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 3gp3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLG 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 0.000 176.073 176.300 -0.378 0.000 1.140 1 M CA 0.000 55.112 55.300 -0.313 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 Y N 2.126 122.478 120.300 0.086 0.000 2.549 2 Y HA 0.653 5.205 4.550 0.003 0.000 0.339 2 Y C -0.303 175.675 175.900 0.131 0.000 1.053 2 Y CA -0.773 57.388 58.100 0.102 0.000 1.105 2 Y CB 1.713 40.237 38.460 0.108 0.000 1.258 2 Y HN 0.396 nan 8.280 nan 0.000 0.478 3 K N 1.933 122.524 120.400 0.317 0.000 2.316 3 K HA 0.644 4.966 4.320 0.003 0.000 0.251 3 K C -1.825 174.956 176.600 0.301 0.000 0.934 3 K CA -1.003 55.453 56.287 0.282 0.000 0.802 3 K CB 2.641 35.305 32.500 0.273 0.000 1.171 3 K HN 0.504 nan 8.250 nan 0.000 0.426 4 L N 2.441 123.837 121.223 0.288 0.000 2.410 4 L HA 0.448 4.790 4.340 0.003 0.000 0.270 4 L C -1.490 175.524 176.870 0.240 0.000 0.983 4 L CA -0.689 54.309 54.840 0.264 0.000 0.822 4 L CB 2.061 44.264 42.059 0.240 0.000 1.285 4 L HN 0.324 nan 8.230 nan 0.000 0.409 5 V N 5.935 125.981 119.914 0.220 0.000 2.459 5 V HA 0.539 4.661 4.120 0.003 0.000 0.295 5 V C -0.138 175.980 176.094 0.040 0.000 1.029 5 V CA -0.512 61.872 62.300 0.141 0.000 0.874 5 V CB 1.526 33.479 31.823 0.216 0.000 0.985 5 V HN 0.642 nan 8.190 nan 0.000 0.438 6 L N 5.931 127.177 121.223 0.038 0.000 2.342 6 L HA 0.742 5.084 4.340 0.003 0.000 0.271 6 L C -0.743 176.133 176.870 0.010 0.000 1.008 6 L CA -0.563 54.280 54.840 0.005 0.000 0.818 6 L CB 1.969 44.036 42.059 0.012 0.000 1.296 6 L HN 0.476 nan 8.230 nan 0.000 0.427 7 I N 1.036 121.596 120.570 -0.017 0.000 2.752 7 I HA 0.471 4.643 4.170 0.003 0.000 0.295 7 I C -0.643 175.447 176.117 -0.045 0.000 1.219 7 I CA -0.704 60.590 61.300 -0.010 0.000 1.030 7 I CB 2.550 40.539 38.000 -0.019 0.000 1.259 7 I HN 0.601 nan 8.210 nan 0.000 0.423 8 R N 2.879 123.341 120.500 -0.064 0.000 2.457 8 R HA 0.367 4.710 4.340 0.003 0.000 0.284 8 R C -0.303 175.880 176.300 -0.194 0.000 1.024 8 R CA -0.512 55.493 56.100 -0.158 0.000 1.025 8 R CB 0.840 31.031 30.300 -0.181 0.000 1.063 8 R HN 0.770 nan 8.270 nan 0.000 0.493 9 H N 0.809 119.797 119.070 -0.136 0.000 2.983 9 H HA 0.178 4.736 4.556 0.003 0.000 0.361 9 H C 0.499 175.799 175.328 -0.047 0.000 1.145 9 H CA 0.064 56.043 56.048 -0.115 0.000 1.404 9 H CB 0.232 29.893 29.762 -0.167 0.000 1.356 9 H HN 0.751 nan 8.280 nan 0.000 0.612 10 G N 0.674 109.541 108.800 0.111 0.000 2.699 10 G HA2 -0.000 3.962 3.960 0.003 0.000 0.246 10 G HA3 -0.000 3.962 3.960 0.003 0.000 0.246 10 G C -0.435 174.578 174.900 0.189 0.000 1.219 10 G CA -0.495 44.656 45.100 0.085 0.000 0.866 10 G HN 0.943 nan 8.290 nan 0.000 0.572 11 E N -0.361 119.898 120.200 0.098 0.000 2.694 11 E HA 0.078 4.430 4.350 0.003 0.000 0.250 11 E C 0.810 177.497 176.600 0.145 0.000 0.963 11 E CA 0.186 56.657 56.400 0.118 0.000 0.949 11 E CB 0.189 29.927 29.700 0.063 0.000 0.911 11 E HN 0.482 nan 8.360 nan 0.000 0.500 12 S N 2.346 118.155 115.700 0.182 0.000 2.713 12 S HA 0.163 4.635 4.470 0.003 0.000 0.283 12 S C 1.362 176.025 174.600 0.105 0.000 1.161 12 S CA -0.083 58.175 58.200 0.097 0.000 0.999 12 S CB 1.531 64.755 63.200 0.040 0.000 1.039 12 S HN 0.660 nan 8.310 nan 0.000 0.548 13 T N -1.719 112.877 114.554 0.069 0.000 2.720 13 T HA -0.135 4.217 4.350 0.003 0.000 0.268 13 T C 1.111 175.995 174.700 0.306 0.000 1.037 13 T CA 1.111 63.294 62.100 0.138 0.000 1.144 13 T CB -0.650 68.275 68.868 0.095 0.000 0.864 13 T HN 0.700 nan 8.240 nan 0.000 0.444 14 W N 2.428 123.737 121.300 0.016 0.000 2.584 14 W HA 0.331 4.993 4.660 0.003 0.000 0.264 14 W C 2.040 178.566 176.519 0.011 0.000 1.264 14 W CA -0.820 56.530 57.345 0.009 0.000 1.306 14 W CB -1.205 28.263 29.460 0.013 0.000 1.110 14 W HN 0.459 nan 8.180 nan 0.000 0.606 15 N N 0.397 119.246 118.700 0.248 0.000 2.106 15 N HA -0.183 4.559 4.740 0.003 0.000 0.188 15 N C 1.834 177.402 175.510 0.097 0.000 1.029 15 N CA 1.342 54.488 53.050 0.160 0.000 0.848 15 N CB -0.307 38.279 38.487 0.165 0.000 1.007 15 N HN 0.053 nan 8.380 nan 0.000 0.423 16 K N 1.481 121.944 120.400 0.104 0.000 2.147 16 K HA -0.115 4.208 4.320 0.003 0.000 0.205 16 K C 0.941 177.565 176.600 0.041 0.000 1.049 16 K CA 1.190 57.516 56.287 0.065 0.000 0.936 16 K CB 0.152 32.694 32.500 0.070 0.000 0.722 16 K HN 0.248 nan 8.250 nan 0.000 0.446 17 E N 0.341 120.572 120.200 0.052 0.000 2.489 17 E HA -0.050 4.302 4.350 0.003 0.000 0.193 17 E C -0.256 176.290 176.600 -0.090 0.000 1.057 17 E CA -0.177 56.212 56.400 -0.018 0.000 0.866 17 E CB 0.038 29.720 29.700 -0.031 0.000 0.916 17 E HN 0.293 nan 8.360 nan 0.000 0.500 18 N N 1.747 120.403 118.700 -0.073 0.000 2.740 18 N HA -0.202 4.540 4.740 0.003 0.000 0.248 18 N C -1.316 174.031 175.510 -0.271 0.000 1.062 18 N CA 0.598 53.565 53.050 -0.139 0.000 0.704 18 N CB -0.812 37.599 38.487 -0.127 0.000 0.968 18 N HN 0.133 nan 8.380 nan 0.000 0.547 19 R N 0.090 120.432 120.500 -0.263 0.000 2.514 19 R HA 0.379 4.721 4.340 0.003 0.000 0.301 19 R C -0.140 176.001 176.300 -0.265 0.000 0.962 19 R CA -0.800 55.057 56.100 -0.405 0.000 0.882 19 R CB 0.629 30.501 30.300 -0.714 0.000 1.143 19 R HN 0.049 nan 8.270 nan 0.000 0.452 20 F N 0.998 120.820 119.950 -0.215 0.000 2.578 20 F HA -0.013 4.517 4.527 0.004 0.000 0.376 20 F C 1.547 177.394 175.800 0.077 0.000 1.085 20 F CA 0.517 58.365 58.000 -0.252 0.000 1.260 20 F CB 0.487 39.077 39.000 -0.683 0.000 1.095 20 F HN 0.551 nan 8.300 nan 0.000 0.573 21 T N 0.975 115.806 114.554 0.461 0.000 3.111 21 T HA 0.364 4.716 4.350 0.003 0.000 0.236 21 T C 1.579 176.508 174.700 0.381 0.000 0.984 21 T CA 0.479 62.904 62.100 0.541 0.000 1.195 21 T CB -0.557 68.558 68.868 0.411 0.000 0.929 21 T HN 0.950 nan 8.240 nan 0.000 0.431 22 G N 1.153 110.186 108.800 0.388 0.000 2.622 22 G HA2 -0.278 3.684 3.960 0.003 0.000 0.307 22 G HA3 -0.278 3.684 3.960 0.003 0.000 0.307 22 G C 0.338 175.370 174.900 0.220 0.000 1.226 22 G CA 0.575 45.822 45.100 0.243 0.000 0.997 22 G HN 0.455 nan 8.290 nan 0.000 0.551 23 W N 1.141 122.299 121.300 -0.238 0.000 3.256 23 W HA 0.489 5.151 4.660 0.003 0.000 0.269 23 W C 1.187 177.637 176.519 -0.115 0.000 1.310 23 W CA -0.090 57.154 57.345 -0.169 0.000 1.673 23 W CB -0.737 28.624 29.460 -0.166 0.000 1.115 23 W HN 0.334 nan 8.180 nan 0.000 0.686 24 V N 1.813 121.773 119.914 0.078 0.000 2.521 24 V HA -0.099 4.023 4.120 0.003 0.000 0.286 24 V C 0.449 176.432 176.094 -0.185 0.000 1.034 24 V CA -0.008 62.262 62.300 -0.051 0.000 1.045 24 V CB 0.746 32.516 31.823 -0.089 0.000 0.974 24 V HN -0.176 nan 8.190 nan 0.000 0.480 25 D N 4.230 124.521 120.400 -0.181 0.000 2.845 25 D HA 0.207 4.850 4.640 0.003 0.000 0.235 25 D C 0.163 176.297 176.300 -0.277 0.000 1.158 25 D CA -0.157 53.728 54.000 -0.192 0.000 0.990 25 D CB 0.055 40.775 40.800 -0.133 0.000 1.094 25 D HN 0.469 nan 8.370 nan 0.000 0.486 26 V N -0.808 118.874 119.914 -0.386 0.000 2.953 26 V HA 0.458 4.580 4.120 0.003 0.000 0.304 26 V C 0.582 176.505 176.094 -0.284 0.000 1.073 26 V CA -0.734 61.298 62.300 -0.445 0.000 1.064 26 V CB 1.660 33.052 31.823 -0.718 0.000 1.047 26 V HN 0.047 nan 8.190 nan 0.000 0.478 27 D N 0.637 120.904 120.400 -0.221 0.000 2.487 27 D HA 0.494 5.136 4.640 0.003 0.000 0.262 27 D C -0.235 176.007 176.300 -0.097 0.000 1.130 27 D CA -0.645 53.266 54.000 -0.149 0.000 1.038 27 D CB 1.618 42.354 40.800 -0.107 0.000 1.142 27 D HN 0.658 nan 8.370 nan 0.000 0.575 28 L N 0.739 121.931 121.223 -0.051 0.000 2.439 28 L HA 0.194 4.536 4.340 0.003 0.000 0.269 28 L C 1.209 178.092 176.870 0.021 0.000 1.179 28 L CA -0.359 54.484 54.840 0.006 0.000 0.828 28 L CB 0.890 42.975 42.059 0.044 0.000 1.106 28 L HN 0.489 nan 8.230 nan 0.000 0.467 29 T N -2.207 112.370 114.554 0.037 0.000 2.754 29 T HA 0.048 4.400 4.350 0.003 0.000 0.286 29 T C 0.908 175.627 174.700 0.032 0.000 0.997 29 T CA -0.581 61.541 62.100 0.037 0.000 0.982 29 T CB 1.248 70.142 68.868 0.043 0.000 1.027 29 T HN 0.590 nan 8.240 nan 0.000 0.529 30 E N 0.191 120.408 120.200 0.027 0.000 2.058 30 E HA -0.198 4.154 4.350 0.003 0.000 0.194 30 E C 2.209 178.810 176.600 0.002 0.000 0.997 30 E CA 1.787 58.197 56.400 0.017 0.000 0.801 30 E CB -0.632 29.078 29.700 0.016 0.000 0.746 30 E HN 0.797 nan 8.360 nan 0.000 0.450 31 Q N -0.303 119.501 119.800 0.006 0.000 2.061 31 Q HA -0.077 4.265 4.340 0.003 0.000 0.204 31 Q C 2.127 178.123 176.000 -0.006 0.000 0.984 31 Q CA 2.424 58.226 55.803 -0.001 0.000 0.846 31 Q CB -1.079 27.663 28.738 0.006 0.000 0.902 31 Q HN 0.320 nan 8.270 nan 0.000 0.421 32 G N 0.422 109.230 108.800 0.014 0.000 2.422 32 G HA2 -0.278 3.684 3.960 0.003 0.000 0.218 32 G HA3 -0.278 3.684 3.960 0.003 0.000 0.218 32 G C 1.392 176.286 174.900 -0.009 0.000 1.146 32 G CA 0.789 45.903 45.100 0.024 0.000 0.769 32 G HN 0.382 nan 8.290 nan 0.000 0.547 33 N N 0.442 119.124 118.700 -0.030 0.000 2.120 33 N HA -0.109 4.633 4.740 0.003 0.000 0.188 33 N C 2.221 177.544 175.510 -0.313 0.000 1.024 33 N CA 1.035 53.979 53.050 -0.176 0.000 0.852 33 N CB -0.294 38.149 38.487 -0.073 0.000 1.003 33 N HN 0.377 nan 8.380 nan 0.000 0.424 34 R N 1.564 121.972 120.500 -0.153 0.000 2.073 34 R HA -0.106 4.236 4.340 0.003 0.000 0.234 34 R C 1.725 177.967 176.300 -0.096 0.000 1.134 34 R CA 1.404 57.433 56.100 -0.118 0.000 0.952 34 R CB -0.002 30.263 30.300 -0.059 0.000 0.850 34 R HN 0.279 nan 8.270 nan 0.000 0.433 35 E N 0.088 120.248 120.200 -0.066 0.000 2.058 35 E HA -0.204 4.148 4.350 0.003 0.000 0.194 35 E C 2.003 178.579 176.600 -0.040 0.000 0.997 35 E CA 1.415 57.789 56.400 -0.043 0.000 0.801 35 E CB -0.179 29.505 29.700 -0.028 0.000 0.746 35 E HN 0.494 nan 8.360 nan 0.000 0.450 36 A N 1.409 124.198 122.820 -0.051 0.000 1.902 36 A HA -0.207 4.115 4.320 0.003 0.000 0.217 36 A C 2.076 179.660 177.584 -0.001 0.000 1.181 36 A CA 1.423 53.460 52.037 -0.000 0.000 0.623 36 A CB -0.396 18.653 19.000 0.082 0.000 0.818 36 A HN 0.076 nan 8.150 nan 0.000 0.443 37 R N -0.597 119.834 120.500 -0.115 0.000 2.075 37 R HA -0.132 4.210 4.340 0.003 0.000 0.232 37 R C 2.470 178.769 176.300 -0.001 0.000 1.126 37 R CA 1.545 57.618 56.100 -0.045 0.000 0.963 37 R CB -0.358 29.876 30.300 -0.109 0.000 0.858 37 R HN 0.702 nan 8.270 nan 0.000 0.435 38 Q N 0.132 119.920 119.800 -0.019 0.000 2.135 38 Q HA -0.137 4.205 4.340 0.003 0.000 0.204 38 Q C 2.200 178.212 176.000 0.020 0.000 0.981 38 Q CA 1.566 57.369 55.803 0.002 0.000 0.856 38 Q CB -0.182 28.550 28.738 -0.009 0.000 0.902 38 Q HN 0.348 nan 8.270 nan 0.000 0.425 39 A N 1.175 124.008 122.820 0.021 0.000 1.902 39 A HA -0.111 4.211 4.320 0.003 0.000 0.217 39 A C 2.338 179.958 177.584 0.061 0.000 1.181 39 A CA 1.653 53.711 52.037 0.035 0.000 0.623 39 A CB -1.203 17.816 19.000 0.031 0.000 0.818 39 A HN 0.477 nan 8.150 nan 0.000 0.443 40 G N -1.122 107.724 108.800 0.077 0.000 2.418 40 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 40 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 40 G C 1.622 176.577 174.900 0.093 0.000 1.158 40 G CA 1.302 46.465 45.100 0.105 0.000 0.771 40 G HN 0.529 nan 8.290 nan 0.000 0.545 41 Q N -0.384 119.459 119.800 0.071 0.000 2.084 41 Q HA 0.004 4.346 4.340 0.003 0.000 0.202 41 Q C 2.379 178.418 176.000 0.065 0.000 0.978 41 Q CA 0.826 56.667 55.803 0.063 0.000 0.844 41 Q CB -0.496 28.270 28.738 0.047 0.000 0.898 41 Q HN 0.351 nan 8.270 nan 0.000 0.426 42 L N -0.339 120.920 121.223 0.059 0.000 2.013 42 L HA -0.183 4.159 4.340 0.003 0.000 0.212 42 L C 2.031 178.949 176.870 0.081 0.000 1.073 42 L CA 1.752 56.630 54.840 0.062 0.000 0.753 42 L CB -0.665 41.423 42.059 0.047 0.000 0.890 42 L HN 0.341 nan 8.230 nan 0.000 0.432 43 L N -0.996 120.274 121.223 0.079 0.000 2.056 43 L HA -0.227 4.115 4.340 0.003 0.000 0.207 43 L C 2.625 179.591 176.870 0.159 0.000 1.078 43 L CA 1.442 56.339 54.840 0.095 0.000 0.749 43 L CB -0.575 41.556 42.059 0.119 0.000 0.901 43 L HN 0.275 nan 8.230 nan 0.000 0.433 44 K N 0.458 120.930 120.400 0.120 0.000 2.009 44 K HA -0.235 4.087 4.320 0.003 0.000 0.210 44 K C 1.909 178.565 176.600 0.093 0.000 1.049 44 K CA 1.860 58.206 56.287 0.098 0.000 0.929 44 K CB -0.036 32.513 32.500 0.083 0.000 0.714 44 K HN 0.353 nan 8.250 nan 0.000 0.440 45 E N -0.432 119.822 120.200 0.090 0.000 2.204 45 E HA -0.126 4.226 4.350 0.003 0.000 0.194 45 E C 1.614 178.270 176.600 0.093 0.000 0.989 45 E CA 0.784 57.230 56.400 0.076 0.000 0.824 45 E CB 0.020 29.758 29.700 0.064 0.000 0.756 45 E HN 0.397 nan 8.360 nan 0.000 0.477 46 A N 0.218 123.128 122.820 0.150 0.000 2.208 46 A HA 0.204 4.526 4.320 0.003 0.000 0.209 46 A C 1.747 179.422 177.584 0.151 0.000 1.161 46 A CA 0.830 52.991 52.037 0.207 0.000 0.782 46 A CB -0.276 18.941 19.000 0.361 0.000 0.816 46 A HN 0.324 nan 8.150 nan 0.000 0.477 47 G N -2.283 106.585 108.800 0.114 0.000 2.136 47 G HA2 -0.294 3.668 3.960 0.003 0.000 0.242 47 G HA3 -0.294 3.668 3.960 0.003 0.000 0.242 47 G C -0.003 174.856 174.900 -0.067 0.000 0.989 47 G CA 0.244 45.348 45.100 0.007 0.000 0.682 47 G HN 0.466 nan 8.290 nan 0.000 0.522 48 Y N 0.138 120.384 120.300 -0.090 0.000 2.379 48 Y HA 0.553 5.105 4.550 0.003 0.000 0.337 48 Y C 1.175 176.867 175.900 -0.345 0.000 1.238 48 Y CA 1.038 59.004 58.100 -0.224 0.000 1.405 48 Y CB 1.381 39.693 38.460 -0.247 0.000 1.310 48 Y HN 0.148 nan 8.280 nan 0.000 0.569 49 T N 2.343 116.669 114.554 -0.381 0.000 2.865 49 T HA 0.707 5.059 4.350 0.003 0.000 0.294 49 T C -1.730 172.532 174.700 -0.730 0.000 1.119 49 T CA -0.659 61.193 62.100 -0.413 0.000 1.007 49 T CB 0.600 69.387 68.868 -0.135 0.000 1.225 49 T HN 0.318 nan 8.240 nan 0.000 0.515 50 F N 0.706 120.697 119.950 0.068 0.000 2.599 50 F HA 0.475 5.004 4.527 0.003 0.000 0.311 50 F C 0.746 176.549 175.800 0.006 0.000 1.076 50 F CA -0.937 57.091 58.000 0.047 0.000 0.937 50 F CB 1.838 40.857 39.000 0.031 0.000 1.282 50 F HN 0.468 nan 8.300 nan 0.000 0.460 51 D N 0.812 121.338 120.400 0.209 0.000 2.380 51 D HA 0.239 4.881 4.640 0.003 0.000 0.212 51 D C -0.119 176.207 176.300 0.043 0.000 1.021 51 D CA 0.999 55.062 54.000 0.105 0.000 0.884 51 D CB 1.367 42.225 40.800 0.096 0.000 1.001 51 D HN 0.349 nan 8.370 nan 0.000 0.506 52 I N -0.077 120.518 120.570 0.042 0.000 2.827 52 I HA 0.518 4.690 4.170 0.003 0.000 0.298 52 I C -1.929 174.113 176.117 -0.126 0.000 1.235 52 I CA -0.800 60.448 61.300 -0.086 0.000 1.021 52 I CB 2.075 40.009 38.000 -0.110 0.000 1.259 52 I HN -0.156 nan 8.210 nan 0.000 0.427 53 A N 5.437 128.100 122.820 -0.262 0.000 2.413 53 A HA 0.809 5.131 4.320 0.003 0.000 0.307 53 A C -2.076 175.269 177.584 -0.398 0.000 1.087 53 A CA -0.327 51.558 52.037 -0.253 0.000 0.750 53 A CB 1.162 20.027 19.000 -0.226 0.000 1.296 53 A HN 0.641 nan 8.150 nan 0.000 0.423 54 Y N -0.077 120.125 120.300 -0.164 0.000 2.429 54 Y HA 0.741 5.293 4.550 0.004 0.000 0.342 54 Y C 0.784 176.595 175.900 -0.149 0.000 1.004 54 Y CA -0.147 57.862 58.100 -0.151 0.000 1.075 54 Y CB 2.749 41.145 38.460 -0.107 0.000 1.214 54 Y HN 0.794 nan 8.280 nan 0.000 0.455 55 T N 0.210 114.757 114.554 -0.011 0.000 2.731 55 T HA 0.437 4.789 4.350 0.003 0.000 0.300 55 T C -0.431 174.289 174.700 0.033 0.000 1.283 55 T CA -0.544 61.546 62.100 -0.017 0.000 1.005 55 T CB 0.787 69.616 68.868 -0.065 0.000 1.420 55 T HN 0.737 nan 8.240 nan 0.000 0.503 56 S N 0.067 115.804 115.700 0.062 0.000 2.598 56 S HA 0.341 4.813 4.470 0.003 0.000 0.267 56 S C 1.310 175.958 174.600 0.080 0.000 1.189 56 S CA 0.273 58.521 58.200 0.081 0.000 1.010 56 S CB 0.165 63.467 63.200 0.171 0.000 1.084 56 S HN 1.228 nan 8.310 nan 0.000 0.541 57 V N -1.646 118.281 119.914 0.021 0.000 3.342 57 V HA 0.465 4.587 4.120 0.003 0.000 0.322 57 V C -0.136 175.900 176.094 -0.095 0.000 1.370 57 V CA -0.291 61.989 62.300 -0.034 0.000 1.170 57 V CB -1.319 30.454 31.823 -0.083 0.000 1.101 57 V HN 0.570 nan 8.190 nan 0.000 0.442 58 L N 1.905 123.094 121.223 -0.057 0.000 2.282 58 L HA 0.455 4.797 4.340 0.003 0.000 0.288 58 L C 1.611 178.414 176.870 -0.111 0.000 1.033 58 L CA -0.559 54.233 54.840 -0.079 0.000 0.807 58 L CB 1.813 43.842 42.059 -0.050 0.000 1.209 58 L HN 0.276 nan 8.230 nan 0.000 0.423 59 K N 3.913 124.208 120.400 -0.176 0.000 2.209 59 K HA -0.173 4.149 4.320 0.003 0.000 0.204 59 K C 1.721 178.175 176.600 -0.244 0.000 1.048 59 K CA 1.279 57.420 56.287 -0.244 0.000 0.940 59 K CB -0.088 32.261 32.500 -0.251 0.000 0.729 59 K HN 0.648 nan 8.250 nan 0.000 0.451 60 R N 0.807 121.179 120.500 -0.213 0.000 2.096 60 R HA -0.029 4.313 4.340 0.003 0.000 0.235 60 R C 2.244 178.429 176.300 -0.192 0.000 1.127 60 R CA 1.297 57.258 56.100 -0.233 0.000 0.968 60 R CB -0.577 29.481 30.300 -0.404 0.000 0.861 60 R HN 0.244 nan 8.270 nan 0.000 0.440 61 A N 1.711 124.412 122.820 -0.199 0.000 1.898 61 A HA 0.053 4.375 4.320 0.003 0.000 0.214 61 A C 2.251 179.735 177.584 -0.167 0.000 1.183 61 A CA 0.852 52.777 52.037 -0.186 0.000 0.622 61 A CB -0.284 18.546 19.000 -0.282 0.000 0.824 61 A HN 0.268 nan 8.150 nan 0.000 0.444 62 I N -1.073 119.360 120.570 -0.228 0.000 2.315 62 I HA -0.187 3.985 4.170 0.003 0.000 0.248 62 I C 2.670 178.443 176.117 -0.574 0.000 1.117 62 I CA 1.339 62.428 61.300 -0.352 0.000 1.404 62 I CB -0.262 37.498 38.000 -0.400 0.000 1.071 62 I HN 0.303 nan 8.210 nan 0.000 0.419 63 R N 0.508 120.698 120.500 -0.517 0.000 2.092 63 R HA -0.131 4.211 4.340 0.003 0.000 0.231 63 R C 2.285 178.536 176.300 -0.080 0.000 1.119 63 R CA 1.794 57.653 56.100 -0.402 0.000 0.970 63 R CB -0.201 29.947 30.300 -0.254 0.000 0.864 63 R HN 0.271 nan 8.270 nan 0.000 0.440 64 T N 1.940 116.485 114.554 -0.014 0.000 2.635 64 T HA -0.212 4.140 4.350 0.003 0.000 0.267 64 T C 1.688 176.442 174.700 0.090 0.000 1.040 64 T CA 1.548 63.701 62.100 0.089 0.000 1.156 64 T CB -0.360 68.538 68.868 0.050 0.000 0.863 64 T HN 0.177 nan 8.240 nan 0.000 0.430 65 L N -0.018 121.214 121.223 0.014 0.000 2.013 65 L HA -0.104 4.238 4.340 0.003 0.000 0.212 65 L C 2.097 179.083 176.870 0.193 0.000 1.073 65 L CA 1.751 56.625 54.840 0.056 0.000 0.753 65 L CB -0.865 41.197 42.059 0.005 0.000 0.890 65 L HN 0.332 nan 8.230 nan 0.000 0.432 66 W N -0.184 121.083 121.300 -0.055 0.000 2.338 66 W HA -0.192 4.470 4.660 0.004 0.000 0.304 66 W C 2.949 179.414 176.519 -0.090 0.000 1.212 66 W CA 1.554 58.840 57.345 -0.099 0.000 1.264 66 W CB -1.293 28.064 29.460 -0.173 0.000 1.142 66 W HN 0.354 nan 8.180 nan 0.000 0.512 67 H N -0.931 118.281 119.070 0.238 0.000 2.353 67 H HA -0.092 4.466 4.556 0.003 0.000 0.300 67 H C 2.270 177.661 175.328 0.106 0.000 1.090 67 H CA 1.986 58.117 56.048 0.138 0.000 1.327 67 H CB -0.858 28.966 29.762 0.103 0.000 1.383 67 H HN -0.042 nan 8.280 nan 0.000 0.508 68 V N 1.330 121.378 119.914 0.224 0.000 2.295 68 V HA -0.272 3.850 4.120 0.003 0.000 0.246 68 V C 2.468 178.648 176.094 0.143 0.000 1.049 68 V CA 1.774 64.169 62.300 0.157 0.000 1.024 68 V CB -0.526 31.365 31.823 0.114 0.000 0.648 68 V HN 0.408 nan 8.190 nan 0.000 0.447 69 Q N -0.587 119.286 119.800 0.122 0.000 2.096 69 Q HA -0.270 4.072 4.340 0.003 0.000 0.204 69 Q C 2.155 178.193 176.000 0.064 0.000 0.982 69 Q CA 1.906 57.755 55.803 0.076 0.000 0.850 69 Q CB -0.305 28.454 28.738 0.036 0.000 0.901 69 Q HN 0.630 nan 8.270 nan 0.000 0.422 70 D N 0.135 120.579 120.400 0.074 0.000 2.097 70 D HA -0.163 4.479 4.640 0.003 0.000 0.195 70 D C 1.922 178.272 176.300 0.085 0.000 0.989 70 D CA 1.122 55.160 54.000 0.063 0.000 0.827 70 D CB 0.140 40.985 40.800 0.075 0.000 0.966 70 D HN 0.097 nan 8.370 nan 0.000 0.456 71 Q N -0.500 119.366 119.800 0.110 0.000 2.167 71 Q HA -0.027 4.315 4.340 0.003 0.000 0.202 71 Q C 2.229 178.283 176.000 0.091 0.000 0.970 71 Q CA 0.784 56.645 55.803 0.098 0.000 0.855 71 Q CB -0.237 28.563 28.738 0.104 0.000 0.911 71 Q HN 0.489 nan 8.270 nan 0.000 0.438 72 M N 0.007 119.668 119.600 0.101 0.000 2.556 72 M HA -0.012 4.470 4.480 0.003 0.000 0.245 72 M C -0.207 176.148 176.300 0.092 0.000 1.128 72 M CA 0.185 55.546 55.300 0.102 0.000 1.069 72 M CB 0.144 32.824 32.600 0.133 0.000 1.469 72 M HN -0.017 nan 8.290 nan 0.000 0.494 73 D N 1.646 122.099 120.400 0.088 0.000 2.705 73 D HA -0.174 4.468 4.640 0.003 0.000 0.240 73 D C -0.610 175.772 176.300 0.136 0.000 1.137 73 D CA 0.615 54.680 54.000 0.108 0.000 0.677 73 D CB -1.000 39.865 40.800 0.109 0.000 1.049 73 D HN 0.404 nan 8.370 nan 0.000 0.427 74 L N 0.419 121.657 121.223 0.025 0.000 3.291 74 L HA 0.295 4.637 4.340 0.003 0.000 0.307 74 L C 1.682 178.388 176.870 -0.273 0.000 1.303 74 L CA -0.379 54.338 54.840 -0.205 0.000 0.949 74 L CB 0.130 42.127 42.059 -0.104 0.000 1.375 74 L HN 0.142 nan 8.230 nan 0.000 0.596 75 M N -0.632 118.910 119.600 -0.097 0.000 2.619 75 M HA -0.086 4.396 4.480 0.003 0.000 0.251 75 M C 1.598 177.854 176.300 -0.073 0.000 1.106 75 M CA 1.575 56.826 55.300 -0.083 0.000 1.086 75 M CB -0.089 32.484 32.600 -0.046 0.000 1.465 75 M HN 0.461 nan 8.290 nan 0.000 0.506 76 Y N -0.931 119.360 120.300 -0.015 0.000 2.462 76 Y HA 0.389 4.941 4.550 0.003 0.000 0.261 76 Y C 0.661 176.557 175.900 -0.006 0.000 1.146 76 Y CA -1.183 56.908 58.100 -0.016 0.000 1.283 76 Y CB -1.174 37.280 38.460 -0.010 0.000 1.090 76 Y HN -0.023 nan 8.280 nan 0.000 0.526 77 V N -0.097 119.559 119.914 -0.431 0.000 2.924 77 V HA 0.371 4.494 4.120 0.003 0.000 0.305 77 V C -2.344 173.681 176.094 -0.114 0.000 1.073 77 V CA -2.450 59.696 62.300 -0.257 0.000 1.098 77 V CB 0.320 31.972 31.823 -0.284 0.000 1.000 77 V HN 0.003 nan 8.190 nan 0.000 0.484 78 P HA 0.377 nan 4.420 nan 0.000 0.271 78 P C -0.797 176.392 177.300 -0.185 0.000 1.216 78 P CA -0.081 62.959 63.100 -0.101 0.000 0.776 78 P CB 0.905 32.547 31.700 -0.097 0.000 0.881 79 V N 3.466 123.257 119.914 -0.204 0.000 2.638 79 V HA 0.250 4.372 4.120 0.003 0.000 0.306 79 V C -0.114 175.722 176.094 -0.429 0.000 1.052 79 V CA -0.733 61.356 62.300 -0.351 0.000 0.885 79 V CB 2.449 34.070 31.823 -0.336 0.000 0.999 79 V HN 0.202 nan 8.190 nan 0.000 0.424 80 V N 4.576 124.173 119.914 -0.529 0.000 2.347 80 V HA 0.397 4.519 4.120 0.003 0.000 0.280 80 V C -0.566 175.349 176.094 -0.299 0.000 1.021 80 V CA -0.611 61.477 62.300 -0.353 0.000 0.847 80 V CB 0.999 32.594 31.823 -0.379 0.000 0.990 80 V HN 0.924 nan 8.190 nan 0.000 0.444 81 H N 2.254 121.312 119.070 -0.020 0.000 2.594 81 H HA 0.608 5.166 4.556 0.003 0.000 0.304 81 H C 0.096 175.443 175.328 0.030 0.000 1.068 81 H CA 0.011 56.059 56.048 0.000 0.000 1.308 81 H CB 1.376 31.131 29.762 -0.012 0.000 1.409 81 H HN 0.583 nan 8.280 nan 0.000 0.460 82 S N 3.973 119.743 115.700 0.117 0.000 2.594 82 S HA 0.069 4.541 4.470 0.003 0.000 0.296 82 S C 0.869 175.477 174.600 0.014 0.000 1.124 82 S CA -1.030 57.200 58.200 0.050 0.000 1.011 82 S CB 0.520 63.689 63.200 -0.051 0.000 1.016 82 S HN 0.864 nan 8.310 nan 0.000 0.485 83 W N 5.985 127.296 121.300 0.018 0.000 2.359 83 W HA -0.149 4.512 4.660 0.003 0.000 0.275 83 W C 0.852 177.330 176.519 -0.068 0.000 1.217 83 W CA 0.686 58.005 57.345 -0.045 0.000 1.196 83 W CB -0.706 28.816 29.460 0.104 0.000 1.129 83 W HN 0.722 nan 8.180 nan 0.000 0.566 84 R N 0.863 120.836 120.500 -0.878 0.000 2.193 84 R HA -0.040 4.302 4.340 0.003 0.000 0.229 84 R C 2.106 178.221 176.300 -0.309 0.000 1.110 84 R CA 1.271 56.907 56.100 -0.773 0.000 0.988 84 R CB -0.406 29.417 30.300 -0.795 0.000 0.871 84 R HN 0.298 nan 8.270 nan 0.000 0.458 85 L N 0.615 121.726 121.223 -0.186 0.000 2.607 85 L HA 0.094 4.436 4.340 0.003 0.000 0.228 85 L C -0.101 176.771 176.870 0.003 0.000 1.123 85 L CA -0.432 54.376 54.840 -0.053 0.000 0.890 85 L CB -0.093 41.967 42.059 0.001 0.000 1.103 85 L HN 0.049 nan 8.230 nan 0.000 0.468 86 N N 1.248 119.863 118.700 -0.142 0.000 2.374 86 N HA -0.055 4.687 4.740 0.003 0.000 0.241 86 N C 0.312 175.677 175.510 -0.242 0.000 1.262 86 N CA 0.170 53.000 53.050 -0.367 0.000 0.880 86 N CB 0.313 38.299 38.487 -0.834 0.000 1.105 86 N HN 0.017 nan 8.380 nan 0.000 0.438 87 E N 1.061 120.944 120.200 -0.527 0.000 2.438 87 E HA -0.097 4.255 4.350 0.003 0.000 0.261 87 E C 0.036 176.716 176.600 0.133 0.000 1.103 87 E CA -0.241 56.055 56.400 -0.174 0.000 0.959 87 E CB 0.527 30.086 29.700 -0.236 0.000 0.958 87 E HN 0.256 nan 8.360 nan 0.000 0.447 88 R N 3.425 123.985 120.500 0.100 0.000 2.585 88 R HA -0.100 4.242 4.340 0.003 0.000 0.275 88 R C -0.527 175.805 176.300 0.052 0.000 1.018 88 R CA 0.058 56.196 56.100 0.063 0.000 1.072 88 R CB -0.042 30.199 30.300 -0.097 0.000 0.953 88 R HN 0.671 nan 8.270 nan 0.000 0.419 89 H N 4.488 123.503 119.070 -0.092 0.000 2.899 89 H HA -0.052 4.507 4.556 0.004 0.000 0.303 89 H C -0.370 174.807 175.328 -0.251 0.000 1.042 89 H CA 0.424 56.285 56.048 -0.312 0.000 1.479 89 H CB 0.442 29.784 29.762 -0.701 0.000 1.493 89 H HN 0.544 nan 8.280 nan 0.000 0.534 90 Y N 3.820 124.008 120.300 -0.187 0.000 2.470 90 Y HA 0.091 4.643 4.550 0.004 0.000 0.284 90 Y C 1.755 177.556 175.900 -0.165 0.000 1.188 90 Y CA 0.600 58.616 58.100 -0.140 0.000 1.269 90 Y CB 0.011 38.409 38.460 -0.103 0.000 1.094 90 Y HN 1.077 nan 8.280 nan 0.000 0.518 91 G N 1.093 109.998 108.800 0.173 0.000 2.614 91 G HA2 -0.402 3.560 3.960 0.003 0.000 0.303 91 G HA3 -0.402 3.560 3.960 0.003 0.000 0.303 91 G C 1.404 176.273 174.900 -0.052 0.000 1.270 91 G CA 0.544 45.675 45.100 0.052 0.000 0.988 91 G HN 0.603 nan 8.290 nan 0.000 0.551 92 A N -0.624 122.104 122.820 -0.153 0.000 2.209 92 A HA 0.400 4.722 4.320 0.003 0.000 0.212 92 A C 2.433 179.881 177.584 -0.227 0.000 1.158 92 A CA 1.701 53.639 52.037 -0.165 0.000 0.742 92 A CB -0.316 18.573 19.000 -0.185 0.000 0.790 92 A HN 0.762 nan 8.150 nan 0.000 0.472 93 L N -0.151 120.868 121.223 -0.341 0.000 2.478 93 L HA 0.004 4.346 4.340 0.003 0.000 0.223 93 L C 0.588 177.332 176.870 -0.212 0.000 1.140 93 L CA -0.081 54.485 54.840 -0.458 0.000 0.842 93 L CB -0.352 41.094 42.059 -1.023 0.000 0.953 93 L HN 0.159 nan 8.230 nan 0.000 0.452 94 S N 0.586 116.238 115.700 -0.081 0.000 2.515 94 S HA 0.298 4.770 4.470 0.003 0.000 0.285 94 S C 1.209 175.857 174.600 0.080 0.000 1.265 94 S CA 0.616 58.862 58.200 0.077 0.000 1.079 94 S CB 0.785 64.030 63.200 0.075 0.000 0.877 94 S HN 0.596 nan 8.310 nan 0.000 0.493 95 G N 2.487 111.287 108.800 -0.001 0.000 2.234 95 G HA2 -0.214 3.748 3.960 0.003 0.000 0.235 95 G HA3 -0.214 3.748 3.960 0.003 0.000 0.235 95 G C 0.044 174.692 174.900 -0.420 0.000 0.997 95 G CA -0.352 44.465 45.100 -0.471 0.000 0.623 95 G HN 0.580 nan 8.290 nan 0.000 0.514 96 L N 1.357 122.503 121.223 -0.128 0.000 2.417 96 L HA 0.312 4.654 4.340 0.003 0.000 0.268 96 L C 0.875 177.672 176.870 -0.121 0.000 1.158 96 L CA -0.764 54.048 54.840 -0.046 0.000 0.819 96 L CB 0.756 42.881 42.059 0.109 0.000 1.112 96 L HN 0.304 nan 8.230 nan 0.000 0.458 97 N N 2.191 120.797 118.700 -0.157 0.000 2.497 97 N HA 0.010 4.753 4.740 0.003 0.000 0.268 97 N C 0.492 175.880 175.510 -0.203 0.000 1.171 97 N CA 0.036 52.953 53.050 -0.221 0.000 0.948 97 N CB 1.197 39.587 38.487 -0.162 0.000 1.069 97 N HN 0.568 nan 8.380 nan 0.000 0.460 98 K N 2.859 123.009 120.400 -0.418 0.000 2.062 98 K HA -0.064 4.258 4.320 0.003 0.000 0.205 98 K C 1.820 178.362 176.600 -0.098 0.000 1.051 98 K CA 1.336 57.356 56.287 -0.444 0.000 0.941 98 K CB -0.082 32.021 32.500 -0.661 0.000 0.719 98 K HN 0.626 nan 8.250 nan 0.000 0.440 99 A N 2.008 124.770 122.820 -0.096 0.000 1.877 99 A HA -0.228 4.094 4.320 0.003 0.000 0.216 99 A C 1.951 179.540 177.584 0.008 0.000 1.186 99 A CA 1.610 53.630 52.037 -0.029 0.000 0.620 99 A CB -0.484 18.490 19.000 -0.043 0.000 0.822 99 A HN 0.294 nan 8.150 nan 0.000 0.443 100 E N -0.813 119.387 120.200 -0.001 0.000 2.130 100 E HA -0.160 4.192 4.350 0.003 0.000 0.196 100 E C 2.070 178.726 176.600 0.093 0.000 0.998 100 E CA 1.756 58.171 56.400 0.025 0.000 0.806 100 E CB -0.331 29.373 29.700 0.006 0.000 0.738 100 E HN 0.645 nan 8.360 nan 0.000 0.459 101 T N 0.618 115.279 114.554 0.179 0.000 2.777 101 T HA -0.119 4.233 4.350 0.003 0.000 0.266 101 T C 2.005 176.913 174.700 0.347 0.000 1.040 101 T CA 1.138 63.455 62.100 0.361 0.000 1.141 101 T CB -0.215 68.955 68.868 0.502 0.000 0.868 101 T HN 0.260 nan 8.240 nan 0.000 0.444 102 A N 1.526 124.483 122.820 0.227 0.000 1.933 102 A HA 0.178 4.500 4.320 0.003 0.000 0.218 102 A C 2.653 180.291 177.584 0.090 0.000 1.175 102 A CA 1.768 53.900 52.037 0.158 0.000 0.628 102 A CB -1.108 17.954 19.000 0.103 0.000 0.814 102 A HN 0.498 nan 8.150 nan 0.000 0.444 103 A N -0.154 122.699 122.820 0.055 0.000 1.883 103 A HA -0.201 4.121 4.320 0.003 0.000 0.217 103 A C 2.129 179.692 177.584 -0.036 0.000 1.186 103 A CA 2.235 54.275 52.037 0.005 0.000 0.624 103 A CB -0.431 18.566 19.000 -0.006 0.000 0.822 103 A HN 0.544 nan 8.150 nan 0.000 0.444 104 K N -2.190 118.170 120.400 -0.066 0.000 2.062 104 K HA -0.073 4.249 4.320 0.003 0.000 0.205 104 K C 1.337 177.704 176.600 -0.388 0.000 1.051 104 K CA 1.527 57.644 56.287 -0.284 0.000 0.941 104 K CB -0.214 32.010 32.500 -0.459 0.000 0.719 104 K HN 0.540 nan 8.250 nan 0.000 0.440 105 Y N -0.675 119.660 120.300 0.059 0.000 2.442 105 Y HA 0.335 4.888 4.550 0.004 0.000 0.250 105 Y C 0.460 176.330 175.900 -0.049 0.000 1.113 105 Y CA 0.198 58.314 58.100 0.025 0.000 1.273 105 Y CB 1.431 39.941 38.460 0.084 0.000 1.138 105 Y HN 0.198 nan 8.280 nan 0.000 0.522 106 G N 0.533 109.384 108.800 0.085 0.000 2.788 106 G HA2 -0.202 3.760 3.960 0.003 0.000 0.686 106 G HA3 -0.202 3.760 3.960 0.003 0.000 0.686 106 G C -0.290 174.620 174.900 0.018 0.000 1.147 106 G CA -0.346 44.769 45.100 0.024 0.000 0.755 106 G HN 0.081 nan 8.290 nan 0.000 0.634 107 D N 0.212 120.620 120.400 0.014 0.000 2.133 107 D HA -0.110 4.532 4.640 0.003 0.000 0.195 107 D C 2.027 178.321 176.300 -0.010 0.000 0.997 107 D CA 1.732 55.742 54.000 0.017 0.000 0.840 107 D CB 0.035 40.844 40.800 0.015 0.000 0.947 107 D HN 0.758 nan 8.370 nan 0.000 0.452 108 E N 0.074 120.251 120.200 -0.038 0.000 2.077 108 E HA -0.241 4.111 4.350 0.003 0.000 0.193 108 E C 1.988 178.504 176.600 -0.139 0.000 0.989 108 E CA 1.088 57.450 56.400 -0.064 0.000 0.800 108 E CB 0.091 29.753 29.700 -0.063 0.000 0.746 108 E HN -0.012 nan 8.360 nan 0.000 0.452 109 Q N 0.181 119.848 119.800 -0.222 0.000 2.084 109 Q HA -0.118 4.224 4.340 0.003 0.000 0.202 109 Q C 2.050 177.688 176.000 -0.604 0.000 0.978 109 Q CA 1.692 57.185 55.803 -0.517 0.000 0.844 109 Q CB -0.280 28.094 28.738 -0.606 0.000 0.898 109 Q HN 0.243 nan 8.270 nan 0.000 0.426 110 V N 0.419 120.197 119.914 -0.226 0.000 2.407 110 V HA -0.229 3.893 4.120 0.003 0.000 0.248 110 V C 2.299 178.475 176.094 0.136 0.000 1.055 110 V CA 1.693 64.046 62.300 0.089 0.000 1.049 110 V CB -0.538 31.429 31.823 0.240 0.000 0.662 110 V HN 0.427 nan 8.190 nan 0.000 0.455 111 L N -0.558 120.696 121.223 0.051 0.000 2.109 111 L HA -0.107 4.235 4.340 0.003 0.000 0.207 111 L C 2.392 179.305 176.870 0.072 0.000 1.086 111 L CA 1.107 55.996 54.840 0.083 0.000 0.760 111 L CB -0.055 42.032 42.059 0.045 0.000 0.910 111 L HN 0.197 nan 8.230 nan 0.000 0.437 112 V N -1.079 118.822 119.914 -0.022 0.000 2.343 112 V HA -0.290 3.832 4.120 0.003 0.000 0.247 112 V C 2.209 178.369 176.094 0.109 0.000 1.051 112 V CA 1.697 63.986 62.300 -0.018 0.000 1.036 112 V CB -0.625 31.119 31.823 -0.131 0.000 0.654 112 V HN 0.549 nan 8.190 nan 0.000 0.451 113 W N 0.586 121.909 121.300 0.039 0.000 2.402 113 W HA -0.043 4.619 4.660 0.003 0.000 0.286 113 W C 2.658 179.246 176.519 0.114 0.000 1.221 113 W CA 0.980 58.344 57.345 0.032 0.000 1.257 113 W CB -0.785 28.656 29.460 -0.031 0.000 1.120 113 W HN 0.247 nan 8.180 nan 0.000 0.551 114 R N -0.557 120.180 120.500 0.394 0.000 2.093 114 R HA -0.020 4.322 4.340 0.003 0.000 0.224 114 R C 1.879 178.320 176.300 0.235 0.000 1.101 114 R CA 0.862 57.197 56.100 0.392 0.000 0.979 114 R CB 0.001 30.534 30.300 0.388 0.000 0.877 114 R HN -0.135 nan 8.270 nan 0.000 0.441 115 R N -0.692 119.917 120.500 0.182 0.000 2.541 115 R HA 0.170 4.512 4.340 0.003 0.000 0.332 115 R C 0.023 176.399 176.300 0.126 0.000 0.951 115 R CA -0.028 56.156 56.100 0.140 0.000 1.136 115 R CB 0.861 31.238 30.300 0.128 0.000 1.449 115 R HN -0.068 nan 8.270 nan 0.000 0.531 116 S N 1.075 116.843 115.700 0.114 0.000 2.498 116 S HA -0.052 4.421 4.470 0.003 0.000 0.281 116 S C 1.039 175.712 174.600 0.122 0.000 1.265 116 S CA -0.311 57.952 58.200 0.106 0.000 1.071 116 S CB 0.277 63.524 63.200 0.078 0.000 0.894 116 S HN 0.286 nan 8.310 nan 0.000 0.491 117 Y N 4.400 124.715 120.300 0.026 0.000 2.193 117 Y HA -0.173 4.379 4.550 0.002 0.000 0.285 117 Y C 2.043 177.951 175.900 0.014 0.000 1.166 117 Y CA 2.672 60.783 58.100 0.018 0.000 1.181 117 Y CB -0.480 37.988 38.460 0.013 0.000 0.976 117 Y HN 0.796 nan 8.280 nan 0.000 0.520 118 D N -1.703 118.685 120.400 -0.019 0.000 2.469 118 D HA 0.210 4.853 4.640 0.003 0.000 0.213 118 D C 0.496 176.770 176.300 -0.044 0.000 1.135 118 D CA 0.571 54.518 54.000 -0.088 0.000 0.834 118 D CB -0.201 40.614 40.800 0.026 0.000 1.009 118 D HN 0.240 nan 8.370 nan 0.000 0.507 119 T N 0.946 115.497 114.554 -0.004 0.000 2.786 119 T HA 0.590 4.942 4.350 0.003 0.000 0.283 119 T C -3.207 171.523 174.700 0.050 0.000 0.992 119 T CA -1.817 60.301 62.100 0.030 0.000 0.954 119 T CB 2.340 71.244 68.868 0.060 0.000 0.934 119 T HN 0.013 nan 8.240 nan 0.000 0.440 120 P HA 0.529 nan 4.420 nan 0.000 0.283 120 P C -2.862 174.436 177.300 -0.003 0.000 1.271 120 P CA -2.054 61.035 63.100 -0.020 0.000 0.841 120 P CB 0.221 31.873 31.700 -0.079 0.000 1.122 121 P HA 0.194 nan 4.420 nan 0.000 0.271 121 P C -2.338 174.713 177.300 -0.415 0.000 1.233 121 P CA -1.087 61.733 63.100 -0.465 0.000 0.789 121 P CB -1.527 29.959 31.700 -0.357 0.000 0.951 122 P HA 0.061 nan 4.420 nan 0.000 0.265 122 P C -0.551 176.586 177.300 -0.272 0.000 1.193 122 P CA 0.362 63.244 63.100 -0.364 0.000 0.765 122 P CB 0.074 31.511 31.700 -0.440 0.000 0.823 123 A N 4.269 126.979 122.820 -0.184 0.000 2.371 123 A HA 0.288 4.610 4.320 0.003 0.000 0.257 123 A C 0.295 177.801 177.584 -0.130 0.000 1.089 123 A CA -0.544 51.398 52.037 -0.158 0.000 0.794 123 A CB -0.346 18.570 19.000 -0.140 0.000 1.029 123 A HN 0.543 nan 8.150 nan 0.000 0.488 124 L N 2.042 123.199 121.223 -0.110 0.000 2.514 124 L HA 0.020 4.362 4.340 0.003 0.000 0.280 124 L C 0.709 177.542 176.870 -0.061 0.000 1.223 124 L CA -0.134 54.663 54.840 -0.072 0.000 0.864 124 L CB 0.129 42.155 42.059 -0.054 0.000 1.118 124 L HN 0.665 nan 8.230 nan 0.000 0.494 125 E N 3.984 124.163 120.200 -0.035 0.000 2.404 125 E HA 0.034 4.386 4.350 0.003 0.000 0.261 125 E C -1.556 175.053 176.600 0.016 0.000 1.074 125 E CA -1.550 54.841 56.400 -0.015 0.000 0.917 125 E CB 0.266 29.961 29.700 -0.009 0.000 0.965 125 E HN 0.372 nan 8.360 nan 0.000 0.433 126 P HA -0.036 nan 4.420 nan 0.000 0.226 126 P C 0.956 178.331 177.300 0.124 0.000 1.153 126 P CA 0.882 64.054 63.100 0.119 0.000 0.777 126 P CB 0.235 31.970 31.700 0.059 0.000 0.794 127 G N -0.817 108.019 108.800 0.060 0.000 3.141 127 G HA2 -0.045 3.917 3.960 0.003 0.000 0.218 127 G HA3 -0.045 3.917 3.960 0.003 0.000 0.218 127 G C 0.269 175.199 174.900 0.050 0.000 1.170 127 G CA -0.092 45.040 45.100 0.053 0.000 0.769 127 G HN 0.184 nan 8.290 nan 0.000 0.546 128 D N 0.141 120.568 120.400 0.046 0.000 2.372 128 D HA 0.286 4.928 4.640 0.003 0.000 0.243 128 D C 1.620 177.947 176.300 0.044 0.000 1.121 128 D CA 0.506 54.526 54.000 0.033 0.000 0.898 128 D CB 1.179 41.989 40.800 0.018 0.000 1.202 128 D HN 0.228 nan 8.370 nan 0.000 0.428 129 E N 3.617 123.843 120.200 0.043 0.000 2.171 129 E HA -0.232 4.120 4.350 0.003 0.000 0.197 129 E C 1.957 178.589 176.600 0.053 0.000 0.997 129 E CA 1.424 57.853 56.400 0.049 0.000 0.810 129 E CB -0.436 29.293 29.700 0.048 0.000 0.738 129 E HN 0.576 nan 8.360 nan 0.000 0.467 130 R N -0.473 120.057 120.500 0.049 0.000 2.275 130 R HA 0.375 4.717 4.340 0.003 0.000 0.199 130 R C 1.437 177.761 176.300 0.039 0.000 0.989 130 R CA 0.273 56.407 56.100 0.056 0.000 1.016 130 R CB 0.031 30.366 30.300 0.059 0.000 0.918 130 R HN 0.419 nan 8.270 nan 0.000 0.473 131 A N 2.309 125.130 122.820 0.002 0.000 2.406 131 A HA 0.150 4.472 4.320 0.003 0.000 0.243 131 A C -1.568 175.926 177.584 -0.150 0.000 1.082 131 A CA -0.873 51.094 52.037 -0.115 0.000 0.786 131 A CB 0.029 18.976 19.000 -0.089 0.000 1.029 131 A HN 0.056 nan 8.150 nan 0.000 0.495 132 P HA 0.108 nan 4.420 nan 0.000 0.268 132 P C 0.014 177.274 177.300 -0.066 0.000 1.329 132 P CA 0.429 63.436 63.100 -0.154 0.000 0.899 132 P CB 0.099 31.626 31.700 -0.288 0.000 1.378 133 Y N 0.992 121.325 120.300 0.054 0.000 2.373 133 Y HA 0.111 4.663 4.550 0.003 0.000 0.293 133 Y C 2.572 178.503 175.900 0.052 0.000 1.129 133 Y CA 1.100 59.221 58.100 0.034 0.000 1.226 133 Y CB -1.083 37.372 38.460 -0.009 0.000 1.000 133 Y HN 0.017 nan 8.280 nan 0.000 0.549 134 A N -1.133 121.809 122.820 0.203 0.000 2.308 134 A HA 0.038 4.360 4.320 0.003 0.000 0.217 134 A C 0.411 178.048 177.584 0.089 0.000 1.216 134 A CA -0.080 52.031 52.037 0.124 0.000 0.864 134 A CB -0.173 18.886 19.000 0.098 0.000 0.902 134 A HN 0.127 nan 8.150 nan 0.000 0.499 135 D N 0.286 120.757 120.400 0.119 0.000 2.308 135 D HA 0.234 4.876 4.640 0.003 0.000 0.251 135 D C -1.850 174.424 176.300 -0.045 0.000 1.127 135 D CA -1.711 52.317 54.000 0.048 0.000 0.876 135 D CB 1.533 42.411 40.800 0.130 0.000 1.176 135 D HN -0.035 nan 8.370 nan 0.000 0.446 136 P HA -0.014 nan 4.420 nan 0.000 0.222 136 P C 1.057 178.230 177.300 -0.212 0.000 1.147 136 P CA 0.740 63.772 63.100 -0.112 0.000 0.790 136 P CB 0.294 31.938 31.700 -0.093 0.000 0.780 137 R N -1.341 118.913 120.500 -0.409 0.000 2.139 137 R HA -0.151 4.191 4.340 0.003 0.000 0.243 137 R C 0.923 176.834 176.300 -0.649 0.000 1.145 137 R CA 1.392 57.092 56.100 -0.667 0.000 0.976 137 R CB -0.629 28.994 30.300 -1.129 0.000 0.866 137 R HN 0.344 nan 8.270 nan 0.000 0.449 138 Y N -1.546 118.719 120.300 -0.058 0.000 2.612 138 Y HA 0.421 4.973 4.550 0.004 0.000 0.250 138 Y C 1.502 177.340 175.900 -0.102 0.000 1.175 138 Y CA -0.564 57.459 58.100 -0.129 0.000 1.205 138 Y CB -0.021 38.374 38.460 -0.109 0.000 1.201 138 Y HN -0.018 nan 8.280 nan 0.000 0.532 139 A N 0.963 123.779 122.820 -0.007 0.000 2.024 139 A HA -0.146 4.176 4.320 0.003 0.000 0.220 139 A C 2.149 179.733 177.584 -0.000 0.000 1.164 139 A CA 2.126 54.166 52.037 0.005 0.000 0.643 139 A CB -0.572 18.420 19.000 -0.013 0.000 0.806 139 A HN 0.353 nan 8.150 nan 0.000 0.451 140 K N -0.569 119.824 120.400 -0.011 0.000 2.372 140 K HA 0.564 4.886 4.320 0.003 0.000 0.200 140 K C 0.126 176.711 176.600 -0.025 0.000 1.022 140 K CA 0.476 56.761 56.287 -0.003 0.000 1.125 140 K CB -0.489 32.024 32.500 0.021 0.000 0.855 140 K HN 0.244 nan 8.250 nan 0.000 0.524 141 V N 2.567 122.422 119.914 -0.098 0.000 2.465 141 V HA 0.269 4.392 4.120 0.003 0.000 0.279 141 V C -2.558 173.464 176.094 -0.120 0.000 1.045 141 V CA -2.401 59.770 62.300 -0.215 0.000 0.938 141 V CB 1.384 32.860 31.823 -0.578 0.000 0.986 141 V HN 0.187 nan 8.190 nan 0.000 0.467 142 P HA 0.112 nan 4.420 nan 0.000 0.261 142 P C 0.869 178.145 177.300 -0.040 0.000 1.183 142 P CA 0.216 63.296 63.100 -0.033 0.000 0.761 142 P CB 0.397 32.096 31.700 -0.002 0.000 0.785 143 R N 3.400 123.895 120.500 -0.008 0.000 2.153 143 R HA -0.231 4.111 4.340 0.003 0.000 0.252 143 R C 1.879 178.206 176.300 0.045 0.000 1.158 143 R CA 1.783 57.907 56.100 0.041 0.000 0.975 143 R CB -0.149 30.134 30.300 -0.029 0.000 0.871 143 R HN 0.627 nan 8.270 nan 0.000 0.450 144 E N 0.249 120.449 120.200 0.000 0.000 2.427 144 E HA -0.186 4.166 4.350 0.003 0.000 0.196 144 E C 1.002 177.596 176.600 -0.010 0.000 1.028 144 E CA 1.024 57.422 56.400 -0.004 0.000 0.864 144 E CB 0.073 29.767 29.700 -0.010 0.000 0.813 144 E HN 0.478 nan 8.360 nan 0.000 0.514 145 Q N 0.384 120.172 119.800 -0.019 0.000 2.392 145 Q HA 0.274 4.616 4.340 0.003 0.000 0.203 145 Q C 0.269 176.226 176.000 -0.072 0.000 0.917 145 Q CA -0.106 55.699 55.803 0.003 0.000 0.939 145 Q CB 0.549 29.334 28.738 0.079 0.000 1.063 145 Q HN 0.235 nan 8.270 nan 0.000 0.516 146 L N 3.599 124.734 121.223 -0.146 0.000 2.290 146 L HA 0.304 4.646 4.340 0.003 0.000 0.284 146 L C -2.014 174.633 176.870 -0.370 0.000 1.078 146 L CA -1.775 52.891 54.840 -0.289 0.000 0.815 146 L CB 0.535 42.400 42.059 -0.324 0.000 1.162 146 L HN -0.073 nan 8.230 nan 0.000 0.435 147 P HA 0.202 nan 4.420 nan 0.000 0.286 147 P C 0.024 176.717 177.300 -1.012 0.000 1.261 147 P CA -0.522 62.167 63.100 -0.684 0.000 0.821 147 P CB 1.920 33.208 31.700 -0.686 0.000 1.013 148 L N 0.397 121.175 121.223 -0.742 0.000 2.640 148 L HA 0.229 4.571 4.340 0.003 0.000 0.230 148 L C 1.114 177.613 176.870 -0.619 0.000 1.123 148 L CA 0.586 55.016 54.840 -0.683 0.000 0.900 148 L CB 0.299 42.169 42.059 -0.316 0.000 1.146 148 L HN 0.536 nan 8.230 nan 0.000 0.484 149 T N -0.648 113.544 114.554 -0.604 0.000 2.770 149 T HA 0.324 4.676 4.350 0.003 0.000 0.323 149 T C -1.879 172.653 174.700 -0.281 0.000 1.683 149 T CA -0.536 61.382 62.100 -0.303 0.000 1.024 149 T CB 1.747 70.496 68.868 -0.198 0.000 1.557 149 T HN 0.086 nan 8.240 nan 0.000 0.494 150 E N 0.753 120.844 120.200 -0.181 0.000 2.343 150 E HA 0.530 4.882 4.350 0.003 0.000 0.278 150 E C -0.630 175.876 176.600 -0.157 0.000 0.910 150 E CA -0.978 55.326 56.400 -0.160 0.000 0.757 150 E CB 1.782 31.411 29.700 -0.119 0.000 1.218 150 E HN 0.938 nan 8.360 nan 0.000 0.435 151 C N 0.435 119.644 119.300 -0.152 0.000 2.328 151 C HA 0.441 4.903 4.460 0.003 0.000 0.378 151 C C 1.754 176.627 174.990 -0.195 0.000 1.249 151 C CA -0.792 58.127 59.018 -0.165 0.000 2.204 151 C CB -0.050 27.587 27.740 -0.171 0.000 2.218 151 C HN 0.948 nan 8.230 nan 0.000 0.564 152 L N 1.139 122.241 121.223 -0.201 0.000 2.187 152 L HA -0.100 4.242 4.340 0.003 0.000 0.213 152 L C 2.614 179.333 176.870 -0.252 0.000 1.100 152 L CA 1.943 56.694 54.840 -0.147 0.000 0.765 152 L CB -0.969 41.105 42.059 0.025 0.000 0.904 152 L HN 0.943 nan 8.230 nan 0.000 0.437 153 K N -0.789 119.231 120.400 -0.635 0.000 2.057 153 K HA -0.179 4.143 4.320 0.003 0.000 0.207 153 K C 1.629 178.096 176.600 -0.221 0.000 1.049 153 K CA 1.713 57.639 56.287 -0.602 0.000 0.931 153 K CB -0.116 31.892 32.500 -0.820 0.000 0.714 153 K HN 0.391 nan 8.250 nan 0.000 0.440 154 D N 0.043 120.332 120.400 -0.185 0.000 2.117 154 D HA -0.110 4.532 4.640 0.003 0.000 0.198 154 D C 1.814 178.081 176.300 -0.054 0.000 0.982 154 D CA 1.481 55.422 54.000 -0.098 0.000 0.828 154 D CB -0.355 40.387 40.800 -0.097 0.000 0.967 154 D HN 0.289 nan 8.370 nan 0.000 0.464 155 T N 1.047 115.567 114.554 -0.056 0.000 2.746 155 T HA -0.097 4.255 4.350 0.003 0.000 0.267 155 T C 2.330 177.018 174.700 -0.021 0.000 1.039 155 T CA 0.658 62.751 62.100 -0.012 0.000 1.142 155 T CB -0.374 68.492 68.868 -0.004 0.000 0.866 155 T HN -0.023 nan 8.240 nan 0.000 0.444 156 V N 1.759 121.664 119.914 -0.016 0.000 2.295 156 V HA -0.181 3.941 4.120 0.003 0.000 0.246 156 V C 2.915 178.985 176.094 -0.040 0.000 1.049 156 V CA 1.724 64.020 62.300 -0.006 0.000 1.024 156 V CB -1.199 30.671 31.823 0.078 0.000 0.648 156 V HN 0.551 nan 8.190 nan 0.000 0.447 157 A N -0.095 122.708 122.820 -0.029 0.000 1.972 157 A HA -0.253 4.069 4.320 0.003 0.000 0.219 157 A C 2.388 179.945 177.584 -0.045 0.000 1.169 157 A CA 2.053 54.072 52.037 -0.030 0.000 0.635 157 A CB -0.527 18.465 19.000 -0.014 0.000 0.810 157 A HN 0.544 nan 8.150 nan 0.000 0.446 158 R N -0.736 119.736 120.500 -0.047 0.000 2.093 158 R HA 0.005 4.347 4.340 0.003 0.000 0.224 158 R C 1.681 177.865 176.300 -0.194 0.000 1.101 158 R CA 1.430 57.478 56.100 -0.086 0.000 0.979 158 R CB -0.218 30.079 30.300 -0.005 0.000 0.877 158 R HN 0.253 nan 8.270 nan 0.000 0.441 159 V N 1.145 120.969 119.914 -0.150 0.000 2.488 159 V HA -0.156 3.966 4.120 0.003 0.000 0.246 159 V C 2.321 178.316 176.094 -0.166 0.000 1.046 159 V CA 1.239 63.439 62.300 -0.167 0.000 1.053 159 V CB -0.307 31.440 31.823 -0.127 0.000 0.679 159 V HN 0.323 nan 8.190 nan 0.000 0.458 160 L N 0.034 121.153 121.223 -0.174 0.000 2.043 160 L HA -0.172 4.170 4.340 0.003 0.000 0.212 160 L C 0.001 176.797 176.870 -0.123 0.000 1.075 160 L CA 2.087 56.802 54.840 -0.209 0.000 0.752 160 L CB -1.487 40.433 42.059 -0.231 0.000 0.891 160 L HN 0.364 nan 8.230 nan 0.000 0.432 161 P HA -0.217 nan 4.420 nan 0.000 0.216 161 P C 1.611 178.850 177.300 -0.100 0.000 1.150 161 P CA 1.245 64.292 63.100 -0.087 0.000 0.843 161 P CB 0.053 31.709 31.700 -0.074 0.000 0.787 162 L N -1.496 119.649 121.223 -0.130 0.000 2.109 162 L HA -0.025 4.317 4.340 0.003 0.000 0.207 162 L C 2.225 179.004 176.870 -0.152 0.000 1.086 162 L CA 1.491 56.244 54.840 -0.145 0.000 0.760 162 L CB -1.287 40.666 42.059 -0.176 0.000 0.910 162 L HN 0.054 nan 8.230 nan 0.000 0.437 163 W N 0.510 121.636 121.300 -0.290 0.000 2.354 163 W HA -0.260 4.402 4.660 0.003 0.000 0.315 163 W C 2.067 178.449 176.519 -0.228 0.000 1.206 163 W CA 1.810 58.978 57.345 -0.295 0.000 1.290 163 W CB -0.319 28.941 29.460 -0.333 0.000 1.152 163 W HN 0.291 nan 8.180 nan 0.000 0.489 164 N N 0.620 119.243 118.700 -0.129 0.000 2.188 164 N HA -0.161 4.581 4.740 0.003 0.000 0.184 164 N C 1.466 176.852 175.510 -0.207 0.000 1.018 164 N CA 1.869 54.814 53.050 -0.176 0.000 0.858 164 N CB -0.578 37.882 38.487 -0.046 0.000 0.989 164 N HN 0.449 nan 8.380 nan 0.000 0.426 165 E N -0.657 119.444 120.200 -0.163 0.000 2.385 165 E HA 0.134 4.486 4.350 0.003 0.000 0.194 165 E C 0.901 177.421 176.600 -0.134 0.000 1.013 165 E CA 0.392 56.720 56.400 -0.121 0.000 0.866 165 E CB 0.429 30.088 29.700 -0.068 0.000 0.832 165 E HN 0.162 nan 8.360 nan 0.000 0.500 166 S N -0.566 115.013 115.700 -0.203 0.000 3.792 166 S HA 0.169 4.641 4.470 0.003 0.000 0.229 166 S C 1.736 176.156 174.600 -0.299 0.000 1.118 166 S CA -0.372 57.736 58.200 -0.155 0.000 0.877 166 S CB 0.086 63.271 63.200 -0.024 0.000 1.077 166 S HN 0.010 nan 8.310 nan 0.000 0.546 167 I N 2.762 122.995 120.570 -0.562 0.000 2.202 167 I HA -0.109 4.063 4.170 0.003 0.000 0.242 167 I C 2.704 178.316 176.117 -0.842 0.000 1.091 167 I CA 1.331 62.168 61.300 -0.772 0.000 1.368 167 I CB -0.391 37.100 38.000 -0.847 0.000 1.058 167 I HN 0.332 nan 8.210 nan 0.000 0.410 168 A N 1.245 123.334 122.820 -1.219 0.000 1.902 168 A HA -0.089 4.233 4.320 0.003 0.000 0.217 168 A C 0.030 177.280 177.584 -0.557 0.000 1.181 168 A CA 1.593 52.954 52.037 -1.126 0.000 0.623 168 A CB -1.864 16.440 19.000 -1.159 0.000 0.818 168 A HN 0.257 nan 8.150 nan 0.000 0.443 169 P HA -0.108 nan 4.420 nan 0.000 0.216 169 P C 1.716 178.899 177.300 -0.196 0.000 1.150 169 P CA 1.878 64.836 63.100 -0.237 0.000 0.837 169 P CB -0.093 31.505 31.700 -0.169 0.000 0.786 170 A N -0.653 122.055 122.820 -0.187 0.000 1.898 170 A HA -0.143 4.179 4.320 0.003 0.000 0.216 170 A C 2.322 179.819 177.584 -0.145 0.000 1.181 170 A CA 1.709 53.686 52.037 -0.100 0.000 0.620 170 A CB -1.674 17.333 19.000 0.011 0.000 0.819 170 A HN 0.015 nan 8.150 nan 0.000 0.442 171 V N 0.237 119.994 119.914 -0.262 0.000 2.295 171 V HA -0.275 3.848 4.120 0.003 0.000 0.246 171 V C 2.367 178.148 176.094 -0.521 0.000 1.049 171 V CA 2.382 64.475 62.300 -0.346 0.000 1.024 171 V CB -0.673 30.905 31.823 -0.410 0.000 0.648 171 V HN 0.545 nan 8.190 nan 0.000 0.447 172 K N 0.218 120.342 120.400 -0.461 0.000 2.362 172 K HA 0.015 4.337 4.320 0.003 0.000 0.200 172 K C 1.960 178.507 176.600 -0.088 0.000 1.046 172 K CA 1.099 57.196 56.287 -0.316 0.000 0.952 172 K CB -0.247 32.144 32.500 -0.182 0.000 0.753 172 K HN 0.483 nan 8.250 nan 0.000 0.466 173 A N 0.450 123.221 122.820 -0.082 0.000 2.238 173 A HA 0.164 4.486 4.320 0.003 0.000 0.208 173 A C 1.383 178.985 177.584 0.031 0.000 1.177 173 A CA 0.818 52.846 52.037 -0.013 0.000 0.804 173 A CB -0.284 18.703 19.000 -0.022 0.000 0.823 173 A HN 0.386 nan 8.150 nan 0.000 0.482 174 G N -0.640 108.189 108.800 0.048 0.000 2.141 174 G HA2 -0.210 3.753 3.960 0.003 0.000 0.242 174 G HA3 -0.210 3.753 3.960 0.003 0.000 0.242 174 G C 0.005 174.960 174.900 0.092 0.000 0.982 174 G CA 0.205 45.376 45.100 0.117 0.000 0.662 174 G HN 0.397 nan 8.290 nan 0.000 0.527 175 K N 0.572 121.005 120.400 0.056 0.000 2.270 175 K HA 0.323 4.645 4.320 0.003 0.000 0.276 175 K C 0.577 177.247 176.600 0.117 0.000 1.023 175 K CA -0.146 56.186 56.287 0.076 0.000 0.955 175 K CB 0.813 33.347 32.500 0.056 0.000 0.975 175 K HN 0.516 nan 8.250 nan 0.000 0.471 176 Q N 1.593 121.487 119.800 0.158 0.000 2.377 176 Q HA 0.245 4.587 4.340 0.003 0.000 0.249 176 Q C -0.469 175.745 176.000 0.357 0.000 1.005 176 Q CA -0.457 55.490 55.803 0.241 0.000 0.912 176 Q CB 1.047 29.895 28.738 0.183 0.000 1.223 176 Q HN 0.207 nan 8.270 nan 0.000 0.459 177 V N 3.678 123.786 119.914 0.324 0.000 2.532 177 V HA 0.396 4.518 4.120 0.003 0.000 0.295 177 V C -0.459 175.706 176.094 0.118 0.000 1.041 177 V CA -0.856 61.584 62.300 0.232 0.000 0.926 177 V CB 1.445 33.378 31.823 0.184 0.000 0.992 177 V HN 0.547 nan 8.190 nan 0.000 0.457 178 L N 5.799 126.882 121.223 -0.233 0.000 2.346 178 L HA 0.697 5.039 4.340 0.003 0.000 0.274 178 L C -0.732 176.042 176.870 -0.160 0.000 1.007 178 L CA 0.006 54.551 54.840 -0.491 0.000 0.818 178 L CB 1.532 42.828 42.059 -1.273 0.000 1.284 178 L HN 0.559 nan 8.230 nan 0.000 0.424 179 I N 4.951 125.459 120.570 -0.102 0.000 2.410 179 I HA 0.603 4.775 4.170 0.003 0.000 0.286 179 I C -0.382 175.695 176.117 -0.067 0.000 1.009 179 I CA -0.570 60.712 61.300 -0.030 0.000 1.111 179 I CB 1.794 39.793 38.000 -0.002 0.000 1.262 179 I HN 0.770 nan 8.210 nan 0.000 0.443 180 A N 5.418 128.196 122.820 -0.070 0.000 2.267 180 A HA 0.920 5.242 4.320 0.003 0.000 0.315 180 A C -0.104 177.422 177.584 -0.096 0.000 1.297 180 A CA -0.054 51.933 52.037 -0.084 0.000 0.865 180 A CB 0.798 19.745 19.000 -0.088 0.000 1.165 180 A HN 0.864 nan 8.150 nan 0.000 0.513 181 A N 2.437 125.181 122.820 -0.126 0.000 4.367 181 A HA 0.860 5.182 4.320 0.003 0.000 0.174 181 A C -0.563 176.813 177.584 -0.347 0.000 0.690 181 A CA -0.442 51.488 52.037 -0.178 0.000 0.856 181 A CB 0.692 19.704 19.000 0.019 0.000 1.848 181 A HN 0.795 nan 8.150 nan 0.000 0.887 182 H N -1.385 117.737 119.070 0.087 0.000 2.797 182 H HA 0.433 4.991 4.556 0.003 0.000 0.372 182 H C 1.312 176.675 175.328 0.059 0.000 1.168 182 H CA -0.127 56.004 56.048 0.138 0.000 1.163 182 H CB 1.708 31.564 29.762 0.157 0.000 1.778 182 H HN 0.819 nan 8.280 nan 0.000 0.551 183 G N 0.860 109.764 108.800 0.174 0.000 2.491 183 G HA2 -0.303 3.659 3.960 0.003 0.000 0.218 183 G HA3 -0.303 3.659 3.960 0.003 0.000 0.218 183 G C 1.105 176.073 174.900 0.114 0.000 1.180 183 G CA 0.764 45.927 45.100 0.105 0.000 0.774 183 G HN 0.528 nan 8.290 nan 0.000 0.562 184 N N 0.512 119.295 118.700 0.138 0.000 2.395 184 N HA -0.051 4.691 4.740 0.003 0.000 0.175 184 N C 2.565 178.119 175.510 0.074 0.000 1.029 184 N CA 1.236 54.341 53.050 0.092 0.000 0.897 184 N CB -0.057 38.468 38.487 0.063 0.000 0.991 184 N HN 0.470 nan 8.380 nan 0.000 0.441 185 S N 0.790 116.548 115.700 0.097 0.000 2.428 185 S HA 0.068 4.540 4.470 0.003 0.000 0.230 185 S C 2.055 176.668 174.600 0.022 0.000 1.014 185 S CA 0.343 58.578 58.200 0.059 0.000 0.957 185 S CB -0.475 62.773 63.200 0.081 0.000 0.784 185 S HN 0.159 nan 8.310 nan 0.000 0.499 186 L N 0.628 121.871 121.223 0.033 0.000 2.109 186 L HA 0.089 4.431 4.340 0.003 0.000 0.207 186 L C 3.068 179.923 176.870 -0.026 0.000 1.086 186 L CA 0.956 55.788 54.840 -0.014 0.000 0.760 186 L CB -0.394 41.664 42.059 -0.001 0.000 0.910 186 L HN 0.238 nan 8.230 nan 0.000 0.437 187 R N 0.095 120.602 120.500 0.012 0.000 2.096 187 R HA -0.148 4.194 4.340 0.003 0.000 0.235 187 R C 2.468 178.769 176.300 0.003 0.000 1.127 187 R CA 1.371 57.479 56.100 0.014 0.000 0.968 187 R CB -0.476 29.853 30.300 0.049 0.000 0.861 187 R HN 0.357 nan 8.270 nan 0.000 0.440 188 A N 1.090 123.916 122.820 0.011 0.000 1.858 188 A HA -0.177 4.145 4.320 0.003 0.000 0.216 188 A C 2.065 179.624 177.584 -0.043 0.000 1.190 188 A CA 1.205 53.248 52.037 0.009 0.000 0.617 188 A CB -0.565 18.439 19.000 0.006 0.000 0.827 188 A HN 0.246 nan 8.150 nan 0.000 0.443 189 L N -0.086 121.078 121.223 -0.099 0.000 2.046 189 L HA -0.085 4.257 4.340 0.003 0.000 0.208 189 L C 2.230 178.957 176.870 -0.238 0.000 1.077 189 L CA 1.713 56.438 54.840 -0.192 0.000 0.747 189 L CB -0.426 41.497 42.059 -0.227 0.000 0.896 189 L HN 0.437 nan 8.230 nan 0.000 0.432 190 I N -0.593 119.842 120.570 -0.224 0.000 2.286 190 I HA -0.312 3.861 4.170 0.003 0.000 0.248 190 I C 2.534 178.542 176.117 -0.182 0.000 1.115 190 I CA 1.329 62.470 61.300 -0.264 0.000 1.392 190 I CB -0.385 37.506 38.000 -0.181 0.000 1.065 190 I HN 0.311 nan 8.210 nan 0.000 0.418 191 K N 0.519 120.857 120.400 -0.104 0.000 2.063 191 K HA -0.271 4.051 4.320 0.003 0.000 0.208 191 K C 2.356 178.900 176.600 -0.093 0.000 1.048 191 K CA 1.834 58.075 56.287 -0.076 0.000 0.928 191 K CB -0.252 32.235 32.500 -0.022 0.000 0.713 191 K HN 0.302 nan 8.250 nan 0.000 0.442 192 Y N 1.131 121.309 120.300 -0.203 0.000 2.184 192 Y HA -0.112 4.439 4.550 0.002 0.000 0.290 192 Y C 1.691 177.422 175.900 -0.281 0.000 1.129 192 Y CA 1.346 59.310 58.100 -0.227 0.000 1.144 192 Y CB -0.189 38.105 38.460 -0.277 0.000 0.995 192 Y HN -0.032 nan 8.280 nan 0.000 0.513 193 L N 0.006 120.952 121.223 -0.462 0.000 2.046 193 L HA -0.191 4.151 4.340 0.003 0.000 0.208 193 L C 1.570 178.213 176.870 -0.377 0.000 1.077 193 L CA 1.586 56.087 54.840 -0.565 0.000 0.747 193 L CB -0.474 41.208 42.059 -0.628 0.000 0.896 193 L HN 0.170 nan 8.230 nan 0.000 0.432 194 D N -0.014 120.235 120.400 -0.252 0.000 2.340 194 D HA 0.070 4.712 4.640 0.003 0.000 0.220 194 D C 1.312 177.533 176.300 -0.132 0.000 1.039 194 D CA 0.817 54.749 54.000 -0.113 0.000 0.866 194 D CB 0.281 41.066 40.800 -0.025 0.000 0.913 194 D HN 0.342 nan 8.370 nan 0.000 0.523 195 G N 1.790 110.466 108.800 -0.207 0.000 2.323 195 G HA2 -0.306 3.656 3.960 0.003 0.000 0.292 195 G HA3 -0.306 3.656 3.960 0.003 0.000 0.292 195 G C 0.351 175.185 174.900 -0.110 0.000 1.040 195 G CA -0.024 44.978 45.100 -0.164 0.000 0.942 195 G HN 0.364 nan 8.290 nan 0.000 0.506 196 I N 1.241 121.746 120.570 -0.108 0.000 2.529 196 I HA 0.279 4.451 4.170 0.003 0.000 0.284 196 I C 1.446 177.491 176.117 -0.119 0.000 1.082 196 I CA 0.076 61.321 61.300 -0.091 0.000 1.406 196 I CB 1.119 39.072 38.000 -0.079 0.000 1.405 196 I HN 0.433 nan 8.210 nan 0.000 0.548 197 S N 3.330 118.963 115.700 -0.112 0.000 2.600 197 S HA 0.086 4.558 4.470 0.003 0.000 0.265 197 S C 0.695 175.157 174.600 -0.230 0.000 1.325 197 S CA -0.612 57.501 58.200 -0.144 0.000 1.002 197 S CB 1.082 64.223 63.200 -0.098 0.000 0.921 197 S HN 0.587 nan 8.310 nan 0.000 0.554 198 D N 1.507 121.716 120.400 -0.319 0.000 2.149 198 D HA -0.057 4.585 4.640 0.003 0.000 0.198 198 D C 2.120 178.267 176.300 -0.255 0.000 0.990 198 D CA 1.906 55.594 54.000 -0.521 0.000 0.839 198 D CB -0.864 39.653 40.800 -0.471 0.000 0.948 198 D HN 0.701 nan 8.370 nan 0.000 0.460 199 A N 0.738 123.478 122.820 -0.132 0.000 1.929 199 A HA -0.131 4.191 4.320 0.003 0.000 0.216 199 A C 1.717 179.274 177.584 -0.046 0.000 1.176 199 A CA 1.300 53.302 52.037 -0.059 0.000 0.628 199 A CB -0.174 18.805 19.000 -0.035 0.000 0.816 199 A HN -0.013 nan 8.150 nan 0.000 0.444 200 D N -0.581 119.783 120.400 -0.061 0.000 2.224 200 D HA -0.052 4.590 4.640 0.003 0.000 0.205 200 D C 1.537 177.819 176.300 -0.030 0.000 0.965 200 D CA 0.590 54.568 54.000 -0.037 0.000 0.852 200 D CB -0.154 40.622 40.800 -0.040 0.000 0.947 200 D HN 0.398 nan 8.370 nan 0.000 0.494 201 I N 0.328 120.865 120.570 -0.055 0.000 2.830 201 I HA -0.158 4.014 4.170 0.003 0.000 0.263 201 I C 1.826 177.955 176.117 0.021 0.000 1.230 201 I CA 0.595 61.880 61.300 -0.025 0.000 1.480 201 I CB 0.174 38.144 38.000 -0.049 0.000 1.095 201 I HN -0.217 nan 8.210 nan 0.000 0.455 202 V N 0.506 120.436 119.914 0.026 0.000 2.626 202 V HA -0.124 3.998 4.120 0.003 0.000 0.252 202 V C 2.216 178.344 176.094 0.058 0.000 1.067 202 V CA 1.718 64.052 62.300 0.056 0.000 1.081 202 V CB -1.249 30.607 31.823 0.055 0.000 0.686 202 V HN 0.599 nan 8.190 nan 0.000 0.468 203 G N -0.699 108.128 108.800 0.045 0.000 3.088 203 G HA2 0.178 4.140 3.960 0.003 0.000 0.217 203 G HA3 0.178 4.140 3.960 0.003 0.000 0.217 203 G C 0.295 175.227 174.900 0.054 0.000 1.159 203 G CA -0.206 44.923 45.100 0.048 0.000 0.760 203 G HN 0.394 nan 8.290 nan 0.000 0.550 204 L N 1.177 122.432 121.223 0.054 0.000 2.319 204 L HA 0.484 4.826 4.340 0.003 0.000 0.280 204 L C -0.772 176.141 176.870 0.072 0.000 1.099 204 L CA -0.636 54.240 54.840 0.061 0.000 0.828 204 L CB 0.499 42.585 42.059 0.045 0.000 1.150 204 L HN 0.059 nan 8.230 nan 0.000 0.442 205 N N 5.153 123.902 118.700 0.082 0.000 2.258 205 N HA 0.587 5.329 4.740 0.003 0.000 0.299 205 N C -1.336 174.231 175.510 0.094 0.000 1.047 205 N CA -0.570 52.528 53.050 0.079 0.000 0.814 205 N CB 1.944 40.470 38.487 0.065 0.000 1.413 205 N HN 0.488 nan 8.380 nan 0.000 0.478 206 I N 2.503 123.121 120.570 0.080 0.000 2.362 206 I HA 0.378 4.550 4.170 0.003 0.000 0.289 206 I C -2.040 174.082 176.117 0.008 0.000 0.994 206 I CA -2.055 59.300 61.300 0.091 0.000 1.158 206 I CB 1.425 39.479 38.000 0.090 0.000 1.315 206 I HN 0.286 nan 8.210 nan 0.000 0.451 207 P HA 0.115 nan 4.420 nan 0.000 0.271 207 P C -0.968 176.263 177.300 -0.115 0.000 1.218 207 P CA -0.321 62.711 63.100 -0.113 0.000 0.780 207 P CB 0.314 31.880 31.700 -0.224 0.000 0.901 208 N N 0.585 119.213 118.700 -0.120 0.000 2.454 208 N HA 0.314 5.056 4.740 0.003 0.000 0.260 208 N C 1.262 176.710 175.510 -0.104 0.000 1.218 208 N CA 1.095 54.057 53.050 -0.146 0.000 0.904 208 N CB -0.239 38.181 38.487 -0.112 0.000 1.065 208 N HN 0.759 nan 8.380 nan 0.000 0.462 209 G N 0.584 109.329 108.800 -0.091 0.000 2.179 209 G HA2 -0.248 3.714 3.960 0.003 0.000 0.257 209 G HA3 -0.248 3.714 3.960 0.003 0.000 0.257 209 G C -0.332 174.546 174.900 -0.037 0.000 1.010 209 G CA 0.006 45.077 45.100 -0.048 0.000 0.736 209 G HN 0.445 nan 8.290 nan 0.000 0.513 210 V N 1.179 121.068 119.914 -0.042 0.000 2.378 210 V HA 0.447 4.569 4.120 0.003 0.000 0.288 210 V C -1.870 174.277 176.094 0.088 0.000 1.016 210 V CA -1.901 60.385 62.300 -0.025 0.000 0.840 210 V CB 2.005 33.719 31.823 -0.181 0.000 0.994 210 V HN 0.096 nan 8.190 nan 0.000 0.431 211 P HA 0.158 nan 4.420 nan 0.000 0.267 211 P C -0.822 176.584 177.300 0.177 0.000 1.205 211 P CA -0.167 62.988 63.100 0.092 0.000 0.765 211 P CB 0.572 32.280 31.700 0.014 0.000 0.828 212 L N 5.824 127.116 121.223 0.114 0.000 2.316 212 L HA 0.361 4.703 4.340 0.003 0.000 0.280 212 L C -1.058 175.771 176.870 -0.068 0.000 1.006 212 L CA -0.499 54.334 54.840 -0.012 0.000 0.836 212 L CB 1.327 43.362 42.059 -0.040 0.000 1.221 212 L HN 0.030 nan 8.230 nan 0.000 0.418 213 V N 6.014 125.773 119.914 -0.259 0.000 2.383 213 V HA 0.332 4.454 4.120 0.003 0.000 0.275 213 V C -0.591 175.256 176.094 -0.412 0.000 1.036 213 V CA -0.421 61.697 62.300 -0.303 0.000 0.889 213 V CB 0.844 32.369 31.823 -0.496 0.000 0.985 213 V HN 0.560 nan 8.190 nan 0.000 0.459 214 Y N 2.726 122.931 120.300 -0.160 0.000 2.328 214 Y HA 0.399 4.952 4.550 0.004 0.000 0.337 214 Y C 0.728 176.639 175.900 0.019 0.000 1.008 214 Y CA -0.391 57.670 58.100 -0.064 0.000 1.129 214 Y CB 1.360 39.806 38.460 -0.022 0.000 1.185 214 Y HN 0.612 nan 8.280 nan 0.000 0.476 215 E N 5.018 125.285 120.200 0.111 0.000 2.174 215 E HA 0.460 4.812 4.350 0.003 0.000 0.282 215 E C -1.195 175.530 176.600 0.208 0.000 0.992 215 E CA -0.500 56.002 56.400 0.171 0.000 0.803 215 E CB 1.374 31.165 29.700 0.152 0.000 1.090 215 E HN 0.495 nan 8.360 nan 0.000 0.396 216 L N 2.774 124.143 121.223 0.243 0.000 2.346 216 L HA 0.361 4.703 4.340 0.003 0.000 0.274 216 L C 0.154 177.155 176.870 0.219 0.000 1.007 216 L CA -1.170 53.827 54.840 0.263 0.000 0.818 216 L CB 1.281 43.547 42.059 0.344 0.000 1.284 216 L HN 0.577 nan 8.230 nan 0.000 0.424 217 D N 1.038 121.542 120.400 0.173 0.000 2.478 217 D HA 0.186 4.828 4.640 0.003 0.000 0.274 217 D C 1.076 177.474 176.300 0.164 0.000 1.234 217 D CA 0.176 54.239 54.000 0.106 0.000 1.069 217 D CB 0.464 41.309 40.800 0.073 0.000 1.113 217 D HN 0.584 nan 8.370 nan 0.000 0.571 218 E N -0.632 119.621 120.200 0.088 0.000 2.160 218 E HA -0.137 4.215 4.350 0.003 0.000 0.195 218 E C 1.889 178.625 176.600 0.227 0.000 0.991 218 E CA 1.823 58.312 56.400 0.149 0.000 0.810 218 E CB -0.815 28.923 29.700 0.063 0.000 0.742 218 E HN 0.381 nan 8.360 nan 0.000 0.466 219 S N -0.722 115.078 115.700 0.168 0.000 2.597 219 S HA 0.392 4.864 4.470 0.003 0.000 0.224 219 S C 0.667 175.371 174.600 0.173 0.000 0.955 219 S CA 0.243 58.531 58.200 0.146 0.000 0.933 219 S CB -0.171 63.088 63.200 0.099 0.000 0.788 219 S HN 0.576 nan 8.310 nan 0.000 0.488 220 L N 0.616 121.979 121.223 0.233 0.000 4.140 220 L HA -0.161 4.181 4.340 0.003 0.000 0.406 220 L C -0.408 176.576 176.870 0.190 0.000 1.175 220 L CA 0.000 54.996 54.840 0.259 0.000 0.939 220 L CB -2.614 39.627 42.059 0.304 0.000 2.105 220 L HN 0.227 nan 8.230 nan 0.000 0.803 221 T N 0.527 115.164 114.554 0.138 0.000 2.845 221 T HA 0.442 4.794 4.350 0.003 0.000 0.288 221 T C -2.180 172.586 174.700 0.110 0.000 0.980 221 T CA -1.168 60.978 62.100 0.077 0.000 1.071 221 T CB 1.509 70.406 68.868 0.049 0.000 0.941 221 T HN -0.113 nan 8.240 nan 0.000 0.487 222 P HA 0.224 nan 4.420 nan 0.000 0.267 222 P C 0.297 177.676 177.300 0.132 0.000 1.205 222 P CA -0.005 63.211 63.100 0.194 0.000 0.765 222 P CB 0.468 32.342 31.700 0.291 0.000 0.828 223 I N 3.184 123.826 120.570 0.120 0.000 2.429 223 I HA 0.034 4.206 4.170 0.003 0.000 0.247 223 I C 1.228 177.371 176.117 0.043 0.000 1.099 223 I CA 1.031 62.374 61.300 0.073 0.000 1.422 223 I CB -0.059 37.983 38.000 0.070 0.000 1.112 223 I HN 0.427 nan 8.210 nan 0.000 0.430 224 R N 0.278 120.798 120.500 0.033 0.000 2.741 224 R HA 0.445 4.787 4.340 0.003 0.000 0.274 224 R C -1.242 174.956 176.300 -0.171 0.000 1.029 224 R CA -0.869 55.194 56.100 -0.062 0.000 0.880 224 R CB 1.120 31.416 30.300 -0.006 0.000 1.264 224 R HN 0.105 nan 8.270 nan 0.000 0.465 225 H N -0.985 117.903 119.070 -0.303 0.000 3.037 225 H HA 0.574 5.132 4.556 0.003 0.000 0.355 225 H C -1.644 173.469 175.328 -0.358 0.000 1.263 225 H CA -0.898 54.745 56.048 -0.676 0.000 1.129 225 H CB 2.166 31.076 29.762 -1.419 0.000 1.861 225 H HN 0.795 nan 8.280 nan 0.000 0.546 226 Y N -1.053 119.112 120.300 -0.225 0.000 2.521 226 Y HA 0.419 4.972 4.550 0.004 0.000 0.326 226 Y C -1.974 173.846 175.900 -0.133 0.000 1.176 226 Y CA -1.447 56.550 58.100 -0.171 0.000 1.079 226 Y CB 0.188 38.595 38.460 -0.089 0.000 1.341 226 Y HN 0.478 nan 8.280 nan 0.000 0.456 227 Y N 2.489 122.883 120.300 0.156 0.000 2.379 227 Y HA 0.414 4.966 4.550 0.004 0.000 0.337 227 Y C 0.449 176.448 175.900 0.165 0.000 1.238 227 Y CA -0.503 57.660 58.100 0.105 0.000 1.405 227 Y CB 0.593 39.096 38.460 0.072 0.000 1.310 227 Y HN 0.565 nan 8.280 nan 0.000 0.569 228 L N 2.095 123.489 121.223 0.285 0.000 2.334 228 L HA 0.710 5.052 4.340 0.003 0.000 0.277 228 L C 0.587 177.536 176.870 0.130 0.000 1.075 228 L CA -0.209 54.744 54.840 0.190 0.000 0.804 228 L CB 0.927 43.046 42.059 0.100 0.000 1.174 228 L HN 0.905 nan 8.230 nan 0.000 0.438 229 G N 0.000 108.861 108.800 0.101 0.000 5.446 229 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 229 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 229 G CA 0.000 45.136 45.100 0.061 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925