049 290 K CA 1.924 57.971 56.287 -0.400 0.000 0.933 290 K CB -0.344 31.868 32.500 -0.480 0.000 0.717 290 K HN 0.375 nan 8.250 nan 0.000 0.442 291 T N 1.717 116.192 114.554 -0.133 0.000 2.737 291 T HA -0.060 4.290 4.350 0.000 0.000 0.265 291 T C 1.853 176.540 174.700 -0.021 0.000 1.038 291 T CA 0.980 63.041 62.100 -0.065 0.000 1.144 291 T CB -0.102 68.729 68.868 -0.062 0.000 0.866 291 T HN 0.087 nan 8.240 nan 0.000 0.434 292 L N 0.648 121.870 121.223 -0.003 0.000 2.109 292 L HA -0.041 4.299 4.340 0.000 0.000 0.207 292 L C 2.887 179.781 176.870 0.039 0.000 1.086 292 L CA 1.151 56.004 54.840 0.022 0.000 0.760 292 L CB -0.467 41.613 42.059 0.036 0.000 0.910 292 L HN 0.268 nan 8.230 nan 0.000 0.437 293 Q N -0.135 119.707 119.800 0.070 0.000 2.170 293 Q HA -0.245 4.095 4.340 0.000 0.000 0.203 293 Q C 2.188 178.279 176.000 0.152 0.000 0.976 293 Q CA 1.333 57.202 55.803 0.110 0.000 0.858 293 Q CB 0.097 28.942 28.738 0.179 0.000 0.907 293 Q HN 0.358 nan 8.270 nan 0.000 0.433 294 E N 0.458 120.721 120.200 0.106 0.000 2.107 294 E HA -0.139 4.211 4.350 0.000 0.000 0.191 294 E C 1.923 178.569 176.600 0.078 0.000 0.982 294 E CA 0.599 57.060 56.400 0.103 0.000 0.809 294 E CB -0.066 29.654 29.700 0.033 0.000 0.756 294 E HN 0.454 nan 8.360 nan 0.000 0.459 295 I N 0.409 121.003 120.570 0.039 0.000 2.208 295 I HA -0.288 3.882 4.170 0.000 0.000 0.245 295 I C 2.453 178.579 176.117 0.015 0.000 1.097 295 I CA 0.773 62.085 61.300 0.020 0.000 1.363 295 I CB -0.197 37.806 38.000 0.005 0.000 1.051 295 I HN -0.017 nan 8.210 nan 0.000 0.413 296 V N 0.168 120.082 119.914 -0.000 0.000 2.261 296 V HA -0.337 3.784 4.120 0.000 0.000 0.246 296 V C 2.267 178.327 176.094 -0.058 0.000 1.047 296 V CA 2.167 64.434 62.300 -0.055 0.000 1.015 296 V CB -1.014 30.739 31.823 -0.117 0.000 0.642 296 V HN 0.421 nan 8.190 nan 0.000 0.446 297 H N 0.348 119.422 119.070 0.006 0.000 2.489 297 H HA -0.097 4.459 4.556 0.000 0.000 0.295 297 H C 1.978 177.308 175.328 0.004 0.000 1.082 297 H CA 1.704 57.755 56.048 0.006 0.000 1.295 297 H CB 0.072 29.838 29.762 0.006 0.000 1.380 297 H HN 0.637 nan 8.280 nan 0.000 0.548 298 T N -3.174 111.445 114.554 0.109 0.000 3.132 298 T HA 0.083 4.433 4.350 0.000 0.000 0.274 298 T C 0.273 174.996 174.700 0.038 0.000 1.011 298 T CA -0.353 61.788 62.100 0.068 0.000 0.899 298 T CB 0.021 68.922 68.868 0.055 0.000 1.089 298 T HN 0.346 nan 8.240 nan 0.000 0.543 299 N N 1.255 119.968 118.700 0.021 0.000 2.725 299 N HA -0.144 4.596 4.740 0.000 0.000 0.249 299 N C -0.531 174.974 175.510 -0.009 0.000 1.103 299 N CA 0.727 53.777 53.050 0.000 0.000 0.707 299 N CB -1.057 37.431 38.487 0.001 0.000 1.043 299 N HN 0.632 nan 8.380 nan 0.000 0.553 300 K N 0.436 120.835 120.400 -0.002 0.000 2.202 300 K HA 0.373 4.693 4.320 0.000 0.000 0.264 300 K C 0.572 177.160 176.600 -0.020 0.000 1.010 300 K CA 0.167 56.449 56.287 -0.009 0.000 0.940 300 K CB 1.135 33.635 32.500 -0.000 0.000 0.983 300 K HN 0.020 nan 8.250 nan 0.000 0.475 301 T N 1.592 116.130 114.554 -0.027 0.000 2.900 301 T HA 0.565 4.916 4.350 0.000 0.000 0.295 301 T C -1.131 173.558 174.700 -0.019 0.000 1.044 301 T CA -0.745 61.339 62.100 -0.027 0.000 0.995 301 T CB 0.594 69.437 68.868 -0.042 0.000 1.072 301 T HN 0.371 nan 8.240 nan 0.000 0.473 302 I N 5.060 125.624 120.570 -0.010 0.000 2.406 302 I HA 0.530 4.701 4.170 0.000 0.000 0.290 302 I C -0.651 175.470 176.117 0.006 0.000 0.999 302 I CA -0.859 60.438 61.300 -0.006 0.000 1.124 302 I CB 1.786 39.782 38.000 -0.007 0.000 1.289 302 I HN 0.503 nan 8.210 nan 0.000 0.441 303 I N 4.812 125.391 120.570 0.015 0.000 2.466 303 I HA 0.420 4.590 4.170 0.000 0.000 0.289 303 I C 0.498 176.635 176.117 0.033 0.000 1.026 303 I CA -0.672 60.648 61.300 0.033 0.000 1.078 303 I CB 2.044 40.076 38.000 0.053 0.000 1.249 303 I HN 0.603 nan 8.210 nan 0.000 0.429 304 G N 6.901 115.717 108.800 0.027 0.000 2.355 304 G HA2 0.595 4.555 3.960 0.000 0.000 0.276 304 G HA3 0.595 4.555 3.960 0.000 0.000 0.276 304 G C -0.673 174.228 174.900 0.002 0.000 1.198 304 G CA -0.324 44.780 45.100 0.006 0.000 0.876 304 G HN 0.467 nan 8.290 nan 0.000 0.478 305 L N 2.623 123.840 121.223 -0.009 0.000 2.325 305 L HA 0.682 5.023 4.340 0.000 0.000 0.281 305 L C -0.407 176.381 176.870 -0.137 0.000 1.004 305 L CA -0.959 53.899 54.840 0.030 0.000 0.823 305 L CB 2.003 44.223 42.059 0.268 0.000 1.236 305 L HN 0.346 nan 8.230 nan 0.000 0.415 306 V N 4.156 123.973 119.914 -0.161 0.000 2.969 306 V HA 0.463 4.583 4.120 0.000 0.000 0.304 306 V C -0.838 175.144 176.094 -0.187 0.000 1.192 306 V CA -0.408 61.758 62.300 -0.223 0.000 0.962 306 V CB 2.083 33.813 31.823 -0.155 0.000 1.045 306 V HN 0.972 nan 8.190 nan 0.000 0.428 307 N N 3.147 121.769 118.700 -0.129 0.000 3.734 307 N HA -0.124 4.616 4.740 0.000 0.000 0.293 307 N C -0.263 175.232 175.510 -0.025 0.000 2.048 307 N CA 0.854 53.859 53.050 -0.075 0.000 2.515 307 N CB -0.127 38.272 38.487 -0.148 0.000 0.580 307 N HN 1.272 nan 8.380 nan 0.000 0.627 308 G N 2.221 111.063 108.800 0.070 0.000 2.425 308 G HA2 0.529 4.490 3.960 0.000 0.000 0.302 308 G HA3 0.529 4.490 3.960 0.000 0.000 0.302 308 G C -0.451 174.725 174.900 0.460 0.000 1.159 308 G CA -0.227 44.978 45.100 0.174 0.000 0.865 308 G HN 0.596 nan 8.290 nan 0.000 0.515 309 Q N -0.227 119.988 119.800 0.692 0.000 2.962 309 Q HA 0.303 4.643 4.340 0.000 0.000 0.282 309 Q C 1.333 177.551 176.000 0.363 0.000 1.058 309 Q CA -0.996 55.074 55.803 0.445 0.000 0.854 309 Q CB 1.585 30.499 28.738 0.294 0.000 1.441 309 Q HN 0.655 nan 8.270 nan 0.000 0.497 310 K N 0.828 121.276 120.400 0.079 0.000 2.044 310 K HA -0.157 4.163 4.320 0.000 0.000 0.210 310 K C -0.879 175.750 176.600 0.049 0.000 1.049 310 K CA 1.986 58.266 56.287 -0.011 0.000 0.927 310 K CB -0.834 31.624 32.500 -0.070 0.000 0.713 310 K HN 0.296 nan 8.250 nan 0.000 0.443 311 P HA -0.162 nan 4.420 nan 0.000 0.218 311 P C 0.476 177.714 177.300 -0.104 0.000 1.148 311 P CA 1.636 64.645 63.100 -0.151 0.000 0.822 311 P CB -0.146 31.378 31.700 -0.294 0.000 0.784 312 H N -2.045 117.140 119.070 0.192 0.000 2.395 312 H HA 0.016 4.572 4.556 0.000 0.000 0.299 312 H C 1.829 177.252 175.328 0.160 0.000 1.070 312 H CA 0.699 56.846 56.048 0.166 0.000 1.356 312 H CB -0.738 29.122 29.762 0.164 0.000 1.401 312 H HN 0.032 nan 8.280 nan 0.000 0.524 313 F N 1.501 121.522 119.950 0.119 0.000 2.134 313 F HA -0.193 4.334 4.527 0.000 0.000 0.299 313 F C 2.416 178.226 175.800 0.017 0.000 1.097 313 F CA 1.369 59.410 58.000 0.068 0.000 1.264 313 F CB -0.410 38.632 39.000 0.071 0.000 1.001 313 F HN 0.187 nan 8.300 nan 0.000 0.479 314 Q N -0.506 119.412 119.800 0.197 0.000 2.079 314 Q HA -0.254 4.087 4.340 0.000 0.000 0.200 314 Q C 2.240 178.232 176.000 -0.013 0.000 0.974 314 Q CA 1.493 57.338 55.803 0.070 0.000 0.840 314 Q CB -0.374 28.384 28.738 0.034 0.000 0.898 314 Q HN 0.493 nan 8.270 nan 0.000 0.430 315 Q N 0.321 120.114 119.800 -0.011 0.000 2.124 315 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 315 Q C 1.984 177.877 176.000 -0.178 0.000 0.977 315 Q CA 1.408 57.148 55.803 -0.105 0.000 0.850 315 Q CB -0.122 28.622 28.738 0.010 0.000 0.901 315 Q HN 0.390 nan 8.270 nan 0.000 0.429 316 A N -0.329 122.449 122.820 -0.069 0.000 1.902 316 A HA -0.146 4.174 4.320 0.000 0.000 0.217 316 A C 2.207 179.676 177.584 -0.191 0.000 1.181 316 A CA 1.497 53.460 52.037 -0.123 0.000 0.623 316 A CB -0.768 18.157 19.000 -0.126 0.000 0.818 316 A HN 0.308 nan 8.150 nan 0.000 0.443 317 V N -0.318 119.524 119.914 -0.121 0.000 2.287 317 V HA -0.251 3.869 4.120 0.000 0.000 0.248 317 V C 2.594 178.581 176.094 -0.178 0.000 1.053 317 V CA 2.102 64.335 62.300 -0.111 0.000 1.027 317 V CB -0.722 31.079 31.823 -0.037 0.000 0.646 317 V HN 0.391 nan 8.190 nan 0.000 0.447 318 V N -0.437 119.343 119.914 -0.223 0.000 2.343 318 V HA -0.306 3.814 4.120 0.000 0.000 0.247 318 V C 2.186 178.080 176.094 -0.333 0.000 1.051 318 V CA 2.369 64.510 62.300 -0.266 0.000 1.036 318 V CB -0.924 30.720 31.823 -0.299 0.000 0.654 318 V HN 0.673 nan 8.190 nan 0.000 0.451 319 H N -0.697 118.140 119.070 -0.388 0.000 2.363 319 H HA -0.038 4.519 4.556 0.000 0.000 0.301 319 H C 2.289 176.911 175.328 -1.178 0.000 1.074 319 H CA 1.286 56.893 56.048 -0.735 0.000 1.354 319 H CB -0.054 29.247 29.762 -0.769 0.000 1.397 319 H HN 0.272 nan 8.280 nan 0.000 0.516 320 L N 0.297 121.063 121.223 -0.762 0.000 2.042 320 L HA -0.229 4.111 4.340 0.000 0.000 0.210 320 L C 2.832 179.563 176.870 -0.232 0.000 1.076 320 L CA 0.940 55.474 54.840 -0.511 0.000 0.749 320 L CB -0.456 41.455 42.059 -0.246 0.000 0.893 320 L HN 0.351 nan 8.230 nan 0.000 0.432 321 A N 0.053 122.756 122.820 -0.196 0.000 1.883 321 A HA -0.262 4.058 4.320 0.000 0.000 0.217 321 A C 2.557 180.101 177.584 -0.065 0.000 1.186 321 A CA 2.217 54.197 52.037 -0.095 0.000 0.624 321 A CB -0.875 18.072 19.000 -0.087 0.000 0.822 321 A HN 0.529 nan 8.150 nan 0.000 0.444 322 S N -1.469 114.162 115.700 -0.115 0.000 2.382 322 S HA -0.196 4.274 4.470 0.000 0.000 0.228 322 S C 1.739 176.395 174.600 0.094 0.000 1.027 322 S CA 1.401 59.584 58.200 -0.028 0.000 0.991 322 S CB -0.667 62.532 63.200 -0.002 0.000 0.823 322 S HN 0.660 nan 8.310 nan 0.000 0.469 323 W N 2.174 123.469 121.300 -0.008 0.000 2.467 323 W HA 0.277 4.937 4.660 0.000 0.000 0.275 323 W C 2.235 178.754 176.519 0.000 0.000 1.239 323 W CA -0.112 57.235 57.345 0.004 0.000 1.266 323 W CB -0.763 28.766 29.460 0.116 0.000 1.112 323 W HN 0.420 nan 8.180 nan 0.000 0.576 324 K N -0.538 119.980 120.400 0.196 0.000 2.152 324 K HA -0.126 4.195 4.320 0.000 0.000 0.206 324 K C 1.813 178.454 176.600 0.069 0.000 1.048 324 K CA 1.853 58.208 56.287 0.113 0.000 0.933 324 K CB -0.227 32.313 32.500 0.067 0.000 0.721 324 K HN 0.035 nan 8.250 nan 0.000 0.447 325 T N 0.993 115.572 114.554 0.042 0.000 2.953 325 T HA 0.094 4.445 4.350 0.000 0.000 0.247 325 T C 1.853 176.523 174.700 -0.050 0.000 1.029 325 T CA 0.378 62.478 62.100 -0.001 0.000 1.144 325 T CB 0.067 68.928 68.868 -0.011 0.000 0.870 325 T HN 0.034 nan 8.240 nan 0.000 0.446 326 L N -0.379 120.765 121.223 -0.132 0.000 2.044 326 L HA 0.019 4.359 4.340 0.000 0.000 0.205 326 L C 0.412 177.040 176.870 -0.403 0.000 1.075 326 L CA 1.205 55.798 54.840 -0.410 0.000 0.747 326 L CB -0.149 41.440 42.059 -0.783 0.000 0.903 326 L HN 0.309 nan 8.230 nan 0.000 0.435 327 Y N -1.217 119.111 120.300 0.048 0.000 2.470 327 Y HA 0.264 4.814 4.550 0.000 0.000 0.352 327 Y C -1.694 174.209 175.900 0.005 0.000 0.967 327 Y CA -3.102 54.981 58.100 -0.028 0.000 1.121 327 Y CB -0.523 37.840 38.460 -0.162 0.000 1.149 327 Y HN -0.028 nan 8.280 nan 0.000 0.641 328 P HA -0.185 nan 4.420 nan 0.000 0.216 328 P C 0.970 178.312 177.300 0.071 0.000 1.150 328 P CA 1.657 64.811 63.100 0.089 0.000 0.837 328 P CB 0.629 32.362 31.700 0.055 0.000 0.786 329 K N -0.080 120.354 120.400 0.055 0.000 2.057 329 K HA -0.011 4.309 4.320 0.000 0.000 0.206 329 K C 2.418 179.025 176.600 0.012 0.000 1.050 329 K CA 1.352 57.654 56.287 0.026 0.000 0.935 329 K CB -0.579 31.927 32.500 0.010 0.000 0.715 329 K HN 0.017 nan 8.250 nan 0.000 0.439 330 A N 1.744 124.566 122.820 0.004 0.000 1.877 330 A HA -0.117 4.203 4.320 0.000 0.000 0.216 330 A C 2.420 180.006 177.584 0.002 0.000 1.186 330 A CA 1.827 53.837 52.037 -0.045 0.000 0.620 330 A CB -0.775 18.138 19.000 -0.145 0.000 0.822 330 A HN 0.321 nan 8.150 nan 0.000 0.443 331 A N -0.131 122.733 122.820 0.073 0.000 1.917 331 A HA -0.227 4.093 4.320 0.000 0.000 0.219 331 A C 2.090 179.720 177.584 0.077 0.000 1.182 331 A CA 2.041 54.156 52.037 0.130 0.000 0.633 331 A CB -0.479 18.636 19.000 0.192 0.000 0.819 331 A HN 0.555 nan 8.150 nan 0.000 0.448 332 K N -1.230 119.200 120.400 0.051 0.000 2.283 332 K HA 0.066 4.386 4.320 0.000 0.000 0.202 332 K C 1.504 178.113 176.600 0.014 0.000 1.048 332 K CA 1.245 57.551 56.287 0.031 0.000 0.948 332 K CB -0.139 32.376 32.500 0.025 0.000 0.742 332 K HN 0.527 nan 8.250 nan 0.000 0.458 333 M N 0.402 120.005 119.600 0.006 0.000 2.495 333 M HA 0.076 4.556 4.480 0.000 0.000 0.237 333 M C 1.179 177.474 176.300 -0.009 0.000 1.131 333 M CA 0.294 55.588 55.300 -0.009 0.000 1.032 333 M CB 0.341 32.926 32.600 -0.025 0.000 1.513 333 M HN 0.066 nan 8.290 nan 0.000 0.488 334 L N 0.105 121.333 121.223 0.008 0.000 2.156 334 L HA -0.000 4.340 4.340 0.000 0.000 0.208 334 L C 0.762 177.634 176.870 0.004 0.000 1.095 334 L CA 0.442 55.291 54.840 0.015 0.000 0.770 334 L CB -0.036 42.056 42.059 0.055 0.000 0.914 334 L HN 0.217 nan 8.230 nan 0.000 0.439 335 I N 0.050 120.618 120.570 -0.005 0.000 2.297 335 I HA 0.058 4.228 4.170 0.000 0.000 0.291 335 I C 1.221 177.330 176.117 -0.015 0.000 1.033 335 I CA 0.255 61.543 61.300 -0.020 0.000 1.253 335 I CB 0.954 38.926 38.000 -0.047 0.000 1.396 335 I HN 0.017 nan 8.210 nan 0.000 0.476 336 T N 5.943 120.490 114.554 -0.011 0.000 2.809 336 T HA -0.001 4.349 4.350 0.000 0.000 0.260 336 T C 0.761 175.459 174.700 -0.004 0.000 1.039 336 T CA 0.985 63.080 62.100 -0.008 0.000 1.141 336 T CB 0.216 69.080 68.868 -0.007 0.000 0.869 336 T HN 0.689 nan 8.240 nan 0.000 0.437 337 K N -0.036 120.364 120.400 -0.001 0.000 2.579 337 K HA 0.511 4.832 4.320 0.000 0.000 0.284 337 K C -1.920 174.685 176.600 0.009 0.000 0.990 337 K CA -0.870 55.420 56.287 0.005 0.000 0.880 337 K CB 1.640 34.145 32.500 0.009 0.000 1.488 337 K HN -0.189 nan 8.250 nan 0.000 0.425 338 T N 1.206 115.773 114.554 0.021 0.000 2.824 338 T HA 0.452 4.802 4.350 0.000 0.000 0.282 338 T C -1.011 173.714 174.700 0.042 0.000 0.993 338 T CA -0.664 61.463 62.100 0.045 0.000 0.967 338 T CB 1.505 70.419 68.868 0.076 0.000 0.960 338 T HN 0.364 nan 8.240 nan 0.000 0.441 339 V N 2.535 122.472 119.914 0.039 0.000 2.495 339 V HA 0.543 4.663 4.120 0.000 0.000 0.298 339 V C 0.427 176.511 176.094 -0.017 0.000 1.031 339 V CA -0.874 61.431 62.300 0.007 0.000 0.871 339 V CB 1.950 33.770 31.823 -0.006 0.000 0.988 339 V HN 0.951 nan 8.190 nan 0.000 0.432 340 S N 3.182 118.859 115.700 -0.038 0.000 2.549 340 S HA 0.171 4.641 4.470 0.000 0.000 0.279 340 S C 1.117 175.611 174.600 -0.177 0.000 1.321 340 S CA -0.410 57.738 58.200 -0.086 0.000 1.054 340 S CB 0.498 63.662 63.200 -0.060 0.000 0.899 340 S HN 0.656 nan 8.310 nan 0.000 0.497 341 I N 4.556 124.928 120.570 -0.331 0.000 2.399 341 I HA -0.135 4.035 4.170 0.000 0.000 0.254 341 I C 1.478 177.407 176.117 -0.313 0.000 1.146 341 I CA 1.617 62.607 61.300 -0.517 0.000 1.412 341 I CB -0.435 36.903 38.000 -1.104 0.000 1.076 341 I HN 0.668 nan 8.210 nan 0.000 0.432 342 N N 0.121 118.700 118.700 -0.202 0.000 2.463 342 N HA -0.067 4.673 4.740 0.000 0.000 0.181 342 N C 0.332 175.790 175.510 -0.087 0.000 1.078 342 N CA 0.415 53.392 53.050 -0.121 0.000 0.902 342 N CB -0.297 38.143 38.487 -0.078 0.000 0.970 342 N HN 0.368 nan 8.380 nan 0.000 0.451 343 D N 1.263 121.610 120.400 -0.088 0.000 2.563 343 D HA 0.026 4.666 4.640 0.000 0.000 0.222 343 D C 1.022 177.286 176.300 -0.061 0.000 1.145 343 D CA -0.114 53.851 54.000 -0.059 0.000 1.001 343 D CB 0.226 40.998 40.800 -0.046 0.000 1.049 343 D HN 0.146 nan 8.370 nan 0.000 0.515 344 E N 2.464 122.629 120.200 -0.058 0.000 2.110 344 E HA -0.220 4.130 4.350 0.000 0.000 0.193 344 E C 1.595 178.173 176.600 -0.037 0.000 0.988 344 E CA 0.774 57.141 56.400 -0.054 0.000 0.804 344 E CB 0.305 29.977 29.700 -0.048 0.000 0.745 344 E HN 0.335 nan 8.360 nan 0.000 0.458 345 K N 0.552 120.935 120.400 -0.028 0.000 2.002 345 K HA -0.243 4.077 4.320 0.000 0.000 0.209 345 K C 2.134 178.724 176.600 -0.016 0.000 1.048 345 K CA 1.816 58.091 56.287 -0.019 0.000 0.930 345 K CB -0.077 32.414 32.500 -0.015 0.000 0.714 345 K HN -0.054 nan 8.250 nan 0.000 0.438 346 E N 0.764 120.953 120.200 -0.018 0.000 2.106 346 E HA -0.155 4.196 4.350 0.000 0.000 0.192 346 E C 1.878 178.469 176.600 -0.015 0.000 0.984 346 E CA 0.701 57.093 56.400 -0.013 0.000 0.806 346 E CB -0.227 29.465 29.700 -0.013 0.000 0.750 346 E HN 0.283 nan 8.360 nan 0.000 0.458 347 L N 0.183 121.388 121.223 -0.029 0.000 2.017 347 L HA -0.105 4.235 4.340 0.000 0.000 0.208 347 L C 2.121 178.981 176.870 -0.016 0.000 1.073 347 L CA 1.705 56.526 54.840 -0.033 0.000 0.745 347 L CB -0.559 41.462 42.059 -0.064 0.000 0.894 347 L HN 0.261 nan 8.230 nan 0.000 0.432 348 L N -0.774 120.440 121.223 -0.016 0.000 2.083 348 L HA -0.238 4.102 4.340 0.000 0.000 0.209 348 L C 2.601 179.472 176.870 0.002 0.000 1.083 348 L CA 1.470 56.306 54.840 -0.007 0.000 0.752 348 L CB -0.588 41.465 42.059 -0.009 0.000 0.899 348 L HN 0.278 nan 8.230 nan 0.000 0.433 349 K N 0.437 120.837 120.400 0.001 0.000 1.991 349 K HA -0.188 4.132 4.320 0.000 0.000 0.212 349 K C 1.920 178.528 176.600 0.013 0.000 1.049 349 K CA 2.039 58.330 56.287 0.007 0.000 0.932 349 K CB -0.286 32.217 32.500 0.005 0.000 0.717 349 K HN 0.275 nan 8.250 nan 0.000 0.441 350 V N -1.041 118.881 119.914 0.013 0.000 2.809 350 V HA -0.065 4.055 4.120 0.000 0.000 0.256 350 V C 1.933 178.043 176.094 0.027 0.000 1.080 350 V CA 1.307 63.619 62.300 0.020 0.000 1.102 350 V CB -0.583 31.251 31.823 0.018 0.000 0.705 350 V HN 0.218 nan 8.190 nan 0.000 0.475 351 L N -0.429 120.808 121.223 0.024 0.000 2.156 351 L HA 0.032 4.373 4.340 0.000 0.000 0.208 351 L C 2.976 179.866 176.870 0.034 0.000 1.095 351 L CA 1.465 56.324 54.840 0.032 0.000 0.770 351 L CB -0.368 41.708 42.059 0.028 0.000 0.914 351 L HN 0.225 nan 8.230 nan 0.000 0.439 352 R N -0.777 119.739 120.500 0.027 0.000 2.173 352 R HA 0.106 4.446 4.340 0.000 0.000 0.208 352 R C 0.331 176.650 176.300 0.031 0.000 1.035 352 R CA 0.474 56.590 56.100 0.027 0.000 1.004 352 R CB 0.396 30.707 30.300 0.020 0.000 0.917 352 R HN 0.206 nan 8.270 nan 0.000 0.462 353 E N 0.142 120.362 120.200 0.033 0.000 2.363 353 E HA 0.136 4.486 4.350 0.000 0.000 0.281 353 E C -1.577 175.048 176.600 0.041 0.000 0.953 353 E CA -0.606 55.817 56.400 0.037 0.000 0.778 353 E CB 1.787 31.507 29.700 0.033 0.000 1.220 353 E HN -0.146 nan 8.360 nan 0.000 0.431 354 K N 2.313 122.742 120.400 0.048 0.000 2.382 354 K HA 0.086 4.406 4.320 0.000 0.000 0.275 354 K C -0.661 175.970 176.600 0.052 0.000 1.009 354 K CA 0.180 56.496 56.287 0.049 0.000 0.970 354 K CB 0.657 33.190 32.500 0.056 0.000 0.934 354 K HN 0.416 nan 8.250 nan 0.000 0.479 355 E N 1.839 122.067 120.200 0.047 0.000 2.301 355 E HA 0.032 4.382 4.350 0.000 0.000 0.275 355 E C -0.854 175.790 176.600 0.073 0.000 1.030 355 E CA -0.565 55.870 56.400 0.059 0.000 0.852 355 E CB 0.724 30.449 29.700 0.041 0.000 1.060 355 E HN 0.464 nan 8.360 nan 0.000 0.401 356 H N 1.098 120.177 119.070 0.015 0.000 3.034 356 H HA 0.110 4.666 4.556 0.000 0.000 0.324 356 H C 1.214 176.549 175.328 0.012 0.000 1.015 356 H CA 1.689 57.746 56.048 0.014 0.000 1.429 356 H CB 0.275 30.043 29.762 0.010 0.000 1.429 356 H HN 0.683 nan 8.280 nan 0.000 0.585 357 G N 3.322 111.764 108.800 -0.596 0.000 2.184 357 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 357 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 357 G C 0.424 175.224 174.900 -0.166 0.000 0.975 357 G CA 0.356 45.205 45.100 -0.418 0.000 0.642 357 G HN 0.873 nan 8.290 nan 0.000 0.536 358 E N 0.333 120.475 120.200 -0.097 0.000 2.452 358 E HA 0.255 4.605 4.350 0.000 0.000 0.261 358 E C 1.150 177.732 176.600 -0.030 0.000 0.987 358 E CA -0.205 56.172 56.400 -0.039 0.000 0.926 358 E CB 0.107 29.803 29.700 -0.006 0.000 0.934 358 E HN 0.179 nan 8.360 nan 0.000 0.452 359 I N 2.718 123.276 120.570 -0.019 0.000 3.341 359 I HA 0.127 4.297 4.170 0.000 0.000 0.243 359 I C 0.399 176.523 176.117 0.010 0.000 1.094 359 I CA 0.566 61.862 61.300 -0.006 0.000 1.507 359 I CB -0.606 37.386 38.000 -0.013 0.000 1.441 359 I HN 0.389 nan 8.210 nan 0.000 0.465 360 K N 1.382 121.786 120.400 0.007 0.000 2.565 360 K HA 0.459 4.779 4.320 0.000 0.000 0.249 360 K C -1.303 175.301 176.600 0.007 0.000 0.958 360 K CA -0.239 56.055 56.287 0.012 0.000 0.806 360 K CB 1.191 33.697 32.500 0.009 0.000 1.194 360 K HN -0.082 nan 8.250 nan 0.000 0.434 361 I N 3.735 124.315 120.570 0.017 0.000 2.365 361 I HA 0.426 4.596 4.170 0.000 0.000 0.291 361 I C 0.326 176.459 176.117 0.026 0.000 1.004 361 I CA -0.544 60.768 61.300 0.019 0.000 1.311 361 I CB 1.233 39.248 38.000 0.026 0.000 1.401 361 I HN 0.572 nan 8.210 nan 0.000 0.491 362 R N 5.597 126.112 120.500 0.024 0.000 2.532 362 R HA 0.673 5.013 4.340 0.000 0.000 0.295 362 R C -0.795 175.575 176.300 0.115 0.000 0.968 362 R CA -0.667 55.465 56.100 0.054 0.000 0.916 362 R CB 1.522 31.797 30.300 -0.043 0.000 1.124 362 R HN 0.526 nan 8.270 nan 0.000 0.463 363 I N 4.829 125.512 120.570 0.188 0.000 2.336 363 I HA 0.209 4.379 4.170 0.000 0.000 0.292 363 I C -0.653 175.637 176.117 0.289 0.000 0.991 363 I CA -0.922 60.473 61.300 0.157 0.000 1.227 363 I CB 1.558 39.625 38.000 0.113 0.000 1.366 363 I HN 0.351 nan 8.210 nan 0.000 0.466 364 L N 7.333 128.653 121.223 0.162 0.000 2.275 364 L HA 0.447 4.788 4.340 0.000 0.000 0.288 364 L C -1.350 175.502 176.870 -0.030 0.000 1.046 364 L CA -0.098 54.839 54.840 0.162 0.000 0.805 364 L CB 0.588 42.744 42.059 0.163 0.000 1.193 364 L HN 0.388 nan 8.230 nan 0.000 0.426 365 W N 5.555 126.841 121.300 -0.023 0.000 2.338 365 W HA 0.580 5.241 4.660 0.000 0.000 0.307 365 W C 0.076 176.581 176.519 -0.024 0.000 1.167 365 W CA -0.108 57.236 57.345 -0.002 0.000 1.208 365 W CB 0.779 30.252 29.460 0.022 0.000 1.228 365 W HN 0.660 nan 8.180 nan 0.000 0.499 366 E N 0.000 120.289 120.200 0.148 0.000 2.725 366 E HA 0.000 4.350 4.350 0.000 0.000 0.291 366 E CA 0.000 56.453 56.400 0.088 0.000 0.976 366 E CB 0.000 29.723 29.700 0.038 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440