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 1cev_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKPISIIGVP MDLGQTRRGV DMGPSAMRYA GVIERLERLH YDIEDLGDIP DATA SEQUENCE IGKAERLHEQ GDSRLRNLKA VAEANEKLAA AVDQVVQRGR FPLVLGGDHS DATA SEQUENCE IAIGTLAGVA KHYERLGVIW YDAHGDVNTA ETSPSGNIHG MPLAASLGFG DATA SEQUENCE HPALTQIGGY SPKIKPEHVV LIGVRSLDEG EKKFIREKGI KIYTMHEVDR DATA SEQUENCE LGMTRVMEET IAYLKERTDG VHLSLDLDGL DPSDAPGVGT PVIGGLTYRE DATA SEQUENCE SHLAMEMLAE AQIITSAEFV EVNPILDERN KTASVAVALM GSLFGEKLM 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 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 0.457 120.958 120.400 0.169 0.000 2.126 2 K HA 0.735 5.055 4.320 0.000 0.000 0.257 2 K C -2.889 173.835 176.600 0.206 0.000 1.007 2 K CA -1.184 55.204 56.287 0.168 0.000 0.928 2 K CB 0.394 33.003 32.500 0.182 0.000 1.013 2 K HN 0.337 nan 8.250 nan 0.000 0.473 3 P HA 0.180 nan 4.420 nan 0.000 0.272 3 P C -0.642 176.736 177.300 0.130 0.000 1.240 3 P CA -0.215 62.967 63.100 0.136 0.000 0.791 3 P CB 0.470 32.222 31.700 0.087 0.000 0.978 4 I N 0.149 120.745 120.570 0.043 0.000 2.530 4 I HA 0.330 4.500 4.170 0.000 0.000 0.297 4 I C -0.192 175.931 176.117 0.010 0.000 1.011 4 I CA -0.405 60.891 61.300 -0.006 0.000 1.107 4 I CB 1.952 39.751 38.000 -0.336 0.000 1.285 4 I HN 0.125 nan 8.210 nan 0.000 0.436 5 S N 5.859 121.597 115.700 0.064 0.000 2.659 5 S HA 0.571 5.041 4.470 0.000 0.000 0.312 5 S C -0.393 174.236 174.600 0.048 0.000 1.114 5 S CA -0.483 57.742 58.200 0.042 0.000 1.063 5 S CB 1.109 64.340 63.200 0.052 0.000 0.996 5 S HN 0.331 nan 8.310 nan 0.000 0.478 6 I N 3.847 124.426 120.570 0.014 0.000 2.396 6 I HA 0.437 4.607 4.170 0.000 0.000 0.292 6 I C -0.565 175.571 176.117 0.031 0.000 0.999 6 I CA -0.387 60.925 61.300 0.020 0.000 1.310 6 I CB 0.925 38.915 38.000 -0.017 0.000 1.404 6 I HN 0.467 nan 8.210 nan 0.000 0.496 7 I N 4.935 125.533 120.570 0.047 0.000 2.499 7 I HA 0.404 4.574 4.170 0.000 0.000 0.288 7 I C 0.230 176.374 176.117 0.045 0.000 1.048 7 I CA -0.447 60.879 61.300 0.043 0.000 1.062 7 I CB 2.026 40.055 38.000 0.050 0.000 1.238 7 I HN 0.572 nan 8.210 nan 0.000 0.426 8 G N 4.928 113.749 108.800 0.035 0.000 2.371 8 G HA2 0.609 4.569 3.960 0.000 0.000 0.326 8 G HA3 0.609 4.569 3.960 0.000 0.000 0.326 8 G C -0.782 174.138 174.900 0.034 0.000 1.127 8 G CA -0.363 44.758 45.100 0.034 0.000 0.885 8 G HN 0.351 nan 8.290 nan 0.000 0.477 9 V N 3.461 123.396 119.914 0.035 0.000 2.380 9 V HA 0.267 4.387 4.120 0.000 0.000 0.268 9 V C -2.028 174.083 176.094 0.029 0.000 1.008 9 V CA -1.387 60.934 62.300 0.034 0.000 0.823 9 V CB 1.733 33.582 31.823 0.042 0.000 1.053 9 V HN 0.714 nan 8.190 nan 0.000 0.446 10 P HA 0.074 nan 4.420 nan 0.000 0.231 10 P C -0.146 177.166 177.300 0.019 0.000 1.756 10 P CA 0.213 63.324 63.100 0.018 0.000 0.990 10 P CB 0.248 31.958 31.700 0.016 0.000 1.973 11 M N 1.904 121.518 119.600 0.023 0.000 2.157 11 M HA 0.276 4.756 4.480 0.000 0.000 0.354 11 M C -0.665 175.650 176.300 0.025 0.000 1.170 11 M CA -0.091 55.227 55.300 0.030 0.000 1.060 11 M CB 0.912 33.538 32.600 0.043 0.000 1.615 11 M HN -0.211 nan 8.290 nan 0.000 0.460 12 D N 5.601 126.017 120.400 0.027 0.000 2.735 12 D HA 0.244 4.884 4.640 0.000 0.000 0.291 12 D C -0.804 175.523 176.300 0.045 0.000 1.205 12 D CA -0.107 53.907 54.000 0.022 0.000 0.777 12 D CB 0.237 41.041 40.800 0.006 0.000 1.234 12 D HN 0.684 nan 8.370 nan 0.000 0.520 13 L N 1.044 122.314 121.223 0.078 0.000 2.984 13 L HA 0.470 4.810 4.340 0.000 0.000 0.246 13 L C 1.362 178.299 176.870 0.111 0.000 1.268 13 L CA -0.569 54.318 54.840 0.079 0.000 1.054 13 L CB 0.823 42.914 42.059 0.054 0.000 1.393 13 L HN 0.198 nan 8.230 nan 0.000 0.532 14 G N -0.737 108.174 108.800 0.185 0.000 2.588 14 G HA2 0.028 3.988 3.960 0.000 0.000 0.278 14 G HA3 0.028 3.988 3.960 0.000 0.000 0.278 14 G C 0.535 175.484 174.900 0.081 0.000 1.307 14 G CA -0.218 44.998 45.100 0.194 0.000 1.016 14 G HN 0.283 nan 8.290 nan 0.000 0.503 15 Q N -1.269 118.558 119.800 0.044 0.000 2.077 15 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 15 Q C 1.167 177.186 176.000 0.032 0.000 0.989 15 Q CA 1.765 57.580 55.803 0.020 0.000 0.853 15 Q CB -0.223 28.518 28.738 0.005 0.000 0.907 15 Q HN 0.616 nan 8.270 nan 0.000 0.418 16 T N -1.674 112.909 114.554 0.049 0.000 2.887 16 T HA 0.539 4.889 4.350 0.000 0.000 0.288 16 T C -0.609 174.118 174.700 0.044 0.000 1.021 16 T CA -1.077 61.046 62.100 0.037 0.000 1.000 16 T CB 1.876 70.761 68.868 0.029 0.000 1.034 16 T HN 0.152 nan 8.240 nan 0.000 0.467 17 R N 0.862 121.378 120.500 0.028 0.000 2.734 17 R HA 0.266 4.607 4.340 0.000 0.000 0.266 17 R C 0.958 177.260 176.300 0.004 0.000 1.044 17 R CA -0.078 56.032 56.100 0.017 0.000 1.128 17 R CB 0.450 30.756 30.300 0.010 0.000 1.010 17 R HN 0.685 nan 8.270 nan 0.000 0.461 18 R N 0.460 120.950 120.500 -0.017 0.000 2.531 18 R HA 0.147 4.487 4.340 0.000 0.000 0.316 18 R C 0.778 177.060 176.300 -0.031 0.000 0.955 18 R CA 0.456 56.537 56.100 -0.032 0.000 1.120 18 R CB 1.282 31.537 30.300 -0.076 0.000 1.361 18 R HN 1.026 nan 8.270 nan 0.000 0.534 19 G N 1.287 110.073 108.800 -0.023 0.000 2.179 19 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 19 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 19 G C 0.961 175.846 174.900 -0.025 0.000 0.977 19 G CA 0.597 45.684 45.100 -0.021 0.000 0.641 19 G HN 0.250 nan 8.290 nan 0.000 0.533 20 V N -0.292 119.602 119.914 -0.034 0.000 3.078 20 V HA -0.009 4.111 4.120 0.000 0.000 0.265 20 V C 2.392 178.474 176.094 -0.019 0.000 1.122 20 V CA 2.214 64.494 62.300 -0.034 0.000 1.141 20 V CB -0.375 31.414 31.823 -0.057 0.000 0.735 20 V HN 0.578 nan 8.190 nan 0.000 0.498 21 D N 0.930 121.323 120.400 -0.012 0.000 2.218 21 D HA -0.249 4.391 4.640 0.000 0.000 0.204 21 D C 1.847 178.146 176.300 -0.002 0.000 0.976 21 D CA 1.565 55.564 54.000 -0.002 0.000 0.853 21 D CB -0.344 40.457 40.800 0.002 0.000 0.939 21 D HN 0.518 nan 8.370 nan 0.000 0.481 22 M N 0.526 120.120 119.600 -0.008 0.000 2.659 22 M HA 0.149 4.629 4.480 0.000 0.000 0.243 22 M C 2.149 178.444 176.300 -0.009 0.000 1.111 22 M CA 0.515 55.809 55.300 -0.010 0.000 1.070 22 M CB 0.157 32.744 32.600 -0.021 0.000 1.525 22 M HN 0.084 nan 8.290 nan 0.000 0.517 23 G N 2.277 111.074 108.800 -0.006 0.000 2.514 23 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 23 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 23 G C -1.011 173.896 174.900 0.011 0.000 1.198 23 G CA 0.805 45.906 45.100 0.001 0.000 0.780 23 G HN 0.327 nan 8.290 nan 0.000 0.565 24 P HA -0.129 nan 4.420 nan 0.000 0.215 24 P C 2.336 179.651 177.300 0.025 0.000 1.157 24 P CA 2.030 65.143 63.100 0.022 0.000 0.874 24 P CB -0.147 31.567 31.700 0.022 0.000 0.790 25 S N -0.956 114.759 115.700 0.024 0.000 2.356 25 S HA -0.188 4.282 4.470 0.000 0.000 0.223 25 S C 1.989 176.624 174.600 0.058 0.000 1.032 25 S CA 1.514 59.737 58.200 0.039 0.000 1.005 25 S CB -1.108 62.107 63.200 0.026 0.000 0.867 25 S HN 0.065 nan 8.310 nan 0.000 0.449 26 A N 1.448 124.281 122.820 0.022 0.000 1.902 26 A HA -0.009 4.311 4.320 0.000 0.000 0.217 26 A C 2.305 179.929 177.584 0.067 0.000 1.181 26 A CA 1.714 53.758 52.037 0.012 0.000 0.623 26 A CB -0.678 18.302 19.000 -0.033 0.000 0.818 26 A HN 0.650 nan 8.150 nan 0.000 0.443 27 M N -1.379 118.247 119.600 0.043 0.000 2.229 27 M HA -0.110 4.371 4.480 0.000 0.000 0.264 27 M C 2.349 178.668 176.300 0.033 0.000 1.063 27 M CA 1.227 56.545 55.300 0.030 0.000 1.114 27 M CB -0.252 32.351 32.600 0.006 0.000 1.387 27 M HN 0.354 nan 8.290 nan 0.000 0.420 28 R N -0.888 119.639 120.500 0.046 0.000 2.075 28 R HA -0.154 4.186 4.340 0.000 0.000 0.232 28 R C 2.141 178.476 176.300 0.058 0.000 1.126 28 R CA 1.459 57.578 56.100 0.031 0.000 0.963 28 R CB -0.454 29.864 30.300 0.030 0.000 0.858 28 R HN 0.319 nan 8.270 nan 0.000 0.435 29 Y N 1.092 121.377 120.300 -0.026 0.000 2.207 29 Y HA -0.186 4.365 4.550 0.000 0.000 0.287 29 Y C 2.022 177.905 175.900 -0.028 0.000 1.156 29 Y CA 1.387 59.473 58.100 -0.024 0.000 1.182 29 Y CB -0.159 38.290 38.460 -0.019 0.000 0.979 29 Y HN 0.048 nan 8.280 nan 0.000 0.521 30 A N -0.332 122.608 122.820 0.200 0.000 2.239 30 A HA 0.262 4.583 4.320 0.000 0.000 0.209 30 A C 1.713 179.300 177.584 0.005 0.000 1.171 30 A CA 0.907 53.007 52.037 0.105 0.000 0.768 30 A CB -1.463 17.583 19.000 0.077 0.000 0.790 30 A HN 0.960 nan 8.150 nan 0.000 0.478 31 G N -1.428 107.355 108.800 -0.028 0.000 2.204 31 G HA2 -0.206 3.755 3.960 0.000 0.000 0.244 31 G HA3 -0.206 3.755 3.960 0.000 0.000 0.244 31 G C 0.862 175.723 174.900 -0.066 0.000 1.062 31 G CA 0.689 45.753 45.100 -0.059 0.000 0.798 31 G HN 1.083 nan 8.290 nan 0.000 0.496 32 V N 0.308 120.181 119.914 -0.069 0.000 2.332 32 V HA -0.180 3.941 4.120 0.000 0.000 0.248 32 V C 2.624 178.644 176.094 -0.122 0.000 1.055 32 V CA 2.439 64.676 62.300 -0.104 0.000 1.038 32 V CB -0.315 31.439 31.823 -0.114 0.000 0.651 32 V HN 0.506 nan 8.190 nan 0.000 0.450 33 I N 0.260 120.770 120.570 -0.100 0.000 2.142 33 I HA -0.192 3.978 4.170 0.000 0.000 0.240 33 I C 2.567 178.627 176.117 -0.094 0.000 1.078 33 I CA 1.944 63.183 61.300 -0.101 0.000 1.343 33 I CB -1.540 36.416 38.000 -0.073 0.000 1.046 33 I HN 0.393 nan 8.210 nan 0.000 0.405 34 E N 0.344 120.497 120.200 -0.079 0.000 2.085 34 E HA -0.237 4.113 4.350 0.000 0.000 0.194 34 E C 2.235 178.791 176.600 -0.074 0.000 0.994 34 E CA 1.084 57.442 56.400 -0.070 0.000 0.801 34 E CB -0.339 29.321 29.700 -0.066 0.000 0.743 34 E HN 0.224 nan 8.360 nan 0.000 0.453 35 R N 0.542 120.994 120.500 -0.080 0.000 2.083 35 R HA -0.051 4.289 4.340 0.000 0.000 0.237 35 R C 2.005 178.256 176.300 -0.082 0.000 1.137 35 R CA 1.297 57.353 56.100 -0.074 0.000 0.951 35 R CB -0.498 29.757 30.300 -0.074 0.000 0.851 35 R HN 0.217 nan 8.270 nan 0.000 0.434 36 L N -0.099 121.048 121.223 -0.126 0.000 2.156 36 L HA -0.054 4.286 4.340 0.000 0.000 0.208 36 L C 2.221 179.074 176.870 -0.028 0.000 1.095 36 L CA 1.331 56.081 54.840 -0.149 0.000 0.770 36 L CB -0.455 41.380 42.059 -0.374 0.000 0.914 36 L HN 0.293 nan 8.230 nan 0.000 0.439 37 E N 0.291 120.457 120.200 -0.057 0.000 2.077 37 E HA -0.198 4.152 4.350 0.000 0.000 0.193 37 E C 2.304 178.846 176.600 -0.096 0.000 0.989 37 E CA 0.897 57.275 56.400 -0.038 0.000 0.800 37 E CB -0.036 29.640 29.700 -0.041 0.000 0.746 37 E HN 0.400 nan 8.360 nan 0.000 0.452 38 R N 0.419 120.843 120.500 -0.127 0.000 2.159 38 R HA -0.082 4.258 4.340 0.000 0.000 0.237 38 R C 2.038 178.065 176.300 -0.456 0.000 1.131 38 R CA 0.763 56.730 56.100 -0.223 0.000 0.982 38 R CB -0.180 30.039 30.300 -0.135 0.000 0.868 38 R HN 0.197 nan 8.270 nan 0.000 0.453 39 L N -0.327 120.743 121.223 -0.255 0.000 2.599 39 L HA 0.042 4.382 4.340 0.000 0.000 0.230 39 L C -0.309 176.367 176.870 -0.324 0.000 1.141 39 L CA 0.336 55.046 54.840 -0.217 0.000 0.877 39 L CB -0.499 41.657 42.059 0.162 0.000 1.009 39 L HN 0.407 nan 8.230 nan 0.000 0.447 40 H N -4.392 114.658 119.070 -0.034 0.000 2.941 40 H HA -0.184 4.372 4.556 0.000 0.000 0.279 40 H C -0.536 174.691 175.328 -0.169 0.000 1.247 40 H CA 0.054 56.040 56.048 -0.104 0.000 1.129 40 H CB -2.439 27.239 29.762 -0.140 0.000 1.313 40 H HN 0.240 nan 8.280 nan 0.000 0.384 41 Y N 0.783 121.066 120.300 -0.029 0.000 2.320 41 Y HA 0.253 4.803 4.550 0.000 0.000 0.324 41 Y C 0.846 176.714 175.900 -0.054 0.000 1.190 41 Y CA -0.643 57.421 58.100 -0.060 0.000 1.215 41 Y CB 0.817 39.178 38.460 -0.165 0.000 1.221 41 Y HN 0.221 nan 8.280 nan 0.000 0.486 42 D N 3.851 124.331 120.400 0.133 0.000 2.380 42 D HA 0.242 4.882 4.640 0.000 0.000 0.230 42 D C -1.085 175.249 176.300 0.057 0.000 1.154 42 D CA 0.021 54.062 54.000 0.068 0.000 0.859 42 D CB 0.109 40.941 40.800 0.054 0.000 1.045 42 D HN 0.547 nan 8.370 nan 0.000 0.495 43 I N 2.274 122.852 120.570 0.014 0.000 2.647 43 I HA 0.439 4.609 4.170 0.000 0.000 0.295 43 I C -1.224 174.876 176.117 -0.028 0.000 1.078 43 I CA -0.737 60.542 61.300 -0.035 0.000 1.048 43 I CB 1.819 39.752 38.000 -0.111 0.000 1.239 43 I HN 0.440 nan 8.210 nan 0.000 0.421 44 E N 4.621 124.807 120.200 -0.025 0.000 2.336 44 E HA 0.412 4.762 4.350 0.000 0.000 0.267 44 E C -1.770 174.819 176.600 -0.018 0.000 0.906 44 E CA -0.889 55.502 56.400 -0.014 0.000 0.781 44 E CB 2.273 31.973 29.700 0.001 0.000 1.261 44 E HN 0.340 nan 8.360 nan 0.000 0.436 45 D N 2.587 122.979 120.400 -0.014 0.000 2.460 45 D HA 0.194 4.834 4.640 0.000 0.000 0.232 45 D C 0.450 176.751 176.300 0.002 0.000 1.079 45 D CA -0.523 53.472 54.000 -0.010 0.000 0.864 45 D CB 1.185 41.976 40.800 -0.015 0.000 1.048 45 D HN 0.590 nan 8.370 nan 0.000 0.523 46 L N 2.815 124.043 121.223 0.009 0.000 2.465 46 L HA 0.164 4.504 4.340 0.000 0.000 0.224 46 L C 1.574 178.453 176.870 0.014 0.000 1.145 46 L CA 0.652 55.501 54.840 0.014 0.000 0.834 46 L CB -0.670 41.402 42.059 0.021 0.000 0.944 46 L HN 0.678 nan 8.230 nan 0.000 0.451 47 G N -0.166 108.641 108.800 0.013 0.000 2.451 47 G HA2 -0.178 3.783 3.960 0.000 0.000 0.208 47 G HA3 -0.178 3.783 3.960 0.000 0.000 0.208 47 G C -1.258 173.654 174.900 0.019 0.000 1.248 47 G CA -0.575 44.534 45.100 0.014 0.000 0.989 47 G HN 0.115 nan 8.290 nan 0.000 0.559 48 D N 0.144 120.556 120.400 0.019 0.000 2.342 48 D HA 0.609 5.249 4.640 0.000 0.000 0.243 48 D C 0.390 176.704 176.300 0.023 0.000 1.019 48 D CA -0.505 53.508 54.000 0.022 0.000 0.864 48 D CB 1.466 42.278 40.800 0.020 0.000 1.315 48 D HN 0.418 nan 8.370 nan 0.000 0.468 49 I N 2.987 123.572 120.570 0.026 0.000 2.496 49 I HA 0.150 4.320 4.170 0.000 0.000 0.285 49 I C -1.901 174.230 176.117 0.024 0.000 1.080 49 I CA -1.873 59.443 61.300 0.027 0.000 1.404 49 I CB 0.370 38.389 38.000 0.031 0.000 1.403 49 I HN 0.024 nan 8.210 nan 0.000 0.539 50 P HA 0.268 nan 4.420 nan 0.000 0.276 50 P C -0.876 176.436 177.300 0.020 0.000 1.230 50 P CA -0.192 62.919 63.100 0.019 0.000 0.776 50 P CB 1.244 32.954 31.700 0.017 0.000 0.888 51 I N 2.246 122.827 120.570 0.019 0.000 2.406 51 I HA 0.316 4.486 4.170 0.000 0.000 0.290 51 I C 1.203 177.329 176.117 0.016 0.000 0.999 51 I CA -0.580 60.732 61.300 0.019 0.000 1.124 51 I CB 1.189 39.202 38.000 0.021 0.000 1.289 51 I HN 0.386 nan 8.210 nan 0.000 0.441 52 G N 5.422 114.231 108.800 0.015 0.000 2.594 52 G HA2 0.256 4.216 3.960 0.000 0.000 0.243 52 G HA3 0.256 4.216 3.960 0.000 0.000 0.243 52 G C 0.131 175.039 174.900 0.013 0.000 1.229 52 G CA -0.552 44.556 45.100 0.012 0.000 0.843 52 G HN 0.752 nan 8.290 nan 0.000 0.578 53 K N -0.236 120.171 120.400 0.012 0.000 2.219 53 K HA 0.595 4.915 4.320 0.000 0.000 0.258 53 K C 0.209 176.816 176.600 0.012 0.000 1.008 53 K CA -0.255 56.039 56.287 0.012 0.000 0.928 53 K CB 0.853 33.360 32.500 0.012 0.000 0.983 53 K HN 0.457 nan 8.250 nan 0.000 0.484 54 A N 1.604 124.432 122.820 0.013 0.000 2.302 54 A HA 0.150 4.470 4.320 0.000 0.000 0.285 54 A C -0.346 177.244 177.584 0.010 0.000 1.105 54 A CA -0.836 51.208 52.037 0.012 0.000 0.816 54 A CB 0.119 19.128 19.000 0.015 0.000 1.067 54 A HN 0.870 nan 8.150 nan 0.000 0.489 55 E N 1.482 121.686 120.200 0.006 0.000 2.344 55 E HA 0.249 4.599 4.350 0.000 0.000 0.270 55 E C 0.201 176.805 176.600 0.007 0.000 1.021 55 E CA -0.290 56.114 56.400 0.005 0.000 0.887 55 E CB 1.139 30.838 29.700 -0.002 0.000 0.997 55 E HN 0.639 nan 8.360 nan 0.000 0.429 56 R N 2.048 122.556 120.500 0.013 0.000 1.909 56 R HA 0.147 4.487 4.340 0.000 0.000 0.181 56 R C 1.307 177.606 176.300 -0.001 0.000 1.604 56 R CA 0.613 56.722 56.100 0.015 0.000 1.298 56 R CB -0.233 30.087 30.300 0.033 0.000 0.937 56 R HN 0.632 nan 8.270 nan 0.000 0.490 57 L N -2.250 118.974 121.223 0.002 0.000 2.769 57 L HA 0.223 4.563 4.340 0.000 0.000 0.175 57 L C 0.264 177.054 176.870 -0.133 0.000 1.099 57 L CA 0.423 55.214 54.840 -0.080 0.000 0.876 57 L CB 0.123 42.117 42.059 -0.108 0.000 1.498 57 L HN 0.322 nan 8.230 nan 0.000 0.499 58 H N 2.080 121.150 119.070 0.001 0.000 2.930 58 H HA 0.298 4.854 4.556 0.000 0.000 0.307 58 H C -0.612 174.717 175.328 0.001 0.000 1.247 58 H CA 0.097 56.146 56.048 0.001 0.000 1.181 58 H CB -0.225 29.538 29.762 0.002 0.000 1.390 58 H HN 0.303 nan 8.280 nan 0.000 0.549 59 E N 1.427 121.661 120.200 0.056 0.000 2.187 59 E HA 0.160 4.510 4.350 0.000 0.000 0.268 59 E C 0.116 176.726 176.600 0.017 0.000 0.896 59 E CA -0.886 55.537 56.400 0.039 0.000 0.766 59 E CB 2.007 31.723 29.700 0.027 0.000 1.142 59 E HN 0.233 nan 8.360 nan 0.000 0.408 60 Q N 1.256 121.068 119.800 0.019 0.000 2.271 60 Q HA 0.456 4.797 4.340 0.000 0.000 0.273 60 Q C 0.363 176.365 176.000 0.003 0.000 1.051 60 Q CA 0.136 55.945 55.803 0.011 0.000 0.901 60 Q CB 1.243 29.990 28.738 0.014 0.000 1.174 60 Q HN 0.826 nan 8.270 nan 0.000 0.385 61 G N 1.638 110.436 108.800 -0.003 0.000 2.795 61 G HA2 0.313 4.273 3.960 0.000 0.000 0.127 61 G HA3 0.313 4.273 3.960 0.000 0.000 0.127 61 G C -1.561 173.333 174.900 -0.011 0.000 1.203 61 G CA -0.238 44.855 45.100 -0.010 0.000 1.145 61 G HN 0.517 nan 8.290 nan 0.000 0.580 62 D N -1.741 118.647 120.400 -0.019 0.000 2.736 62 D HA 0.517 5.157 4.640 0.000 0.000 0.223 62 D C 1.081 177.367 176.300 -0.023 0.000 1.231 62 D CA 0.273 54.264 54.000 -0.015 0.000 0.818 62 D CB 1.842 42.636 40.800 -0.010 0.000 1.587 62 D HN 0.389 nan 8.370 nan 0.000 0.463 63 S N 1.966 117.654 115.700 -0.019 0.000 2.439 63 S HA 0.036 4.506 4.470 0.000 0.000 0.224 63 S C 1.624 176.207 174.600 -0.027 0.000 1.029 63 S CA 0.074 58.260 58.200 -0.024 0.000 0.946 63 S CB -0.016 63.171 63.200 -0.021 0.000 0.797 63 S HN 0.493 nan 8.310 nan 0.000 0.504 64 R N 0.618 121.107 120.500 -0.018 0.000 2.241 64 R HA 0.213 4.553 4.340 0.000 0.000 0.224 64 R C -0.233 176.050 176.300 -0.029 0.000 1.101 64 R CA 0.750 56.841 56.100 -0.015 0.000 0.995 64 R CB -0.252 30.053 30.300 0.009 0.000 0.870 64 R HN 0.385 nan 8.270 nan 0.000 0.463 65 L N 1.746 122.944 121.223 -0.042 0.000 2.534 65 L HA 0.285 4.625 4.340 0.000 0.000 0.259 65 L C -0.801 176.026 176.870 -0.072 0.000 1.108 65 L CA -0.802 53.996 54.840 -0.069 0.000 0.905 65 L CB 1.440 43.440 42.059 -0.098 0.000 1.138 65 L HN -0.094 nan 8.230 nan 0.000 0.475 66 R N 3.154 123.613 120.500 -0.069 0.000 2.502 66 R HA 0.059 4.400 4.340 0.000 0.000 0.292 66 R C 0.403 176.674 176.300 -0.047 0.000 0.998 66 R CA 0.011 56.079 56.100 -0.054 0.000 1.056 66 R CB -0.070 30.198 30.300 -0.054 0.000 0.939 66 R HN 0.585 nan 8.270 nan 0.000 0.411 67 N N 1.395 120.074 118.700 -0.035 0.000 2.727 67 N HA -0.221 4.519 4.740 0.000 0.000 0.249 67 N C 0.935 176.419 175.510 -0.042 0.000 1.048 67 N CA 0.578 53.612 53.050 -0.027 0.000 0.714 67 N CB -0.682 37.801 38.487 -0.007 0.000 0.959 67 N HN 0.454 nan 8.380 nan 0.000 0.544 68 L N 0.806 121.986 121.223 -0.071 0.000 2.042 68 L HA -0.125 4.215 4.340 0.000 0.000 0.210 68 L C 2.346 179.164 176.870 -0.086 0.000 1.076 68 L CA 2.283 57.057 54.840 -0.110 0.000 0.749 68 L CB -0.387 41.558 42.059 -0.190 0.000 0.893 68 L HN 0.319 nan 8.230 nan 0.000 0.432 69 K N -0.851 119.512 120.400 -0.062 0.000 2.002 69 K HA -0.160 4.161 4.320 0.000 0.000 0.209 69 K C 2.040 178.628 176.600 -0.021 0.000 1.048 69 K CA 1.461 57.725 56.287 -0.038 0.000 0.930 69 K CB -0.349 32.136 32.500 -0.024 0.000 0.714 69 K HN 0.435 nan 8.250 nan 0.000 0.438 70 A N 0.585 123.396 122.820 -0.014 0.000 1.908 70 A HA -0.128 4.193 4.320 0.000 0.000 0.218 70 A C 2.268 179.853 177.584 0.002 0.000 1.181 70 A CA 1.764 53.800 52.037 -0.002 0.000 0.627 70 A CB -0.731 18.271 19.000 0.003 0.000 0.818 70 A HN 0.200 nan 8.150 nan 0.000 0.445 71 V N -0.266 119.645 119.914 -0.004 0.000 2.295 71 V HA -0.245 3.875 4.120 0.000 0.000 0.246 71 V C 3.074 179.168 176.094 0.001 0.000 1.049 71 V CA 2.032 64.335 62.300 0.004 0.000 1.024 71 V CB -1.207 30.613 31.823 -0.004 0.000 0.648 71 V HN 0.631 nan 8.190 nan 0.000 0.447 72 A N -0.407 122.403 122.820 -0.017 0.000 1.877 72 A HA -0.241 4.079 4.320 0.000 0.000 0.216 72 A C 2.154 179.739 177.584 0.001 0.000 1.186 72 A CA 1.897 53.926 52.037 -0.014 0.000 0.620 72 A CB -0.506 18.475 19.000 -0.032 0.000 0.822 72 A HN 0.634 nan 8.150 nan 0.000 0.443 73 E N -0.221 119.980 120.200 0.002 0.000 2.077 73 E HA -0.122 4.228 4.350 0.000 0.000 0.193 73 E C 2.307 178.916 176.600 0.016 0.000 0.989 73 E CA 0.949 57.354 56.400 0.009 0.000 0.800 73 E CB -0.298 29.407 29.700 0.008 0.000 0.746 73 E HN 0.621 nan 8.360 nan 0.000 0.452 74 A N 1.814 124.644 122.820 0.017 0.000 1.898 74 A HA -0.182 4.138 4.320 0.000 0.000 0.216 74 A C 1.940 179.541 177.584 0.029 0.000 1.181 74 A CA 1.241 53.292 52.037 0.024 0.000 0.620 74 A CB -0.394 18.622 19.000 0.026 0.000 0.819 74 A HN 0.131 nan 8.150 nan 0.000 0.442 75 N N -0.531 118.186 118.700 0.028 0.000 2.244 75 N HA -0.147 4.593 4.740 0.000 0.000 0.183 75 N C 1.725 177.252 175.510 0.029 0.000 1.016 75 N CA 1.477 54.546 53.050 0.032 0.000 0.866 75 N CB -0.158 38.346 38.487 0.029 0.000 0.980 75 N HN 0.582 nan 8.380 nan 0.000 0.430 76 E N 1.541 121.756 120.200 0.024 0.000 2.072 76 E HA -0.073 4.277 4.350 0.000 0.000 0.191 76 E C 1.650 178.271 176.600 0.035 0.000 0.985 76 E CA 1.296 57.712 56.400 0.028 0.000 0.801 76 E CB 0.094 29.808 29.700 0.024 0.000 0.750 76 E HN 0.272 nan 8.360 nan 0.000 0.452 77 K N -0.166 120.254 120.400 0.032 0.000 2.057 77 K HA -0.134 4.186 4.320 0.000 0.000 0.206 77 K C 2.151 178.775 176.600 0.039 0.000 1.050 77 K CA 1.144 57.452 56.287 0.034 0.000 0.935 77 K CB -0.296 32.221 32.500 0.029 0.000 0.715 77 K HN 0.139 nan 8.250 nan 0.000 0.439 78 L N 1.466 122.713 121.223 0.040 0.000 2.046 78 L HA -0.119 4.221 4.340 0.000 0.000 0.208 78 L C 2.266 179.166 176.870 0.050 0.000 1.077 78 L CA 1.792 56.659 54.840 0.044 0.000 0.747 78 L CB -0.745 41.342 42.059 0.046 0.000 0.896 78 L HN 0.127 nan 8.230 nan 0.000 0.432 79 A N -0.322 122.529 122.820 0.052 0.000 1.883 79 A HA -0.151 4.169 4.320 0.000 0.000 0.217 79 A C 2.472 180.104 177.584 0.081 0.000 1.186 79 A CA 2.133 54.211 52.037 0.068 0.000 0.624 79 A CB -1.268 17.771 19.000 0.065 0.000 0.822 79 A HN 0.613 nan 8.150 nan 0.000 0.444 80 A N -0.188 122.673 122.820 0.068 0.000 1.858 80 A HA 0.149 4.469 4.320 0.000 0.000 0.216 80 A C 2.556 180.178 177.584 0.063 0.000 1.190 80 A CA 2.289 54.366 52.037 0.067 0.000 0.617 80 A CB -1.177 17.854 19.000 0.052 0.000 0.827 80 A HN 1.138 nan 8.150 nan 0.000 0.443 81 A N -0.633 122.219 122.820 0.052 0.000 1.908 81 A HA -0.046 4.274 4.320 0.000 0.000 0.218 81 A C 2.250 179.862 177.584 0.047 0.000 1.181 81 A CA 1.956 54.021 52.037 0.046 0.000 0.627 81 A CB -1.002 18.023 19.000 0.041 0.000 0.818 81 A HN 0.421 nan 8.150 nan 0.000 0.445 82 V N 0.589 120.534 119.914 0.052 0.000 2.358 82 V HA -0.234 3.886 4.120 0.000 0.000 0.246 82 V C 2.430 178.551 176.094 0.046 0.000 1.047 82 V CA 2.338 64.664 62.300 0.044 0.000 1.035 82 V CB -0.768 31.082 31.823 0.044 0.000 0.658 82 V HN 0.687 nan 8.190 nan 0.000 0.452 83 D N -0.271 120.188 120.400 0.098 0.000 2.104 83 D HA -0.236 4.404 4.640 0.000 0.000 0.194 83 D C 2.181 178.540 176.300 0.098 0.000 0.994 83 D CA 1.636 55.741 54.000 0.175 0.000 0.830 83 D CB -0.075 40.841 40.800 0.194 0.000 0.959 83 D HN 0.332 nan 8.370 nan 0.000 0.452 84 Q N -0.150 119.692 119.800 0.069 0.000 2.084 84 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 84 Q C 2.300 178.310 176.000 0.016 0.000 0.978 84 Q CA 0.840 56.670 55.803 0.046 0.000 0.844 84 Q CB -0.457 28.306 28.738 0.042 0.000 0.898 84 Q HN 0.226 nan 8.270 nan 0.000 0.426 85 V N -0.696 119.223 119.914 0.009 0.000 2.287 85 V HA -0.247 3.873 4.120 0.000 0.000 0.248 85 V C 2.182 178.256 176.094 -0.034 0.000 1.053 85 V CA 1.662 63.964 62.300 0.003 0.000 1.027 85 V CB -0.611 31.222 31.823 0.016 0.000 0.646 85 V HN 0.190 nan 8.190 nan 0.000 0.447 86 V N -0.554 119.294 119.914 -0.110 0.000 2.343 86 V HA -0.259 3.861 4.120 0.000 0.000 0.247 86 V C 2.577 178.541 176.094 -0.216 0.000 1.051 86 V CA 1.726 63.878 62.300 -0.246 0.000 1.036 86 V CB -0.750 30.725 31.823 -0.579 0.000 0.654 86 V HN 0.533 nan 8.190 nan 0.000 0.451 87 Q N 0.368 120.089 119.800 -0.133 0.000 2.112 87 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 87 Q C 2.249 178.244 176.000 -0.008 0.000 0.987 87 Q CA 1.527 57.323 55.803 -0.012 0.000 0.858 87 Q CB -0.384 28.384 28.738 0.050 0.000 0.905 87 Q HN 0.622 nan 8.270 nan 0.000 0.420 88 R N -0.345 120.152 120.500 -0.006 0.000 2.323 88 R HA 0.054 4.394 4.340 0.000 0.000 0.198 88 R C 1.030 177.338 176.300 0.014 0.000 0.988 88 R CA 0.562 56.668 56.100 0.010 0.000 1.041 88 R CB -0.053 30.258 30.300 0.018 0.000 0.926 88 R HN 0.393 nan 8.270 nan 0.000 0.476 89 G N 1.937 110.738 108.800 0.000 0.000 2.176 89 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 89 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 89 G C -0.096 174.840 174.900 0.059 0.000 1.024 89 G CA 0.150 45.263 45.100 0.021 0.000 0.755 89 G HN 0.315 nan 8.290 nan 0.000 0.507 90 R N -1.249 119.286 120.500 0.059 0.000 2.720 90 R HA 0.627 4.968 4.340 0.000 0.000 0.272 90 R C -0.436 175.961 176.300 0.161 0.000 0.991 90 R CA -0.990 55.178 56.100 0.113 0.000 1.010 90 R CB 1.119 31.471 30.300 0.086 0.000 1.141 90 R HN 0.149 nan 8.270 nan 0.000 0.494 91 F N 4.706 124.697 119.950 0.068 0.000 2.424 91 F HA 0.292 4.819 4.527 0.000 0.000 0.356 91 F C -2.010 173.836 175.800 0.077 0.000 1.110 91 F CA -2.511 55.549 58.000 0.100 0.000 1.161 91 F CB 0.905 39.994 39.000 0.149 0.000 1.115 91 F HN 0.270 nan 8.300 nan 0.000 0.507 92 P HA 0.184 nan 4.420 nan 0.000 0.293 92 P C -1.286 176.104 177.300 0.150 0.000 1.313 92 P CA -0.363 62.763 63.100 0.043 0.000 0.787 92 P CB 1.806 33.482 31.700 -0.040 0.000 0.910 93 L N 6.029 127.421 121.223 0.281 0.000 2.353 93 L HA 0.307 4.647 4.340 0.000 0.000 0.270 93 L C -0.893 176.096 176.870 0.197 0.000 1.003 93 L CA -0.698 54.347 54.840 0.342 0.000 0.862 93 L CB 1.280 43.518 42.059 0.298 0.000 1.221 93 L HN 0.044 nan 8.230 nan 0.000 0.430 94 V N 5.979 126.010 119.914 0.195 0.000 2.465 94 V HA 0.426 4.546 4.120 0.000 0.000 0.279 94 V C 0.259 176.437 176.094 0.140 0.000 1.045 94 V CA -0.516 61.866 62.300 0.137 0.000 0.938 94 V CB 1.379 33.274 31.823 0.121 0.000 0.986 94 V HN 0.552 nan 8.190 nan 0.000 0.467 95 L N 4.308 125.589 121.223 0.096 0.000 2.325 95 L HA 0.939 5.279 4.340 0.000 0.000 0.278 95 L C 0.593 177.495 176.870 0.054 0.000 1.023 95 L CA -0.124 54.767 54.840 0.084 0.000 0.811 95 L CB 1.792 43.883 42.059 0.054 0.000 1.249 95 L HN 0.823 nan 8.230 nan 0.000 0.431 96 G N 0.581 109.403 108.800 0.037 0.000 2.749 96 G HA2 0.622 4.582 3.960 0.000 0.000 0.300 96 G HA3 0.622 4.582 3.960 0.000 0.000 0.300 96 G C -0.508 174.391 174.900 -0.001 0.000 1.352 96 G CA 0.143 45.253 45.100 0.017 0.000 0.789 96 G HN 0.710 nan 8.290 nan 0.000 0.509 97 G N -1.087 107.712 108.800 -0.001 0.000 3.157 97 G HA2 0.422 4.382 3.960 0.000 0.000 0.206 97 G HA3 0.422 4.382 3.960 0.000 0.000 0.206 97 G C -0.542 174.347 174.900 -0.018 0.000 1.903 97 G CA -0.098 44.994 45.100 -0.013 0.000 0.771 97 G HN 0.506 nan 8.290 nan 0.000 0.750 98 D N -0.074 120.330 120.400 0.006 0.000 2.548 98 D HA 0.002 4.642 4.640 0.000 0.000 0.231 98 D C 0.792 177.161 176.300 0.114 0.000 1.142 98 D CA 0.496 54.524 54.000 0.046 0.000 0.866 98 D CB 0.728 41.595 40.800 0.113 0.000 1.190 98 D HN 0.500 nan 8.370 nan 0.000 0.469 99 H N 0.636 119.738 119.070 0.053 0.000 2.563 99 H HA -0.042 4.514 4.556 0.000 0.000 0.272 99 H C 1.428 176.843 175.328 0.145 0.000 1.005 99 H CA 0.221 56.311 56.048 0.070 0.000 1.171 99 H CB 0.514 30.331 29.762 0.092 0.000 1.351 99 H HN 0.220 nan 8.280 nan 0.000 0.602 100 S N 0.602 116.471 115.700 0.281 0.000 2.419 100 S HA -0.164 4.306 4.470 0.000 0.000 0.235 100 S C 2.084 176.786 174.600 0.171 0.000 1.019 100 S CA 1.186 59.506 58.200 0.199 0.000 0.982 100 S CB -0.255 63.035 63.200 0.149 0.000 0.789 100 S HN 0.637 nan 8.310 nan 0.000 0.490 101 I N -0.216 120.453 120.570 0.165 0.000 2.916 101 I HA 0.018 4.188 4.170 0.000 0.000 0.267 101 I C 2.121 178.330 176.117 0.152 0.000 1.263 101 I CA 0.855 62.232 61.300 0.127 0.000 1.471 101 I CB -0.488 37.569 38.000 0.095 0.000 1.089 101 I HN 0.166 nan 8.210 nan 0.000 0.468 102 A N 2.098 125.063 122.820 0.241 0.000 2.019 102 A HA -0.068 4.252 4.320 0.000 0.000 0.219 102 A C 2.263 179.960 177.584 0.188 0.000 1.164 102 A CA 1.532 53.733 52.037 0.272 0.000 0.644 102 A CB -0.762 18.505 19.000 0.445 0.000 0.805 102 A HN 0.578 nan 8.150 nan 0.000 0.449 103 I N -0.448 120.213 120.570 0.152 0.000 2.179 103 I HA -0.215 3.956 4.170 0.000 0.000 0.242 103 I C 2.712 178.851 176.117 0.038 0.000 1.088 103 I CA 1.281 62.627 61.300 0.077 0.000 1.357 103 I CB -0.660 37.372 38.000 0.054 0.000 1.051 103 I HN 0.391 nan 8.210 nan 0.000 0.409 104 G N 0.123 108.953 108.800 0.050 0.000 2.402 104 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 104 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 104 G C 1.656 176.576 174.900 0.033 0.000 1.162 104 G CA 1.256 46.379 45.100 0.038 0.000 0.777 104 G HN 0.285 nan 8.290 nan 0.000 0.539 105 T N 1.489 116.062 114.554 0.032 0.000 2.708 105 T HA -0.055 4.295 4.350 0.000 0.000 0.266 105 T C 2.412 177.056 174.700 -0.093 0.000 1.037 105 T CA 0.953 63.043 62.100 -0.017 0.000 1.146 105 T CB -0.233 68.632 68.868 -0.004 0.000 0.865 105 T HN 0.126 nan 8.240 nan 0.000 0.435 106 L N 0.624 121.789 121.223 -0.096 0.000 2.141 106 L HA -0.030 4.311 4.340 0.000 0.000 0.209 106 L C 3.002 179.883 176.870 0.018 0.000 1.094 106 L CA 0.935 55.723 54.840 -0.087 0.000 0.763 106 L CB -0.611 41.439 42.059 -0.016 0.000 0.908 106 L HN 0.251 nan 8.230 nan 0.000 0.437 107 A N 0.188 123.009 122.820 0.002 0.000 1.902 107 A HA -0.137 4.183 4.320 0.000 0.000 0.217 107 A C 2.359 180.062 177.584 0.197 0.000 1.181 107 A CA 1.812 53.853 52.037 0.007 0.000 0.623 107 A CB -1.138 17.835 19.000 -0.044 0.000 0.818 107 A HN 0.436 nan 8.150 nan 0.000 0.443 108 G N -1.270 107.616 108.800 0.144 0.000 2.464 108 G HA2 0.096 4.056 3.960 0.000 0.000 0.217 108 G HA3 0.096 4.056 3.960 0.000 0.000 0.217 108 G C 1.381 176.439 174.900 0.264 0.000 1.138 108 G CA 1.106 46.320 45.100 0.190 0.000 0.793 108 G HN 0.308 nan 8.290 nan 0.000 0.539 109 V N 1.190 121.224 119.914 0.199 0.000 2.341 109 V HA 0.079 4.199 4.120 0.000 0.000 0.240 109 V C 3.233 179.581 176.094 0.424 0.000 1.035 109 V CA 1.531 63.983 62.300 0.253 0.000 1.033 109 V CB -0.744 31.101 31.823 0.038 0.000 0.678 109 V HN 0.392 nan 8.190 nan 0.000 0.464 110 A N 1.694 124.704 122.820 0.317 0.000 1.915 110 A HA -0.360 3.960 4.320 0.000 0.000 0.220 110 A C 2.165 179.939 177.584 0.318 0.000 1.198 110 A CA 2.921 55.167 52.037 0.349 0.000 0.647 110 A CB -0.782 18.411 19.000 0.322 0.000 0.825 110 A HN 0.767 nan 8.150 nan 0.000 0.456 111 K N -1.151 119.362 120.400 0.188 0.000 2.362 111 K HA -0.210 4.110 4.320 0.000 0.000 0.202 111 K C 1.061 177.512 176.600 -0.249 0.000 1.045 111 K CA 1.959 58.109 56.287 -0.228 0.000 0.936 111 K CB -0.562 31.634 32.500 -0.506 0.000 0.747 111 K HN 0.666 nan 8.250 nan 0.000 0.467 112 H N -1.220 117.847 119.070 -0.006 0.000 2.526 112 H HA 0.219 4.775 4.556 0.000 0.000 0.274 112 H C -0.817 174.233 175.328 -0.463 0.000 0.999 112 H CA 0.052 55.972 56.048 -0.213 0.000 1.157 112 H CB 0.096 29.695 29.762 -0.273 0.000 1.407 112 H HN 0.141 nan 8.280 nan 0.000 0.568 113 Y N -0.839 119.511 120.300 0.085 0.000 2.524 113 Y HA 0.193 4.743 4.550 0.000 0.000 0.347 113 Y C 0.924 176.846 175.900 0.036 0.000 1.005 113 Y CA -1.032 57.104 58.100 0.061 0.000 1.025 113 Y CB 1.780 40.282 38.460 0.070 0.000 1.275 113 Y HN -0.013 nan 8.280 nan 0.000 0.460 114 E N 1.353 121.653 120.200 0.165 0.000 2.046 114 E HA -0.051 4.299 4.350 0.000 0.000 0.190 114 E C -0.090 176.584 176.600 0.123 0.000 0.982 114 E CA 1.054 57.516 56.400 0.103 0.000 0.800 114 E CB 0.174 29.913 29.700 0.065 0.000 0.756 114 E HN 0.403 nan 8.360 nan 0.000 0.449 115 R N 0.807 121.370 120.500 0.105 0.000 2.547 115 R HA 0.250 4.590 4.340 0.000 0.000 0.280 115 R C -1.311 174.970 176.300 -0.031 0.000 1.630 115 R CA -0.252 55.861 56.100 0.022 0.000 1.470 115 R CB 0.967 31.163 30.300 -0.172 0.000 1.178 115 R HN -0.028 nan 8.270 nan 0.000 0.591 116 L N 1.421 122.692 121.223 0.079 0.000 2.360 116 L HA 0.561 4.901 4.340 0.000 0.000 0.276 116 L C 0.380 177.277 176.870 0.046 0.000 1.121 116 L CA 0.415 55.250 54.840 -0.009 0.000 0.845 116 L CB 0.929 42.998 42.059 0.018 0.000 1.143 116 L HN 0.577 nan 8.230 nan 0.000 0.452 117 G N 4.129 112.928 108.800 -0.002 0.000 2.488 117 G HA2 0.633 4.593 3.960 0.000 0.000 0.318 117 G HA3 0.633 4.593 3.960 0.000 0.000 0.318 117 G C -1.485 173.506 174.900 0.152 0.000 1.188 117 G CA -0.537 44.627 45.100 0.107 0.000 0.944 117 G HN 0.581 nan 8.290 nan 0.000 0.495 118 V N 0.734 120.780 119.914 0.221 0.000 2.733 118 V HA 0.380 4.501 4.120 0.000 0.000 0.306 118 V C -0.566 175.683 176.094 0.259 0.000 1.084 118 V CA -0.499 61.958 62.300 0.263 0.000 0.905 118 V CB 1.893 33.934 31.823 0.363 0.000 1.010 118 V HN 0.651 nan 8.190 nan 0.000 0.424 119 I N 3.992 124.682 120.570 0.200 0.000 2.328 119 I HA 0.306 4.476 4.170 0.000 0.000 0.287 119 I C -0.766 175.496 176.117 0.242 0.000 1.012 119 I CA -0.201 61.219 61.300 0.201 0.000 1.195 119 I CB 1.182 39.250 38.000 0.114 0.000 1.350 119 I HN 0.648 nan 8.210 nan 0.000 0.464 120 W N 8.245 129.613 121.300 0.113 0.000 2.288 120 W HA 0.261 4.921 4.660 0.000 0.000 0.325 120 W C -1.478 175.133 176.519 0.154 0.000 1.019 120 W CA -0.704 56.717 57.345 0.126 0.000 1.403 120 W CB 1.090 30.605 29.460 0.092 0.000 1.226 120 W HN 0.408 nan 8.180 nan 0.000 0.391 121 Y N 6.050 126.324 120.300 -0.043 0.000 2.454 121 Y HA 0.262 4.812 4.550 0.000 0.000 0.345 121 Y C -0.319 175.563 175.900 -0.031 0.000 0.970 121 Y CA 0.727 58.807 58.100 -0.033 0.000 1.204 121 Y CB 0.205 38.580 38.460 -0.141 0.000 1.122 121 Y HN 0.317 nan 8.280 nan 0.000 0.514 122 D N 2.551 123.026 120.400 0.124 0.000 2.683 122 D HA 0.304 4.944 4.640 0.000 0.000 0.246 122 D C -0.327 176.053 176.300 0.134 0.000 1.238 122 D CA -0.035 54.087 54.000 0.204 0.000 0.759 122 D CB 1.870 42.912 40.800 0.403 0.000 1.349 122 D HN 0.489 nan 8.370 nan 0.000 0.426 123 A N 1.053 123.953 122.820 0.134 0.000 2.123 123 A HA 0.114 4.434 4.320 0.000 0.000 0.214 123 A C 0.268 177.727 177.584 -0.207 0.000 1.152 123 A CA 1.103 53.094 52.037 -0.075 0.000 0.728 123 A CB -0.293 18.601 19.000 -0.176 0.000 0.814 123 A HN 0.524 nan 8.150 nan 0.000 0.464 124 H N -3.565 115.589 119.070 0.139 0.000 2.731 124 H HA 0.541 5.097 4.556 0.000 0.000 0.368 124 H C 1.387 176.801 175.328 0.143 0.000 1.168 124 H CA -0.078 56.044 56.048 0.122 0.000 1.181 124 H CB 1.489 31.331 29.762 0.132 0.000 1.743 124 H HN 0.021 nan 8.280 nan 0.000 0.547 125 G N -0.606 108.288 108.800 0.157 0.000 2.494 125 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 125 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 125 G C -0.315 174.469 174.900 -0.194 0.000 1.140 125 G CA 0.344 45.433 45.100 -0.019 0.000 0.801 125 G HN 0.804 nan 8.290 nan 0.000 0.536 126 D N -1.187 119.165 120.400 -0.080 0.000 2.772 126 D HA -0.160 4.480 4.640 0.000 0.000 0.233 126 D C 1.183 177.254 176.300 -0.382 0.000 1.143 126 D CA 1.139 55.038 54.000 -0.168 0.000 0.700 126 D CB -1.603 39.153 40.800 -0.073 0.000 1.076 126 D HN 0.620 nan 8.370 nan 0.000 0.430 127 V N -3.171 116.493 119.914 -0.417 0.000 3.006 127 V HA 0.299 4.419 4.120 0.000 0.000 0.357 127 V C 0.780 176.492 176.094 -0.636 0.000 1.377 127 V CA -0.794 61.084 62.300 -0.703 0.000 1.198 127 V CB 0.461 31.706 31.823 -0.963 0.000 1.216 127 V HN 0.009 nan 8.190 nan 0.000 0.520 128 N N 2.378 120.868 118.700 -0.349 0.000 2.408 128 N HA 0.554 5.294 4.740 0.000 0.000 0.260 128 N C 0.359 175.749 175.510 -0.202 0.000 1.242 128 N CA 0.785 53.695 53.050 -0.233 0.000 0.959 128 N CB 1.911 40.313 38.487 -0.142 0.000 1.201 128 N HN 0.764 nan 8.380 nan 0.000 0.511 129 T N -3.939 110.544 114.554 -0.117 0.000 2.864 129 T HA 0.584 4.934 4.350 0.000 0.000 0.289 129 T C 1.020 175.704 174.700 -0.028 0.000 1.082 129 T CA -0.572 61.498 62.100 -0.051 0.000 1.009 129 T CB 1.180 70.048 68.868 0.001 0.000 1.234 129 T HN 0.332 nan 8.240 nan 0.000 0.526 130 A N 0.334 123.157 122.820 0.005 0.000 1.978 130 A HA -0.086 4.234 4.320 0.000 0.000 0.220 130 A C 2.109 179.694 177.584 0.002 0.000 1.170 130 A CA 1.450 53.492 52.037 0.008 0.000 0.636 130 A CB -0.847 18.181 19.000 0.047 0.000 0.810 130 A HN 0.844 nan 8.150 nan 0.000 0.448 131 E N -0.313 119.891 120.200 0.007 0.000 2.072 131 E HA -0.122 4.228 4.350 0.000 0.000 0.190 131 E C 2.171 178.768 176.600 -0.006 0.000 0.982 131 E CA 1.847 58.250 56.400 0.006 0.000 0.803 131 E CB -0.905 28.805 29.700 0.016 0.000 0.755 131 E HN 0.816 nan 8.360 nan 0.000 0.453 132 T N -1.662 112.882 114.554 -0.016 0.000 3.057 132 T HA 0.069 4.420 4.350 0.000 0.000 0.254 132 T C 1.309 175.989 174.700 -0.034 0.000 1.094 132 T CA 0.103 62.189 62.100 -0.025 0.000 1.088 132 T CB 0.120 68.968 68.868 -0.033 0.000 0.934 132 T HN -0.062 nan 8.240 nan 0.000 0.497 133 S N 2.769 118.443 115.700 -0.043 0.000 2.498 133 S HA 0.238 4.708 4.470 0.000 0.000 0.281 133 S C -1.505 173.073 174.600 -0.037 0.000 1.265 133 S CA -1.227 56.943 58.200 -0.050 0.000 1.071 133 S CB 0.861 64.020 63.200 -0.069 0.000 0.894 133 S HN 0.143 nan 8.310 nan 0.000 0.491 134 P HA -0.019 nan 4.420 nan 0.000 0.220 134 P C 1.263 178.549 177.300 -0.024 0.000 1.152 134 P CA 0.706 63.794 63.100 -0.020 0.000 0.812 134 P CB 0.133 31.827 31.700 -0.010 0.000 0.792 135 S N -2.470 113.208 115.700 -0.036 0.000 2.475 135 S HA 0.306 4.777 4.470 0.000 0.000 0.224 135 S C 1.768 176.331 174.600 -0.061 0.000 1.042 135 S CA 0.631 58.805 58.200 -0.043 0.000 0.935 135 S CB -0.826 62.345 63.200 -0.049 0.000 0.801 135 S HN 0.227 nan 8.310 nan 0.000 0.509 136 G N 1.723 110.476 108.800 -0.079 0.000 2.157 136 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 136 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 136 G C -0.312 174.509 174.900 -0.132 0.000 0.979 136 G CA -0.103 44.947 45.100 -0.083 0.000 0.650 136 G HN 0.493 nan 8.290 nan 0.000 0.529 137 N N 0.442 119.018 118.700 -0.208 0.000 2.452 137 N HA 0.334 5.074 4.740 0.000 0.000 0.266 137 N C 1.782 177.058 175.510 -0.390 0.000 1.175 137 N CA -0.092 52.719 53.050 -0.398 0.000 0.945 137 N CB 0.752 38.789 38.487 -0.751 0.000 1.063 137 N HN 0.271 nan 8.380 nan 0.000 0.472 138 I N 1.690 122.098 120.570 -0.270 0.000 2.614 138 I HA -0.262 3.908 4.170 0.000 0.000 0.258 138 I C 1.550 177.612 176.117 -0.091 0.000 1.189 138 I CA 0.860 62.074 61.300 -0.143 0.000 1.462 138 I CB -0.301 37.659 38.000 -0.065 0.000 1.092 138 I HN 0.598 nan 8.210 nan 0.000 0.442 139 H N -0.277 118.800 119.070 0.011 0.000 2.561 139 H HA 0.048 4.604 4.556 0.000 0.000 0.278 139 H C 1.837 177.177 175.328 0.021 0.000 1.014 139 H CA 0.890 56.962 56.048 0.040 0.000 1.211 139 H CB -0.795 28.994 29.762 0.044 0.000 1.365 139 H HN 0.212 nan 8.280 nan 0.000 0.594 140 G N -0.381 108.388 108.800 -0.052 0.000 3.233 140 G HA2 0.198 4.158 3.960 0.000 0.000 0.234 140 G HA3 0.198 4.158 3.960 0.000 0.000 0.234 140 G C 0.882 175.729 174.900 -0.089 0.000 1.137 140 G CA -0.076 45.003 45.100 -0.036 0.000 0.763 140 G HN 0.442 nan 8.290 nan 0.000 0.549 141 M N 0.351 119.899 119.600 -0.086 0.000 2.279 141 M HA 0.177 4.657 4.480 0.000 0.000 0.306 141 M C -1.024 175.206 176.300 -0.116 0.000 0.965 141 M CA -0.409 54.814 55.300 -0.129 0.000 1.038 141 M CB 0.816 33.356 32.600 -0.100 0.000 1.636 141 M HN -0.089 nan 8.290 nan 0.000 0.574 142 P HA -0.216 nan 4.420 nan 0.000 0.217 142 P C 1.517 178.751 177.300 -0.111 0.000 1.151 142 P CA 1.328 64.447 63.100 0.031 0.000 0.849 142 P CB 0.111 31.955 31.700 0.240 0.000 0.787 143 L N -0.095 120.840 121.223 -0.479 0.000 2.044 143 L HA 0.049 4.389 4.340 0.000 0.000 0.205 143 L C 2.642 179.317 176.870 -0.325 0.000 1.075 143 L CA 1.951 56.369 54.840 -0.703 0.000 0.747 143 L CB -1.678 39.587 42.059 -1.324 0.000 0.903 143 L HN -0.085 nan 8.230 nan 0.000 0.435 144 A N -0.153 122.446 122.820 -0.368 0.000 1.865 144 A HA -0.187 4.133 4.320 0.000 0.000 0.217 144 A C 2.477 180.087 177.584 0.043 0.000 1.191 144 A CA 2.297 54.181 52.037 -0.254 0.000 0.623 144 A CB -1.398 17.289 19.000 -0.521 0.000 0.826 144 A HN 0.580 nan 8.150 nan 0.000 0.444 145 A N -0.567 122.237 122.820 -0.027 0.000 1.917 145 A HA -0.143 4.177 4.320 0.000 0.000 0.219 145 A C 2.417 180.004 177.584 0.006 0.000 1.182 145 A CA 2.329 54.372 52.037 0.010 0.000 0.633 145 A CB -0.993 18.003 19.000 -0.007 0.000 0.819 145 A HN 0.499 nan 8.150 nan 0.000 0.448 146 S N -0.462 115.239 115.700 0.003 0.000 2.423 146 S HA 0.010 4.480 4.470 0.000 0.000 0.231 146 S C 1.500 176.124 174.600 0.040 0.000 1.014 146 S CA 1.064 59.270 58.200 0.009 0.000 0.965 146 S CB -0.305 62.923 63.200 0.046 0.000 0.785 146 S HN 0.500 nan 8.310 nan 0.000 0.495 147 L N 0.514 121.807 121.223 0.116 0.000 2.599 147 L HA 0.189 4.529 4.340 0.000 0.000 0.230 147 L C 1.566 178.467 176.870 0.052 0.000 1.141 147 L CA 0.407 55.378 54.840 0.218 0.000 0.877 147 L CB -0.252 42.092 42.059 0.475 0.000 1.009 147 L HN 0.503 nan 8.230 nan 0.000 0.447 148 G N -0.345 108.408 108.800 -0.078 0.000 2.134 148 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 148 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 148 G C -0.167 174.391 174.900 -0.570 0.000 0.993 148 G CA -0.611 44.276 45.100 -0.355 0.000 0.669 148 G HN 0.166 nan 8.290 nan 0.000 0.519 149 F N 0.505 120.486 119.950 0.052 0.000 2.460 149 F HA 0.692 5.219 4.527 0.000 0.000 0.341 149 F C 0.816 176.624 175.800 0.013 0.000 1.130 149 F CA 0.157 58.198 58.000 0.068 0.000 0.962 149 F CB 2.032 41.158 39.000 0.209 0.000 1.171 149 F HN 0.727 nan 8.300 nan 0.000 0.436 150 G N 1.030 109.912 108.800 0.137 0.000 2.369 150 G HA2 0.031 3.992 3.960 0.000 0.000 0.295 150 G HA3 0.031 3.992 3.960 0.000 0.000 0.295 150 G C -1.675 173.268 174.900 0.071 0.000 1.298 150 G CA -1.290 43.865 45.100 0.092 0.000 0.940 150 G HN 0.742 nan 8.290 nan 0.000 0.536 151 H N 1.322 120.389 119.070 -0.004 0.000 3.140 151 H HA 0.087 4.644 4.556 0.000 0.000 0.316 151 H C -1.210 174.106 175.328 -0.020 0.000 0.986 151 H CA 0.161 56.203 56.048 -0.011 0.000 1.397 151 H CB 1.349 31.102 29.762 -0.014 0.000 1.377 151 H HN 0.107 nan 8.280 nan 0.000 0.585 152 P HA -0.153 nan 4.420 nan 0.000 0.217 152 P C 1.160 178.565 177.300 0.176 0.000 1.148 152 P CA 2.123 65.228 63.100 0.008 0.000 0.828 152 P CB 0.006 31.641 31.700 -0.109 0.000 0.783 153 A N -0.978 122.169 122.820 0.545 0.000 1.978 153 A HA -0.177 4.143 4.320 0.000 0.000 0.220 153 A C 2.095 179.730 177.584 0.086 0.000 1.170 153 A CA 1.601 53.778 52.037 0.232 0.000 0.636 153 A CB -1.438 17.526 19.000 -0.059 0.000 0.810 153 A HN 0.172 nan 8.150 nan 0.000 0.448 154 L N -1.207 120.075 121.223 0.099 0.000 2.286 154 L HA -0.030 4.311 4.340 0.000 0.000 0.203 154 L C 2.826 179.697 176.870 0.002 0.000 1.068 154 L CA 1.326 56.183 54.840 0.028 0.000 0.811 154 L CB -0.869 41.204 42.059 0.023 0.000 0.989 154 L HN 0.530 nan 8.230 nan 0.000 0.467 155 T N -3.190 111.368 114.554 0.007 0.000 2.962 155 T HA -0.130 4.221 4.350 0.000 0.000 0.270 155 T C 1.650 176.299 174.700 -0.084 0.000 1.088 155 T CA 0.762 62.833 62.100 -0.048 0.000 1.127 155 T CB -0.090 68.743 68.868 -0.059 0.000 0.883 155 T HN 0.172 nan 8.240 nan 0.000 0.493 156 Q N 0.363 120.134 119.800 -0.049 0.000 2.319 156 Q HA 0.333 4.673 4.340 0.000 0.000 0.202 156 Q C 0.637 176.597 176.000 -0.066 0.000 0.896 156 Q CA -0.195 55.575 55.803 -0.055 0.000 0.942 156 Q CB 0.029 28.759 28.738 -0.012 0.000 1.083 156 Q HN 0.524 nan 8.270 nan 0.000 0.510 157 I N 1.168 121.694 120.570 -0.072 0.000 2.919 157 I HA -0.106 4.065 4.170 0.000 0.000 0.303 157 I C 1.484 177.543 176.117 -0.097 0.000 1.221 157 I CA 1.688 62.953 61.300 -0.058 0.000 1.444 157 I CB -0.423 37.548 38.000 -0.048 0.000 1.331 157 I HN 0.482 nan 8.210 nan 0.000 0.572 158 G N 4.593 113.393 108.800 -0.001 0.000 2.176 158 G HA2 -0.170 3.790 3.960 0.000 0.000 0.253 158 G HA3 -0.170 3.790 3.960 0.000 0.000 0.253 158 G C 0.962 175.994 174.900 0.219 0.000 0.979 158 G CA 0.234 45.390 45.100 0.093 0.000 0.641 158 G HN 1.780 nan 8.290 nan 0.000 0.530 159 G N -1.736 107.139 108.800 0.125 0.000 2.149 159 G HA2 0.227 4.187 3.960 0.000 0.000 0.235 159 G HA3 0.227 4.187 3.960 0.000 0.000 0.235 159 G C 0.197 175.263 174.900 0.277 0.000 1.018 159 G CA 1.285 46.484 45.100 0.164 0.000 0.728 159 G HN 2.508 nan 8.290 nan 0.000 0.508 160 Y N -2.817 117.481 120.300 -0.003 0.000 2.779 160 Y HA 0.746 5.296 4.550 0.000 0.000 0.340 160 Y C -0.421 175.472 175.900 -0.011 0.000 1.252 160 Y CA -1.071 57.024 58.100 -0.010 0.000 1.072 160 Y CB 0.613 39.067 38.460 -0.010 0.000 1.343 160 Y HN 1.333 nan 8.280 nan 0.000 0.450 161 S N 0.283 116.022 115.700 0.066 0.000 2.580 161 S HA 0.693 5.163 4.470 0.000 0.000 0.281 161 S C -3.358 171.255 174.600 0.021 0.000 1.129 161 S CA -0.989 57.180 58.200 -0.052 0.000 0.862 161 S CB 1.277 64.412 63.200 -0.107 0.000 1.090 161 S HN 0.920 nan 8.310 nan 0.000 0.451 162 P HA 0.608 nan 4.420 nan 0.000 0.280 162 P C -0.179 177.152 177.300 0.051 0.000 1.272 162 P CA -0.569 62.513 63.100 -0.030 0.000 0.819 162 P CB 1.028 32.707 31.700 -0.036 0.000 1.122 163 K N -0.431 119.977 120.400 0.014 0.000 2.243 163 K HA 0.219 4.539 4.320 0.000 0.000 0.201 163 K C 0.936 177.637 176.600 0.168 0.000 1.051 163 K CA 0.797 57.150 56.287 0.110 0.000 0.970 163 K CB -0.372 32.137 32.500 0.015 0.000 0.755 163 K HN 0.562 nan 8.250 nan 0.000 0.465 164 I N -3.665 116.985 120.570 0.133 0.000 3.102 164 I HA 0.408 4.579 4.170 0.000 0.000 0.310 164 I C -1.273 174.919 176.117 0.124 0.000 1.246 164 I CA -1.306 60.092 61.300 0.164 0.000 0.979 164 I CB 2.378 40.485 38.000 0.178 0.000 1.267 164 I HN -0.330 nan 8.210 nan 0.000 0.451 165 K N 2.410 122.867 120.400 0.096 0.000 2.123 165 K HA 0.437 4.757 4.320 0.000 0.000 0.259 165 K C -2.137 174.435 176.600 -0.046 0.000 0.960 165 K CA -1.513 54.753 56.287 -0.035 0.000 0.872 165 K CB 1.877 34.232 32.500 -0.241 0.000 1.079 165 K HN 0.306 nan 8.250 nan 0.000 0.440 166 P HA -0.183 nan 4.420 nan 0.000 0.217 166 P C 0.017 177.320 177.300 0.006 0.000 1.148 166 P CA 1.297 64.401 63.100 0.007 0.000 0.828 166 P CB 0.268 31.948 31.700 -0.033 0.000 0.783 167 E N -2.125 118.020 120.200 -0.091 0.000 2.478 167 E HA -0.125 4.225 4.350 0.000 0.000 0.198 167 E C 0.789 177.506 176.600 0.195 0.000 1.046 167 E CA 0.814 57.219 56.400 0.008 0.000 0.870 167 E CB -0.816 28.812 29.700 -0.119 0.000 0.818 167 E HN 0.581 nan 8.360 nan 0.000 0.527 168 H N -0.901 118.272 119.070 0.173 0.000 2.528 168 H HA 0.308 4.864 4.556 0.000 0.000 0.282 168 H C -0.606 174.848 175.328 0.210 0.000 1.097 168 H CA -0.596 55.555 56.048 0.171 0.000 1.121 168 H CB 0.835 30.658 29.762 0.102 0.000 1.590 168 H HN -0.094 nan 8.280 nan 0.000 0.553 169 V N 1.882 121.976 119.914 0.300 0.000 2.555 169 V HA 0.287 4.407 4.120 0.000 0.000 0.302 169 V C -0.292 175.929 176.094 0.211 0.000 1.038 169 V CA -0.844 61.600 62.300 0.240 0.000 0.887 169 V CB 2.442 34.361 31.823 0.159 0.000 0.991 169 V HN -0.036 nan 8.190 nan 0.000 0.434 170 V N 5.976 126.024 119.914 0.223 0.000 2.482 170 V HA 0.456 4.576 4.120 0.000 0.000 0.295 170 V C -0.367 175.862 176.094 0.226 0.000 1.026 170 V CA -0.442 61.970 62.300 0.187 0.000 0.856 170 V CB 1.724 33.679 31.823 0.221 0.000 1.001 170 V HN 0.648 nan 8.190 nan 0.000 0.424 171 L N 5.923 127.254 121.223 0.180 0.000 2.312 171 L HA 0.618 4.959 4.340 0.000 0.000 0.281 171 L C -0.590 176.397 176.870 0.195 0.000 1.070 171 L CA -0.180 54.783 54.840 0.204 0.000 0.805 171 L CB 1.339 43.465 42.059 0.112 0.000 1.174 171 L HN 0.496 nan 8.230 nan 0.000 0.434 172 I N 2.138 122.790 120.570 0.137 0.000 2.534 172 I HA 0.398 4.568 4.170 0.000 0.000 0.288 172 I C 0.693 176.688 176.117 -0.203 0.000 1.077 172 I CA -0.402 60.890 61.300 -0.014 0.000 1.051 172 I CB 1.909 39.842 38.000 -0.112 0.000 1.234 172 I HN 0.788 nan 8.210 nan 0.000 0.425 173 G N 4.098 112.800 108.800 -0.162 0.000 2.176 173 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 173 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 173 G C 0.157 175.009 174.900 -0.080 0.000 0.979 173 G CA -0.233 44.753 45.100 -0.190 0.000 0.641 173 G HN 0.448 nan 8.290 nan 0.000 0.530 174 V N 1.505 121.406 119.914 -0.021 0.000 2.617 174 V HA 0.364 4.484 4.120 0.000 0.000 0.304 174 V C 1.486 177.560 176.094 -0.033 0.000 1.040 174 V CA 1.546 63.842 62.300 -0.006 0.000 1.149 174 V CB 1.064 32.901 31.823 0.024 0.000 0.914 174 V HN 0.748 nan 8.190 nan 0.000 0.487 175 R N 1.800 122.257 120.500 -0.072 0.000 2.468 175 R HA 0.264 4.605 4.340 0.000 0.000 0.352 175 R C 0.021 176.263 176.300 -0.097 0.000 0.858 175 R CA -0.012 56.046 56.100 -0.070 0.000 1.108 175 R CB 0.517 30.778 30.300 -0.065 0.000 1.741 175 R HN 0.537 nan 8.270 nan 0.000 0.504 176 S N 1.360 116.980 115.700 -0.133 0.000 2.775 176 S HA 0.591 5.061 4.470 0.000 0.000 0.277 176 S C -1.234 173.354 174.600 -0.019 0.000 1.156 176 S CA -0.562 57.569 58.200 -0.115 0.000 1.081 176 S CB 0.735 63.766 63.200 -0.282 0.000 1.054 176 S HN 0.278 nan 8.310 nan 0.000 0.482 177 L N 3.009 124.234 121.223 0.004 0.000 2.393 177 L HA 0.622 4.962 4.340 0.000 0.000 0.260 177 L C -0.755 176.124 176.870 0.014 0.000 1.002 177 L CA -1.089 53.762 54.840 0.018 0.000 0.818 177 L CB 2.134 44.190 42.059 -0.004 0.000 1.369 177 L HN 0.488 nan 8.230 nan 0.000 0.412 178 D N 0.803 121.209 120.400 0.010 0.000 2.312 178 D HA 0.099 4.739 4.640 0.000 0.000 0.248 178 D C 0.747 177.042 176.300 -0.008 0.000 1.086 178 D CA -0.389 53.612 54.000 0.001 0.000 0.948 178 D CB 1.589 42.384 40.800 -0.008 0.000 1.162 178 D HN 0.441 nan 8.370 nan 0.000 0.446 179 E N 1.167 121.362 120.200 -0.008 0.000 2.085 179 E HA -0.141 4.209 4.350 0.000 0.000 0.194 179 E C 1.941 178.536 176.600 -0.008 0.000 0.994 179 E CA 1.053 57.447 56.400 -0.010 0.000 0.801 179 E CB -0.395 29.298 29.700 -0.011 0.000 0.743 179 E HN 0.689 nan 8.360 nan 0.000 0.453 180 G N 1.127 109.922 108.800 -0.008 0.000 2.432 180 G HA2 -0.264 3.697 3.960 0.000 0.000 0.219 180 G HA3 -0.264 3.697 3.960 0.000 0.000 0.219 180 G C 1.453 176.361 174.900 0.014 0.000 1.135 180 G CA 0.606 45.706 45.100 -0.000 0.000 0.767 180 G HN 0.291 nan 8.290 nan 0.000 0.550 181 E N 0.375 120.567 120.200 -0.013 0.000 2.107 181 E HA -0.064 4.286 4.350 0.000 0.000 0.191 181 E C 2.494 179.110 176.600 0.027 0.000 0.982 181 E CA 0.728 57.114 56.400 -0.023 0.000 0.809 181 E CB -0.044 29.622 29.700 -0.057 0.000 0.756 181 E HN 0.392 nan 8.360 nan 0.000 0.459 182 K N 1.076 121.480 120.400 0.006 0.000 2.057 182 K HA -0.162 4.158 4.320 0.000 0.000 0.207 182 K C 2.198 178.797 176.600 -0.002 0.000 1.049 182 K CA 1.009 57.293 56.287 -0.004 0.000 0.931 182 K CB -0.085 32.404 32.500 -0.018 0.000 0.714 182 K HN -0.046 nan 8.250 nan 0.000 0.440 183 K N 0.625 121.028 120.400 0.005 0.000 2.057 183 K HA -0.158 4.163 4.320 0.000 0.000 0.206 183 K C 2.064 178.653 176.600 -0.020 0.000 1.050 183 K CA 1.132 57.410 56.287 -0.014 0.000 0.935 183 K CB -0.156 32.338 32.500 -0.010 0.000 0.715 183 K HN 0.016 nan 8.250 nan 0.000 0.439 184 F N 2.018 121.885 119.950 -0.138 0.000 2.046 184 F HA -0.252 4.276 4.527 0.000 0.000 0.297 184 F C 1.898 177.585 175.800 -0.188 0.000 1.123 184 F CA 1.391 59.274 58.000 -0.196 0.000 1.199 184 F CB -0.187 38.685 39.000 -0.213 0.000 0.972 184 F HN -0.037 nan 8.300 nan 0.000 0.474 185 I N 0.583 121.242 120.570 0.149 0.000 2.151 185 I HA -0.331 3.839 4.170 0.000 0.000 0.243 185 I C 2.561 178.621 176.117 -0.095 0.000 1.080 185 I CA 1.732 63.052 61.300 0.034 0.000 1.339 185 I CB -1.578 36.432 38.000 0.017 0.000 1.039 185 I HN 0.242 nan 8.210 nan 0.000 0.409 186 R N 1.016 121.463 120.500 -0.089 0.000 2.070 186 R HA -0.184 4.156 4.340 0.000 0.000 0.232 186 R C 2.269 178.481 176.300 -0.147 0.000 1.138 186 R CA 1.841 57.879 56.100 -0.104 0.000 0.936 186 R CB -0.086 30.167 30.300 -0.079 0.000 0.839 186 R HN 0.425 nan 8.270 nan 0.000 0.429 187 E N -0.110 119.974 120.200 -0.192 0.000 2.106 187 E HA -0.143 4.207 4.350 0.000 0.000 0.192 187 E C 1.755 178.179 176.600 -0.294 0.000 0.984 187 E CA 0.808 57.072 56.400 -0.226 0.000 0.806 187 E CB 0.146 29.704 29.700 -0.237 0.000 0.750 187 E HN 0.194 nan 8.360 nan 0.000 0.458 188 K N -0.225 119.912 120.400 -0.439 0.000 2.418 188 K HA 0.029 4.349 4.320 0.000 0.000 0.195 188 K C 1.021 177.479 176.600 -0.238 0.000 1.035 188 K CA 0.723 56.741 56.287 -0.447 0.000 1.003 188 K CB 0.312 32.341 32.500 -0.784 0.000 0.793 188 K HN 0.253 nan 8.250 nan 0.000 0.494 189 G N 2.523 111.212 108.800 -0.186 0.000 2.298 189 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 189 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 189 G C -0.029 174.818 174.900 -0.088 0.000 1.075 189 G CA -0.063 44.967 45.100 -0.116 0.000 0.960 189 G HN 0.279 nan 8.290 nan 0.000 0.502 190 I N 0.077 120.592 120.570 -0.090 0.000 2.371 190 I HA 0.196 4.366 4.170 0.000 0.000 0.290 190 I C 1.049 177.117 176.117 -0.081 0.000 1.028 190 I CA -0.489 60.781 61.300 -0.050 0.000 1.345 190 I CB 1.154 39.145 38.000 -0.016 0.000 1.407 190 I HN 0.133 nan 8.210 nan 0.000 0.501 191 K N 7.481 127.821 120.400 -0.102 0.000 2.416 191 K HA 0.352 4.673 4.320 0.000 0.000 0.283 191 K C -0.848 175.651 176.600 -0.168 0.000 1.037 191 K CA 0.076 56.233 56.287 -0.217 0.000 0.995 191 K CB 0.647 32.930 32.500 -0.362 0.000 0.938 191 K HN 0.573 nan 8.250 nan 0.000 0.475 192 I N 4.459 124.873 120.570 -0.260 0.000 2.607 192 I HA 0.230 4.400 4.170 0.000 0.000 0.290 192 I C -1.806 174.141 176.117 -0.284 0.000 1.129 192 I CA -0.945 60.258 61.300 -0.162 0.000 1.042 192 I CB 1.247 39.197 38.000 -0.083 0.000 1.242 192 I HN 0.643 nan 8.210 nan 0.000 0.421 193 Y N 5.925 126.205 120.300 -0.034 0.000 2.587 193 Y HA 0.307 4.857 4.550 0.000 0.000 0.328 193 Y C 0.940 176.820 175.900 -0.033 0.000 0.980 193 Y CA -0.535 57.545 58.100 -0.034 0.000 1.272 193 Y CB 1.366 39.799 38.460 -0.046 0.000 1.094 193 Y HN 0.565 nan 8.280 nan 0.000 0.503 194 T N -1.176 113.431 114.554 0.089 0.000 2.754 194 T HA 0.067 4.417 4.350 0.000 0.000 0.286 194 T C 1.499 176.243 174.700 0.073 0.000 0.997 194 T CA -0.805 61.331 62.100 0.061 0.000 0.982 194 T CB 0.709 69.606 68.868 0.048 0.000 1.027 194 T HN 0.476 nan 8.240 nan 0.000 0.529 195 M N 0.299 119.925 119.600 0.044 0.000 2.267 195 M HA -0.116 4.364 4.480 0.000 0.000 0.263 195 M C 2.104 178.444 176.300 0.067 0.000 1.063 195 M CA 1.531 56.851 55.300 0.033 0.000 1.090 195 M CB -1.801 30.808 32.600 0.016 0.000 1.392 195 M HN 0.858 nan 8.290 nan 0.000 0.422 196 H N 0.370 119.439 119.070 -0.001 0.000 2.321 196 H HA -0.164 4.392 4.556 0.000 0.000 0.300 196 H C 1.484 176.823 175.328 0.017 0.000 1.087 196 H CA 2.067 58.116 56.048 0.002 0.000 1.319 196 H CB 0.321 30.079 29.762 -0.007 0.000 1.379 196 H HN 0.299 nan 8.280 nan 0.000 0.501 197 E N 0.065 120.297 120.200 0.054 0.000 2.106 197 E HA -0.093 4.257 4.350 0.000 0.000 0.192 197 E C 2.536 179.152 176.600 0.027 0.000 0.984 197 E CA 0.991 57.413 56.400 0.037 0.000 0.806 197 E CB -0.031 29.775 29.700 0.177 0.000 0.750 197 E HN 0.257 nan 8.360 nan 0.000 0.458 198 V N 1.487 121.419 119.914 0.029 0.000 2.427 198 V HA -0.237 3.883 4.120 0.000 0.000 0.248 198 V C 1.532 177.602 176.094 -0.039 0.000 1.051 198 V CA 1.850 64.141 62.300 -0.014 0.000 1.048 198 V CB -0.448 31.358 31.823 -0.028 0.000 0.666 198 V HN 0.219 nan 8.190 nan 0.000 0.456 199 D N 0.160 120.527 120.400 -0.055 0.000 2.097 199 D HA -0.126 4.514 4.640 0.000 0.000 0.195 199 D C 2.456 178.700 176.300 -0.093 0.000 0.989 199 D CA 1.315 55.275 54.000 -0.068 0.000 0.827 199 D CB -0.190 40.567 40.800 -0.071 0.000 0.966 199 D HN 0.399 nan 8.370 nan 0.000 0.456 200 R N -0.138 120.269 120.500 -0.155 0.000 2.119 200 R HA 0.103 4.443 4.340 0.000 0.000 0.222 200 R C 2.350 178.608 176.300 -0.070 0.000 1.088 200 R CA 0.507 56.523 56.100 -0.139 0.000 0.984 200 R CB 0.020 30.183 30.300 -0.227 0.000 0.884 200 R HN 0.213 nan 8.270 nan 0.000 0.447 201 L N -0.787 120.409 121.223 -0.046 0.000 2.357 201 L HA 0.251 4.591 4.340 0.000 0.000 0.211 201 L C 0.733 177.587 176.870 -0.026 0.000 1.075 201 L CA 0.245 55.075 54.840 -0.017 0.000 0.830 201 L CB -0.002 42.069 42.059 0.020 0.000 0.996 201 L HN 0.323 nan 8.230 nan 0.000 0.467 202 G N -0.037 108.742 108.800 -0.035 0.000 2.777 202 G HA2 -0.274 3.686 3.960 0.000 0.000 0.686 202 G HA3 -0.274 3.686 3.960 0.000 0.000 0.686 202 G C -0.028 174.840 174.900 -0.054 0.000 1.177 202 G CA -0.069 45.009 45.100 -0.036 0.000 0.775 202 G HN 0.001 nan 8.290 nan 0.000 0.613 203 M N 1.336 120.906 119.600 -0.051 0.000 2.213 203 M HA -0.014 4.467 4.480 0.000 0.000 0.263 203 M C 2.634 178.891 176.300 -0.073 0.000 1.062 203 M CA 3.216 58.476 55.300 -0.067 0.000 1.105 203 M CB -0.668 31.910 32.600 -0.036 0.000 1.385 203 M HN 0.774 nan 8.290 nan 0.000 0.417 204 T N -0.389 114.135 114.554 -0.049 0.000 2.708 204 T HA -0.185 4.165 4.350 0.000 0.000 0.266 204 T C 1.898 176.565 174.700 -0.055 0.000 1.037 204 T CA 1.751 63.825 62.100 -0.044 0.000 1.146 204 T CB -0.312 68.541 68.868 -0.025 0.000 0.865 204 T HN 0.446 nan 8.240 nan 0.000 0.435 205 R N 0.489 120.956 120.500 -0.054 0.000 2.075 205 R HA -0.052 4.288 4.340 0.000 0.000 0.232 205 R C 2.388 178.625 176.300 -0.105 0.000 1.126 205 R CA 1.000 57.071 56.100 -0.049 0.000 0.963 205 R CB -0.513 29.774 30.300 -0.022 0.000 0.858 205 R HN 0.210 nan 8.270 nan 0.000 0.435 206 V N 1.156 120.952 119.914 -0.196 0.000 2.282 206 V HA -0.330 3.790 4.120 0.000 0.000 0.249 206 V C 2.462 178.299 176.094 -0.428 0.000 1.057 206 V CA 1.758 63.761 62.300 -0.494 0.000 1.032 206 V CB -0.368 31.136 31.823 -0.531 0.000 0.645 206 V HN 0.377 nan 8.190 nan 0.000 0.447 207 M N -0.715 118.750 119.600 -0.224 0.000 2.175 207 M HA -0.121 4.359 4.480 0.000 0.000 0.264 207 M C 2.132 178.390 176.300 -0.070 0.000 1.063 207 M CA 1.454 56.677 55.300 -0.128 0.000 1.119 207 M CB -1.267 31.288 32.600 -0.076 0.000 1.377 207 M HN 0.450 nan 8.290 nan 0.000 0.415 208 E N 0.074 120.241 120.200 -0.055 0.000 2.077 208 E HA -0.191 4.159 4.350 0.000 0.000 0.193 208 E C 1.982 178.593 176.600 0.019 0.000 0.989 208 E CA 1.193 57.586 56.400 -0.012 0.000 0.800 208 E CB -0.077 29.619 29.700 -0.006 0.000 0.746 208 E HN 0.582 nan 8.360 nan 0.000 0.452 209 E N 0.101 120.309 120.200 0.013 0.000 2.051 209 E HA -0.155 4.195 4.350 0.000 0.000 0.192 209 E C 2.196 178.882 176.600 0.143 0.000 0.991 209 E CA 1.492 57.947 56.400 0.092 0.000 0.799 209 E CB -0.090 29.697 29.700 0.145 0.000 0.748 209 E HN 0.168 nan 8.360 nan 0.000 0.449 210 T N 1.504 116.101 114.554 0.072 0.000 2.674 210 T HA -0.143 4.207 4.350 0.000 0.000 0.265 210 T C 2.016 176.814 174.700 0.164 0.000 1.039 210 T CA 1.031 63.212 62.100 0.135 0.000 1.150 210 T CB -0.242 68.643 68.868 0.027 0.000 0.864 210 T HN 0.100 nan 8.240 nan 0.000 0.427 211 I N 1.238 121.860 120.570 0.087 0.000 2.208 211 I HA -0.209 3.962 4.170 0.000 0.000 0.245 211 I C 2.883 179.055 176.117 0.093 0.000 1.097 211 I CA 1.189 62.534 61.300 0.075 0.000 1.363 211 I CB -0.461 37.559 38.000 0.033 0.000 1.051 211 I HN 0.206 nan 8.210 nan 0.000 0.413 212 A N 0.092 122.974 122.820 0.104 0.000 1.873 212 A HA -0.271 4.049 4.320 0.000 0.000 0.215 212 A C 2.279 179.941 177.584 0.129 0.000 1.186 212 A CA 1.471 53.568 52.037 0.099 0.000 0.616 212 A CB -1.046 18.011 19.000 0.096 0.000 0.823 212 A HN 0.493 nan 8.150 nan 0.000 0.442 213 Y N 0.683 121.022 120.300 0.064 0.000 2.030 213 Y HA -0.245 4.305 4.550 0.000 0.000 0.274 213 Y C 2.052 177.993 175.900 0.070 0.000 1.153 213 Y CA 2.195 60.341 58.100 0.077 0.000 1.115 213 Y CB -0.456 38.068 38.460 0.106 0.000 0.969 213 Y HN 0.213 nan 8.280 nan 0.000 0.488 214 L N 0.217 121.533 121.223 0.155 0.000 2.046 214 L HA -0.253 4.087 4.340 0.000 0.000 0.208 214 L C 2.625 179.467 176.870 -0.047 0.000 1.077 214 L CA 1.943 56.801 54.840 0.029 0.000 0.747 214 L CB -0.665 41.474 42.059 0.133 0.000 0.896 214 L HN 0.201 nan 8.230 nan 0.000 0.432 215 K N 0.737 121.136 120.400 -0.000 0.000 2.063 215 K HA -0.227 4.094 4.320 0.000 0.000 0.208 215 K C 1.770 178.347 176.600 -0.039 0.000 1.048 215 K CA 1.838 58.119 56.287 -0.010 0.000 0.928 215 K CB -0.022 32.487 32.500 0.014 0.000 0.713 215 K HN 0.473 nan 8.250 nan 0.000 0.442 216 E N 0.408 120.574 120.200 -0.056 0.000 2.485 216 E HA -0.126 4.224 4.350 0.000 0.000 0.194 216 E C 0.504 177.039 176.600 -0.109 0.000 1.098 216 E CA 0.276 56.637 56.400 -0.066 0.000 0.878 216 E CB 0.102 29.773 29.700 -0.049 0.000 0.939 216 E HN 0.397 nan 8.360 nan 0.000 0.503 217 R N -0.381 120.027 120.500 -0.153 0.000 2.452 217 R HA 0.129 4.469 4.340 0.000 0.000 0.345 217 R C -0.291 175.833 176.300 -0.293 0.000 0.798 217 R CA 0.017 56.006 56.100 -0.186 0.000 1.050 217 R CB 0.158 30.337 30.300 -0.202 0.000 1.726 217 R HN 0.114 nan 8.270 nan 0.000 0.510 218 T N -1.656 112.764 114.554 -0.224 0.000 2.883 218 T HA 0.322 4.672 4.350 0.000 0.000 0.296 218 T C -0.419 174.231 174.700 -0.082 0.000 1.117 218 T CA -0.492 61.468 62.100 -0.233 0.000 1.006 218 T CB 2.100 70.832 68.868 -0.228 0.000 1.191 218 T HN 0.103 nan 8.240 nan 0.000 0.508 219 D N -1.075 119.317 120.400 -0.014 0.000 2.431 219 D HA 0.383 5.023 4.640 0.000 0.000 0.213 219 D C 0.665 177.071 176.300 0.176 0.000 1.130 219 D CA -0.256 53.802 54.000 0.097 0.000 0.834 219 D CB 0.221 41.107 40.800 0.145 0.000 0.985 219 D HN 1.057 nan 8.370 nan 0.000 0.504 220 G N -0.785 108.001 108.800 -0.023 0.000 2.596 220 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 220 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 220 G C -1.984 172.754 174.900 -0.269 0.000 1.513 220 G CA -0.651 44.294 45.100 -0.259 0.000 0.851 220 G HN 0.040 nan 8.290 nan 0.000 0.548 221 V N 1.236 121.040 119.914 -0.183 0.000 2.638 221 V HA 0.545 4.665 4.120 0.000 0.000 0.306 221 V C -0.754 175.322 176.094 -0.029 0.000 1.052 221 V CA -0.862 61.395 62.300 -0.072 0.000 0.885 221 V CB 1.811 33.629 31.823 -0.008 0.000 0.999 221 V HN 1.032 nan 8.190 nan 0.000 0.424 222 H N 4.289 123.311 119.070 -0.079 0.000 2.467 222 H HA 0.693 5.249 4.556 0.000 0.000 0.326 222 H C -0.980 174.346 175.328 -0.003 0.000 1.094 222 H CA -0.614 55.400 56.048 -0.056 0.000 1.253 222 H CB 1.636 31.377 29.762 -0.035 0.000 1.439 222 H HN 0.575 nan 8.280 nan 0.000 0.479 223 L N 4.443 125.323 121.223 -0.572 0.000 2.265 223 L HA 0.390 4.730 4.340 0.000 0.000 0.289 223 L C -0.600 175.799 176.870 -0.786 0.000 1.033 223 L CA 0.133 54.676 54.840 -0.495 0.000 0.814 223 L CB 1.218 43.090 42.059 -0.311 0.000 1.203 223 L HN 0.603 nan 8.230 nan 0.000 0.423 224 S N 6.141 121.498 115.700 -0.573 0.000 2.505 224 S HA 0.455 4.925 4.470 0.000 0.000 0.280 224 S C -0.670 173.585 174.600 -0.575 0.000 1.197 224 S CA -0.559 57.318 58.200 -0.538 0.000 1.138 224 S CB -0.137 62.801 63.200 -0.437 0.000 1.010 224 S HN 0.670 nan 8.310 nan 0.000 0.480 225 L N 4.518 125.324 121.223 -0.695 0.000 2.257 225 L HA 0.521 4.861 4.340 0.000 0.000 0.290 225 L C -0.547 175.980 176.870 -0.572 0.000 1.044 225 L CA -0.432 54.012 54.840 -0.661 0.000 0.810 225 L CB 0.857 42.276 42.059 -1.067 0.000 1.193 225 L HN 0.445 nan 8.230 nan 0.000 0.425 226 D N 4.607 124.801 120.400 -0.344 0.000 2.274 226 D HA 0.100 4.740 4.640 0.000 0.000 0.239 226 D C 1.023 177.294 176.300 -0.047 0.000 1.104 226 D CA -0.457 53.392 54.000 -0.251 0.000 0.840 226 D CB 1.504 42.272 40.800 -0.052 0.000 1.100 226 D HN 0.425 nan 8.370 nan 0.000 0.477 227 L N 3.320 124.524 121.223 -0.032 0.000 2.261 227 L HA -0.163 4.177 4.340 0.000 0.000 0.216 227 L C 1.490 178.415 176.870 0.091 0.000 1.114 227 L CA 1.367 56.239 54.840 0.053 0.000 0.777 227 L CB -1.017 41.080 42.059 0.063 0.000 0.910 227 L HN 0.585 nan 8.230 nan 0.000 0.440 228 D N -1.409 119.047 120.400 0.092 0.000 2.378 228 D HA -0.085 4.555 4.640 0.000 0.000 0.227 228 D C 1.927 178.297 176.300 0.116 0.000 1.012 228 D CA 0.829 54.899 54.000 0.116 0.000 0.905 228 D CB -0.436 40.459 40.800 0.159 0.000 0.895 228 D HN 0.194 nan 8.370 nan 0.000 0.532 229 G N -0.144 108.737 108.800 0.136 0.000 2.448 229 G HA2 -0.003 3.957 3.960 0.000 0.000 0.218 229 G HA3 -0.003 3.957 3.960 0.000 0.000 0.218 229 G C 0.564 175.519 174.900 0.092 0.000 1.135 229 G CA 0.127 45.285 45.100 0.098 0.000 0.784 229 G HN 0.226 nan 8.290 nan 0.000 0.543 230 L N 0.414 121.729 121.223 0.153 0.000 2.418 230 L HA 0.327 4.667 4.340 0.000 0.000 0.265 230 L C 0.174 177.098 176.870 0.090 0.000 1.143 230 L CA -0.529 54.395 54.840 0.139 0.000 0.809 230 L CB 1.240 43.402 42.059 0.172 0.000 1.124 230 L HN 0.045 nan 8.230 nan 0.000 0.456 231 D N 1.826 122.272 120.400 0.077 0.000 2.414 231 D HA 0.080 4.721 4.640 0.000 0.000 0.242 231 D C -1.729 174.604 176.300 0.056 0.000 1.129 231 D CA -0.939 53.093 54.000 0.054 0.000 0.885 231 D CB 1.112 41.941 40.800 0.048 0.000 1.198 231 D HN 0.299 nan 8.370 nan 0.000 0.437 232 P HA -0.145 nan 4.420 nan 0.000 0.224 232 P C 0.790 178.110 177.300 0.033 0.000 1.142 232 P CA 0.895 64.018 63.100 0.039 0.000 0.778 232 P CB 0.044 31.763 31.700 0.032 0.000 0.764 233 S N -2.030 113.690 115.700 0.034 0.000 2.428 233 S HA -0.083 4.387 4.470 0.000 0.000 0.230 233 S C 1.507 176.124 174.600 0.028 0.000 1.014 233 S CA 1.039 59.255 58.200 0.027 0.000 0.957 233 S CB -0.632 62.584 63.200 0.026 0.000 0.784 233 S HN 0.073 nan 8.310 nan 0.000 0.499 234 D N 1.764 122.193 120.400 0.048 0.000 2.324 234 D HA 0.344 4.984 4.640 0.000 0.000 0.212 234 D C 0.614 176.945 176.300 0.053 0.000 0.984 234 D CA 0.926 54.960 54.000 0.056 0.000 0.885 234 D CB 0.298 41.171 40.800 0.122 0.000 0.996 234 D HN 0.504 nan 8.370 nan 0.000 0.505 235 A N 1.648 124.506 122.820 0.063 0.000 3.105 235 A HA 0.346 4.666 4.320 0.000 0.000 0.336 235 A C -1.807 175.802 177.584 0.042 0.000 1.042 235 A CA -0.963 51.109 52.037 0.059 0.000 0.851 235 A CB 0.951 20.003 19.000 0.087 0.000 1.068 235 A HN -0.122 nan 8.150 nan 0.000 0.477 236 P HA -0.099 nan 4.420 nan 0.000 0.217 236 P C 1.067 178.376 177.300 0.015 0.000 1.150 236 P CA 1.439 64.550 63.100 0.018 0.000 0.832 236 P CB 0.083 31.788 31.700 0.008 0.000 0.787 237 G N 1.388 110.194 108.800 0.010 0.000 2.985 237 G HA2 0.410 4.370 3.960 0.000 0.000 0.282 237 G HA3 0.410 4.370 3.960 0.000 0.000 0.282 237 G C 0.064 174.969 174.900 0.009 0.000 0.791 237 G CA -0.152 44.949 45.100 0.003 0.000 1.934 237 G HN 0.261 nan 8.290 nan 0.000 0.563 238 V N -0.601 119.321 119.914 0.013 0.000 3.040 238 V HA 0.877 4.998 4.120 0.000 0.000 0.312 238 V C 1.206 177.300 176.094 0.000 0.000 1.115 238 V CA -0.154 62.154 62.300 0.014 0.000 0.998 238 V CB 1.428 33.275 31.823 0.039 0.000 1.042 238 V HN 0.356 nan 8.190 nan 0.000 0.433 239 G N 1.109 109.896 108.800 -0.022 0.000 2.433 239 G HA2 0.033 3.994 3.960 0.000 0.000 0.216 239 G HA3 0.033 3.994 3.960 0.000 0.000 0.216 239 G C 0.633 175.515 174.900 -0.030 0.000 1.186 239 G CA 1.366 46.434 45.100 -0.054 0.000 0.779 239 G HN 0.918 nan 8.290 nan 0.000 0.543 240 T N 2.272 116.829 114.554 0.005 0.000 3.141 240 T HA 0.466 4.816 4.350 0.000 0.000 0.377 240 T C -2.829 171.959 174.700 0.147 0.000 1.258 240 T CA -0.885 61.254 62.100 0.065 0.000 1.263 240 T CB 2.359 71.246 68.868 0.032 0.000 1.066 240 T HN -0.042 nan 8.240 nan 0.000 0.546 241 P HA 0.330 nan 4.420 nan 0.000 0.268 241 P C -0.871 176.478 177.300 0.081 0.000 1.204 241 P CA -0.348 62.801 63.100 0.082 0.000 0.768 241 P CB 0.730 32.461 31.700 0.051 0.000 0.842 242 V N 4.593 124.539 119.914 0.053 0.000 2.623 242 V HA 0.313 4.433 4.120 0.000 0.000 0.304 242 V C 0.522 176.618 176.094 0.003 0.000 1.054 242 V CA -0.909 61.397 62.300 0.011 0.000 0.882 242 V CB 1.530 33.312 31.823 -0.070 0.000 1.002 242 V HN 0.478 nan 8.190 nan 0.000 0.424 243 I N 1.577 122.150 120.570 0.005 0.000 2.938 243 I HA 0.660 4.830 4.170 0.000 0.000 0.285 243 I C 1.082 177.199 176.117 -0.001 0.000 1.182 243 I CA 0.769 62.073 61.300 0.007 0.000 1.388 243 I CB 0.529 38.534 38.000 0.009 0.000 1.390 243 I HN 0.953 nan 8.210 nan 0.000 0.600 244 G N 2.825 111.629 108.800 0.005 0.000 2.171 244 G HA2 -0.100 3.860 3.960 0.000 0.000 0.238 244 G HA3 -0.100 3.860 3.960 0.000 0.000 0.238 244 G C 0.199 175.099 174.900 -0.000 0.000 1.039 244 G CA -0.055 45.047 45.100 0.004 0.000 0.759 244 G HN 1.363 nan 8.290 nan 0.000 0.501 245 G N -1.174 107.630 108.800 0.007 0.000 2.532 245 G HA2 0.704 4.665 3.960 0.000 0.000 0.291 245 G HA3 0.704 4.665 3.960 0.000 0.000 0.291 245 G C 0.445 175.354 174.900 0.014 0.000 1.349 245 G CA -1.114 43.989 45.100 0.004 0.000 1.038 245 G HN 0.675 nan 8.290 nan 0.000 0.518 246 L N 0.663 121.893 121.223 0.013 0.000 2.456 246 L HA 0.260 4.600 4.340 0.000 0.000 0.272 246 L C 1.466 178.384 176.870 0.080 0.000 1.189 246 L CA -0.502 54.357 54.840 0.032 0.000 0.846 246 L CB 0.709 42.783 42.059 0.025 0.000 1.111 246 L HN 0.692 nan 8.230 nan 0.000 0.475 247 T N -1.521 113.079 114.554 0.077 0.000 2.816 247 T HA 0.057 4.407 4.350 0.000 0.000 0.282 247 T C 0.809 175.595 174.700 0.143 0.000 0.993 247 T CA -0.309 61.855 62.100 0.107 0.000 0.994 247 T CB 0.615 69.534 68.868 0.085 0.000 1.025 247 T HN 0.527 nan 8.240 nan 0.000 0.529 248 Y N 1.158 121.495 120.300 0.063 0.000 2.224 248 Y HA -0.019 4.531 4.550 0.000 0.000 0.289 248 Y C 2.714 178.667 175.900 0.089 0.000 1.146 248 Y CA 1.272 59.416 58.100 0.073 0.000 1.182 248 Y CB -0.216 38.269 38.460 0.041 0.000 0.983 248 Y HN 0.617 nan 8.280 nan 0.000 0.524 249 R N 0.252 120.770 120.500 0.030 0.000 2.081 249 R HA -0.165 4.175 4.340 0.000 0.000 0.235 249 R C 2.191 178.468 176.300 -0.039 0.000 1.131 249 R CA 1.950 58.031 56.100 -0.032 0.000 0.960 249 R CB -0.242 30.087 30.300 0.048 0.000 0.856 249 R HN 0.500 nan 8.270 nan 0.000 0.436 250 E N -0.193 120.007 120.200 -0.001 0.000 2.072 250 E HA -0.126 4.224 4.350 0.000 0.000 0.191 250 E C 2.040 178.651 176.600 0.018 0.000 0.985 250 E CA 1.437 57.845 56.400 0.014 0.000 0.801 250 E CB 0.057 29.777 29.700 0.033 0.000 0.750 250 E HN 0.203 nan 8.360 nan 0.000 0.452 251 S N -0.011 115.698 115.700 0.016 0.000 2.383 251 S HA -0.175 4.295 4.470 0.000 0.000 0.227 251 S C 1.815 176.316 174.600 -0.165 0.000 1.026 251 S CA 0.822 59.018 58.200 -0.007 0.000 0.981 251 S CB -0.324 62.885 63.200 0.015 0.000 0.818 251 S HN 0.393 nan 8.310 nan 0.000 0.472 252 H N 0.965 119.797 119.070 -0.396 0.000 2.357 252 H HA -0.010 4.546 4.556 0.000 0.000 0.301 252 H C 2.235 177.440 175.328 -0.204 0.000 1.082 252 H CA 1.445 57.253 56.048 -0.400 0.000 1.342 252 H CB -0.307 29.095 29.762 -0.602 0.000 1.389 252 H HN 0.310 nan 8.280 nan 0.000 0.511 253 L N 1.280 122.449 121.223 -0.091 0.000 2.017 253 L HA -0.079 4.261 4.340 0.000 0.000 0.208 253 L C 2.761 179.558 176.870 -0.121 0.000 1.073 253 L CA 2.098 56.891 54.840 -0.080 0.000 0.745 253 L CB -1.144 40.904 42.059 -0.018 0.000 0.894 253 L HN 0.287 nan 8.230 nan 0.000 0.432 254 A N -0.614 122.150 122.820 -0.093 0.000 1.883 254 A HA -0.248 4.072 4.320 0.000 0.000 0.217 254 A C 2.220 179.719 177.584 -0.142 0.000 1.186 254 A CA 2.362 54.352 52.037 -0.078 0.000 0.624 254 A CB -0.601 18.404 19.000 0.007 0.000 0.822 254 A HN 0.510 nan 8.150 nan 0.000 0.444 255 M N -0.411 119.062 119.600 -0.211 0.000 2.117 255 M HA -0.132 4.348 4.480 0.000 0.000 0.262 255 M C 1.922 178.084 176.300 -0.231 0.000 1.065 255 M CA 1.465 56.627 55.300 -0.231 0.000 1.114 255 M CB -1.583 30.870 32.600 -0.245 0.000 1.361 255 M HN 0.540 nan 8.290 nan 0.000 0.408 256 E N -0.189 119.846 120.200 -0.275 0.000 2.077 256 E HA -0.156 4.194 4.350 0.000 0.000 0.193 256 E C 2.090 178.612 176.600 -0.131 0.000 0.989 256 E CA 1.195 57.465 56.400 -0.216 0.000 0.800 256 E CB -0.147 29.414 29.700 -0.232 0.000 0.746 256 E HN 0.489 nan 8.360 nan 0.000 0.452 257 M N 0.430 119.963 119.600 -0.112 0.000 2.117 257 M HA -0.163 4.317 4.480 0.000 0.000 0.262 257 M C 2.330 178.590 176.300 -0.067 0.000 1.065 257 M CA 1.276 56.533 55.300 -0.072 0.000 1.114 257 M CB -0.222 32.342 32.600 -0.059 0.000 1.361 257 M HN 0.126 nan 8.290 nan 0.000 0.408 258 L N -0.247 120.925 121.223 -0.086 0.000 2.046 258 L HA -0.179 4.161 4.340 0.000 0.000 0.208 258 L C 2.872 179.694 176.870 -0.081 0.000 1.077 258 L CA 1.156 55.949 54.840 -0.078 0.000 0.747 258 L CB -0.916 41.081 42.059 -0.102 0.000 0.896 258 L HN 0.308 nan 8.230 nan 0.000 0.432 259 A N -0.439 122.314 122.820 -0.111 0.000 1.865 259 A HA -0.257 4.063 4.320 0.000 0.000 0.217 259 A C 2.303 179.858 177.584 -0.048 0.000 1.191 259 A CA 1.798 53.776 52.037 -0.100 0.000 0.623 259 A CB -0.565 18.368 19.000 -0.113 0.000 0.826 259 A HN 0.381 nan 8.150 nan 0.000 0.444 260 E N -0.079 120.095 120.200 -0.044 0.000 2.058 260 E HA -0.194 4.156 4.350 0.000 0.000 0.194 260 E C 2.265 178.858 176.600 -0.011 0.000 0.997 260 E CA 1.330 57.717 56.400 -0.022 0.000 0.801 260 E CB -0.319 29.366 29.700 -0.024 0.000 0.746 260 E HN 0.505 nan 8.360 nan 0.000 0.450 261 A N 0.489 123.300 122.820 -0.015 0.000 2.019 261 A HA -0.170 4.150 4.320 0.000 0.000 0.219 261 A C 1.009 178.599 177.584 0.010 0.000 1.164 261 A CA 1.375 53.412 52.037 -0.001 0.000 0.644 261 A CB -0.126 18.872 19.000 -0.003 0.000 0.805 261 A HN 0.390 nan 8.150 nan 0.000 0.449 262 Q N -2.132 117.673 119.800 0.008 0.000 2.494 262 Q HA -0.241 4.099 4.340 0.000 0.000 0.266 262 Q C 0.863 176.891 176.000 0.046 0.000 1.053 262 Q CA 1.338 57.159 55.803 0.030 0.000 1.029 262 Q CB -2.499 26.263 28.738 0.039 0.000 1.423 262 Q HN 1.027 nan 8.270 nan 0.000 0.516 263 I N -4.247 116.342 120.570 0.032 0.000 3.427 263 I HA 0.082 4.252 4.170 0.000 0.000 0.288 263 I C 0.797 176.943 176.117 0.047 0.000 1.249 263 I CA -0.222 61.100 61.300 0.038 0.000 1.421 263 I CB 0.188 38.202 38.000 0.024 0.000 1.086 263 I HN -0.078 nan 8.210 nan 0.000 0.448 264 I N 3.929 124.533 120.570 0.057 0.000 2.436 264 I HA 0.024 4.194 4.170 0.000 0.000 0.289 264 I C 1.374 177.634 176.117 0.238 0.000 1.083 264 I CA 0.404 61.762 61.300 0.098 0.000 1.372 264 I CB 0.648 38.688 38.000 0.068 0.000 1.408 264 I HN 0.321 nan 8.210 nan 0.000 0.516 265 T N 0.769 115.388 114.554 0.109 0.000 3.023 265 T HA 0.208 4.558 4.350 0.000 0.000 0.253 265 T C 0.506 174.967 174.700 -0.398 0.000 1.038 265 T CA -0.002 62.133 62.100 0.059 0.000 0.962 265 T CB 0.128 69.010 68.868 0.024 0.000 1.018 265 T HN 0.638 nan 8.240 nan 0.000 0.521 266 S N -0.363 115.049 115.700 -0.479 0.000 2.578 266 S HA 0.800 5.271 4.470 0.000 0.000 0.272 266 S C -1.363 173.167 174.600 -0.116 0.000 1.145 266 S CA -0.582 57.175 58.200 -0.739 0.000 0.835 266 S CB 1.395 64.461 63.200 -0.223 0.000 1.104 266 S HN 1.081 nan 8.310 nan 0.000 0.458 267 A N 0.837 123.698 122.820 0.068 0.000 2.610 267 A HA 0.908 5.229 4.320 0.000 0.000 0.291 267 A C -1.565 176.152 177.584 0.222 0.000 1.086 267 A CA -0.610 51.496 52.037 0.115 0.000 0.677 267 A CB 1.581 20.802 19.000 0.368 0.000 1.278 267 A HN 1.359 nan 8.150 nan 0.000 0.414 268 E N 0.219 120.442 120.200 0.038 0.000 2.335 268 E HA 0.631 4.981 4.350 0.000 0.000 0.280 268 E C -2.053 174.473 176.600 -0.124 0.000 0.918 268 E CA -0.593 55.872 56.400 0.108 0.000 0.765 268 E CB 1.505 31.260 29.700 0.092 0.000 1.218 268 E HN 0.305 nan 8.360 nan 0.000 0.425 269 F N 2.074 121.972 119.950 -0.087 0.000 2.402 269 F HA 0.444 4.971 4.527 0.000 0.000 0.355 269 F C 0.185 175.903 175.800 -0.137 0.000 1.123 269 F CA -0.639 57.286 58.000 -0.125 0.000 1.021 269 F CB 1.889 40.847 39.000 -0.070 0.000 1.160 269 F HN 0.491 nan 8.300 nan 0.000 0.451 270 V N -0.712 119.111 119.914 -0.151 0.000 3.164 270 V HA 0.641 4.762 4.120 0.000 0.000 0.313 270 V C 0.086 176.098 176.094 -0.136 0.000 1.188 270 V CA -1.108 61.092 62.300 -0.168 0.000 1.058 270 V CB 1.891 33.505 31.823 -0.350 0.000 1.110 270 V HN 0.710 nan 8.190 nan 0.000 0.453 271 E N -1.349 118.789 120.200 -0.103 0.000 3.170 271 E HA -0.164 4.186 4.350 0.000 0.000 0.284 271 E C 0.022 176.602 176.600 -0.033 0.000 0.967 271 E CA 0.883 57.242 56.400 -0.069 0.000 0.919 271 E CB -1.596 28.062 29.700 -0.070 0.000 1.469 271 E HN 0.690 nan 8.360 nan 0.000 0.444 272 V N 1.851 121.755 119.914 -0.015 0.000 2.521 272 V HA 0.110 4.230 4.120 0.000 0.000 0.286 272 V C 0.670 176.756 176.094 -0.013 0.000 1.034 272 V CA 0.187 62.487 62.300 -0.001 0.000 1.045 272 V CB 1.115 32.947 31.823 0.014 0.000 0.974 272 V HN 0.219 nan 8.190 nan 0.000 0.480 273 N N 6.656 125.348 118.700 -0.013 0.000 2.573 273 N HA 0.413 5.153 4.740 0.000 0.000 0.262 273 N C -2.055 173.441 175.510 -0.023 0.000 1.029 273 N CA -2.160 50.878 53.050 -0.021 0.000 0.882 273 N CB 2.299 40.773 38.487 -0.021 0.000 1.204 273 N HN 0.130 nan 8.380 nan 0.000 0.519 274 P HA -0.043 nan 4.420 nan 0.000 0.219 274 P C 1.198 178.473 177.300 -0.042 0.000 1.146 274 P CA 0.950 64.022 63.100 -0.048 0.000 0.808 274 P CB 0.333 31.996 31.700 -0.062 0.000 0.779 275 I N -1.682 118.869 120.570 -0.031 0.000 2.394 275 I HA -0.167 4.003 4.170 0.000 0.000 0.251 275 I C 1.761 177.866 176.117 -0.021 0.000 1.136 275 I CA 1.325 62.610 61.300 -0.026 0.000 1.425 275 I CB -0.272 37.716 38.000 -0.020 0.000 1.079 275 I HN -0.044 nan 8.210 nan 0.000 0.425 276 L N -0.503 120.710 121.223 -0.017 0.000 2.693 276 L HA 0.163 4.503 4.340 0.000 0.000 0.235 276 L C 0.365 177.227 176.870 -0.012 0.000 1.127 276 L CA -0.226 54.608 54.840 -0.010 0.000 0.914 276 L CB -0.039 42.019 42.059 -0.003 0.000 1.193 276 L HN 0.097 nan 8.230 nan 0.000 0.502 277 D N 0.777 121.165 120.400 -0.020 0.000 2.354 277 D HA 0.147 4.787 4.640 0.000 0.000 0.247 277 D C -0.397 175.886 176.300 -0.027 0.000 1.138 277 D CA 0.039 54.026 54.000 -0.022 0.000 0.958 277 D CB 1.127 41.908 40.800 -0.031 0.000 1.144 277 D HN -0.089 nan 8.370 nan 0.000 0.458 278 E N 0.925 121.110 120.200 -0.025 0.000 2.149 278 E HA 0.337 4.688 4.350 0.000 0.000 0.255 278 E C -0.551 176.029 176.600 -0.032 0.000 0.888 278 E CA -0.393 55.991 56.400 -0.026 0.000 0.742 278 E CB 0.737 30.425 29.700 -0.020 0.000 1.164 278 E HN 0.344 nan 8.360 nan 0.000 0.422 279 R N 3.026 123.502 120.500 -0.040 0.000 3.333 279 R HA -0.285 4.055 4.340 0.000 0.000 0.256 279 R C -0.095 176.179 176.300 -0.043 0.000 1.010 279 R CA 0.505 56.581 56.100 -0.041 0.000 0.680 279 R CB -1.668 28.619 30.300 -0.021 0.000 1.102 279 R HN 0.732 nan 8.270 nan 0.000 0.440 280 N N -0.458 118.202 118.700 -0.068 0.000 2.708 280 N HA -0.237 4.503 4.740 0.000 0.000 0.251 280 N C 1.037 176.534 175.510 -0.021 0.000 1.123 280 N CA 1.839 54.853 53.050 -0.060 0.000 0.739 280 N CB -0.319 38.124 38.487 -0.073 0.000 1.113 280 N HN 0.673 nan 8.380 nan 0.000 0.561 281 K N -0.837 119.548 120.400 -0.025 0.000 2.009 281 K HA -0.135 4.185 4.320 0.000 0.000 0.210 281 K C 1.369 177.958 176.600 -0.018 0.000 1.049 281 K CA 2.039 58.309 56.287 -0.028 0.000 0.929 281 K CB -0.313 32.167 32.500 -0.034 0.000 0.714 281 K HN 0.383 nan 8.250 nan 0.000 0.440 282 T N 0.835 115.386 114.554 -0.005 0.000 2.720 282 T HA -0.134 4.216 4.350 0.000 0.000 0.268 282 T C 1.916 176.633 174.700 0.029 0.000 1.037 282 T CA 1.321 63.433 62.100 0.019 0.000 1.144 282 T CB -0.349 68.533 68.868 0.023 0.000 0.864 282 T HN 0.436 nan 8.240 nan 0.000 0.444 283 A N 1.432 124.262 122.820 0.015 0.000 1.902 283 A HA -0.092 4.229 4.320 0.000 0.000 0.217 283 A C 2.619 180.217 177.584 0.023 0.000 1.181 283 A CA 1.881 53.931 52.037 0.022 0.000 0.623 283 A CB -0.848 18.163 19.000 0.018 0.000 0.818 283 A HN 0.441 nan 8.150 nan 0.000 0.443 284 S N -0.590 115.120 115.700 0.016 0.000 2.402 284 S HA -0.099 4.371 4.470 0.000 0.000 0.229 284 S C 1.844 176.448 174.600 0.007 0.000 1.021 284 S CA 1.283 59.486 58.200 0.006 0.000 0.974 284 S CB -0.323 62.870 63.200 -0.011 0.000 0.800 284 S HN 0.341 nan 8.310 nan 0.000 0.484 285 V N 1.885 121.810 119.914 0.017 0.000 2.358 285 V HA -0.165 3.955 4.120 0.000 0.000 0.246 285 V C 2.615 178.803 176.094 0.157 0.000 1.047 285 V CA 1.593 63.945 62.300 0.088 0.000 1.035 285 V CB -1.129 30.753 31.823 0.099 0.000 0.658 285 V HN 0.526 nan 8.190 nan 0.000 0.452 286 A N -0.097 122.782 122.820 0.098 0.000 1.883 286 A HA -0.180 4.140 4.320 0.000 0.000 0.217 286 A C 2.379 179.903 177.584 -0.100 0.000 1.186 286 A CA 2.220 54.299 52.037 0.070 0.000 0.624 286 A CB -0.739 18.301 19.000 0.066 0.000 0.822 286 A HN 0.341 nan 8.150 nan 0.000 0.444 287 V N -0.198 119.673 119.914 -0.071 0.000 2.407 287 V HA -0.233 3.887 4.120 0.000 0.000 0.248 287 V C 3.022 179.087 176.094 -0.049 0.000 1.055 287 V CA 1.900 64.139 62.300 -0.102 0.000 1.049 287 V CB -1.234 30.555 31.823 -0.057 0.000 0.662 287 V HN 0.626 nan 8.190 nan 0.000 0.455 288 A N -0.235 122.612 122.820 0.046 0.000 1.898 288 A HA -0.113 4.207 4.320 0.000 0.000 0.216 288 A C 2.214 179.885 177.584 0.145 0.000 1.181 288 A CA 1.577 53.696 52.037 0.137 0.000 0.620 288 A CB -0.469 18.682 19.000 0.253 0.000 0.819 288 A HN 0.494 nan 8.150 nan 0.000 0.442 289 L N -1.294 120.003 121.223 0.123 0.000 2.046 289 L HA -0.198 4.143 4.340 0.000 0.000 0.208 289 L C 2.858 179.682 176.870 -0.076 0.000 1.077 289 L CA 1.529 56.401 54.840 0.054 0.000 0.747 289 L CB -0.517 41.641 42.059 0.164 0.000 0.896 289 L HN 0.421 nan 8.230 nan 0.000 0.432 290 M N -0.540 118.899 119.600 -0.268 0.000 2.159 290 M HA -0.126 4.354 4.480 0.000 0.000 0.263 290 M C 2.310 178.607 176.300 -0.004 0.000 1.063 290 M CA 1.785 56.908 55.300 -0.294 0.000 1.110 290 M CB -0.803 31.523 32.600 -0.456 0.000 1.374 290 M HN 0.357 nan 8.290 nan 0.000 0.411 291 G N -0.518 108.273 108.800 -0.014 0.000 2.440 291 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 291 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 291 G C 1.599 176.515 174.900 0.027 0.000 1.154 291 G CA 1.267 46.389 45.100 0.037 0.000 0.767 291 G HN 0.428 nan 8.290 nan 0.000 0.552 292 S N 0.165 115.842 115.700 -0.037 0.000 2.368 292 S HA -0.063 4.407 4.470 0.000 0.000 0.224 292 S C 2.156 176.652 174.600 -0.174 0.000 1.029 292 S CA 0.960 59.077 58.200 -0.137 0.000 0.988 292 S CB -0.276 62.717 63.200 -0.345 0.000 0.838 292 S HN 0.249 nan 8.310 nan 0.000 0.462 293 L N 0.915 122.003 121.223 -0.224 0.000 2.042 293 L HA 0.007 4.348 4.340 0.000 0.000 0.210 293 L C 1.151 177.693 176.870 -0.546 0.000 1.076 293 L CA 1.811 56.415 54.840 -0.393 0.000 0.749 293 L CB -0.648 41.127 42.059 -0.472 0.000 0.893 293 L HN 0.239 nan 8.230 nan 0.000 0.432 294 F N -0.154 119.706 119.950 -0.150 0.000 2.693 294 F HA 0.391 4.918 4.527 0.000 0.000 0.303 294 F C 1.768 177.607 175.800 0.064 0.000 1.143 294 F CA 0.483 58.404 58.000 -0.132 0.000 1.389 294 F CB -0.121 38.647 39.000 -0.387 0.000 1.060 294 F HN 0.220 nan 8.300 nan 0.000 0.535 295 G N -0.249 108.608 108.800 0.095 0.000 2.211 295 G HA2 -0.245 3.715 3.960 0.000 0.000 0.201 295 G HA3 -0.245 3.715 3.960 0.000 0.000 0.201 295 G C 0.170 175.109 174.900 0.064 0.000 0.997 295 G CA -0.474 44.682 45.100 0.093 0.000 0.652 295 G HN 0.318 nan 8.290 nan 0.000 0.500 296 E N 1.354 121.590 120.200 0.061 0.000 2.415 296 E HA 0.395 4.745 4.350 0.000 0.000 0.260 296 E C 0.180 176.804 176.600 0.040 0.000 1.016 296 E CA 0.467 56.898 56.400 0.053 0.000 0.924 296 E CB 0.232 29.970 29.700 0.063 0.000 0.961 296 E HN 0.362 nan 8.360 nan 0.000 0.459 297 K N 3.985 124.413 120.400 0.046 0.000 2.259 297 K HA 0.273 4.593 4.320 0.000 0.000 0.252 297 K C 0.564 177.202 176.600 0.064 0.000 0.936 297 K CA -0.610 55.705 56.287 0.046 0.000 0.810 297 K CB 1.269 33.787 32.500 0.030 0.000 1.143 297 K HN 0.490 nan 8.250 nan 0.000 0.427 298 L N 1.985 123.257 121.223 0.081 0.000 2.622 298 L HA 0.065 4.405 4.340 0.000 0.000 0.233 298 L C 0.394 177.291 176.870 0.046 0.000 1.156 298 L CA 0.431 55.315 54.840 0.073 0.000 0.866 298 L CB -0.253 41.859 42.059 0.089 0.000 0.980 298 L HN 0.666 nan 8.230 nan 0.000 0.448 299 M N 0.000 119.623 119.600 0.039 0.000 2.572 299 M HA 0.000 4.480 4.480 0.000 0.000 0.227 299 M CA 0.000 55.317 55.300 0.028 0.000 0.988 299 M CB 0.000 32.615 32.600 0.025 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411