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 2vom_1_C DATA FIRST_RESID 3 DATA SEQUENCE SRKFFVGGNW KMNGRKQSLG ELIGTLNAAK VPADTEVVCA PPTAYIDFAR DATA SEQUENCE QKLDPKIAVA AQNCYKVTNG AFTGEISPGM IKDCGATWVV LGHSERRHVF DATA SEQUENCE GDSDELIGQK VAHALAEGLG VIACIGEKLD EREAGITEKV VFEQTKVIAD DATA SEQUENCE NVKDWSKVVL AYEPVWAIGT GKTATPQQAQ EVHEKLRGWL KSNVSDAVAQ DATA SEQUENCE STRIIYGGSV TGATCKELAS QPDVDGFLVG GASLKPEFVD IINAK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.639 174.600 0.065 0.000 1.055 3 S CA 0.000 58.229 58.200 0.048 0.000 1.107 3 S CB 0.000 63.224 63.200 0.040 0.000 0.593 4 R N 1.593 122.142 120.500 0.082 0.000 2.404 4 R HA 0.449 4.790 4.340 0.001 0.000 0.291 4 R C 0.024 176.406 176.300 0.137 0.000 1.025 4 R CA -0.815 55.345 56.100 0.100 0.000 0.991 4 R CB 1.157 31.513 30.300 0.094 0.000 1.053 4 R HN 0.589 nan 8.270 nan 0.000 0.479 5 K N 3.172 123.661 120.400 0.149 0.000 2.447 5 K HA -0.025 4.295 4.320 0.001 0.000 0.281 5 K C -0.533 176.213 176.600 0.244 0.000 1.031 5 K CA -0.110 56.288 56.287 0.185 0.000 1.019 5 K CB 0.334 32.941 32.500 0.179 0.000 0.918 5 K HN 0.345 nan 8.250 nan 0.000 0.476 6 F N 5.347 125.346 119.950 0.081 0.000 2.608 6 F HA 0.058 4.585 4.527 0.001 0.000 0.380 6 F C -0.622 175.256 175.800 0.129 0.000 1.083 6 F CA 0.263 58.307 58.000 0.073 0.000 1.266 6 F CB 0.094 39.112 39.000 0.030 0.000 1.076 6 F HN 0.440 nan 8.300 nan 0.000 0.574 7 F N 6.441 126.075 119.950 -0.528 0.000 2.477 7 F HA 0.608 5.136 4.527 0.001 0.000 0.335 7 F C -1.509 173.984 175.800 -0.511 0.000 1.130 7 F CA -0.778 56.989 58.000 -0.389 0.000 0.948 7 F CB 1.159 40.001 39.000 -0.264 0.000 1.154 7 F HN 0.100 nan 8.300 nan 0.000 0.439 8 V N 5.703 125.267 119.914 -0.583 0.000 2.409 8 V HA 0.596 4.716 4.120 0.001 0.000 0.290 8 V C 0.099 176.024 176.094 -0.281 0.000 1.017 8 V CA -0.636 61.498 62.300 -0.277 0.000 0.841 8 V CB 1.299 33.025 31.823 -0.161 0.000 1.003 8 V HN 0.939 nan 8.190 nan 0.000 0.426 9 G N 2.649 111.412 108.800 -0.061 0.000 2.379 9 G HA2 0.613 4.573 3.960 0.001 0.000 0.327 9 G HA3 0.613 4.573 3.960 0.001 0.000 0.327 9 G C -0.040 174.941 174.900 0.136 0.000 1.145 9 G CA -0.517 44.555 45.100 -0.046 0.000 0.905 9 G HN 0.937 nan 8.290 nan 0.000 0.466 10 G N 0.806 109.613 108.800 0.011 0.000 2.415 10 G HA2 0.372 4.332 3.960 0.001 0.000 0.317 10 G HA3 0.372 4.332 3.960 0.001 0.000 0.317 10 G C -0.489 174.301 174.900 -0.183 0.000 1.152 10 G CA -0.598 44.416 45.100 -0.144 0.000 0.956 10 G HN 0.531 nan 8.290 nan 0.000 0.458 11 N N 2.530 121.211 118.700 -0.031 0.000 2.469 11 N HA 0.130 4.870 4.740 0.001 0.000 0.239 11 N C 0.628 176.209 175.510 0.118 0.000 1.053 11 N CA -1.097 51.930 53.050 -0.038 0.000 0.937 11 N CB 0.473 38.962 38.487 0.003 0.000 1.163 11 N HN 0.504 nan 8.380 nan 0.000 0.509 12 W N 3.643 124.880 121.300 -0.105 0.000 2.699 12 W HA 0.125 4.785 4.660 0.001 0.000 0.249 12 W C 1.043 177.524 176.519 -0.063 0.000 1.280 12 W CA -0.343 56.947 57.345 -0.092 0.000 1.345 12 W CB -0.807 28.610 29.460 -0.072 0.000 1.128 12 W HN 0.522 nan 8.180 nan 0.000 0.642 13 K N -1.214 119.257 120.400 0.118 0.000 2.009 13 K HA -0.330 3.990 4.320 0.001 0.000 0.262 13 K C 0.394 177.040 176.600 0.077 0.000 1.647 13 K CA 1.345 57.651 56.287 0.031 0.000 0.655 13 K CB -1.442 31.061 32.500 0.006 0.000 0.797 13 K HN 0.011 nan 8.250 nan 0.000 0.855 14 M N 2.533 122.165 119.600 0.054 0.000 3.561 14 M HA 0.104 4.584 4.480 0.001 0.000 0.230 14 M C -1.085 175.261 176.300 0.075 0.000 1.387 14 M CA 0.053 55.393 55.300 0.066 0.000 1.570 14 M CB -0.352 32.274 32.600 0.043 0.000 1.057 14 M HN 0.275 nan 8.290 nan 0.000 0.607 15 N N 1.215 119.977 118.700 0.104 0.000 2.284 15 N HA 0.734 5.474 4.740 0.001 0.000 0.289 15 N C -0.459 175.079 175.510 0.046 0.000 1.179 15 N CA 0.169 53.252 53.050 0.055 0.000 0.774 15 N CB 2.185 40.677 38.487 0.007 0.000 1.548 15 N HN 0.664 nan 8.380 nan 0.000 0.473 16 G N 0.950 109.736 108.800 -0.023 0.000 2.746 16 G HA2 -0.149 3.811 3.960 0.001 0.000 0.685 16 G HA3 -0.149 3.811 3.960 0.001 0.000 0.685 16 G C -1.173 173.673 174.900 -0.089 0.000 1.350 16 G CA -0.744 44.295 45.100 -0.102 0.000 0.837 16 G HN 0.544 nan 8.290 nan 0.000 0.564 17 R N -0.486 119.867 120.500 -0.245 0.000 2.869 17 R HA 0.480 4.820 4.340 0.001 0.000 0.263 17 R C 1.338 177.301 176.300 -0.563 0.000 1.066 17 R CA -0.650 55.261 56.100 -0.315 0.000 0.960 17 R CB 0.908 31.130 30.300 -0.130 0.000 1.221 17 R HN 0.625 nan 8.270 nan 0.000 0.474 18 K N 0.951 120.954 120.400 -0.662 0.000 2.074 18 K HA -0.256 4.065 4.320 0.001 0.000 0.209 18 K C 1.871 178.315 176.600 -0.259 0.000 1.048 18 K CA 1.951 57.780 56.287 -0.763 0.000 0.926 18 K CB 0.139 32.147 32.500 -0.820 0.000 0.713 18 K HN 0.419 nan 8.250 nan 0.000 0.444 19 Q N 0.735 120.427 119.800 -0.180 0.000 2.020 19 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 19 Q C 2.130 178.079 176.000 -0.084 0.000 0.982 19 Q CA 2.419 58.173 55.803 -0.083 0.000 0.838 19 Q CB 0.019 28.713 28.738 -0.073 0.000 0.899 19 Q HN 0.366 nan 8.270 nan 0.000 0.423 20 S N -0.539 115.081 115.700 -0.133 0.000 2.387 20 S HA -0.093 4.378 4.470 0.001 0.000 0.226 20 S C 1.842 176.324 174.600 -0.197 0.000 1.026 20 S CA 0.707 58.817 58.200 -0.150 0.000 0.972 20 S CB -0.275 62.828 63.200 -0.163 0.000 0.814 20 S HN 0.286 nan 8.310 nan 0.000 0.477 21 L N 2.469 123.554 121.223 -0.230 0.000 2.056 21 L HA 0.226 4.567 4.340 0.001 0.000 0.207 21 L C 2.777 179.613 176.870 -0.058 0.000 1.078 21 L CA 1.606 56.286 54.840 -0.267 0.000 0.749 21 L CB -1.665 40.261 42.059 -0.222 0.000 0.901 21 L HN 0.493 nan 8.230 nan 0.000 0.433 22 G N -1.256 107.614 108.800 0.116 0.000 2.432 22 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 22 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 22 G C 1.562 176.471 174.900 0.016 0.000 1.135 22 G CA 0.838 46.022 45.100 0.140 0.000 0.767 22 G HN 0.488 nan 8.290 nan 0.000 0.550 23 E N -0.290 119.895 120.200 -0.025 0.000 2.072 23 E HA -0.085 4.265 4.350 0.001 0.000 0.190 23 E C 2.353 178.916 176.600 -0.061 0.000 0.982 23 E CA 0.690 57.065 56.400 -0.041 0.000 0.803 23 E CB -0.212 29.456 29.700 -0.054 0.000 0.755 23 E HN 0.280 nan 8.360 nan 0.000 0.453 24 L N 1.220 122.370 121.223 -0.123 0.000 2.012 24 L HA -0.153 4.188 4.340 0.001 0.000 0.210 24 L C 2.115 178.954 176.870 -0.053 0.000 1.073 24 L CA 1.656 56.406 54.840 -0.150 0.000 0.748 24 L CB -0.443 41.395 42.059 -0.368 0.000 0.891 24 L HN 0.270 nan 8.230 nan 0.000 0.431 25 I N -0.400 120.153 120.570 -0.029 0.000 2.208 25 I HA -0.250 3.921 4.170 0.001 0.000 0.245 25 I C 2.468 178.604 176.117 0.031 0.000 1.097 25 I CA 1.315 62.646 61.300 0.052 0.000 1.363 25 I CB -1.085 36.941 38.000 0.043 0.000 1.051 25 I HN 0.461 nan 8.210 nan 0.000 0.413 26 G N 0.145 108.949 108.800 0.005 0.000 2.440 26 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 26 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 26 G C 1.638 176.550 174.900 0.018 0.000 1.154 26 G CA 1.460 46.564 45.100 0.007 0.000 0.767 26 G HN 0.295 nan 8.290 nan 0.000 0.552 27 T N 1.377 115.943 114.554 0.020 0.000 2.746 27 T HA -0.019 4.331 4.350 0.001 0.000 0.267 27 T C 2.407 177.143 174.700 0.060 0.000 1.039 27 T CA 0.916 63.036 62.100 0.033 0.000 1.142 27 T CB -0.173 68.714 68.868 0.031 0.000 0.866 27 T HN 0.172 nan 8.240 nan 0.000 0.444 28 L N 1.000 122.277 121.223 0.090 0.000 2.109 28 L HA -0.043 4.297 4.340 0.001 0.000 0.207 28 L C 2.443 179.361 176.870 0.081 0.000 1.086 28 L CA 0.855 55.769 54.840 0.124 0.000 0.760 28 L CB -0.620 41.556 42.059 0.195 0.000 0.910 28 L HN 0.189 nan 8.230 nan 0.000 0.437 29 N N 0.573 119.308 118.700 0.058 0.000 2.309 29 N HA -0.099 4.642 4.740 0.001 0.000 0.182 29 N C 1.856 177.384 175.510 0.030 0.000 1.018 29 N CA 1.355 54.428 53.050 0.038 0.000 0.876 29 N CB -0.144 38.357 38.487 0.023 0.000 0.972 29 N HN 0.284 nan 8.380 nan 0.000 0.434 30 A N 0.533 123.371 122.820 0.029 0.000 1.968 30 A HA 0.300 4.621 4.320 0.001 0.000 0.217 30 A C 1.272 178.869 177.584 0.022 0.000 1.169 30 A CA 0.795 52.845 52.037 0.022 0.000 0.638 30 A CB -0.407 18.605 19.000 0.019 0.000 0.812 30 A HN 0.300 nan 8.150 nan 0.000 0.446 31 A N -0.187 122.651 122.820 0.029 0.000 2.313 31 A HA 0.496 4.817 4.320 0.001 0.000 0.261 31 A C 0.330 177.925 177.584 0.020 0.000 1.090 31 A CA -0.321 51.730 52.037 0.023 0.000 0.807 31 A CB 0.193 19.209 19.000 0.027 0.000 1.055 31 A HN 0.364 nan 8.150 nan 0.000 0.492 32 K N 1.414 121.821 120.400 0.013 0.000 2.240 32 K HA 0.445 4.765 4.320 0.001 0.000 0.271 32 K C -1.055 175.551 176.600 0.010 0.000 1.018 32 K CA -0.437 55.857 56.287 0.012 0.000 0.874 32 K CB 1.282 33.788 32.500 0.009 0.000 1.098 32 K HN 0.497 nan 8.250 nan 0.000 0.458 33 V N 6.865 126.787 119.914 0.014 0.000 2.427 33 V HA 0.234 4.355 4.120 0.001 0.000 0.268 33 V C -2.282 173.824 176.094 0.020 0.000 1.046 33 V CA -2.071 60.237 62.300 0.014 0.000 0.970 33 V CB 0.661 32.494 31.823 0.017 0.000 1.001 33 V HN 0.745 nan 8.190 nan 0.000 0.476 34 P HA 0.119 nan 4.420 nan 0.000 0.257 34 P C 0.951 178.273 177.300 0.036 0.000 1.269 34 P CA 0.764 63.878 63.100 0.022 0.000 1.122 34 P CB 0.427 32.137 31.700 0.017 0.000 1.285 35 A N 5.027 127.866 122.820 0.033 0.000 1.925 35 A HA -0.335 3.985 4.320 0.001 0.000 0.244 35 A C 1.762 179.380 177.584 0.057 0.000 1.963 35 A CA 2.734 54.795 52.037 0.041 0.000 0.753 35 A CB -1.749 17.271 19.000 0.034 0.000 0.842 35 A HN 0.604 nan 8.150 nan 0.000 0.530 36 D N -1.585 118.849 120.400 0.057 0.000 2.400 36 D HA 0.095 4.736 4.640 0.001 0.000 0.242 36 D C 0.277 176.652 176.300 0.124 0.000 1.077 36 D CA 1.105 55.152 54.000 0.078 0.000 0.943 36 D CB -0.549 40.285 40.800 0.056 0.000 0.882 36 D HN 0.329 nan 8.370 nan 0.000 0.529 37 T N -0.177 114.447 114.554 0.117 0.000 2.861 37 T HA 0.297 4.647 4.350 0.001 0.000 0.287 37 T C -1.012 173.728 174.700 0.067 0.000 1.003 37 T CA -0.885 61.306 62.100 0.152 0.000 0.977 37 T CB 2.149 71.123 68.868 0.177 0.000 0.996 37 T HN 0.145 nan 8.240 nan 0.000 0.448 38 E N 2.616 122.823 120.200 0.012 0.000 2.129 38 E HA 0.527 4.877 4.350 0.001 0.000 0.268 38 E C -1.180 175.216 176.600 -0.340 0.000 0.900 38 E CA -0.621 55.728 56.400 -0.085 0.000 0.755 38 E CB 0.750 30.469 29.700 0.031 0.000 1.117 38 E HN 0.312 nan 8.360 nan 0.000 0.410 39 V N 4.739 124.511 119.914 -0.236 0.000 2.472 39 V HA 0.457 4.577 4.120 0.001 0.000 0.290 39 V C -0.368 175.561 176.094 -0.276 0.000 1.037 39 V CA -0.701 61.449 62.300 -0.250 0.000 0.908 39 V CB 1.621 33.407 31.823 -0.063 0.000 0.985 39 V HN 0.512 nan 8.190 nan 0.000 0.454 40 V N 3.099 122.804 119.914 -0.348 0.000 2.686 40 V HA 0.431 4.551 4.120 0.001 0.000 0.306 40 V C -0.559 175.401 176.094 -0.223 0.000 1.065 40 V CA -0.492 61.616 62.300 -0.320 0.000 0.894 40 V CB 2.033 33.498 31.823 -0.596 0.000 1.004 40 V HN 0.970 nan 8.190 nan 0.000 0.424 41 C N 3.596 122.742 119.300 -0.256 0.000 2.351 41 C HA 0.846 5.306 4.460 0.001 0.000 0.326 41 C C 0.655 175.258 174.990 -0.645 0.000 1.272 41 C CA -0.614 58.095 59.018 -0.515 0.000 1.650 41 C CB 0.908 28.317 27.740 -0.551 0.000 2.257 41 C HN 1.005 nan 8.230 nan 0.000 0.505 42 A N 5.470 127.821 122.820 -0.780 0.000 2.511 42 A HA 0.699 5.020 4.320 0.001 0.000 0.340 42 A C -2.737 174.460 177.584 -0.645 0.000 1.396 42 A CA -1.064 50.658 52.037 -0.525 0.000 0.887 42 A CB 0.022 18.860 19.000 -0.271 0.000 1.145 42 A HN 0.650 nan 8.150 nan 0.000 0.497 43 P HA 0.416 nan 4.420 nan 0.000 0.278 43 P C -2.784 174.575 177.300 0.099 0.000 1.266 43 P CA -1.751 61.271 63.100 -0.131 0.000 0.807 43 P CB -0.012 31.699 31.700 0.017 0.000 1.094 44 P HA 0.021 nan 4.420 nan 0.000 0.269 44 P C 0.843 178.188 177.300 0.075 0.000 1.209 44 P CA 0.546 63.747 63.100 0.168 0.000 0.776 44 P CB -0.154 31.707 31.700 0.268 0.000 0.876 45 T N 1.830 116.373 114.554 -0.018 0.000 2.685 45 T HA -0.269 4.081 4.350 0.001 0.000 0.268 45 T C 1.698 176.349 174.700 -0.081 0.000 1.034 45 T CA 2.127 64.201 62.100 -0.044 0.000 1.149 45 T CB -0.725 68.104 68.868 -0.066 0.000 0.860 45 T HN 0.498 nan 8.240 nan 0.000 0.449 46 A N 0.065 122.756 122.820 -0.215 0.000 2.121 46 A HA -0.000 4.320 4.320 0.001 0.000 0.218 46 A C 1.275 178.652 177.584 -0.345 0.000 1.154 46 A CA 0.920 52.741 52.037 -0.360 0.000 0.679 46 A CB -0.568 18.072 19.000 -0.601 0.000 0.795 46 A HN 0.640 nan 8.150 nan 0.000 0.458 47 Y N -1.373 118.979 120.300 0.086 0.000 2.584 47 Y HA 0.357 4.908 4.550 0.001 0.000 0.254 47 Y C 1.492 177.509 175.900 0.196 0.000 1.177 47 Y CA -1.205 57.004 58.100 0.182 0.000 1.216 47 Y CB -0.431 38.179 38.460 0.248 0.000 1.172 47 Y HN 0.191 nan 8.280 nan 0.000 0.529 48 I N 0.015 120.706 120.570 0.202 0.000 2.163 48 I HA -0.309 3.862 4.170 0.001 0.000 0.243 48 I C 2.364 178.558 176.117 0.128 0.000 1.085 48 I CA 1.861 63.231 61.300 0.116 0.000 1.347 48 I CB -0.047 37.984 38.000 0.052 0.000 1.044 48 I HN 0.167 nan 8.210 nan 0.000 0.408 49 D N 0.777 121.262 120.400 0.143 0.000 2.092 49 D HA -0.267 4.373 4.640 0.001 0.000 0.193 49 D C 2.077 178.483 176.300 0.176 0.000 0.994 49 D CA 1.461 55.539 54.000 0.131 0.000 0.828 49 D CB -0.265 40.608 40.800 0.122 0.000 0.963 49 D HN 0.254 nan 8.370 nan 0.000 0.450 50 F N 1.217 121.242 119.950 0.125 0.000 2.091 50 F HA -0.196 4.332 4.527 0.001 0.000 0.299 50 F C 2.139 178.009 175.800 0.117 0.000 1.103 50 F CA 2.205 60.286 58.000 0.136 0.000 1.228 50 F CB -0.654 38.477 39.000 0.218 0.000 0.984 50 F HN 0.022 nan 8.300 nan 0.000 0.477 51 A N 0.287 123.175 122.820 0.113 0.000 1.902 51 A HA -0.205 4.116 4.320 0.001 0.000 0.217 51 A C 2.206 179.748 177.584 -0.070 0.000 1.181 51 A CA 1.805 53.842 52.037 0.000 0.000 0.623 51 A CB -0.801 18.270 19.000 0.119 0.000 0.818 51 A HN 0.408 nan 8.150 nan 0.000 0.443 52 R N 0.176 120.663 120.500 -0.023 0.000 2.096 52 R HA -0.112 4.228 4.340 0.001 0.000 0.235 52 R C 2.157 178.428 176.300 -0.049 0.000 1.127 52 R CA 2.100 58.186 56.100 -0.023 0.000 0.968 52 R CB -0.634 29.669 30.300 0.005 0.000 0.861 52 R HN 0.707 nan 8.270 nan 0.000 0.440 53 Q N -0.400 119.354 119.800 -0.077 0.000 2.119 53 Q HA -0.073 4.268 4.340 0.001 0.000 0.201 53 Q C 1.495 177.412 176.000 -0.138 0.000 0.972 53 Q CA 1.178 56.929 55.803 -0.087 0.000 0.847 53 Q CB 0.086 28.783 28.738 -0.069 0.000 0.903 53 Q HN 0.142 nan 8.270 nan 0.000 0.433 54 K N -0.122 120.128 120.400 -0.249 0.000 2.262 54 K HA 0.070 4.390 4.320 0.001 0.000 0.200 54 K C 0.472 177.001 176.600 -0.119 0.000 1.049 54 K CA 0.100 56.242 56.287 -0.243 0.000 0.979 54 K CB 0.030 32.254 32.500 -0.461 0.000 0.773 54 K HN 0.078 nan 8.250 nan 0.000 0.474 55 L N 2.515 123.689 121.223 -0.081 0.000 2.380 55 L HA 0.088 4.428 4.340 0.001 0.000 0.273 55 L C 0.108 176.973 176.870 -0.008 0.000 1.138 55 L CA -0.390 54.440 54.840 -0.017 0.000 0.832 55 L CB 0.474 42.536 42.059 0.006 0.000 1.124 55 L HN 0.091 nan 8.230 nan 0.000 0.454 56 D N 5.412 125.817 120.400 0.009 0.000 2.423 56 D HA 0.046 4.686 4.640 0.001 0.000 0.238 56 D C -1.371 174.939 176.300 0.017 0.000 1.142 56 D CA -0.643 53.364 54.000 0.012 0.000 0.884 56 D CB 1.050 41.862 40.800 0.020 0.000 1.199 56 D HN 0.405 nan 8.370 nan 0.000 0.438 57 P HA -0.226 nan 4.420 nan 0.000 0.220 57 P C 0.712 178.031 177.300 0.032 0.000 1.144 57 P CA 1.337 64.450 63.100 0.022 0.000 0.800 57 P CB -0.114 31.597 31.700 0.018 0.000 0.772 58 K N -0.314 120.105 120.400 0.031 0.000 2.283 58 K HA -0.014 4.307 4.320 0.001 0.000 0.202 58 K C 0.941 177.564 176.600 0.038 0.000 1.048 58 K CA 0.699 57.007 56.287 0.036 0.000 0.948 58 K CB -0.407 32.112 32.500 0.031 0.000 0.742 58 K HN 0.201 nan 8.250 nan 0.000 0.458 59 I N 1.906 122.499 120.570 0.037 0.000 2.354 59 I HA 0.247 4.417 4.170 0.001 0.000 0.292 59 I C -0.022 176.117 176.117 0.036 0.000 0.989 59 I CA -0.988 60.331 61.300 0.033 0.000 1.188 59 I CB 1.740 39.769 38.000 0.049 0.000 1.342 59 I HN 0.117 nan 8.210 nan 0.000 0.457 60 A N 6.353 129.199 122.820 0.043 0.000 2.286 60 A HA 0.742 5.062 4.320 0.001 0.000 0.286 60 A C -0.396 177.212 177.584 0.041 0.000 1.097 60 A CA -0.396 51.703 52.037 0.103 0.000 0.821 60 A CB 0.934 20.099 19.000 0.275 0.000 1.076 60 A HN 0.468 nan 8.150 nan 0.000 0.490 61 V N 0.260 120.218 119.914 0.074 0.000 2.628 61 V HA 0.711 4.832 4.120 0.001 0.000 0.306 61 V C 0.335 176.470 176.094 0.069 0.000 1.045 61 V CA -0.068 62.225 62.300 -0.011 0.000 0.905 61 V CB 1.469 33.276 31.823 -0.028 0.000 0.997 61 V HN 1.270 nan 8.190 nan 0.000 0.436 62 A N 3.083 125.892 122.820 -0.017 0.000 2.386 62 A HA 0.952 5.272 4.320 0.001 0.000 0.311 62 A C -0.141 177.435 177.584 -0.013 0.000 1.068 62 A CA -0.324 51.752 52.037 0.065 0.000 0.743 62 A CB 1.621 20.662 19.000 0.068 0.000 1.258 62 A HN 1.302 nan 8.150 nan 0.000 0.429 63 A N 0.580 123.417 122.820 0.028 0.000 2.302 63 A HA 0.522 4.842 4.320 0.001 0.000 0.285 63 A C 0.519 178.098 177.584 -0.007 0.000 1.105 63 A CA -0.326 51.710 52.037 -0.001 0.000 0.816 63 A CB 0.276 19.283 19.000 0.012 0.000 1.067 63 A HN 0.874 nan 8.150 nan 0.000 0.489 64 Q N -0.229 119.552 119.800 -0.031 0.000 2.403 64 Q HA 0.088 4.429 4.340 0.001 0.000 0.203 64 Q C -0.190 175.797 176.000 -0.021 0.000 0.932 64 Q CA 0.449 56.227 55.803 -0.040 0.000 0.945 64 Q CB 0.120 28.814 28.738 -0.073 0.000 1.045 64 Q HN 0.735 nan 8.270 nan 0.000 0.511 65 N N -0.997 117.697 118.700 -0.009 0.000 3.951 65 N HA 0.213 4.953 4.740 0.001 0.000 0.222 65 N C -2.011 173.507 175.510 0.013 0.000 1.352 65 N CA -0.467 52.584 53.050 0.001 0.000 0.852 65 N CB 0.913 39.385 38.487 -0.025 0.000 1.444 65 N HN 0.113 nan 8.380 nan 0.000 0.473 66 C N -1.120 118.201 119.300 0.034 0.000 3.259 66 C HA 0.726 5.186 4.460 0.001 0.000 0.344 66 C C -1.333 173.725 174.990 0.114 0.000 1.401 66 C CA -1.011 58.045 59.018 0.063 0.000 1.219 66 C CB 0.111 27.883 27.740 0.052 0.000 1.521 66 C HN 0.714 nan 8.230 nan 0.000 0.455 67 Y N 1.599 121.872 120.300 -0.044 0.000 2.565 67 Y HA 0.596 5.146 4.550 0.001 0.000 0.325 67 Y C 1.585 177.433 175.900 -0.085 0.000 1.221 67 Y CA -0.459 57.572 58.100 -0.115 0.000 1.316 67 Y CB 1.268 39.602 38.460 -0.209 0.000 1.404 67 Y HN 0.867 nan 8.280 nan 0.000 0.527 68 K N 0.615 120.477 120.400 -0.898 0.000 2.404 68 K HA 0.328 4.649 4.320 0.001 0.000 0.194 68 K C -0.830 175.288 176.600 -0.805 0.000 1.023 68 K CA 0.412 56.303 56.287 -0.661 0.000 1.094 68 K CB -0.350 31.713 32.500 -0.729 0.000 0.841 68 K HN 0.253 nan 8.250 nan 0.000 0.523 69 V N -3.723 115.802 119.914 -0.648 0.000 3.040 69 V HA 0.272 4.392 4.120 0.001 0.000 0.312 69 V C 1.067 177.035 176.094 -0.210 0.000 1.115 69 V CA -0.956 60.975 62.300 -0.615 0.000 0.998 69 V CB 1.495 33.199 31.823 -0.199 0.000 1.042 69 V HN 0.045 nan 8.190 nan 0.000 0.433 70 T N 1.141 115.674 114.554 -0.034 0.000 2.867 70 T HA 0.079 4.429 4.350 0.001 0.000 0.268 70 T C 0.693 175.481 174.700 0.147 0.000 1.057 70 T CA 1.538 63.761 62.100 0.204 0.000 1.136 70 T CB -0.554 68.434 68.868 0.199 0.000 0.874 70 T HN 0.804 nan 8.240 nan 0.000 0.466 71 N N -0.980 117.801 118.700 0.135 0.000 2.708 71 N HA 0.581 5.322 4.740 0.001 0.000 0.257 71 N C -0.630 175.009 175.510 0.214 0.000 1.373 71 N CA -0.103 53.034 53.050 0.146 0.000 0.843 71 N CB 1.943 40.485 38.487 0.091 0.000 1.503 71 N HN 0.412 nan 8.380 nan 0.000 0.504 72 G N -0.911 108.009 108.800 0.199 0.000 2.320 72 G HA2 0.456 4.416 3.960 0.001 0.000 0.297 72 G HA3 0.456 4.416 3.960 0.001 0.000 0.297 72 G C -1.722 173.090 174.900 -0.146 0.000 1.344 72 G CA -0.235 44.949 45.100 0.141 0.000 0.851 72 G HN 0.560 nan 8.290 nan 0.000 0.567 73 A N 0.070 122.526 122.820 -0.607 0.000 3.056 73 A HA 0.671 4.992 4.320 0.001 0.000 0.274 73 A C -0.766 176.198 177.584 -1.033 0.000 1.661 73 A CA -0.119 51.543 52.037 -0.625 0.000 1.363 73 A CB -1.119 17.584 19.000 -0.494 0.000 1.139 73 A HN 0.859 nan 8.150 nan 0.000 0.598 74 F N 0.518 120.401 119.950 -0.112 0.000 2.710 74 F HA 0.198 4.725 4.527 0.001 0.000 0.345 74 F C 0.640 176.334 175.800 -0.177 0.000 1.362 74 F CA -0.630 57.244 58.000 -0.210 0.000 1.175 74 F CB 0.581 39.349 39.000 -0.388 0.000 1.561 74 F HN 0.171 nan 8.300 nan 0.000 0.593 75 T N 1.083 115.607 114.554 -0.049 0.000 2.866 75 T HA 0.332 4.682 4.350 0.001 0.000 0.293 75 T C 1.210 175.883 174.700 -0.044 0.000 1.005 75 T CA 1.672 63.745 62.100 -0.046 0.000 1.162 75 T CB 0.467 69.302 68.868 -0.056 0.000 0.968 75 T HN 1.003 nan 8.240 nan 0.000 0.530 76 G N 2.733 111.506 108.800 -0.045 0.000 2.195 76 G HA2 -0.178 3.782 3.960 0.001 0.000 0.246 76 G HA3 -0.178 3.782 3.960 0.001 0.000 0.246 76 G C 0.005 174.863 174.900 -0.070 0.000 0.984 76 G CA -0.269 44.795 45.100 -0.060 0.000 0.633 76 G HN 0.624 nan 8.290 nan 0.000 0.525 77 E N 0.163 120.326 120.200 -0.062 0.000 2.232 77 E HA 0.757 5.107 4.350 0.001 0.000 0.264 77 E C 0.522 177.120 176.600 -0.004 0.000 0.973 77 E CA -0.341 56.021 56.400 -0.064 0.000 0.849 77 E CB 2.027 31.623 29.700 -0.175 0.000 1.198 77 E HN 0.879 nan 8.360 nan 0.000 0.407 78 I N -2.507 118.078 120.570 0.024 0.000 2.828 78 I HA 0.555 4.726 4.170 0.001 0.000 0.302 78 I C -0.277 175.894 176.117 0.090 0.000 1.101 78 I CA -0.862 60.466 61.300 0.046 0.000 1.031 78 I CB 2.286 40.298 38.000 0.021 0.000 1.231 78 I HN 0.377 nan 8.210 nan 0.000 0.427 79 S N 2.413 118.172 115.700 0.099 0.000 2.638 79 S HA 0.621 5.092 4.470 0.001 0.000 0.298 79 S C -2.206 172.442 174.600 0.080 0.000 1.111 79 S CA -1.438 56.843 58.200 0.136 0.000 1.027 79 S CB 1.586 64.892 63.200 0.177 0.000 1.064 79 S HN 0.571 nan 8.310 nan 0.000 0.525 80 P HA -0.005 nan 4.420 nan 0.000 0.218 80 P C 1.684 178.957 177.300 -0.045 0.000 1.148 80 P CA 1.606 64.679 63.100 -0.045 0.000 0.822 80 P CB -0.393 31.194 31.700 -0.189 0.000 0.784 81 G N -0.667 108.123 108.800 -0.015 0.000 2.440 81 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 81 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 81 G C 1.414 176.316 174.900 0.004 0.000 1.154 81 G CA 0.952 46.047 45.100 -0.008 0.000 0.767 81 G HN 0.232 nan 8.290 nan 0.000 0.552 82 M N -0.171 119.442 119.600 0.022 0.000 2.200 82 M HA 0.136 4.616 4.480 0.001 0.000 0.265 82 M C 2.512 178.819 176.300 0.011 0.000 1.066 82 M CA 0.920 56.232 55.300 0.020 0.000 1.127 82 M CB -0.278 32.339 32.600 0.029 0.000 1.379 82 M HN 0.174 nan 8.290 nan 0.000 0.420 83 I N 0.134 120.708 120.570 0.007 0.000 2.179 83 I HA -0.289 3.881 4.170 0.001 0.000 0.242 83 I C 2.502 178.616 176.117 -0.006 0.000 1.088 83 I CA 1.421 62.723 61.300 0.003 0.000 1.357 83 I CB -0.406 37.594 38.000 0.001 0.000 1.051 83 I HN 0.255 nan 8.210 nan 0.000 0.409 84 K N 0.398 120.785 120.400 -0.023 0.000 2.097 84 K HA -0.240 4.080 4.320 0.001 0.000 0.206 84 K C 1.737 178.327 176.600 -0.017 0.000 1.049 84 K CA 1.732 58.000 56.287 -0.032 0.000 0.933 84 K CB -0.139 32.328 32.500 -0.054 0.000 0.717 84 K HN 0.189 nan 8.250 nan 0.000 0.442 85 D N -0.065 120.330 120.400 -0.008 0.000 2.178 85 D HA -0.148 4.493 4.640 0.001 0.000 0.201 85 D C 1.114 177.418 176.300 0.007 0.000 0.980 85 D CA 0.958 54.958 54.000 0.000 0.000 0.842 85 D CB 0.057 40.861 40.800 0.006 0.000 0.948 85 D HN 0.191 nan 8.370 nan 0.000 0.472 86 C N -0.769 118.537 119.300 0.011 0.000 2.576 86 C HA 0.490 4.950 4.460 0.001 0.000 0.267 86 C C 1.882 176.883 174.990 0.017 0.000 1.364 86 C CA 0.437 59.468 59.018 0.021 0.000 1.723 86 C CB -0.880 26.877 27.740 0.029 0.000 1.778 86 C HN 0.626 nan 8.230 nan 0.000 0.572 87 G N 0.279 109.084 108.800 0.008 0.000 2.175 87 G HA2 -0.059 3.902 3.960 0.001 0.000 0.244 87 G HA3 -0.059 3.902 3.960 0.001 0.000 0.244 87 G C 0.125 175.031 174.900 0.011 0.000 0.982 87 G CA 0.149 45.252 45.100 0.006 0.000 0.641 87 G HN 0.890 nan 8.290 nan 0.000 0.527 88 A N 0.281 123.109 122.820 0.014 0.000 2.354 88 A HA 0.732 5.053 4.320 0.001 0.000 0.269 88 A C 1.358 178.951 177.584 0.015 0.000 1.109 88 A CA 1.222 53.278 52.037 0.032 0.000 0.800 88 A CB 0.520 19.539 19.000 0.033 0.000 1.045 88 A HN 1.391 nan 8.150 nan 0.000 0.489 89 T N -2.157 112.425 114.554 0.046 0.000 3.044 89 T HA 0.319 4.669 4.350 0.001 0.000 0.260 89 T C -0.249 174.293 174.700 -0.264 0.000 1.019 89 T CA -0.102 61.936 62.100 -0.103 0.000 0.921 89 T CB -0.270 68.519 68.868 -0.132 0.000 1.053 89 T HN 0.571 nan 8.240 nan 0.000 0.533 90 W N -0.096 121.200 121.300 -0.006 0.000 3.029 90 W HA 0.743 5.403 4.660 0.001 0.000 0.339 90 W C -1.385 175.126 176.519 -0.015 0.000 1.198 90 W CA -1.085 56.263 57.345 0.004 0.000 1.148 90 W CB 1.894 31.384 29.460 0.051 0.000 1.451 90 W HN -0.072 nan 8.180 nan 0.000 0.564 91 V N 2.228 122.311 119.914 0.281 0.000 2.808 91 V HA 0.638 4.759 4.120 0.001 0.000 0.308 91 V C -1.560 174.622 176.094 0.147 0.000 1.099 91 V CA -0.959 61.429 62.300 0.146 0.000 0.920 91 V CB 1.949 33.810 31.823 0.064 0.000 1.014 91 V HN 0.329 nan 8.190 nan 0.000 0.425 92 V N 7.894 127.866 119.914 0.097 0.000 2.406 92 V HA 0.489 4.609 4.120 0.001 0.000 0.272 92 V C -0.021 176.115 176.094 0.070 0.000 1.043 92 V CA -0.203 62.150 62.300 0.088 0.000 0.915 92 V CB 1.123 32.992 31.823 0.077 0.000 0.988 92 V HN 0.684 nan 8.190 nan 0.000 0.466 93 L N 3.774 125.034 121.223 0.061 0.000 2.365 93 L HA 0.739 5.080 4.340 0.001 0.000 0.273 93 L C 0.992 177.882 176.870 0.032 0.000 1.000 93 L CA -0.280 54.583 54.840 0.038 0.000 0.819 93 L CB 1.912 43.978 42.059 0.012 0.000 1.284 93 L HN 0.833 nan 8.230 nan 0.000 0.418 94 G N 0.373 109.191 108.800 0.029 0.000 2.136 94 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 94 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 94 G C 0.334 175.233 174.900 -0.001 0.000 0.989 94 G CA -0.024 45.076 45.100 0.001 0.000 0.682 94 G HN 0.780 nan 8.290 nan 0.000 0.522 95 H N 1.451 120.508 119.070 -0.022 0.000 3.038 95 H HA 0.196 4.753 4.556 0.001 0.000 0.338 95 H C 2.145 177.450 175.328 -0.038 0.000 1.041 95 H CA 1.249 57.286 56.048 -0.018 0.000 1.394 95 H CB 0.870 30.635 29.762 0.005 0.000 1.357 95 H HN 0.422 nan 8.280 nan 0.000 0.600 96 S N 3.229 118.727 115.700 -0.338 0.000 2.392 96 S HA -0.240 4.231 4.470 0.001 0.000 0.232 96 S C 1.635 176.302 174.600 0.112 0.000 1.041 96 S CA 1.729 59.873 58.200 -0.092 0.000 1.026 96 S CB -0.191 62.983 63.200 -0.044 0.000 0.845 96 S HN 0.773 nan 8.310 nan 0.000 0.465 97 E N 0.724 121.166 120.200 0.402 0.000 2.106 97 E HA -0.043 4.308 4.350 0.001 0.000 0.192 97 E C 2.478 179.254 176.600 0.293 0.000 0.984 97 E CA 0.839 57.430 56.400 0.319 0.000 0.806 97 E CB -0.008 29.887 29.700 0.326 0.000 0.750 97 E HN 0.339 nan 8.360 nan 0.000 0.458 98 R N 0.530 121.198 120.500 0.280 0.000 2.090 98 R HA 0.002 4.342 4.340 0.001 0.000 0.228 98 R C 2.158 178.522 176.300 0.107 0.000 1.110 98 R CA 1.021 57.276 56.100 0.258 0.000 0.973 98 R CB -0.399 29.989 30.300 0.148 0.000 0.869 98 R HN 0.178 nan 8.270 nan 0.000 0.440 99 R N -0.433 120.011 120.500 -0.093 0.000 2.055 99 R HA -0.039 4.301 4.340 0.001 0.000 0.228 99 R C 2.100 178.246 176.300 -0.256 0.000 1.143 99 R CA 1.527 57.466 56.100 -0.269 0.000 0.945 99 R CB -0.365 29.579 30.300 -0.594 0.000 0.841 99 R HN 0.464 nan 8.270 nan 0.000 0.429 100 H N -0.883 118.201 119.070 0.024 0.000 2.482 100 H HA 0.055 4.612 4.556 0.001 0.000 0.286 100 H C 1.766 177.044 175.328 -0.083 0.000 1.017 100 H CA 0.654 56.691 56.048 -0.019 0.000 1.322 100 H CB 0.455 30.205 29.762 -0.020 0.000 1.426 100 H HN -0.046 nan 8.280 nan 0.000 0.546 101 V N -0.670 119.198 119.914 -0.076 0.000 2.795 101 V HA -0.037 4.083 4.120 0.001 0.000 0.243 101 V C 0.691 176.419 176.094 -0.611 0.000 1.069 101 V CA 1.030 63.097 62.300 -0.387 0.000 1.089 101 V CB 0.001 31.462 31.823 -0.602 0.000 0.756 101 V HN 0.271 nan 8.190 nan 0.000 0.471 102 F N 0.691 120.655 119.950 0.024 0.000 2.653 102 F HA 0.539 5.066 4.527 0.001 0.000 0.304 102 F C 1.737 177.543 175.800 0.011 0.000 1.092 102 F CA 0.304 58.314 58.000 0.015 0.000 1.279 102 F CB -0.063 38.944 39.000 0.011 0.000 1.044 102 F HN 0.218 nan 8.300 nan 0.000 0.564 103 G N 0.895 109.750 108.800 0.091 0.000 2.249 103 G HA2 -0.284 3.676 3.960 0.001 0.000 0.273 103 G HA3 -0.284 3.676 3.960 0.001 0.000 0.273 103 G C -0.359 174.577 174.900 0.060 0.000 1.036 103 G CA -0.089 45.048 45.100 0.061 0.000 0.824 103 G HN 0.213 nan 8.290 nan 0.000 0.504 104 D N 1.007 121.441 120.400 0.057 0.000 2.401 104 D HA 0.418 5.059 4.640 0.001 0.000 0.254 104 D C 1.252 177.555 176.300 0.005 0.000 1.192 104 D CA 0.874 54.897 54.000 0.038 0.000 0.885 104 D CB 0.960 41.780 40.800 0.033 0.000 1.147 104 D HN 0.569 nan 8.370 nan 0.000 0.478 105 S N 1.791 117.498 115.700 0.011 0.000 2.603 105 S HA 0.134 4.604 4.470 0.001 0.000 0.268 105 S C 0.992 175.586 174.600 -0.009 0.000 1.317 105 S CA -0.738 57.464 58.200 0.003 0.000 1.012 105 S CB 1.569 64.776 63.200 0.011 0.000 0.926 105 S HN 0.306 nan 8.310 nan 0.000 0.539 106 D N 0.732 121.128 120.400 -0.007 0.000 2.117 106 D HA -0.152 4.489 4.640 0.001 0.000 0.197 106 D C 1.768 178.058 176.300 -0.016 0.000 0.987 106 D CA 1.520 55.514 54.000 -0.011 0.000 0.829 106 D CB -0.174 40.626 40.800 -0.001 0.000 0.961 106 D HN 0.883 nan 8.370 nan 0.000 0.460 107 E N 0.787 120.979 120.200 -0.012 0.000 2.038 107 E HA -0.172 4.179 4.350 0.001 0.000 0.195 107 E C 2.377 178.952 176.600 -0.042 0.000 1.000 107 E CA 0.571 56.960 56.400 -0.020 0.000 0.803 107 E CB -0.174 29.519 29.700 -0.012 0.000 0.750 107 E HN 0.190 nan 8.360 nan 0.000 0.448 108 L N 0.856 122.053 121.223 -0.043 0.000 2.083 108 L HA -0.174 4.166 4.340 0.001 0.000 0.209 108 L C 2.429 179.248 176.870 -0.086 0.000 1.083 108 L CA 1.155 55.950 54.840 -0.076 0.000 0.752 108 L CB -0.237 41.795 42.059 -0.045 0.000 0.899 108 L HN 0.332 nan 8.230 nan 0.000 0.433 109 I N -0.503 120.035 120.570 -0.053 0.000 2.226 109 I HA -0.220 3.950 4.170 0.001 0.000 0.245 109 I C 2.573 178.656 176.117 -0.057 0.000 1.100 109 I CA 1.273 62.544 61.300 -0.049 0.000 1.374 109 I CB -0.834 37.147 38.000 -0.033 0.000 1.057 109 I HN 0.314 nan 8.210 nan 0.000 0.413 110 G N 0.059 108.828 108.800 -0.051 0.000 2.422 110 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 110 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 110 G C 1.573 176.433 174.900 -0.066 0.000 1.146 110 G CA 0.440 45.510 45.100 -0.050 0.000 0.769 110 G HN 0.412 nan 8.290 nan 0.000 0.547 111 Q N 0.031 119.780 119.800 -0.086 0.000 2.079 111 Q HA -0.025 4.315 4.340 0.001 0.000 0.200 111 Q C 2.604 178.537 176.000 -0.112 0.000 0.974 111 Q CA 1.148 56.883 55.803 -0.112 0.000 0.840 111 Q CB -0.105 28.533 28.738 -0.166 0.000 0.898 111 Q HN 0.420 nan 8.270 nan 0.000 0.430 112 K N 0.057 120.383 120.400 -0.124 0.000 2.057 112 K HA -0.117 4.203 4.320 0.001 0.000 0.207 112 K C 2.123 178.695 176.600 -0.048 0.000 1.049 112 K CA 1.299 57.531 56.287 -0.092 0.000 0.931 112 K CB -0.116 32.333 32.500 -0.086 0.000 0.714 112 K HN 0.018 nan 8.250 nan 0.000 0.440 113 V N 1.601 121.478 119.914 -0.062 0.000 2.255 113 V HA -0.296 3.824 4.120 0.001 0.000 0.247 113 V C 2.422 178.465 176.094 -0.086 0.000 1.051 113 V CA 2.137 64.390 62.300 -0.078 0.000 1.018 113 V CB -0.820 30.946 31.823 -0.095 0.000 0.641 113 V HN 0.378 nan 8.190 nan 0.000 0.445 114 A N -0.951 121.828 122.820 -0.069 0.000 1.892 114 A HA -0.331 3.990 4.320 0.001 0.000 0.218 114 A C 2.268 179.835 177.584 -0.029 0.000 1.188 114 A CA 2.318 54.320 52.037 -0.058 0.000 0.631 114 A CB -1.016 17.960 19.000 -0.041 0.000 0.822 114 A HN 0.741 nan 8.150 nan 0.000 0.447 115 H N -0.491 118.514 119.070 -0.109 0.000 2.357 115 H HA -0.046 4.511 4.556 0.001 0.000 0.301 115 H C 2.359 177.633 175.328 -0.091 0.000 1.082 115 H CA 1.381 57.369 56.048 -0.101 0.000 1.342 115 H CB -0.052 29.638 29.762 -0.121 0.000 1.389 115 H HN 0.446 nan 8.280 nan 0.000 0.511 116 A N 1.274 123.989 122.820 -0.174 0.000 1.883 116 A HA -0.132 4.188 4.320 0.001 0.000 0.217 116 A C 2.698 180.155 177.584 -0.212 0.000 1.186 116 A CA 1.325 53.238 52.037 -0.207 0.000 0.624 116 A CB -0.868 18.068 19.000 -0.107 0.000 0.822 116 A HN 0.421 nan 8.150 nan 0.000 0.444 117 L N -0.906 120.212 121.223 -0.175 0.000 2.093 117 L HA -0.158 4.182 4.340 0.001 0.000 0.208 117 L C 3.040 179.810 176.870 -0.167 0.000 1.085 117 L CA 0.919 55.653 54.840 -0.176 0.000 0.755 117 L CB -0.506 41.450 42.059 -0.173 0.000 0.904 117 L HN 0.440 nan 8.230 nan 0.000 0.435 118 A N -0.565 122.158 122.820 -0.161 0.000 2.019 118 A HA -0.156 4.164 4.320 0.001 0.000 0.219 118 A C 2.064 179.550 177.584 -0.164 0.000 1.164 118 A CA 1.263 53.220 52.037 -0.134 0.000 0.644 118 A CB -0.233 18.715 19.000 -0.087 0.000 0.805 118 A HN 0.320 nan 8.150 nan 0.000 0.449 119 E N -1.328 118.725 120.200 -0.245 0.000 2.502 119 E HA 0.148 4.498 4.350 0.001 0.000 0.194 119 E C 1.228 177.726 176.600 -0.170 0.000 1.062 119 E CA 0.705 56.968 56.400 -0.228 0.000 0.867 119 E CB -0.053 29.454 29.700 -0.321 0.000 0.888 119 E HN 0.797 nan 8.360 nan 0.000 0.510 120 G N 0.967 109.665 108.800 -0.170 0.000 2.157 120 G HA2 -0.239 3.722 3.960 0.001 0.000 0.239 120 G HA3 -0.239 3.722 3.960 0.001 0.000 0.239 120 G C 0.005 174.782 174.900 -0.204 0.000 0.982 120 G CA 0.041 45.043 45.100 -0.163 0.000 0.650 120 G HN 0.159 nan 8.290 nan 0.000 0.527 121 L N 1.224 122.316 121.223 -0.218 0.000 2.421 121 L HA 0.750 5.091 4.340 0.001 0.000 0.263 121 L C 1.274 177.934 176.870 -0.350 0.000 1.122 121 L CA 0.301 54.988 54.840 -0.256 0.000 0.804 121 L CB 1.080 43.035 42.059 -0.173 0.000 1.150 121 L HN 0.297 nan 8.230 nan 0.000 0.457 122 G N 1.445 109.895 108.800 -0.583 0.000 2.448 122 G HA2 0.542 4.503 3.960 0.001 0.000 0.285 122 G HA3 0.542 4.503 3.960 0.001 0.000 0.285 122 G C -1.357 173.459 174.900 -0.139 0.000 1.176 122 G CA -0.323 44.277 45.100 -0.833 0.000 0.852 122 G HN 0.412 nan 8.290 nan 0.000 0.530 123 V N 2.175 122.149 119.914 0.100 0.000 2.487 123 V HA 0.350 4.471 4.120 0.001 0.000 0.298 123 V C -0.185 176.082 176.094 0.288 0.000 1.028 123 V CA -0.537 61.883 62.300 0.201 0.000 0.860 123 V CB 1.745 33.572 31.823 0.008 0.000 0.991 123 V HN 0.628 nan 8.190 nan 0.000 0.427 124 I N 4.532 125.238 120.570 0.227 0.000 2.310 124 I HA 0.518 4.688 4.170 0.001 0.000 0.287 124 I C 0.591 176.735 176.117 0.046 0.000 1.073 124 I CA -0.256 61.084 61.300 0.067 0.000 1.216 124 I CB 1.234 39.249 38.000 0.026 0.000 1.415 124 I HN 0.680 nan 8.210 nan 0.000 0.480 125 A N 6.299 129.132 122.820 0.022 0.000 2.269 125 A HA 0.474 4.794 4.320 0.001 0.000 0.302 125 A C -0.190 177.398 177.584 0.006 0.000 1.266 125 A CA -0.338 51.705 52.037 0.011 0.000 0.894 125 A CB 0.083 19.081 19.000 -0.003 0.000 1.147 125 A HN 0.759 nan 8.150 nan 0.000 0.537 126 C N 3.445 122.742 119.300 -0.006 0.000 2.388 126 C HA 0.734 5.195 4.460 0.001 0.000 0.362 126 C C 0.479 175.450 174.990 -0.032 0.000 1.266 126 C CA -0.399 58.596 59.018 -0.038 0.000 2.028 126 C CB -0.834 26.849 27.740 -0.094 0.000 2.440 126 C HN 0.770 nan 8.230 nan 0.000 0.547 127 I N 0.305 120.868 120.570 -0.012 0.000 3.074 127 I HA 1.028 5.199 4.170 0.001 0.000 0.310 127 I C -0.206 175.942 176.117 0.051 0.000 1.153 127 I CA -0.578 60.743 61.300 0.035 0.000 0.993 127 I CB 2.322 40.369 38.000 0.078 0.000 1.237 127 I HN 0.826 nan 8.210 nan 0.000 0.443 128 G N 2.100 110.968 108.800 0.114 0.000 2.386 128 G HA2 0.367 4.328 3.960 0.001 0.000 0.302 128 G HA3 0.367 4.328 3.960 0.001 0.000 0.302 128 G C -1.966 173.044 174.900 0.183 0.000 1.629 128 G CA -0.671 44.503 45.100 0.124 0.000 0.917 128 G HN 0.984 nan 8.290 nan 0.000 0.676 129 E N 1.426 121.788 120.200 0.270 0.000 2.212 129 E HA 0.590 4.941 4.350 0.001 0.000 0.270 129 E C -0.434 176.293 176.600 0.212 0.000 0.956 129 E CA -0.591 55.929 56.400 0.199 0.000 0.825 129 E CB 2.110 31.898 29.700 0.146 0.000 1.167 129 E HN 0.433 nan 8.360 nan 0.000 0.400 130 K N 1.010 121.465 120.400 0.092 0.000 2.102 130 K HA 0.140 4.461 4.320 0.001 0.000 0.244 130 K C 1.058 177.740 176.600 0.137 0.000 1.021 130 K CA -0.640 55.679 56.287 0.054 0.000 0.913 130 K CB 0.691 33.147 32.500 -0.073 0.000 1.062 130 K HN 0.316 nan 8.250 nan 0.000 0.485 131 L N 2.259 123.576 121.223 0.156 0.000 2.012 131 L HA -0.245 4.096 4.340 0.001 0.000 0.210 131 L C 1.835 178.738 176.870 0.055 0.000 1.073 131 L CA 2.052 56.991 54.840 0.164 0.000 0.748 131 L CB -0.643 41.505 42.059 0.148 0.000 0.891 131 L HN 0.882 nan 8.230 nan 0.000 0.431 132 D N -1.072 119.345 120.400 0.028 0.000 2.149 132 D HA -0.267 4.374 4.640 0.001 0.000 0.198 132 D C 1.659 177.953 176.300 -0.009 0.000 0.990 132 D CA 1.824 55.827 54.000 0.005 0.000 0.839 132 D CB -0.462 40.338 40.800 0.001 0.000 0.948 132 D HN 0.610 nan 8.370 nan 0.000 0.460 133 E N 0.253 120.451 120.200 -0.005 0.000 2.107 133 E HA -0.141 4.210 4.350 0.001 0.000 0.191 133 E C 2.319 178.886 176.600 -0.055 0.000 0.982 133 E CA 0.669 57.058 56.400 -0.019 0.000 0.809 133 E CB -0.047 29.652 29.700 -0.001 0.000 0.756 133 E HN 0.154 nan 8.360 nan 0.000 0.459 134 R N 1.670 122.127 120.500 -0.072 0.000 2.070 134 R HA -0.156 4.184 4.340 0.001 0.000 0.233 134 R C 1.925 178.130 176.300 -0.158 0.000 1.137 134 R CA 1.724 57.714 56.100 -0.183 0.000 0.945 134 R CB -0.036 30.076 30.300 -0.313 0.000 0.845 134 R HN 0.127 nan 8.270 nan 0.000 0.430 135 E N -0.371 119.769 120.200 -0.100 0.000 2.204 135 E HA -0.137 4.213 4.350 0.001 0.000 0.195 135 E C 1.675 178.237 176.600 -0.062 0.000 0.990 135 E CA 0.990 57.345 56.400 -0.076 0.000 0.821 135 E CB -0.078 29.599 29.700 -0.038 0.000 0.750 135 E HN 0.508 nan 8.360 nan 0.000 0.477 136 A N 0.523 123.311 122.820 -0.054 0.000 2.206 136 A HA 0.175 4.495 4.320 0.001 0.000 0.211 136 A C 1.791 179.343 177.584 -0.053 0.000 1.158 136 A CA 0.905 52.916 52.037 -0.043 0.000 0.761 136 A CB -0.314 18.667 19.000 -0.031 0.000 0.801 136 A HN 0.338 nan 8.150 nan 0.000 0.473 137 G N -0.308 108.445 108.800 -0.077 0.000 2.132 137 G HA2 -0.253 3.707 3.960 0.001 0.000 0.234 137 G HA3 -0.253 3.707 3.960 0.001 0.000 0.234 137 G C 0.511 175.357 174.900 -0.090 0.000 0.989 137 G CA 0.353 45.401 45.100 -0.086 0.000 0.676 137 G HN 1.299 nan 8.290 nan 0.000 0.522 138 I N -2.737 117.780 120.570 -0.089 0.000 3.889 138 I HA 0.368 4.538 4.170 0.001 0.000 0.332 138 I C 1.638 177.679 176.117 -0.127 0.000 1.493 138 I CA 0.335 61.581 61.300 -0.091 0.000 1.158 138 I CB -0.142 37.826 38.000 -0.054 0.000 1.117 138 I HN -0.093 nan 8.210 nan 0.000 0.411 139 T N 1.680 116.140 114.554 -0.157 0.000 2.624 139 T HA -0.212 4.138 4.350 0.001 0.000 0.268 139 T C 1.620 176.152 174.700 -0.279 0.000 1.041 139 T CA 2.573 64.569 62.100 -0.174 0.000 1.159 139 T CB -0.199 68.546 68.868 -0.205 0.000 0.863 139 T HN 0.583 nan 8.240 nan 0.000 0.434 140 E N 0.558 120.514 120.200 -0.406 0.000 2.085 140 E HA -0.172 4.178 4.350 0.001 0.000 0.194 140 E C 2.294 178.434 176.600 -0.766 0.000 0.994 140 E CA 1.120 57.008 56.400 -0.852 0.000 0.801 140 E CB -0.143 29.117 29.700 -0.733 0.000 0.743 140 E HN 0.442 nan 8.360 nan 0.000 0.453 141 K N 0.982 121.197 120.400 -0.308 0.000 2.032 141 K HA -0.164 4.156 4.320 0.001 0.000 0.209 141 K C 2.100 178.659 176.600 -0.068 0.000 1.048 141 K CA 1.327 57.555 56.287 -0.097 0.000 0.927 141 K CB -0.017 32.463 32.500 -0.033 0.000 0.712 141 K HN -0.034 nan 8.250 nan 0.000 0.441 142 V N 1.307 121.167 119.914 -0.089 0.000 2.295 142 V HA -0.227 3.893 4.120 0.001 0.000 0.246 142 V C 2.367 178.443 176.094 -0.031 0.000 1.049 142 V CA 1.838 64.119 62.300 -0.032 0.000 1.024 142 V CB -0.201 31.620 31.823 -0.005 0.000 0.648 142 V HN 0.472 nan 8.190 nan 0.000 0.447 143 V N -3.244 116.620 119.914 -0.084 0.000 2.667 143 V HA -0.102 4.019 4.120 0.001 0.000 0.252 143 V C 2.279 178.367 176.094 -0.009 0.000 1.065 143 V CA 1.509 63.789 62.300 -0.033 0.000 1.083 143 V CB -0.940 30.866 31.823 -0.027 0.000 0.692 143 V HN 0.332 nan 8.190 nan 0.000 0.468 144 F N 1.582 121.386 119.950 -0.244 0.000 2.206 144 F HA 0.146 4.673 4.527 0.001 0.000 0.298 144 F C 2.519 178.081 175.800 -0.397 0.000 1.090 144 F CA 1.095 58.801 58.000 -0.490 0.000 1.323 144 F CB -0.900 37.961 39.000 -0.231 0.000 1.028 144 F HN 0.300 nan 8.300 nan 0.000 0.492 145 E N -0.084 120.131 120.200 0.024 0.000 2.047 145 E HA -0.214 4.136 4.350 0.001 0.000 0.191 145 E C 2.094 178.669 176.600 -0.041 0.000 0.987 145 E CA 1.170 57.578 56.400 0.014 0.000 0.799 145 E CB -0.286 29.436 29.700 0.037 0.000 0.752 145 E HN 0.505 nan 8.360 nan 0.000 0.449 146 Q N 0.084 119.855 119.800 -0.047 0.000 2.084 146 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 146 Q C 2.182 178.124 176.000 -0.096 0.000 0.978 146 Q CA 1.661 57.437 55.803 -0.045 0.000 0.844 146 Q CB -0.093 28.636 28.738 -0.015 0.000 0.898 146 Q HN 0.201 nan 8.270 nan 0.000 0.426 147 T N 0.962 115.389 114.554 -0.212 0.000 2.951 147 T HA -0.112 4.238 4.350 0.001 0.000 0.268 147 T C 1.642 176.123 174.700 -0.365 0.000 1.073 147 T CA 1.028 62.934 62.100 -0.322 0.000 1.134 147 T CB -0.023 68.504 68.868 -0.570 0.000 0.884 147 T HN 0.225 nan 8.240 nan 0.000 0.479 148 K N 1.000 121.176 120.400 -0.373 0.000 2.103 148 K HA -0.038 4.282 4.320 0.001 0.000 0.204 148 K C 2.149 178.797 176.600 0.080 0.000 1.052 148 K CA 0.816 57.100 56.287 -0.005 0.000 0.945 148 K CB -0.195 32.397 32.500 0.153 0.000 0.722 148 K HN 0.125 nan 8.250 nan 0.000 0.443 149 V N 1.744 121.667 119.914 0.016 0.000 2.332 149 V HA -0.272 3.849 4.120 0.001 0.000 0.248 149 V C 2.262 178.365 176.094 0.016 0.000 1.055 149 V CA 1.740 64.053 62.300 0.021 0.000 1.038 149 V CB -0.324 31.499 31.823 -0.001 0.000 0.651 149 V HN 0.318 nan 8.190 nan 0.000 0.450 150 I N 0.241 120.815 120.570 0.007 0.000 2.202 150 I HA -0.183 3.987 4.170 0.001 0.000 0.242 150 I C 2.669 178.788 176.117 0.004 0.000 1.091 150 I CA 1.411 62.703 61.300 -0.015 0.000 1.368 150 I CB -0.605 37.392 38.000 -0.006 0.000 1.058 150 I HN 0.265 nan 8.210 nan 0.000 0.410 151 A N 0.344 123.279 122.820 0.191 0.000 1.940 151 A HA -0.242 4.079 4.320 0.001 0.000 0.219 151 A C 1.803 179.522 177.584 0.225 0.000 1.176 151 A CA 2.012 54.294 52.037 0.408 0.000 0.631 151 A CB -0.611 18.844 19.000 0.759 0.000 0.814 151 A HN 0.349 nan 8.150 nan 0.000 0.446 152 D N -0.007 120.493 120.400 0.165 0.000 2.378 152 D HA -0.041 4.599 4.640 0.001 0.000 0.222 152 D C 0.592 176.912 176.300 0.034 0.000 0.980 152 D CA 0.598 54.661 54.000 0.104 0.000 0.907 152 D CB -0.127 40.728 40.800 0.092 0.000 0.899 152 D HN 0.441 nan 8.370 nan 0.000 0.527 153 N N -0.206 118.486 118.700 -0.014 0.000 2.238 153 N HA 0.072 4.812 4.740 0.001 0.000 0.235 153 N C -0.851 174.576 175.510 -0.138 0.000 1.209 153 N CA 0.038 53.050 53.050 -0.063 0.000 0.879 153 N CB 2.254 40.702 38.487 -0.065 0.000 1.136 153 N HN -0.083 nan 8.380 nan 0.000 0.517 154 V N 1.819 121.621 119.914 -0.186 0.000 2.487 154 V HA 0.297 4.418 4.120 0.001 0.000 0.298 154 V C 0.732 176.694 176.094 -0.219 0.000 1.028 154 V CA -0.574 61.506 62.300 -0.367 0.000 0.860 154 V CB 2.355 33.629 31.823 -0.916 0.000 0.991 154 V HN -0.022 nan 8.190 nan 0.000 0.427 155 K N 2.036 122.331 120.400 -0.175 0.000 2.190 155 K HA 0.187 4.507 4.320 0.001 0.000 0.202 155 K C 0.246 176.833 176.600 -0.021 0.000 1.045 155 K CA 0.324 56.577 56.287 -0.058 0.000 0.976 155 K CB 0.387 32.857 32.500 -0.049 0.000 0.849 155 K HN 0.677 nan 8.250 nan 0.000 0.468 156 D N -0.415 119.935 120.400 -0.084 0.000 2.440 156 D HA 0.127 4.767 4.640 0.001 0.000 0.239 156 D C -0.116 176.157 176.300 -0.046 0.000 1.084 156 D CA -0.594 53.402 54.000 -0.008 0.000 0.843 156 D CB 0.410 41.198 40.800 -0.020 0.000 1.097 156 D HN -0.030 nan 8.370 nan 0.000 0.531 157 W N 2.296 123.598 121.300 0.002 0.000 2.825 157 W HA -0.028 4.632 4.660 0.000 0.000 0.243 157 W C 2.398 178.926 176.519 0.015 0.000 1.293 157 W CA 0.674 58.027 57.345 0.012 0.000 1.403 157 W CB -0.073 29.400 29.460 0.022 0.000 1.134 157 W HN 0.545 nan 8.180 nan 0.000 0.666 158 S N -0.163 115.641 115.700 0.175 0.000 2.507 158 S HA -0.108 4.362 4.470 0.001 0.000 0.235 158 S C 1.543 176.185 174.600 0.071 0.000 0.988 158 S CA 0.834 59.108 58.200 0.122 0.000 0.944 158 S CB -0.133 63.114 63.200 0.078 0.000 0.762 158 S HN 0.047 nan 8.310 nan 0.000 0.526 159 K N 0.957 121.354 120.400 -0.004 0.000 2.372 159 K HA 0.406 4.727 4.320 0.001 0.000 0.200 159 K C -0.299 176.264 176.600 -0.062 0.000 1.022 159 K CA 0.012 56.227 56.287 -0.120 0.000 1.125 159 K CB 0.808 33.187 32.500 -0.200 0.000 0.855 159 K HN 0.325 nan 8.250 nan 0.000 0.524 160 V N 1.009 120.953 119.914 0.049 0.000 2.715 160 V HA 0.449 4.569 4.120 0.001 0.000 0.310 160 V C -0.291 175.904 176.094 0.168 0.000 1.054 160 V CA -0.989 61.359 62.300 0.081 0.000 0.928 160 V CB 2.538 34.280 31.823 -0.136 0.000 1.007 160 V HN -0.266 nan 8.190 nan 0.000 0.437 161 V N 4.751 124.717 119.914 0.086 0.000 2.638 161 V HA 0.471 4.591 4.120 0.001 0.000 0.306 161 V C -0.520 175.545 176.094 -0.049 0.000 1.052 161 V CA -0.476 61.757 62.300 -0.113 0.000 0.885 161 V CB 1.971 33.419 31.823 -0.625 0.000 0.999 161 V HN 0.639 nan 8.190 nan 0.000 0.424 162 L N 4.041 125.266 121.223 0.003 0.000 2.289 162 L HA 0.804 5.144 4.340 0.001 0.000 0.285 162 L C 0.319 177.178 176.870 -0.018 0.000 1.049 162 L CA -0.367 54.493 54.840 0.033 0.000 0.804 162 L CB 1.643 43.756 42.059 0.090 0.000 1.195 162 L HN 0.757 nan 8.230 nan 0.000 0.428 163 A N 3.566 126.386 122.820 -0.001 0.000 2.310 163 A HA 0.390 4.711 4.320 0.001 0.000 0.304 163 A C -1.305 176.300 177.584 0.034 0.000 1.231 163 A CA -0.397 51.647 52.037 0.012 0.000 0.799 163 A CB 0.520 19.515 19.000 -0.008 0.000 1.162 163 A HN 0.569 nan 8.150 nan 0.000 0.486 164 Y N 2.089 122.363 120.300 -0.042 0.000 2.365 164 Y HA 0.424 4.974 4.550 0.001 0.000 0.340 164 Y C -0.004 175.897 175.900 0.002 0.000 1.016 164 Y CA -0.298 57.797 58.100 -0.008 0.000 1.196 164 Y CB 0.752 39.206 38.460 -0.010 0.000 1.167 164 Y HN 0.671 nan 8.280 nan 0.000 0.509 165 E N 8.922 128.674 120.200 -0.746 0.000 2.092 165 E HA 0.220 4.570 4.350 0.001 0.000 0.271 165 E C -2.498 173.552 176.600 -0.917 0.000 0.919 165 E CA -2.305 53.663 56.400 -0.720 0.000 0.760 165 E CB 1.104 30.538 29.700 -0.443 0.000 1.106 165 E HN 0.465 nan 8.360 nan 0.000 0.408 166 P HA 0.008 nan 4.420 nan 0.000 0.237 166 P C 0.901 177.799 177.300 -0.670 0.000 1.788 166 P CA 0.038 62.736 63.100 -0.671 0.000 1.061 166 P CB 0.271 31.634 31.700 -0.563 0.000 1.967 167 V N 1.916 121.638 119.914 -0.320 0.000 2.453 167 V HA -0.204 3.917 4.120 0.001 0.000 0.252 167 V C 2.300 178.293 176.094 -0.170 0.000 1.068 167 V CA 1.886 64.062 62.300 -0.207 0.000 1.070 167 V CB -1.395 30.365 31.823 -0.105 0.000 0.664 167 V HN 0.557 nan 8.190 nan 0.000 0.461 168 W N 0.547 121.815 121.300 -0.052 0.000 2.468 168 W HA 0.034 4.695 4.660 0.001 0.000 0.262 168 W C 1.816 178.331 176.519 -0.007 0.000 1.241 168 W CA 1.117 58.448 57.345 -0.024 0.000 1.232 168 W CB -0.786 28.683 29.460 0.014 0.000 1.124 168 W HN 0.332 nan 8.180 nan 0.000 0.597 169 A N 0.933 123.323 122.820 -0.717 0.000 2.013 169 A HA 0.232 4.553 4.320 0.001 0.000 0.204 169 A C 1.115 178.499 177.584 -0.334 0.000 1.262 169 A CA -0.237 51.433 52.037 -0.611 0.000 0.800 169 A CB -0.619 17.739 19.000 -1.070 0.000 0.909 169 A HN 0.109 nan 8.150 nan 0.000 0.472 170 I N 1.934 122.302 120.570 -0.336 0.000 2.574 170 I HA 0.275 4.446 4.170 0.001 0.000 0.291 170 I C 1.180 177.221 176.117 -0.127 0.000 1.131 170 I CA 0.992 62.170 61.300 -0.202 0.000 1.352 170 I CB -0.658 37.227 38.000 -0.190 0.000 1.431 170 I HN 0.455 nan 8.210 nan 0.000 0.543 171 G N 4.496 113.242 108.800 -0.091 0.000 2.422 171 G HA2 -0.233 3.728 3.960 0.001 0.000 0.290 171 G HA3 -0.233 3.728 3.960 0.001 0.000 0.290 171 G C 0.404 175.277 174.900 -0.043 0.000 1.059 171 G CA 0.389 45.456 45.100 -0.055 0.000 1.242 171 G HN 0.886 nan 8.290 nan 0.000 0.520 172 T N -4.212 110.323 114.554 -0.031 0.000 3.172 172 T HA 0.504 4.854 4.350 0.001 0.000 0.261 172 T C 2.203 176.913 174.700 0.017 0.000 0.854 172 T CA 1.693 63.794 62.100 0.001 0.000 0.848 172 T CB 0.381 69.267 68.868 0.030 0.000 1.267 172 T HN 2.257 nan 8.240 nan 0.000 0.581 173 G N 1.848 110.652 108.800 0.008 0.000 2.307 173 G HA2 -0.150 3.811 3.960 0.001 0.000 0.210 173 G HA3 -0.150 3.811 3.960 0.001 0.000 0.210 173 G C -0.023 174.899 174.900 0.036 0.000 1.005 173 G CA -0.172 44.939 45.100 0.020 0.000 0.634 173 G HN 0.609 nan 8.290 nan 0.000 0.496 174 K N 1.455 121.891 120.400 0.060 0.000 2.295 174 K HA 0.538 4.859 4.320 0.001 0.000 0.270 174 K C -0.365 176.255 176.600 0.035 0.000 1.011 174 K CA 0.271 56.626 56.287 0.114 0.000 0.953 174 K CB 1.012 33.677 32.500 0.274 0.000 0.956 174 K HN 0.174 nan 8.250 nan 0.000 0.477 175 T N 1.265 115.864 114.554 0.075 0.000 2.791 175 T HA 0.366 4.716 4.350 0.001 0.000 0.288 175 T C -0.346 174.401 174.700 0.078 0.000 0.999 175 T CA -0.637 61.481 62.100 0.029 0.000 0.952 175 T CB 1.274 70.169 68.868 0.045 0.000 0.938 175 T HN 0.552 nan 8.240 nan 0.000 0.444 176 A N 3.540 126.347 122.820 -0.022 0.000 2.409 176 A HA 0.562 4.883 4.320 0.001 0.000 0.267 176 A C 0.969 178.647 177.584 0.156 0.000 1.127 176 A CA -0.524 51.581 52.037 0.112 0.000 0.795 176 A CB -0.127 18.852 19.000 -0.033 0.000 1.061 176 A HN 0.818 nan 8.150 nan 0.000 0.502 177 T N 0.894 115.562 114.554 0.191 0.000 2.918 177 T HA 0.526 4.876 4.350 0.001 0.000 0.283 177 T C -1.556 173.171 174.700 0.047 0.000 1.001 177 T CA -1.606 60.556 62.100 0.102 0.000 1.041 177 T CB 1.338 70.263 68.868 0.095 0.000 1.028 177 T HN 0.394 nan 8.240 nan 0.000 0.511 178 P HA -0.150 nan 4.420 nan 0.000 0.218 178 P C 1.333 178.598 177.300 -0.059 0.000 1.148 178 P CA 1.239 64.285 63.100 -0.089 0.000 0.822 178 P CB 0.155 31.821 31.700 -0.056 0.000 0.784 179 Q N 0.097 119.895 119.800 -0.003 0.000 2.119 179 Q HA -0.180 4.161 4.340 0.001 0.000 0.201 179 Q C 2.518 178.538 176.000 0.033 0.000 0.972 179 Q CA 1.415 57.223 55.803 0.009 0.000 0.847 179 Q CB -0.403 28.347 28.738 0.019 0.000 0.903 179 Q HN 0.535 nan 8.270 nan 0.000 0.433 180 Q N -0.388 119.463 119.800 0.086 0.000 2.311 180 Q HA 0.038 4.378 4.340 0.001 0.000 0.203 180 Q C 1.865 177.981 176.000 0.192 0.000 0.954 180 Q CA 0.977 56.867 55.803 0.144 0.000 0.885 180 Q CB -0.110 28.773 28.738 0.241 0.000 0.963 180 Q HN 0.243 nan 8.270 nan 0.000 0.471 181 A N 1.683 124.579 122.820 0.128 0.000 1.872 181 A HA -0.228 4.092 4.320 0.001 0.000 0.214 181 A C 2.187 179.781 177.584 0.016 0.000 1.187 181 A CA 1.512 53.615 52.037 0.111 0.000 0.614 181 A CB -0.522 18.249 19.000 -0.382 0.000 0.826 181 A HN 0.344 nan 8.150 nan 0.000 0.442 182 Q N 0.439 120.192 119.800 -0.078 0.000 2.135 182 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 182 Q C 1.829 177.847 176.000 0.030 0.000 0.981 182 Q CA 2.390 58.160 55.803 -0.055 0.000 0.856 182 Q CB -0.455 28.254 28.738 -0.049 0.000 0.902 182 Q HN 0.755 nan 8.270 nan 0.000 0.425 183 E N -1.089 119.129 120.200 0.030 0.000 2.051 183 E HA -0.150 4.200 4.350 0.001 0.000 0.192 183 E C 1.749 178.354 176.600 0.008 0.000 0.991 183 E CA 1.590 58.002 56.400 0.020 0.000 0.799 183 E CB 0.070 29.774 29.700 0.007 0.000 0.748 183 E HN 0.327 nan 8.360 nan 0.000 0.449 184 V N 0.824 120.728 119.914 -0.017 0.000 2.453 184 V HA -0.207 3.914 4.120 0.001 0.000 0.247 184 V C 2.177 178.226 176.094 -0.075 0.000 1.048 184 V CA 1.773 63.975 62.300 -0.164 0.000 1.049 184 V CB -0.685 30.804 31.823 -0.557 0.000 0.672 184 V HN 0.403 nan 8.190 nan 0.000 0.457 185 H N -0.190 118.817 119.070 -0.104 0.000 2.387 185 H HA -0.182 4.375 4.556 0.001 0.000 0.299 185 H C 2.440 177.778 175.328 0.017 0.000 1.090 185 H CA 1.791 57.830 56.048 -0.014 0.000 1.332 185 H CB 0.298 30.082 29.762 0.036 0.000 1.386 185 H HN 0.532 nan 8.280 nan 0.000 0.516 186 E N 0.905 121.189 120.200 0.140 0.000 2.106 186 E HA -0.137 4.214 4.350 0.001 0.000 0.192 186 E C 1.951 178.611 176.600 0.101 0.000 0.984 186 E CA 0.599 57.056 56.400 0.094 0.000 0.806 186 E CB 0.297 30.037 29.700 0.066 0.000 0.750 186 E HN 0.195 nan 8.360 nan 0.000 0.458 187 K N 0.326 120.794 120.400 0.113 0.000 2.097 187 K HA -0.114 4.206 4.320 0.001 0.000 0.205 187 K C 2.134 178.932 176.600 0.329 0.000 1.050 187 K CA 0.482 56.899 56.287 0.216 0.000 0.938 187 K CB -0.304 32.298 32.500 0.170 0.000 0.718 187 K HN 0.163 nan 8.250 nan 0.000 0.442 188 L N 1.108 122.466 121.223 0.225 0.000 2.017 188 L HA -0.087 4.253 4.340 0.001 0.000 0.208 188 L C 2.533 179.490 176.870 0.145 0.000 1.073 188 L CA 1.561 56.528 54.840 0.211 0.000 0.745 188 L CB -0.697 41.386 42.059 0.040 0.000 0.894 188 L HN 0.131 nan 8.230 nan 0.000 0.432 189 R N -0.768 119.783 120.500 0.085 0.000 2.120 189 R HA -0.139 4.202 4.340 0.001 0.000 0.234 189 R C 2.173 178.483 176.300 0.018 0.000 1.123 189 R CA 1.266 57.388 56.100 0.035 0.000 0.975 189 R CB -0.526 29.793 30.300 0.032 0.000 0.866 189 R HN 0.467 nan 8.270 nan 0.000 0.446 190 G N -0.311 108.520 108.800 0.052 0.000 2.422 190 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 190 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 190 G C 1.129 175.992 174.900 -0.062 0.000 1.146 190 G CA 0.588 45.694 45.100 0.010 0.000 0.769 190 G HN 0.550 nan 8.290 nan 0.000 0.547 191 W N 1.079 122.225 121.300 -0.257 0.000 2.381 191 W HA 0.039 4.700 4.660 0.001 0.000 0.301 191 W C 2.358 178.684 176.519 -0.321 0.000 1.205 191 W CA 1.077 58.143 57.345 -0.465 0.000 1.285 191 W CB -0.195 28.780 29.460 -0.807 0.000 1.133 191 W HN 0.112 nan 8.180 nan 0.000 0.521 192 L N 0.723 121.968 121.223 0.037 0.000 2.042 192 L HA -0.262 4.078 4.340 0.001 0.000 0.210 192 L C 2.582 179.260 176.870 -0.320 0.000 1.076 192 L CA 1.965 56.707 54.840 -0.163 0.000 0.749 192 L CB -1.014 40.923 42.059 -0.203 0.000 0.893 192 L HN -0.024 nan 8.230 nan 0.000 0.432 193 K N -0.461 119.797 120.400 -0.236 0.000 2.057 193 K HA -0.207 4.113 4.320 0.001 0.000 0.207 193 K C 2.366 178.802 176.600 -0.273 0.000 1.049 193 K CA 1.742 57.898 56.287 -0.217 0.000 0.931 193 K CB -0.079 32.335 32.500 -0.143 0.000 0.714 193 K HN 0.087 nan 8.250 nan 0.000 0.440 194 S N 0.056 115.545 115.700 -0.351 0.000 2.436 194 S HA 0.024 4.494 4.470 0.001 0.000 0.228 194 S C 1.335 175.630 174.600 -0.509 0.000 1.014 194 S CA 0.806 58.772 58.200 -0.389 0.000 0.950 194 S CB -0.071 62.891 63.200 -0.398 0.000 0.784 194 S HN 0.387 nan 8.310 nan 0.000 0.504 195 N N -0.169 118.074 118.700 -0.762 0.000 2.294 195 N HA 0.171 4.912 4.740 0.001 0.000 0.186 195 N C 1.063 176.272 175.510 -0.502 0.000 1.107 195 N CA 0.558 53.122 53.050 -0.810 0.000 0.884 195 N CB 0.961 38.444 38.487 -1.672 0.000 1.030 195 N HN 0.275 nan 8.380 nan 0.000 0.482 196 V N -0.232 119.427 119.914 -0.424 0.000 3.097 196 V HA 0.234 4.355 4.120 0.001 0.000 0.223 196 V C 0.505 176.472 176.094 -0.213 0.000 1.199 196 V CA 0.502 62.644 62.300 -0.263 0.000 1.260 196 V CB 0.474 32.090 31.823 -0.345 0.000 1.155 196 V HN 0.323 nan 8.190 nan 0.000 0.509 197 S N -1.401 114.154 115.700 -0.241 0.000 2.686 197 S HA 0.193 4.663 4.470 0.001 0.000 0.273 197 S C -0.478 174.020 174.600 -0.170 0.000 1.060 197 S CA -0.268 57.828 58.200 -0.172 0.000 0.845 197 S CB 0.972 64.099 63.200 -0.121 0.000 1.086 197 S HN 0.135 nan 8.310 nan 0.000 0.461 198 D N 1.304 121.630 120.400 -0.123 0.000 2.117 198 D HA 0.040 4.680 4.640 0.001 0.000 0.198 198 D C 2.255 178.500 176.300 -0.092 0.000 0.982 198 D CA 1.895 55.833 54.000 -0.102 0.000 0.828 198 D CB -0.764 39.992 40.800 -0.073 0.000 0.967 198 D HN 0.731 nan 8.370 nan 0.000 0.464 199 A N 0.756 123.528 122.820 -0.079 0.000 1.883 199 A HA -0.154 4.166 4.320 0.001 0.000 0.217 199 A C 2.557 180.093 177.584 -0.079 0.000 1.186 199 A CA 1.320 53.323 52.037 -0.058 0.000 0.624 199 A CB -0.810 18.169 19.000 -0.035 0.000 0.822 199 A HN 0.147 nan 8.150 nan 0.000 0.444 200 V N -0.265 119.562 119.914 -0.145 0.000 2.307 200 V HA -0.227 3.894 4.120 0.001 0.000 0.245 200 V C 3.069 179.018 176.094 -0.243 0.000 1.045 200 V CA 1.922 64.076 62.300 -0.244 0.000 1.024 200 V CB -1.157 30.354 31.823 -0.521 0.000 0.651 200 V HN 0.626 nan 8.190 nan 0.000 0.449 201 A N -1.284 121.402 122.820 -0.223 0.000 1.940 201 A HA -0.265 4.055 4.320 0.001 0.000 0.219 201 A C 2.208 179.741 177.584 -0.085 0.000 1.176 201 A CA 1.745 53.685 52.037 -0.161 0.000 0.631 201 A CB -0.459 18.458 19.000 -0.138 0.000 0.814 201 A HN 0.500 nan 8.150 nan 0.000 0.446 202 Q N -0.136 119.624 119.800 -0.067 0.000 2.172 202 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 202 Q C 2.195 178.192 176.000 -0.005 0.000 0.964 202 Q CA 1.760 57.547 55.803 -0.028 0.000 0.855 202 Q CB -0.059 28.664 28.738 -0.025 0.000 0.918 202 Q HN 0.797 nan 8.270 nan 0.000 0.444 203 S N -1.825 113.871 115.700 -0.007 0.000 2.512 203 S HA 0.116 4.587 4.470 0.001 0.000 0.216 203 S C 0.771 175.400 174.600 0.049 0.000 1.006 203 S CA -0.347 57.870 58.200 0.029 0.000 0.915 203 S CB 0.296 63.520 63.200 0.040 0.000 0.824 203 S HN -0.024 nan 8.310 nan 0.000 0.497 204 T N 3.859 118.428 114.554 0.025 0.000 2.779 204 T HA 0.380 4.730 4.350 0.001 0.000 0.296 204 T C -0.085 174.644 174.700 0.047 0.000 0.938 204 T CA -0.203 61.935 62.100 0.063 0.000 1.119 204 T CB 0.421 69.307 68.868 0.029 0.000 0.891 204 T HN 0.183 nan 8.240 nan 0.000 0.526 205 R N 2.813 123.336 120.500 0.038 0.000 2.442 205 R HA 0.366 4.706 4.340 0.001 0.000 0.291 205 R C -0.121 176.169 176.300 -0.016 0.000 1.069 205 R CA 0.020 56.119 56.100 -0.002 0.000 1.022 205 R CB 0.082 30.332 30.300 -0.083 0.000 0.976 205 R HN 0.596 nan 8.270 nan 0.000 0.443 206 I N 5.848 126.436 120.570 0.030 0.000 2.420 206 I HA 0.301 4.471 4.170 0.001 0.000 0.282 206 I C 0.123 176.324 176.117 0.139 0.000 1.019 206 I CA -0.681 60.632 61.300 0.021 0.000 1.130 206 I CB 0.702 38.692 38.000 -0.017 0.000 1.262 206 I HN 0.534 nan 8.210 nan 0.000 0.454 207 I N 2.631 123.257 120.570 0.093 0.000 2.664 207 I HA 0.444 4.615 4.170 0.001 0.000 0.308 207 I C -0.978 175.386 176.117 0.411 0.000 0.984 207 I CA -0.721 60.683 61.300 0.174 0.000 1.213 207 I CB 1.466 39.488 38.000 0.037 0.000 1.379 207 I HN 0.391 nan 8.210 nan 0.000 0.501 208 Y N 3.261 123.736 120.300 0.292 0.000 2.327 208 Y HA 0.551 5.101 4.550 0.001 0.000 0.336 208 Y C 0.863 176.953 175.900 0.316 0.000 1.035 208 Y CA -0.717 57.627 58.100 0.407 0.000 1.165 208 Y CB 1.680 40.358 38.460 0.363 0.000 1.181 208 Y HN 0.742 nan 8.280 nan 0.000 0.494 209 G N 3.817 112.419 108.800 -0.329 0.000 3.502 209 G HA2 0.300 4.261 3.960 0.001 0.000 0.267 209 G HA3 0.300 4.261 3.960 0.001 0.000 0.267 209 G C 0.481 175.021 174.900 -0.601 0.000 1.090 209 G CA 0.183 45.073 45.100 -0.349 0.000 0.795 209 G HN 0.981 nan 8.290 nan 0.000 0.535 210 G N 0.054 108.078 108.800 -1.293 0.000 2.510 210 G HA2 0.380 4.341 3.960 0.001 0.000 0.280 210 G HA3 0.380 4.341 3.960 0.001 0.000 0.280 210 G C 0.189 174.890 174.900 -0.332 0.000 1.386 210 G CA -0.106 44.503 45.100 -0.817 0.000 1.047 210 G HN 0.241 nan 8.290 nan 0.000 0.527 211 S N -1.452 114.193 115.700 -0.092 0.000 2.525 211 S HA 0.347 4.817 4.470 0.001 0.000 0.285 211 S C -0.281 174.367 174.600 0.079 0.000 1.283 211 S CA -0.368 57.830 58.200 -0.004 0.000 1.072 211 S CB -0.092 63.107 63.200 -0.002 0.000 0.867 211 S HN 0.549 nan 8.310 nan 0.000 0.492 212 V N 5.202 125.115 119.914 -0.001 0.000 2.623 212 V HA 0.597 4.717 4.120 0.001 0.000 0.304 212 V C 0.182 176.213 176.094 -0.105 0.000 1.054 212 V CA -0.721 61.520 62.300 -0.098 0.000 0.882 212 V CB 1.838 33.466 31.823 -0.326 0.000 1.002 212 V HN 1.027 nan 8.190 nan 0.000 0.424 213 T N 0.403 114.896 114.554 -0.100 0.000 2.907 213 T HA 0.592 4.942 4.350 0.001 0.000 0.290 213 T C 1.227 175.884 174.700 -0.072 0.000 1.066 213 T CA 0.069 62.134 62.100 -0.059 0.000 1.012 213 T CB 1.902 70.755 68.868 -0.026 0.000 1.184 213 T HN 0.795 nan 8.240 nan 0.000 0.522 214 G N -0.272 108.506 108.800 -0.036 0.000 2.470 214 G HA2 0.103 4.064 3.960 0.001 0.000 0.220 214 G HA3 0.103 4.064 3.960 0.001 0.000 0.220 214 G C 1.401 176.286 174.900 -0.025 0.000 1.121 214 G CA 0.658 45.740 45.100 -0.030 0.000 0.766 214 G HN 1.121 nan 8.290 nan 0.000 0.553 215 A N 0.155 122.962 122.820 -0.021 0.000 2.132 215 A HA 0.230 4.550 4.320 0.001 0.000 0.213 215 A C 2.373 179.950 177.584 -0.012 0.000 1.154 215 A CA 1.987 54.017 52.037 -0.013 0.000 0.753 215 A CB -0.143 18.853 19.000 -0.007 0.000 0.826 215 A HN 0.456 nan 8.150 nan 0.000 0.469 216 T N -4.252 110.287 114.554 -0.026 0.000 2.959 216 T HA -0.055 4.295 4.350 0.001 0.000 0.254 216 T C 1.847 176.535 174.700 -0.020 0.000 1.003 216 T CA 0.827 62.917 62.100 -0.016 0.000 0.950 216 T CB -1.252 67.611 68.868 -0.010 0.000 1.090 216 T HN 0.710 nan 8.240 nan 0.000 0.503 217 C N 1.616 120.868 119.300 -0.080 0.000 2.413 217 C HA 0.106 4.566 4.460 0.001 0.000 0.277 217 C C 2.518 177.609 174.990 0.168 0.000 1.265 217 C CA 0.820 59.784 59.018 -0.090 0.000 1.752 217 C CB -1.382 26.248 27.740 -0.183 0.000 1.998 217 C HN 0.394 nan 8.230 nan 0.000 0.489 218 K N 1.288 121.738 120.400 0.085 0.000 2.009 218 K HA -0.145 4.175 4.320 0.001 0.000 0.210 218 K C 2.295 178.943 176.600 0.081 0.000 1.049 218 K CA 2.113 58.444 56.287 0.073 0.000 0.929 218 K CB -0.535 31.981 32.500 0.026 0.000 0.714 218 K HN 0.743 nan 8.250 nan 0.000 0.440 219 E N -0.097 120.141 120.200 0.063 0.000 2.077 219 E HA -0.170 4.181 4.350 0.001 0.000 0.193 219 E C 1.982 178.622 176.600 0.067 0.000 0.989 219 E CA 1.087 57.514 56.400 0.046 0.000 0.800 219 E CB -0.041 29.674 29.700 0.026 0.000 0.746 219 E HN 0.201 nan 8.360 nan 0.000 0.452 220 L N 0.357 121.655 121.223 0.125 0.000 2.012 220 L HA -0.194 4.146 4.340 0.001 0.000 0.210 220 L C 2.622 179.602 176.870 0.184 0.000 1.073 220 L CA 1.266 56.200 54.840 0.156 0.000 0.748 220 L CB -0.428 41.842 42.059 0.352 0.000 0.891 220 L HN 0.199 nan 8.230 nan 0.000 0.431 221 A N -0.286 122.740 122.820 0.343 0.000 2.019 221 A HA -0.192 4.128 4.320 0.001 0.000 0.219 221 A C 2.434 180.055 177.584 0.062 0.000 1.164 221 A CA 1.741 53.910 52.037 0.219 0.000 0.644 221 A CB -0.612 18.548 19.000 0.267 0.000 0.805 221 A HN 0.543 nan 8.150 nan 0.000 0.449 222 S N -0.721 115.004 115.700 0.041 0.000 2.515 222 S HA -0.016 4.454 4.470 0.001 0.000 0.231 222 S C 0.690 175.288 174.600 -0.003 0.000 0.987 222 S CA 0.016 58.218 58.200 0.002 0.000 0.936 222 S CB -0.253 62.947 63.200 0.000 0.000 0.766 222 S HN 0.495 nan 8.310 nan 0.000 0.528 223 Q N 2.162 121.956 119.800 -0.009 0.000 2.289 223 Q HA 0.238 4.578 4.340 0.001 0.000 0.273 223 Q C -1.706 174.284 176.000 -0.017 0.000 1.029 223 Q CA -1.876 53.909 55.803 -0.031 0.000 0.896 223 Q CB 0.471 29.160 28.738 -0.082 0.000 1.182 223 Q HN 0.179 nan 8.270 nan 0.000 0.385 224 P HA -0.199 nan 4.420 nan 0.000 0.218 224 P C -0.210 177.108 177.300 0.029 0.000 1.154 224 P CA 1.606 64.713 63.100 0.012 0.000 0.872 224 P CB 0.322 32.028 31.700 0.011 0.000 0.790 225 D N -2.418 118.002 120.400 0.033 0.000 2.402 225 D HA 0.083 4.724 4.640 0.001 0.000 0.216 225 D C -0.406 175.974 176.300 0.134 0.000 1.128 225 D CA 0.020 54.072 54.000 0.088 0.000 0.833 225 D CB 0.215 41.087 40.800 0.120 0.000 0.971 225 D HN -0.042 nan 8.370 nan 0.000 0.503 226 V N 1.856 121.773 119.914 0.005 0.000 2.348 226 V HA 0.105 4.225 4.120 0.001 0.000 0.270 226 V C 0.167 176.279 176.094 0.030 0.000 1.037 226 V CA -0.306 61.956 62.300 -0.065 0.000 0.872 226 V CB 1.485 33.155 31.823 -0.255 0.000 1.002 226 V HN 0.101 nan 8.190 nan 0.000 0.464 227 D N 3.981 124.417 120.400 0.059 0.000 2.368 227 D HA 0.392 5.032 4.640 0.001 0.000 0.218 227 D C 0.832 177.008 176.300 -0.207 0.000 1.112 227 D CA 0.843 54.880 54.000 0.061 0.000 0.834 227 D CB 1.411 42.255 40.800 0.072 0.000 0.953 227 D HN 0.754 nan 8.370 nan 0.000 0.505 228 G N -0.125 108.367 108.800 -0.514 0.000 2.350 228 G HA2 0.285 4.246 3.960 0.001 0.000 0.276 228 G HA3 0.285 4.246 3.960 0.001 0.000 0.276 228 G C -1.821 172.488 174.900 -0.985 0.000 1.313 228 G CA -1.012 43.411 45.100 -1.128 0.000 0.903 228 G HN 0.018 nan 8.290 nan 0.000 0.490 229 F N -1.129 118.794 119.950 -0.044 0.000 2.626 229 F HA 0.741 5.268 4.527 0.001 0.000 0.311 229 F C -0.483 175.388 175.800 0.118 0.000 1.088 229 F CA -0.854 57.211 58.000 0.108 0.000 0.949 229 F CB 2.256 41.337 39.000 0.135 0.000 1.322 229 F HN 0.465 nan 8.300 nan 0.000 0.461 230 L N 3.146 124.557 121.223 0.314 0.000 2.356 230 L HA 0.638 4.978 4.340 0.001 0.000 0.264 230 L C -1.096 175.888 176.870 0.190 0.000 1.029 230 L CA -0.512 54.453 54.840 0.207 0.000 0.897 230 L CB 0.573 42.710 42.059 0.129 0.000 1.256 230 L HN 0.375 nan 8.230 nan 0.000 0.444 231 V N 4.470 124.521 119.914 0.228 0.000 2.686 231 V HA 0.571 4.692 4.120 0.001 0.000 0.295 231 V C 1.111 177.274 176.094 0.116 0.000 1.055 231 V CA 0.363 62.772 62.300 0.182 0.000 1.050 231 V CB 0.704 32.703 31.823 0.294 0.000 0.984 231 V HN 0.808 nan 8.190 nan 0.000 0.482 232 G N 2.620 111.468 108.800 0.079 0.000 3.380 232 G HA2 0.356 4.316 3.960 0.001 0.000 0.188 232 G HA3 0.356 4.316 3.960 0.001 0.000 0.188 232 G C 1.362 176.289 174.900 0.045 0.000 1.892 232 G CA 0.328 45.465 45.100 0.061 0.000 0.912 232 G HN 0.933 nan 8.290 nan 0.000 0.609 233 G N 0.828 109.643 108.800 0.025 0.000 2.547 233 G HA2 -0.056 3.904 3.960 0.001 0.000 0.221 233 G HA3 -0.056 3.904 3.960 0.001 0.000 0.221 233 G C 1.939 176.841 174.900 0.002 0.000 1.140 233 G CA 1.983 47.087 45.100 0.006 0.000 0.760 233 G HN 0.919 nan 8.290 nan 0.000 0.583 234 A N 0.947 123.785 122.820 0.030 0.000 2.125 234 A HA 0.075 4.395 4.320 0.001 0.000 0.219 234 A C 2.606 180.245 177.584 0.092 0.000 1.156 234 A CA 2.105 54.178 52.037 0.061 0.000 0.671 234 A CB -0.509 18.539 19.000 0.080 0.000 0.794 234 A HN 0.810 nan 8.150 nan 0.000 0.459 235 S N -0.489 115.222 115.700 0.018 0.000 2.515 235 S HA 0.056 4.527 4.470 0.001 0.000 0.231 235 S C 1.396 175.811 174.600 -0.309 0.000 0.987 235 S CA 0.951 59.000 58.200 -0.252 0.000 0.936 235 S CB -0.456 62.598 63.200 -0.244 0.000 0.766 235 S HN 0.478 nan 8.310 nan 0.000 0.528 236 L N 0.775 121.871 121.223 -0.212 0.000 2.567 236 L HA 0.293 4.633 4.340 0.001 0.000 0.225 236 L C 0.933 177.688 176.870 -0.193 0.000 1.119 236 L CA 0.007 54.661 54.840 -0.310 0.000 0.871 236 L CB -0.166 41.746 42.059 -0.244 0.000 1.036 236 L HN 0.421 nan 8.230 nan 0.000 0.459 237 K N -1.406 118.947 120.400 -0.078 0.000 2.306 237 K HA 0.470 4.790 4.320 0.001 0.000 0.236 237 K C -2.346 174.279 176.600 0.042 0.000 1.013 237 K CA -1.853 54.417 56.287 -0.028 0.000 0.857 237 K CB 0.987 33.479 32.500 -0.012 0.000 1.214 237 K HN -0.393 nan 8.250 nan 0.000 0.449 238 P HA -0.203 nan 4.420 nan 0.000 0.221 238 P C 0.958 178.305 177.300 0.078 0.000 1.145 238 P CA 1.197 64.329 63.100 0.053 0.000 0.795 238 P CB 0.149 31.862 31.700 0.022 0.000 0.775 239 E N -1.188 119.055 120.200 0.073 0.000 2.160 239 E HA -0.233 4.118 4.350 0.001 0.000 0.195 239 E C 1.669 178.333 176.600 0.106 0.000 0.991 239 E CA 0.658 57.097 56.400 0.066 0.000 0.810 239 E CB -0.551 29.180 29.700 0.050 0.000 0.742 239 E HN 0.115 nan 8.360 nan 0.000 0.466 240 F N 0.854 120.807 119.950 0.006 0.000 2.154 240 F HA -0.238 4.289 4.527 0.001 0.000 0.301 240 F C 1.941 177.767 175.800 0.043 0.000 1.087 240 F CA 1.307 59.325 58.000 0.029 0.000 1.274 240 F CB -0.402 38.627 39.000 0.049 0.000 1.009 240 F HN -0.091 nan 8.300 nan 0.000 0.485 241 V N 0.267 120.172 119.914 -0.014 0.000 2.407 241 V HA -0.290 3.830 4.120 0.001 0.000 0.248 241 V C 2.125 178.156 176.094 -0.104 0.000 1.055 241 V CA 2.150 64.393 62.300 -0.095 0.000 1.049 241 V CB -0.698 31.128 31.823 0.005 0.000 0.662 241 V HN 0.295 nan 8.190 nan 0.000 0.455 242 D N 0.041 120.408 120.400 -0.054 0.000 2.144 242 D HA -0.089 4.551 4.640 0.001 0.000 0.200 242 D C 2.078 178.352 176.300 -0.044 0.000 0.978 242 D CA 1.283 55.261 54.000 -0.037 0.000 0.833 242 D CB -0.021 40.770 40.800 -0.015 0.000 0.961 242 D HN 0.416 nan 8.370 nan 0.000 0.470 243 I N 0.840 121.359 120.570 -0.085 0.000 2.315 243 I HA -0.183 3.988 4.170 0.001 0.000 0.248 243 I C 2.429 178.561 176.117 0.026 0.000 1.117 243 I CA 0.524 61.796 61.300 -0.047 0.000 1.404 243 I CB -0.091 37.846 38.000 -0.105 0.000 1.071 243 I HN -0.080 nan 8.210 nan 0.000 0.419 244 I N 1.047 121.503 120.570 -0.189 0.000 2.335 244 I HA -0.286 3.885 4.170 0.001 0.000 0.251 244 I C 1.225 177.380 176.117 0.064 0.000 1.129 244 I CA 1.327 62.557 61.300 -0.117 0.000 1.402 244 I CB -0.337 37.499 38.000 -0.273 0.000 1.069 244 I HN 0.331 nan 8.210 nan 0.000 0.424 245 N N 0.841 119.548 118.700 0.013 0.000 2.295 245 N HA 0.188 4.929 4.740 0.001 0.000 0.221 245 N C 1.384 176.885 175.510 -0.014 0.000 1.129 245 N CA 0.354 53.403 53.050 -0.002 0.000 0.836 245 N CB 0.755 39.230 38.487 -0.021 0.000 1.040 245 N HN 0.234 nan 8.380 nan 0.000 0.494 246 A N 0.341 123.195 122.820 0.056 0.000 1.969 246 A HA -0.086 4.234 4.320 0.001 0.000 0.218 246 A C 1.558 179.032 177.584 -0.183 0.000 1.169 246 A CA 1.186 53.250 52.037 0.045 0.000 0.635 246 A CB 0.052 19.267 19.000 0.357 0.000 0.810 246 A HN 0.075 nan 8.150 nan 0.000 0.445 247 K N 0.000 120.094 120.400 -0.510 0.000 2.780 247 K HA 0.000 4.320 4.320 0.001 0.000 0.191 247 K CA 0.000 55.917 56.287 -0.616 0.000 0.838 247 K CB 0.000 31.866 32.500 -1.056 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543