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 1su5_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGNPNTPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 P HA 0.527 nan 4.420 nan 0.000 0.271 3 P C -0.586 176.746 177.300 0.053 0.000 1.216 3 P CA -0.156 62.964 63.100 0.034 0.000 0.776 3 P CB 0.308 32.022 31.700 0.024 0.000 0.881 4 R N 1.640 122.174 120.500 0.057 0.000 2.442 4 R HA 0.125 4.465 4.340 -0.001 0.000 0.291 4 R C 0.524 176.892 176.300 0.112 0.000 1.069 4 R CA -0.279 55.868 56.100 0.080 0.000 1.022 4 R CB 0.397 30.741 30.300 0.073 0.000 0.976 4 R HN 0.429 nan 8.270 nan 0.000 0.443 5 K N 3.696 124.176 120.400 0.134 0.000 2.416 5 K HA -0.025 4.294 4.320 -0.001 0.000 0.283 5 K C -0.421 176.320 176.600 0.235 0.000 1.037 5 K CA 0.002 56.395 56.287 0.177 0.000 0.995 5 K CB 0.350 32.954 32.500 0.173 0.000 0.938 5 K HN 0.395 nan 8.250 nan 0.000 0.475 6 F N 4.955 124.951 119.950 0.077 0.000 2.608 6 F HA 0.047 4.574 4.527 -0.001 0.000 0.380 6 F C -0.469 175.408 175.800 0.128 0.000 1.083 6 F CA 0.109 58.151 58.000 0.070 0.000 1.266 6 F CB 0.299 39.319 39.000 0.032 0.000 1.076 6 F HN 0.455 nan 8.300 nan 0.000 0.574 7 F N 6.685 126.300 119.950 -0.558 0.000 2.539 7 F HA 0.621 5.148 4.527 -0.001 0.000 0.318 7 F C -1.789 173.683 175.800 -0.547 0.000 1.135 7 F CA -0.810 56.948 58.000 -0.404 0.000 0.915 7 F CB 1.359 40.209 39.000 -0.250 0.000 1.176 7 F HN 0.107 nan 8.300 nan 0.000 0.440 8 V N 5.091 124.626 119.914 -0.631 0.000 2.483 8 V HA 0.717 4.837 4.120 -0.001 0.000 0.297 8 V C -0.003 175.871 176.094 -0.367 0.000 1.027 8 V CA -0.654 61.445 62.300 -0.335 0.000 0.855 8 V CB 1.519 33.177 31.823 -0.275 0.000 0.995 8 V HN 0.983 nan 8.190 nan 0.000 0.424 9 G N 2.449 111.216 108.800 -0.055 0.000 2.415 9 G HA2 0.618 4.577 3.960 -0.001 0.000 0.327 9 G HA3 0.618 4.577 3.960 -0.001 0.000 0.327 9 G C -0.118 174.883 174.900 0.169 0.000 1.182 9 G CA -0.516 44.569 45.100 -0.025 0.000 0.924 9 G HN 1.001 nan 8.290 nan 0.000 0.470 10 G N 0.625 109.482 108.800 0.094 0.000 2.384 10 G HA2 0.382 4.342 3.960 -0.001 0.000 0.316 10 G HA3 0.382 4.342 3.960 -0.001 0.000 0.316 10 G C -0.489 174.279 174.900 -0.220 0.000 1.160 10 G CA -0.609 44.393 45.100 -0.163 0.000 0.936 10 G HN 0.552 nan 8.290 nan 0.000 0.455 11 N N 2.533 121.177 118.700 -0.093 0.000 2.500 11 N HA 0.148 4.888 4.740 -0.001 0.000 0.236 11 N C 0.746 176.276 175.510 0.033 0.000 1.022 11 N CA -1.055 51.934 53.050 -0.103 0.000 0.935 11 N CB 0.397 38.852 38.487 -0.053 0.000 1.147 11 N HN 0.509 nan 8.380 nan 0.000 0.512 12 W N 3.652 124.880 121.300 -0.121 0.000 2.525 12 W HA 0.064 4.724 4.660 -0.000 0.000 0.259 12 W C 0.989 177.467 176.519 -0.068 0.000 1.253 12 W CA -0.227 57.056 57.345 -0.103 0.000 1.262 12 W CB -0.779 28.636 29.460 -0.074 0.000 1.122 12 W HN 0.516 nan 8.180 nan 0.000 0.607 13 K N -1.181 119.282 120.400 0.104 0.000 1.888 13 K HA -0.334 3.986 4.320 -0.001 0.000 0.330 13 K C 0.319 176.972 176.600 0.087 0.000 1.719 13 K CA 1.282 57.586 56.287 0.028 0.000 0.669 13 K CB -1.600 30.903 32.500 0.004 0.000 0.941 13 K HN 0.061 nan 8.250 nan 0.000 0.795 14 M N 2.647 122.290 119.600 0.070 0.000 3.117 14 M HA 0.133 4.613 4.480 -0.001 0.000 0.292 14 M C -1.093 175.263 176.300 0.092 0.000 1.357 14 M CA 0.045 55.395 55.300 0.084 0.000 1.463 14 M CB -0.253 32.385 32.600 0.064 0.000 1.105 14 M HN 0.304 nan 8.290 nan 0.000 0.553 15 N N 1.767 120.542 118.700 0.125 0.000 2.331 15 N HA 0.732 5.472 4.740 -0.001 0.000 0.280 15 N C -0.888 174.668 175.510 0.077 0.000 1.155 15 N CA -0.013 53.083 53.050 0.075 0.000 0.822 15 N CB 2.338 40.842 38.487 0.027 0.000 1.619 15 N HN 0.701 nan 8.380 nan 0.000 0.476 16 G N 1.192 109.997 108.800 0.008 0.000 2.650 16 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.686 16 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.686 16 G C -1.465 173.392 174.900 -0.072 0.000 1.205 16 G CA -0.625 44.420 45.100 -0.092 0.000 0.781 16 G HN 0.765 nan 8.290 nan 0.000 0.648 17 D N -0.341 119.927 120.400 -0.219 0.000 2.654 17 D HA 0.595 5.234 4.640 -0.001 0.000 0.255 17 D C 1.325 177.257 176.300 -0.612 0.000 1.101 17 D CA -0.765 53.047 54.000 -0.314 0.000 1.116 17 D CB 0.745 41.492 40.800 -0.087 0.000 1.348 17 D HN 0.412 nan 8.370 nan 0.000 0.609 18 K N -0.614 119.421 120.400 -0.608 0.000 2.097 18 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 18 K C 1.750 178.146 176.600 -0.340 0.000 1.049 18 K CA 1.318 57.176 56.287 -0.716 0.000 0.933 18 K CB -0.137 31.969 32.500 -0.656 0.000 0.717 18 K HN 0.362 nan 8.250 nan 0.000 0.442 19 K N 1.117 121.389 120.400 -0.214 0.000 2.026 19 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 19 K C 2.225 178.764 176.600 -0.101 0.000 1.048 19 K CA 2.045 58.263 56.287 -0.115 0.000 0.929 19 K CB -0.110 32.334 32.500 -0.092 0.000 0.713 19 K HN 0.132 nan 8.250 nan 0.000 0.439 20 S N -0.272 115.341 115.700 -0.146 0.000 2.388 20 S HA -0.043 4.427 4.470 -0.001 0.000 0.223 20 S C 1.897 176.383 174.600 -0.189 0.000 1.034 20 S CA 0.449 58.561 58.200 -0.148 0.000 0.963 20 S CB -0.302 62.806 63.200 -0.152 0.000 0.827 20 S HN 0.161 nan 8.310 nan 0.000 0.481 21 L N 2.632 123.713 121.223 -0.237 0.000 2.046 21 L HA 0.160 4.499 4.340 -0.001 0.000 0.208 21 L C 2.825 179.670 176.870 -0.043 0.000 1.077 21 L CA 1.689 56.373 54.840 -0.260 0.000 0.747 21 L CB -1.875 40.063 42.059 -0.202 0.000 0.896 21 L HN 0.522 nan 8.230 nan 0.000 0.432 22 G N -1.133 107.746 108.800 0.133 0.000 2.442 22 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 22 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 22 G C 1.589 176.523 174.900 0.057 0.000 1.141 22 G CA 0.815 46.027 45.100 0.187 0.000 0.763 22 G HN 0.439 nan 8.290 nan 0.000 0.554 23 E N -0.666 119.532 120.200 -0.003 0.000 2.112 23 E HA 0.026 4.376 4.350 -0.001 0.000 0.190 23 E C 2.329 178.925 176.600 -0.007 0.000 0.979 23 E CA 0.215 56.616 56.400 0.001 0.000 0.814 23 E CB -0.125 29.554 29.700 -0.035 0.000 0.762 23 E HN 0.304 nan 8.360 nan 0.000 0.460 24 L N 0.972 122.135 121.223 -0.101 0.000 2.046 24 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 24 L C 1.931 178.762 176.870 -0.065 0.000 1.077 24 L CA 1.585 56.332 54.840 -0.156 0.000 0.747 24 L CB -0.177 41.642 42.059 -0.400 0.000 0.896 24 L HN 0.136 nan 8.230 nan 0.000 0.432 25 I N -1.661 118.889 120.570 -0.034 0.000 2.233 25 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 25 I C 2.465 178.619 176.117 0.062 0.000 1.093 25 I CA 1.261 62.585 61.300 0.040 0.000 1.380 25 I CB -0.399 37.613 38.000 0.020 0.000 1.067 25 I HN 0.368 nan 8.210 nan 0.000 0.413 26 H N 0.746 119.805 119.070 -0.018 0.000 2.353 26 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 26 H C 2.261 177.589 175.328 0.000 0.000 1.103 26 H CA 2.395 58.438 56.048 -0.009 0.000 1.293 26 H CB -0.220 29.536 29.762 -0.010 0.000 1.372 26 H HN 0.134 nan 8.280 nan 0.000 0.501 27 T N 0.746 115.307 114.554 0.011 0.000 2.708 27 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 27 T C 2.261 176.941 174.700 -0.034 0.000 1.037 27 T CA 1.207 63.289 62.100 -0.029 0.000 1.146 27 T CB -0.372 68.505 68.868 0.015 0.000 0.865 27 T HN 0.254 nan 8.240 nan 0.000 0.435 28 L N 1.081 122.314 121.223 0.016 0.000 2.046 28 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 28 L C 2.370 179.245 176.870 0.009 0.000 1.077 28 L CA 1.324 56.199 54.840 0.058 0.000 0.747 28 L CB -0.464 41.680 42.059 0.141 0.000 0.896 28 L HN 0.248 nan 8.230 nan 0.000 0.432 29 N N 0.178 118.862 118.700 -0.028 0.000 2.166 29 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 29 N C 1.646 177.103 175.510 -0.089 0.000 1.019 29 N CA 1.495 54.514 53.050 -0.051 0.000 0.856 29 N CB -0.426 38.027 38.487 -0.058 0.000 0.993 29 N HN 0.377 nan 8.380 nan 0.000 0.426 30 G N -0.392 108.317 108.800 -0.152 0.000 2.623 30 G HA2 0.223 4.182 3.960 -0.001 0.000 0.214 30 G HA3 0.223 4.182 3.960 -0.001 0.000 0.214 30 G C 0.425 175.277 174.900 -0.080 0.000 1.138 30 G CA 0.379 45.390 45.100 -0.148 0.000 0.794 30 G HN 0.443 nan 8.290 nan 0.000 0.535 31 A N 0.525 123.312 122.820 -0.054 0.000 2.462 31 A HA 0.429 4.749 4.320 -0.001 0.000 0.243 31 A C 0.349 177.916 177.584 -0.027 0.000 1.076 31 A CA -0.264 51.755 52.037 -0.030 0.000 0.773 31 A CB 0.244 19.239 19.000 -0.009 0.000 1.010 31 A HN 0.292 nan 8.150 nan 0.000 0.493 32 K N 2.099 122.485 120.400 -0.024 0.000 2.307 32 K HA 0.229 4.549 4.320 -0.001 0.000 0.285 32 K C -0.871 175.715 176.600 -0.024 0.000 1.073 32 K CA 0.507 56.779 56.287 -0.025 0.000 0.996 32 K CB -0.153 32.333 32.500 -0.023 0.000 0.994 32 K HN 0.519 nan 8.250 nan 0.000 0.452 33 L N 1.603 122.811 121.223 -0.025 0.000 2.325 33 L HA 0.230 4.569 4.340 -0.001 0.000 0.278 33 L C 0.615 177.472 176.870 -0.023 0.000 1.023 33 L CA -0.829 53.996 54.840 -0.025 0.000 0.811 33 L CB 1.763 43.805 42.059 -0.029 0.000 1.249 33 L HN 0.466 nan 8.230 nan 0.000 0.431 34 S N 1.313 117.008 115.700 -0.009 0.000 2.525 34 S HA 0.147 4.617 4.470 -0.001 0.000 0.285 34 S C 1.182 175.780 174.600 -0.003 0.000 1.283 34 S CA 0.078 58.267 58.200 -0.017 0.000 1.072 34 S CB 1.042 64.274 63.200 0.054 0.000 0.867 34 S HN 0.724 nan 8.310 nan 0.000 0.492 35 A N 4.582 127.386 122.820 -0.027 0.000 2.019 35 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 35 A C 1.867 179.467 177.584 0.027 0.000 1.164 35 A CA 1.481 53.514 52.037 -0.005 0.000 0.644 35 A CB -0.546 18.443 19.000 -0.018 0.000 0.805 35 A HN 0.879 nan 8.150 nan 0.000 0.449 36 D N -0.107 120.320 120.400 0.044 0.000 2.228 36 D HA -0.072 4.568 4.640 -0.001 0.000 0.203 36 D C 0.206 176.593 176.300 0.145 0.000 0.988 36 D CA 1.130 55.192 54.000 0.103 0.000 0.864 36 D CB -0.139 40.755 40.800 0.157 0.000 0.928 36 D HN 0.327 nan 8.370 nan 0.000 0.469 37 T N 0.544 115.179 114.554 0.134 0.000 2.799 37 T HA 0.180 4.529 4.350 -0.001 0.000 0.286 37 T C 0.030 174.741 174.700 0.019 0.000 0.973 37 T CA -0.532 61.654 62.100 0.144 0.000 1.035 37 T CB 2.057 71.026 68.868 0.167 0.000 0.932 37 T HN -0.047 nan 8.240 nan 0.000 0.469 38 E N 3.201 123.382 120.200 -0.032 0.000 2.152 38 E HA 0.376 4.726 4.350 -0.001 0.000 0.285 38 E C -0.965 175.364 176.600 -0.453 0.000 1.043 38 E CA -0.485 55.828 56.400 -0.145 0.000 0.839 38 E CB 0.451 30.152 29.700 0.001 0.000 1.069 38 E HN 0.296 nan 8.360 nan 0.000 0.399 39 V N 4.969 124.674 119.914 -0.347 0.000 2.483 39 V HA 0.440 4.559 4.120 -0.001 0.000 0.295 39 V C -0.277 175.586 176.094 -0.385 0.000 1.035 39 V CA -0.739 61.331 62.300 -0.383 0.000 0.896 39 V CB 1.764 33.479 31.823 -0.180 0.000 0.986 39 V HN 0.486 nan 8.190 nan 0.000 0.447 40 V N 2.680 122.322 119.914 -0.454 0.000 2.841 40 V HA 0.468 4.588 4.120 -0.001 0.000 0.310 40 V C -0.711 175.236 176.094 -0.245 0.000 1.090 40 V CA -0.490 61.571 62.300 -0.399 0.000 0.930 40 V CB 2.237 33.623 31.823 -0.729 0.000 1.014 40 V HN 0.971 nan 8.190 nan 0.000 0.425 41 C N 3.021 122.163 119.300 -0.264 0.000 2.340 41 C HA 0.707 5.166 4.460 -0.001 0.000 0.323 41 C C 0.856 175.455 174.990 -0.651 0.000 1.260 41 C CA -0.842 57.891 59.018 -0.475 0.000 1.464 41 C CB 0.683 28.154 27.740 -0.448 0.000 2.156 41 C HN 1.093 nan 8.230 nan 0.000 0.476 42 G N 2.771 111.159 108.800 -0.686 0.000 2.457 42 G HA2 0.540 4.500 3.960 -0.001 0.000 0.316 42 G HA3 0.540 4.500 3.960 -0.001 0.000 0.316 42 G C 0.139 174.631 174.900 -0.679 0.000 1.030 42 G CA 0.097 44.893 45.100 -0.507 0.000 1.073 42 G HN 1.102 nan 8.290 nan 0.000 0.430 43 A N 4.777 127.256 122.820 -0.568 0.000 2.286 43 A HA 0.841 5.161 4.320 -0.001 0.000 0.286 43 A C -2.243 175.357 177.584 0.027 0.000 1.097 43 A CA -1.487 50.391 52.037 -0.264 0.000 0.821 43 A CB 0.851 19.796 19.000 -0.091 0.000 1.076 43 A HN 0.483 nan 8.150 nan 0.000 0.490 44 P HA 0.045 nan 4.420 nan 0.000 0.267 44 P C 0.977 178.323 177.300 0.078 0.000 1.200 44 P CA 0.504 63.690 63.100 0.142 0.000 0.772 44 P CB 0.708 32.550 31.700 0.236 0.000 0.855 45 S N 2.848 118.546 115.700 -0.002 0.000 2.383 45 S HA -0.222 4.248 4.470 -0.001 0.000 0.229 45 S C 1.843 176.419 174.600 -0.039 0.000 1.030 45 S CA 1.045 59.234 58.200 -0.017 0.000 1.002 45 S CB -1.391 61.786 63.200 -0.039 0.000 0.829 45 S HN 0.489 nan 8.310 nan 0.000 0.467 46 I N -0.147 120.335 120.570 -0.147 0.000 2.700 46 I HA -0.114 4.056 4.170 -0.001 0.000 0.261 46 I C 1.065 177.013 176.117 -0.282 0.000 1.219 46 I CA 1.233 62.360 61.300 -0.289 0.000 1.463 46 I CB 0.026 37.724 38.000 -0.504 0.000 1.092 46 I HN 0.349 nan 8.210 nan 0.000 0.452 47 Y N -1.217 119.145 120.300 0.103 0.000 2.500 47 Y HA 0.194 4.744 4.550 -0.001 0.000 0.246 47 Y C 1.828 177.867 175.900 0.232 0.000 1.146 47 Y CA -0.589 57.629 58.100 0.195 0.000 1.230 47 Y CB 0.351 38.965 38.460 0.257 0.000 1.214 47 Y HN 0.018 nan 8.280 nan 0.000 0.526 48 L N 0.159 121.525 121.223 0.239 0.000 1.989 48 L HA -0.278 4.061 4.340 -0.001 0.000 0.211 48 L C 2.290 179.251 176.870 0.153 0.000 1.071 48 L CA 1.724 56.654 54.840 0.151 0.000 0.749 48 L CB -0.282 41.821 42.059 0.072 0.000 0.890 48 L HN 0.274 nan 8.230 nan 0.000 0.431 49 D N -0.258 120.238 120.400 0.160 0.000 2.117 49 D HA -0.266 4.373 4.640 -0.001 0.000 0.197 49 D C 2.059 178.473 176.300 0.191 0.000 0.987 49 D CA 1.263 55.349 54.000 0.143 0.000 0.829 49 D CB -0.093 40.785 40.800 0.130 0.000 0.961 49 D HN 0.280 nan 8.370 nan 0.000 0.460 50 F N 0.958 120.985 119.950 0.128 0.000 2.102 50 F HA -0.141 4.386 4.527 0.000 0.000 0.298 50 F C 2.182 178.061 175.800 0.130 0.000 1.105 50 F CA 1.961 60.040 58.000 0.132 0.000 1.239 50 F CB -0.247 38.861 39.000 0.181 0.000 0.991 50 F HN 0.004 nan 8.300 nan 0.000 0.474 51 A N 0.492 123.370 122.820 0.097 0.000 1.902 51 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 51 A C 2.128 179.683 177.584 -0.049 0.000 1.181 51 A CA 1.815 53.859 52.037 0.012 0.000 0.623 51 A CB -0.790 18.319 19.000 0.180 0.000 0.818 51 A HN 0.429 nan 8.150 nan 0.000 0.443 52 R N 0.055 120.552 120.500 -0.006 0.000 2.081 52 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 52 R C 2.198 178.479 176.300 -0.031 0.000 1.131 52 R CA 2.112 58.208 56.100 -0.006 0.000 0.960 52 R CB -0.724 29.589 30.300 0.020 0.000 0.856 52 R HN 0.693 nan 8.270 nan 0.000 0.436 53 Q N -0.335 119.435 119.800 -0.051 0.000 2.084 53 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 53 Q C 1.648 177.584 176.000 -0.107 0.000 0.978 53 Q CA 1.615 57.382 55.803 -0.060 0.000 0.844 53 Q CB 0.027 28.741 28.738 -0.040 0.000 0.898 53 Q HN 0.141 nan 8.270 nan 0.000 0.426 54 K N -0.034 120.235 120.400 -0.219 0.000 2.242 54 K HA 0.126 4.446 4.320 -0.001 0.000 0.200 54 K C 0.704 177.241 176.600 -0.105 0.000 1.050 54 K CA 0.195 56.349 56.287 -0.222 0.000 0.981 54 K CB 0.152 32.363 32.500 -0.482 0.000 0.795 54 K HN 0.168 nan 8.250 nan 0.000 0.477 55 L N 2.317 123.497 121.223 -0.072 0.000 2.417 55 L HA 0.047 4.386 4.340 -0.001 0.000 0.268 55 L C 0.814 177.683 176.870 -0.003 0.000 1.158 55 L CA -0.192 54.645 54.840 -0.005 0.000 0.819 55 L CB 0.465 42.541 42.059 0.029 0.000 1.112 55 L HN 0.131 nan 8.230 nan 0.000 0.458 56 D N 1.620 122.025 120.400 0.009 0.000 2.443 56 D HA -0.017 4.623 4.640 -0.001 0.000 0.239 56 D C 0.665 176.973 176.300 0.014 0.000 1.136 56 D CA 0.302 54.307 54.000 0.008 0.000 0.879 56 D CB 1.576 42.379 40.800 0.006 0.000 1.195 56 D HN 0.675 nan 8.370 nan 0.000 0.443 57 A N 4.567 127.395 122.820 0.014 0.000 2.125 57 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 57 A C 1.879 179.480 177.584 0.029 0.000 1.156 57 A CA 1.029 53.079 52.037 0.021 0.000 0.671 57 A CB -0.119 18.893 19.000 0.019 0.000 0.794 57 A HN 0.629 nan 8.150 nan 0.000 0.459 58 K N -0.743 119.671 120.400 0.023 0.000 2.366 58 K HA 0.130 4.449 4.320 -0.001 0.000 0.198 58 K C -0.210 176.402 176.600 0.020 0.000 1.044 58 K CA 0.411 56.712 56.287 0.023 0.000 0.973 58 K CB 0.000 32.509 32.500 0.014 0.000 0.767 58 K HN 0.482 nan 8.250 nan 0.000 0.475 59 I N 0.893 121.474 120.570 0.019 0.000 2.359 59 I HA 0.154 4.324 4.170 -0.001 0.000 0.294 59 I C 0.623 176.753 176.117 0.022 0.000 0.987 59 I CA -0.730 60.575 61.300 0.008 0.000 1.225 59 I CB 1.748 39.763 38.000 0.024 0.000 1.366 59 I HN -0.065 nan 8.210 nan 0.000 0.466 60 G N 4.826 113.632 108.800 0.009 0.000 2.504 60 G HA2 0.581 4.540 3.960 -0.001 0.000 0.288 60 G HA3 0.581 4.540 3.960 -0.001 0.000 0.288 60 G C -0.861 174.046 174.900 0.013 0.000 1.182 60 G CA -0.326 44.825 45.100 0.085 0.000 0.894 60 G HN 0.358 nan 8.290 nan 0.000 0.521 61 V N 0.267 120.235 119.914 0.090 0.000 2.540 61 V HA 0.706 4.826 4.120 -0.001 0.000 0.302 61 V C 0.210 176.357 176.094 0.089 0.000 1.035 61 V CA -0.715 61.584 62.300 -0.000 0.000 0.873 61 V CB 1.383 33.203 31.823 -0.005 0.000 0.992 61 V HN 1.116 nan 8.190 nan 0.000 0.428 62 A N 3.562 126.371 122.820 -0.020 0.000 2.342 62 A HA 0.921 5.241 4.320 -0.001 0.000 0.323 62 A C 0.205 177.773 177.584 -0.027 0.000 1.125 62 A CA -0.262 51.809 52.037 0.057 0.000 0.785 62 A CB 1.332 20.343 19.000 0.018 0.000 1.221 62 A HN 1.357 nan 8.150 nan 0.000 0.463 63 A N 1.216 124.049 122.820 0.021 0.000 2.425 63 A HA 0.350 4.670 4.320 -0.001 0.000 0.242 63 A C 0.749 178.322 177.584 -0.017 0.000 1.077 63 A CA -0.000 52.034 52.037 -0.004 0.000 0.781 63 A CB 0.044 19.052 19.000 0.014 0.000 1.020 63 A HN 0.909 nan 8.150 nan 0.000 0.494 64 Q N -0.161 119.616 119.800 -0.038 0.000 2.432 64 Q HA 0.031 4.371 4.340 -0.001 0.000 0.205 64 Q C -0.074 175.910 176.000 -0.027 0.000 0.945 64 Q CA 0.516 56.288 55.803 -0.052 0.000 0.924 64 Q CB 0.139 28.833 28.738 -0.074 0.000 1.016 64 Q HN 0.729 nan 8.270 nan 0.000 0.503 65 N N -1.335 117.359 118.700 -0.011 0.000 3.355 65 N HA 0.263 5.002 4.740 -0.001 0.000 0.238 65 N C -1.829 173.691 175.510 0.017 0.000 1.466 65 N CA -0.452 52.601 53.050 0.005 0.000 0.882 65 N CB 1.195 39.673 38.487 -0.014 0.000 1.406 65 N HN 0.126 nan 8.380 nan 0.000 0.500 66 C N -1.729 117.593 119.300 0.036 0.000 3.293 66 C HA 0.742 5.202 4.460 -0.001 0.000 0.362 66 C C -1.147 173.915 174.990 0.121 0.000 1.539 66 C CA -0.879 58.177 59.018 0.064 0.000 1.201 66 C CB 0.461 28.234 27.740 0.054 0.000 1.770 66 C HN 0.674 nan 8.230 nan 0.000 0.440 67 Y N 1.344 121.616 120.300 -0.045 0.000 2.699 67 Y HA 0.632 5.182 4.550 -0.000 0.000 0.326 67 Y C 1.391 177.242 175.900 -0.082 0.000 1.141 67 Y CA -0.690 57.343 58.100 -0.112 0.000 1.246 67 Y CB 1.369 39.712 38.460 -0.195 0.000 1.426 67 Y HN 0.854 nan 8.280 nan 0.000 0.559 68 K N 0.558 120.455 120.400 -0.838 0.000 2.358 68 K HA 0.411 4.731 4.320 -0.001 0.000 0.197 68 K C -0.911 175.105 176.600 -0.972 0.000 1.025 68 K CA 0.310 56.174 56.287 -0.704 0.000 1.104 68 K CB -0.009 32.019 32.500 -0.787 0.000 0.855 68 K HN 0.258 nan 8.250 nan 0.000 0.531 69 V N -3.562 115.890 119.914 -0.769 0.000 3.130 69 V HA 0.416 4.535 4.120 -0.001 0.000 0.310 69 V C -2.627 173.375 176.094 -0.154 0.000 1.158 69 V CA -2.143 59.758 62.300 -0.664 0.000 1.029 69 V CB 2.048 33.682 31.823 -0.316 0.000 1.057 69 V HN -0.234 nan 8.190 nan 0.000 0.436 70 P HA 0.120 nan 4.420 nan 0.000 0.225 70 P C -0.235 177.139 177.300 0.122 0.000 1.156 70 P CA 0.971 64.178 63.100 0.178 0.000 0.787 70 P CB 0.020 31.809 31.700 0.148 0.000 0.802 71 K N -2.859 117.611 120.400 0.116 0.000 2.610 71 K HA 0.635 4.954 4.320 -0.001 0.000 0.278 71 K C -0.850 175.878 176.600 0.212 0.000 0.964 71 K CA -0.826 55.543 56.287 0.137 0.000 0.859 71 K CB 1.192 33.747 32.500 0.092 0.000 1.434 71 K HN 0.028 nan 8.250 nan 0.000 0.410 72 G N -0.061 108.882 108.800 0.240 0.000 2.356 72 G HA2 0.388 4.347 3.960 -0.001 0.000 0.288 72 G HA3 0.388 4.347 3.960 -0.001 0.000 0.288 72 G C -1.527 173.416 174.900 0.071 0.000 1.302 72 G CA -0.468 44.773 45.100 0.235 0.000 0.887 72 G HN 0.871 nan 8.290 nan 0.000 0.521 73 A N -0.071 122.558 122.820 -0.318 0.000 3.037 73 A HA 0.655 4.975 4.320 -0.001 0.000 0.272 73 A C -0.711 176.324 177.584 -0.916 0.000 1.723 73 A CA 0.043 51.782 52.037 -0.497 0.000 1.413 73 A CB -1.214 17.519 19.000 -0.445 0.000 1.112 73 A HN 0.904 nan 8.150 nan 0.000 0.606 74 F N 0.522 120.407 119.950 -0.108 0.000 2.769 74 F HA 0.198 4.724 4.527 -0.001 0.000 0.358 74 F C 0.644 176.333 175.800 -0.185 0.000 1.285 74 F CA -0.522 57.350 58.000 -0.214 0.000 1.199 74 F CB 0.822 39.595 39.000 -0.378 0.000 1.558 74 F HN 0.165 nan 8.300 nan 0.000 0.583 75 T N 1.110 115.627 114.554 -0.062 0.000 2.905 75 T HA 0.343 4.692 4.350 -0.001 0.000 0.299 75 T C 1.183 175.848 174.700 -0.059 0.000 1.024 75 T CA 1.660 63.726 62.100 -0.057 0.000 1.151 75 T CB 0.548 69.375 68.868 -0.068 0.000 0.987 75 T HN 0.999 nan 8.240 nan 0.000 0.535 76 G N 2.828 111.595 108.800 -0.056 0.000 2.217 76 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.246 76 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.246 76 G C 0.007 174.861 174.900 -0.077 0.000 0.990 76 G CA -0.351 44.706 45.100 -0.072 0.000 0.627 76 G HN 0.616 nan 8.290 nan 0.000 0.522 77 E N 0.563 120.722 120.200 -0.068 0.000 2.283 77 E HA 0.665 5.014 4.350 -0.001 0.000 0.271 77 E C 0.766 177.362 176.600 -0.006 0.000 1.031 77 E CA -0.364 55.996 56.400 -0.065 0.000 0.868 77 E CB 1.678 31.284 29.700 -0.157 0.000 1.094 77 E HN 0.842 nan 8.360 nan 0.000 0.401 78 I N -1.960 118.620 120.570 0.016 0.000 2.740 78 I HA 0.595 4.765 4.170 -0.001 0.000 0.303 78 I C -0.087 176.076 176.117 0.076 0.000 1.044 78 I CA -0.864 60.458 61.300 0.037 0.000 1.064 78 I CB 2.188 40.197 38.000 0.016 0.000 1.249 78 I HN 0.339 nan 8.210 nan 0.000 0.433 79 S N 2.530 118.279 115.700 0.081 0.000 2.607 79 S HA 0.641 5.110 4.470 -0.001 0.000 0.303 79 S C -2.213 172.424 174.600 0.061 0.000 1.086 79 S CA -1.456 56.810 58.200 0.110 0.000 0.995 79 S CB 1.801 65.086 63.200 0.142 0.000 1.084 79 S HN 0.544 nan 8.310 nan 0.000 0.507 80 P HA -0.136 nan 4.420 nan 0.000 0.216 80 P C 1.640 178.913 177.300 -0.045 0.000 1.154 80 P CA 2.306 65.372 63.100 -0.057 0.000 0.865 80 P CB -0.254 31.320 31.700 -0.210 0.000 0.789 81 A N -1.047 121.763 122.820 -0.017 0.000 1.917 81 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 81 A C 2.185 179.771 177.584 0.004 0.000 1.182 81 A CA 2.298 54.331 52.037 -0.007 0.000 0.633 81 A CB -1.470 17.544 19.000 0.023 0.000 0.819 81 A HN 0.147 nan 8.150 nan 0.000 0.448 82 M N -1.025 118.586 119.600 0.018 0.000 2.132 82 M HA -0.054 4.426 4.480 -0.001 0.000 0.263 82 M C 2.113 178.420 176.300 0.012 0.000 1.065 82 M CA 1.442 56.753 55.300 0.019 0.000 1.122 82 M CB -0.509 32.107 32.600 0.027 0.000 1.365 82 M HN 0.378 nan 8.290 nan 0.000 0.411 83 I N 0.226 120.801 120.570 0.007 0.000 2.179 83 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 83 I C 2.446 178.561 176.117 -0.004 0.000 1.088 83 I CA 1.408 62.711 61.300 0.005 0.000 1.357 83 I CB -0.416 37.584 38.000 0.000 0.000 1.051 83 I HN 0.246 nan 8.210 nan 0.000 0.409 84 K N 0.260 120.647 120.400 -0.021 0.000 2.097 84 K HA -0.255 4.065 4.320 -0.001 0.000 0.206 84 K C 1.727 178.320 176.600 -0.012 0.000 1.049 84 K CA 1.945 58.215 56.287 -0.029 0.000 0.933 84 K CB -0.316 32.155 32.500 -0.047 0.000 0.717 84 K HN 0.289 nan 8.250 nan 0.000 0.442 85 D N 1.244 121.642 120.400 -0.004 0.000 2.178 85 D HA -0.140 4.500 4.640 -0.001 0.000 0.201 85 D C 1.454 177.761 176.300 0.012 0.000 0.980 85 D CA 0.833 54.836 54.000 0.004 0.000 0.842 85 D CB 0.057 40.862 40.800 0.009 0.000 0.948 85 D HN 0.275 nan 8.370 nan 0.000 0.472 86 I N -3.542 117.039 120.570 0.017 0.000 3.812 86 I HA 0.479 4.648 4.170 -0.001 0.000 0.320 86 I C 1.429 177.561 176.117 0.025 0.000 1.276 86 I CA 0.366 61.682 61.300 0.027 0.000 1.164 86 I CB 0.183 38.207 38.000 0.040 0.000 1.009 86 I HN 0.049 nan 8.210 nan 0.000 0.431 87 G N 0.471 109.280 108.800 0.015 0.000 2.132 87 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.234 87 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.234 87 G C 0.308 175.218 174.900 0.018 0.000 0.989 87 G CA -0.124 44.983 45.100 0.012 0.000 0.676 87 G HN 0.972 nan 8.290 nan 0.000 0.522 88 A N -0.395 122.438 122.820 0.021 0.000 2.304 88 A HA 0.925 5.245 4.320 -0.001 0.000 0.301 88 A C 1.043 178.638 177.584 0.018 0.000 1.132 88 A CA 0.623 52.684 52.037 0.039 0.000 0.819 88 A CB 1.419 20.445 19.000 0.043 0.000 1.094 88 A HN 1.745 nan 8.150 nan 0.000 0.492 89 A N 0.993 123.838 122.820 0.041 0.000 2.469 89 A HA 0.480 4.800 4.320 -0.001 0.000 0.245 89 A C -0.306 177.126 177.584 -0.253 0.000 1.221 89 A CA -0.159 51.808 52.037 -0.116 0.000 0.946 89 A CB 0.093 18.997 19.000 -0.160 0.000 1.049 89 A HN 0.754 nan 8.150 nan 0.000 0.529 90 W N -2.416 118.872 121.300 -0.020 0.000 2.962 90 W HA 0.600 5.260 4.660 -0.001 0.000 0.341 90 W C -0.773 175.729 176.519 -0.029 0.000 1.155 90 W CA -0.721 56.617 57.345 -0.012 0.000 1.165 90 W CB 1.881 31.352 29.460 0.017 0.000 1.435 90 W HN -0.038 nan 8.180 nan 0.000 0.546 91 V N 3.964 124.032 119.914 0.257 0.000 2.760 91 V HA 0.552 4.671 4.120 -0.001 0.000 0.309 91 V C -0.842 175.345 176.094 0.154 0.000 1.077 91 V CA -1.051 61.334 62.300 0.141 0.000 0.910 91 V CB 1.560 33.419 31.823 0.059 0.000 1.008 91 V HN 0.470 nan 8.190 nan 0.000 0.424 92 I N 7.080 127.707 120.570 0.095 0.000 2.371 92 I HA 0.400 4.569 4.170 -0.001 0.000 0.290 92 I C -0.408 175.752 176.117 0.070 0.000 1.028 92 I CA -0.033 61.318 61.300 0.085 0.000 1.345 92 I CB 0.969 39.006 38.000 0.062 0.000 1.407 92 I HN 0.389 nan 8.210 nan 0.000 0.501 93 L N 4.856 126.119 121.223 0.065 0.000 2.388 93 L HA 0.537 4.877 4.340 -0.001 0.000 0.264 93 L C 0.802 177.694 176.870 0.036 0.000 0.998 93 L CA -0.684 54.182 54.840 0.042 0.000 0.817 93 L CB 1.949 44.017 42.059 0.014 0.000 1.338 93 L HN 0.853 nan 8.230 nan 0.000 0.414 94 G N 0.338 109.156 108.800 0.029 0.000 2.198 94 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 94 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 94 G C 0.318 175.220 174.900 0.004 0.000 1.025 94 G CA 0.137 45.237 45.100 0.001 0.000 0.769 94 G HN 0.791 nan 8.290 nan 0.000 0.507 95 H N 0.644 119.702 119.070 -0.019 0.000 2.948 95 H HA 0.222 4.778 4.556 -0.000 0.000 0.351 95 H C 1.859 177.174 175.328 -0.022 0.000 1.079 95 H CA 1.060 57.099 56.048 -0.015 0.000 1.407 95 H CB 1.031 30.797 29.762 0.006 0.000 1.373 95 H HN 0.242 nan 8.280 nan 0.000 0.605 96 S N 3.131 118.614 115.700 -0.362 0.000 2.380 96 S HA -0.231 4.239 4.470 -0.001 0.000 0.229 96 S C 1.674 176.358 174.600 0.141 0.000 1.043 96 S CA 2.090 60.250 58.200 -0.067 0.000 1.038 96 S CB -0.039 63.084 63.200 -0.128 0.000 0.872 96 S HN 0.774 nan 8.310 nan 0.000 0.456 97 E N -0.059 120.371 120.200 0.384 0.000 2.150 97 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 97 E C 2.510 179.284 176.600 0.290 0.000 0.985 97 E CA 0.813 57.398 56.400 0.307 0.000 0.814 97 E CB -0.001 29.892 29.700 0.323 0.000 0.752 97 E HN 0.279 nan 8.360 nan 0.000 0.466 98 R N 0.607 121.271 120.500 0.273 0.000 2.081 98 R HA -0.032 4.308 4.340 -0.001 0.000 0.235 98 R C 2.126 178.487 176.300 0.101 0.000 1.131 98 R CA 1.228 57.468 56.100 0.233 0.000 0.960 98 R CB -0.481 29.901 30.300 0.137 0.000 0.856 98 R HN 0.208 nan 8.270 nan 0.000 0.436 99 R N -0.652 119.793 120.500 -0.093 0.000 2.075 99 R HA 0.001 4.341 4.340 -0.001 0.000 0.226 99 R C 1.705 177.809 176.300 -0.326 0.000 1.114 99 R CA 1.028 56.932 56.100 -0.327 0.000 0.972 99 R CB -0.095 29.762 30.300 -0.739 0.000 0.869 99 R HN 0.391 nan 8.270 nan 0.000 0.437 100 H N -1.231 117.853 119.070 0.024 0.000 2.729 100 H HA 0.183 4.738 4.556 -0.001 0.000 0.263 100 H C 1.866 177.143 175.328 -0.085 0.000 0.961 100 H CA 0.447 56.484 56.048 -0.018 0.000 1.217 100 H CB 0.722 30.475 29.762 -0.015 0.000 1.447 100 H HN -0.041 nan 8.280 nan 0.000 0.496 101 V N -0.266 119.604 119.914 -0.074 0.000 2.795 101 V HA -0.020 4.100 4.120 -0.001 0.000 0.243 101 V C 1.142 176.867 176.094 -0.616 0.000 1.069 101 V CA 1.008 63.065 62.300 -0.404 0.000 1.089 101 V CB -0.161 31.277 31.823 -0.641 0.000 0.756 101 V HN 0.100 nan 8.190 nan 0.000 0.471 102 F N 0.589 120.558 119.950 0.032 0.000 2.682 102 F HA 0.560 5.087 4.527 -0.001 0.000 0.308 102 F C 1.746 177.554 175.800 0.013 0.000 1.093 102 F CA 0.322 58.334 58.000 0.020 0.000 1.244 102 F CB 0.124 39.134 39.000 0.017 0.000 1.052 102 F HN 0.218 nan 8.300 nan 0.000 0.573 103 G N 0.930 109.787 108.800 0.095 0.000 2.160 103 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.251 103 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.251 103 G C 0.019 174.951 174.900 0.053 0.000 1.008 103 G CA -0.255 44.881 45.100 0.060 0.000 0.724 103 G HN 0.397 nan 8.290 nan 0.000 0.514 104 E N 1.025 121.254 120.200 0.049 0.000 2.290 104 E HA 0.410 4.760 4.350 -0.001 0.000 0.277 104 E C 1.031 177.627 176.600 -0.008 0.000 1.035 104 E CA 0.413 56.833 56.400 0.034 0.000 0.873 104 E CB 0.789 30.515 29.700 0.043 0.000 1.029 104 E HN 0.543 nan 8.360 nan 0.000 0.419 105 S N 2.448 118.150 115.700 0.003 0.000 2.681 105 S HA 0.125 4.594 4.470 -0.001 0.000 0.270 105 S C 0.680 175.270 174.600 -0.016 0.000 1.209 105 S CA -0.769 57.428 58.200 -0.005 0.000 0.988 105 S CB 1.237 64.442 63.200 0.008 0.000 1.006 105 S HN 0.411 nan 8.310 nan 0.000 0.558 106 D N 0.580 120.972 120.400 -0.014 0.000 2.117 106 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 106 D C 1.750 178.037 176.300 -0.021 0.000 0.987 106 D CA 1.372 55.361 54.000 -0.019 0.000 0.829 106 D CB -0.335 40.459 40.800 -0.010 0.000 0.961 106 D HN 0.808 nan 8.370 nan 0.000 0.460 107 E N 0.149 120.340 120.200 -0.014 0.000 2.049 107 E HA -0.207 4.142 4.350 -0.001 0.000 0.198 107 E C 2.180 178.756 176.600 -0.039 0.000 1.007 107 E CA 0.732 57.120 56.400 -0.020 0.000 0.809 107 E CB -0.068 29.625 29.700 -0.010 0.000 0.749 107 E HN 0.067 nan 8.360 nan 0.000 0.450 108 L N 0.970 122.172 121.223 -0.035 0.000 2.027 108 L HA -0.138 4.201 4.340 -0.001 0.000 0.206 108 L C 2.197 179.026 176.870 -0.068 0.000 1.074 108 L CA 1.500 56.306 54.840 -0.055 0.000 0.745 108 L CB -0.463 41.587 42.059 -0.016 0.000 0.898 108 L HN 0.197 nan 8.230 nan 0.000 0.433 109 I N -0.350 120.194 120.570 -0.044 0.000 2.208 109 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 109 I C 2.452 178.534 176.117 -0.058 0.000 1.097 109 I CA 1.445 62.719 61.300 -0.044 0.000 1.363 109 I CB -1.043 36.936 38.000 -0.035 0.000 1.051 109 I HN 0.441 nan 8.210 nan 0.000 0.413 110 G N -0.249 108.518 108.800 -0.056 0.000 2.422 110 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 110 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 110 G C 1.579 176.434 174.900 -0.075 0.000 1.146 110 G CA 0.469 45.533 45.100 -0.060 0.000 0.769 110 G HN 0.417 nan 8.290 nan 0.000 0.547 111 Q N -0.017 119.728 119.800 -0.092 0.000 2.123 111 Q HA -0.000 4.339 4.340 -0.001 0.000 0.199 111 Q C 2.595 178.522 176.000 -0.121 0.000 0.966 111 Q CA 1.031 56.762 55.803 -0.121 0.000 0.845 111 Q CB -0.083 28.552 28.738 -0.171 0.000 0.907 111 Q HN 0.418 nan 8.270 nan 0.000 0.439 112 K N 0.069 120.394 120.400 -0.125 0.000 2.057 112 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 112 K C 2.095 178.664 176.600 -0.051 0.000 1.049 112 K CA 1.330 57.563 56.287 -0.090 0.000 0.931 112 K CB -0.118 32.337 32.500 -0.076 0.000 0.714 112 K HN 0.018 nan 8.250 nan 0.000 0.440 113 V N 1.466 121.338 119.914 -0.070 0.000 2.295 113 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 113 V C 2.384 178.415 176.094 -0.104 0.000 1.049 113 V CA 2.054 64.298 62.300 -0.093 0.000 1.024 113 V CB -0.716 31.039 31.823 -0.114 0.000 0.648 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 A N -0.673 122.095 122.820 -0.086 0.000 1.940 114 A HA -0.326 3.994 4.320 -0.001 0.000 0.219 114 A C 2.126 179.688 177.584 -0.035 0.000 1.176 114 A CA 2.553 54.547 52.037 -0.073 0.000 0.631 114 A CB -0.780 18.186 19.000 -0.057 0.000 0.814 114 A HN 0.740 nan 8.150 nan 0.000 0.446 115 H N -0.321 118.672 119.070 -0.129 0.000 2.307 115 H HA 0.183 4.739 4.556 -0.001 0.000 0.303 115 H C 2.275 177.537 175.328 -0.111 0.000 1.073 115 H CA 1.768 57.743 56.048 -0.122 0.000 1.338 115 H CB -0.507 29.166 29.762 -0.147 0.000 1.389 115 H HN 0.349 nan 8.280 nan 0.000 0.503 116 A N 0.833 123.540 122.820 -0.190 0.000 1.883 116 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 116 A C 2.628 180.072 177.584 -0.234 0.000 1.186 116 A CA 1.810 53.706 52.037 -0.236 0.000 0.624 116 A CB -1.098 17.826 19.000 -0.127 0.000 0.822 116 A HN 0.467 nan 8.150 nan 0.000 0.444 117 L N -0.894 120.214 121.223 -0.192 0.000 2.046 117 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 117 L C 3.063 179.825 176.870 -0.180 0.000 1.077 117 L CA 1.112 55.837 54.840 -0.192 0.000 0.747 117 L CB -0.519 41.424 42.059 -0.192 0.000 0.896 117 L HN 0.443 nan 8.230 nan 0.000 0.432 118 A N -0.766 121.954 122.820 -0.167 0.000 2.019 118 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 118 A C 2.096 179.579 177.584 -0.168 0.000 1.164 118 A CA 1.276 53.230 52.037 -0.137 0.000 0.644 118 A CB -0.235 18.714 19.000 -0.085 0.000 0.805 118 A HN 0.335 nan 8.150 nan 0.000 0.449 119 E N -1.406 118.640 120.200 -0.257 0.000 2.478 119 E HA 0.154 4.504 4.350 -0.001 0.000 0.194 119 E C 1.183 177.668 176.600 -0.191 0.000 1.045 119 E CA 0.712 56.960 56.400 -0.254 0.000 0.868 119 E CB 0.011 29.473 29.700 -0.396 0.000 0.885 119 E HN 0.791 nan 8.360 nan 0.000 0.505 120 G N 1.255 109.940 108.800 -0.191 0.000 2.131 120 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.223 120 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.223 120 G C 0.198 174.966 174.900 -0.220 0.000 0.990 120 G CA 0.019 45.011 45.100 -0.180 0.000 0.671 120 G HN 0.173 nan 8.290 nan 0.000 0.521 121 L N 0.611 121.691 121.223 -0.238 0.000 2.418 121 L HA 0.627 4.967 4.340 -0.001 0.000 0.265 121 L C 1.408 178.047 176.870 -0.387 0.000 1.143 121 L CA -0.188 54.482 54.840 -0.284 0.000 0.809 121 L CB 1.040 42.981 42.059 -0.197 0.000 1.124 121 L HN 0.210 nan 8.230 nan 0.000 0.456 122 G N 1.116 109.514 108.800 -0.672 0.000 2.448 122 G HA2 0.501 4.460 3.960 -0.001 0.000 0.285 122 G HA3 0.501 4.460 3.960 -0.001 0.000 0.285 122 G C -0.886 173.826 174.900 -0.314 0.000 1.176 122 G CA -0.298 44.263 45.100 -0.898 0.000 0.852 122 G HN 0.311 nan 8.290 nan 0.000 0.530 123 V N 2.144 122.060 119.914 0.004 0.000 2.540 123 V HA 0.353 4.472 4.120 -0.001 0.000 0.302 123 V C -0.153 176.131 176.094 0.316 0.000 1.035 123 V CA -0.563 61.847 62.300 0.184 0.000 0.873 123 V CB 1.836 33.662 31.823 0.004 0.000 0.992 123 V HN 0.633 nan 8.190 nan 0.000 0.428 124 I N 4.381 125.110 120.570 0.264 0.000 2.310 124 I HA 0.502 4.672 4.170 -0.001 0.000 0.287 124 I C 0.637 176.791 176.117 0.062 0.000 1.073 124 I CA -0.156 61.208 61.300 0.107 0.000 1.216 124 I CB 1.130 39.166 38.000 0.060 0.000 1.415 124 I HN 0.686 nan 8.210 nan 0.000 0.480 125 A N 6.251 129.091 122.820 0.033 0.000 2.309 125 A HA 0.502 4.822 4.320 -0.001 0.000 0.290 125 A C -0.219 177.365 177.584 0.000 0.000 1.206 125 A CA -0.333 51.710 52.037 0.011 0.000 0.850 125 A CB 0.080 19.076 19.000 -0.007 0.000 1.118 125 A HN 0.756 nan 8.150 nan 0.000 0.523 126 C N 3.046 122.338 119.300 -0.014 0.000 2.358 126 C HA 0.790 5.249 4.460 -0.001 0.000 0.342 126 C C 0.352 175.313 174.990 -0.049 0.000 1.234 126 C CA -0.405 58.583 59.018 -0.050 0.000 1.969 126 C CB -0.507 27.172 27.740 -0.101 0.000 2.346 126 C HN 0.805 nan 8.230 nan 0.000 0.525 127 I N 0.001 120.550 120.570 -0.035 0.000 3.191 127 I HA 1.040 5.210 4.170 -0.001 0.000 0.313 127 I C -0.206 175.929 176.117 0.030 0.000 1.193 127 I CA -0.573 60.735 61.300 0.014 0.000 0.968 127 I CB 2.257 40.285 38.000 0.046 0.000 1.262 127 I HN 0.903 nan 8.210 nan 0.000 0.456 128 G N 1.773 110.633 108.800 0.100 0.000 2.308 128 G HA2 0.382 4.341 3.960 -0.001 0.000 0.288 128 G HA3 0.382 4.341 3.960 -0.001 0.000 0.288 128 G C -1.852 173.125 174.900 0.129 0.000 1.722 128 G CA -0.736 44.402 45.100 0.065 0.000 0.924 128 G HN 0.964 nan 8.290 nan 0.000 0.732 129 E N 2.010 122.319 120.200 0.182 0.000 2.277 129 E HA 0.545 4.895 4.350 -0.001 0.000 0.274 129 E C -0.144 176.542 176.600 0.144 0.000 1.022 129 E CA -0.491 56.007 56.400 0.164 0.000 0.853 129 E CB 1.776 31.596 29.700 0.198 0.000 1.086 129 E HN 0.383 nan 8.360 nan 0.000 0.397 130 K N 1.274 121.710 120.400 0.060 0.000 2.180 130 K HA 0.069 4.388 4.320 -0.001 0.000 0.251 130 K C 1.069 177.774 176.600 0.174 0.000 1.014 130 K CA -0.458 55.855 56.287 0.043 0.000 0.913 130 K CB 0.481 32.924 32.500 -0.095 0.000 1.008 130 K HN 0.396 nan 8.250 nan 0.000 0.490 131 L N 2.426 123.763 121.223 0.190 0.000 2.013 131 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 131 L C 1.698 178.547 176.870 -0.034 0.000 1.073 131 L CA 2.079 56.938 54.840 0.031 0.000 0.753 131 L CB -0.639 41.414 42.059 -0.009 0.000 0.890 131 L HN 0.908 nan 8.230 nan 0.000 0.432 132 D N -1.227 119.164 120.400 -0.014 0.000 2.178 132 D HA -0.259 4.380 4.640 -0.001 0.000 0.201 132 D C 1.680 177.973 176.300 -0.013 0.000 0.980 132 D CA 1.659 55.646 54.000 -0.023 0.000 0.842 132 D CB -0.421 40.369 40.800 -0.016 0.000 0.948 132 D HN 0.610 nan 8.370 nan 0.000 0.472 133 E N 0.406 120.610 120.200 0.008 0.000 2.106 133 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 133 E C 2.341 178.951 176.600 0.016 0.000 0.984 133 E CA 0.436 56.847 56.400 0.018 0.000 0.806 133 E CB -0.059 29.664 29.700 0.039 0.000 0.750 133 E HN 0.217 nan 8.360 nan 0.000 0.458 134 R N 1.380 121.893 120.500 0.022 0.000 2.081 134 R HA -0.189 4.150 4.340 -0.001 0.000 0.235 134 R C 1.925 178.196 176.300 -0.048 0.000 1.131 134 R CA 1.932 58.032 56.100 0.000 0.000 0.960 134 R CB 0.031 30.302 30.300 -0.047 0.000 0.856 134 R HN 0.243 nan 8.270 nan 0.000 0.436 135 E N -0.580 119.578 120.200 -0.069 0.000 2.230 135 E HA 0.005 4.355 4.350 -0.001 0.000 0.192 135 E C 1.665 178.240 176.600 -0.042 0.000 0.987 135 E CA 0.669 57.028 56.400 -0.069 0.000 0.841 135 E CB -0.045 29.607 29.700 -0.081 0.000 0.783 135 E HN 0.351 nan 8.360 nan 0.000 0.481 136 A N 1.599 124.401 122.820 -0.029 0.000 2.216 136 A HA 0.174 4.493 4.320 -0.001 0.000 0.214 136 A C 1.926 179.500 177.584 -0.017 0.000 1.160 136 A CA 0.821 52.847 52.037 -0.019 0.000 0.725 136 A CB -0.864 18.130 19.000 -0.010 0.000 0.784 136 A HN 0.450 nan 8.150 nan 0.000 0.472 137 G N -0.376 108.411 108.800 -0.021 0.000 2.182 137 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 137 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 137 G C 0.427 175.311 174.900 -0.026 0.000 1.042 137 G CA 0.454 45.540 45.100 -0.023 0.000 0.775 137 G HN 1.478 nan 8.290 nan 0.000 0.501 138 I N -3.876 116.680 120.570 -0.022 0.000 3.707 138 I HA 0.365 4.535 4.170 -0.001 0.000 0.330 138 I C 1.480 177.571 176.117 -0.044 0.000 1.572 138 I CA 0.282 61.563 61.300 -0.033 0.000 1.104 138 I CB 0.078 38.070 38.000 -0.013 0.000 1.240 138 I HN -0.099 nan 8.210 nan 0.000 0.475 139 T N 0.917 115.450 114.554 -0.036 0.000 2.635 139 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 139 T C 1.581 176.187 174.700 -0.156 0.000 1.040 139 T CA 2.455 64.540 62.100 -0.025 0.000 1.156 139 T CB -0.143 68.739 68.868 0.023 0.000 0.863 139 T HN 0.575 nan 8.240 nan 0.000 0.430 140 E N 0.720 120.752 120.200 -0.280 0.000 2.033 140 E HA -0.219 4.131 4.350 -0.001 0.000 0.199 140 E C 2.385 178.599 176.600 -0.643 0.000 1.011 140 E CA 1.325 57.331 56.400 -0.657 0.000 0.815 140 E CB -0.111 29.235 29.700 -0.590 0.000 0.755 140 E HN 0.314 nan 8.360 nan 0.000 0.451 141 K N 0.228 120.457 120.400 -0.285 0.000 2.074 141 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 141 K C 2.070 178.647 176.600 -0.038 0.000 1.048 141 K CA 1.612 57.845 56.287 -0.090 0.000 0.926 141 K CB -0.111 32.377 32.500 -0.019 0.000 0.713 141 K HN 0.062 nan 8.250 nan 0.000 0.444 142 V N 0.901 120.783 119.914 -0.054 0.000 2.283 142 V HA -0.219 3.901 4.120 -0.001 0.000 0.243 142 V C 2.371 178.465 176.094 -0.000 0.000 1.039 142 V CA 1.776 64.075 62.300 -0.001 0.000 1.016 142 V CB -0.253 31.586 31.823 0.027 0.000 0.650 142 V HN 0.371 nan 8.190 nan 0.000 0.449 143 V N -2.489 117.408 119.914 -0.029 0.000 2.490 143 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 143 V C 2.233 178.329 176.094 0.004 0.000 1.061 143 V CA 1.880 64.176 62.300 -0.006 0.000 1.064 143 V CB -1.234 30.576 31.823 -0.021 0.000 0.670 143 V HN 0.451 nan 8.190 nan 0.000 0.461 144 F N 0.847 120.655 119.950 -0.237 0.000 2.102 144 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 144 F C 2.802 178.373 175.800 -0.381 0.000 1.105 144 F CA 1.871 59.612 58.000 -0.431 0.000 1.239 144 F CB -0.177 38.727 39.000 -0.161 0.000 0.991 144 F HN 0.202 nan 8.300 nan 0.000 0.474 145 E N 0.297 120.518 120.200 0.034 0.000 2.058 145 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 145 E C 2.100 178.664 176.600 -0.060 0.000 0.997 145 E CA 1.509 57.910 56.400 0.002 0.000 0.801 145 E CB -0.084 29.636 29.700 0.033 0.000 0.746 145 E HN 0.485 nan 8.360 nan 0.000 0.450 146 Q N -0.710 119.053 119.800 -0.063 0.000 2.119 146 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 146 Q C 2.164 178.086 176.000 -0.131 0.000 0.972 146 Q CA 1.684 57.447 55.803 -0.067 0.000 0.847 146 Q CB 0.081 28.801 28.738 -0.030 0.000 0.903 146 Q HN 0.225 nan 8.270 nan 0.000 0.433 147 T N 0.844 115.243 114.554 -0.258 0.000 2.857 147 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 147 T C 1.655 176.087 174.700 -0.446 0.000 1.048 147 T CA 1.038 62.901 62.100 -0.395 0.000 1.139 147 T CB -0.043 68.405 68.868 -0.700 0.000 0.874 147 T HN 0.203 nan 8.240 nan 0.000 0.455 148 K N 1.060 121.170 120.400 -0.484 0.000 2.057 148 K HA 0.000 4.320 4.320 -0.001 0.000 0.207 148 K C 2.442 179.048 176.600 0.010 0.000 1.049 148 K CA 1.153 57.367 56.287 -0.122 0.000 0.931 148 K CB -0.246 32.279 32.500 0.042 0.000 0.714 148 K HN 0.275 nan 8.250 nan 0.000 0.440 149 A N 0.888 123.687 122.820 -0.035 0.000 1.969 149 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 149 A C 1.988 179.561 177.584 -0.019 0.000 1.169 149 A CA 1.114 53.144 52.037 -0.012 0.000 0.635 149 A CB -0.384 18.603 19.000 -0.022 0.000 0.810 149 A HN 0.301 nan 8.150 nan 0.000 0.445 150 I N -0.340 120.209 120.570 -0.035 0.000 2.162 150 I HA -0.211 3.958 4.170 -0.001 0.000 0.238 150 I C 2.953 179.054 176.117 -0.027 0.000 1.076 150 I CA 1.057 62.329 61.300 -0.047 0.000 1.353 150 I CB -0.355 37.619 38.000 -0.044 0.000 1.063 150 I HN 0.304 nan 8.210 nan 0.000 0.408 151 A N 0.254 123.137 122.820 0.105 0.000 1.978 151 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 151 A C 1.805 179.505 177.584 0.193 0.000 1.170 151 A CA 2.113 54.333 52.037 0.305 0.000 0.636 151 A CB -0.684 18.713 19.000 0.662 0.000 0.810 151 A HN 0.380 nan 8.150 nan 0.000 0.448 152 D N 0.073 120.550 120.400 0.128 0.000 2.309 152 D HA -0.059 4.580 4.640 -0.001 0.000 0.212 152 D C 0.679 176.991 176.300 0.020 0.000 0.968 152 D CA 0.767 54.817 54.000 0.084 0.000 0.882 152 D CB -0.142 40.697 40.800 0.064 0.000 0.918 152 D HN 0.503 nan 8.370 nan 0.000 0.503 153 N N -0.136 118.546 118.700 -0.031 0.000 2.291 153 N HA 0.073 4.813 4.740 -0.001 0.000 0.244 153 N C -0.830 174.585 175.510 -0.157 0.000 1.216 153 N CA 0.033 53.036 53.050 -0.079 0.000 0.879 153 N CB 2.329 40.768 38.487 -0.081 0.000 1.167 153 N HN -0.082 nan 8.380 nan 0.000 0.515 154 V N 1.506 121.297 119.914 -0.205 0.000 2.349 154 V HA 0.233 4.353 4.120 -0.001 0.000 0.284 154 V C 0.843 176.784 176.094 -0.254 0.000 1.014 154 V CA -0.501 61.555 62.300 -0.406 0.000 0.826 154 V CB 1.915 33.143 31.823 -0.991 0.000 1.009 154 V HN 0.020 nan 8.190 nan 0.000 0.431 155 K N 1.626 121.920 120.400 -0.177 0.000 2.284 155 K HA 0.134 4.453 4.320 -0.001 0.000 0.198 155 K C 0.200 176.778 176.600 -0.037 0.000 1.048 155 K CA 0.403 56.652 56.287 -0.064 0.000 0.987 155 K CB 0.426 32.898 32.500 -0.048 0.000 0.800 155 K HN 0.564 nan 8.250 nan 0.000 0.486 156 D N -0.899 119.428 120.400 -0.122 0.000 2.402 156 D HA 0.085 4.724 4.640 -0.001 0.000 0.252 156 D C -0.505 175.744 176.300 -0.085 0.000 1.294 156 D CA -0.593 53.384 54.000 -0.039 0.000 0.948 156 D CB 0.313 41.087 40.800 -0.043 0.000 1.202 156 D HN -0.022 nan 8.370 nan 0.000 0.561 157 W N 2.101 123.400 121.300 -0.002 0.000 2.825 157 W HA -0.077 4.583 4.660 -0.001 0.000 0.243 157 W C 2.396 178.916 176.519 0.002 0.000 1.293 157 W CA 0.712 58.059 57.345 0.004 0.000 1.403 157 W CB 0.018 29.489 29.460 0.019 0.000 1.134 157 W HN 0.462 nan 8.180 nan 0.000 0.666 158 S N -0.064 115.735 115.700 0.165 0.000 2.469 158 S HA -0.141 4.329 4.470 -0.001 0.000 0.238 158 S C 1.430 176.070 174.600 0.067 0.000 0.998 158 S CA 0.968 59.234 58.200 0.109 0.000 0.957 158 S CB -0.192 63.047 63.200 0.065 0.000 0.764 158 S HN 0.244 nan 8.310 nan 0.000 0.514 159 K N 0.728 121.128 120.400 0.001 0.000 2.438 159 K HA 0.380 4.699 4.320 -0.001 0.000 0.205 159 K C -0.682 175.889 176.600 -0.048 0.000 1.033 159 K CA -0.021 56.208 56.287 -0.096 0.000 1.089 159 K CB 1.288 33.652 32.500 -0.228 0.000 0.857 159 K HN 0.258 nan 8.250 nan 0.000 0.522 160 V N 1.512 121.458 119.914 0.053 0.000 2.581 160 V HA 0.375 4.495 4.120 -0.001 0.000 0.303 160 V C -0.194 175.987 176.094 0.145 0.000 1.041 160 V CA -0.882 61.467 62.300 0.082 0.000 0.907 160 V CB 2.314 34.105 31.823 -0.055 0.000 0.994 160 V HN -0.206 nan 8.190 nan 0.000 0.442 161 V N 5.085 125.039 119.914 0.067 0.000 2.483 161 V HA 0.409 4.529 4.120 -0.001 0.000 0.297 161 V C -0.213 175.861 176.094 -0.034 0.000 1.027 161 V CA -0.512 61.719 62.300 -0.115 0.000 0.855 161 V CB 1.822 33.285 31.823 -0.599 0.000 0.995 161 V HN 0.638 nan 8.190 nan 0.000 0.424 162 L N 4.077 125.314 121.223 0.024 0.000 2.380 162 L HA 0.646 4.985 4.340 -0.001 0.000 0.273 162 L C 0.476 177.331 176.870 -0.026 0.000 1.138 162 L CA -0.093 54.765 54.840 0.030 0.000 0.832 162 L CB 1.405 43.495 42.059 0.051 0.000 1.124 162 L HN 0.807 nan 8.230 nan 0.000 0.454 163 A N 4.560 127.371 122.820 -0.016 0.000 2.323 163 A HA 0.289 4.608 4.320 -0.001 0.000 0.305 163 A C -1.225 176.356 177.584 -0.005 0.000 1.275 163 A CA -0.423 51.604 52.037 -0.018 0.000 0.804 163 A CB 0.461 19.441 19.000 -0.034 0.000 1.152 163 A HN 0.574 nan 8.150 nan 0.000 0.487 164 Y N 2.862 123.096 120.300 -0.110 0.000 2.504 164 Y HA 0.455 5.005 4.550 -0.000 0.000 0.351 164 Y C -0.139 175.686 175.900 -0.124 0.000 0.988 164 Y CA -0.746 57.299 58.100 -0.092 0.000 1.239 164 Y CB 0.590 38.995 38.460 -0.091 0.000 1.128 164 Y HN 0.695 nan 8.280 nan 0.000 0.525 165 E N 7.977 127.766 120.200 -0.687 0.000 2.331 165 E HA 0.348 4.698 4.350 -0.001 0.000 0.243 165 E C -3.028 173.105 176.600 -0.779 0.000 0.925 165 E CA -2.512 53.421 56.400 -0.778 0.000 0.760 165 E CB 1.005 30.384 29.700 -0.534 0.000 1.254 165 E HN 0.342 nan 8.360 nan 0.000 0.419 166 P HA -0.076 nan 4.420 nan 0.000 0.268 166 P C 0.971 177.846 177.300 -0.708 0.000 1.204 166 P CA -0.250 62.376 63.100 -0.789 0.000 0.768 166 P CB 1.407 32.471 31.700 -1.061 0.000 0.842 167 V N 3.616 123.300 119.914 -0.384 0.000 2.392 167 V HA -0.198 3.921 4.120 -0.001 0.000 0.249 167 V C 2.181 178.177 176.094 -0.163 0.000 1.059 167 V CA 1.921 64.091 62.300 -0.216 0.000 1.051 167 V CB -1.445 30.293 31.823 -0.142 0.000 0.658 167 V HN 0.715 nan 8.190 nan 0.000 0.455 168 W N 0.544 121.812 121.300 -0.053 0.000 2.721 168 W HA 0.180 4.839 4.660 -0.001 0.000 0.245 168 W C 1.745 178.263 176.519 -0.002 0.000 1.276 168 W CA 0.812 58.143 57.345 -0.024 0.000 1.342 168 W CB -0.749 28.705 29.460 -0.010 0.000 1.135 168 W HN 0.321 nan 8.180 nan 0.000 0.654 169 A N 0.745 123.292 122.820 -0.455 0.000 2.252 169 A HA 0.264 4.583 4.320 -0.001 0.000 0.213 169 A C 0.837 178.306 177.584 -0.193 0.000 1.188 169 A CA -0.233 51.592 52.037 -0.353 0.000 0.863 169 A CB -0.382 18.217 19.000 -0.668 0.000 0.893 169 A HN 0.151 nan 8.150 nan 0.000 0.495 170 I N 0.754 121.210 120.570 -0.190 0.000 2.379 170 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 170 I C 1.488 177.588 176.117 -0.028 0.000 1.063 170 I CA 0.786 62.021 61.300 -0.108 0.000 1.351 170 I CB 0.505 38.447 38.000 -0.096 0.000 1.410 170 I HN 0.403 nan 8.210 nan 0.000 0.505 171 G N 4.092 112.887 108.800 -0.008 0.000 2.175 171 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.265 171 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.265 171 G C 0.786 175.702 174.900 0.026 0.000 0.979 171 G CA 0.829 45.939 45.100 0.016 0.000 0.663 171 G HN 0.705 nan 8.290 nan 0.000 0.533 172 T N -2.556 112.018 114.554 0.033 0.000 3.044 172 T HA 0.427 4.777 4.350 -0.001 0.000 0.250 172 T C 2.354 177.091 174.700 0.062 0.000 1.081 172 T CA 1.322 63.456 62.100 0.056 0.000 1.040 172 T CB 0.399 69.322 68.868 0.090 0.000 0.962 172 T HN 2.054 nan 8.240 nan 0.000 0.506 173 G N 2.422 111.255 108.800 0.054 0.000 2.187 173 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.261 173 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.261 173 G C -0.114 174.838 174.900 0.086 0.000 1.000 173 G CA 0.078 45.213 45.100 0.059 0.000 0.718 173 G HN 0.597 nan 8.290 nan 0.000 0.519 174 N N 1.270 120.042 118.700 0.119 0.000 2.904 174 N HA 0.361 5.101 4.740 -0.001 0.000 0.257 174 N C -2.628 173.019 175.510 0.228 0.000 1.363 174 N CA -1.075 52.088 53.050 0.189 0.000 0.856 174 N CB 2.013 40.650 38.487 0.249 0.000 1.166 174 N HN 0.289 nan 8.380 nan 0.000 0.499 175 P HA 0.187 nan 4.420 nan 0.000 0.276 175 P C -0.203 177.237 177.300 0.234 0.000 1.252 175 P CA -0.502 62.708 63.100 0.183 0.000 0.802 175 P CB 0.977 32.772 31.700 0.159 0.000 1.035 176 N N 0.046 118.855 118.700 0.182 0.000 2.412 176 N HA 0.051 4.790 4.740 -0.001 0.000 0.254 176 N C 0.351 175.883 175.510 0.038 0.000 1.232 176 N CA 0.507 53.656 53.050 0.166 0.000 0.880 176 N CB -0.280 38.203 38.487 -0.005 0.000 1.076 176 N HN 0.437 nan 8.380 nan 0.000 0.458 177 T N 0.242 114.850 114.554 0.091 0.000 2.855 177 T HA 0.100 4.450 4.350 -0.001 0.000 0.314 177 T C -1.562 173.119 174.700 -0.032 0.000 1.077 177 T CA -1.237 60.882 62.100 0.031 0.000 1.095 177 T CB 0.601 69.499 68.868 0.050 0.000 0.987 177 T HN 0.263 nan 8.240 nan 0.000 0.546 178 P HA -0.172 nan 4.420 nan 0.000 0.216 178 P C 1.629 178.909 177.300 -0.034 0.000 1.154 178 P CA 1.285 64.355 63.100 -0.050 0.000 0.865 178 P CB -0.014 31.676 31.700 -0.016 0.000 0.789 179 Q N -0.656 119.143 119.800 -0.001 0.000 2.084 179 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 179 Q C 2.356 178.376 176.000 0.034 0.000 0.978 179 Q CA 1.586 57.399 55.803 0.016 0.000 0.844 179 Q CB -0.910 27.842 28.738 0.023 0.000 0.898 179 Q HN 0.413 nan 8.270 nan 0.000 0.426 180 Q N -0.498 119.337 119.800 0.058 0.000 2.079 180 Q HA -0.072 4.268 4.340 -0.001 0.000 0.200 180 Q C 2.062 178.147 176.000 0.141 0.000 0.974 180 Q CA 1.291 57.167 55.803 0.122 0.000 0.840 180 Q CB -0.205 28.658 28.738 0.208 0.000 0.898 180 Q HN 0.443 nan 8.270 nan 0.000 0.430 181 A N 0.601 123.457 122.820 0.060 0.000 1.873 181 A HA -0.247 4.073 4.320 -0.001 0.000 0.215 181 A C 2.030 179.633 177.584 0.031 0.000 1.186 181 A CA 1.576 53.652 52.037 0.064 0.000 0.616 181 A CB -0.568 18.253 19.000 -0.298 0.000 0.823 181 A HN 0.262 nan 8.150 nan 0.000 0.442 182 Q N 0.390 120.168 119.800 -0.036 0.000 2.077 182 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 182 Q C 1.898 177.942 176.000 0.073 0.000 0.989 182 Q CA 2.553 58.359 55.803 0.005 0.000 0.853 182 Q CB -0.517 28.225 28.738 0.007 0.000 0.907 182 Q HN 0.748 nan 8.270 nan 0.000 0.418 183 E N -1.182 119.055 120.200 0.062 0.000 2.049 183 E HA -0.181 4.169 4.350 -0.001 0.000 0.198 183 E C 1.861 178.490 176.600 0.049 0.000 1.007 183 E CA 1.839 58.272 56.400 0.055 0.000 0.809 183 E CB -0.051 29.678 29.700 0.048 0.000 0.749 183 E HN 0.299 nan 8.360 nan 0.000 0.450 184 V N 0.897 120.827 119.914 0.027 0.000 2.358 184 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 184 V C 2.256 178.314 176.094 -0.060 0.000 1.047 184 V CA 1.974 64.206 62.300 -0.113 0.000 1.035 184 V CB -0.718 30.854 31.823 -0.420 0.000 0.658 184 V HN 0.420 nan 8.190 nan 0.000 0.452 185 H N -0.245 118.777 119.070 -0.080 0.000 2.352 185 H HA -0.219 4.337 4.556 -0.001 0.000 0.299 185 H C 2.481 177.826 175.328 0.030 0.000 1.097 185 H CA 2.019 58.065 56.048 -0.003 0.000 1.311 185 H CB 0.206 30.002 29.762 0.057 0.000 1.377 185 H HN 0.539 nan 8.280 nan 0.000 0.504 186 E N 1.196 121.494 120.200 0.163 0.000 2.077 186 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 186 E C 2.036 178.702 176.600 0.111 0.000 0.989 186 E CA 1.056 57.523 56.400 0.111 0.000 0.800 186 E CB 0.184 29.931 29.700 0.077 0.000 0.746 186 E HN 0.343 nan 8.360 nan 0.000 0.452 187 K N -0.006 120.471 120.400 0.127 0.000 2.155 187 K HA -0.081 4.239 4.320 -0.001 0.000 0.203 187 K C 2.220 179.017 176.600 0.329 0.000 1.052 187 K CA 0.811 57.236 56.287 0.230 0.000 0.948 187 K CB -0.014 32.609 32.500 0.205 0.000 0.728 187 K HN 0.230 nan 8.250 nan 0.000 0.448 188 L N 0.321 121.667 121.223 0.204 0.000 2.093 188 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 188 L C 2.662 179.608 176.870 0.126 0.000 1.085 188 L CA 1.055 55.991 54.840 0.159 0.000 0.755 188 L CB -0.295 41.755 42.059 -0.015 0.000 0.904 188 L HN 0.134 nan 8.230 nan 0.000 0.435 189 R N 0.125 120.677 120.500 0.086 0.000 2.092 189 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 189 R C 2.292 178.620 176.300 0.046 0.000 1.119 189 R CA 1.275 57.404 56.100 0.049 0.000 0.970 189 R CB -0.419 29.912 30.300 0.052 0.000 0.864 189 R HN 0.377 nan 8.270 nan 0.000 0.440 190 G N -0.061 108.785 108.800 0.077 0.000 2.446 190 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.217 190 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.217 190 G C 1.149 176.061 174.900 0.020 0.000 1.168 190 G CA 0.714 45.842 45.100 0.047 0.000 0.771 190 G HN 0.551 nan 8.290 nan 0.000 0.551 191 W N 1.105 122.317 121.300 -0.147 0.000 2.318 191 W HA -0.080 4.580 4.660 -0.000 0.000 0.313 191 W C 2.439 178.900 176.519 -0.096 0.000 1.221 191 W CA 1.504 58.710 57.345 -0.231 0.000 1.266 191 W CB -0.285 28.824 29.460 -0.587 0.000 1.150 191 W HN 0.130 nan 8.180 nan 0.000 0.496 192 L N 0.456 121.790 121.223 0.186 0.000 2.046 192 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 192 L C 2.616 179.369 176.870 -0.195 0.000 1.077 192 L CA 1.845 56.681 54.840 -0.007 0.000 0.747 192 L CB -0.954 41.025 42.059 -0.133 0.000 0.896 192 L HN -0.012 nan 8.230 nan 0.000 0.432 193 K N 0.122 120.426 120.400 -0.159 0.000 2.009 193 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 193 K C 2.215 178.663 176.600 -0.253 0.000 1.049 193 K CA 2.017 58.199 56.287 -0.175 0.000 0.929 193 K CB -0.010 32.417 32.500 -0.121 0.000 0.714 193 K HN 0.343 nan 8.250 nan 0.000 0.440 194 S N -0.982 114.509 115.700 -0.348 0.000 2.461 194 S HA -0.079 4.391 4.470 -0.001 0.000 0.228 194 S C 1.418 175.591 174.600 -0.710 0.000 1.005 194 S CA 0.912 58.806 58.200 -0.509 0.000 0.942 194 S CB -0.273 62.558 63.200 -0.616 0.000 0.776 194 S HN 0.453 nan 8.310 nan 0.000 0.514 195 H N -0.533 118.145 119.070 -0.653 0.000 2.681 195 H HA 0.410 4.966 4.556 -0.000 0.000 0.268 195 H C 1.470 176.528 175.328 -0.449 0.000 0.967 195 H CA 0.642 56.234 56.048 -0.759 0.000 1.233 195 H CB 0.594 29.337 29.762 -1.699 0.000 1.445 195 H HN 0.199 nan 8.280 nan 0.000 0.494 196 V N -0.940 118.818 119.914 -0.260 0.000 3.405 196 V HA 0.261 4.381 4.120 -0.001 0.000 0.211 196 V C 0.332 176.344 176.094 -0.137 0.000 1.151 196 V CA 0.605 62.827 62.300 -0.130 0.000 1.323 196 V CB 0.633 32.365 31.823 -0.151 0.000 1.357 196 V HN 0.382 nan 8.190 nan 0.000 0.506 197 S N -1.709 113.889 115.700 -0.171 0.000 2.595 197 S HA 0.272 4.741 4.470 -0.001 0.000 0.270 197 S C -0.137 174.381 174.600 -0.136 0.000 1.145 197 S CA -0.373 57.748 58.200 -0.132 0.000 0.825 197 S CB 1.366 64.516 63.200 -0.083 0.000 1.107 197 S HN 0.239 nan 8.310 nan 0.000 0.461 198 D N 1.277 121.615 120.400 -0.102 0.000 2.092 198 D HA -0.112 4.527 4.640 -0.001 0.000 0.193 198 D C 2.250 178.507 176.300 -0.072 0.000 0.994 198 D CA 2.076 56.026 54.000 -0.082 0.000 0.828 198 D CB -0.552 40.212 40.800 -0.060 0.000 0.963 198 D HN 0.742 nan 8.370 nan 0.000 0.450 199 A N 0.645 123.430 122.820 -0.058 0.000 1.908 199 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 199 A C 2.578 180.129 177.584 -0.056 0.000 1.181 199 A CA 1.305 53.319 52.037 -0.039 0.000 0.627 199 A CB -0.748 18.241 19.000 -0.019 0.000 0.818 199 A HN 0.168 nan 8.150 nan 0.000 0.445 200 V N -0.366 119.484 119.914 -0.107 0.000 2.427 200 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 200 V C 3.009 178.960 176.094 -0.238 0.000 1.051 200 V CA 1.779 63.958 62.300 -0.202 0.000 1.048 200 V CB -1.024 30.567 31.823 -0.386 0.000 0.666 200 V HN 0.622 nan 8.190 nan 0.000 0.456 201 A N -0.965 121.740 122.820 -0.193 0.000 1.898 201 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 201 A C 2.113 179.654 177.584 -0.072 0.000 1.181 201 A CA 1.738 53.688 52.037 -0.144 0.000 0.620 201 A CB -0.415 18.519 19.000 -0.110 0.000 0.819 201 A HN 0.492 nan 8.150 nan 0.000 0.442 202 Q N -0.076 119.696 119.800 -0.048 0.000 2.311 202 Q HA -0.027 4.313 4.340 -0.001 0.000 0.203 202 Q C 2.181 178.184 176.000 0.005 0.000 0.954 202 Q CA 1.551 57.349 55.803 -0.007 0.000 0.885 202 Q CB -0.102 28.635 28.738 -0.001 0.000 0.963 202 Q HN 0.794 nan 8.270 nan 0.000 0.471 203 S N -2.589 113.108 115.700 -0.006 0.000 2.497 203 S HA 0.157 4.626 4.470 -0.001 0.000 0.218 203 S C 0.736 175.357 174.600 0.036 0.000 1.023 203 S CA -0.293 57.921 58.200 0.024 0.000 0.913 203 S CB 0.205 63.426 63.200 0.034 0.000 0.800 203 S HN 0.034 nan 8.310 nan 0.000 0.505 204 T N 3.609 118.166 114.554 0.005 0.000 2.794 204 T HA 0.432 4.782 4.350 -0.001 0.000 0.296 204 T C -0.212 174.501 174.700 0.022 0.000 0.949 204 T CA -0.296 61.822 62.100 0.030 0.000 1.101 204 T CB 0.647 69.491 68.868 -0.040 0.000 0.905 204 T HN 0.171 nan 8.240 nan 0.000 0.516 205 R N 2.642 123.152 120.500 0.017 0.000 2.347 205 R HA 0.394 4.734 4.340 -0.001 0.000 0.304 205 R C -0.246 176.039 176.300 -0.025 0.000 1.072 205 R CA -0.033 56.056 56.100 -0.018 0.000 0.980 205 R CB 0.067 30.303 30.300 -0.105 0.000 0.986 205 R HN 0.583 nan 8.270 nan 0.000 0.448 206 I N 5.741 126.324 120.570 0.022 0.000 2.390 206 I HA 0.307 4.477 4.170 -0.001 0.000 0.283 206 I C 0.150 176.358 176.117 0.151 0.000 1.016 206 I CA -0.648 60.658 61.300 0.011 0.000 1.151 206 I CB 0.702 38.669 38.000 -0.054 0.000 1.293 206 I HN 0.523 nan 8.210 nan 0.000 0.458 207 I N 3.086 123.711 120.570 0.091 0.000 2.566 207 I HA 0.478 4.647 4.170 -0.001 0.000 0.303 207 I C -0.980 175.341 176.117 0.341 0.000 0.983 207 I CA -0.698 60.688 61.300 0.143 0.000 1.235 207 I CB 1.383 39.391 38.000 0.014 0.000 1.386 207 I HN 0.472 nan 8.210 nan 0.000 0.494 208 Y N 3.416 123.874 120.300 0.265 0.000 2.342 208 Y HA 0.745 5.294 4.550 -0.000 0.000 0.334 208 Y C -0.020 176.042 175.900 0.270 0.000 1.067 208 Y CA -0.373 57.945 58.100 0.362 0.000 1.128 208 Y CB 1.645 40.296 38.460 0.319 0.000 1.200 208 Y HN 0.835 nan 8.280 nan 0.000 0.464 209 G N 1.750 109.996 108.800 -0.924 0.000 2.571 209 G HA2 0.556 4.516 3.960 -0.001 0.000 0.304 209 G HA3 0.556 4.516 3.960 -0.001 0.000 0.304 209 G C -0.721 173.486 174.900 -1.154 0.000 1.314 209 G CA -0.724 43.905 45.100 -0.784 0.000 0.975 209 G HN 1.415 nan 8.290 nan 0.000 0.485 210 G N -0.251 108.194 108.800 -0.592 0.000 2.492 210 G HA2 0.401 4.360 3.960 -0.001 0.000 0.283 210 G HA3 0.401 4.360 3.960 -0.001 0.000 0.283 210 G C 0.275 175.144 174.900 -0.051 0.000 1.274 210 G CA 0.183 45.072 45.100 -0.352 0.000 1.215 210 G HN 1.802 nan 8.290 nan 0.000 0.598 211 S N -1.865 113.822 115.700 -0.022 0.000 3.698 211 S HA -0.211 4.259 4.470 -0.001 0.000 0.338 211 S C 0.848 175.487 174.600 0.064 0.000 1.089 211 S CA 0.711 58.931 58.200 0.034 0.000 0.991 211 S CB -1.330 61.899 63.200 0.049 0.000 0.909 211 S HN 1.758 nan 8.310 nan 0.000 0.485 212 V N 2.417 122.362 119.914 0.051 0.000 2.508 212 V HA 0.520 4.640 4.120 -0.001 0.000 0.281 212 V C 1.019 177.079 176.094 -0.056 0.000 1.041 212 V CA 0.623 62.907 62.300 -0.026 0.000 1.016 212 V CB 1.182 32.919 31.823 -0.143 0.000 0.984 212 V HN 0.677 nan 8.190 nan 0.000 0.478 213 T N 1.340 115.850 114.554 -0.073 0.000 2.907 213 T HA 0.553 4.903 4.350 -0.001 0.000 0.290 213 T C 1.312 175.975 174.700 -0.063 0.000 1.066 213 T CA -0.020 62.056 62.100 -0.039 0.000 1.012 213 T CB 1.687 70.550 68.868 -0.009 0.000 1.184 213 T HN 0.644 nan 8.240 nan 0.000 0.522 214 G N 0.069 108.854 108.800 -0.024 0.000 2.469 214 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.220 214 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.220 214 G C 1.445 176.332 174.900 -0.022 0.000 1.136 214 G CA 0.917 46.006 45.100 -0.020 0.000 0.759 214 G HN 1.121 nan 8.290 nan 0.000 0.562 215 G N 1.219 110.010 108.800 -0.016 0.000 2.403 215 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 215 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 215 G C 1.517 176.408 174.900 -0.014 0.000 1.154 215 G CA 1.339 46.434 45.100 -0.010 0.000 0.784 215 G HN 0.681 nan 8.290 nan 0.000 0.538 216 N N -0.214 118.470 118.700 -0.028 0.000 2.250 216 N HA -0.037 4.703 4.740 -0.001 0.000 0.190 216 N C 1.912 177.396 175.510 -0.043 0.000 1.116 216 N CA 0.874 53.910 53.050 -0.024 0.000 0.881 216 N CB -0.819 37.663 38.487 -0.009 0.000 1.006 216 N HN 0.360 nan 8.380 nan 0.000 0.491 217 C N -0.174 119.061 119.300 -0.109 0.000 2.440 217 C HA 0.169 4.629 4.460 -0.001 0.000 0.278 217 C C 2.318 177.364 174.990 0.093 0.000 1.295 217 C CA 0.398 59.303 59.018 -0.188 0.000 1.738 217 C CB -1.110 26.406 27.740 -0.373 0.000 1.987 217 C HN 0.335 nan 8.230 nan 0.000 0.492 218 K N 0.849 121.277 120.400 0.047 0.000 2.063 218 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 218 K C 2.301 178.936 176.600 0.058 0.000 1.048 218 K CA 2.144 58.459 56.287 0.048 0.000 0.928 218 K CB -0.189 32.315 32.500 0.006 0.000 0.713 218 K HN 0.650 nan 8.250 nan 0.000 0.442 219 E N 0.024 120.254 120.200 0.051 0.000 2.170 219 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 219 E C 1.988 178.624 176.600 0.061 0.000 0.981 219 E CA 0.368 56.791 56.400 0.037 0.000 0.830 219 E CB 0.150 29.860 29.700 0.018 0.000 0.775 219 E HN 0.224 nan 8.360 nan 0.000 0.470 220 L N 0.559 121.855 121.223 0.121 0.000 2.046 220 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 220 L C 2.516 179.501 176.870 0.191 0.000 1.077 220 L CA 1.126 56.064 54.840 0.163 0.000 0.747 220 L CB -0.316 41.943 42.059 0.334 0.000 0.896 220 L HN 0.121 nan 8.230 nan 0.000 0.432 221 A N -0.445 122.576 122.820 0.334 0.000 1.972 221 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 221 A C 2.435 180.027 177.584 0.013 0.000 1.169 221 A CA 1.768 53.918 52.037 0.188 0.000 0.635 221 A CB -0.619 18.506 19.000 0.208 0.000 0.810 221 A HN 0.505 nan 8.150 nan 0.000 0.446 222 S N -0.715 114.986 115.700 0.003 0.000 2.561 222 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 222 S C 0.644 175.231 174.600 -0.023 0.000 0.977 222 S CA -0.093 58.083 58.200 -0.040 0.000 0.926 222 S CB -0.237 62.942 63.200 -0.035 0.000 0.769 222 S HN 0.480 nan 8.310 nan 0.000 0.533 223 Q N 1.165 120.961 119.800 -0.007 0.000 2.332 223 Q HA 0.173 4.513 4.340 -0.001 0.000 0.263 223 Q C 0.666 176.685 176.000 0.031 0.000 0.979 223 Q CA 0.195 56.003 55.803 0.009 0.000 0.885 223 Q CB 0.449 29.173 28.738 -0.023 0.000 1.218 223 Q HN 0.647 nan 8.270 nan 0.000 0.405 224 H N 2.011 121.076 119.070 -0.009 0.000 2.426 224 H HA -0.134 4.422 4.556 -0.001 0.000 0.298 224 H C 0.172 175.513 175.328 0.023 0.000 1.107 224 H CA 1.834 57.886 56.048 0.005 0.000 1.298 224 H CB 0.719 30.486 29.762 0.009 0.000 1.377 224 H HN 0.552 nan 8.280 nan 0.000 0.519 225 D N -0.410 120.098 120.400 0.179 0.000 2.513 225 D HA 0.095 4.735 4.640 -0.001 0.000 0.222 225 D C -0.664 175.743 176.300 0.179 0.000 1.210 225 D CA 0.092 54.204 54.000 0.188 0.000 0.825 225 D CB 1.198 42.124 40.800 0.210 0.000 1.037 225 D HN 0.044 nan 8.370 nan 0.000 0.506 226 V N 2.378 122.293 119.914 0.002 0.000 2.334 226 V HA 0.085 4.205 4.120 -0.001 0.000 0.267 226 V C 0.519 176.608 176.094 -0.008 0.000 1.040 226 V CA -0.196 62.030 62.300 -0.124 0.000 0.866 226 V CB 1.487 33.138 31.823 -0.287 0.000 1.019 226 V HN -0.061 nan 8.190 nan 0.000 0.468 227 D N 3.890 124.320 120.400 0.050 0.000 2.340 227 D HA 0.387 5.026 4.640 -0.001 0.000 0.217 227 D C 0.944 177.182 176.300 -0.105 0.000 1.081 227 D CA 1.037 55.074 54.000 0.062 0.000 0.842 227 D CB 1.143 41.981 40.800 0.065 0.000 0.934 227 D HN 0.770 nan 8.370 nan 0.000 0.511 228 G N -0.290 108.256 108.800 -0.423 0.000 2.339 228 G HA2 0.228 4.187 3.960 -0.001 0.000 0.275 228 G HA3 0.228 4.187 3.960 -0.001 0.000 0.275 228 G C -1.796 172.537 174.900 -0.945 0.000 1.323 228 G CA -1.069 43.413 45.100 -1.030 0.000 0.927 228 G HN 0.004 nan 8.290 nan 0.000 0.486 229 F N -0.812 119.098 119.950 -0.068 0.000 2.601 229 F HA 0.720 5.247 4.527 -0.000 0.000 0.309 229 F C -0.345 175.497 175.800 0.069 0.000 1.089 229 F CA -0.832 57.207 58.000 0.064 0.000 0.940 229 F CB 2.231 41.290 39.000 0.097 0.000 1.273 229 F HN 0.471 nan 8.300 nan 0.000 0.450 230 L N 3.655 125.019 121.223 0.235 0.000 2.265 230 L HA 0.778 5.118 4.340 -0.001 0.000 0.289 230 L C -1.138 175.814 176.870 0.136 0.000 1.033 230 L CA -0.547 54.383 54.840 0.150 0.000 0.814 230 L CB 1.061 43.155 42.059 0.058 0.000 1.203 230 L HN 0.387 nan 8.230 nan 0.000 0.423 231 V N 5.879 125.896 119.914 0.172 0.000 2.409 231 V HA 0.687 4.806 4.120 -0.001 0.000 0.291 231 V C 0.630 176.771 176.094 0.079 0.000 1.020 231 V CA 0.019 62.411 62.300 0.154 0.000 0.848 231 V CB 0.802 32.810 31.823 0.309 0.000 0.990 231 V HN 0.870 nan 8.190 nan 0.000 0.430 232 G N 3.032 111.865 108.800 0.055 0.000 2.593 232 G HA2 0.325 4.285 3.960 -0.001 0.000 0.212 232 G HA3 0.325 4.285 3.960 -0.001 0.000 0.212 232 G C 1.423 176.338 174.900 0.024 0.000 1.934 232 G CA 0.624 45.750 45.100 0.042 0.000 0.861 232 G HN 0.908 nan 8.290 nan 0.000 0.629 233 G N 1.128 109.941 108.800 0.022 0.000 2.606 233 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.221 233 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.221 233 G C 1.947 176.847 174.900 -0.000 0.000 1.152 233 G CA 2.216 47.322 45.100 0.010 0.000 0.765 233 G HN 0.934 nan 8.290 nan 0.000 0.595 234 A N 0.633 123.466 122.820 0.022 0.000 2.119 234 A HA 0.177 4.497 4.320 -0.001 0.000 0.216 234 A C 2.610 180.217 177.584 0.038 0.000 1.152 234 A CA 1.932 53.996 52.037 0.047 0.000 0.708 234 A CB -0.475 18.574 19.000 0.082 0.000 0.805 234 A HN 0.875 nan 8.150 nan 0.000 0.460 235 S N -0.070 115.585 115.700 -0.075 0.000 2.469 235 S HA -0.021 4.448 4.470 -0.001 0.000 0.238 235 S C 1.452 175.841 174.600 -0.353 0.000 0.998 235 S CA 1.138 59.054 58.200 -0.473 0.000 0.957 235 S CB -0.561 62.343 63.200 -0.494 0.000 0.764 235 S HN 0.479 nan 8.310 nan 0.000 0.514 236 L N -0.237 120.863 121.223 -0.206 0.000 2.591 236 L HA 0.328 4.668 4.340 -0.001 0.000 0.228 236 L C 0.656 177.426 176.870 -0.167 0.000 1.133 236 L CA 0.237 54.921 54.840 -0.259 0.000 0.880 236 L CB -0.148 41.797 42.059 -0.189 0.000 1.033 236 L HN 0.167 nan 8.230 nan 0.000 0.450 237 K N -0.629 119.725 120.400 -0.076 0.000 2.350 237 K HA 0.354 4.674 4.320 -0.001 0.000 0.241 237 K C -1.821 174.807 176.600 0.045 0.000 0.994 237 K CA -1.803 54.473 56.287 -0.017 0.000 0.839 237 K CB 1.440 33.942 32.500 0.003 0.000 1.244 237 K HN -0.408 nan 8.250 nan 0.000 0.443 238 P HA -0.212 nan 4.420 nan 0.000 0.222 238 P C 0.459 177.810 177.300 0.085 0.000 1.147 238 P CA 1.145 64.280 63.100 0.059 0.000 0.790 238 P CB 0.108 31.826 31.700 0.030 0.000 0.780 239 E N -1.552 118.699 120.200 0.084 0.000 2.478 239 E HA -0.156 4.193 4.350 -0.001 0.000 0.198 239 E C 1.556 178.236 176.600 0.133 0.000 1.046 239 E CA 0.108 56.555 56.400 0.079 0.000 0.870 239 E CB -1.018 28.714 29.700 0.053 0.000 0.818 239 E HN 0.111 nan 8.360 nan 0.000 0.527 240 F N 2.188 122.145 119.950 0.012 0.000 2.154 240 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 240 F C 1.934 177.758 175.800 0.040 0.000 1.087 240 F CA 1.053 59.070 58.000 0.029 0.000 1.274 240 F CB -0.267 38.761 39.000 0.046 0.000 1.009 240 F HN -0.115 nan 8.300 nan 0.000 0.485 241 V N 0.328 120.261 119.914 0.032 0.000 2.287 241 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 241 V C 2.144 178.204 176.094 -0.057 0.000 1.053 241 V CA 2.270 64.539 62.300 -0.052 0.000 1.027 241 V CB -0.735 31.095 31.823 0.011 0.000 0.646 241 V HN 0.239 nan 8.190 nan 0.000 0.447 242 D N -0.162 120.230 120.400 -0.013 0.000 2.178 242 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 242 D C 2.027 178.326 176.300 -0.002 0.000 0.980 242 D CA 1.220 55.218 54.000 -0.003 0.000 0.842 242 D CB -0.134 40.670 40.800 0.007 0.000 0.948 242 D HN 0.427 nan 8.370 nan 0.000 0.472 243 I N 0.517 121.068 120.570 -0.031 0.000 2.286 243 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 243 I C 2.342 178.509 176.117 0.083 0.000 1.104 243 I CA 0.510 61.805 61.300 -0.009 0.000 1.397 243 I CB -0.056 37.910 38.000 -0.055 0.000 1.072 243 I HN -0.092 nan 8.210 nan 0.000 0.417 244 I N 1.166 121.663 120.570 -0.122 0.000 2.335 244 I HA -0.292 3.878 4.170 -0.001 0.000 0.251 244 I C 1.034 177.238 176.117 0.144 0.000 1.129 244 I CA 1.297 62.566 61.300 -0.053 0.000 1.402 244 I CB -0.338 37.514 38.000 -0.247 0.000 1.069 244 I HN 0.317 nan 8.210 nan 0.000 0.424 245 N N 0.729 119.476 118.700 0.077 0.000 2.327 245 N HA 0.211 4.951 4.740 -0.001 0.000 0.231 245 N C 1.385 176.923 175.510 0.047 0.000 1.130 245 N CA 0.418 53.513 53.050 0.075 0.000 0.845 245 N CB 0.476 38.988 38.487 0.040 0.000 1.073 245 N HN 0.214 nan 8.380 nan 0.000 0.496 246 A N 1.189 124.062 122.820 0.088 0.000 1.917 246 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 246 A C 2.124 179.629 177.584 -0.131 0.000 1.182 246 A CA 1.422 53.490 52.037 0.052 0.000 0.633 246 A CB -0.153 19.048 19.000 0.336 0.000 0.819 246 A HN 0.234 nan 8.150 nan 0.000 0.448 247 K N -1.378 118.805 120.400 -0.362 0.000 2.103 247 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 247 K C 0.624 176.966 176.600 -0.430 0.000 1.052 247 K CA 0.793 56.787 56.287 -0.488 0.000 0.945 247 K CB -0.129 31.923 32.500 -0.748 0.000 0.722 247 K HN 0.621 nan 8.250 nan 0.000 0.443 248 H N 0.000 118.997 119.070 -0.121 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 248 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496