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_C 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 0.000 176.363 176.300 0.104 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 0.399 120.903 120.400 0.173 0.000 2.107 2 K HA 0.746 5.067 4.320 0.001 0.000 0.251 2 K C -2.899 173.824 176.600 0.206 0.000 1.012 2 K CA -1.196 55.193 56.287 0.169 0.000 0.920 2 K CB 0.425 33.034 32.500 0.182 0.000 1.033 2 K HN 0.336 nan 8.250 nan 0.000 0.478 3 P HA 0.192 nan 4.420 nan 0.000 0.272 3 P C -0.639 176.735 177.300 0.124 0.000 1.240 3 P CA -0.241 62.939 63.100 0.133 0.000 0.791 3 P CB 0.472 32.224 31.700 0.086 0.000 0.978 4 I N 0.110 120.700 120.570 0.033 0.000 2.530 4 I HA 0.337 4.508 4.170 0.001 0.000 0.297 4 I C -0.149 175.972 176.117 0.006 0.000 1.011 4 I CA -0.395 60.896 61.300 -0.015 0.000 1.107 4 I CB 1.934 39.725 38.000 -0.347 0.000 1.285 4 I HN 0.121 nan 8.210 nan 0.000 0.436 5 S N 5.739 121.476 115.700 0.061 0.000 2.659 5 S HA 0.575 5.045 4.470 0.001 0.000 0.312 5 S C -0.409 174.220 174.600 0.047 0.000 1.114 5 S CA -0.477 57.747 58.200 0.040 0.000 1.063 5 S CB 1.118 64.349 63.200 0.051 0.000 0.996 5 S HN 0.329 nan 8.310 nan 0.000 0.478 6 I N 3.866 124.444 120.570 0.013 0.000 2.396 6 I HA 0.453 4.624 4.170 0.001 0.000 0.292 6 I C -0.585 175.550 176.117 0.031 0.000 0.999 6 I CA -0.429 60.883 61.300 0.020 0.000 1.310 6 I CB 0.985 38.974 38.000 -0.019 0.000 1.404 6 I HN 0.467 nan 8.210 nan 0.000 0.496 7 I N 4.818 125.416 120.570 0.047 0.000 2.499 7 I HA 0.404 4.575 4.170 0.001 0.000 0.288 7 I C 0.180 176.324 176.117 0.046 0.000 1.048 7 I CA -0.454 60.872 61.300 0.044 0.000 1.062 7 I CB 2.043 40.073 38.000 0.051 0.000 1.238 7 I HN 0.570 nan 8.210 nan 0.000 0.426 8 G N 4.912 113.734 108.800 0.036 0.000 2.371 8 G HA2 0.617 4.578 3.960 0.001 0.000 0.326 8 G HA3 0.617 4.578 3.960 0.001 0.000 0.326 8 G C -0.811 174.110 174.900 0.035 0.000 1.127 8 G CA -0.376 44.745 45.100 0.035 0.000 0.885 8 G HN 0.348 nan 8.290 nan 0.000 0.477 9 V N 3.417 123.353 119.914 0.037 0.000 2.380 9 V HA 0.272 4.392 4.120 0.001 0.000 0.268 9 V C -2.044 174.069 176.094 0.031 0.000 1.008 9 V CA -1.388 60.934 62.300 0.037 0.000 0.823 9 V CB 1.765 33.615 31.823 0.046 0.000 1.053 9 V HN 0.714 nan 8.190 nan 0.000 0.446 10 P HA 0.083 nan 4.420 nan 0.000 0.232 10 P C -0.133 177.179 177.300 0.019 0.000 1.738 10 P CA 0.182 63.293 63.100 0.019 0.000 0.948 10 P CB 0.255 31.965 31.700 0.016 0.000 1.943 11 M N 1.857 121.472 119.600 0.025 0.000 2.157 11 M HA 0.279 4.760 4.480 0.001 0.000 0.354 11 M C -0.680 175.636 176.300 0.025 0.000 1.170 11 M CA -0.045 55.274 55.300 0.031 0.000 1.060 11 M CB 0.867 33.494 32.600 0.045 0.000 1.615 11 M HN -0.211 nan 8.290 nan 0.000 0.460 12 D N 5.547 125.963 120.400 0.026 0.000 2.621 12 D HA 0.245 4.886 4.640 0.001 0.000 0.274 12 D C -0.869 175.456 176.300 0.041 0.000 1.215 12 D CA -0.114 53.898 54.000 0.020 0.000 0.810 12 D CB 0.268 41.070 40.800 0.003 0.000 1.248 12 D HN 0.686 nan 8.370 nan 0.000 0.517 13 L N 1.140 122.407 121.223 0.074 0.000 3.062 13 L HA 0.476 4.817 4.340 0.001 0.000 0.255 13 L C 1.358 178.291 176.870 0.105 0.000 1.274 13 L CA -0.583 54.301 54.840 0.074 0.000 1.047 13 L CB 0.877 42.968 42.059 0.054 0.000 1.402 13 L HN 0.217 nan 8.230 nan 0.000 0.550 14 G N -0.698 108.210 108.800 0.178 0.000 2.588 14 G HA2 0.022 3.982 3.960 0.001 0.000 0.278 14 G HA3 0.022 3.982 3.960 0.001 0.000 0.278 14 G C 0.560 175.503 174.900 0.072 0.000 1.307 14 G CA -0.210 45.007 45.100 0.194 0.000 1.016 14 G HN 0.296 nan 8.290 nan 0.000 0.503 15 Q N -1.244 118.574 119.800 0.030 0.000 2.077 15 Q HA -0.098 4.243 4.340 0.001 0.000 0.206 15 Q C 1.146 177.154 176.000 0.012 0.000 0.989 15 Q CA 1.794 57.598 55.803 0.002 0.000 0.853 15 Q CB -0.220 28.510 28.738 -0.013 0.000 0.907 15 Q HN 0.617 nan 8.270 nan 0.000 0.418 16 T N -1.660 112.914 114.554 0.033 0.000 2.863 16 T HA 0.542 4.892 4.350 0.001 0.000 0.285 16 T C -0.643 174.077 174.700 0.034 0.000 1.009 16 T CA -1.080 61.033 62.100 0.022 0.000 0.989 16 T CB 1.878 70.754 68.868 0.015 0.000 1.004 16 T HN 0.155 nan 8.240 nan 0.000 0.455 17 R N 0.958 121.469 120.500 0.018 0.000 2.734 17 R HA 0.264 4.605 4.340 0.001 0.000 0.266 17 R C 0.980 177.279 176.300 -0.001 0.000 1.044 17 R CA -0.071 56.035 56.100 0.010 0.000 1.128 17 R CB 0.465 30.766 30.300 0.003 0.000 1.010 17 R HN 0.691 nan 8.270 nan 0.000 0.461 18 R N 0.403 120.891 120.500 -0.020 0.000 2.531 18 R HA 0.150 4.490 4.340 0.001 0.000 0.316 18 R C 0.777 177.058 176.300 -0.032 0.000 0.955 18 R CA 0.460 56.539 56.100 -0.034 0.000 1.120 18 R CB 1.270 31.525 30.300 -0.075 0.000 1.361 18 R HN 1.016 nan 8.270 nan 0.000 0.534 19 G N 1.270 110.054 108.800 -0.025 0.000 2.179 19 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 19 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 19 G C 0.929 175.813 174.900 -0.026 0.000 0.977 19 G CA 0.526 45.612 45.100 -0.023 0.000 0.641 19 G HN 0.244 nan 8.290 nan 0.000 0.533 20 V N -0.327 119.566 119.914 -0.035 0.000 3.078 20 V HA 0.018 4.139 4.120 0.001 0.000 0.265 20 V C 2.346 178.428 176.094 -0.019 0.000 1.122 20 V CA 2.145 64.425 62.300 -0.034 0.000 1.141 20 V CB -0.324 31.466 31.823 -0.056 0.000 0.735 20 V HN 0.563 nan 8.190 nan 0.000 0.498 21 D N 0.816 121.208 120.400 -0.013 0.000 2.218 21 D HA -0.236 4.405 4.640 0.001 0.000 0.204 21 D C 1.830 178.129 176.300 -0.003 0.000 0.976 21 D CA 1.455 55.453 54.000 -0.003 0.000 0.853 21 D CB -0.297 40.504 40.800 0.001 0.000 0.939 21 D HN 0.518 nan 8.370 nan 0.000 0.481 22 M N 0.464 120.058 119.600 -0.010 0.000 2.618 22 M HA 0.159 4.640 4.480 0.001 0.000 0.240 22 M C 2.141 178.435 176.300 -0.011 0.000 1.123 22 M CA 0.474 55.767 55.300 -0.013 0.000 1.060 22 M CB 0.252 32.837 32.600 -0.024 0.000 1.535 22 M HN 0.077 nan 8.290 nan 0.000 0.507 23 G N 2.238 111.034 108.800 -0.007 0.000 2.491 23 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 23 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 23 G C -1.024 173.882 174.900 0.011 0.000 1.180 23 G CA 0.762 45.862 45.100 0.000 0.000 0.774 23 G HN 0.326 nan 8.290 nan 0.000 0.562 24 P HA -0.124 nan 4.420 nan 0.000 0.215 24 P C 2.338 179.652 177.300 0.024 0.000 1.157 24 P CA 1.990 65.102 63.100 0.021 0.000 0.874 24 P CB -0.130 31.583 31.700 0.021 0.000 0.790 25 S N -0.990 114.723 115.700 0.022 0.000 2.368 25 S HA -0.189 4.282 4.470 0.001 0.000 0.225 25 S C 1.976 176.608 174.600 0.054 0.000 1.030 25 S CA 1.500 59.721 58.200 0.035 0.000 0.999 25 S CB -1.086 62.126 63.200 0.020 0.000 0.844 25 S HN 0.060 nan 8.310 nan 0.000 0.459 26 A N 1.459 124.291 122.820 0.019 0.000 1.902 26 A HA -0.011 4.310 4.320 0.001 0.000 0.217 26 A C 2.300 179.925 177.584 0.067 0.000 1.181 26 A CA 1.713 53.757 52.037 0.010 0.000 0.623 26 A CB -0.679 18.303 19.000 -0.030 0.000 0.818 26 A HN 0.646 nan 8.150 nan 0.000 0.443 27 M N -1.359 118.267 119.600 0.043 0.000 2.229 27 M HA -0.110 4.370 4.480 0.001 0.000 0.264 27 M C 2.350 178.669 176.300 0.032 0.000 1.063 27 M CA 1.243 56.560 55.300 0.029 0.000 1.114 27 M CB -0.257 32.345 32.600 0.004 0.000 1.387 27 M HN 0.351 nan 8.290 nan 0.000 0.420 28 R N -0.893 119.634 120.500 0.045 0.000 2.075 28 R HA -0.152 4.189 4.340 0.001 0.000 0.232 28 R C 2.143 178.479 176.300 0.061 0.000 1.126 28 R CA 1.444 57.563 56.100 0.032 0.000 0.963 28 R CB -0.448 29.871 30.300 0.032 0.000 0.858 28 R HN 0.325 nan 8.270 nan 0.000 0.435 29 Y N 1.085 121.369 120.300 -0.026 0.000 2.224 29 Y HA -0.169 4.382 4.550 0.001 0.000 0.289 29 Y C 2.034 177.917 175.900 -0.028 0.000 1.146 29 Y CA 1.340 59.426 58.100 -0.024 0.000 1.182 29 Y CB -0.146 38.302 38.460 -0.019 0.000 0.983 29 Y HN 0.043 nan 8.280 nan 0.000 0.524 30 A N -0.290 122.646 122.820 0.193 0.000 2.239 30 A HA 0.259 4.579 4.320 0.001 0.000 0.209 30 A C 1.695 179.277 177.584 -0.003 0.000 1.171 30 A CA 0.916 53.012 52.037 0.098 0.000 0.768 30 A CB -1.429 17.616 19.000 0.075 0.000 0.790 30 A HN 0.963 nan 8.150 nan 0.000 0.478 31 G N -1.404 107.376 108.800 -0.034 0.000 2.204 31 G HA2 -0.190 3.770 3.960 0.001 0.000 0.244 31 G HA3 -0.190 3.770 3.960 0.001 0.000 0.244 31 G C 0.819 175.679 174.900 -0.068 0.000 1.062 31 G CA 0.648 45.710 45.100 -0.063 0.000 0.798 31 G HN 1.071 nan 8.290 nan 0.000 0.496 32 V N 0.319 120.191 119.914 -0.070 0.000 2.343 32 V HA -0.162 3.959 4.120 0.001 0.000 0.247 32 V C 2.618 178.639 176.094 -0.123 0.000 1.051 32 V CA 2.395 64.632 62.300 -0.105 0.000 1.036 32 V CB -0.314 31.441 31.823 -0.115 0.000 0.654 32 V HN 0.515 nan 8.190 nan 0.000 0.451 33 I N 0.265 120.775 120.570 -0.100 0.000 2.142 33 I HA -0.194 3.977 4.170 0.001 0.000 0.240 33 I C 2.568 178.628 176.117 -0.095 0.000 1.078 33 I CA 1.945 63.184 61.300 -0.101 0.000 1.343 33 I CB -1.530 36.426 38.000 -0.073 0.000 1.046 33 I HN 0.389 nan 8.210 nan 0.000 0.405 34 E N 0.396 120.547 120.200 -0.081 0.000 2.085 34 E HA -0.244 4.107 4.350 0.001 0.000 0.194 34 E C 2.228 178.782 176.600 -0.077 0.000 0.994 34 E CA 1.156 57.513 56.400 -0.072 0.000 0.801 34 E CB -0.350 29.309 29.700 -0.068 0.000 0.743 34 E HN 0.210 nan 8.360 nan 0.000 0.453 35 R N 0.601 121.052 120.500 -0.081 0.000 2.083 35 R HA -0.080 4.260 4.340 0.001 0.000 0.237 35 R C 2.043 178.293 176.300 -0.083 0.000 1.137 35 R CA 1.402 57.457 56.100 -0.075 0.000 0.951 35 R CB -0.591 29.664 30.300 -0.075 0.000 0.851 35 R HN 0.229 nan 8.270 nan 0.000 0.434 36 L N -0.126 121.021 121.223 -0.127 0.000 2.156 36 L HA -0.065 4.276 4.340 0.001 0.000 0.208 36 L C 2.253 179.105 176.870 -0.031 0.000 1.095 36 L CA 1.391 56.141 54.840 -0.149 0.000 0.770 36 L CB -0.475 41.361 42.059 -0.372 0.000 0.914 36 L HN 0.298 nan 8.230 nan 0.000 0.439 37 E N 0.239 120.403 120.200 -0.060 0.000 2.110 37 E HA -0.199 4.152 4.350 0.001 0.000 0.193 37 E C 2.299 178.837 176.600 -0.103 0.000 0.988 37 E CA 0.872 57.247 56.400 -0.041 0.000 0.804 37 E CB -0.042 29.631 29.700 -0.044 0.000 0.745 37 E HN 0.398 nan 8.360 nan 0.000 0.458 38 R N 0.384 120.805 120.500 -0.133 0.000 2.152 38 R HA -0.073 4.268 4.340 0.001 0.000 0.232 38 R C 2.010 178.038 176.300 -0.453 0.000 1.117 38 R CA 0.722 56.686 56.100 -0.227 0.000 0.981 38 R CB -0.150 30.070 30.300 -0.134 0.000 0.870 38 R HN 0.205 nan 8.270 nan 0.000 0.451 39 L N -0.405 120.661 121.223 -0.260 0.000 2.599 39 L HA 0.049 4.390 4.340 0.001 0.000 0.230 39 L C -0.314 176.348 176.870 -0.347 0.000 1.141 39 L CA 0.322 55.026 54.840 -0.227 0.000 0.877 39 L CB -0.438 41.709 42.059 0.147 0.000 1.009 39 L HN 0.396 nan 8.230 nan 0.000 0.447 40 H N -4.405 114.640 119.070 -0.041 0.000 2.941 40 H HA -0.183 4.374 4.556 0.001 0.000 0.279 40 H C -0.524 174.704 175.328 -0.168 0.000 1.247 40 H CA 0.061 56.045 56.048 -0.107 0.000 1.129 40 H CB -2.451 27.225 29.762 -0.143 0.000 1.313 40 H HN 0.236 nan 8.280 nan 0.000 0.384 41 Y N 0.779 121.059 120.300 -0.034 0.000 2.335 41 Y HA 0.260 4.811 4.550 0.001 0.000 0.323 41 Y C 0.872 176.739 175.900 -0.055 0.000 1.224 41 Y CA -0.593 57.469 58.100 -0.063 0.000 1.241 41 Y CB 0.787 39.146 38.460 -0.169 0.000 1.235 41 Y HN 0.224 nan 8.280 nan 0.000 0.492 42 D N 3.581 124.063 120.400 0.137 0.000 2.380 42 D HA 0.252 4.893 4.640 0.001 0.000 0.230 42 D C -1.121 175.211 176.300 0.054 0.000 1.154 42 D CA -0.019 54.022 54.000 0.068 0.000 0.859 42 D CB 0.117 40.950 40.800 0.055 0.000 1.045 42 D HN 0.545 nan 8.370 nan 0.000 0.495 43 I N 2.282 122.858 120.570 0.010 0.000 2.647 43 I HA 0.438 4.609 4.170 0.001 0.000 0.295 43 I C -1.202 174.897 176.117 -0.031 0.000 1.078 43 I CA -0.715 60.561 61.300 -0.040 0.000 1.048 43 I CB 1.790 39.720 38.000 -0.116 0.000 1.239 43 I HN 0.440 nan 8.210 nan 0.000 0.421 44 E N 4.668 124.851 120.200 -0.027 0.000 2.336 44 E HA 0.417 4.768 4.350 0.001 0.000 0.267 44 E C -1.765 174.823 176.600 -0.019 0.000 0.906 44 E CA -0.895 55.495 56.400 -0.016 0.000 0.781 44 E CB 2.289 31.988 29.700 -0.000 0.000 1.261 44 E HN 0.339 nan 8.360 nan 0.000 0.436 45 D N 2.439 122.830 120.400 -0.014 0.000 2.453 45 D HA 0.197 4.838 4.640 0.001 0.000 0.238 45 D C 0.430 176.731 176.300 0.001 0.000 1.088 45 D CA -0.527 53.467 54.000 -0.010 0.000 0.854 45 D CB 1.226 42.017 40.800 -0.015 0.000 1.076 45 D HN 0.583 nan 8.370 nan 0.000 0.533 46 L N 2.822 124.050 121.223 0.009 0.000 2.465 46 L HA 0.175 4.516 4.340 0.001 0.000 0.224 46 L C 1.587 178.465 176.870 0.014 0.000 1.145 46 L CA 0.647 55.495 54.840 0.014 0.000 0.834 46 L CB -0.638 41.433 42.059 0.021 0.000 0.944 46 L HN 0.682 nan 8.230 nan 0.000 0.451 47 G N -0.190 108.618 108.800 0.013 0.000 2.451 47 G HA2 -0.176 3.785 3.960 0.001 0.000 0.208 47 G HA3 -0.176 3.785 3.960 0.001 0.000 0.208 47 G C -1.297 173.614 174.900 0.019 0.000 1.248 47 G CA -0.550 44.559 45.100 0.014 0.000 0.989 47 G HN 0.116 nan 8.290 nan 0.000 0.559 48 D N 0.111 120.523 120.400 0.020 0.000 2.342 48 D HA 0.618 5.259 4.640 0.001 0.000 0.243 48 D C 0.346 176.660 176.300 0.024 0.000 1.019 48 D CA -0.516 53.498 54.000 0.023 0.000 0.864 48 D CB 1.486 42.298 40.800 0.021 0.000 1.315 48 D HN 0.425 nan 8.370 nan 0.000 0.468 49 I N 2.869 123.455 120.570 0.027 0.000 2.529 49 I HA 0.156 4.327 4.170 0.001 0.000 0.284 49 I C -1.908 174.224 176.117 0.025 0.000 1.082 49 I CA -1.861 59.456 61.300 0.028 0.000 1.406 49 I CB 0.412 38.432 38.000 0.033 0.000 1.405 49 I HN 0.028 nan 8.210 nan 0.000 0.548 50 P HA 0.275 nan 4.420 nan 0.000 0.276 50 P C -0.889 176.424 177.300 0.021 0.000 1.230 50 P CA -0.194 62.918 63.100 0.020 0.000 0.776 50 P CB 1.256 32.968 31.700 0.018 0.000 0.888 51 I N 2.158 122.739 120.570 0.020 0.000 2.433 51 I HA 0.327 4.497 4.170 0.001 0.000 0.292 51 I C 1.180 177.307 176.117 0.017 0.000 1.001 51 I CA -0.578 60.734 61.300 0.021 0.000 1.119 51 I CB 1.258 39.271 38.000 0.022 0.000 1.289 51 I HN 0.385 nan 8.210 nan 0.000 0.438 52 G N 5.257 114.067 108.800 0.016 0.000 2.569 52 G HA2 0.273 4.234 3.960 0.001 0.000 0.249 52 G HA3 0.273 4.234 3.960 0.001 0.000 0.249 52 G C 0.099 175.006 174.900 0.012 0.000 1.216 52 G CA -0.568 44.540 45.100 0.013 0.000 0.845 52 G HN 0.751 nan 8.290 nan 0.000 0.568 53 K N -0.182 120.223 120.400 0.009 0.000 2.219 53 K HA 0.578 4.898 4.320 0.001 0.000 0.258 53 K C 0.334 176.938 176.600 0.006 0.000 1.008 53 K CA -0.211 56.081 56.287 0.008 0.000 0.928 53 K CB 0.781 33.285 32.500 0.006 0.000 0.983 53 K HN 0.462 nan 8.250 nan 0.000 0.484 54 A N 1.604 124.427 122.820 0.005 0.000 2.313 54 A HA 0.131 4.452 4.320 0.001 0.000 0.261 54 A C -0.186 177.396 177.584 -0.003 0.000 1.090 54 A CA -0.692 51.346 52.037 0.002 0.000 0.807 54 A CB 0.050 19.053 19.000 0.004 0.000 1.055 54 A HN 0.881 nan 8.150 nan 0.000 0.492 55 E N 0.942 121.137 120.200 -0.009 0.000 2.319 55 E HA 0.468 4.818 4.350 0.001 0.000 0.268 55 E C -0.616 175.970 176.600 -0.023 0.000 1.050 55 E CA -0.580 55.812 56.400 -0.014 0.000 0.878 55 E CB 0.952 30.642 29.700 -0.018 0.000 1.066 55 E HN 0.539 nan 8.360 nan 0.000 0.406 56 R N 1.063 121.549 120.500 -0.024 0.000 2.486 56 R HA 0.136 4.476 4.340 0.001 0.000 0.286 56 R C 1.002 177.256 176.300 -0.077 0.000 0.999 56 R CA -0.695 55.382 56.100 -0.039 0.000 0.993 56 R CB 0.963 31.251 30.300 -0.020 0.000 1.084 56 R HN 0.575 nan 8.270 nan 0.000 0.487 57 L N 1.916 123.051 121.223 -0.146 0.000 2.119 57 L HA -0.287 4.053 4.340 0.001 0.000 0.226 57 L C 0.571 177.197 176.870 -0.406 0.000 1.093 57 L CA 2.151 56.800 54.840 -0.318 0.000 0.806 57 L CB -0.468 41.301 42.059 -0.483 0.000 0.902 57 L HN 0.673 nan 8.230 nan 0.000 0.444 58 H N -0.848 118.221 119.070 -0.002 0.000 2.507 58 H HA 0.407 4.963 4.556 0.001 0.000 0.271 58 H C -0.426 174.901 175.328 -0.002 0.000 1.224 58 H CA -0.428 55.618 56.048 -0.002 0.000 1.000 58 H CB 0.015 29.777 29.762 -0.001 0.000 1.663 58 H HN 0.439 nan 8.280 nan 0.000 0.548 59 E N 1.163 121.398 120.200 0.058 0.000 2.212 59 E HA 0.177 4.527 4.350 0.001 0.000 0.268 59 E C -0.259 176.356 176.600 0.025 0.000 0.902 59 E CA -1.139 55.283 56.400 0.038 0.000 0.779 59 E CB 1.689 31.399 29.700 0.017 0.000 1.172 59 E HN 0.236 nan 8.360 nan 0.000 0.409 60 Q N 1.041 120.854 119.800 0.022 0.000 2.304 60 Q HA 0.179 4.519 4.340 0.001 0.000 0.301 60 Q C 0.211 176.212 176.000 0.002 0.000 1.063 60 Q CA 0.689 56.500 55.803 0.013 0.000 0.947 60 Q CB 1.048 29.793 28.738 0.011 0.000 1.201 60 Q HN 0.873 nan 8.270 nan 0.000 0.389 61 G N 1.296 110.093 108.800 -0.005 0.000 2.565 61 G HA2 0.149 4.109 3.960 0.001 0.000 0.142 61 G HA3 0.149 4.109 3.960 0.001 0.000 0.142 61 G C -1.655 173.228 174.900 -0.030 0.000 1.181 61 G CA -0.351 44.738 45.100 -0.019 0.000 1.066 61 G HN 0.505 nan 8.290 nan 0.000 0.530 62 D N -0.223 120.150 120.400 -0.046 0.000 2.386 62 D HA 0.456 5.096 4.640 0.001 0.000 0.247 62 D C 1.372 177.637 176.300 -0.059 0.000 1.336 62 D CA 0.236 54.200 54.000 -0.061 0.000 0.976 62 D CB 1.517 42.252 40.800 -0.109 0.000 1.257 62 D HN 0.273 nan 8.370 nan 0.000 0.570 63 S N 3.109 118.784 115.700 -0.041 0.000 2.419 63 S HA -0.129 4.342 4.470 0.001 0.000 0.233 63 S C 1.667 176.238 174.600 -0.048 0.000 1.016 63 S CA 0.551 58.728 58.200 -0.038 0.000 0.974 63 S CB 0.084 63.270 63.200 -0.022 0.000 0.786 63 S HN 0.465 nan 8.310 nan 0.000 0.492 64 R N 0.336 120.805 120.500 -0.053 0.000 2.275 64 R HA 0.323 4.664 4.340 0.001 0.000 0.199 64 R C -0.315 175.935 176.300 -0.082 0.000 0.989 64 R CA 0.464 56.530 56.100 -0.056 0.000 1.016 64 R CB -0.034 30.242 30.300 -0.040 0.000 0.918 64 R HN 0.369 nan 8.270 nan 0.000 0.473 65 L N 1.971 123.134 121.223 -0.100 0.000 2.534 65 L HA 0.304 4.645 4.340 0.001 0.000 0.259 65 L C -0.800 176.010 176.870 -0.099 0.000 1.108 65 L CA -0.820 53.948 54.840 -0.119 0.000 0.905 65 L CB 1.411 43.363 42.059 -0.180 0.000 1.138 65 L HN -0.102 nan 8.230 nan 0.000 0.475 66 R N 3.258 123.706 120.500 -0.088 0.000 2.480 66 R HA 0.056 4.397 4.340 0.001 0.000 0.303 66 R C 0.377 176.646 176.300 -0.052 0.000 0.985 66 R CA 0.024 56.084 56.100 -0.066 0.000 1.051 66 R CB -0.102 30.158 30.300 -0.065 0.000 0.935 66 R HN 0.592 nan 8.270 nan 0.000 0.410 67 N N 1.385 120.062 118.700 -0.039 0.000 2.740 67 N HA -0.218 4.523 4.740 0.001 0.000 0.248 67 N C 0.938 176.431 175.510 -0.029 0.000 1.062 67 N CA 0.555 53.590 53.050 -0.025 0.000 0.704 67 N CB -0.663 37.819 38.487 -0.008 0.000 0.968 67 N HN 0.442 nan 8.380 nan 0.000 0.547 68 L N 0.901 122.093 121.223 -0.051 0.000 2.013 68 L HA -0.143 4.197 4.340 0.001 0.000 0.212 68 L C 2.356 179.207 176.870 -0.032 0.000 1.073 68 L CA 2.362 57.165 54.840 -0.061 0.000 0.753 68 L CB -0.442 41.548 42.059 -0.115 0.000 0.890 68 L HN 0.336 nan 8.230 nan 0.000 0.432 69 K N -0.913 119.472 120.400 -0.024 0.000 1.985 69 K HA -0.169 4.152 4.320 0.001 0.000 0.210 69 K C 2.030 178.631 176.600 0.002 0.000 1.047 69 K CA 1.543 57.826 56.287 -0.007 0.000 0.932 69 K CB -0.370 32.127 32.500 -0.004 0.000 0.716 69 K HN 0.437 nan 8.250 nan 0.000 0.439 70 A N 0.540 123.361 122.820 0.002 0.000 1.902 70 A HA -0.121 4.200 4.320 0.001 0.000 0.217 70 A C 2.266 179.859 177.584 0.015 0.000 1.181 70 A CA 1.738 53.781 52.037 0.010 0.000 0.623 70 A CB -0.693 18.313 19.000 0.010 0.000 0.818 70 A HN 0.205 nan 8.150 nan 0.000 0.443 71 V N -0.275 119.646 119.914 0.013 0.000 2.295 71 V HA -0.238 3.883 4.120 0.001 0.000 0.246 71 V C 3.066 179.173 176.094 0.022 0.000 1.049 71 V CA 1.999 64.311 62.300 0.021 0.000 1.024 71 V CB -1.183 30.649 31.823 0.016 0.000 0.648 71 V HN 0.624 nan 8.190 nan 0.000 0.447 72 A N -0.424 122.405 122.820 0.014 0.000 1.902 72 A HA -0.230 4.090 4.320 0.001 0.000 0.217 72 A C 2.159 179.756 177.584 0.022 0.000 1.181 72 A CA 1.840 53.888 52.037 0.018 0.000 0.623 72 A CB -0.467 18.543 19.000 0.017 0.000 0.818 72 A HN 0.633 nan 8.150 nan 0.000 0.443 73 E N -0.206 120.006 120.200 0.020 0.000 2.077 73 E HA -0.107 4.243 4.350 0.001 0.000 0.193 73 E C 2.315 178.931 176.600 0.026 0.000 0.989 73 E CA 0.926 57.340 56.400 0.022 0.000 0.800 73 E CB -0.294 29.417 29.700 0.019 0.000 0.746 73 E HN 0.614 nan 8.360 nan 0.000 0.452 74 A N 1.833 124.669 122.820 0.027 0.000 1.902 74 A HA -0.183 4.138 4.320 0.001 0.000 0.217 74 A C 1.926 179.531 177.584 0.036 0.000 1.181 74 A CA 1.250 53.306 52.037 0.031 0.000 0.623 74 A CB -0.387 18.633 19.000 0.033 0.000 0.818 74 A HN 0.132 nan 8.150 nan 0.000 0.443 75 N N -0.586 118.136 118.700 0.037 0.000 2.309 75 N HA -0.135 4.606 4.740 0.001 0.000 0.182 75 N C 1.705 177.236 175.510 0.036 0.000 1.018 75 N CA 1.417 54.491 53.050 0.040 0.000 0.876 75 N CB -0.126 38.384 38.487 0.039 0.000 0.972 75 N HN 0.592 nan 8.380 nan 0.000 0.434 76 E N 1.550 121.770 120.200 0.033 0.000 2.072 76 E HA -0.056 4.294 4.350 0.001 0.000 0.191 76 E C 1.642 178.266 176.600 0.040 0.000 0.985 76 E CA 1.239 57.660 56.400 0.034 0.000 0.801 76 E CB 0.118 29.836 29.700 0.030 0.000 0.750 76 E HN 0.255 nan 8.360 nan 0.000 0.452 77 K N -0.119 120.303 120.400 0.037 0.000 2.057 77 K HA -0.138 4.183 4.320 0.001 0.000 0.206 77 K C 2.153 178.779 176.600 0.042 0.000 1.050 77 K CA 1.179 57.489 56.287 0.037 0.000 0.935 77 K CB -0.315 32.205 32.500 0.033 0.000 0.715 77 K HN 0.142 nan 8.250 nan 0.000 0.439 78 L N 1.468 122.718 121.223 0.044 0.000 2.046 78 L HA -0.124 4.217 4.340 0.001 0.000 0.208 78 L C 2.268 179.170 176.870 0.053 0.000 1.077 78 L CA 1.815 56.684 54.840 0.048 0.000 0.747 78 L CB -0.753 41.336 42.059 0.050 0.000 0.896 78 L HN 0.130 nan 8.230 nan 0.000 0.432 79 A N -0.316 122.538 122.820 0.056 0.000 1.883 79 A HA -0.150 4.171 4.320 0.001 0.000 0.217 79 A C 2.475 180.110 177.584 0.084 0.000 1.186 79 A CA 2.139 54.219 52.037 0.072 0.000 0.624 79 A CB -1.279 17.763 19.000 0.070 0.000 0.822 79 A HN 0.615 nan 8.150 nan 0.000 0.444 80 A N -0.182 122.681 122.820 0.070 0.000 1.877 80 A HA 0.140 4.460 4.320 0.001 0.000 0.216 80 A C 2.556 180.178 177.584 0.063 0.000 1.186 80 A CA 2.321 54.399 52.037 0.068 0.000 0.620 80 A CB -1.174 17.858 19.000 0.054 0.000 0.822 80 A HN 1.133 nan 8.150 nan 0.000 0.443 81 A N -0.621 122.231 122.820 0.053 0.000 1.883 81 A HA -0.050 4.271 4.320 0.001 0.000 0.217 81 A C 2.252 179.864 177.584 0.046 0.000 1.186 81 A CA 1.969 54.034 52.037 0.046 0.000 0.624 81 A CB -1.040 17.984 19.000 0.041 0.000 0.822 81 A HN 0.431 nan 8.150 nan 0.000 0.444 82 V N 0.645 120.590 119.914 0.051 0.000 2.343 82 V HA -0.241 3.880 4.120 0.001 0.000 0.247 82 V C 2.431 178.550 176.094 0.042 0.000 1.051 82 V CA 2.368 64.694 62.300 0.042 0.000 1.036 82 V CB -0.791 31.058 31.823 0.044 0.000 0.654 82 V HN 0.691 nan 8.190 nan 0.000 0.451 83 D N -0.308 120.149 120.400 0.094 0.000 2.104 83 D HA -0.231 4.409 4.640 0.001 0.000 0.194 83 D C 2.181 178.535 176.300 0.091 0.000 0.994 83 D CA 1.593 55.695 54.000 0.171 0.000 0.830 83 D CB -0.071 40.845 40.800 0.194 0.000 0.959 83 D HN 0.336 nan 8.370 nan 0.000 0.452 84 Q N -0.158 119.681 119.800 0.065 0.000 2.084 84 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 84 Q C 2.292 178.300 176.000 0.013 0.000 0.978 84 Q CA 0.837 56.666 55.803 0.043 0.000 0.844 84 Q CB -0.448 28.314 28.738 0.040 0.000 0.898 84 Q HN 0.222 nan 8.270 nan 0.000 0.426 85 V N -0.691 119.226 119.914 0.006 0.000 2.343 85 V HA -0.245 3.876 4.120 0.001 0.000 0.247 85 V C 2.181 178.252 176.094 -0.039 0.000 1.051 85 V CA 1.642 63.942 62.300 -0.001 0.000 1.036 85 V CB -0.598 31.233 31.823 0.013 0.000 0.654 85 V HN 0.190 nan 8.190 nan 0.000 0.451 86 V N -0.556 119.289 119.914 -0.116 0.000 2.343 86 V HA -0.263 3.858 4.120 0.001 0.000 0.247 86 V C 2.578 178.544 176.094 -0.213 0.000 1.051 86 V CA 1.747 63.896 62.300 -0.252 0.000 1.036 86 V CB -0.749 30.711 31.823 -0.606 0.000 0.654 86 V HN 0.532 nan 8.190 nan 0.000 0.451 87 Q N 0.355 120.076 119.800 -0.132 0.000 2.112 87 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 87 Q C 2.246 178.240 176.000 -0.010 0.000 0.987 87 Q CA 1.531 57.326 55.803 -0.013 0.000 0.858 87 Q CB -0.380 28.387 28.738 0.048 0.000 0.905 87 Q HN 0.623 nan 8.270 nan 0.000 0.420 88 R N -0.327 120.168 120.500 -0.007 0.000 2.323 88 R HA 0.059 4.399 4.340 0.001 0.000 0.198 88 R C 1.018 177.326 176.300 0.013 0.000 0.988 88 R CA 0.553 56.658 56.100 0.009 0.000 1.041 88 R CB -0.062 30.248 30.300 0.017 0.000 0.926 88 R HN 0.384 nan 8.270 nan 0.000 0.476 89 G N 1.966 110.765 108.800 -0.001 0.000 2.198 89 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 89 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 89 G C -0.102 174.834 174.900 0.059 0.000 1.025 89 G CA 0.172 45.284 45.100 0.020 0.000 0.769 89 G HN 0.319 nan 8.290 nan 0.000 0.507 90 R N -1.291 119.244 120.500 0.058 0.000 2.720 90 R HA 0.637 4.977 4.340 0.001 0.000 0.272 90 R C -0.490 175.905 176.300 0.158 0.000 0.991 90 R CA -1.000 55.167 56.100 0.111 0.000 1.010 90 R CB 1.124 31.474 30.300 0.084 0.000 1.141 90 R HN 0.154 nan 8.270 nan 0.000 0.494 91 F N 4.646 124.634 119.950 0.063 0.000 2.421 91 F HA 0.308 4.836 4.527 0.001 0.000 0.358 91 F C -2.037 173.808 175.800 0.075 0.000 1.115 91 F CA -2.610 55.448 58.000 0.097 0.000 1.160 91 F CB 0.926 40.014 39.000 0.146 0.000 1.123 91 F HN 0.266 nan 8.300 nan 0.000 0.508 92 P HA 0.181 nan 4.420 nan 0.000 0.287 92 P C -1.287 176.110 177.300 0.162 0.000 1.281 92 P CA -0.349 62.780 63.100 0.047 0.000 0.781 92 P CB 1.816 33.493 31.700 -0.038 0.000 0.903 93 L N 6.000 127.395 121.223 0.286 0.000 2.353 93 L HA 0.315 4.656 4.340 0.001 0.000 0.270 93 L C -0.932 176.057 176.870 0.198 0.000 1.003 93 L CA -0.698 54.349 54.840 0.346 0.000 0.862 93 L CB 1.341 43.581 42.059 0.301 0.000 1.221 93 L HN 0.043 nan 8.230 nan 0.000 0.430 94 V N 6.084 126.116 119.914 0.198 0.000 2.439 94 V HA 0.435 4.556 4.120 0.001 0.000 0.282 94 V C 0.229 176.407 176.094 0.140 0.000 1.039 94 V CA -0.510 61.874 62.300 0.140 0.000 0.913 94 V CB 1.382 33.279 31.823 0.125 0.000 0.983 94 V HN 0.565 nan 8.190 nan 0.000 0.460 95 L N 4.364 125.644 121.223 0.096 0.000 2.334 95 L HA 0.939 5.280 4.340 0.001 0.000 0.276 95 L C 0.596 177.499 176.870 0.056 0.000 1.014 95 L CA -0.113 54.777 54.840 0.083 0.000 0.815 95 L CB 1.796 43.886 42.059 0.052 0.000 1.268 95 L HN 0.822 nan 8.230 nan 0.000 0.428 96 G N 0.639 109.463 108.800 0.039 0.000 2.749 96 G HA2 0.625 4.586 3.960 0.001 0.000 0.300 96 G HA3 0.625 4.586 3.960 0.001 0.000 0.300 96 G C -0.513 174.389 174.900 0.003 0.000 1.352 96 G CA 0.125 45.238 45.100 0.021 0.000 0.789 96 G HN 0.707 nan 8.290 nan 0.000 0.509 97 G N -1.077 107.725 108.800 0.004 0.000 3.374 97 G HA2 0.427 4.387 3.960 0.001 0.000 0.200 97 G HA3 0.427 4.387 3.960 0.001 0.000 0.200 97 G C -0.522 174.371 174.900 -0.011 0.000 1.801 97 G CA -0.117 44.978 45.100 -0.008 0.000 0.842 97 G HN 0.506 nan 8.290 nan 0.000 0.688 98 D N -0.157 120.249 120.400 0.010 0.000 2.548 98 D HA -0.012 4.629 4.640 0.001 0.000 0.231 98 D C 0.810 177.182 176.300 0.121 0.000 1.142 98 D CA 0.521 54.550 54.000 0.048 0.000 0.866 98 D CB 0.671 41.539 40.800 0.112 0.000 1.190 98 D HN 0.511 nan 8.370 nan 0.000 0.469 99 H N 0.593 119.696 119.070 0.056 0.000 2.559 99 H HA -0.041 4.515 4.556 0.001 0.000 0.273 99 H C 1.441 176.859 175.328 0.151 0.000 1.000 99 H CA 0.216 56.309 56.048 0.076 0.000 1.195 99 H CB 0.516 30.337 29.762 0.097 0.000 1.368 99 H HN 0.223 nan 8.280 nan 0.000 0.592 100 S N 0.710 116.580 115.700 0.282 0.000 2.419 100 S HA -0.174 4.296 4.470 0.001 0.000 0.235 100 S C 2.098 176.804 174.600 0.175 0.000 1.019 100 S CA 1.228 59.548 58.200 0.200 0.000 0.982 100 S CB -0.276 63.015 63.200 0.152 0.000 0.789 100 S HN 0.642 nan 8.310 nan 0.000 0.490 101 I N -0.122 120.550 120.570 0.169 0.000 2.850 101 I HA -0.010 4.160 4.170 0.001 0.000 0.266 101 I C 2.120 178.332 176.117 0.159 0.000 1.257 101 I CA 0.879 62.259 61.300 0.133 0.000 1.465 101 I CB -0.511 37.550 38.000 0.101 0.000 1.091 101 I HN 0.171 nan 8.210 nan 0.000 0.467 102 A N 2.162 125.131 122.820 0.248 0.000 2.019 102 A HA -0.076 4.245 4.320 0.001 0.000 0.219 102 A C 2.261 179.960 177.584 0.192 0.000 1.164 102 A CA 1.578 53.784 52.037 0.282 0.000 0.644 102 A CB -0.756 18.520 19.000 0.459 0.000 0.805 102 A HN 0.577 nan 8.150 nan 0.000 0.449 103 I N -0.402 120.260 120.570 0.154 0.000 2.179 103 I HA -0.222 3.949 4.170 0.001 0.000 0.242 103 I C 2.709 178.852 176.117 0.043 0.000 1.088 103 I CA 1.267 62.615 61.300 0.079 0.000 1.357 103 I CB -0.672 37.361 38.000 0.057 0.000 1.051 103 I HN 0.390 nan 8.210 nan 0.000 0.409 104 G N 0.198 109.032 108.800 0.057 0.000 2.404 104 G HA2 -0.197 3.763 3.960 0.001 0.000 0.215 104 G HA3 -0.197 3.763 3.960 0.001 0.000 0.215 104 G C 1.657 176.580 174.900 0.038 0.000 1.174 104 G CA 1.294 46.421 45.100 0.044 0.000 0.780 104 G HN 0.291 nan 8.290 nan 0.000 0.537 105 T N 1.476 116.052 114.554 0.037 0.000 2.708 105 T HA -0.055 4.295 4.350 0.001 0.000 0.266 105 T C 2.410 177.055 174.700 -0.092 0.000 1.037 105 T CA 0.961 63.053 62.100 -0.013 0.000 1.146 105 T CB -0.232 68.638 68.868 0.003 0.000 0.865 105 T HN 0.122 nan 8.240 nan 0.000 0.435 106 L N 0.587 121.753 121.223 -0.094 0.000 2.141 106 L HA -0.014 4.326 4.340 0.001 0.000 0.209 106 L C 2.984 179.866 176.870 0.021 0.000 1.094 106 L CA 0.885 55.674 54.840 -0.086 0.000 0.763 106 L CB -0.587 41.464 42.059 -0.014 0.000 0.908 106 L HN 0.253 nan 8.230 nan 0.000 0.437 107 A N 0.163 122.988 122.820 0.008 0.000 1.902 107 A HA -0.124 4.197 4.320 0.001 0.000 0.217 107 A C 2.371 180.079 177.584 0.207 0.000 1.181 107 A CA 1.757 53.805 52.037 0.019 0.000 0.623 107 A CB -1.134 17.846 19.000 -0.035 0.000 0.818 107 A HN 0.429 nan 8.150 nan 0.000 0.443 108 G N -1.076 107.813 108.800 0.149 0.000 2.421 108 G HA2 0.053 4.013 3.960 0.001 0.000 0.217 108 G HA3 0.053 4.013 3.960 0.001 0.000 0.217 108 G C 1.425 176.487 174.900 0.270 0.000 1.143 108 G CA 1.155 46.370 45.100 0.192 0.000 0.784 108 G HN 0.306 nan 8.290 nan 0.000 0.541 109 V N 1.327 121.362 119.914 0.202 0.000 2.300 109 V HA 0.048 4.169 4.120 0.001 0.000 0.241 109 V C 3.266 179.616 176.094 0.427 0.000 1.034 109 V CA 1.615 64.070 62.300 0.258 0.000 1.021 109 V CB -0.881 30.971 31.823 0.050 0.000 0.662 109 V HN 0.411 nan 8.190 nan 0.000 0.458 110 A N 1.665 124.679 122.820 0.323 0.000 1.929 110 A HA -0.368 3.952 4.320 0.001 0.000 0.221 110 A C 2.170 179.943 177.584 0.315 0.000 1.211 110 A CA 2.972 55.223 52.037 0.357 0.000 0.657 110 A CB -0.797 18.401 19.000 0.329 0.000 0.827 110 A HN 0.774 nan 8.150 nan 0.000 0.462 111 K N -1.201 119.306 120.400 0.179 0.000 2.362 111 K HA -0.205 4.115 4.320 0.001 0.000 0.202 111 K C 1.089 177.534 176.600 -0.258 0.000 1.045 111 K CA 1.951 58.093 56.287 -0.243 0.000 0.936 111 K CB -0.553 31.619 32.500 -0.548 0.000 0.747 111 K HN 0.665 nan 8.250 nan 0.000 0.467 112 H N -1.231 117.822 119.070 -0.028 0.000 2.526 112 H HA 0.217 4.773 4.556 0.001 0.000 0.274 112 H C -0.792 174.241 175.328 -0.493 0.000 0.999 112 H CA 0.063 55.968 56.048 -0.238 0.000 1.157 112 H CB 0.105 29.689 29.762 -0.297 0.000 1.407 112 H HN 0.141 nan 8.280 nan 0.000 0.568 113 Y N -0.819 119.531 120.300 0.083 0.000 2.512 113 Y HA 0.200 4.751 4.550 0.001 0.000 0.348 113 Y C 0.948 176.869 175.900 0.034 0.000 0.990 113 Y CA -1.019 57.116 58.100 0.059 0.000 1.033 113 Y CB 1.784 40.284 38.460 0.068 0.000 1.259 113 Y HN -0.016 nan 8.280 nan 0.000 0.461 114 E N 1.277 121.575 120.200 0.163 0.000 2.046 114 E HA -0.037 4.314 4.350 0.001 0.000 0.190 114 E C -0.085 176.587 176.600 0.120 0.000 0.982 114 E CA 1.019 57.480 56.400 0.101 0.000 0.800 114 E CB 0.192 29.930 29.700 0.063 0.000 0.756 114 E HN 0.403 nan 8.360 nan 0.000 0.449 115 R N 0.815 121.377 120.500 0.104 0.000 2.629 115 R HA 0.245 4.585 4.340 0.001 0.000 0.275 115 R C -1.351 174.927 176.300 -0.036 0.000 1.719 115 R CA -0.256 55.852 56.100 0.013 0.000 1.472 115 R CB 0.960 31.155 30.300 -0.176 0.000 1.237 115 R HN -0.034 nan 8.270 nan 0.000 0.589 116 L N 1.460 122.729 121.223 0.076 0.000 2.360 116 L HA 0.552 4.893 4.340 0.001 0.000 0.276 116 L C 0.387 177.281 176.870 0.041 0.000 1.121 116 L CA 0.419 55.253 54.840 -0.009 0.000 0.845 116 L CB 0.908 42.986 42.059 0.031 0.000 1.143 116 L HN 0.574 nan 8.230 nan 0.000 0.452 117 G N 4.129 112.925 108.800 -0.008 0.000 2.488 117 G HA2 0.632 4.593 3.960 0.001 0.000 0.318 117 G HA3 0.632 4.593 3.960 0.001 0.000 0.318 117 G C -1.478 173.512 174.900 0.149 0.000 1.188 117 G CA -0.532 44.630 45.100 0.103 0.000 0.944 117 G HN 0.572 nan 8.290 nan 0.000 0.495 118 V N 0.712 120.757 119.914 0.218 0.000 2.733 118 V HA 0.377 4.497 4.120 0.001 0.000 0.306 118 V C -0.579 175.668 176.094 0.255 0.000 1.084 118 V CA -0.493 61.962 62.300 0.260 0.000 0.905 118 V CB 1.894 33.936 31.823 0.364 0.000 1.010 118 V HN 0.649 nan 8.190 nan 0.000 0.424 119 I N 3.982 124.668 120.570 0.193 0.000 2.330 119 I HA 0.311 4.482 4.170 0.001 0.000 0.289 119 I C -0.777 175.480 176.117 0.234 0.000 1.001 119 I CA -0.216 61.202 61.300 0.196 0.000 1.193 119 I CB 1.233 39.298 38.000 0.109 0.000 1.345 119 I HN 0.648 nan 8.210 nan 0.000 0.461 120 W N 8.296 129.665 121.300 0.114 0.000 2.298 120 W HA 0.264 4.924 4.660 0.001 0.000 0.327 120 W C -1.456 175.157 176.519 0.157 0.000 0.988 120 W CA -0.721 56.703 57.345 0.132 0.000 1.448 120 W CB 1.039 30.559 29.460 0.101 0.000 1.243 120 W HN 0.413 nan 8.180 nan 0.000 0.388 121 Y N 5.889 126.156 120.300 -0.056 0.000 2.425 121 Y HA 0.255 4.806 4.550 0.001 0.000 0.347 121 Y C -0.251 175.624 175.900 -0.042 0.000 0.976 121 Y CA 0.866 58.940 58.100 -0.043 0.000 1.190 121 Y CB 0.211 38.579 38.460 -0.153 0.000 1.136 121 Y HN 0.307 nan 8.280 nan 0.000 0.517 122 D N 2.580 123.055 120.400 0.125 0.000 2.683 122 D HA 0.290 4.931 4.640 0.001 0.000 0.246 122 D C -0.311 176.069 176.300 0.133 0.000 1.238 122 D CA -0.028 54.094 54.000 0.204 0.000 0.759 122 D CB 1.848 42.895 40.800 0.412 0.000 1.349 122 D HN 0.496 nan 8.370 nan 0.000 0.426 123 A N 1.112 124.007 122.820 0.125 0.000 2.123 123 A HA 0.100 4.421 4.320 0.001 0.000 0.214 123 A C 0.287 177.758 177.584 -0.188 0.000 1.152 123 A CA 1.133 53.120 52.037 -0.083 0.000 0.728 123 A CB -0.299 18.578 19.000 -0.204 0.000 0.814 123 A HN 0.530 nan 8.150 nan 0.000 0.464 124 H N -3.541 115.614 119.070 0.142 0.000 2.670 124 H HA 0.540 5.097 4.556 0.001 0.000 0.361 124 H C 1.395 176.812 175.328 0.149 0.000 1.169 124 H CA -0.090 56.033 56.048 0.125 0.000 1.198 124 H CB 1.495 31.337 29.762 0.133 0.000 1.700 124 H HN 0.026 nan 8.280 nan 0.000 0.542 125 G N -0.563 108.336 108.800 0.165 0.000 2.453 125 G HA2 -0.103 3.858 3.960 0.001 0.000 0.215 125 G HA3 -0.103 3.858 3.960 0.001 0.000 0.215 125 G C -0.307 174.478 174.900 -0.192 0.000 1.147 125 G CA 0.397 45.489 45.100 -0.013 0.000 0.802 125 G HN 0.808 nan 8.290 nan 0.000 0.535 126 D N -1.284 119.063 120.400 -0.089 0.000 2.800 126 D HA -0.159 4.482 4.640 0.001 0.000 0.232 126 D C 1.146 177.216 176.300 -0.382 0.000 1.137 126 D CA 1.117 55.011 54.000 -0.177 0.000 0.718 126 D CB -1.597 39.143 40.800 -0.100 0.000 1.084 126 D HN 0.624 nan 8.370 nan 0.000 0.432 127 V N -3.133 116.535 119.914 -0.408 0.000 2.940 127 V HA 0.309 4.430 4.120 0.001 0.000 0.366 127 V C 0.766 176.489 176.094 -0.618 0.000 1.353 127 V CA -0.791 61.096 62.300 -0.688 0.000 1.232 127 V CB 0.459 31.717 31.823 -0.942 0.000 1.278 127 V HN 0.014 nan 8.190 nan 0.000 0.546 128 N N 2.394 120.889 118.700 -0.341 0.000 2.445 128 N HA 0.561 5.301 4.740 0.001 0.000 0.264 128 N C 0.354 175.747 175.510 -0.195 0.000 1.227 128 N CA 0.748 53.663 53.050 -0.226 0.000 0.963 128 N CB 1.946 40.348 38.487 -0.141 0.000 1.188 128 N HN 0.761 nan 8.380 nan 0.000 0.491 129 T N -3.820 110.667 114.554 -0.111 0.000 2.864 129 T HA 0.582 4.933 4.350 0.001 0.000 0.289 129 T C 1.051 175.733 174.700 -0.030 0.000 1.082 129 T CA -0.579 61.492 62.100 -0.049 0.000 1.009 129 T CB 1.170 70.044 68.868 0.010 0.000 1.234 129 T HN 0.331 nan 8.240 nan 0.000 0.526 130 A N 0.349 123.170 122.820 0.001 0.000 1.978 130 A HA -0.095 4.226 4.320 0.001 0.000 0.220 130 A C 2.117 179.700 177.584 -0.001 0.000 1.170 130 A CA 1.483 53.517 52.037 -0.005 0.000 0.636 130 A CB -0.857 18.157 19.000 0.023 0.000 0.810 130 A HN 0.844 nan 8.150 nan 0.000 0.448 131 E N -0.321 119.888 120.200 0.014 0.000 2.072 131 E HA -0.126 4.225 4.350 0.001 0.000 0.190 131 E C 2.200 178.801 176.600 0.000 0.000 0.982 131 E CA 1.866 58.274 56.400 0.014 0.000 0.803 131 E CB -0.932 28.786 29.700 0.029 0.000 0.755 131 E HN 0.820 nan 8.360 nan 0.000 0.453 132 T N -1.570 112.979 114.554 -0.009 0.000 3.054 132 T HA 0.059 4.410 4.350 0.001 0.000 0.259 132 T C 1.341 176.022 174.700 -0.031 0.000 1.092 132 T CA 0.166 62.254 62.100 -0.019 0.000 1.121 132 T CB 0.080 68.934 68.868 -0.024 0.000 0.912 132 T HN -0.057 nan 8.240 nan 0.000 0.489 133 S N 2.830 118.504 115.700 -0.043 0.000 2.498 133 S HA 0.222 4.692 4.470 0.001 0.000 0.281 133 S C -1.487 173.089 174.600 -0.040 0.000 1.265 133 S CA -1.222 56.946 58.200 -0.053 0.000 1.071 133 S CB 0.823 63.977 63.200 -0.075 0.000 0.894 133 S HN 0.154 nan 8.310 nan 0.000 0.491 134 P HA -0.028 nan 4.420 nan 0.000 0.219 134 P C 1.264 178.547 177.300 -0.028 0.000 1.150 134 P CA 0.751 63.838 63.100 -0.022 0.000 0.814 134 P CB 0.128 31.821 31.700 -0.012 0.000 0.787 135 S N -2.524 113.151 115.700 -0.042 0.000 2.475 135 S HA 0.308 4.779 4.470 0.001 0.000 0.224 135 S C 1.760 176.317 174.600 -0.072 0.000 1.042 135 S CA 0.604 58.773 58.200 -0.051 0.000 0.935 135 S CB -0.827 62.339 63.200 -0.058 0.000 0.801 135 S HN 0.230 nan 8.310 nan 0.000 0.509 136 G N 1.755 110.501 108.800 -0.090 0.000 2.157 136 G HA2 -0.209 3.751 3.960 0.001 0.000 0.248 136 G HA3 -0.209 3.751 3.960 0.001 0.000 0.248 136 G C -0.325 174.487 174.900 -0.147 0.000 0.979 136 G CA -0.106 44.935 45.100 -0.099 0.000 0.650 136 G HN 0.494 nan 8.290 nan 0.000 0.529 137 N N 0.321 118.889 118.700 -0.220 0.000 2.470 137 N HA 0.359 5.099 4.740 0.001 0.000 0.268 137 N C 1.753 177.028 175.510 -0.391 0.000 1.136 137 N CA -0.155 52.653 53.050 -0.404 0.000 0.961 137 N CB 0.834 38.860 38.487 -0.769 0.000 1.067 137 N HN 0.243 nan 8.380 nan 0.000 0.468 138 I N 1.625 122.030 120.570 -0.275 0.000 2.614 138 I HA -0.245 3.926 4.170 0.001 0.000 0.258 138 I C 1.549 177.609 176.117 -0.095 0.000 1.189 138 I CA 0.789 62.002 61.300 -0.146 0.000 1.462 138 I CB -0.285 37.678 38.000 -0.061 0.000 1.092 138 I HN 0.597 nan 8.210 nan 0.000 0.442 139 H N -0.245 118.829 119.070 0.007 0.000 2.545 139 H HA 0.042 4.599 4.556 0.001 0.000 0.282 139 H C 1.833 177.169 175.328 0.012 0.000 1.020 139 H CA 0.913 56.981 56.048 0.035 0.000 1.243 139 H CB -0.793 28.994 29.762 0.042 0.000 1.377 139 H HN 0.206 nan 8.280 nan 0.000 0.581 140 G N -0.379 108.387 108.800 -0.058 0.000 3.337 140 G HA2 0.211 4.171 3.960 0.001 0.000 0.246 140 G HA3 0.211 4.171 3.960 0.001 0.000 0.246 140 G C 0.836 175.678 174.900 -0.096 0.000 1.131 140 G CA -0.087 44.987 45.100 -0.043 0.000 0.773 140 G HN 0.444 nan 8.290 nan 0.000 0.544 141 M N 0.318 119.862 119.600 -0.094 0.000 2.279 141 M HA 0.178 4.658 4.480 0.001 0.000 0.306 141 M C -1.024 175.200 176.300 -0.127 0.000 0.965 141 M CA -0.402 54.817 55.300 -0.136 0.000 1.038 141 M CB 0.853 33.388 32.600 -0.107 0.000 1.636 141 M HN -0.089 nan 8.290 nan 0.000 0.574 142 P HA -0.215 nan 4.420 nan 0.000 0.217 142 P C 1.514 178.738 177.300 -0.127 0.000 1.151 142 P CA 1.320 64.427 63.100 0.013 0.000 0.849 142 P CB 0.116 31.942 31.700 0.210 0.000 0.787 143 L N -0.092 120.839 121.223 -0.487 0.000 2.044 143 L HA 0.047 4.387 4.340 0.001 0.000 0.205 143 L C 2.630 179.299 176.870 -0.335 0.000 1.075 143 L CA 1.940 56.356 54.840 -0.706 0.000 0.747 143 L CB -1.666 39.605 42.059 -1.315 0.000 0.903 143 L HN -0.086 nan 8.230 nan 0.000 0.435 144 A N -0.177 122.420 122.820 -0.372 0.000 1.865 144 A HA -0.162 4.158 4.320 0.001 0.000 0.217 144 A C 2.478 180.065 177.584 0.004 0.000 1.191 144 A CA 2.190 54.070 52.037 -0.263 0.000 0.623 144 A CB -1.373 17.311 19.000 -0.526 0.000 0.826 144 A HN 0.574 nan 8.150 nan 0.000 0.444 145 A N -0.525 122.263 122.820 -0.052 0.000 1.917 145 A HA -0.149 4.172 4.320 0.001 0.000 0.219 145 A C 2.417 179.991 177.584 -0.015 0.000 1.182 145 A CA 2.333 54.361 52.037 -0.015 0.000 0.633 145 A CB -1.004 17.983 19.000 -0.021 0.000 0.819 145 A HN 0.491 nan 8.150 nan 0.000 0.448 146 S N -0.507 115.185 115.700 -0.014 0.000 2.447 146 S HA 0.009 4.480 4.470 0.001 0.000 0.233 146 S C 1.489 176.105 174.600 0.026 0.000 1.006 146 S CA 1.071 59.270 58.200 -0.001 0.000 0.957 146 S CB -0.301 62.923 63.200 0.040 0.000 0.773 146 S HN 0.499 nan 8.310 nan 0.000 0.507 147 L N 0.452 121.730 121.223 0.090 0.000 2.591 147 L HA 0.197 4.537 4.340 0.001 0.000 0.228 147 L C 1.672 178.573 176.870 0.051 0.000 1.133 147 L CA 0.418 55.372 54.840 0.191 0.000 0.880 147 L CB -0.266 42.054 42.059 0.435 0.000 1.033 147 L HN 0.500 nan 8.230 nan 0.000 0.450 148 G N -0.373 108.383 108.800 -0.074 0.000 2.157 148 G HA2 -0.282 3.679 3.960 0.001 0.000 0.239 148 G HA3 -0.282 3.679 3.960 0.001 0.000 0.239 148 G C -0.032 174.569 174.900 -0.497 0.000 0.982 148 G CA -0.507 44.410 45.100 -0.306 0.000 0.650 148 G HN 0.177 nan 8.290 nan 0.000 0.527 149 F N 0.960 120.947 119.950 0.062 0.000 2.388 149 F HA 0.659 5.187 4.527 0.001 0.000 0.358 149 F C 0.939 176.756 175.800 0.028 0.000 1.122 149 F CA 0.424 58.478 58.000 0.090 0.000 1.056 149 F CB 1.833 40.997 39.000 0.273 0.000 1.155 149 F HN 0.642 nan 8.300 nan 0.000 0.461 150 G N 1.411 110.289 108.800 0.129 0.000 2.350 150 G HA2 0.011 3.971 3.960 0.001 0.000 0.282 150 G HA3 0.011 3.971 3.960 0.001 0.000 0.282 150 G C -1.808 173.130 174.900 0.065 0.000 1.314 150 G CA -1.206 43.947 45.100 0.089 0.000 0.915 150 G HN 0.688 nan 8.290 nan 0.000 0.499 151 H N 1.417 120.481 119.070 -0.009 0.000 2.848 151 H HA 0.226 4.782 4.556 0.001 0.000 0.341 151 H C -1.279 174.034 175.328 -0.025 0.000 1.060 151 H CA -0.374 55.665 56.048 -0.015 0.000 1.444 151 H CB 1.620 31.372 29.762 -0.016 0.000 1.446 151 H HN 0.082 nan 8.280 nan 0.000 0.583 152 P HA -0.191 nan 4.420 nan 0.000 0.217 152 P C 1.095 178.392 177.300 -0.005 0.000 1.148 152 P CA 2.194 65.178 63.100 -0.194 0.000 0.834 152 P CB 0.042 31.563 31.700 -0.298 0.000 0.783 153 A N -1.370 121.586 122.820 0.227 0.000 2.019 153 A HA -0.154 4.167 4.320 0.001 0.000 0.219 153 A C 2.081 179.722 177.584 0.096 0.000 1.164 153 A CA 1.465 53.617 52.037 0.192 0.000 0.644 153 A CB -1.309 17.832 19.000 0.235 0.000 0.805 153 A HN 0.173 nan 8.150 nan 0.000 0.449 154 L N -1.224 120.059 121.223 0.099 0.000 2.286 154 L HA -0.025 4.315 4.340 0.001 0.000 0.203 154 L C 2.806 179.671 176.870 -0.009 0.000 1.068 154 L CA 1.308 56.169 54.840 0.035 0.000 0.811 154 L CB -0.812 41.269 42.059 0.036 0.000 0.989 154 L HN 0.515 nan 8.230 nan 0.000 0.467 155 T N -3.233 111.310 114.554 -0.019 0.000 2.962 155 T HA -0.126 4.224 4.350 0.001 0.000 0.270 155 T C 1.638 176.276 174.700 -0.104 0.000 1.088 155 T CA 0.748 62.805 62.100 -0.070 0.000 1.127 155 T CB -0.082 68.735 68.868 -0.085 0.000 0.883 155 T HN 0.161 nan 8.240 nan 0.000 0.493 156 Q N 0.365 120.121 119.800 -0.074 0.000 2.319 156 Q HA 0.333 4.673 4.340 0.001 0.000 0.202 156 Q C 0.590 176.544 176.000 -0.077 0.000 0.896 156 Q CA -0.194 55.563 55.803 -0.075 0.000 0.942 156 Q CB 0.035 28.749 28.738 -0.040 0.000 1.083 156 Q HN 0.525 nan 8.270 nan 0.000 0.510 157 I N 1.179 121.702 120.570 -0.079 0.000 2.826 157 I HA -0.093 4.078 4.170 0.001 0.000 0.295 157 I C 1.449 177.510 176.117 -0.092 0.000 1.213 157 I CA 1.635 62.901 61.300 -0.057 0.000 1.436 157 I CB -0.415 37.559 38.000 -0.044 0.000 1.348 157 I HN 0.477 nan 8.210 nan 0.000 0.570 158 G N 4.650 113.452 108.800 0.004 0.000 2.176 158 G HA2 -0.157 3.804 3.960 0.001 0.000 0.253 158 G HA3 -0.157 3.804 3.960 0.001 0.000 0.253 158 G C 0.955 175.994 174.900 0.232 0.000 0.979 158 G CA 0.163 45.324 45.100 0.101 0.000 0.641 158 G HN 1.732 nan 8.290 nan 0.000 0.530 159 G N -1.671 107.206 108.800 0.129 0.000 2.137 159 G HA2 0.218 4.179 3.960 0.001 0.000 0.237 159 G HA3 0.218 4.179 3.960 0.001 0.000 0.237 159 G C 0.215 175.282 174.900 0.278 0.000 1.002 159 G CA 1.351 46.550 45.100 0.166 0.000 0.702 159 G HN 2.513 nan 8.290 nan 0.000 0.515 160 Y N -2.740 117.554 120.300 -0.009 0.000 2.741 160 Y HA 0.736 5.286 4.550 0.001 0.000 0.339 160 Y C -0.436 175.455 175.900 -0.016 0.000 1.226 160 Y CA -1.088 57.003 58.100 -0.015 0.000 1.072 160 Y CB 0.600 39.051 38.460 -0.014 0.000 1.331 160 Y HN 1.316 nan 8.280 nan 0.000 0.453 161 S N 0.300 116.019 115.700 0.032 0.000 2.580 161 S HA 0.705 5.175 4.470 0.001 0.000 0.281 161 S C -3.337 171.270 174.600 0.011 0.000 1.129 161 S CA -1.000 57.156 58.200 -0.075 0.000 0.862 161 S CB 1.283 64.410 63.200 -0.121 0.000 1.090 161 S HN 0.915 nan 8.310 nan 0.000 0.451 162 P HA 0.606 nan 4.420 nan 0.000 0.278 162 P C -0.179 177.144 177.300 0.038 0.000 1.266 162 P CA -0.559 62.519 63.100 -0.037 0.000 0.807 162 P CB 0.985 32.665 31.700 -0.034 0.000 1.094 163 K N -0.500 119.901 120.400 0.003 0.000 2.262 163 K HA 0.221 4.542 4.320 0.001 0.000 0.200 163 K C 0.939 177.638 176.600 0.165 0.000 1.049 163 K CA 0.804 57.150 56.287 0.098 0.000 0.979 163 K CB -0.362 32.142 32.500 0.007 0.000 0.773 163 K HN 0.556 nan 8.250 nan 0.000 0.474 164 I N -3.530 117.119 120.570 0.133 0.000 3.095 164 I HA 0.414 4.585 4.170 0.001 0.000 0.310 164 I C -1.203 174.993 176.117 0.132 0.000 1.196 164 I CA -1.316 60.084 61.300 0.168 0.000 0.985 164 I CB 2.370 40.479 38.000 0.181 0.000 1.250 164 I HN -0.329 nan 8.210 nan 0.000 0.446 165 K N 2.275 122.742 120.400 0.113 0.000 2.123 165 K HA 0.437 4.757 4.320 0.001 0.000 0.259 165 K C -2.134 174.445 176.600 -0.035 0.000 0.960 165 K CA -1.509 54.766 56.287 -0.021 0.000 0.872 165 K CB 1.873 34.242 32.500 -0.217 0.000 1.079 165 K HN 0.304 nan 8.250 nan 0.000 0.440 166 P HA -0.169 nan 4.420 nan 0.000 0.218 166 P C 0.007 177.309 177.300 0.003 0.000 1.148 166 P CA 1.255 64.359 63.100 0.006 0.000 0.822 166 P CB 0.272 31.951 31.700 -0.036 0.000 0.784 167 E N -2.073 118.071 120.200 -0.094 0.000 2.478 167 E HA -0.124 4.227 4.350 0.001 0.000 0.198 167 E C 0.812 177.520 176.600 0.180 0.000 1.046 167 E CA 0.804 57.205 56.400 0.002 0.000 0.870 167 E CB -0.815 28.804 29.700 -0.134 0.000 0.818 167 E HN 0.577 nan 8.360 nan 0.000 0.527 168 H N -0.896 118.278 119.070 0.173 0.000 2.542 168 H HA 0.297 4.854 4.556 0.001 0.000 0.283 168 H C -0.553 174.901 175.328 0.211 0.000 1.059 168 H CA -0.602 55.549 56.048 0.172 0.000 1.162 168 H CB 0.827 30.651 29.762 0.104 0.000 1.539 168 H HN -0.090 nan 8.280 nan 0.000 0.543 169 V N 1.789 121.884 119.914 0.301 0.000 2.581 169 V HA 0.297 4.417 4.120 0.001 0.000 0.303 169 V C -0.280 175.943 176.094 0.214 0.000 1.041 169 V CA -0.850 61.596 62.300 0.243 0.000 0.907 169 V CB 2.485 34.406 31.823 0.163 0.000 0.994 169 V HN -0.047 nan 8.190 nan 0.000 0.442 170 V N 5.704 125.752 119.914 0.223 0.000 2.482 170 V HA 0.444 4.565 4.120 0.001 0.000 0.295 170 V C -0.399 175.831 176.094 0.226 0.000 1.026 170 V CA -0.435 61.977 62.300 0.186 0.000 0.856 170 V CB 1.695 33.650 31.823 0.220 0.000 1.001 170 V HN 0.646 nan 8.190 nan 0.000 0.424 171 L N 5.897 127.228 121.223 0.180 0.000 2.312 171 L HA 0.610 4.951 4.340 0.001 0.000 0.281 171 L C -0.582 176.405 176.870 0.195 0.000 1.070 171 L CA -0.128 54.834 54.840 0.205 0.000 0.805 171 L CB 1.255 43.383 42.059 0.115 0.000 1.174 171 L HN 0.501 nan 8.230 nan 0.000 0.434 172 I N 2.255 122.906 120.570 0.135 0.000 2.534 172 I HA 0.391 4.562 4.170 0.001 0.000 0.288 172 I C 0.644 176.632 176.117 -0.215 0.000 1.077 172 I CA -0.398 60.892 61.300 -0.016 0.000 1.051 172 I CB 1.906 39.841 38.000 -0.109 0.000 1.234 172 I HN 0.781 nan 8.210 nan 0.000 0.425 173 G N 4.107 112.810 108.800 -0.163 0.000 2.157 173 G HA2 -0.195 3.766 3.960 0.001 0.000 0.239 173 G HA3 -0.195 3.766 3.960 0.001 0.000 0.239 173 G C 0.102 174.952 174.900 -0.082 0.000 0.982 173 G CA -0.278 44.707 45.100 -0.191 0.000 0.650 173 G HN 0.444 nan 8.290 nan 0.000 0.527 174 V N 1.349 121.251 119.914 -0.021 0.000 2.673 174 V HA 0.404 4.524 4.120 0.001 0.000 0.303 174 V C 1.467 177.543 176.094 -0.030 0.000 1.046 174 V CA 1.440 63.738 62.300 -0.004 0.000 1.126 174 V CB 1.141 32.981 31.823 0.029 0.000 0.934 174 V HN 0.735 nan 8.190 nan 0.000 0.487 175 R N 1.730 122.190 120.500 -0.067 0.000 2.468 175 R HA 0.258 4.598 4.340 0.001 0.000 0.352 175 R C 0.008 176.253 176.300 -0.091 0.000 0.858 175 R CA -0.008 56.052 56.100 -0.067 0.000 1.108 175 R CB 0.493 30.754 30.300 -0.065 0.000 1.741 175 R HN 0.537 nan 8.270 nan 0.000 0.504 176 S N 1.417 117.043 115.700 -0.122 0.000 2.721 176 S HA 0.572 5.042 4.470 0.001 0.000 0.264 176 S C -1.224 173.375 174.600 -0.000 0.000 1.161 176 S CA -0.563 57.577 58.200 -0.099 0.000 1.113 176 S CB 0.659 63.705 63.200 -0.256 0.000 1.079 176 S HN 0.279 nan 8.310 nan 0.000 0.479 177 L N 3.057 124.289 121.223 0.014 0.000 2.409 177 L HA 0.622 4.962 4.340 0.001 0.000 0.262 177 L C -0.673 176.208 176.870 0.019 0.000 0.992 177 L CA -1.085 53.770 54.840 0.025 0.000 0.817 177 L CB 2.090 44.151 42.059 0.004 0.000 1.350 177 L HN 0.479 nan 8.230 nan 0.000 0.411 178 D N 0.910 121.319 120.400 0.015 0.000 2.329 178 D HA 0.088 4.729 4.640 0.001 0.000 0.246 178 D C 0.783 177.081 176.300 -0.003 0.000 1.111 178 D CA -0.373 53.630 54.000 0.005 0.000 0.941 178 D CB 1.504 42.302 40.800 -0.004 0.000 1.169 178 D HN 0.446 nan 8.370 nan 0.000 0.441 179 E N 1.085 121.282 120.200 -0.004 0.000 2.085 179 E HA -0.137 4.213 4.350 0.001 0.000 0.194 179 E C 1.940 178.538 176.600 -0.003 0.000 0.994 179 E CA 1.028 57.424 56.400 -0.007 0.000 0.801 179 E CB -0.393 29.303 29.700 -0.008 0.000 0.743 179 E HN 0.684 nan 8.360 nan 0.000 0.453 180 G N 1.181 109.979 108.800 -0.003 0.000 2.432 180 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 180 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 180 G C 1.459 176.373 174.900 0.023 0.000 1.135 180 G CA 0.618 45.722 45.100 0.007 0.000 0.767 180 G HN 0.290 nan 8.290 nan 0.000 0.550 181 E N 0.413 120.611 120.200 -0.004 0.000 2.106 181 E HA -0.075 4.275 4.350 0.001 0.000 0.192 181 E C 2.505 179.126 176.600 0.036 0.000 0.984 181 E CA 0.786 57.181 56.400 -0.010 0.000 0.806 181 E CB -0.059 29.614 29.700 -0.046 0.000 0.750 181 E HN 0.392 nan 8.360 nan 0.000 0.458 182 K N 1.051 121.458 120.400 0.012 0.000 2.097 182 K HA -0.163 4.157 4.320 0.001 0.000 0.206 182 K C 2.194 178.793 176.600 -0.002 0.000 1.049 182 K CA 0.996 57.282 56.287 -0.001 0.000 0.933 182 K CB -0.084 32.407 32.500 -0.015 0.000 0.717 182 K HN -0.041 nan 8.250 nan 0.000 0.442 183 K N 0.611 121.014 120.400 0.006 0.000 2.057 183 K HA -0.152 4.168 4.320 0.001 0.000 0.206 183 K C 2.056 178.639 176.600 -0.028 0.000 1.050 183 K CA 1.092 57.370 56.287 -0.016 0.000 0.935 183 K CB -0.144 32.350 32.500 -0.010 0.000 0.715 183 K HN 0.016 nan 8.250 nan 0.000 0.439 184 F N 2.054 121.923 119.950 -0.135 0.000 2.051 184 F HA -0.246 4.281 4.527 0.001 0.000 0.296 184 F C 1.899 177.585 175.800 -0.189 0.000 1.122 184 F CA 1.379 59.265 58.000 -0.191 0.000 1.201 184 F CB -0.195 38.688 39.000 -0.194 0.000 0.978 184 F HN -0.045 nan 8.300 nan 0.000 0.472 185 I N 0.604 121.256 120.570 0.137 0.000 2.151 185 I HA -0.334 3.836 4.170 0.001 0.000 0.243 185 I C 2.564 178.617 176.117 -0.107 0.000 1.080 185 I CA 1.758 63.073 61.300 0.025 0.000 1.339 185 I CB -1.589 36.421 38.000 0.016 0.000 1.039 185 I HN 0.244 nan 8.210 nan 0.000 0.409 186 R N 1.031 121.472 120.500 -0.098 0.000 2.082 186 R HA -0.187 4.154 4.340 0.001 0.000 0.234 186 R C 2.267 178.473 176.300 -0.158 0.000 1.136 186 R CA 1.865 57.898 56.100 -0.112 0.000 0.935 186 R CB -0.092 30.157 30.300 -0.084 0.000 0.842 186 R HN 0.427 nan 8.270 nan 0.000 0.430 187 E N -0.129 119.948 120.200 -0.207 0.000 2.106 187 E HA -0.144 4.207 4.350 0.001 0.000 0.192 187 E C 1.768 178.177 176.600 -0.319 0.000 0.984 187 E CA 0.813 57.067 56.400 -0.243 0.000 0.806 187 E CB 0.148 29.693 29.700 -0.258 0.000 0.750 187 E HN 0.197 nan 8.360 nan 0.000 0.458 188 K N -0.269 119.850 120.400 -0.468 0.000 2.418 188 K HA 0.030 4.351 4.320 0.001 0.000 0.195 188 K C 1.050 177.495 176.600 -0.258 0.000 1.035 188 K CA 0.730 56.729 56.287 -0.481 0.000 1.003 188 K CB 0.327 32.338 32.500 -0.814 0.000 0.793 188 K HN 0.254 nan 8.250 nan 0.000 0.494 189 G N 2.508 111.187 108.800 -0.202 0.000 2.272 189 G HA2 -0.254 3.706 3.960 0.001 0.000 0.280 189 G HA3 -0.254 3.706 3.960 0.001 0.000 0.280 189 G C -0.017 174.825 174.900 -0.098 0.000 1.067 189 G CA -0.057 44.967 45.100 -0.126 0.000 0.902 189 G HN 0.276 nan 8.290 nan 0.000 0.500 190 I N 0.068 120.578 120.570 -0.099 0.000 2.416 190 I HA 0.193 4.363 4.170 0.001 0.000 0.288 190 I C 1.055 177.120 176.117 -0.087 0.000 1.051 190 I CA -0.459 60.808 61.300 -0.056 0.000 1.375 190 I CB 1.129 39.118 38.000 -0.020 0.000 1.407 190 I HN 0.133 nan 8.210 nan 0.000 0.516 191 K N 7.471 127.806 120.400 -0.109 0.000 2.416 191 K HA 0.359 4.680 4.320 0.001 0.000 0.283 191 K C -0.852 175.645 176.600 -0.172 0.000 1.037 191 K CA 0.053 56.205 56.287 -0.224 0.000 0.995 191 K CB 0.639 32.915 32.500 -0.373 0.000 0.938 191 K HN 0.577 nan 8.250 nan 0.000 0.475 192 I N 4.456 124.868 120.570 -0.264 0.000 2.607 192 I HA 0.228 4.399 4.170 0.001 0.000 0.290 192 I C -1.810 174.138 176.117 -0.281 0.000 1.129 192 I CA -0.926 60.276 61.300 -0.164 0.000 1.042 192 I CB 1.228 39.178 38.000 -0.084 0.000 1.242 192 I HN 0.647 nan 8.210 nan 0.000 0.421 193 Y N 6.022 126.302 120.300 -0.034 0.000 2.587 193 Y HA 0.298 4.849 4.550 0.001 0.000 0.328 193 Y C 0.964 176.844 175.900 -0.034 0.000 0.980 193 Y CA -0.542 57.537 58.100 -0.035 0.000 1.272 193 Y CB 1.291 39.723 38.460 -0.047 0.000 1.094 193 Y HN 0.573 nan 8.280 nan 0.000 0.503 194 T N -1.270 113.337 114.554 0.088 0.000 2.726 194 T HA 0.045 4.395 4.350 0.001 0.000 0.294 194 T C 1.519 176.263 174.700 0.072 0.000 1.013 194 T CA -0.769 61.367 62.100 0.060 0.000 0.996 194 T CB 0.691 69.588 68.868 0.049 0.000 1.016 194 T HN 0.465 nan 8.240 nan 0.000 0.529 195 M N 0.292 119.918 119.600 0.044 0.000 2.267 195 M HA -0.112 4.368 4.480 0.001 0.000 0.263 195 M C 2.117 178.456 176.300 0.065 0.000 1.063 195 M CA 1.530 56.849 55.300 0.032 0.000 1.090 195 M CB -1.819 30.790 32.600 0.014 0.000 1.392 195 M HN 0.856 nan 8.290 nan 0.000 0.422 196 H N 0.360 119.430 119.070 -0.001 0.000 2.321 196 H HA -0.161 4.396 4.556 0.001 0.000 0.300 196 H C 1.458 176.797 175.328 0.017 0.000 1.087 196 H CA 2.039 58.089 56.048 0.002 0.000 1.319 196 H CB 0.330 30.088 29.762 -0.006 0.000 1.379 196 H HN 0.299 nan 8.280 nan 0.000 0.501 197 E N 0.051 120.281 120.200 0.051 0.000 2.106 197 E HA -0.087 4.264 4.350 0.001 0.000 0.192 197 E C 2.534 179.149 176.600 0.026 0.000 0.984 197 E CA 0.940 57.361 56.400 0.035 0.000 0.806 197 E CB -0.016 29.791 29.700 0.179 0.000 0.750 197 E HN 0.254 nan 8.360 nan 0.000 0.458 198 V N 1.472 121.402 119.914 0.026 0.000 2.427 198 V HA -0.233 3.888 4.120 0.001 0.000 0.248 198 V C 1.536 177.604 176.094 -0.042 0.000 1.051 198 V CA 1.823 64.113 62.300 -0.017 0.000 1.048 198 V CB -0.436 31.368 31.823 -0.032 0.000 0.666 198 V HN 0.219 nan 8.190 nan 0.000 0.456 199 D N 0.156 120.521 120.400 -0.059 0.000 2.097 199 D HA -0.126 4.514 4.640 0.001 0.000 0.195 199 D C 2.459 178.701 176.300 -0.096 0.000 0.989 199 D CA 1.313 55.270 54.000 -0.072 0.000 0.827 199 D CB -0.173 40.581 40.800 -0.076 0.000 0.966 199 D HN 0.401 nan 8.370 nan 0.000 0.456 200 R N -0.136 120.269 120.500 -0.157 0.000 2.093 200 R HA 0.104 4.444 4.340 0.001 0.000 0.224 200 R C 2.361 178.618 176.300 -0.071 0.000 1.101 200 R CA 0.507 56.523 56.100 -0.140 0.000 0.979 200 R CB 0.012 30.176 30.300 -0.226 0.000 0.877 200 R HN 0.210 nan 8.270 nan 0.000 0.441 201 L N -0.717 120.478 121.223 -0.047 0.000 2.408 201 L HA 0.247 4.588 4.340 0.001 0.000 0.215 201 L C 0.709 177.562 176.870 -0.028 0.000 1.081 201 L CA 0.230 55.059 54.840 -0.019 0.000 0.840 201 L CB -0.015 42.055 42.059 0.019 0.000 1.002 201 L HN 0.325 nan 8.230 nan 0.000 0.468 202 G N 0.032 108.810 108.800 -0.037 0.000 2.777 202 G HA2 -0.282 3.679 3.960 0.001 0.000 0.686 202 G HA3 -0.282 3.679 3.960 0.001 0.000 0.686 202 G C 0.015 174.882 174.900 -0.056 0.000 1.177 202 G CA -0.053 45.024 45.100 -0.038 0.000 0.775 202 G HN 0.011 nan 8.290 nan 0.000 0.613 203 M N 1.499 121.066 119.600 -0.054 0.000 2.149 203 M HA -0.040 4.441 4.480 0.001 0.000 0.261 203 M C 2.648 178.903 176.300 -0.076 0.000 1.064 203 M CA 3.271 58.529 55.300 -0.071 0.000 1.102 203 M CB -0.702 31.874 32.600 -0.039 0.000 1.369 203 M HN 0.792 nan 8.290 nan 0.000 0.408 204 T N -0.398 114.126 114.554 -0.051 0.000 2.684 204 T HA -0.198 4.153 4.350 0.001 0.000 0.267 204 T C 1.899 176.565 174.700 -0.056 0.000 1.036 204 T CA 1.799 63.872 62.100 -0.045 0.000 1.148 204 T CB -0.331 68.522 68.868 -0.026 0.000 0.863 204 T HN 0.454 nan 8.240 nan 0.000 0.436 205 R N 0.454 120.921 120.500 -0.056 0.000 2.075 205 R HA -0.047 4.293 4.340 0.001 0.000 0.232 205 R C 2.401 178.636 176.300 -0.108 0.000 1.126 205 R CA 0.987 57.056 56.100 -0.050 0.000 0.963 205 R CB -0.506 29.780 30.300 -0.024 0.000 0.858 205 R HN 0.211 nan 8.270 nan 0.000 0.435 206 V N 1.150 120.942 119.914 -0.202 0.000 2.282 206 V HA -0.323 3.797 4.120 0.001 0.000 0.249 206 V C 2.453 178.287 176.094 -0.433 0.000 1.057 206 V CA 1.722 63.716 62.300 -0.509 0.000 1.032 206 V CB -0.355 31.140 31.823 -0.548 0.000 0.645 206 V HN 0.376 nan 8.190 nan 0.000 0.447 207 M N -0.735 118.728 119.600 -0.227 0.000 2.175 207 M HA -0.118 4.363 4.480 0.001 0.000 0.264 207 M C 2.131 178.388 176.300 -0.071 0.000 1.063 207 M CA 1.448 56.670 55.300 -0.130 0.000 1.119 207 M CB -1.267 31.286 32.600 -0.078 0.000 1.377 207 M HN 0.443 nan 8.290 nan 0.000 0.415 208 E N 0.101 120.267 120.200 -0.056 0.000 2.077 208 E HA -0.194 4.156 4.350 0.001 0.000 0.193 208 E C 1.983 178.595 176.600 0.020 0.000 0.989 208 E CA 1.222 57.614 56.400 -0.012 0.000 0.800 208 E CB -0.079 29.617 29.700 -0.006 0.000 0.746 208 E HN 0.581 nan 8.360 nan 0.000 0.452 209 E N 0.083 120.292 120.200 0.015 0.000 2.051 209 E HA -0.152 4.198 4.350 0.001 0.000 0.192 209 E C 2.199 178.888 176.600 0.148 0.000 0.991 209 E CA 1.463 57.920 56.400 0.095 0.000 0.799 209 E CB -0.094 29.694 29.700 0.147 0.000 0.748 209 E HN 0.178 nan 8.360 nan 0.000 0.449 210 T N 1.576 116.177 114.554 0.077 0.000 2.674 210 T HA -0.139 4.211 4.350 0.001 0.000 0.265 210 T C 2.032 176.832 174.700 0.167 0.000 1.039 210 T CA 1.026 63.211 62.100 0.141 0.000 1.150 210 T CB -0.245 68.642 68.868 0.031 0.000 0.864 210 T HN 0.099 nan 8.240 nan 0.000 0.427 211 I N 1.293 121.916 120.570 0.088 0.000 2.208 211 I HA -0.209 3.961 4.170 0.001 0.000 0.245 211 I C 2.896 179.068 176.117 0.091 0.000 1.097 211 I CA 1.203 62.548 61.300 0.074 0.000 1.363 211 I CB -0.474 37.545 38.000 0.032 0.000 1.051 211 I HN 0.205 nan 8.210 nan 0.000 0.413 212 A N 0.066 122.948 122.820 0.102 0.000 1.898 212 A HA -0.269 4.051 4.320 0.001 0.000 0.216 212 A C 2.279 179.938 177.584 0.125 0.000 1.181 212 A CA 1.462 53.557 52.037 0.097 0.000 0.620 212 A CB -1.013 18.043 19.000 0.094 0.000 0.819 212 A HN 0.500 nan 8.150 nan 0.000 0.442 213 Y N 0.663 121.001 120.300 0.064 0.000 2.049 213 Y HA -0.228 4.322 4.550 0.001 0.000 0.277 213 Y C 2.039 177.981 175.900 0.071 0.000 1.143 213 Y CA 2.172 60.318 58.100 0.077 0.000 1.115 213 Y CB -0.434 38.090 38.460 0.107 0.000 0.975 213 Y HN 0.210 nan 8.280 nan 0.000 0.487 214 L N 0.205 121.510 121.223 0.137 0.000 2.046 214 L HA -0.236 4.105 4.340 0.001 0.000 0.208 214 L C 2.612 179.454 176.870 -0.047 0.000 1.077 214 L CA 1.864 56.718 54.840 0.023 0.000 0.747 214 L CB -0.649 41.488 42.059 0.129 0.000 0.896 214 L HN 0.190 nan 8.230 nan 0.000 0.432 215 K N 0.756 121.155 120.400 -0.002 0.000 2.063 215 K HA -0.225 4.095 4.320 0.001 0.000 0.208 215 K C 1.801 178.377 176.600 -0.039 0.000 1.048 215 K CA 1.815 58.096 56.287 -0.011 0.000 0.928 215 K CB -0.006 32.502 32.500 0.013 0.000 0.713 215 K HN 0.473 nan 8.250 nan 0.000 0.442 216 E N 0.404 120.570 120.200 -0.057 0.000 2.512 216 E HA -0.128 4.222 4.350 0.001 0.000 0.195 216 E C 0.538 177.075 176.600 -0.106 0.000 1.083 216 E CA 0.288 56.648 56.400 -0.066 0.000 0.873 216 E CB 0.115 29.785 29.700 -0.049 0.000 0.897 216 E HN 0.387 nan 8.360 nan 0.000 0.514 217 R N -0.217 120.193 120.500 -0.150 0.000 2.478 217 R HA 0.143 4.484 4.340 0.001 0.000 0.377 217 R C -0.307 175.823 176.300 -0.284 0.000 0.853 217 R CA -0.008 55.984 56.100 -0.179 0.000 1.113 217 R CB 0.218 30.404 30.300 -0.190 0.000 1.725 217 R HN 0.111 nan 8.270 nan 0.000 0.524 218 T N -1.746 112.678 114.554 -0.216 0.000 2.883 218 T HA 0.308 4.658 4.350 0.001 0.000 0.296 218 T C -0.436 174.215 174.700 -0.081 0.000 1.117 218 T CA -0.500 61.463 62.100 -0.229 0.000 1.006 218 T CB 2.096 70.829 68.868 -0.225 0.000 1.191 218 T HN 0.101 nan 8.240 nan 0.000 0.508 219 D N -1.091 119.300 120.400 -0.014 0.000 2.431 219 D HA 0.379 5.019 4.640 0.001 0.000 0.213 219 D C 0.659 177.065 176.300 0.177 0.000 1.130 219 D CA -0.242 53.817 54.000 0.098 0.000 0.834 219 D CB 0.229 41.116 40.800 0.144 0.000 0.985 219 D HN 1.061 nan 8.370 nan 0.000 0.504 220 G N -0.753 108.026 108.800 -0.036 0.000 2.596 220 G HA2 0.465 4.425 3.960 0.001 0.000 0.296 220 G HA3 0.465 4.425 3.960 0.001 0.000 0.296 220 G C -1.976 172.745 174.900 -0.298 0.000 1.513 220 G CA -0.641 44.277 45.100 -0.303 0.000 0.851 220 G HN 0.038 nan 8.290 nan 0.000 0.548 221 V N 1.315 121.107 119.914 -0.204 0.000 2.638 221 V HA 0.545 4.665 4.120 0.001 0.000 0.306 221 V C -0.721 175.349 176.094 -0.040 0.000 1.052 221 V CA -0.864 61.386 62.300 -0.084 0.000 0.885 221 V CB 1.798 33.612 31.823 -0.015 0.000 0.999 221 V HN 1.021 nan 8.190 nan 0.000 0.424 222 H N 4.273 123.291 119.070 -0.087 0.000 2.467 222 H HA 0.694 5.250 4.556 0.001 0.000 0.326 222 H C -0.976 174.348 175.328 -0.007 0.000 1.094 222 H CA -0.612 55.399 56.048 -0.061 0.000 1.253 222 H CB 1.636 31.378 29.762 -0.033 0.000 1.439 222 H HN 0.573 nan 8.280 nan 0.000 0.479 223 L N 4.358 125.230 121.223 -0.586 0.000 2.265 223 L HA 0.401 4.742 4.340 0.001 0.000 0.289 223 L C -0.638 175.761 176.870 -0.785 0.000 1.033 223 L CA 0.112 54.653 54.840 -0.499 0.000 0.814 223 L CB 1.284 43.153 42.059 -0.316 0.000 1.203 223 L HN 0.597 nan 8.230 nan 0.000 0.423 224 S N 6.155 121.509 115.700 -0.577 0.000 2.505 224 S HA 0.464 4.934 4.470 0.001 0.000 0.280 224 S C -0.703 173.541 174.600 -0.593 0.000 1.197 224 S CA -0.560 57.309 58.200 -0.553 0.000 1.138 224 S CB -0.097 62.827 63.200 -0.459 0.000 1.010 224 S HN 0.677 nan 8.310 nan 0.000 0.480 225 L N 4.546 125.348 121.223 -0.702 0.000 2.265 225 L HA 0.532 4.872 4.340 0.001 0.000 0.289 225 L C -0.603 175.915 176.870 -0.587 0.000 1.033 225 L CA -0.456 53.979 54.840 -0.675 0.000 0.814 225 L CB 0.885 42.300 42.059 -1.072 0.000 1.203 225 L HN 0.448 nan 8.230 nan 0.000 0.423 226 D N 4.694 124.874 120.400 -0.367 0.000 2.274 226 D HA 0.098 4.739 4.640 0.001 0.000 0.239 226 D C 1.037 177.303 176.300 -0.056 0.000 1.104 226 D CA -0.463 53.378 54.000 -0.265 0.000 0.840 226 D CB 1.508 42.262 40.800 -0.077 0.000 1.100 226 D HN 0.434 nan 8.370 nan 0.000 0.477 227 L N 3.369 124.569 121.223 -0.038 0.000 2.261 227 L HA -0.171 4.170 4.340 0.001 0.000 0.216 227 L C 1.524 178.446 176.870 0.086 0.000 1.114 227 L CA 1.408 56.276 54.840 0.047 0.000 0.777 227 L CB -1.031 41.063 42.059 0.058 0.000 0.910 227 L HN 0.588 nan 8.230 nan 0.000 0.440 228 D N -1.419 119.034 120.400 0.088 0.000 2.378 228 D HA -0.089 4.552 4.640 0.001 0.000 0.227 228 D C 1.943 178.308 176.300 0.109 0.000 1.012 228 D CA 0.845 54.912 54.000 0.111 0.000 0.905 228 D CB -0.459 40.434 40.800 0.156 0.000 0.895 228 D HN 0.200 nan 8.370 nan 0.000 0.532 229 G N -0.153 108.726 108.800 0.131 0.000 2.443 229 G HA2 -0.011 3.950 3.960 0.001 0.000 0.219 229 G HA3 -0.011 3.950 3.960 0.001 0.000 0.219 229 G C 0.580 175.533 174.900 0.088 0.000 1.131 229 G CA 0.155 45.312 45.100 0.095 0.000 0.775 229 G HN 0.226 nan 8.290 nan 0.000 0.547 230 L N 0.276 121.587 121.223 0.147 0.000 2.439 230 L HA 0.336 4.677 4.340 0.001 0.000 0.261 230 L C 0.177 177.099 176.870 0.086 0.000 1.153 230 L CA -0.505 54.416 54.840 0.135 0.000 0.808 230 L CB 1.198 43.357 42.059 0.167 0.000 1.126 230 L HN 0.043 nan 8.230 nan 0.000 0.460 231 D N 1.342 121.786 120.400 0.074 0.000 2.414 231 D HA 0.099 4.740 4.640 0.001 0.000 0.242 231 D C -1.732 174.601 176.300 0.054 0.000 1.129 231 D CA -0.990 53.041 54.000 0.052 0.000 0.885 231 D CB 1.153 41.980 40.800 0.046 0.000 1.198 231 D HN 0.287 nan 8.370 nan 0.000 0.437 232 P HA -0.155 nan 4.420 nan 0.000 0.222 232 P C 0.862 178.182 177.300 0.033 0.000 1.142 232 P CA 0.932 64.054 63.100 0.038 0.000 0.788 232 P CB 0.039 31.757 31.700 0.031 0.000 0.767 233 S N -1.971 113.749 115.700 0.034 0.000 2.428 233 S HA -0.097 4.374 4.470 0.001 0.000 0.230 233 S C 1.538 176.156 174.600 0.029 0.000 1.014 233 S CA 1.097 59.313 58.200 0.027 0.000 0.957 233 S CB -0.679 62.537 63.200 0.027 0.000 0.784 233 S HN 0.076 nan 8.310 nan 0.000 0.499 234 D N 1.791 122.221 120.400 0.050 0.000 2.323 234 D HA 0.332 4.973 4.640 0.001 0.000 0.218 234 D C 0.660 176.993 176.300 0.056 0.000 0.973 234 D CA 0.982 55.018 54.000 0.060 0.000 0.890 234 D CB 0.237 41.113 40.800 0.126 0.000 1.011 234 D HN 0.509 nan 8.370 nan 0.000 0.499 235 A N 1.702 124.561 122.820 0.064 0.000 3.105 235 A HA 0.341 4.661 4.320 0.001 0.000 0.336 235 A C -1.782 175.827 177.584 0.042 0.000 1.042 235 A CA -0.968 51.105 52.037 0.060 0.000 0.851 235 A CB 0.910 19.962 19.000 0.086 0.000 1.068 235 A HN -0.112 nan 8.150 nan 0.000 0.477 236 P HA -0.108 nan 4.420 nan 0.000 0.217 236 P C 1.079 178.389 177.300 0.016 0.000 1.150 236 P CA 1.464 64.576 63.100 0.019 0.000 0.832 236 P CB 0.075 31.780 31.700 0.009 0.000 0.787 237 G N 1.354 110.161 108.800 0.012 0.000 3.101 237 G HA2 0.397 4.358 3.960 0.001 0.000 0.272 237 G HA3 0.397 4.358 3.960 0.001 0.000 0.272 237 G C 0.130 175.036 174.900 0.010 0.000 0.801 237 G CA -0.160 44.943 45.100 0.005 0.000 1.978 237 G HN 0.267 nan 8.290 nan 0.000 0.591 238 V N -0.952 118.971 119.914 0.015 0.000 3.074 238 V HA 0.884 5.004 4.120 0.001 0.000 0.314 238 V C 1.231 177.327 176.094 0.003 0.000 1.117 238 V CA -0.145 62.164 62.300 0.015 0.000 1.014 238 V CB 1.419 33.266 31.823 0.040 0.000 1.057 238 V HN 0.315 nan 8.190 nan 0.000 0.438 239 G N 0.985 109.774 108.800 -0.018 0.000 2.433 239 G HA2 0.034 3.994 3.960 0.001 0.000 0.216 239 G HA3 0.034 3.994 3.960 0.001 0.000 0.216 239 G C 0.636 175.521 174.900 -0.024 0.000 1.186 239 G CA 1.337 46.407 45.100 -0.049 0.000 0.779 239 G HN 0.900 nan 8.290 nan 0.000 0.543 240 T N 2.366 116.928 114.554 0.013 0.000 3.150 240 T HA 0.469 4.819 4.350 0.001 0.000 0.383 240 T C -2.811 171.981 174.700 0.153 0.000 1.313 240 T CA -0.895 61.250 62.100 0.075 0.000 1.235 240 T CB 2.293 71.192 68.868 0.052 0.000 1.088 240 T HN -0.030 nan 8.240 nan 0.000 0.556 241 P HA 0.330 nan 4.420 nan 0.000 0.268 241 P C -0.868 176.477 177.300 0.076 0.000 1.205 241 P CA -0.362 62.786 63.100 0.080 0.000 0.771 241 P CB 0.731 32.460 31.700 0.050 0.000 0.858 242 V N 4.542 124.483 119.914 0.045 0.000 2.569 242 V HA 0.299 4.420 4.120 0.001 0.000 0.301 242 V C 0.526 176.618 176.094 -0.002 0.000 1.044 242 V CA -0.902 61.400 62.300 0.003 0.000 0.874 242 V CB 1.466 33.237 31.823 -0.086 0.000 1.002 242 V HN 0.486 nan 8.190 nan 0.000 0.424 243 I N 1.667 122.239 120.570 0.002 0.000 2.938 243 I HA 0.645 4.816 4.170 0.001 0.000 0.285 243 I C 1.080 177.195 176.117 -0.003 0.000 1.182 243 I CA 0.816 62.119 61.300 0.005 0.000 1.388 243 I CB 0.491 38.496 38.000 0.008 0.000 1.390 243 I HN 0.957 nan 8.210 nan 0.000 0.600 244 G N 2.856 111.658 108.800 0.004 0.000 2.171 244 G HA2 -0.090 3.871 3.960 0.001 0.000 0.238 244 G HA3 -0.090 3.871 3.960 0.001 0.000 0.238 244 G C 0.175 175.073 174.900 -0.003 0.000 1.039 244 G CA -0.045 45.056 45.100 0.002 0.000 0.759 244 G HN 1.372 nan 8.290 nan 0.000 0.501 245 G N -1.224 107.578 108.800 0.004 0.000 2.568 245 G HA2 0.715 4.676 3.960 0.001 0.000 0.293 245 G HA3 0.715 4.676 3.960 0.001 0.000 0.293 245 G C 0.416 175.323 174.900 0.011 0.000 1.347 245 G CA -1.143 43.958 45.100 0.001 0.000 1.039 245 G HN 0.663 nan 8.290 nan 0.000 0.523 246 L N 0.651 121.879 121.223 0.009 0.000 2.439 246 L HA 0.274 4.615 4.340 0.001 0.000 0.269 246 L C 1.425 178.339 176.870 0.075 0.000 1.179 246 L CA -0.511 54.345 54.840 0.027 0.000 0.828 246 L CB 0.823 42.893 42.059 0.018 0.000 1.106 246 L HN 0.686 nan 8.230 nan 0.000 0.467 247 T N -1.603 112.994 114.554 0.071 0.000 2.849 247 T HA 0.064 4.415 4.350 0.001 0.000 0.284 247 T C 0.804 175.581 174.700 0.128 0.000 1.004 247 T CA -0.339 61.820 62.100 0.099 0.000 1.021 247 T CB 0.647 69.562 68.868 0.077 0.000 1.013 247 T HN 0.523 nan 8.240 nan 0.000 0.527 248 Y N 1.306 121.643 120.300 0.062 0.000 2.224 248 Y HA -0.037 4.514 4.550 0.001 0.000 0.289 248 Y C 2.698 178.651 175.900 0.088 0.000 1.146 248 Y CA 1.302 59.445 58.100 0.072 0.000 1.182 248 Y CB -0.218 38.266 38.460 0.040 0.000 0.983 248 Y HN 0.624 nan 8.280 nan 0.000 0.524 249 R N 0.209 120.716 120.500 0.010 0.000 2.081 249 R HA -0.163 4.177 4.340 0.001 0.000 0.235 249 R C 2.174 178.450 176.300 -0.040 0.000 1.131 249 R CA 1.926 58.003 56.100 -0.039 0.000 0.960 249 R CB -0.232 30.093 30.300 0.041 0.000 0.856 249 R HN 0.502 nan 8.270 nan 0.000 0.436 250 E N -0.229 119.967 120.200 -0.006 0.000 2.072 250 E HA -0.112 4.239 4.350 0.001 0.000 0.191 250 E C 2.019 178.628 176.600 0.014 0.000 0.985 250 E CA 1.342 57.748 56.400 0.010 0.000 0.801 250 E CB 0.076 29.793 29.700 0.028 0.000 0.750 250 E HN 0.188 nan 8.360 nan 0.000 0.452 251 S N -0.045 115.660 115.700 0.007 0.000 2.383 251 S HA -0.169 4.301 4.470 0.001 0.000 0.227 251 S C 1.802 176.303 174.600 -0.165 0.000 1.026 251 S CA 0.791 58.983 58.200 -0.013 0.000 0.981 251 S CB -0.292 62.911 63.200 0.005 0.000 0.818 251 S HN 0.393 nan 8.310 nan 0.000 0.472 252 H N 0.934 119.771 119.070 -0.389 0.000 2.357 252 H HA 0.008 4.564 4.556 0.001 0.000 0.301 252 H C 2.236 177.447 175.328 -0.196 0.000 1.082 252 H CA 1.395 57.213 56.048 -0.384 0.000 1.342 252 H CB -0.317 29.101 29.762 -0.573 0.000 1.389 252 H HN 0.306 nan 8.280 nan 0.000 0.511 253 L N 1.351 122.530 121.223 -0.073 0.000 2.017 253 L HA -0.092 4.249 4.340 0.001 0.000 0.208 253 L C 2.753 179.554 176.870 -0.116 0.000 1.073 253 L CA 2.126 56.925 54.840 -0.069 0.000 0.745 253 L CB -1.185 40.866 42.059 -0.014 0.000 0.894 253 L HN 0.290 nan 8.230 nan 0.000 0.432 254 A N -0.624 122.141 122.820 -0.091 0.000 1.892 254 A HA -0.254 4.066 4.320 0.001 0.000 0.218 254 A C 2.221 179.720 177.584 -0.141 0.000 1.188 254 A CA 2.406 54.397 52.037 -0.077 0.000 0.631 254 A CB -0.595 18.407 19.000 0.004 0.000 0.822 254 A HN 0.515 nan 8.150 nan 0.000 0.447 255 M N -0.482 118.992 119.600 -0.210 0.000 2.117 255 M HA -0.124 4.357 4.480 0.001 0.000 0.262 255 M C 1.935 178.100 176.300 -0.225 0.000 1.065 255 M CA 1.468 56.631 55.300 -0.228 0.000 1.114 255 M CB -1.596 30.858 32.600 -0.243 0.000 1.361 255 M HN 0.538 nan 8.290 nan 0.000 0.408 256 E N -0.126 119.913 120.200 -0.269 0.000 2.077 256 E HA -0.164 4.187 4.350 0.001 0.000 0.193 256 E C 2.088 178.612 176.600 -0.127 0.000 0.989 256 E CA 1.221 57.495 56.400 -0.210 0.000 0.800 256 E CB -0.159 29.407 29.700 -0.222 0.000 0.746 256 E HN 0.488 nan 8.360 nan 0.000 0.452 257 M N 0.408 119.943 119.600 -0.109 0.000 2.117 257 M HA -0.167 4.313 4.480 0.001 0.000 0.262 257 M C 2.324 178.585 176.300 -0.065 0.000 1.065 257 M CA 1.283 56.541 55.300 -0.070 0.000 1.114 257 M CB -0.217 32.348 32.600 -0.058 0.000 1.361 257 M HN 0.129 nan 8.290 nan 0.000 0.408 258 L N -0.306 120.866 121.223 -0.085 0.000 2.046 258 L HA -0.169 4.172 4.340 0.001 0.000 0.208 258 L C 2.871 179.694 176.870 -0.079 0.000 1.077 258 L CA 1.127 55.921 54.840 -0.077 0.000 0.747 258 L CB -0.906 41.092 42.059 -0.102 0.000 0.896 258 L HN 0.302 nan 8.230 nan 0.000 0.432 259 A N -0.414 122.342 122.820 -0.108 0.000 1.865 259 A HA -0.258 4.062 4.320 0.001 0.000 0.217 259 A C 2.301 179.859 177.584 -0.044 0.000 1.191 259 A CA 1.804 53.784 52.037 -0.094 0.000 0.623 259 A CB -0.575 18.361 19.000 -0.106 0.000 0.826 259 A HN 0.381 nan 8.150 nan 0.000 0.444 260 E N -0.056 120.119 120.200 -0.041 0.000 2.058 260 E HA -0.199 4.152 4.350 0.001 0.000 0.194 260 E C 2.256 178.851 176.600 -0.009 0.000 0.997 260 E CA 1.350 57.738 56.400 -0.020 0.000 0.801 260 E CB -0.323 29.363 29.700 -0.022 0.000 0.746 260 E HN 0.503 nan 8.360 nan 0.000 0.450 261 A N 0.476 123.288 122.820 -0.013 0.000 2.019 261 A HA -0.168 4.153 4.320 0.001 0.000 0.219 261 A C 1.004 178.595 177.584 0.010 0.000 1.164 261 A CA 1.367 53.404 52.037 -0.001 0.000 0.644 261 A CB -0.123 18.876 19.000 -0.002 0.000 0.805 261 A HN 0.391 nan 8.150 nan 0.000 0.449 262 Q N -2.138 117.667 119.800 0.009 0.000 2.494 262 Q HA -0.240 4.101 4.340 0.001 0.000 0.266 262 Q C 0.854 176.882 176.000 0.046 0.000 1.053 262 Q CA 1.335 57.157 55.803 0.032 0.000 1.029 262 Q CB -2.497 26.265 28.738 0.040 0.000 1.423 262 Q HN 1.024 nan 8.270 nan 0.000 0.516 263 I N -4.246 116.343 120.570 0.031 0.000 3.427 263 I HA 0.087 4.258 4.170 0.001 0.000 0.288 263 I C 0.819 176.962 176.117 0.043 0.000 1.249 263 I CA -0.218 61.103 61.300 0.035 0.000 1.421 263 I CB 0.188 38.201 38.000 0.021 0.000 1.086 263 I HN -0.074 nan 8.210 nan 0.000 0.448 264 I N 3.876 124.479 120.570 0.054 0.000 2.452 264 I HA 0.029 4.200 4.170 0.001 0.000 0.287 264 I C 1.335 177.589 176.117 0.229 0.000 1.079 264 I CA 0.411 61.766 61.300 0.092 0.000 1.387 264 I CB 0.724 38.763 38.000 0.064 0.000 1.404 264 I HN 0.322 nan 8.210 nan 0.000 0.522 265 T N 0.714 115.327 114.554 0.098 0.000 3.023 265 T HA 0.199 4.549 4.350 0.001 0.000 0.253 265 T C 0.505 174.955 174.700 -0.416 0.000 1.038 265 T CA -0.033 62.094 62.100 0.044 0.000 0.962 265 T CB 0.142 69.017 68.868 0.012 0.000 1.018 265 T HN 0.639 nan 8.240 nan 0.000 0.521 266 S N -0.305 115.110 115.700 -0.475 0.000 2.578 266 S HA 0.808 5.278 4.470 0.001 0.000 0.272 266 S C -1.342 173.199 174.600 -0.097 0.000 1.145 266 S CA -0.559 57.222 58.200 -0.699 0.000 0.835 266 S CB 1.446 64.523 63.200 -0.205 0.000 1.104 266 S HN 1.057 nan 8.310 nan 0.000 0.458 267 A N 0.908 123.778 122.820 0.083 0.000 2.610 267 A HA 0.919 5.240 4.320 0.001 0.000 0.291 267 A C -1.529 176.191 177.584 0.226 0.000 1.086 267 A CA -0.608 51.503 52.037 0.123 0.000 0.677 267 A CB 1.603 20.824 19.000 0.369 0.000 1.278 267 A HN 1.363 nan 8.150 nan 0.000 0.414 268 E N 0.192 120.421 120.200 0.049 0.000 2.335 268 E HA 0.623 4.974 4.350 0.001 0.000 0.280 268 E C -2.073 174.477 176.600 -0.083 0.000 0.918 268 E CA -0.590 55.884 56.400 0.124 0.000 0.765 268 E CB 1.466 31.226 29.700 0.100 0.000 1.218 268 E HN 0.305 nan 8.360 nan 0.000 0.425 269 F N 2.078 121.974 119.950 -0.089 0.000 2.427 269 F HA 0.441 4.968 4.527 0.001 0.000 0.348 269 F C 0.208 175.927 175.800 -0.136 0.000 1.125 269 F CA -0.635 57.288 58.000 -0.128 0.000 0.989 269 F CB 1.893 40.849 39.000 -0.073 0.000 1.165 269 F HN 0.495 nan 8.300 nan 0.000 0.442 270 V N -0.697 119.131 119.914 -0.142 0.000 3.164 270 V HA 0.640 4.761 4.120 0.001 0.000 0.313 270 V C 0.130 176.148 176.094 -0.125 0.000 1.188 270 V CA -1.087 61.119 62.300 -0.157 0.000 1.058 270 V CB 1.849 33.478 31.823 -0.325 0.000 1.110 270 V HN 0.704 nan 8.190 nan 0.000 0.453 271 E N -1.305 118.838 120.200 -0.094 0.000 2.971 271 E HA -0.165 4.185 4.350 0.001 0.000 0.278 271 E C 0.006 176.588 176.600 -0.029 0.000 1.009 271 E CA 0.885 57.247 56.400 -0.062 0.000 0.862 271 E CB -1.583 28.079 29.700 -0.062 0.000 1.436 271 E HN 0.682 nan 8.360 nan 0.000 0.434 272 V N 1.839 121.745 119.914 -0.013 0.000 2.521 272 V HA 0.107 4.227 4.120 0.001 0.000 0.286 272 V C 0.657 176.744 176.094 -0.012 0.000 1.034 272 V CA 0.141 62.441 62.300 0.001 0.000 1.045 272 V CB 1.101 32.933 31.823 0.015 0.000 0.974 272 V HN 0.214 nan 8.190 nan 0.000 0.480 273 N N 6.774 125.467 118.700 -0.012 0.000 2.569 273 N HA 0.416 5.157 4.740 0.001 0.000 0.254 273 N C -2.038 173.458 175.510 -0.022 0.000 1.004 273 N CA -2.153 50.885 53.050 -0.020 0.000 0.904 273 N CB 2.310 40.785 38.487 -0.020 0.000 1.165 273 N HN 0.132 nan 8.380 nan 0.000 0.513 274 P HA -0.045 nan 4.420 nan 0.000 0.219 274 P C 1.185 178.460 177.300 -0.041 0.000 1.146 274 P CA 0.961 64.033 63.100 -0.046 0.000 0.808 274 P CB 0.325 31.987 31.700 -0.062 0.000 0.779 275 I N -1.679 118.872 120.570 -0.032 0.000 2.394 275 I HA -0.171 3.999 4.170 0.001 0.000 0.251 275 I C 1.744 177.849 176.117 -0.021 0.000 1.136 275 I CA 1.339 62.624 61.300 -0.026 0.000 1.425 275 I CB -0.284 37.704 38.000 -0.021 0.000 1.079 275 I HN -0.048 nan 8.210 nan 0.000 0.425 276 L N -0.501 120.712 121.223 -0.016 0.000 2.693 276 L HA 0.166 4.507 4.340 0.001 0.000 0.235 276 L C 0.343 177.206 176.870 -0.011 0.000 1.127 276 L CA -0.231 54.604 54.840 -0.010 0.000 0.914 276 L CB -0.047 42.011 42.059 -0.002 0.000 1.193 276 L HN 0.093 nan 8.230 nan 0.000 0.502 277 D N 0.784 121.173 120.400 -0.018 0.000 2.354 277 D HA 0.153 4.793 4.640 0.001 0.000 0.247 277 D C -0.405 175.880 176.300 -0.024 0.000 1.138 277 D CA 0.003 53.992 54.000 -0.020 0.000 0.958 277 D CB 1.172 41.956 40.800 -0.027 0.000 1.144 277 D HN -0.085 nan 8.370 nan 0.000 0.458 278 E N 1.036 121.223 120.200 -0.022 0.000 2.149 278 E HA 0.330 4.681 4.350 0.001 0.000 0.255 278 E C -0.541 176.043 176.600 -0.027 0.000 0.888 278 E CA -0.387 55.999 56.400 -0.023 0.000 0.742 278 E CB 0.681 30.370 29.700 -0.017 0.000 1.164 278 E HN 0.342 nan 8.360 nan 0.000 0.422 279 R N 3.022 123.502 120.500 -0.034 0.000 3.333 279 R HA -0.282 4.058 4.340 0.001 0.000 0.256 279 R C -0.086 176.196 176.300 -0.031 0.000 1.010 279 R CA 0.485 56.566 56.100 -0.032 0.000 0.680 279 R CB -1.674 28.617 30.300 -0.015 0.000 1.102 279 R HN 0.722 nan 8.270 nan 0.000 0.440 280 N N -0.415 118.252 118.700 -0.054 0.000 2.708 280 N HA -0.238 4.502 4.740 0.001 0.000 0.251 280 N C 1.058 176.561 175.510 -0.011 0.000 1.123 280 N CA 1.841 54.865 53.050 -0.044 0.000 0.739 280 N CB -0.323 38.139 38.487 -0.041 0.000 1.113 280 N HN 0.676 nan 8.380 nan 0.000 0.561 281 K N -0.850 119.539 120.400 -0.018 0.000 2.020 281 K HA -0.137 4.183 4.320 0.001 0.000 0.212 281 K C 1.354 177.946 176.600 -0.014 0.000 1.050 281 K CA 2.025 58.298 56.287 -0.023 0.000 0.929 281 K CB -0.290 32.192 32.500 -0.030 0.000 0.714 281 K HN 0.375 nan 8.250 nan 0.000 0.443 282 T N 0.704 115.258 114.554 -0.000 0.000 2.788 282 T HA -0.095 4.256 4.350 0.001 0.000 0.268 282 T C 1.893 176.613 174.700 0.032 0.000 1.044 282 T CA 1.229 63.342 62.100 0.023 0.000 1.139 282 T CB -0.282 68.601 68.868 0.025 0.000 0.867 282 T HN 0.430 nan 8.240 nan 0.000 0.454 283 A N 1.383 124.214 122.820 0.019 0.000 1.933 283 A HA -0.068 4.252 4.320 0.001 0.000 0.218 283 A C 2.612 180.212 177.584 0.026 0.000 1.175 283 A CA 1.777 53.830 52.037 0.026 0.000 0.628 283 A CB -0.809 18.205 19.000 0.023 0.000 0.814 283 A HN 0.430 nan 8.150 nan 0.000 0.444 284 S N -0.499 115.213 115.700 0.020 0.000 2.382 284 S HA -0.116 4.355 4.470 0.001 0.000 0.228 284 S C 1.879 176.485 174.600 0.009 0.000 1.027 284 S CA 1.339 59.543 58.200 0.007 0.000 0.991 284 S CB -0.392 62.803 63.200 -0.010 0.000 0.823 284 S HN 0.339 nan 8.310 nan 0.000 0.469 285 V N 1.991 121.917 119.914 0.018 0.000 2.343 285 V HA -0.211 3.909 4.120 0.001 0.000 0.247 285 V C 2.632 178.824 176.094 0.163 0.000 1.051 285 V CA 1.689 64.043 62.300 0.090 0.000 1.036 285 V CB -1.175 30.710 31.823 0.104 0.000 0.654 285 V HN 0.536 nan 8.190 nan 0.000 0.451 286 A N -0.223 122.660 122.820 0.105 0.000 1.883 286 A HA -0.185 4.135 4.320 0.001 0.000 0.217 286 A C 2.375 179.909 177.584 -0.084 0.000 1.186 286 A CA 2.256 54.342 52.037 0.083 0.000 0.624 286 A CB -0.730 18.315 19.000 0.076 0.000 0.822 286 A HN 0.352 nan 8.150 nan 0.000 0.444 287 V N -0.274 119.602 119.914 -0.063 0.000 2.427 287 V HA -0.211 3.910 4.120 0.001 0.000 0.248 287 V C 3.013 179.079 176.094 -0.046 0.000 1.051 287 V CA 1.829 64.070 62.300 -0.099 0.000 1.048 287 V CB -1.192 30.597 31.823 -0.057 0.000 0.666 287 V HN 0.624 nan 8.190 nan 0.000 0.456 288 A N -0.219 122.630 122.820 0.049 0.000 1.898 288 A HA -0.112 4.209 4.320 0.001 0.000 0.216 288 A C 2.215 179.889 177.584 0.150 0.000 1.181 288 A CA 1.555 53.676 52.037 0.139 0.000 0.620 288 A CB -0.458 18.694 19.000 0.253 0.000 0.819 288 A HN 0.491 nan 8.150 nan 0.000 0.442 289 L N -1.295 120.007 121.223 0.130 0.000 2.046 289 L HA -0.201 4.139 4.340 0.001 0.000 0.208 289 L C 2.877 179.714 176.870 -0.056 0.000 1.077 289 L CA 1.528 56.408 54.840 0.068 0.000 0.747 289 L CB -0.522 41.647 42.059 0.183 0.000 0.896 289 L HN 0.425 nan 8.230 nan 0.000 0.432 290 M N -0.489 118.964 119.600 -0.246 0.000 2.117 290 M HA -0.149 4.331 4.480 0.001 0.000 0.262 290 M C 2.336 178.636 176.300 0.000 0.000 1.065 290 M CA 1.928 57.059 55.300 -0.281 0.000 1.114 290 M CB -0.899 31.434 32.600 -0.445 0.000 1.361 290 M HN 0.367 nan 8.290 nan 0.000 0.408 291 G N -0.508 108.287 108.800 -0.009 0.000 2.469 291 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 291 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 291 G C 1.591 176.512 174.900 0.034 0.000 1.150 291 G CA 1.382 46.506 45.100 0.041 0.000 0.763 291 G HN 0.444 nan 8.290 nan 0.000 0.561 292 S N 0.149 115.831 115.700 -0.030 0.000 2.368 292 S HA -0.060 4.410 4.470 0.001 0.000 0.224 292 S C 2.152 176.654 174.600 -0.164 0.000 1.029 292 S CA 0.966 59.087 58.200 -0.132 0.000 0.988 292 S CB -0.276 62.716 63.200 -0.346 0.000 0.838 292 S HN 0.249 nan 8.310 nan 0.000 0.462 293 L N 0.937 122.032 121.223 -0.212 0.000 2.042 293 L HA 0.018 4.359 4.340 0.001 0.000 0.210 293 L C 1.149 177.711 176.870 -0.513 0.000 1.076 293 L CA 1.798 56.412 54.840 -0.377 0.000 0.749 293 L CB -0.667 41.109 42.059 -0.472 0.000 0.893 293 L HN 0.238 nan 8.230 nan 0.000 0.432 294 F N -0.165 119.700 119.950 -0.143 0.000 2.693 294 F HA 0.389 4.917 4.527 0.001 0.000 0.303 294 F C 1.769 177.613 175.800 0.074 0.000 1.143 294 F CA 0.495 58.424 58.000 -0.118 0.000 1.389 294 F CB -0.138 38.647 39.000 -0.359 0.000 1.060 294 F HN 0.221 nan 8.300 nan 0.000 0.535 295 G N -0.268 108.597 108.800 0.109 0.000 2.211 295 G HA2 -0.244 3.716 3.960 0.001 0.000 0.201 295 G HA3 -0.244 3.716 3.960 0.001 0.000 0.201 295 G C 0.169 175.110 174.900 0.067 0.000 0.997 295 G CA -0.480 44.679 45.100 0.099 0.000 0.652 295 G HN 0.317 nan 8.290 nan 0.000 0.500 296 E N 1.378 121.617 120.200 0.065 0.000 2.415 296 E HA 0.393 4.743 4.350 0.001 0.000 0.260 296 E C 0.172 176.797 176.600 0.042 0.000 1.016 296 E CA 0.469 56.902 56.400 0.055 0.000 0.924 296 E CB 0.229 29.967 29.700 0.065 0.000 0.961 296 E HN 0.358 nan 8.360 nan 0.000 0.459 297 K N 3.994 124.423 120.400 0.048 0.000 2.259 297 K HA 0.272 4.592 4.320 0.001 0.000 0.252 297 K C 0.578 177.217 176.600 0.064 0.000 0.936 297 K CA -0.606 55.710 56.287 0.048 0.000 0.810 297 K CB 1.260 33.779 32.500 0.032 0.000 1.143 297 K HN 0.493 nan 8.250 nan 0.000 0.427 298 L N 2.013 123.285 121.223 0.082 0.000 2.622 298 L HA 0.062 4.403 4.340 0.001 0.000 0.233 298 L C 0.416 177.313 176.870 0.046 0.000 1.156 298 L CA 0.439 55.322 54.840 0.073 0.000 0.866 298 L CB -0.243 41.869 42.059 0.088 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 4.481 4.480 0.001 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