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 2h56_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXRYFSTDSP EVKTIVAQDS RLFQFIEIAG EVQLPTKPNP FQSLVSSIVE DATA SEQUENCE QQLSIKAASA IYGRVEQLVG GALEKPEQLY RVSDEALRQA GVSKRKIEYI DATA SEQUENCE RHVCEHVESG RLDFTELEGA EATTVIEKLT AIKGIGQWTA EXFXXFSLGR DATA SEQUENCE LDVLSVGDVG LQRGAKWLYG NGEGDGKKLL IYHGKAWAPY ETVACLYLWK DATA SEQUENCE AAGTFAEEYR SLEELLHH 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.283 175.328 -0.076 0.000 0.993 0 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 0 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 3 Y N 3.937 124.025 120.300 -0.352 0.000 2.387 3 Y HA 0.569 5.116 4.550 -0.004 0.000 0.336 3 Y C -0.463 175.107 175.900 -0.550 0.000 1.067 3 Y CA -0.584 57.338 58.100 -0.297 0.000 1.114 3 Y CB 1.491 39.855 38.460 -0.159 0.000 1.208 3 Y HN 0.355 nan 8.280 nan 0.000 0.458 4 F N 1.321 121.330 119.950 0.098 0.000 2.445 4 F HA 0.396 4.921 4.527 -0.003 0.000 0.348 4 F C 0.271 176.121 175.800 0.082 0.000 1.125 4 F CA -0.840 57.191 58.000 0.051 0.000 0.983 4 F CB 1.616 40.620 39.000 0.006 0.000 1.198 4 F HN 0.427 nan 8.300 nan 0.000 0.436 5 S N 0.560 116.371 115.700 0.185 0.000 2.669 5 S HA 0.219 4.687 4.470 -0.003 0.000 0.270 5 S C 1.334 176.014 174.600 0.133 0.000 1.225 5 S CA 0.112 58.388 58.200 0.126 0.000 0.991 5 S CB 1.262 64.493 63.200 0.052 0.000 0.987 5 S HN 0.752 nan 8.310 nan 0.000 0.552 6 T N -1.521 113.079 114.554 0.076 0.000 3.051 6 T HA -0.053 4.295 4.350 -0.003 0.000 0.269 6 T C 0.712 175.423 174.700 0.017 0.000 1.127 6 T CA 1.177 63.286 62.100 0.016 0.000 1.107 6 T CB -0.632 68.197 68.868 -0.066 0.000 0.898 6 T HN 0.796 nan 8.240 nan 0.000 0.517 7 D N 0.414 120.836 120.400 0.038 0.000 2.462 7 D HA 0.174 4.812 4.640 -0.003 0.000 0.221 7 D C -0.094 176.238 176.300 0.052 0.000 1.173 7 D CA -0.435 53.592 54.000 0.045 0.000 0.831 7 D CB -0.300 40.521 40.800 0.035 0.000 1.001 7 D HN 0.204 nan 8.370 nan 0.000 0.499 8 S N 2.345 118.089 115.700 0.072 0.000 2.568 8 S HA 0.106 4.574 4.470 -0.003 0.000 0.282 8 S C -1.356 173.275 174.600 0.052 0.000 1.338 8 S CA -0.682 57.565 58.200 0.079 0.000 1.045 8 S CB 1.271 64.572 63.200 0.167 0.000 0.873 8 S HN 0.182 nan 8.310 nan 0.000 0.516 9 P HA -0.070 nan 4.420 nan 0.000 0.220 9 P C 0.661 177.933 177.300 -0.047 0.000 1.148 9 P CA 0.982 64.093 63.100 0.019 0.000 0.803 9 P CB 0.152 31.869 31.700 0.028 0.000 0.782 10 E N -0.267 119.819 120.200 -0.190 0.000 2.072 10 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 10 E C 2.118 178.630 176.600 -0.147 0.000 0.985 10 E CA 0.836 56.939 56.400 -0.495 0.000 0.801 10 E CB -1.172 28.081 29.700 -0.746 0.000 0.750 10 E HN 0.011 nan 8.360 nan 0.000 0.452 11 V N 1.298 121.187 119.914 -0.041 0.000 2.427 11 V HA -0.209 3.909 4.120 -0.003 0.000 0.248 11 V C 2.004 178.122 176.094 0.039 0.000 1.051 11 V CA 1.447 63.749 62.300 0.004 0.000 1.048 11 V CB -0.324 31.526 31.823 0.047 0.000 0.666 11 V HN 0.206 nan 8.190 nan 0.000 0.456 12 K N -0.304 120.133 120.400 0.063 0.000 2.097 12 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 12 K C 2.187 178.857 176.600 0.117 0.000 1.049 12 K CA 1.770 58.115 56.287 0.097 0.000 0.933 12 K CB -0.590 31.961 32.500 0.086 0.000 0.717 12 K HN 0.454 nan 8.250 nan 0.000 0.442 13 T N 2.421 117.059 114.554 0.139 0.000 2.737 13 T HA -0.099 4.249 4.350 -0.003 0.000 0.265 13 T C 2.012 176.840 174.700 0.213 0.000 1.038 13 T CA 1.487 63.708 62.100 0.202 0.000 1.144 13 T CB -0.262 68.814 68.868 0.346 0.000 0.866 13 T HN 0.415 nan 8.240 nan 0.000 0.434 14 I N 0.972 121.663 120.570 0.201 0.000 2.614 14 I HA -0.022 4.146 4.170 -0.003 0.000 0.258 14 I C 2.197 178.441 176.117 0.211 0.000 1.189 14 I CA 0.910 62.334 61.300 0.207 0.000 1.462 14 I CB -0.603 37.401 38.000 0.007 0.000 1.092 14 I HN 0.148 nan 8.210 nan 0.000 0.442 15 V N -1.465 118.542 119.914 0.156 0.000 3.650 15 V HA 0.412 4.530 4.120 -0.003 0.000 0.271 15 V C 2.646 178.845 176.094 0.175 0.000 1.281 15 V CA 0.585 63.000 62.300 0.192 0.000 1.120 15 V CB -0.499 31.466 31.823 0.237 0.000 0.856 15 V HN 0.330 nan 8.190 nan 0.000 0.443 16 A N 1.123 124.030 122.820 0.145 0.000 1.917 16 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 16 A C 1.998 179.627 177.584 0.075 0.000 1.182 16 A CA 2.285 54.375 52.037 0.088 0.000 0.633 16 A CB -0.467 18.583 19.000 0.083 0.000 0.819 16 A HN 0.758 nan 8.150 nan 0.000 0.448 17 Q N -1.259 118.610 119.800 0.115 0.000 2.182 17 Q HA 0.230 4.567 4.340 -0.003 0.000 0.270 17 Q C -1.211 174.877 176.000 0.146 0.000 0.861 17 Q CA -0.134 55.724 55.803 0.091 0.000 1.098 17 Q CB 0.650 29.420 28.738 0.054 0.000 1.188 17 Q HN 0.438 nan 8.270 nan 0.000 0.464 18 D N -0.451 120.068 120.400 0.199 0.000 2.337 18 D HA 0.142 4.780 4.640 -0.003 0.000 0.238 18 D C -0.006 176.444 176.300 0.251 0.000 1.331 18 D CA -0.093 54.081 54.000 0.289 0.000 0.967 18 D CB 1.206 42.284 40.800 0.464 0.000 1.382 18 D HN -0.162 nan 8.370 nan 0.000 0.549 19 S N 1.606 117.418 115.700 0.188 0.000 2.453 19 S HA -0.019 4.449 4.470 -0.003 0.000 0.231 19 S C 1.854 176.577 174.600 0.204 0.000 1.005 19 S CA 0.510 58.812 58.200 0.169 0.000 0.949 19 S CB 0.295 63.544 63.200 0.081 0.000 0.774 19 S HN 0.448 nan 8.310 nan 0.000 0.510 20 R N 0.527 121.131 120.500 0.172 0.000 2.075 20 R HA -0.005 4.333 4.340 -0.003 0.000 0.232 20 R C 2.201 178.535 176.300 0.058 0.000 1.126 20 R CA 1.034 57.175 56.100 0.069 0.000 0.963 20 R CB -0.520 29.765 30.300 -0.025 0.000 0.858 20 R HN 0.258 nan 8.270 nan 0.000 0.435 21 L N 0.419 121.722 121.223 0.132 0.000 2.083 21 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 21 L C 1.976 178.881 176.870 0.059 0.000 1.083 21 L CA 1.511 56.408 54.840 0.096 0.000 0.752 21 L CB -0.541 41.614 42.059 0.159 0.000 0.899 21 L HN 0.045 nan 8.230 nan 0.000 0.433 22 F N 0.117 120.061 119.950 -0.010 0.000 2.102 22 F HA -0.270 4.256 4.527 -0.003 0.000 0.298 22 F C 2.487 178.252 175.800 -0.058 0.000 1.105 22 F CA 1.959 59.929 58.000 -0.049 0.000 1.239 22 F CB -0.316 38.677 39.000 -0.012 0.000 0.991 22 F HN 0.179 nan 8.300 nan 0.000 0.474 23 Q N -0.878 118.992 119.800 0.117 0.000 2.135 23 Q HA -0.247 4.091 4.340 -0.003 0.000 0.204 23 Q C 2.171 178.115 176.000 -0.094 0.000 0.981 23 Q CA 2.053 57.863 55.803 0.011 0.000 0.856 23 Q CB -0.547 28.241 28.738 0.084 0.000 0.902 23 Q HN 0.550 nan 8.270 nan 0.000 0.425 24 F N 0.810 120.630 119.950 -0.217 0.000 2.128 24 F HA -0.112 4.413 4.527 -0.003 0.000 0.295 24 F C 1.825 177.424 175.800 -0.334 0.000 1.100 24 F CA 1.040 58.886 58.000 -0.257 0.000 1.260 24 F CB -0.177 38.689 39.000 -0.223 0.000 1.009 24 F HN -0.056 nan 8.300 nan 0.000 0.476 25 I N 0.030 120.257 120.570 -0.573 0.000 2.286 25 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 25 I C 2.345 178.122 176.117 -0.567 0.000 1.115 25 I CA 1.422 62.265 61.300 -0.761 0.000 1.392 25 I CB -0.687 36.816 38.000 -0.828 0.000 1.065 25 I HN 0.020 nan 8.210 nan 0.000 0.418 26 E N 0.172 120.027 120.200 -0.573 0.000 2.153 26 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 26 E C 2.226 178.654 176.600 -0.287 0.000 0.988 26 E CA 1.369 57.504 56.400 -0.442 0.000 0.811 26 E CB -0.467 28.922 29.700 -0.518 0.000 0.746 26 E HN 0.489 nan 8.360 nan 0.000 0.466 27 I N 0.090 120.477 120.570 -0.305 0.000 2.333 27 I HA 0.046 4.214 4.170 -0.003 0.000 0.246 27 I C 2.708 178.706 176.117 -0.199 0.000 1.106 27 I CA 0.922 62.101 61.300 -0.201 0.000 1.411 27 I CB -1.178 36.733 38.000 -0.149 0.000 1.082 27 I HN 0.540 nan 8.210 nan 0.000 0.420 28 A N -0.666 121.882 122.820 -0.454 0.000 2.014 28 A HA 0.400 4.718 4.320 -0.003 0.000 0.218 28 A C 1.830 179.382 177.584 -0.054 0.000 1.163 28 A CA 1.199 53.058 52.037 -0.297 0.000 0.652 28 A CB -0.917 17.633 19.000 -0.749 0.000 0.808 28 A HN 1.212 nan 8.150 nan 0.000 0.449 29 G N 0.067 108.825 108.800 -0.069 0.000 2.542 29 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.235 29 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.235 29 G C -0.109 174.869 174.900 0.130 0.000 1.286 29 G CA 0.006 45.117 45.100 0.017 0.000 0.904 29 G HN 1.200 nan 8.290 nan 0.000 0.577 30 E N -0.454 119.808 120.200 0.104 0.000 2.373 30 E HA 0.545 4.893 4.350 -0.003 0.000 0.263 30 E C 0.589 177.230 176.600 0.068 0.000 1.073 30 E CA -0.395 56.088 56.400 0.139 0.000 0.894 30 E CB 1.584 31.359 29.700 0.125 0.000 1.008 30 E HN 1.525 nan 8.360 nan 0.000 0.420 31 V N -0.506 119.409 119.914 0.001 0.000 3.103 31 V HA 0.544 4.662 4.120 -0.003 0.000 0.318 31 V C -0.608 175.530 176.094 0.075 0.000 1.114 31 V CA -1.002 61.240 62.300 -0.098 0.000 1.020 31 V CB 1.310 32.860 31.823 -0.455 0.000 1.085 31 V HN 0.945 nan 8.190 nan 0.000 0.446 32 Q N 1.576 121.383 119.800 0.012 0.000 2.451 32 Q HA 0.819 5.157 4.340 -0.003 0.000 0.281 32 Q C -1.708 174.274 176.000 -0.031 0.000 1.099 32 Q CA -0.999 54.739 55.803 -0.109 0.000 0.806 32 Q CB 2.728 31.290 28.738 -0.293 0.000 1.419 32 Q HN 0.675 nan 8.270 nan 0.000 0.427 33 L N 2.168 123.341 121.223 -0.084 0.000 2.471 33 L HA 0.491 4.829 4.340 -0.003 0.000 0.263 33 L C -2.743 174.104 176.870 -0.039 0.000 0.985 33 L CA -1.708 53.142 54.840 0.017 0.000 0.868 33 L CB 1.707 43.824 42.059 0.097 0.000 1.203 33 L HN 0.555 nan 8.230 nan 0.000 0.429 34 P HA 0.252 nan 4.420 nan 0.000 0.271 34 P C -0.928 176.379 177.300 0.011 0.000 1.216 34 P CA -0.011 63.082 63.100 -0.013 0.000 0.771 34 P CB 0.751 32.441 31.700 -0.017 0.000 0.864 35 T N 3.703 118.228 114.554 -0.050 0.000 2.815 35 T HA 0.219 4.567 4.350 -0.003 0.000 0.289 35 T C 0.035 174.689 174.700 -0.078 0.000 1.000 35 T CA -0.807 61.252 62.100 -0.068 0.000 0.958 35 T CB 0.726 69.546 68.868 -0.079 0.000 0.944 35 T HN 0.183 nan 8.240 nan 0.000 0.442 36 K N 4.725 125.068 120.400 -0.095 0.000 2.383 36 K HA 0.123 4.441 4.320 -0.003 0.000 0.286 36 K C -1.397 175.145 176.600 -0.097 0.000 1.051 36 K CA -1.568 54.662 56.287 -0.096 0.000 0.974 36 K CB 1.093 33.529 32.500 -0.108 0.000 0.968 36 K HN 0.349 nan 8.250 nan 0.000 0.475 37 P HA -0.212 nan 4.420 nan 0.000 0.213 37 P C 0.220 177.482 177.300 -0.062 0.000 1.170 37 P CA 1.315 64.383 63.100 -0.053 0.000 0.902 37 P CB 0.122 31.806 31.700 -0.026 0.000 0.789 38 N N -0.326 118.348 118.700 -0.044 0.000 2.462 38 N HA 0.118 4.856 4.740 -0.003 0.000 0.242 38 N C -1.860 173.611 175.510 -0.065 0.000 1.010 38 N CA -2.035 51.002 53.050 -0.022 0.000 0.939 38 N CB 1.260 39.776 38.487 0.047 0.000 1.127 38 N HN -0.155 nan 8.380 nan 0.000 0.509 39 P HA -0.136 nan 4.420 nan 0.000 0.215 39 P C 1.290 178.516 177.300 -0.124 0.000 1.157 39 P CA 0.988 63.857 63.100 -0.385 0.000 0.874 39 P CB -0.027 30.856 31.700 -1.362 0.000 0.790 40 F N 0.818 120.696 119.950 -0.120 0.000 2.134 40 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 40 F C 2.363 178.221 175.800 0.097 0.000 1.097 40 F CA 1.587 59.652 58.000 0.108 0.000 1.264 40 F CB -0.963 38.143 39.000 0.176 0.000 1.001 40 F HN -0.149 nan 8.300 nan 0.000 0.479 41 Q N 0.592 120.332 119.800 -0.100 0.000 2.096 41 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 41 Q C 2.266 178.188 176.000 -0.130 0.000 0.982 41 Q CA 2.246 57.955 55.803 -0.156 0.000 0.850 41 Q CB -0.508 28.252 28.738 0.037 0.000 0.901 41 Q HN 0.500 nan 8.270 nan 0.000 0.422 42 S N 0.935 116.614 115.700 -0.036 0.000 2.370 42 S HA -0.114 4.354 4.470 -0.003 0.000 0.226 42 S C 2.076 176.715 174.600 0.065 0.000 1.033 42 S CA 1.092 59.320 58.200 0.047 0.000 1.011 42 S CB -0.252 63.057 63.200 0.183 0.000 0.852 42 S HN 0.352 nan 8.310 nan 0.000 0.457 43 L N 0.894 122.117 121.223 0.000 0.000 2.046 43 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 43 L C 2.328 179.122 176.870 -0.126 0.000 1.077 43 L CA 0.883 55.631 54.840 -0.154 0.000 0.747 43 L CB -0.549 41.367 42.059 -0.239 0.000 0.896 43 L HN 0.210 nan 8.230 nan 0.000 0.432 44 V N -1.339 118.448 119.914 -0.212 0.000 2.261 44 V HA -0.306 3.812 4.120 -0.003 0.000 0.246 44 V C 2.633 178.731 176.094 0.007 0.000 1.047 44 V CA 2.013 64.233 62.300 -0.135 0.000 1.015 44 V CB -0.450 31.210 31.823 -0.272 0.000 0.642 44 V HN 0.422 nan 8.190 nan 0.000 0.446 45 S N -0.216 115.478 115.700 -0.010 0.000 2.374 45 S HA -0.234 4.234 4.470 -0.003 0.000 0.227 45 S C 2.229 176.797 174.600 -0.054 0.000 1.037 45 S CA 2.135 60.276 58.200 -0.099 0.000 1.024 45 S CB -0.332 62.677 63.200 -0.319 0.000 0.861 45 S HN 0.655 nan 8.310 nan 0.000 0.456 46 S N 1.037 116.720 115.700 -0.028 0.000 2.368 46 S HA -0.013 4.455 4.470 -0.003 0.000 0.225 46 S C 1.719 176.343 174.600 0.041 0.000 1.030 46 S CA 1.420 59.624 58.200 0.006 0.000 0.999 46 S CB -0.404 62.808 63.200 0.020 0.000 0.844 46 S HN 0.518 nan 8.310 nan 0.000 0.459 47 I N 1.086 121.685 120.570 0.048 0.000 2.226 47 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 47 I C 2.104 178.292 176.117 0.118 0.000 1.100 47 I CA 0.800 62.166 61.300 0.110 0.000 1.374 47 I CB -0.361 37.726 38.000 0.144 0.000 1.057 47 I HN 0.121 nan 8.210 nan 0.000 0.413 48 V N 0.510 120.482 119.914 0.098 0.000 2.490 48 V HA -0.260 3.858 4.120 -0.003 0.000 0.250 48 V C 2.251 178.390 176.094 0.077 0.000 1.061 48 V CA 1.796 64.158 62.300 0.102 0.000 1.064 48 V CB -0.654 31.266 31.823 0.162 0.000 0.670 48 V HN 0.449 nan 8.190 nan 0.000 0.461 49 E N -0.392 119.841 120.200 0.055 0.000 2.152 49 E HA -0.120 4.228 4.350 -0.003 0.000 0.192 49 E C 0.887 177.527 176.600 0.066 0.000 0.983 49 E CA 0.051 56.476 56.400 0.042 0.000 0.818 49 E CB -0.066 29.645 29.700 0.018 0.000 0.758 49 E HN 0.680 nan 8.360 nan 0.000 0.467 50 Q N 0.927 120.784 119.800 0.095 0.000 2.398 50 Q HA -0.160 4.178 4.340 -0.003 0.000 0.329 50 Q C -0.208 175.836 176.000 0.073 0.000 1.079 50 Q CA 0.679 56.545 55.803 0.105 0.000 1.041 50 Q CB 0.189 29.009 28.738 0.136 0.000 1.084 50 Q HN 0.182 nan 8.270 nan 0.000 0.386 51 Q N -0.720 119.111 119.800 0.052 0.000 2.424 51 Q HA -0.236 4.102 4.340 -0.003 0.000 0.234 51 Q C -0.797 175.216 176.000 0.022 0.000 0.748 51 Q CA 0.623 56.444 55.803 0.030 0.000 1.286 51 Q CB -1.500 27.258 28.738 0.034 0.000 1.494 51 Q HN 0.557 nan 8.270 nan 0.000 0.683 52 L N 0.482 121.719 121.223 0.024 0.000 2.354 52 L HA 0.531 4.869 4.340 -0.003 0.000 0.264 52 L C 0.770 177.644 176.870 0.006 0.000 1.008 52 L CA -0.825 54.024 54.840 0.016 0.000 0.819 52 L CB 1.837 43.910 42.059 0.022 0.000 1.339 52 L HN 0.102 nan 8.230 nan 0.000 0.420 53 S N -0.123 115.577 115.700 -0.001 0.000 2.576 53 S HA 0.061 4.529 4.470 -0.003 0.000 0.272 53 S C 1.517 176.109 174.600 -0.015 0.000 1.352 53 S CA -0.323 57.871 58.200 -0.010 0.000 1.021 53 S CB 0.931 64.124 63.200 -0.012 0.000 0.887 53 S HN 0.519 nan 8.310 nan 0.000 0.542 54 I N -0.796 119.757 120.570 -0.028 0.000 2.248 54 I HA -0.132 4.036 4.170 -0.003 0.000 0.248 54 I C 2.327 178.428 176.117 -0.028 0.000 1.107 54 I CA 1.783 63.059 61.300 -0.040 0.000 1.373 54 I CB -1.991 35.974 38.000 -0.058 0.000 1.055 54 I HN 0.956 nan 8.210 nan 0.000 0.418 55 K N 1.374 121.762 120.400 -0.020 0.000 2.001 55 K HA -0.103 4.215 4.320 -0.003 0.000 0.208 55 K C 2.489 179.088 176.600 -0.000 0.000 1.048 55 K CA 1.636 57.916 56.287 -0.011 0.000 0.932 55 K CB -0.601 31.892 32.500 -0.011 0.000 0.715 55 K HN 0.557 nan 8.250 nan 0.000 0.437 56 A N 1.224 124.045 122.820 0.002 0.000 1.873 56 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 56 A C 2.364 179.961 177.584 0.021 0.000 1.193 56 A CA 2.308 54.351 52.037 0.010 0.000 0.629 56 A CB -1.063 17.942 19.000 0.009 0.000 0.826 56 A HN 0.513 nan 8.150 nan 0.000 0.447 57 A N -1.079 121.753 122.820 0.019 0.000 1.933 57 A HA -0.091 4.227 4.320 -0.003 0.000 0.218 57 A C 2.484 180.102 177.584 0.057 0.000 1.175 57 A CA 2.235 54.293 52.037 0.035 0.000 0.628 57 A CB -0.893 18.115 19.000 0.013 0.000 0.814 57 A HN 0.624 nan 8.150 nan 0.000 0.444 58 S N -0.446 115.272 115.700 0.031 0.000 2.383 58 S HA 0.004 4.472 4.470 -0.003 0.000 0.227 58 S C 2.179 176.825 174.600 0.076 0.000 1.026 58 S CA 1.451 59.678 58.200 0.046 0.000 0.981 58 S CB -0.473 62.732 63.200 0.008 0.000 0.818 58 S HN 0.804 nan 8.310 nan 0.000 0.472 59 A N 1.502 124.351 122.820 0.049 0.000 1.883 59 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 59 A C 2.127 179.741 177.584 0.050 0.000 1.186 59 A CA 1.666 53.727 52.037 0.041 0.000 0.624 59 A CB -0.806 18.208 19.000 0.024 0.000 0.822 59 A HN 0.630 nan 8.150 nan 0.000 0.444 60 I N -2.487 118.119 120.570 0.060 0.000 2.252 60 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 60 I C 2.465 178.619 176.117 0.062 0.000 1.102 60 I CA 1.567 62.898 61.300 0.051 0.000 1.385 60 I CB -0.385 37.647 38.000 0.054 0.000 1.064 60 I HN 0.506 nan 8.210 nan 0.000 0.414 61 Y N 1.764 122.059 120.300 -0.008 0.000 2.224 61 Y HA -0.172 4.376 4.550 -0.004 0.000 0.289 61 Y C 2.432 178.327 175.900 -0.008 0.000 1.146 61 Y CA 1.539 59.633 58.100 -0.010 0.000 1.182 61 Y CB -0.622 37.828 38.460 -0.017 0.000 0.983 61 Y HN 0.099 nan 8.280 nan 0.000 0.524 62 G N 0.064 108.938 108.800 0.124 0.000 2.469 62 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.220 62 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.220 62 G C 1.762 176.637 174.900 -0.042 0.000 1.136 62 G CA 0.973 46.101 45.100 0.047 0.000 0.759 62 G HN 0.366 nan 8.290 nan 0.000 0.562 63 R N -0.404 120.070 120.500 -0.044 0.000 2.119 63 R HA 0.072 4.410 4.340 -0.003 0.000 0.222 63 R C 2.640 178.881 176.300 -0.098 0.000 1.088 63 R CA 0.718 56.786 56.100 -0.054 0.000 0.984 63 R CB -0.246 30.036 30.300 -0.029 0.000 0.884 63 R HN 0.324 nan 8.270 nan 0.000 0.447 64 V N 1.478 121.290 119.914 -0.170 0.000 2.343 64 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 64 V C 2.038 177.994 176.094 -0.231 0.000 1.051 64 V CA 1.727 63.898 62.300 -0.215 0.000 1.036 64 V CB -0.442 31.194 31.823 -0.312 0.000 0.654 64 V HN 0.329 nan 8.190 nan 0.000 0.451 65 E N -0.007 120.009 120.200 -0.307 0.000 2.118 65 E HA -0.296 4.052 4.350 -0.003 0.000 0.195 65 E C 2.317 178.863 176.600 -0.091 0.000 0.992 65 E CA 1.541 57.824 56.400 -0.196 0.000 0.804 65 E CB -0.177 29.438 29.700 -0.142 0.000 0.741 65 E HN 0.699 nan 8.360 nan 0.000 0.458 66 Q N 0.450 120.205 119.800 -0.074 0.000 2.079 66 Q HA -0.120 4.218 4.340 -0.003 0.000 0.200 66 Q C 2.443 178.421 176.000 -0.036 0.000 0.974 66 Q CA 0.920 56.698 55.803 -0.041 0.000 0.840 66 Q CB -0.117 28.602 28.738 -0.031 0.000 0.898 66 Q HN 0.286 nan 8.270 nan 0.000 0.430 67 L N 0.381 121.576 121.223 -0.046 0.000 2.013 67 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 67 L C 2.380 179.236 176.870 -0.024 0.000 1.073 67 L CA 1.277 56.098 54.840 -0.033 0.000 0.753 67 L CB -0.762 41.275 42.059 -0.037 0.000 0.890 67 L HN 0.247 nan 8.230 nan 0.000 0.432 68 V N -2.876 117.019 119.914 -0.030 0.000 3.380 68 V HA 0.299 4.417 4.120 -0.003 0.000 0.268 68 V C 1.331 177.422 176.094 -0.004 0.000 1.168 68 V CA 0.565 62.859 62.300 -0.010 0.000 1.156 68 V CB -0.625 31.198 31.823 0.001 0.000 0.785 68 V HN 0.605 nan 8.190 nan 0.000 0.487 69 G N -1.305 107.488 108.800 -0.011 0.000 2.149 69 G HA2 0.296 4.254 3.960 -0.003 0.000 0.235 69 G HA3 0.296 4.254 3.960 -0.003 0.000 0.235 69 G C 0.746 175.647 174.900 0.002 0.000 1.018 69 G CA 0.067 45.164 45.100 -0.004 0.000 0.728 69 G HN 2.118 nan 8.290 nan 0.000 0.508 70 G N -1.308 107.492 108.800 -0.001 0.000 2.291 70 G HA2 0.584 4.542 3.960 -0.003 0.000 0.249 70 G HA3 0.584 4.542 3.960 -0.003 0.000 0.249 70 G C 0.293 175.205 174.900 0.019 0.000 1.340 70 G CA 0.894 46.001 45.100 0.011 0.000 1.017 70 G HN 2.068 nan 8.290 nan 0.000 0.470 71 A N -0.449 122.395 122.820 0.040 0.000 2.567 71 A HA 0.470 4.788 4.320 -0.003 0.000 0.240 71 A C 0.393 178.022 177.584 0.074 0.000 1.053 71 A CA 0.569 52.646 52.037 0.065 0.000 0.755 71 A CB 0.334 19.376 19.000 0.069 0.000 0.978 71 A HN 2.001 nan 8.150 nan 0.000 0.507 72 L N 2.394 123.673 121.223 0.093 0.000 2.325 72 L HA 0.317 4.655 4.340 -0.003 0.000 0.284 72 L C 0.626 177.616 176.870 0.200 0.000 1.089 72 L CA 0.847 55.764 54.840 0.129 0.000 0.836 72 L CB 0.065 42.178 42.059 0.091 0.000 1.184 72 L HN 0.866 nan 8.230 nan 0.000 0.444 73 E N 1.851 122.182 120.200 0.217 0.000 2.421 73 E HA 0.097 4.445 4.350 -0.003 0.000 0.209 73 E C -0.438 176.336 176.600 0.289 0.000 0.871 73 E CA -0.062 56.476 56.400 0.229 0.000 1.064 73 E CB 0.867 30.644 29.700 0.128 0.000 1.075 73 E HN 0.282 nan 8.360 nan 0.000 0.513 74 K N 0.746 121.263 120.400 0.195 0.000 2.464 74 K HA 0.262 4.580 4.320 -0.003 0.000 0.253 74 K C -2.655 173.787 176.600 -0.263 0.000 0.933 74 K CA -1.718 54.519 56.287 -0.084 0.000 0.801 74 K CB 1.401 33.876 32.500 -0.042 0.000 1.271 74 K HN -0.252 nan 8.250 nan 0.000 0.430 75 P HA -0.060 nan 4.420 nan 0.000 0.218 75 P C 1.455 178.664 177.300 -0.152 0.000 1.149 75 P CA 1.970 64.728 63.100 -0.570 0.000 0.817 75 P CB 0.169 31.502 31.700 -0.611 0.000 0.785 76 E N 0.631 120.754 120.200 -0.128 0.000 2.209 76 E HA -0.288 4.060 4.350 -0.003 0.000 0.196 76 E C 1.908 178.503 176.600 -0.008 0.000 0.993 76 E CA 1.448 57.818 56.400 -0.051 0.000 0.819 76 E CB -1.670 28.004 29.700 -0.044 0.000 0.745 76 E HN 0.481 nan 8.360 nan 0.000 0.477 77 Q N -0.815 118.992 119.800 0.012 0.000 2.226 77 Q HA 0.036 4.374 4.340 -0.003 0.000 0.204 77 Q C 2.309 178.340 176.000 0.051 0.000 0.975 77 Q CA 1.197 57.024 55.803 0.040 0.000 0.866 77 Q CB -0.076 28.704 28.738 0.069 0.000 0.915 77 Q HN 0.541 nan 8.270 nan 0.000 0.440 78 L N -1.160 120.107 121.223 0.073 0.000 2.446 78 L HA -0.093 4.245 4.340 -0.003 0.000 0.219 78 L C 2.399 179.299 176.870 0.050 0.000 1.116 78 L CA 0.117 55.004 54.840 0.077 0.000 0.844 78 L CB -0.404 41.737 42.059 0.136 0.000 0.970 78 L HN 0.235 nan 8.230 nan 0.000 0.457 79 Y N 1.186 121.507 120.300 0.035 0.000 2.128 79 Y HA -0.344 4.204 4.550 -0.003 0.000 0.284 79 Y C 2.846 178.758 175.900 0.020 0.000 1.154 79 Y CA 1.919 60.033 58.100 0.024 0.000 1.149 79 Y CB -0.575 37.892 38.460 0.012 0.000 0.976 79 Y HN 0.430 nan 8.280 nan 0.000 0.505 80 R N -0.100 120.410 120.500 0.017 0.000 2.316 80 R HA 0.224 4.562 4.340 -0.003 0.000 0.202 80 R C 0.794 177.100 176.300 0.011 0.000 1.029 80 R CA 1.108 57.216 56.100 0.012 0.000 1.018 80 R CB -1.508 28.797 30.300 0.010 0.000 0.888 80 R HN 0.422 nan 8.270 nan 0.000 0.471 81 V N 2.159 122.083 119.914 0.015 0.000 2.370 81 V HA 0.338 4.456 4.120 -0.003 0.000 0.283 81 V C 0.474 176.575 176.094 0.012 0.000 1.023 81 V CA -0.734 61.573 62.300 0.011 0.000 0.857 81 V CB 1.401 33.230 31.823 0.010 0.000 0.985 81 V HN 0.586 nan 8.190 nan 0.000 0.443 82 S N 2.387 118.091 115.700 0.007 0.000 2.600 82 S HA 0.156 4.624 4.470 -0.003 0.000 0.265 82 S C 0.722 175.325 174.600 0.004 0.000 1.325 82 S CA -0.433 57.771 58.200 0.006 0.000 1.002 82 S CB 0.961 64.163 63.200 0.003 0.000 0.921 82 S HN 0.662 nan 8.310 nan 0.000 0.554 83 D N 1.667 122.070 120.400 0.004 0.000 2.123 83 D HA -0.022 4.616 4.640 -0.003 0.000 0.196 83 D C 2.463 178.760 176.300 -0.006 0.000 0.992 83 D CA 2.072 56.071 54.000 -0.001 0.000 0.833 83 D CB -0.947 39.852 40.800 -0.002 0.000 0.954 83 D HN 0.899 nan 8.370 nan 0.000 0.455 84 E N 0.898 121.095 120.200 -0.005 0.000 2.118 84 E HA -0.098 4.250 4.350 -0.003 0.000 0.195 84 E C 2.113 178.709 176.600 -0.007 0.000 0.992 84 E CA 1.713 58.109 56.400 -0.006 0.000 0.804 84 E CB -0.916 28.781 29.700 -0.005 0.000 0.741 84 E HN 0.345 nan 8.360 nan 0.000 0.458 85 A N 0.440 123.256 122.820 -0.006 0.000 1.858 85 A HA 0.007 4.325 4.320 -0.003 0.000 0.216 85 A C 2.545 180.122 177.584 -0.012 0.000 1.190 85 A CA 1.546 53.578 52.037 -0.008 0.000 0.617 85 A CB -0.482 18.514 19.000 -0.007 0.000 0.827 85 A HN 0.474 nan 8.150 nan 0.000 0.443 86 L N -1.075 120.141 121.223 -0.011 0.000 2.042 86 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 86 L C 2.922 179.783 176.870 -0.014 0.000 1.076 86 L CA 1.517 56.349 54.840 -0.014 0.000 0.749 86 L CB -0.455 41.598 42.059 -0.010 0.000 0.893 86 L HN 0.383 nan 8.230 nan 0.000 0.432 87 R N -0.484 120.008 120.500 -0.014 0.000 2.092 87 R HA -0.161 4.177 4.340 -0.003 0.000 0.231 87 R C 2.257 178.550 176.300 -0.011 0.000 1.119 87 R CA 1.185 57.276 56.100 -0.014 0.000 0.970 87 R CB -0.251 30.040 30.300 -0.015 0.000 0.864 87 R HN 0.506 nan 8.270 nan 0.000 0.440 88 Q N -0.192 119.602 119.800 -0.010 0.000 2.226 88 Q HA -0.075 4.263 4.340 -0.003 0.000 0.204 88 Q C 1.893 177.887 176.000 -0.009 0.000 0.975 88 Q CA 1.313 57.111 55.803 -0.009 0.000 0.866 88 Q CB 0.020 28.753 28.738 -0.009 0.000 0.915 88 Q HN 0.327 nan 8.270 nan 0.000 0.440 89 A N -0.225 122.588 122.820 -0.012 0.000 2.168 89 A HA 0.158 4.476 4.320 -0.003 0.000 0.215 89 A C 1.538 179.118 177.584 -0.008 0.000 1.152 89 A CA 1.107 53.136 52.037 -0.014 0.000 0.716 89 A CB -0.177 18.809 19.000 -0.024 0.000 0.794 89 A HN 0.483 nan 8.150 nan 0.000 0.465 90 G N -2.151 106.645 108.800 -0.006 0.000 2.163 90 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.213 90 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.213 90 G C 0.091 174.991 174.900 0.000 0.000 0.991 90 G CA -0.050 45.049 45.100 -0.001 0.000 0.653 90 G HN 0.745 nan 8.290 nan 0.000 0.518 91 V N 2.570 122.482 119.914 -0.004 0.000 2.508 91 V HA 0.529 4.647 4.120 -0.003 0.000 0.281 91 V C 1.386 177.470 176.094 -0.017 0.000 1.041 91 V CA 0.183 62.481 62.300 -0.003 0.000 1.016 91 V CB 1.232 33.053 31.823 -0.005 0.000 0.984 91 V HN 0.978 nan 8.190 nan 0.000 0.478 92 S N 4.412 120.098 115.700 -0.022 0.000 2.589 92 S HA 0.145 4.613 4.470 -0.003 0.000 0.265 92 S C 1.158 175.714 174.600 -0.073 0.000 1.342 92 S CA -0.074 58.101 58.200 -0.041 0.000 1.005 92 S CB 0.700 63.878 63.200 -0.036 0.000 0.909 92 S HN 0.773 nan 8.310 nan 0.000 0.555 93 K N 0.875 121.229 120.400 -0.076 0.000 2.057 93 K HA -0.107 4.211 4.320 -0.003 0.000 0.207 93 K C 2.370 178.863 176.600 -0.179 0.000 1.049 93 K CA 1.017 57.247 56.287 -0.096 0.000 0.931 93 K CB -0.159 32.299 32.500 -0.070 0.000 0.714 93 K HN 0.603 nan 8.250 nan 0.000 0.440 94 R N 0.680 121.041 120.500 -0.231 0.000 2.073 94 R HA -0.103 4.235 4.340 -0.003 0.000 0.234 94 R C 2.249 178.061 176.300 -0.812 0.000 1.134 94 R CA 1.537 57.351 56.100 -0.478 0.000 0.952 94 R CB -0.165 29.917 30.300 -0.364 0.000 0.850 94 R HN 0.212 nan 8.270 nan 0.000 0.433 95 K N 0.357 120.493 120.400 -0.441 0.000 2.147 95 K HA -0.092 4.226 4.320 -0.003 0.000 0.205 95 K C 2.092 178.593 176.600 -0.165 0.000 1.049 95 K CA 1.093 57.223 56.287 -0.261 0.000 0.936 95 K CB -0.133 32.348 32.500 -0.031 0.000 0.722 95 K HN 0.158 nan 8.250 nan 0.000 0.446 96 I N 1.047 121.529 120.570 -0.148 0.000 2.226 96 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 96 I C 2.609 178.694 176.117 -0.054 0.000 1.100 96 I CA 1.262 62.522 61.300 -0.066 0.000 1.374 96 I CB -0.199 37.770 38.000 -0.052 0.000 1.057 96 I HN 0.262 nan 8.210 nan 0.000 0.413 97 E N 0.588 120.701 120.200 -0.144 0.000 2.085 97 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 97 E C 2.270 178.918 176.600 0.081 0.000 0.994 97 E CA 1.609 57.967 56.400 -0.070 0.000 0.801 97 E CB -0.071 29.544 29.700 -0.141 0.000 0.743 97 E HN 0.438 nan 8.360 nan 0.000 0.453 98 Y N 0.539 120.867 120.300 0.047 0.000 2.181 98 Y HA -0.146 4.402 4.550 -0.004 0.000 0.288 98 Y C 2.276 178.233 175.900 0.094 0.000 1.146 98 Y CA 0.713 58.852 58.100 0.064 0.000 1.164 98 Y CB -0.740 37.742 38.460 0.037 0.000 0.982 98 Y HN 0.104 nan 8.280 nan 0.000 0.515 99 I N -0.368 120.331 120.570 0.216 0.000 2.179 99 I HA -0.297 3.871 4.170 -0.003 0.000 0.242 99 I C 2.454 178.686 176.117 0.192 0.000 1.088 99 I CA 1.109 62.509 61.300 0.166 0.000 1.357 99 I CB -0.277 37.788 38.000 0.108 0.000 1.051 99 I HN 0.051 nan 8.210 nan 0.000 0.409 100 R N -0.156 120.445 120.500 0.169 0.000 2.091 100 R HA -0.212 4.126 4.340 -0.003 0.000 0.238 100 R C 2.195 178.634 176.300 0.231 0.000 1.136 100 R CA 1.485 57.689 56.100 0.173 0.000 0.959 100 R CB -1.372 29.009 30.300 0.134 0.000 0.856 100 R HN 0.567 nan 8.270 nan 0.000 0.437 101 H N 0.148 119.303 119.070 0.141 0.000 2.423 101 H HA -0.014 4.540 4.556 -0.003 0.000 0.297 101 H C 1.873 177.293 175.328 0.154 0.000 1.075 101 H CA 1.250 57.391 56.048 0.155 0.000 1.342 101 H CB 0.525 30.365 29.762 0.129 0.000 1.395 101 H HN -0.085 nan 8.280 nan 0.000 0.530 102 V N 0.082 120.094 119.914 0.162 0.000 2.343 102 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 102 V C 2.866 179.093 176.094 0.223 0.000 1.051 102 V CA 1.539 63.921 62.300 0.137 0.000 1.036 102 V CB -0.684 31.247 31.823 0.179 0.000 0.654 102 V HN 0.596 nan 8.190 nan 0.000 0.451 103 C N -0.280 119.173 119.300 0.255 0.000 2.413 103 C HA -0.203 4.255 4.460 -0.003 0.000 0.277 103 C C 2.778 177.815 174.990 0.078 0.000 1.228 103 C CA 1.487 60.609 59.018 0.174 0.000 1.731 103 C CB -0.968 26.866 27.740 0.156 0.000 2.042 103 C HN 0.713 nan 8.230 nan 0.000 0.468 104 E N -0.156 120.094 120.200 0.083 0.000 2.070 104 E HA -0.273 4.075 4.350 -0.003 0.000 0.197 104 E C 1.940 178.530 176.600 -0.017 0.000 1.004 104 E CA 1.530 57.947 56.400 0.028 0.000 0.805 104 E CB -0.333 29.395 29.700 0.047 0.000 0.744 104 E HN 0.753 nan 8.360 nan 0.000 0.451 105 H N -0.735 118.249 119.070 -0.143 0.000 2.395 105 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 105 H C 2.295 177.551 175.328 -0.120 0.000 1.070 105 H CA 1.268 57.221 56.048 -0.159 0.000 1.356 105 H CB 0.408 30.049 29.762 -0.201 0.000 1.401 105 H HN 0.130 nan 8.280 nan 0.000 0.524 106 V N 1.028 120.969 119.914 0.044 0.000 2.307 106 V HA -0.184 3.934 4.120 -0.003 0.000 0.245 106 V C 1.956 178.013 176.094 -0.062 0.000 1.045 106 V CA 1.678 63.967 62.300 -0.020 0.000 1.024 106 V CB -0.278 31.564 31.823 0.032 0.000 0.651 106 V HN 0.414 nan 8.190 nan 0.000 0.449 107 E N 0.446 120.607 120.200 -0.064 0.000 2.285 107 E HA -0.098 4.250 4.350 -0.003 0.000 0.194 107 E C 2.217 178.778 176.600 -0.065 0.000 0.997 107 E CA 1.131 57.489 56.400 -0.069 0.000 0.845 107 E CB -0.063 29.597 29.700 -0.066 0.000 0.782 107 E HN 0.730 nan 8.360 nan 0.000 0.491 108 S N -0.842 114.810 115.700 -0.079 0.000 2.496 108 S HA 0.104 4.572 4.470 -0.003 0.000 0.224 108 S C 1.706 176.250 174.600 -0.093 0.000 0.996 108 S CA 0.513 58.658 58.200 -0.091 0.000 0.927 108 S CB 0.422 63.541 63.200 -0.136 0.000 0.774 108 S HN 0.328 nan 8.310 nan 0.000 0.524 109 G N 1.485 110.230 108.800 -0.093 0.000 2.175 109 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.244 109 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.244 109 G C 0.920 175.757 174.900 -0.105 0.000 0.982 109 G CA 0.337 45.384 45.100 -0.088 0.000 0.641 109 G HN 0.484 nan 8.290 nan 0.000 0.527 110 R N -0.929 119.491 120.500 -0.133 0.000 2.083 110 R HA 0.020 4.358 4.340 -0.003 0.000 0.237 110 R C 1.170 177.409 176.300 -0.103 0.000 1.137 110 R CA 1.532 57.551 56.100 -0.134 0.000 0.951 110 R CB -0.146 30.004 30.300 -0.250 0.000 0.851 110 R HN 0.424 nan 8.270 nan 0.000 0.434 111 L N 1.913 123.059 121.223 -0.129 0.000 2.321 111 L HA 0.193 4.531 4.340 -0.003 0.000 0.272 111 L C -1.332 175.292 176.870 -0.410 0.000 1.050 111 L CA -0.392 54.298 54.840 -0.250 0.000 0.893 111 L CB 1.014 42.922 42.059 -0.252 0.000 1.272 111 L HN -0.074 nan 8.230 nan 0.000 0.435 112 D N 2.468 122.692 120.400 -0.294 0.000 2.373 112 D HA 0.160 4.798 4.640 -0.003 0.000 0.227 112 D C 0.690 176.888 176.300 -0.170 0.000 1.091 112 D CA -0.196 53.677 54.000 -0.211 0.000 0.840 112 D CB 0.561 41.313 40.800 -0.081 0.000 1.060 112 D HN 0.351 nan 8.370 nan 0.000 0.502 113 F N 1.656 121.656 119.950 0.082 0.000 2.293 113 F HA -0.065 4.460 4.527 -0.003 0.000 0.300 113 F C 2.412 178.254 175.800 0.069 0.000 1.086 113 F CA 0.779 58.838 58.000 0.099 0.000 1.375 113 F CB -0.507 38.572 39.000 0.130 0.000 1.045 113 F HN 0.376 nan 8.300 nan 0.000 0.516 114 T N -0.599 114.075 114.554 0.199 0.000 2.770 114 T HA -0.143 4.205 4.350 -0.003 0.000 0.263 114 T C 2.360 177.112 174.700 0.087 0.000 1.039 114 T CA 1.631 63.806 62.100 0.125 0.000 1.142 114 T CB -0.665 68.257 68.868 0.089 0.000 0.868 114 T HN 0.422 nan 8.240 nan 0.000 0.435 115 E N 1.619 121.855 120.200 0.059 0.000 2.085 115 E HA -0.090 4.258 4.350 -0.003 0.000 0.194 115 E C 2.132 178.763 176.600 0.051 0.000 0.994 115 E CA 1.275 57.698 56.400 0.039 0.000 0.801 115 E CB -1.207 28.502 29.700 0.014 0.000 0.743 115 E HN 0.582 nan 8.360 nan 0.000 0.453 116 L N 0.294 121.560 121.223 0.072 0.000 2.083 116 L HA 0.028 4.366 4.340 -0.003 0.000 0.209 116 L C 2.369 179.298 176.870 0.100 0.000 1.083 116 L CA 0.990 55.886 54.840 0.095 0.000 0.752 116 L CB -0.792 41.355 42.059 0.146 0.000 0.899 116 L HN 0.533 nan 8.230 nan 0.000 0.433 117 E N 0.784 121.049 120.200 0.109 0.000 1.939 117 E HA 0.373 4.721 4.350 -0.003 0.000 0.259 117 E C 0.917 177.552 176.600 0.059 0.000 1.259 117 E CA 0.572 57.020 56.400 0.079 0.000 0.971 117 E CB -0.549 29.196 29.700 0.076 0.000 1.055 117 E HN 0.511 nan 8.360 nan 0.000 0.420 118 G N 0.115 108.945 108.800 0.050 0.000 3.345 118 G HA2 0.273 4.231 3.960 -0.003 0.000 0.199 118 G HA3 0.273 4.231 3.960 -0.003 0.000 0.199 118 G C 0.851 175.771 174.900 0.032 0.000 1.057 118 G CA 0.113 45.236 45.100 0.038 0.000 0.865 118 G HN 1.627 nan 8.290 nan 0.000 0.449 119 A N 1.008 123.850 122.820 0.038 0.000 2.351 119 A HA 0.714 5.032 4.320 -0.003 0.000 0.257 119 A C 0.673 178.274 177.584 0.028 0.000 1.087 119 A CA 1.309 53.365 52.037 0.031 0.000 0.798 119 A CB -0.095 18.926 19.000 0.036 0.000 1.033 119 A HN 1.806 nan 8.150 nan 0.000 0.488 120 E N 0.130 120.342 120.200 0.020 0.000 2.415 120 E HA 0.397 4.745 4.350 -0.003 0.000 0.262 120 E C 1.329 177.943 176.600 0.023 0.000 1.038 120 E CA 0.262 56.671 56.400 0.015 0.000 0.921 120 E CB 0.025 29.729 29.700 0.007 0.000 0.950 120 E HN 1.768 nan 8.360 nan 0.000 0.438 121 A N 1.689 124.522 122.820 0.021 0.000 1.903 121 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 121 A C 2.500 180.104 177.584 0.034 0.000 1.191 121 A CA 2.957 55.012 52.037 0.030 0.000 0.638 121 A CB -1.176 17.837 19.000 0.022 0.000 0.823 121 A HN 1.095 nan 8.150 nan 0.000 0.451 122 T N -1.225 113.343 114.554 0.024 0.000 2.680 122 T HA -0.211 4.137 4.350 -0.003 0.000 0.268 122 T C 1.873 176.590 174.700 0.028 0.000 1.033 122 T CA 2.782 64.896 62.100 0.023 0.000 1.152 122 T CB -0.591 68.286 68.868 0.014 0.000 0.859 122 T HN 0.548 nan 8.240 nan 0.000 0.452 123 T N 1.005 115.575 114.554 0.028 0.000 2.809 123 T HA 0.032 4.380 4.350 -0.003 0.000 0.260 123 T C 2.052 176.775 174.700 0.040 0.000 1.039 123 T CA 1.135 63.252 62.100 0.029 0.000 1.141 123 T CB -0.480 68.403 68.868 0.025 0.000 0.869 123 T HN 0.262 nan 8.240 nan 0.000 0.437 124 V N 1.768 121.714 119.914 0.053 0.000 2.252 124 V HA -0.229 3.889 4.120 -0.003 0.000 0.249 124 V C 2.761 178.902 176.094 0.077 0.000 1.056 124 V CA 1.640 63.987 62.300 0.079 0.000 1.022 124 V CB -0.940 30.946 31.823 0.105 0.000 0.641 124 V HN 0.392 nan 8.190 nan 0.000 0.445 125 I N -0.429 120.182 120.570 0.067 0.000 2.208 125 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 125 I C 2.434 178.576 176.117 0.042 0.000 1.097 125 I CA 1.648 62.984 61.300 0.059 0.000 1.363 125 I CB -1.285 36.747 38.000 0.054 0.000 1.051 125 I HN 0.563 nan 8.210 nan 0.000 0.413 126 E N 0.053 120.275 120.200 0.038 0.000 2.038 126 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 126 E C 2.394 179.012 176.600 0.031 0.000 1.000 126 E CA 1.303 57.723 56.400 0.032 0.000 0.803 126 E CB -0.212 29.506 29.700 0.030 0.000 0.750 126 E HN 0.455 nan 8.360 nan 0.000 0.448 127 K N 0.526 120.945 120.400 0.030 0.000 2.057 127 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 127 K C 2.271 178.872 176.600 0.001 0.000 1.049 127 K CA 0.987 57.290 56.287 0.025 0.000 0.931 127 K CB -0.420 32.086 32.500 0.010 0.000 0.714 127 K HN 0.212 nan 8.250 nan 0.000 0.440 128 L N 1.025 122.246 121.223 -0.003 0.000 2.056 128 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 128 L C 2.534 179.358 176.870 -0.076 0.000 1.078 128 L CA 1.742 56.550 54.840 -0.054 0.000 0.749 128 L CB -0.964 41.084 42.059 -0.019 0.000 0.901 128 L HN 0.288 nan 8.230 nan 0.000 0.433 129 T N -2.935 111.602 114.554 -0.028 0.000 3.055 129 T HA 0.048 4.396 4.350 -0.003 0.000 0.265 129 T C 1.898 176.587 174.700 -0.018 0.000 1.111 129 T CA 0.591 62.676 62.100 -0.025 0.000 1.118 129 T CB -0.195 68.677 68.868 0.007 0.000 0.909 129 T HN 0.275 nan 8.240 nan 0.000 0.501 130 A N 1.545 124.365 122.820 -0.001 0.000 2.084 130 A HA 0.126 4.444 4.320 -0.003 0.000 0.221 130 A C 1.123 178.715 177.584 0.013 0.000 1.161 130 A CA 0.635 52.703 52.037 0.052 0.000 0.653 130 A CB -0.917 18.168 19.000 0.141 0.000 0.802 130 A HN 0.685 nan 8.150 nan 0.000 0.457 131 I N 0.575 121.046 120.570 -0.165 0.000 2.416 131 I HA 0.076 4.244 4.170 -0.003 0.000 0.288 131 I C 0.306 176.439 176.117 0.027 0.000 1.051 131 I CA -0.400 60.821 61.300 -0.132 0.000 1.375 131 I CB 0.943 38.759 38.000 -0.307 0.000 1.407 131 I HN 0.104 nan 8.210 nan 0.000 0.516 132 K N 4.422 124.902 120.400 0.133 0.000 2.524 132 K HA 0.081 4.399 4.320 -0.003 0.000 0.279 132 K C 1.198 177.597 176.600 -0.335 0.000 0.993 132 K CA 1.164 57.396 56.287 -0.092 0.000 1.030 132 K CB 0.192 32.645 32.500 -0.078 0.000 0.891 132 K HN 0.981 nan 8.250 nan 0.000 0.488 133 G N 2.284 110.606 108.800 -0.795 0.000 2.320 133 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.242 133 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.242 133 G C 0.119 174.695 174.900 -0.540 0.000 1.033 133 G CA -0.180 44.070 45.100 -1.417 0.000 0.620 133 G HN 0.490 nan 8.290 nan 0.000 0.517 134 I N 3.008 123.401 120.570 -0.295 0.000 2.291 134 I HA 0.519 4.687 4.170 -0.003 0.000 0.292 134 I C 1.256 177.325 176.117 -0.080 0.000 1.064 134 I CA -0.029 61.181 61.300 -0.150 0.000 1.269 134 I CB 0.078 37.993 38.000 -0.141 0.000 1.418 134 I HN 0.214 nan 8.210 nan 0.000 0.485 135 G N 4.114 112.907 108.800 -0.011 0.000 2.511 135 G HA2 0.264 4.222 3.960 -0.003 0.000 0.316 135 G HA3 0.264 4.222 3.960 -0.003 0.000 0.316 135 G C 0.579 175.532 174.900 0.090 0.000 1.210 135 G CA -0.237 44.891 45.100 0.048 0.000 0.969 135 G HN 0.579 nan 8.290 nan 0.000 0.492 136 Q N -0.591 119.273 119.800 0.107 0.000 2.047 136 Q HA -0.250 4.088 4.340 -0.003 0.000 0.211 136 Q C 2.099 178.202 176.000 0.172 0.000 1.005 136 Q CA 3.037 58.914 55.803 0.123 0.000 0.866 136 Q CB -0.519 28.294 28.738 0.125 0.000 0.938 136 Q HN 0.713 nan 8.270 nan 0.000 0.414 137 W N 0.466 121.805 121.300 0.065 0.000 2.335 137 W HA -0.199 4.458 4.660 -0.004 0.000 0.311 137 W C 2.055 178.643 176.519 0.116 0.000 1.213 137 W CA 2.545 59.949 57.345 0.098 0.000 1.274 137 W CB -0.742 28.773 29.460 0.092 0.000 1.148 137 W HN 0.188 nan 8.180 nan 0.000 0.498 138 T N 0.648 115.264 114.554 0.102 0.000 2.708 138 T HA -0.216 4.132 4.350 -0.003 0.000 0.266 138 T C 1.978 176.626 174.700 -0.087 0.000 1.037 138 T CA 2.168 64.214 62.100 -0.090 0.000 1.146 138 T CB -1.099 67.801 68.868 0.055 0.000 0.865 138 T HN 0.266 nan 8.240 nan 0.000 0.435 139 A N 1.516 124.333 122.820 -0.005 0.000 1.902 139 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 139 A C 1.377 179.008 177.584 0.080 0.000 1.181 139 A CA 1.009 53.080 52.037 0.056 0.000 0.623 139 A CB -0.407 18.625 19.000 0.054 0.000 0.818 139 A HN 0.571 nan 8.150 nan 0.000 0.443 146 S N -0.699 114.834 115.700 -0.279 0.000 3.171 146 S HA 0.208 4.676 4.470 -0.003 0.000 0.258 146 S C 1.068 175.375 174.600 -0.487 0.000 1.083 146 S CA 0.193 58.123 58.200 -0.451 0.000 0.801 146 S CB -0.209 62.533 63.200 -0.763 0.000 0.831 146 S HN 0.004 nan 8.310 nan 0.000 0.462 147 L N 2.724 123.620 121.223 -0.545 0.000 2.591 147 L HA 0.472 4.810 4.340 -0.003 0.000 0.228 147 L C 1.686 178.457 176.870 -0.165 0.000 1.133 147 L CA 0.959 55.620 54.840 -0.297 0.000 0.880 147 L CB -0.604 41.332 42.059 -0.205 0.000 1.033 147 L HN 0.590 nan 8.230 nan 0.000 0.450 148 G N 0.162 108.858 108.800 -0.173 0.000 2.321 148 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.287 148 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.287 148 G C 0.423 175.289 174.900 -0.055 0.000 1.018 148 G CA -0.009 45.029 45.100 -0.103 0.000 0.855 148 G HN 0.198 nan 8.290 nan 0.000 0.507 149 R N -0.368 120.087 120.500 -0.075 0.000 2.298 149 R HA 0.348 4.686 4.340 -0.003 0.000 0.310 149 R C 1.483 177.769 176.300 -0.023 0.000 1.068 149 R CA -0.546 55.538 56.100 -0.026 0.000 0.957 149 R CB 0.624 30.911 30.300 -0.023 0.000 1.003 149 R HN 0.324 nan 8.270 nan 0.000 0.454 150 L N 1.871 123.115 121.223 0.035 0.000 2.592 150 L HA 0.026 4.364 4.340 -0.003 0.000 0.227 150 L C 0.523 177.430 176.870 0.062 0.000 1.127 150 L CA 0.409 55.280 54.840 0.052 0.000 0.884 150 L CB -0.038 42.120 42.059 0.165 0.000 1.065 150 L HN 0.506 nan 8.230 nan 0.000 0.457 151 D N -0.002 120.416 120.400 0.030 0.000 3.035 151 D HA 0.197 4.835 4.640 -0.003 0.000 0.290 151 D C -0.229 176.080 176.300 0.016 0.000 1.360 151 D CA -0.111 53.897 54.000 0.013 0.000 0.862 151 D CB 0.331 41.120 40.800 -0.018 0.000 1.078 151 D HN -0.135 nan 8.370 nan 0.000 0.487 152 V N 0.631 120.556 119.914 0.019 0.000 2.540 152 V HA 0.458 4.576 4.120 -0.003 0.000 0.302 152 V C -0.784 175.334 176.094 0.040 0.000 1.035 152 V CA -0.985 61.327 62.300 0.020 0.000 0.873 152 V CB 2.148 33.967 31.823 -0.006 0.000 0.992 152 V HN 0.240 nan 8.190 nan 0.000 0.428 153 L N 4.063 125.319 121.223 0.054 0.000 2.427 153 L HA 0.533 4.871 4.340 -0.003 0.000 0.264 153 L C 0.124 177.039 176.870 0.076 0.000 0.989 153 L CA 0.264 55.149 54.840 0.075 0.000 0.865 153 L CB 1.849 43.964 42.059 0.094 0.000 1.209 153 L HN 0.638 nan 8.230 nan 0.000 0.430 154 S N 3.405 119.157 115.700 0.086 0.000 2.701 154 S HA 0.155 4.623 4.470 -0.003 0.000 0.317 154 S C 1.364 176.059 174.600 0.158 0.000 1.149 154 S CA -0.397 57.895 58.200 0.153 0.000 1.052 154 S CB 0.277 63.625 63.200 0.246 0.000 1.257 154 S HN 0.555 nan 8.310 nan 0.000 0.532 155 V N 5.209 125.199 119.914 0.126 0.000 2.568 155 V HA -0.109 4.009 4.120 -0.003 0.000 0.253 155 V C 2.358 178.526 176.094 0.123 0.000 1.072 155 V CA 2.279 64.641 62.300 0.103 0.000 1.084 155 V CB -0.802 31.065 31.823 0.073 0.000 0.676 155 V HN 0.876 nan 8.190 nan 0.000 0.469 156 G N -0.933 107.971 108.800 0.174 0.000 2.985 156 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.209 156 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.209 156 G C 0.295 175.287 174.900 0.154 0.000 1.165 156 G CA -0.014 45.177 45.100 0.152 0.000 0.776 156 G HN 0.544 nan 8.290 nan 0.000 0.541 157 D N 0.201 120.758 120.400 0.263 0.000 2.346 157 D HA 0.220 4.858 4.640 -0.003 0.000 0.260 157 D C 1.579 177.981 176.300 0.170 0.000 1.252 157 D CA -0.311 53.870 54.000 0.302 0.000 0.895 157 D CB 1.348 42.464 40.800 0.526 0.000 1.097 157 D HN -0.125 nan 8.370 nan 0.000 0.489 158 V N 4.085 124.058 119.914 0.098 0.000 2.688 158 V HA -0.158 3.960 4.120 -0.003 0.000 0.256 158 V C 2.193 178.368 176.094 0.136 0.000 1.084 158 V CA 2.097 64.445 62.300 0.081 0.000 1.103 158 V CB -0.652 31.186 31.823 0.026 0.000 0.688 158 V HN 0.798 nan 8.190 nan 0.000 0.480 159 G N -0.198 108.750 108.800 0.246 0.000 2.424 159 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.214 159 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.214 159 G C 1.519 176.496 174.900 0.129 0.000 1.202 159 G CA 0.689 45.985 45.100 0.325 0.000 0.793 159 G HN 0.458 nan 8.290 nan 0.000 0.534 160 L N 0.111 121.312 121.223 -0.036 0.000 2.081 160 L HA -0.187 4.151 4.340 -0.003 0.000 0.212 160 L C 3.139 180.004 176.870 -0.008 0.000 1.080 160 L CA 1.346 56.065 54.840 -0.201 0.000 0.754 160 L CB -0.470 41.431 42.059 -0.262 0.000 0.893 160 L HN 0.288 nan 8.230 nan 0.000 0.433 161 Q N -0.457 119.375 119.800 0.054 0.000 2.050 161 Q HA -0.250 4.088 4.340 -0.003 0.000 0.202 161 Q C 2.346 178.400 176.000 0.089 0.000 0.980 161 Q CA 1.588 57.437 55.803 0.078 0.000 0.840 161 Q CB -0.172 28.610 28.738 0.074 0.000 0.898 161 Q HN 0.372 nan 8.270 nan 0.000 0.424 162 R N 0.097 120.650 120.500 0.089 0.000 2.091 162 R HA -0.146 4.192 4.340 -0.003 0.000 0.238 162 R C 2.169 178.535 176.300 0.110 0.000 1.136 162 R CA 1.627 57.787 56.100 0.100 0.000 0.959 162 R CB -0.465 29.891 30.300 0.094 0.000 0.856 162 R HN 0.318 nan 8.270 nan 0.000 0.437 163 G N -0.359 108.479 108.800 0.065 0.000 2.408 163 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 163 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 163 G C 1.501 176.470 174.900 0.116 0.000 1.150 163 G CA 0.612 45.729 45.100 0.029 0.000 0.776 163 G HN 0.478 nan 8.290 nan 0.000 0.542 164 A N 1.104 124.016 122.820 0.152 0.000 1.877 164 A HA -0.023 4.295 4.320 -0.003 0.000 0.216 164 A C 2.286 180.007 177.584 0.230 0.000 1.186 164 A CA 2.044 54.239 52.037 0.263 0.000 0.620 164 A CB -0.424 18.714 19.000 0.230 0.000 0.822 164 A HN 0.355 nan 8.150 nan 0.000 0.443 165 K N -1.890 118.612 120.400 0.169 0.000 2.113 165 K HA -0.232 4.086 4.320 -0.003 0.000 0.208 165 K C 1.770 178.444 176.600 0.123 0.000 1.047 165 K CA 1.761 58.127 56.287 0.132 0.000 0.928 165 K CB -0.278 32.292 32.500 0.117 0.000 0.716 165 K HN 0.737 nan 8.250 nan 0.000 0.446 166 W N 0.738 122.008 121.300 -0.051 0.000 2.379 166 W HA -0.137 4.521 4.660 -0.003 0.000 0.307 166 W C 1.711 178.107 176.519 -0.204 0.000 1.200 166 W CA 0.874 58.160 57.345 -0.099 0.000 1.297 166 W CB -0.120 29.282 29.460 -0.098 0.000 1.140 166 W HN -0.007 nan 8.180 nan 0.000 0.507 167 L N -0.855 120.381 121.223 0.022 0.000 2.341 167 L HA -0.015 4.323 4.340 -0.003 0.000 0.214 167 L C 0.992 177.453 176.870 -0.682 0.000 1.115 167 L CA 1.775 56.375 54.840 -0.399 0.000 0.820 167 L CB -0.477 41.270 42.059 -0.521 0.000 0.944 167 L HN 0.081 nan 8.230 nan 0.000 0.452 168 Y N -2.259 117.952 120.300 -0.147 0.000 2.425 168 Y HA 0.461 5.009 4.550 -0.003 0.000 0.261 168 Y C 1.444 177.274 175.900 -0.117 0.000 1.084 168 Y CA -0.120 57.858 58.100 -0.204 0.000 1.248 168 Y CB -0.331 37.846 38.460 -0.471 0.000 1.270 168 Y HN -0.003 nan 8.280 nan 0.000 0.524 169 G N -0.028 108.795 108.800 0.037 0.000 2.574 169 G HA2 0.125 4.083 3.960 -0.003 0.000 0.248 169 G HA3 0.125 4.083 3.960 -0.003 0.000 0.248 169 G C -0.468 174.387 174.900 -0.074 0.000 1.422 169 G CA -0.413 44.689 45.100 0.003 0.000 1.051 169 G HN 0.090 nan 8.290 nan 0.000 0.560 170 N N -0.596 118.061 118.700 -0.072 0.000 2.699 170 N HA 0.345 5.083 4.740 -0.003 0.000 0.317 170 N C 0.824 176.269 175.510 -0.109 0.000 1.661 170 N CA 0.507 53.479 53.050 -0.129 0.000 0.979 170 N CB -0.054 38.377 38.487 -0.094 0.000 1.329 170 N HN 1.047 nan 8.380 nan 0.000 0.497 171 G N 0.193 108.940 108.800 -0.088 0.000 2.143 171 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.248 171 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.248 171 G C 0.032 174.954 174.900 0.036 0.000 0.991 171 G CA 0.442 45.550 45.100 0.013 0.000 0.689 171 G HN 0.514 nan 8.290 nan 0.000 0.522 172 E N -1.715 118.497 120.200 0.019 0.000 2.446 172 E HA 0.656 5.004 4.350 -0.003 0.000 0.267 172 E C 0.578 177.194 176.600 0.027 0.000 0.955 172 E CA -0.247 56.167 56.400 0.024 0.000 0.842 172 E CB 1.853 31.559 29.700 0.010 0.000 1.504 172 E HN 1.515 nan 8.360 nan 0.000 0.438 173 G N 1.046 109.859 108.800 0.022 0.000 2.660 173 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.247 173 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.247 173 G C -1.216 173.701 174.900 0.028 0.000 1.328 173 G CA -0.300 44.812 45.100 0.020 0.000 0.884 173 G HN 0.536 nan 8.290 nan 0.000 0.531 174 D N 0.809 121.223 120.400 0.024 0.000 2.428 174 D HA 0.496 5.134 4.640 -0.003 0.000 0.221 174 D C 1.634 177.961 176.300 0.045 0.000 1.123 174 D CA 0.868 54.885 54.000 0.028 0.000 0.869 174 D CB 0.503 41.312 40.800 0.014 0.000 1.032 174 D HN 0.831 nan 8.370 nan 0.000 0.506 175 G N 4.167 113.002 108.800 0.057 0.000 2.476 175 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.218 175 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.218 175 G C 1.419 176.362 174.900 0.072 0.000 1.164 175 G CA 0.849 45.995 45.100 0.076 0.000 0.768 175 G HN 0.513 nan 8.290 nan 0.000 0.560 176 K N 0.379 120.812 120.400 0.056 0.000 1.991 176 K HA -0.117 4.201 4.320 -0.003 0.000 0.212 176 K C 2.589 179.218 176.600 0.047 0.000 1.049 176 K CA 1.630 57.947 56.287 0.051 0.000 0.932 176 K CB -0.203 32.322 32.500 0.041 0.000 0.717 176 K HN 0.208 nan 8.250 nan 0.000 0.441 177 K N 0.495 120.917 120.400 0.036 0.000 2.103 177 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 177 K C 2.171 178.801 176.600 0.049 0.000 1.048 177 K CA 1.318 57.622 56.287 0.029 0.000 0.930 177 K CB -0.112 32.389 32.500 0.003 0.000 0.716 177 K HN 0.167 nan 8.250 nan 0.000 0.444 178 L N 0.396 121.661 121.223 0.069 0.000 2.027 178 L HA -0.197 4.141 4.340 -0.003 0.000 0.206 178 L C 2.354 179.314 176.870 0.149 0.000 1.074 178 L CA 0.545 55.468 54.840 0.138 0.000 0.745 178 L CB -0.346 41.792 42.059 0.131 0.000 0.898 178 L HN 0.166 nan 8.230 nan 0.000 0.433 179 L N 0.095 121.376 121.223 0.097 0.000 2.046 179 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 179 L C 2.306 179.163 176.870 -0.021 0.000 1.077 179 L CA 1.754 56.637 54.840 0.071 0.000 0.747 179 L CB -0.398 41.718 42.059 0.096 0.000 0.896 179 L HN 0.102 nan 8.230 nan 0.000 0.432 180 I N -1.990 118.580 120.570 -0.001 0.000 2.226 180 I HA -0.357 3.811 4.170 -0.003 0.000 0.245 180 I C 2.335 178.391 176.117 -0.101 0.000 1.100 180 I CA 1.632 62.906 61.300 -0.043 0.000 1.374 180 I CB -0.373 37.624 38.000 -0.006 0.000 1.057 180 I HN 0.327 nan 8.210 nan 0.000 0.413 181 Y N 1.038 121.212 120.300 -0.210 0.000 2.130 181 Y HA -0.265 4.283 4.550 -0.004 0.000 0.287 181 Y C 2.641 178.238 175.900 -0.505 0.000 1.124 181 Y CA 1.881 59.788 58.100 -0.322 0.000 1.118 181 Y CB -0.342 37.929 38.460 -0.315 0.000 0.994 181 Y HN 0.139 nan 8.280 nan 0.000 0.497 182 H N -1.020 117.855 119.070 -0.324 0.000 2.462 182 H HA 0.031 4.585 4.556 -0.003 0.000 0.292 182 H C 2.332 176.905 175.328 -1.258 0.000 1.049 182 H CA 1.062 56.702 56.048 -0.681 0.000 1.334 182 H CB -0.582 28.652 29.762 -0.880 0.000 1.404 182 H HN 0.503 nan 8.280 nan 0.000 0.544 183 G N 0.903 109.057 108.800 -1.077 0.000 2.450 183 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.220 183 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.220 183 G C 1.456 175.850 174.900 -0.844 0.000 1.130 183 G CA 0.739 45.080 45.100 -1.265 0.000 0.760 183 G HN 0.352 nan 8.290 nan 0.000 0.557 184 K N 0.501 120.526 120.400 -0.626 0.000 2.211 184 K HA 0.002 4.320 4.320 -0.003 0.000 0.204 184 K C 2.733 179.095 176.600 -0.397 0.000 1.047 184 K CA 0.903 56.931 56.287 -0.431 0.000 0.935 184 K CB -0.157 32.096 32.500 -0.411 0.000 0.728 184 K HN 0.298 nan 8.250 nan 0.000 0.452 185 A N 0.197 122.680 122.820 -0.563 0.000 2.168 185 A HA -0.108 4.210 4.320 -0.003 0.000 0.215 185 A C 0.972 178.549 177.584 -0.012 0.000 1.152 185 A CA 0.686 52.540 52.037 -0.306 0.000 0.716 185 A CB -0.341 18.505 19.000 -0.257 0.000 0.794 185 A HN 0.385 nan 8.150 nan 0.000 0.465 186 W N -0.803 120.494 121.300 -0.006 0.000 3.103 186 W HA 0.553 5.211 4.660 -0.003 0.000 0.325 186 W C 0.943 177.459 176.519 -0.004 0.000 1.170 186 W CA -0.864 56.497 57.345 0.027 0.000 1.712 186 W CB -1.186 28.302 29.460 0.048 0.000 1.068 186 W HN 0.317 nan 8.180 nan 0.000 0.592 187 A N 3.616 126.498 122.820 0.104 0.000 2.561 187 A HA 0.169 4.487 4.320 -0.003 0.000 0.234 187 A C -1.207 176.314 177.584 -0.105 0.000 1.055 187 A CA -0.136 51.890 52.037 -0.019 0.000 0.756 187 A CB -0.131 18.830 19.000 -0.065 0.000 0.986 187 A HN -0.017 nan 8.150 nan 0.000 0.505 188 P HA 0.240 nan 4.420 nan 0.000 0.241 188 P C -0.995 176.040 177.300 -0.442 0.000 1.783 188 P CA 0.371 63.246 63.100 -0.375 0.000 1.052 188 P CB -0.115 31.326 31.700 -0.432 0.000 1.594 189 Y N -0.426 119.908 120.300 0.056 0.000 2.699 189 Y HA 0.253 4.801 4.550 -0.003 0.000 0.282 189 Y C 1.597 177.502 175.900 0.009 0.000 1.058 189 Y CA -0.584 57.516 58.100 0.000 0.000 1.194 189 Y CB 0.035 38.476 38.460 -0.032 0.000 1.193 189 Y HN -0.095 nan 8.280 nan 0.000 0.562 190 E N -0.353 119.960 120.200 0.187 0.000 2.130 190 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 190 E C 1.900 178.546 176.600 0.076 0.000 0.998 190 E CA 2.206 58.741 56.400 0.225 0.000 0.806 190 E CB -0.155 29.674 29.700 0.215 0.000 0.738 190 E HN 0.332 nan 8.360 nan 0.000 0.459 191 T N 0.170 114.731 114.554 0.011 0.000 2.759 191 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 191 T C 1.972 176.589 174.700 -0.139 0.000 1.042 191 T CA 1.280 63.337 62.100 -0.072 0.000 1.140 191 T CB -0.285 68.518 68.868 -0.108 0.000 0.864 191 T HN -0.003 nan 8.240 nan 0.000 0.455 192 V N 1.750 121.546 119.914 -0.196 0.000 2.343 192 V HA -0.162 3.956 4.120 -0.003 0.000 0.247 192 V C 2.925 178.935 176.094 -0.141 0.000 1.051 192 V CA 1.585 63.704 62.300 -0.302 0.000 1.036 192 V CB -1.320 30.223 31.823 -0.466 0.000 0.654 192 V HN 0.530 nan 8.190 nan 0.000 0.451 193 A N -0.757 121.933 122.820 -0.217 0.000 1.917 193 A HA -0.303 4.015 4.320 -0.003 0.000 0.219 193 A C 2.360 179.769 177.584 -0.291 0.000 1.182 193 A CA 2.444 54.213 52.037 -0.448 0.000 0.633 193 A CB -1.240 17.001 19.000 -1.265 0.000 0.819 193 A HN 0.602 nan 8.150 nan 0.000 0.448 194 C N -0.806 118.351 119.300 -0.240 0.000 2.425 194 C HA -0.044 4.414 4.460 -0.003 0.000 0.277 194 C C 2.623 177.499 174.990 -0.190 0.000 1.280 194 C CA 0.934 59.755 59.018 -0.328 0.000 1.744 194 C CB -1.549 25.962 27.740 -0.382 0.000 1.989 194 C HN 0.632 nan 8.230 nan 0.000 0.491 195 L N -0.832 120.408 121.223 0.030 0.000 2.042 195 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 195 L C 2.415 179.311 176.870 0.043 0.000 1.076 195 L CA 1.811 56.750 54.840 0.165 0.000 0.749 195 L CB -0.718 41.301 42.059 -0.066 0.000 0.893 195 L HN 0.336 nan 8.230 nan 0.000 0.432 196 Y N -0.368 119.964 120.300 0.055 0.000 2.263 196 Y HA -0.145 4.403 4.550 -0.003 0.000 0.292 196 Y C 2.414 178.385 175.900 0.119 0.000 1.130 196 Y CA 0.838 59.021 58.100 0.138 0.000 1.179 196 Y CB -0.279 38.240 38.460 0.099 0.000 0.998 196 Y HN 0.038 nan 8.280 nan 0.000 0.532 197 L N -1.834 119.430 121.223 0.068 0.000 2.017 197 L HA -0.281 4.057 4.340 -0.003 0.000 0.208 197 L C 2.271 179.136 176.870 -0.010 0.000 1.073 197 L CA 1.212 56.011 54.840 -0.068 0.000 0.745 197 L CB -0.602 41.352 42.059 -0.175 0.000 0.894 197 L HN 0.417 nan 8.230 nan 0.000 0.432 198 W N 0.817 122.159 121.300 0.071 0.000 2.363 198 W HA -0.191 4.467 4.660 -0.002 0.000 0.296 198 W C 2.598 179.153 176.519 0.060 0.000 1.212 198 W CA 1.152 58.537 57.345 0.067 0.000 1.260 198 W CB -0.522 28.991 29.460 0.088 0.000 1.131 198 W HN 0.190 nan 8.180 nan 0.000 0.530 199 K N 0.017 120.616 120.400 0.332 0.000 2.057 199 K HA -0.122 4.196 4.320 -0.003 0.000 0.207 199 K C 2.260 179.059 176.600 0.331 0.000 1.049 199 K CA 1.755 58.237 56.287 0.325 0.000 0.931 199 K CB -0.351 32.356 32.500 0.347 0.000 0.714 199 K HN -0.054 nan 8.250 nan 0.000 0.440 200 A N 0.936 123.832 122.820 0.127 0.000 1.908 200 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 200 A C 2.280 179.604 177.584 -0.434 0.000 1.181 200 A CA 1.976 53.743 52.037 -0.449 0.000 0.627 200 A CB -0.787 17.676 19.000 -0.894 0.000 0.818 200 A HN 0.431 nan 8.150 nan 0.000 0.445 201 A N -0.563 122.170 122.820 -0.144 0.000 1.933 201 A HA 0.222 4.540 4.320 -0.003 0.000 0.218 201 A C 2.117 179.689 177.584 -0.020 0.000 1.175 201 A CA 1.848 53.850 52.037 -0.059 0.000 0.628 201 A CB -1.187 17.870 19.000 0.096 0.000 0.814 201 A HN 0.666 nan 8.150 nan 0.000 0.444 202 G N -1.544 107.280 108.800 0.040 0.000 2.751 202 G HA2 0.230 4.188 3.960 -0.003 0.000 0.187 202 G HA3 0.230 4.188 3.960 -0.003 0.000 0.187 202 G C 1.561 176.448 174.900 -0.021 0.000 1.733 202 G CA 1.601 46.717 45.100 0.026 0.000 0.898 202 G HN 0.561 nan 8.290 nan 0.000 0.408 203 T N 0.204 114.731 114.554 -0.045 0.000 2.624 203 T HA -0.107 4.241 4.350 -0.003 0.000 0.268 203 T C 2.129 176.710 174.700 -0.199 0.000 1.041 203 T CA 2.018 64.013 62.100 -0.175 0.000 1.159 203 T CB -0.568 68.106 68.868 -0.323 0.000 0.863 203 T HN 0.134 nan 8.240 nan 0.000 0.434 204 F N 1.689 121.613 119.950 -0.043 0.000 2.146 204 F HA 0.183 4.708 4.527 -0.003 0.000 0.298 204 F C 3.073 178.853 175.800 -0.033 0.000 1.096 204 F CA 0.787 58.798 58.000 0.018 0.000 1.275 204 F CB -0.604 38.257 39.000 -0.232 0.000 1.008 204 F HN 0.278 nan 8.300 nan 0.000 0.480 205 A N 0.508 123.205 122.820 -0.206 0.000 1.917 205 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 205 A C 2.172 179.824 177.584 0.113 0.000 1.182 205 A CA 2.464 54.453 52.037 -0.079 0.000 0.633 205 A CB -1.414 17.502 19.000 -0.141 0.000 0.819 205 A HN 0.404 nan 8.150 nan 0.000 0.448 206 E N -1.326 118.889 120.200 0.024 0.000 2.110 206 E HA -0.059 4.289 4.350 -0.003 0.000 0.193 206 E C 1.836 178.412 176.600 -0.040 0.000 0.988 206 E CA 2.177 58.575 56.400 -0.004 0.000 0.804 206 E CB -1.109 28.566 29.700 -0.041 0.000 0.745 206 E HN 0.948 nan 8.360 nan 0.000 0.458 207 E N -1.399 118.736 120.200 -0.109 0.000 2.452 207 E HA 0.397 4.745 4.350 -0.003 0.000 0.197 207 E C -0.033 176.212 176.600 -0.592 0.000 1.022 207 E CA 0.235 56.398 56.400 -0.394 0.000 0.890 207 E CB 0.013 29.353 29.700 -0.599 0.000 0.918 207 E HN 0.663 nan 8.360 nan 0.000 0.496 208 Y N -2.849 117.609 120.300 0.263 0.000 2.492 208 Y HA 0.529 5.077 4.550 -0.003 0.000 0.346 208 Y C 1.626 177.722 175.900 0.327 0.000 0.997 208 Y CA -0.668 57.608 58.100 0.294 0.000 1.025 208 Y CB 1.895 40.599 38.460 0.408 0.000 1.263 208 Y HN 0.044 nan 8.280 nan 0.000 0.454 209 R N 1.532 122.195 120.500 0.273 0.000 2.073 209 R HA 0.333 4.671 4.340 -0.003 0.000 0.234 209 R C 0.850 177.118 176.300 -0.053 0.000 1.134 209 R CA 2.004 58.179 56.100 0.126 0.000 0.952 209 R CB -1.136 29.189 30.300 0.041 0.000 0.850 209 R HN 0.991 nan 8.270 nan 0.000 0.433 210 S N -2.229 113.251 115.700 -0.367 0.000 2.671 210 S HA 0.607 5.075 4.470 -0.003 0.000 0.277 210 S C 0.676 174.458 174.600 -1.365 0.000 1.165 210 S CA 0.010 57.598 58.200 -1.020 0.000 0.822 210 S CB 0.651 63.526 63.200 -0.540 0.000 1.150 210 S HN 0.701 nan 8.310 nan 0.000 0.479 211 L N 0.826 120.996 121.223 -1.754 0.000 2.129 211 L HA -0.057 4.281 4.340 -0.003 0.000 0.212 211 L C 1.902 178.413 176.870 -0.599 0.000 1.087 211 L CA 2.596 56.729 54.840 -1.179 0.000 0.757 211 L CB -0.783 40.809 42.059 -0.780 0.000 0.896 211 L HN 0.857 nan 8.230 nan 0.000 0.434 212 E N 0.238 120.139 120.200 -0.498 0.000 2.070 212 E HA -0.234 4.114 4.350 -0.003 0.000 0.197 212 E C 2.301 178.620 176.600 -0.469 0.000 1.004 212 E CA 2.023 58.222 56.400 -0.334 0.000 0.805 212 E CB -0.578 28.990 29.700 -0.220 0.000 0.744 212 E HN 0.739 nan 8.360 nan 0.000 0.451 213 E N 0.865 120.791 120.200 -0.456 0.000 2.058 213 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 213 E C 1.951 178.209 176.600 -0.569 0.000 0.997 213 E CA 1.498 57.601 56.400 -0.496 0.000 0.801 213 E CB -1.072 28.578 29.700 -0.083 0.000 0.746 213 E HN 0.212 nan 8.360 nan 0.000 0.450 214 L N -0.065 120.854 121.223 -0.508 0.000 2.079 214 L HA -0.008 4.330 4.340 -0.003 0.000 0.210 214 L C 1.852 178.518 176.870 -0.341 0.000 1.081 214 L CA 1.398 55.861 54.840 -0.628 0.000 0.752 214 L CB -0.192 41.595 42.059 -0.453 0.000 0.896 214 L HN 0.398 nan 8.230 nan 0.000 0.433 215 L N 0.459 121.502 121.223 -0.300 0.000 2.912 215 L HA 0.030 4.368 4.340 -0.003 0.000 0.246 215 L C 0.116 177.033 176.870 0.079 0.000 1.371 215 L CA -0.110 54.664 54.840 -0.110 0.000 1.196 215 L CB -1.014 41.004 42.059 -0.069 0.000 1.596 215 L HN 0.317 nan 8.230 nan 0.000 0.429 216 H N -2.563 116.490 119.070 -0.028 0.000 2.467 216 H HA 0.115 4.669 4.556 -0.003 0.000 0.275 216 H C 0.577 175.918 175.328 0.023 0.000 1.131 216 H CA -0.649 55.403 56.048 0.007 0.000 0.989 216 H CB -0.765 29.014 29.762 0.028 0.000 1.696 216 H HN 0.273 nan 8.280 nan 0.000 0.574 217 H N 0.000 119.135 119.070 0.108 0.000 2.539 217 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 217 H CA 0.000 56.094 56.048 0.077 0.000 1.023 217 H CB 0.000 29.800 29.762 0.063 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496