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 3ik9_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF 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 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.018 19.000 0.031 0.000 0.831 3 E N 2.059 122.279 120.200 0.033 0.000 2.259 3 E HA 0.281 4.631 4.350 -0.000 0.000 0.281 3 E C -0.262 176.367 176.600 0.049 0.000 1.027 3 E CA -0.220 56.199 56.400 0.032 0.000 0.838 3 E CB 1.376 31.091 29.700 0.025 0.000 1.066 3 E HN 0.593 nan 8.360 nan 0.000 0.401 4 K N 2.980 123.408 120.400 0.046 0.000 2.258 4 K HA 0.231 4.551 4.320 -0.000 0.000 0.264 4 K C -2.235 174.417 176.600 0.087 0.000 1.007 4 K CA -1.468 54.861 56.287 0.069 0.000 0.941 4 K CB -0.089 32.444 32.500 0.055 0.000 0.966 4 K HN 0.152 nan 8.250 nan 0.000 0.480 5 P HA -0.036 nan 4.420 nan 0.000 0.266 5 P C -1.139 176.219 177.300 0.097 0.000 1.195 5 P CA 0.127 63.294 63.100 0.111 0.000 0.768 5 P CB 0.457 32.234 31.700 0.127 0.000 0.838 6 K N 3.083 123.512 120.400 0.049 0.000 2.535 6 K HA 0.358 4.678 4.320 -0.000 0.000 0.253 6 K C -1.396 175.185 176.600 -0.033 0.000 0.953 6 K CA -0.688 55.595 56.287 -0.007 0.000 0.863 6 K CB 0.462 32.951 32.500 -0.019 0.000 1.111 6 K HN 0.181 nan 8.250 nan 0.000 0.431 7 L N 5.217 126.381 121.223 -0.098 0.000 2.265 7 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 7 L C 0.008 176.794 176.870 -0.140 0.000 1.058 7 L CA -0.171 54.620 54.840 -0.082 0.000 0.809 7 L CB 0.793 42.770 42.059 -0.136 0.000 1.179 7 L HN 0.533 nan 8.230 nan 0.000 0.429 8 H N 4.059 123.120 119.070 -0.014 0.000 2.476 8 H HA 0.503 5.059 4.556 -0.000 0.000 0.328 8 H C -1.231 174.150 175.328 0.089 0.000 1.073 8 H CA -0.337 55.716 56.048 0.008 0.000 1.229 8 H CB 1.926 31.692 29.762 0.006 0.000 1.432 8 H HN 0.537 nan 8.280 nan 0.000 0.477 9 Y N 1.674 121.965 120.300 -0.016 0.000 2.814 9 Y HA 0.136 4.686 4.550 -0.000 0.000 0.348 9 Y C -1.309 174.574 175.900 -0.028 0.000 1.245 9 Y CA -1.436 56.560 58.100 -0.173 0.000 1.086 9 Y CB 0.710 39.137 38.460 -0.056 0.000 1.373 9 Y HN 0.430 nan 8.280 nan 0.000 0.451 10 F N 1.678 121.435 119.950 -0.322 0.000 2.535 10 F HA 0.143 4.670 4.527 -0.000 0.000 0.332 10 F C 0.972 176.962 175.800 0.318 0.000 1.208 10 F CA -0.112 57.858 58.000 -0.050 0.000 1.330 10 F CB 0.232 39.094 39.000 -0.230 0.000 1.167 10 F HN 0.401 nan 8.300 nan 0.000 0.597 11 N N 1.156 120.073 118.700 0.362 0.000 2.508 11 N HA 0.440 5.180 4.740 -0.000 0.000 0.253 11 N C -0.354 175.273 175.510 0.196 0.000 1.145 11 N CA 0.256 53.246 53.050 -0.099 0.000 0.973 11 N CB -0.046 38.073 38.487 -0.613 0.000 1.305 11 N HN 0.856 nan 8.380 nan 0.000 0.506 12 G N 2.202 111.154 108.800 0.253 0.000 2.313 12 G HA2 0.091 4.051 3.960 -0.000 0.000 0.296 12 G HA3 0.091 4.051 3.960 -0.000 0.000 0.296 12 G C 0.207 175.219 174.900 0.186 0.000 1.356 12 G CA -0.704 44.405 45.100 0.016 0.000 0.833 12 G HN 0.372 nan 8.290 nan 0.000 0.552 13 R N -0.221 120.286 120.500 0.011 0.000 2.082 13 R HA 0.322 4.662 4.340 -0.000 0.000 0.218 13 R C 2.267 178.738 176.300 0.284 0.000 1.171 13 R CA 1.522 57.709 56.100 0.145 0.000 0.914 13 R CB -0.976 29.372 30.300 0.080 0.000 0.806 13 R HN 1.642 nan 8.270 nan 0.000 0.453 14 G N 0.849 109.834 108.800 0.308 0.000 2.651 14 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.315 14 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.315 14 G C 0.571 175.576 174.900 0.176 0.000 1.258 14 G CA 0.946 46.323 45.100 0.463 0.000 1.002 14 G HN 0.453 nan 8.290 nan 0.000 0.551 15 R N -0.574 119.946 120.500 0.033 0.000 2.317 15 R HA 0.327 4.667 4.340 -0.000 0.000 0.208 15 R C 2.282 178.329 176.300 -0.422 0.000 0.914 15 R CA 0.787 56.778 56.100 -0.183 0.000 1.060 15 R CB 0.037 30.297 30.300 -0.067 0.000 1.015 15 R HN 0.383 nan 8.270 nan 0.000 0.498 16 M N 0.604 119.775 119.600 -0.714 0.000 2.501 16 M HA 0.053 4.533 4.480 -0.000 0.000 0.261 16 M C 1.695 177.892 176.300 -0.172 0.000 1.129 16 M CA 1.346 56.334 55.300 -0.519 0.000 1.126 16 M CB 0.349 32.583 32.600 -0.610 0.000 1.359 16 M HN -0.166 nan 8.290 nan 0.000 0.471 17 E N -0.269 119.902 120.200 -0.049 0.000 2.150 17 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 17 E C 1.820 178.540 176.600 0.199 0.000 0.985 17 E CA 1.668 58.156 56.400 0.147 0.000 0.814 17 E CB -0.179 29.640 29.700 0.198 0.000 0.752 17 E HN 0.625 nan 8.360 nan 0.000 0.466 18 S N -1.630 114.097 115.700 0.045 0.000 2.423 18 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 18 S C 1.995 176.638 174.600 0.071 0.000 1.014 18 S CA 1.284 59.509 58.200 0.041 0.000 0.965 18 S CB -0.456 62.682 63.200 -0.103 0.000 0.785 18 S HN 0.190 nan 8.310 nan 0.000 0.495 19 T N 2.307 116.846 114.554 -0.026 0.000 2.851 19 T HA 0.073 4.422 4.350 -0.000 0.000 0.262 19 T C 1.965 176.550 174.700 -0.193 0.000 1.043 19 T CA 0.915 62.957 62.100 -0.096 0.000 1.140 19 T CB -0.185 68.590 68.868 -0.157 0.000 0.872 19 T HN 0.437 nan 8.240 nan 0.000 0.446 20 R N -0.069 120.326 120.500 -0.176 0.000 2.083 20 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 20 R C 2.270 178.357 176.300 -0.356 0.000 1.137 20 R CA 1.677 57.630 56.100 -0.246 0.000 0.951 20 R CB -0.425 29.959 30.300 0.139 0.000 0.851 20 R HN 0.416 nan 8.270 nan 0.000 0.434 21 W N 0.702 121.772 121.300 -0.383 0.000 2.358 21 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 21 W C 2.121 178.393 176.519 -0.413 0.000 1.208 21 W CA 0.751 57.780 57.345 -0.527 0.000 1.274 21 W CB -0.487 28.889 29.460 -0.139 0.000 1.138 21 W HN 0.086 nan 8.180 nan 0.000 0.515 22 L N -0.168 121.056 121.223 0.002 0.000 2.072 22 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 22 L C 2.062 178.868 176.870 -0.108 0.000 1.079 22 L CA 1.798 56.614 54.840 -0.041 0.000 0.752 22 L CB -1.161 40.904 42.059 0.010 0.000 0.906 22 L HN -0.023 nan 8.230 nan 0.000 0.436 23 L N -0.518 120.622 121.223 -0.139 0.000 1.994 23 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 23 L C 2.699 179.495 176.870 -0.124 0.000 1.071 23 L CA 1.427 56.195 54.840 -0.121 0.000 0.745 23 L CB -1.017 40.981 42.059 -0.102 0.000 0.892 23 L HN 0.362 nan 8.230 nan 0.000 0.431 24 A N -0.013 122.711 122.820 -0.159 0.000 1.883 24 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 24 A C 2.503 179.970 177.584 -0.195 0.000 1.186 24 A CA 1.954 53.868 52.037 -0.205 0.000 0.624 24 A CB -0.908 17.751 19.000 -0.568 0.000 0.822 24 A HN 0.430 nan 8.150 nan 0.000 0.444 25 A N -0.452 122.239 122.820 -0.215 0.000 1.978 25 A HA 0.169 4.489 4.320 -0.000 0.000 0.220 25 A C 2.268 179.788 177.584 -0.107 0.000 1.170 25 A CA 1.923 53.894 52.037 -0.110 0.000 0.636 25 A CB -0.759 18.212 19.000 -0.048 0.000 0.810 25 A HN 1.160 nan 8.150 nan 0.000 0.448 26 A N -1.891 120.836 122.820 -0.155 0.000 2.238 26 A HA 0.407 4.727 4.320 -0.000 0.000 0.208 26 A C 1.827 179.252 177.584 -0.266 0.000 1.177 26 A CA 1.175 53.083 52.037 -0.215 0.000 0.804 26 A CB -0.943 17.862 19.000 -0.325 0.000 0.823 26 A HN 1.871 nan 8.150 nan 0.000 0.482 27 G N -1.442 107.244 108.800 -0.191 0.000 2.148 27 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 27 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 27 G C 0.152 174.944 174.900 -0.179 0.000 0.981 27 G CA 0.226 45.233 45.100 -0.155 0.000 0.670 27 G HN 0.863 nan 8.290 nan 0.000 0.528 28 V N 1.149 120.924 119.914 -0.232 0.000 2.408 28 V HA 0.401 4.521 4.120 -0.000 0.000 0.267 28 V C 0.838 176.921 176.094 -0.017 0.000 1.047 28 V CA -0.495 61.694 62.300 -0.186 0.000 0.937 28 V CB 1.549 33.185 31.823 -0.313 0.000 0.999 28 V HN 0.439 nan 8.190 nan 0.000 0.472 29 E N 4.218 124.393 120.200 -0.042 0.000 2.366 29 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 29 E C -1.041 175.569 176.600 0.017 0.000 1.051 29 E CA -0.357 55.983 56.400 -0.100 0.000 0.884 29 E CB 0.957 30.591 29.700 -0.110 0.000 1.006 29 E HN 0.596 nan 8.360 nan 0.000 0.417 30 F N -0.173 119.756 119.950 -0.035 0.000 2.686 30 F HA 0.534 5.061 4.527 -0.000 0.000 0.311 30 F C -0.998 174.778 175.800 -0.041 0.000 1.128 30 F CA -1.054 56.926 58.000 -0.033 0.000 0.946 30 F CB 0.949 39.930 39.000 -0.031 0.000 1.336 30 F HN 0.278 nan 8.300 nan 0.000 0.457 31 E N 0.373 120.696 120.200 0.206 0.000 2.281 31 E HA 0.551 4.901 4.350 -0.000 0.000 0.262 31 E C -1.449 175.186 176.600 0.057 0.000 0.933 31 E CA -1.122 55.314 56.400 0.059 0.000 0.809 31 E CB 2.749 32.435 29.700 -0.023 0.000 1.242 31 E HN 0.680 nan 8.360 nan 0.000 0.418 32 E N 0.931 121.058 120.200 -0.122 0.000 2.288 32 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 32 E C -1.047 175.205 176.600 -0.580 0.000 0.885 32 E CA -0.833 55.355 56.400 -0.354 0.000 0.767 32 E CB 2.616 32.047 29.700 -0.448 0.000 1.220 32 E HN 0.134 nan 8.360 nan 0.000 0.427 33 K N 2.677 122.692 120.400 -0.641 0.000 2.535 33 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 33 K C -1.532 174.847 176.600 -0.369 0.000 0.953 33 K CA -0.502 55.482 56.287 -0.505 0.000 0.863 33 K CB 0.567 32.817 32.500 -0.416 0.000 1.111 33 K HN 0.262 nan 8.250 nan 0.000 0.431 34 F N 4.490 124.462 119.950 0.035 0.000 2.427 34 F HA 0.334 4.861 4.527 -0.000 0.000 0.352 34 F C 0.677 176.519 175.800 0.070 0.000 1.100 34 F CA -0.702 57.341 58.000 0.072 0.000 1.191 34 F CB 0.600 39.658 39.000 0.097 0.000 1.128 34 F HN 0.281 nan 8.300 nan 0.000 0.533 35 I N 5.160 125.883 120.570 0.256 0.000 2.379 35 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 35 I C 0.903 177.141 176.117 0.201 0.000 1.063 35 I CA -0.068 61.339 61.300 0.178 0.000 1.351 35 I CB 0.734 38.792 38.000 0.098 0.000 1.410 35 I HN 0.645 nan 8.210 nan 0.000 0.505 36 K N 4.027 124.502 120.400 0.124 0.000 2.370 36 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 36 K C 0.337 176.939 176.600 0.003 0.000 1.070 36 K CA 0.246 56.577 56.287 0.072 0.000 0.998 36 K CB 0.661 33.206 32.500 0.075 0.000 0.911 36 K HN 0.681 nan 8.250 nan 0.000 0.533 37 S N -1.058 114.637 115.700 -0.009 0.000 2.671 37 S HA 0.573 5.043 4.470 -0.000 0.000 0.277 37 S C 0.680 175.237 174.600 -0.072 0.000 1.165 37 S CA -0.391 57.781 58.200 -0.047 0.000 0.822 37 S CB 1.611 64.800 63.200 -0.018 0.000 1.150 37 S HN -0.010 nan 8.310 nan 0.000 0.479 38 A N 0.209 122.979 122.820 -0.083 0.000 2.019 38 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 38 A C 1.617 179.178 177.584 -0.038 0.000 1.164 38 A CA 1.738 53.725 52.037 -0.083 0.000 0.644 38 A CB -0.894 18.074 19.000 -0.054 0.000 0.805 38 A HN 0.783 nan 8.150 nan 0.000 0.449 39 E N 0.081 120.268 120.200 -0.022 0.000 2.250 39 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 39 E C 1.251 177.850 176.600 -0.001 0.000 0.986 39 E CA 0.756 57.151 56.400 -0.009 0.000 0.849 39 E CB -0.150 29.547 29.700 -0.005 0.000 0.797 39 E HN 0.529 nan 8.360 nan 0.000 0.482 40 D N 0.385 120.789 120.400 0.007 0.000 2.084 40 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 40 D C 1.882 178.196 176.300 0.023 0.000 0.990 40 D CA 0.663 54.680 54.000 0.028 0.000 0.826 40 D CB -0.381 40.449 40.800 0.051 0.000 0.971 40 D HN 0.084 nan 8.370 nan 0.000 0.453 41 L N 1.310 122.540 121.223 0.012 0.000 1.990 41 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 41 L C 1.466 178.344 176.870 0.015 0.000 1.072 41 L CA 1.984 56.834 54.840 0.017 0.000 0.755 41 L CB -0.745 41.311 42.059 -0.004 0.000 0.889 41 L HN -0.142 nan 8.230 nan 0.000 0.432 42 D N -0.793 119.610 120.400 0.005 0.000 2.221 42 D HA -0.208 4.432 4.640 -0.000 0.000 0.204 42 D C 2.140 178.424 176.300 -0.028 0.000 0.982 42 D CA 1.013 55.011 54.000 -0.002 0.000 0.857 42 D CB -0.020 40.778 40.800 -0.003 0.000 0.934 42 D HN 0.236 nan 8.370 nan 0.000 0.475 43 K N 0.273 120.655 120.400 -0.030 0.000 2.057 43 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 43 K C 1.913 178.449 176.600 -0.107 0.000 1.050 43 K CA 0.836 57.088 56.287 -0.058 0.000 0.935 43 K CB -0.456 32.027 32.500 -0.028 0.000 0.715 43 K HN 0.152 nan 8.250 nan 0.000 0.439 44 L N 0.132 121.315 121.223 -0.066 0.000 2.201 44 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 44 L C 2.394 179.200 176.870 -0.108 0.000 1.105 44 L CA 1.106 55.896 54.840 -0.083 0.000 0.775 44 L CB -0.176 41.872 42.059 -0.018 0.000 0.913 44 L HN 0.153 nan 8.230 nan 0.000 0.440 45 R N -0.525 119.934 120.500 -0.068 0.000 2.055 45 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 45 R C 2.086 178.327 176.300 -0.098 0.000 1.135 45 R CA 1.200 57.268 56.100 -0.053 0.000 0.959 45 R CB -0.365 29.930 30.300 -0.008 0.000 0.854 45 R HN 0.298 nan 8.270 nan 0.000 0.431 46 N N 1.158 119.795 118.700 -0.105 0.000 2.137 46 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 46 N C 0.890 176.283 175.510 -0.196 0.000 1.017 46 N CA 1.429 54.408 53.050 -0.119 0.000 0.859 46 N CB -0.354 38.075 38.487 -0.096 0.000 1.002 46 N HN 0.198 nan 8.380 nan 0.000 0.428 47 D N -0.574 119.621 120.400 -0.342 0.000 2.363 47 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 47 D C 1.027 176.990 176.300 -0.561 0.000 0.994 47 D CA 0.634 54.272 54.000 -0.604 0.000 0.890 47 D CB -0.335 39.760 40.800 -1.176 0.000 0.906 47 D HN 0.341 nan 8.370 nan 0.000 0.530 48 G N 0.512 109.144 108.800 -0.281 0.000 2.182 48 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 48 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 48 G C 0.422 175.381 174.900 0.098 0.000 1.042 48 G CA -0.007 45.045 45.100 -0.080 0.000 0.775 48 G HN 0.269 nan 8.290 nan 0.000 0.501 49 Y N -0.741 119.505 120.300 -0.088 0.000 2.458 49 Y HA 0.386 4.936 4.550 -0.000 0.000 0.254 49 Y C 1.765 177.594 175.900 -0.120 0.000 1.120 49 Y CA -0.609 57.423 58.100 -0.113 0.000 1.282 49 Y CB 0.329 38.705 38.460 -0.140 0.000 1.109 49 Y HN 0.324 nan 8.280 nan 0.000 0.526 50 L N 0.909 122.161 121.223 0.048 0.000 2.287 50 L HA 0.219 4.558 4.340 -0.000 0.000 0.280 50 L C 1.600 178.423 176.870 -0.078 0.000 1.055 50 L CA -0.126 54.713 54.840 -0.001 0.000 0.863 50 L CB 1.044 43.121 42.059 0.030 0.000 1.245 50 L HN 0.135 nan 8.230 nan 0.000 0.432 51 M N 2.492 121.981 119.600 -0.186 0.000 2.195 51 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 51 M C 0.341 176.237 176.300 -0.672 0.000 1.066 51 M CA 2.285 57.304 55.300 -0.468 0.000 1.089 51 M CB 0.155 32.356 32.600 -0.664 0.000 1.377 51 M HN 0.452 nan 8.290 nan 0.000 0.411 52 F N 0.329 120.287 119.950 0.014 0.000 2.735 52 F HA 0.276 4.803 4.527 0.000 0.000 0.304 52 F C 0.417 176.230 175.800 0.020 0.000 1.119 52 F CA -0.570 57.438 58.000 0.012 0.000 1.280 52 F CB 0.236 39.241 39.000 0.008 0.000 0.994 52 F HN 0.180 nan 8.300 nan 0.000 0.520 53 Q N -0.819 119.052 119.800 0.119 0.000 2.416 53 Q HA -0.252 4.088 4.340 -0.000 0.000 0.235 53 Q C -0.296 175.786 176.000 0.137 0.000 0.773 53 Q CA 0.897 56.761 55.803 0.103 0.000 1.286 53 Q CB -2.098 26.697 28.738 0.095 0.000 1.556 53 Q HN 0.549 nan 8.270 nan 0.000 0.650 54 Q N -0.375 119.519 119.800 0.156 0.000 2.416 54 Q HA 0.763 5.103 4.340 -0.000 0.000 0.279 54 Q C 0.024 176.111 176.000 0.146 0.000 1.101 54 Q CA -0.598 55.304 55.803 0.165 0.000 0.830 54 Q CB 2.568 31.398 28.738 0.153 0.000 1.402 54 Q HN 0.143 nan 8.270 nan 0.000 0.445 55 V N -2.276 117.734 119.914 0.159 0.000 2.994 55 V HA 0.683 4.803 4.120 -0.000 0.000 0.318 55 V C -2.575 173.647 176.094 0.213 0.000 1.085 55 V CA -2.748 59.636 62.300 0.141 0.000 0.998 55 V CB 0.868 32.718 31.823 0.044 0.000 1.063 55 V HN 0.585 nan 8.190 nan 0.000 0.447 56 P HA 0.187 nan 4.420 nan 0.000 0.265 56 P C -0.635 176.704 177.300 0.065 0.000 1.187 56 P CA 0.226 63.373 63.100 0.079 0.000 0.766 56 P CB 0.205 31.840 31.700 -0.108 0.000 0.820 57 M N 3.325 122.970 119.600 0.076 0.000 2.393 57 M HA 0.378 4.858 4.480 -0.000 0.000 0.299 57 M C -1.884 174.462 176.300 0.076 0.000 1.103 57 M CA -0.886 54.434 55.300 0.033 0.000 0.910 57 M CB 2.180 34.761 32.600 -0.032 0.000 1.659 57 M HN -0.017 nan 8.290 nan 0.000 0.445 58 V N 4.582 124.514 119.914 0.029 0.000 2.444 58 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 58 V C -0.480 175.621 176.094 0.011 0.000 1.022 58 V CA -0.715 61.610 62.300 0.042 0.000 0.850 58 V CB 2.017 33.835 31.823 -0.008 0.000 0.992 58 V HN 0.802 nan 8.190 nan 0.000 0.426 59 E N 5.103 125.337 120.200 0.057 0.000 2.229 59 E HA 0.672 5.022 4.350 -0.000 0.000 0.283 59 E C -0.694 175.906 176.600 -0.001 0.000 1.030 59 E CA -0.227 56.168 56.400 -0.007 0.000 0.836 59 E CB 2.209 31.925 29.700 0.026 0.000 1.068 59 E HN 0.581 nan 8.360 nan 0.000 0.401 60 I N 2.124 122.671 120.570 -0.038 0.000 2.731 60 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 60 I C -1.367 174.733 176.117 -0.027 0.000 1.399 60 I CA -0.534 60.770 61.300 0.007 0.000 1.048 60 I CB 1.636 39.669 38.000 0.055 0.000 1.345 60 I HN 0.401 nan 8.210 nan 0.000 0.425 61 D N 5.947 126.371 120.400 0.040 0.000 2.706 61 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 61 D C 1.054 177.335 176.300 -0.033 0.000 1.184 61 D CA 1.868 55.888 54.000 0.032 0.000 0.628 61 D CB -1.187 39.677 40.800 0.107 0.000 1.019 61 D HN 1.267 nan 8.370 nan 0.000 0.415 62 G N -1.289 107.482 108.800 -0.049 0.000 2.153 62 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 62 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 62 G C 0.314 175.146 174.900 -0.112 0.000 0.994 62 G CA 0.764 45.820 45.100 -0.072 0.000 0.698 62 G HN 0.484 nan 8.290 nan 0.000 0.521 63 M N -0.678 118.832 119.600 -0.150 0.000 2.664 63 M HA 0.504 4.984 4.480 -0.000 0.000 0.314 63 M C 0.020 176.208 176.300 -0.187 0.000 1.200 63 M CA -0.663 54.527 55.300 -0.183 0.000 0.916 63 M CB 1.976 34.425 32.600 -0.251 0.000 1.717 63 M HN -0.055 nan 8.290 nan 0.000 0.470 64 K N 3.178 123.463 120.400 -0.191 0.000 2.414 64 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 64 K C -1.385 175.130 176.600 -0.141 0.000 1.037 64 K CA -0.231 55.943 56.287 -0.188 0.000 0.980 64 K CB 0.668 33.009 32.500 -0.265 0.000 1.280 64 K HN 0.602 nan 8.250 nan 0.000 0.451 65 L N 3.886 125.036 121.223 -0.123 0.000 2.265 65 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 65 L C 0.503 177.349 176.870 -0.041 0.000 1.058 65 L CA -0.903 53.883 54.840 -0.090 0.000 0.809 65 L CB 0.926 42.922 42.059 -0.105 0.000 1.179 65 L HN 0.301 nan 8.230 nan 0.000 0.429 66 V N 0.813 120.723 119.914 -0.007 0.000 3.267 66 V HA 0.594 4.714 4.120 -0.000 0.000 0.317 66 V C -0.609 175.531 176.094 0.077 0.000 1.131 66 V CA -0.738 61.588 62.300 0.044 0.000 1.031 66 V CB 1.665 33.534 31.823 0.077 0.000 1.159 66 V HN 0.833 nan 8.190 nan 0.000 0.454 67 Q N 0.173 120.028 119.800 0.092 0.000 2.584 67 Q HA -0.134 4.206 4.340 -0.000 0.000 0.235 67 Q C 0.930 176.944 176.000 0.023 0.000 1.360 67 Q CA 0.853 56.696 55.803 0.067 0.000 0.626 67 Q CB -1.691 27.100 28.738 0.088 0.000 0.753 67 Q HN 1.209 nan 8.270 nan 0.000 0.316 68 T N 1.993 116.544 114.554 -0.005 0.000 2.620 68 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 68 T C 1.652 176.334 174.700 -0.031 0.000 1.044 68 T CA 2.151 64.227 62.100 -0.039 0.000 1.161 68 T CB -0.029 68.799 68.868 -0.066 0.000 0.862 68 T HN 0.480 nan 8.240 nan 0.000 0.438 69 R N 0.752 121.240 120.500 -0.021 0.000 2.189 69 R HA 0.195 4.535 4.340 -0.000 0.000 0.218 69 R C 2.801 179.120 176.300 0.031 0.000 1.074 69 R CA 0.844 56.938 56.100 -0.010 0.000 0.991 69 R CB -0.359 29.938 30.300 -0.006 0.000 0.883 69 R HN 0.403 nan 8.270 nan 0.000 0.457 70 A N 1.498 124.342 122.820 0.041 0.000 1.855 70 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 70 A C 2.111 179.740 177.584 0.075 0.000 1.191 70 A CA 1.135 53.210 52.037 0.063 0.000 0.613 70 A CB -0.442 18.590 19.000 0.053 0.000 0.829 70 A HN 0.143 nan 8.150 nan 0.000 0.442 71 I N -0.348 120.248 120.570 0.044 0.000 2.118 71 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 71 I C 2.492 178.663 176.117 0.089 0.000 1.070 71 I CA 1.471 62.802 61.300 0.052 0.000 1.327 71 I CB -0.359 37.643 38.000 0.003 0.000 1.034 71 I HN 0.301 nan 8.210 nan 0.000 0.405 72 L N 0.131 121.378 121.223 0.040 0.000 2.027 72 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 72 L C 2.340 179.221 176.870 0.019 0.000 1.074 72 L CA 1.253 56.109 54.840 0.026 0.000 0.745 72 L CB -0.721 41.327 42.059 -0.019 0.000 0.898 72 L HN 0.284 nan 8.230 nan 0.000 0.433 73 N N -0.495 118.227 118.700 0.037 0.000 2.061 73 N HA -0.274 4.466 4.740 -0.000 0.000 0.193 73 N C 1.680 177.290 175.510 0.166 0.000 1.030 73 N CA 1.488 54.596 53.050 0.097 0.000 0.856 73 N CB -0.590 38.032 38.487 0.225 0.000 1.023 73 N HN 0.314 nan 8.380 nan 0.000 0.424 74 Y N 1.159 121.490 120.300 0.053 0.000 2.145 74 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 74 Y C 2.112 178.019 175.900 0.012 0.000 1.145 74 Y CA 1.390 59.508 58.100 0.030 0.000 1.148 74 Y CB -0.399 38.066 38.460 0.008 0.000 0.981 74 Y HN -0.005 nan 8.280 nan 0.000 0.507 75 I N 0.061 120.672 120.570 0.069 0.000 2.179 75 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 75 I C 2.682 178.811 176.117 0.019 0.000 1.088 75 I CA 1.306 62.644 61.300 0.063 0.000 1.357 75 I CB -0.793 37.303 38.000 0.160 0.000 1.051 75 I HN 0.315 nan 8.210 nan 0.000 0.409 76 A N -0.546 122.267 122.820 -0.012 0.000 1.908 76 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 76 A C 2.498 180.100 177.584 0.030 0.000 1.181 76 A CA 2.369 54.381 52.037 -0.042 0.000 0.627 76 A CB -0.788 18.058 19.000 -0.258 0.000 0.818 76 A HN 0.371 nan 8.150 nan 0.000 0.445 77 S N -1.053 114.678 115.700 0.051 0.000 2.377 77 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 77 S C 2.097 176.586 174.600 -0.184 0.000 1.030 77 S CA 1.486 59.703 58.200 0.027 0.000 0.970 77 S CB -0.254 62.973 63.200 0.045 0.000 0.830 77 S HN 0.623 nan 8.310 nan 0.000 0.473 78 K N -0.401 119.740 120.400 -0.432 0.000 2.032 78 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 78 K C 0.519 176.774 176.600 -0.575 0.000 1.048 78 K CA 1.575 57.460 56.287 -0.670 0.000 0.927 78 K CB -0.218 31.603 32.500 -1.131 0.000 0.712 78 K HN 0.430 nan 8.250 nan 0.000 0.441 79 Y N 1.330 121.555 120.300 -0.124 0.000 2.683 79 Y HA 0.227 4.777 4.550 -0.000 0.000 0.297 79 Y C -0.213 175.649 175.900 -0.063 0.000 1.147 79 Y CA -0.573 57.478 58.100 -0.081 0.000 1.274 79 Y CB -0.174 38.242 38.460 -0.072 0.000 1.143 79 Y HN 0.147 nan 8.280 nan 0.000 0.527 80 N N 0.550 119.262 118.700 0.021 0.000 2.721 80 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 80 N C -0.034 175.493 175.510 0.028 0.000 1.072 80 N CA 0.758 53.819 53.050 0.018 0.000 0.710 80 N CB -1.294 37.195 38.487 0.004 0.000 0.993 80 N HN 0.490 nan 8.380 nan 0.000 0.547 81 L N -0.722 120.525 121.223 0.040 0.000 2.872 81 L HA 0.140 4.480 4.340 -0.000 0.000 0.245 81 L C 0.468 177.358 176.870 0.033 0.000 1.211 81 L CA -0.030 54.811 54.840 0.002 0.000 1.013 81 L CB 0.023 42.059 42.059 -0.038 0.000 1.326 81 L HN 0.110 nan 8.230 nan 0.000 0.525 82 Y N 0.906 121.183 120.300 -0.037 0.000 2.736 82 Y HA 0.475 5.025 4.550 -0.000 0.000 0.293 82 Y C 0.982 176.862 175.900 -0.033 0.000 1.062 82 Y CA -0.712 57.371 58.100 -0.028 0.000 1.247 82 Y CB -0.014 38.429 38.460 -0.028 0.000 1.200 82 Y HN 0.197 nan 8.280 nan 0.000 0.552 83 G N 1.562 110.443 108.800 0.134 0.000 2.860 83 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.553 83 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.553 83 G C 0.781 175.684 174.900 0.005 0.000 1.439 83 G CA 0.077 45.207 45.100 0.050 0.000 0.879 83 G HN 0.505 nan 8.290 nan 0.000 0.545 84 K N -0.522 119.868 120.400 -0.017 0.000 2.334 84 K HA 0.354 4.674 4.320 -0.000 0.000 0.195 84 K C 0.661 177.234 176.600 -0.044 0.000 1.045 84 K CA 1.345 57.614 56.287 -0.030 0.000 1.004 84 K CB 0.332 32.816 32.500 -0.027 0.000 0.837 84 K HN 0.869 nan 8.250 nan 0.000 0.510 85 D N -0.934 119.436 120.400 -0.050 0.000 2.744 85 D HA 0.074 4.714 4.640 -0.000 0.000 0.304 85 D C 0.632 176.884 176.300 -0.081 0.000 1.179 85 D CA -0.871 53.092 54.000 -0.062 0.000 1.024 85 D CB 0.260 41.033 40.800 -0.044 0.000 1.453 85 D HN -0.073 nan 8.370 nan 0.000 0.529 86 I N -0.198 120.325 120.570 -0.079 0.000 2.286 86 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 86 I C 1.670 177.745 176.117 -0.070 0.000 1.115 86 I CA 1.102 62.350 61.300 -0.087 0.000 1.392 86 I CB 0.003 37.961 38.000 -0.070 0.000 1.065 86 I HN 0.316 nan 8.210 nan 0.000 0.418 87 K N 0.308 120.678 120.400 -0.050 0.000 2.155 87 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 87 K C 1.884 178.458 176.600 -0.043 0.000 1.052 87 K CA 1.182 57.445 56.287 -0.039 0.000 0.948 87 K CB -0.029 32.456 32.500 -0.025 0.000 0.728 87 K HN 0.451 nan 8.250 nan 0.000 0.448 88 E N 0.505 120.681 120.200 -0.040 0.000 2.107 88 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 88 E C 2.038 178.623 176.600 -0.026 0.000 0.982 88 E CA 0.673 57.056 56.400 -0.029 0.000 0.809 88 E CB 0.088 29.780 29.700 -0.013 0.000 0.756 88 E HN 0.203 nan 8.360 nan 0.000 0.459 89 R N 0.492 120.964 120.500 -0.046 0.000 2.120 89 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 89 R C 2.333 178.631 176.300 -0.003 0.000 1.123 89 R CA 0.978 57.057 56.100 -0.035 0.000 0.975 89 R CB -0.231 29.909 30.300 -0.266 0.000 0.866 89 R HN 0.086 nan 8.270 nan 0.000 0.446 90 A N 1.323 124.113 122.820 -0.049 0.000 1.902 90 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 90 A C 2.171 179.689 177.584 -0.109 0.000 1.181 90 A CA 1.101 53.107 52.037 -0.051 0.000 0.623 90 A CB -0.469 18.502 19.000 -0.049 0.000 0.818 90 A HN 0.154 nan 8.150 nan 0.000 0.443 91 L N -0.633 120.478 121.223 -0.187 0.000 1.994 91 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 91 L C 2.539 179.050 176.870 -0.598 0.000 1.071 91 L CA 1.375 55.921 54.840 -0.491 0.000 0.745 91 L CB -0.675 41.117 42.059 -0.444 0.000 0.892 91 L HN 0.351 nan 8.230 nan 0.000 0.431 92 I N 0.086 120.527 120.570 -0.215 0.000 2.118 92 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 92 I C 2.235 178.397 176.117 0.075 0.000 1.070 92 I CA 1.487 62.787 61.300 -0.000 0.000 1.327 92 I CB -0.430 37.667 38.000 0.163 0.000 1.034 92 I HN 0.315 nan 8.210 nan 0.000 0.405 93 D N 0.252 120.712 120.400 0.100 0.000 2.117 93 D HA -0.208 4.431 4.640 -0.000 0.000 0.197 93 D C 2.075 178.432 176.300 0.094 0.000 0.987 93 D CA 1.261 55.336 54.000 0.124 0.000 0.829 93 D CB -0.183 40.695 40.800 0.131 0.000 0.961 93 D HN 0.326 nan 8.370 nan 0.000 0.460 94 M N -0.388 119.231 119.600 0.030 0.000 2.086 94 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 94 M C 1.830 178.292 176.300 0.270 0.000 1.067 94 M CA 1.377 56.729 55.300 0.087 0.000 1.116 94 M CB -0.115 32.494 32.600 0.016 0.000 1.348 94 M HN -0.068 nan 8.290 nan 0.000 0.407 95 Y N 1.042 121.467 120.300 0.209 0.000 2.097 95 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 95 Y C 2.387 178.496 175.900 0.350 0.000 1.152 95 Y CA 1.735 60.056 58.100 0.370 0.000 1.136 95 Y CB -1.650 37.060 38.460 0.416 0.000 0.975 95 Y HN 0.509 nan 8.280 nan 0.000 0.498 96 I N -2.452 118.339 120.570 0.368 0.000 2.676 96 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 96 I C 1.832 178.017 176.117 0.113 0.000 1.194 96 I CA 1.394 62.819 61.300 0.208 0.000 1.473 96 I CB -0.367 37.738 38.000 0.175 0.000 1.096 96 I HN -0.073 nan 8.210 nan 0.000 0.443 97 E N 1.910 122.193 120.200 0.138 0.000 2.152 97 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 97 E C 2.327 178.995 176.600 0.113 0.000 0.983 97 E CA 1.209 57.661 56.400 0.087 0.000 0.818 97 E CB -0.410 29.340 29.700 0.084 0.000 0.758 97 E HN 0.664 nan 8.360 nan 0.000 0.467 98 G N 1.467 110.396 108.800 0.216 0.000 2.446 98 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 98 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 98 G C 1.766 176.684 174.900 0.031 0.000 1.168 98 G CA 0.758 46.026 45.100 0.280 0.000 0.771 98 G HN 0.213 nan 8.290 nan 0.000 0.551 99 I N 1.428 122.056 120.570 0.097 0.000 2.179 99 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 99 I C 3.319 179.324 176.117 -0.188 0.000 1.088 99 I CA 0.979 62.218 61.300 -0.103 0.000 1.357 99 I CB -0.259 37.692 38.000 -0.082 0.000 1.051 99 I HN 0.245 nan 8.210 nan 0.000 0.409 100 A N 0.601 123.347 122.820 -0.123 0.000 1.908 100 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 100 A C 1.940 179.455 177.584 -0.115 0.000 1.181 100 A CA 2.293 54.252 52.037 -0.131 0.000 0.627 100 A CB -0.683 18.257 19.000 -0.101 0.000 0.818 100 A HN 0.362 nan 8.150 nan 0.000 0.445 101 D N -0.564 119.786 120.400 -0.085 0.000 2.104 101 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 101 D C 1.828 178.064 176.300 -0.108 0.000 0.994 101 D CA 1.330 55.301 54.000 -0.048 0.000 0.830 101 D CB -0.453 40.379 40.800 0.054 0.000 0.959 101 D HN 0.344 nan 8.370 nan 0.000 0.452 102 L N 0.856 121.909 121.223 -0.283 0.000 2.017 102 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 102 L C 2.263 179.004 176.870 -0.215 0.000 1.073 102 L CA 2.012 56.672 54.840 -0.300 0.000 0.745 102 L CB -0.995 40.696 42.059 -0.613 0.000 0.894 102 L HN 0.085 nan 8.230 nan 0.000 0.432 103 G N -1.191 107.473 108.800 -0.227 0.000 2.503 103 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.221 103 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.221 103 G C 1.511 176.324 174.900 -0.145 0.000 1.131 103 G CA 1.091 46.065 45.100 -0.210 0.000 0.756 103 G HN 0.468 nan 8.290 nan 0.000 0.572 104 E N 0.161 120.302 120.200 -0.099 0.000 2.106 104 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 104 E C 2.679 179.267 176.600 -0.020 0.000 0.984 104 E CA 0.858 57.231 56.400 -0.045 0.000 0.806 104 E CB -0.253 29.428 29.700 -0.031 0.000 0.750 104 E HN 0.534 nan 8.360 nan 0.000 0.458 105 M N -0.432 119.148 119.600 -0.033 0.000 2.099 105 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 105 M C 2.231 178.523 176.300 -0.014 0.000 1.067 105 M CA 1.309 56.606 55.300 -0.005 0.000 1.124 105 M CB -0.424 32.178 32.600 0.002 0.000 1.353 105 M HN 0.111 nan 8.290 nan 0.000 0.410 106 I N 0.763 121.277 120.570 -0.094 0.000 2.163 106 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 106 I C 2.340 178.430 176.117 -0.045 0.000 1.085 106 I CA 1.516 62.725 61.300 -0.153 0.000 1.347 106 I CB -0.396 37.306 38.000 -0.498 0.000 1.044 106 I HN 0.219 nan 8.210 nan 0.000 0.408 107 I N -0.191 120.374 120.570 -0.009 0.000 2.286 107 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 107 I C 2.377 178.645 176.117 0.252 0.000 1.115 107 I CA 1.179 62.553 61.300 0.123 0.000 1.392 107 I CB -0.244 37.825 38.000 0.115 0.000 1.065 107 I HN 0.257 nan 8.210 nan 0.000 0.418 108 M N -0.495 119.217 119.600 0.185 0.000 2.388 108 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 108 M C 2.286 178.712 176.300 0.209 0.000 1.088 108 M CA 0.983 56.432 55.300 0.249 0.000 1.134 108 M CB -0.931 31.751 32.600 0.137 0.000 1.384 108 M HN 0.250 nan 8.290 nan 0.000 0.447 109 L N 2.686 123.976 121.223 0.111 0.000 2.010 109 L HA -0.149 4.191 4.340 -0.000 0.000 0.219 109 L C -0.836 176.037 176.870 0.005 0.000 1.077 109 L CA 2.550 57.428 54.840 0.063 0.000 0.773 109 L CB -2.015 40.079 42.059 0.058 0.000 0.892 109 L HN 0.114 nan 8.230 nan 0.000 0.436 110 P HA -0.111 nan 4.420 nan 0.000 0.234 110 P C 0.815 177.811 177.300 -0.507 0.000 1.167 110 P CA 1.320 64.219 63.100 -0.335 0.000 0.763 110 P CB -0.187 31.218 31.700 -0.492 0.000 0.835 111 F N -1.424 118.578 119.950 0.087 0.000 2.678 111 F HA 0.167 4.693 4.527 -0.000 0.000 0.305 111 F C 1.300 177.175 175.800 0.125 0.000 1.090 111 F CA -0.633 57.428 58.000 0.101 0.000 1.272 111 F CB -0.798 38.190 39.000 -0.020 0.000 1.060 111 F HN -0.197 nan 8.300 nan 0.000 0.576 112 C N 4.245 123.658 119.300 0.188 0.000 2.653 112 C HA 0.202 4.662 4.460 -0.000 0.000 0.421 112 C C -1.518 173.541 174.990 0.116 0.000 1.334 112 C CA -1.266 57.832 59.018 0.134 0.000 1.885 112 C CB -0.299 27.493 27.740 0.086 0.000 2.645 112 C HN 0.140 nan 8.230 nan 0.000 0.601 113 P HA 0.155 nan 4.420 nan 0.000 0.268 113 P C -2.154 175.173 177.300 0.044 0.000 1.205 113 P CA -0.913 62.227 63.100 0.066 0.000 0.771 113 P CB 0.150 31.880 31.700 0.049 0.000 0.858 114 P HA -0.203 nan 4.420 nan 0.000 0.218 114 P C 1.557 178.870 177.300 0.021 0.000 1.146 114 P CA 1.272 64.385 63.100 0.022 0.000 0.813 114 P CB -0.083 31.624 31.700 0.013 0.000 0.778 115 E N 0.270 120.482 120.200 0.020 0.000 2.149 115 E HA -0.266 4.084 4.350 -0.000 0.000 0.215 115 E C 1.595 178.208 176.600 0.022 0.000 1.055 115 E CA 1.777 58.188 56.400 0.019 0.000 0.870 115 E CB -0.380 29.332 29.700 0.020 0.000 0.764 115 E HN 0.508 nan 8.360 nan 0.000 0.463 116 E N -0.630 119.587 120.200 0.029 0.000 2.431 116 E HA 0.042 4.391 4.350 -0.000 0.000 0.200 116 E C 1.942 178.562 176.600 0.033 0.000 0.995 116 E CA -0.201 56.217 56.400 0.031 0.000 0.915 116 E CB 0.144 29.867 29.700 0.038 0.000 0.930 116 E HN 0.127 nan 8.360 nan 0.000 0.496 117 K N 1.308 121.728 120.400 0.033 0.000 2.077 117 K HA -0.253 4.067 4.320 -0.000 0.000 0.213 117 K C 1.314 177.933 176.600 0.031 0.000 1.051 117 K CA 2.197 58.503 56.287 0.032 0.000 0.929 117 K CB -0.138 32.377 32.500 0.025 0.000 0.715 117 K HN 0.107 nan 8.250 nan 0.000 0.451 118 D N -0.064 120.351 120.400 0.025 0.000 2.097 118 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 118 D C 1.825 178.139 176.300 0.024 0.000 0.984 118 D CA 1.374 55.388 54.000 0.022 0.000 0.826 118 D CB -0.113 40.698 40.800 0.018 0.000 0.973 118 D HN 0.253 nan 8.370 nan 0.000 0.460 119 A N 0.564 123.398 122.820 0.024 0.000 1.898 119 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 119 A C 2.005 179.606 177.584 0.028 0.000 1.181 119 A CA 1.430 53.481 52.037 0.023 0.000 0.620 119 A CB -0.394 18.618 19.000 0.021 0.000 0.819 119 A HN -0.018 nan 8.150 nan 0.000 0.442 120 K N -0.727 119.693 120.400 0.033 0.000 2.074 120 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 120 K C 1.773 178.399 176.600 0.044 0.000 1.048 120 K CA 1.347 57.658 56.287 0.040 0.000 0.926 120 K CB -0.472 32.056 32.500 0.045 0.000 0.713 120 K HN 0.386 nan 8.250 nan 0.000 0.444 121 L N 0.031 121.280 121.223 0.043 0.000 2.072 121 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 121 L C 1.977 178.872 176.870 0.040 0.000 1.079 121 L CA 1.911 56.780 54.840 0.049 0.000 0.752 121 L CB -0.955 41.130 42.059 0.043 0.000 0.906 121 L HN 0.186 nan 8.230 nan 0.000 0.436 122 A N -0.741 122.097 122.820 0.030 0.000 1.883 122 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 122 A C 2.208 179.807 177.584 0.025 0.000 1.186 122 A CA 1.906 53.957 52.037 0.024 0.000 0.624 122 A CB -1.051 17.961 19.000 0.019 0.000 0.822 122 A HN 0.418 nan 8.150 nan 0.000 0.444 123 L N 0.149 121.389 121.223 0.029 0.000 2.013 123 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 123 L C 2.285 179.178 176.870 0.039 0.000 1.073 123 L CA 1.801 56.659 54.840 0.030 0.000 0.753 123 L CB -0.735 41.343 42.059 0.033 0.000 0.890 123 L HN 0.469 nan 8.230 nan 0.000 0.432 124 I N -0.764 119.834 120.570 0.047 0.000 2.208 124 I HA -0.367 3.803 4.170 -0.000 0.000 0.245 124 I C 2.472 178.613 176.117 0.040 0.000 1.097 124 I CA 1.477 62.812 61.300 0.057 0.000 1.363 124 I CB -0.308 37.737 38.000 0.076 0.000 1.051 124 I HN 0.288 nan 8.210 nan 0.000 0.413 125 K N 0.472 120.888 120.400 0.028 0.000 2.025 125 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 125 K C 2.035 178.631 176.600 -0.007 0.000 1.049 125 K CA 1.458 57.747 56.287 0.002 0.000 0.933 125 K CB -0.189 32.316 32.500 0.009 0.000 0.714 125 K HN 0.275 nan 8.250 nan 0.000 0.438 126 E N 0.980 121.183 120.200 0.006 0.000 2.086 126 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 126 E C 1.847 178.440 176.600 -0.011 0.000 1.012 126 E CA 1.692 58.093 56.400 0.002 0.000 0.812 126 E CB 0.057 29.759 29.700 0.004 0.000 0.743 126 E HN 0.206 nan 8.360 nan 0.000 0.453 127 K N -0.022 120.380 120.400 0.004 0.000 2.211 127 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 127 K C 2.079 178.687 176.600 0.014 0.000 1.050 127 K CA 0.745 57.036 56.287 0.006 0.000 0.945 127 K CB -0.003 32.566 32.500 0.115 0.000 0.732 127 K HN 0.163 nan 8.250 nan 0.000 0.451 128 I N 1.766 122.309 120.570 -0.046 0.000 2.202 128 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 128 I C 2.292 178.212 176.117 -0.329 0.000 1.091 128 I CA 1.429 62.557 61.300 -0.286 0.000 1.368 128 I CB -0.104 37.619 38.000 -0.462 0.000 1.058 128 I HN 0.151 nan 8.210 nan 0.000 0.410 129 K N -0.175 120.154 120.400 -0.118 0.000 2.314 129 K HA 0.074 4.394 4.320 -0.000 0.000 0.198 129 K C 1.477 178.147 176.600 0.116 0.000 1.045 129 K CA 0.730 57.064 56.287 0.078 0.000 0.988 129 K CB -0.018 32.567 32.500 0.142 0.000 0.783 129 K HN 0.189 nan 8.250 nan 0.000 0.484 130 N N 0.800 119.508 118.700 0.013 0.000 2.368 130 N HA -0.020 4.720 4.740 -0.000 0.000 0.178 130 N C 1.598 177.064 175.510 -0.072 0.000 1.021 130 N CA 0.846 53.893 53.050 -0.005 0.000 0.875 130 N CB 0.104 38.575 38.487 -0.026 0.000 1.020 130 N HN 0.274 nan 8.380 nan 0.000 0.433 131 R N -0.571 119.821 120.500 -0.179 0.000 2.040 131 R HA 0.112 4.452 4.340 -0.000 0.000 0.209 131 R C 1.747 177.821 176.300 -0.376 0.000 1.281 131 R CA 0.303 56.186 56.100 -0.361 0.000 1.064 131 R CB -0.287 29.631 30.300 -0.636 0.000 0.950 131 R HN -0.030 nan 8.270 nan 0.000 0.462 132 Y N -0.001 120.253 120.300 -0.076 0.000 2.184 132 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 132 Y C 2.142 178.122 175.900 0.133 0.000 1.129 132 Y CA 1.113 59.209 58.100 -0.007 0.000 1.144 132 Y CB -0.427 38.097 38.460 0.105 0.000 0.995 132 Y HN 0.071 nan 8.280 nan 0.000 0.513 133 F N -0.193 119.713 119.950 -0.074 0.000 2.186 133 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 133 F C -0.540 174.965 175.800 -0.491 0.000 1.090 133 F CA 0.323 58.062 58.000 -0.435 0.000 1.307 133 F CB -2.297 36.051 39.000 -1.087 0.000 1.019 133 F HN 0.080 nan 8.300 nan 0.000 0.489 134 P HA -0.078 nan 4.420 nan 0.000 0.219 134 P C 1.590 178.864 177.300 -0.043 0.000 1.150 134 P CA 1.944 65.079 63.100 0.059 0.000 0.814 134 P CB -0.135 31.641 31.700 0.126 0.000 0.787 135 A N -1.152 121.568 122.820 -0.166 0.000 1.902 135 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 135 A C 1.849 179.199 177.584 -0.389 0.000 1.181 135 A CA 1.528 53.365 52.037 -0.333 0.000 0.623 135 A CB -1.715 16.959 19.000 -0.543 0.000 0.818 135 A HN 0.076 nan 8.150 nan 0.000 0.443 136 F N -0.456 119.437 119.950 -0.095 0.000 2.234 136 F HA 0.037 4.563 4.527 -0.000 0.000 0.296 136 F C 2.259 177.965 175.800 -0.156 0.000 1.089 136 F CA 1.235 59.133 58.000 -0.172 0.000 1.343 136 F CB -0.660 38.254 39.000 -0.144 0.000 1.040 136 F HN 0.273 nan 8.300 nan 0.000 0.498 137 E N 1.032 121.261 120.200 0.048 0.000 2.097 137 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 137 E C 2.208 178.808 176.600 0.000 0.000 1.000 137 E CA 1.670 58.102 56.400 0.053 0.000 0.804 137 E CB -0.190 29.633 29.700 0.206 0.000 0.740 137 E HN 0.278 nan 8.360 nan 0.000 0.454 138 K N -0.406 119.982 120.400 -0.020 0.000 2.026 138 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 138 K C 2.032 178.573 176.600 -0.099 0.000 1.048 138 K CA 1.419 57.678 56.287 -0.047 0.000 0.929 138 K CB -0.133 32.340 32.500 -0.044 0.000 0.713 138 K HN 0.070 nan 8.250 nan 0.000 0.439 139 V N 1.897 121.730 119.914 -0.135 0.000 2.255 139 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 139 V C 2.379 178.229 176.094 -0.406 0.000 1.051 139 V CA 1.831 64.024 62.300 -0.180 0.000 1.018 139 V CB -0.371 31.316 31.823 -0.226 0.000 0.641 139 V HN 0.341 nan 8.190 nan 0.000 0.445 140 L N -0.474 120.566 121.223 -0.305 0.000 2.046 140 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 140 L C 2.611 179.287 176.870 -0.324 0.000 1.077 140 L CA 1.947 56.574 54.840 -0.354 0.000 0.747 140 L CB -0.591 41.406 42.059 -0.103 0.000 0.896 140 L HN 0.312 nan 8.230 nan 0.000 0.432 141 K N 0.076 120.369 120.400 -0.178 0.000 2.025 141 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 141 K C 2.422 178.954 176.600 -0.113 0.000 1.049 141 K CA 1.653 57.879 56.287 -0.102 0.000 0.933 141 K CB -0.072 32.401 32.500 -0.045 0.000 0.714 141 K HN 0.360 nan 8.250 nan 0.000 0.438 142 S N 1.047 116.665 115.700 -0.137 0.000 2.380 142 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 142 S C 2.023 176.608 174.600 -0.025 0.000 1.050 142 S CA 2.018 60.175 58.200 -0.072 0.000 1.100 142 S CB -1.004 62.170 63.200 -0.044 0.000 0.984 142 S HN 0.711 nan 8.310 nan 0.000 0.434 143 H N -0.158 118.943 119.070 0.052 0.000 2.525 143 H HA 0.485 5.041 4.556 -0.000 0.000 0.275 143 H C 1.586 176.940 175.328 0.042 0.000 0.984 143 H CA 0.112 56.193 56.048 0.054 0.000 1.264 143 H CB -0.969 28.838 29.762 0.074 0.000 1.432 143 H HN 0.706 nan 8.280 nan 0.000 0.549 144 G N 0.332 109.209 108.800 0.127 0.000 2.198 144 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 144 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 144 G C -0.231 174.787 174.900 0.197 0.000 1.025 144 G CA 0.498 45.671 45.100 0.121 0.000 0.769 144 G HN 0.641 nan 8.290 nan 0.000 0.507 145 Q N -1.205 118.841 119.800 0.409 0.000 2.306 145 Q HA 0.499 4.839 4.340 -0.000 0.000 0.269 145 Q C 0.376 176.452 176.000 0.127 0.000 1.053 145 Q CA -0.907 55.021 55.803 0.209 0.000 0.879 145 Q CB 0.993 29.769 28.738 0.064 0.000 1.344 145 Q HN 0.048 nan 8.270 nan 0.000 0.464 146 D N -0.540 119.842 120.400 -0.029 0.000 2.269 146 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 146 D C -0.473 175.564 176.300 -0.438 0.000 0.963 146 D CA 1.378 55.209 54.000 -0.281 0.000 0.864 146 D CB 0.226 40.739 40.800 -0.478 0.000 0.936 146 D HN 0.265 nan 8.370 nan 0.000 0.505 147 Y N -0.684 119.664 120.300 0.081 0.000 2.524 147 Y HA 0.319 4.869 4.550 -0.000 0.000 0.344 147 Y C 1.160 177.141 175.900 0.135 0.000 1.012 147 Y CA -0.855 57.289 58.100 0.074 0.000 1.068 147 Y CB 1.419 39.897 38.460 0.030 0.000 1.249 147 Y HN -0.342 nan 8.280 nan 0.000 0.468 148 L N 0.863 122.285 121.223 0.332 0.000 2.012 148 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 148 L C -0.197 176.937 176.870 0.440 0.000 1.073 148 L CA 1.162 56.232 54.840 0.382 0.000 0.748 148 L CB -0.106 42.137 42.059 0.308 0.000 0.891 148 L HN 0.326 nan 8.230 nan 0.000 0.431 149 V N -1.154 118.931 119.914 0.284 0.000 2.588 149 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 149 V C 0.631 176.757 176.094 0.054 0.000 1.042 149 V CA -0.211 62.193 62.300 0.173 0.000 0.877 149 V CB 1.227 33.150 31.823 0.166 0.000 0.996 149 V HN 0.397 nan 8.190 nan 0.000 0.425 150 G N 4.091 112.882 108.800 -0.015 0.000 2.143 150 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 150 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 150 G C 0.529 175.415 174.900 -0.023 0.000 0.991 150 G CA 0.499 45.586 45.100 -0.023 0.000 0.689 150 G HN 1.338 nan 8.290 nan 0.000 0.522 151 N N -1.067 117.624 118.700 -0.015 0.000 2.716 151 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 151 N C 0.285 175.859 175.510 0.108 0.000 1.033 151 N CA 2.502 55.602 53.050 0.084 0.000 0.727 151 N CB -0.886 37.623 38.487 0.036 0.000 0.950 151 N HN 1.437 nan 8.380 nan 0.000 0.541 152 K N -2.333 118.027 120.400 -0.067 0.000 2.607 152 K HA 0.440 4.760 4.320 -0.000 0.000 0.287 152 K C -0.902 175.199 176.600 -0.832 0.000 0.996 152 K CA -1.140 54.834 56.287 -0.522 0.000 0.876 152 K CB 0.462 32.810 32.500 -0.253 0.000 1.496 152 K HN -0.050 nan 8.250 nan 0.000 0.415 153 L N 2.144 122.711 121.223 -1.093 0.000 2.525 153 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 153 L C -0.441 176.270 176.870 -0.264 0.000 1.218 153 L CA 1.385 55.824 54.840 -0.670 0.000 0.878 153 L CB 0.705 42.536 42.059 -0.380 0.000 1.127 153 L HN 0.869 nan 8.230 nan 0.000 0.492 154 S N 3.994 119.623 115.700 -0.119 0.000 2.651 154 S HA 0.523 4.993 4.470 -0.000 0.000 0.279 154 S C 0.746 175.286 174.600 -0.099 0.000 1.148 154 S CA -0.375 57.785 58.200 -0.066 0.000 0.837 154 S CB 1.320 64.520 63.200 0.001 0.000 1.138 154 S HN 0.797 nan 8.310 nan 0.000 0.478 155 R N 0.611 121.016 120.500 -0.158 0.000 2.170 155 R HA -0.055 4.285 4.340 -0.000 0.000 0.242 155 R C 1.948 178.004 176.300 -0.406 0.000 1.145 155 R CA 1.623 57.500 56.100 -0.371 0.000 0.984 155 R CB -1.182 28.877 30.300 -0.401 0.000 0.869 155 R HN 0.663 nan 8.270 nan 0.000 0.455 156 A N 2.071 124.828 122.820 -0.104 0.000 1.902 156 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 156 A C 1.654 179.221 177.584 -0.029 0.000 1.181 156 A CA 1.736 53.793 52.037 0.033 0.000 0.623 156 A CB -0.401 18.724 19.000 0.208 0.000 0.818 156 A HN 0.398 nan 8.150 nan 0.000 0.443 157 D N 0.151 120.548 120.400 -0.005 0.000 2.117 157 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 157 D C 1.887 178.164 176.300 -0.039 0.000 0.987 157 D CA 1.196 55.206 54.000 0.018 0.000 0.829 157 D CB -0.242 40.647 40.800 0.149 0.000 0.961 157 D HN 0.367 nan 8.370 nan 0.000 0.460 158 I N 1.178 121.689 120.570 -0.098 0.000 2.286 158 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 158 I C 2.279 178.283 176.117 -0.187 0.000 1.104 158 I CA 1.164 62.408 61.300 -0.093 0.000 1.397 158 I CB -1.379 36.551 38.000 -0.117 0.000 1.072 158 I HN 0.072 nan 8.210 nan 0.000 0.417 159 H N 0.426 119.407 119.070 -0.149 0.000 2.353 159 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 159 H C 2.162 177.319 175.328 -0.285 0.000 1.090 159 H CA 1.154 57.068 56.048 -0.224 0.000 1.327 159 H CB -0.538 29.128 29.762 -0.159 0.000 1.383 159 H HN 0.169 nan 8.280 nan 0.000 0.508 160 L N 0.480 121.601 121.223 -0.170 0.000 1.994 160 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 160 L C 2.428 179.168 176.870 -0.217 0.000 1.071 160 L CA 1.151 55.814 54.840 -0.295 0.000 0.745 160 L CB -0.768 41.027 42.059 -0.441 0.000 0.892 160 L HN -0.012 nan 8.230 nan 0.000 0.431 161 V N -0.051 119.766 119.914 -0.162 0.000 2.407 161 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 161 V C 2.586 178.589 176.094 -0.151 0.000 1.055 161 V CA 1.953 64.222 62.300 -0.052 0.000 1.049 161 V CB -0.754 31.145 31.823 0.127 0.000 0.662 161 V HN 0.632 nan 8.190 nan 0.000 0.455 162 E N 0.169 119.970 120.200 -0.665 0.000 2.058 162 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 162 E C 2.203 178.621 176.600 -0.304 0.000 0.997 162 E CA 1.889 57.636 56.400 -1.088 0.000 0.801 162 E CB -0.197 28.566 29.700 -1.562 0.000 0.746 162 E HN 0.484 nan 8.360 nan 0.000 0.450 163 L N 0.950 122.055 121.223 -0.196 0.000 2.083 163 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 163 L C 2.145 179.102 176.870 0.145 0.000 1.083 163 L CA 1.465 56.304 54.840 -0.002 0.000 0.752 163 L CB -0.304 41.737 42.059 -0.030 0.000 0.899 163 L HN 0.225 nan 8.230 nan 0.000 0.433 164 L N -1.850 119.407 121.223 0.057 0.000 2.083 164 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 164 L C 2.435 179.309 176.870 0.005 0.000 1.083 164 L CA 1.333 56.186 54.840 0.021 0.000 0.752 164 L CB -0.768 41.202 42.059 -0.149 0.000 0.899 164 L HN 0.265 nan 8.230 nan 0.000 0.433 165 Y N -1.249 119.100 120.300 0.081 0.000 2.200 165 Y HA -0.317 4.233 4.550 -0.000 0.000 0.290 165 Y C 2.619 178.597 175.900 0.130 0.000 1.137 165 Y CA 1.924 60.105 58.100 0.135 0.000 1.163 165 Y CB -0.611 37.998 38.460 0.248 0.000 0.988 165 Y HN 0.088 nan 8.280 nan 0.000 0.518 166 Y N -0.281 120.132 120.300 0.188 0.000 2.207 166 Y HA -0.243 4.307 4.550 -0.000 0.000 0.287 166 Y C 2.115 178.071 175.900 0.092 0.000 1.156 166 Y CA 1.506 59.678 58.100 0.119 0.000 1.182 166 Y CB -0.448 38.048 38.460 0.060 0.000 0.979 166 Y HN -0.092 nan 8.280 nan 0.000 0.521 167 V N 0.550 120.461 119.914 -0.004 0.000 2.488 167 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 167 V C 2.275 178.315 176.094 -0.090 0.000 1.046 167 V CA 1.918 64.177 62.300 -0.067 0.000 1.053 167 V CB -0.586 31.372 31.823 0.224 0.000 0.679 167 V HN 0.465 nan 8.190 nan 0.000 0.458 168 E N 0.637 120.812 120.200 -0.042 0.000 2.070 168 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 168 E C 2.117 178.673 176.600 -0.073 0.000 1.004 168 E CA 2.035 58.406 56.400 -0.049 0.000 0.805 168 E CB -0.100 29.562 29.700 -0.064 0.000 0.744 168 E HN 0.713 nan 8.360 nan 0.000 0.451 169 E N 0.132 120.264 120.200 -0.112 0.000 2.204 169 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 169 E C 2.142 178.632 176.600 -0.183 0.000 0.990 169 E CA 0.671 56.997 56.400 -0.122 0.000 0.821 169 E CB -0.000 29.630 29.700 -0.117 0.000 0.750 169 E HN 0.347 nan 8.360 nan 0.000 0.477 170 L N 0.104 121.146 121.223 -0.302 0.000 2.162 170 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 170 L C 0.131 176.931 176.870 -0.116 0.000 1.086 170 L CA 0.729 55.415 54.840 -0.257 0.000 0.778 170 L CB 0.810 42.633 42.059 -0.394 0.000 0.928 170 L HN 0.011 nan 8.230 nan 0.000 0.446 171 D N -1.779 118.570 120.400 -0.086 0.000 2.087 171 D HA -0.008 4.632 4.640 -0.000 0.000 0.161 171 D C 0.497 176.797 176.300 -0.000 0.000 1.196 171 D CA 0.386 54.369 54.000 -0.029 0.000 0.916 171 D CB 1.004 41.796 40.800 -0.013 0.000 2.216 171 D HN 0.076 nan 8.370 nan 0.000 0.512 172 S N 0.826 116.527 115.700 0.001 0.000 2.515 172 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 172 S C 1.685 176.307 174.600 0.037 0.000 0.987 172 S CA 1.132 59.338 58.200 0.011 0.000 0.936 172 S CB 0.017 63.217 63.200 -0.000 0.000 0.766 172 S HN 0.376 nan 8.310 nan 0.000 0.528 173 S N 1.162 116.889 115.700 0.045 0.000 2.503 173 S HA 0.258 4.728 4.470 -0.000 0.000 0.217 173 S C 1.649 176.317 174.600 0.113 0.000 0.999 173 S CA -0.200 58.036 58.200 0.060 0.000 0.914 173 S CB -0.675 62.547 63.200 0.037 0.000 0.782 173 S HN 0.443 nan 8.310 nan 0.000 0.520 174 L N 0.900 122.205 121.223 0.137 0.000 2.043 174 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 174 L C 2.453 179.591 176.870 0.446 0.000 1.075 174 L CA 1.624 56.600 54.840 0.227 0.000 0.752 174 L CB -0.412 41.734 42.059 0.144 0.000 0.891 174 L HN 0.384 nan 8.230 nan 0.000 0.432 175 I N -0.535 120.279 120.570 0.406 0.000 3.176 175 I HA -0.201 3.969 4.170 -0.000 0.000 0.275 175 I C 2.394 178.687 176.117 0.293 0.000 1.298 175 I CA 0.672 62.209 61.300 0.395 0.000 1.445 175 I CB 0.053 38.130 38.000 0.130 0.000 1.075 175 I HN 0.346 nan 8.210 nan 0.000 0.482 176 S N 0.260 116.072 115.700 0.187 0.000 2.356 176 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 176 S C 2.009 176.594 174.600 -0.025 0.000 1.032 176 S CA 1.438 59.673 58.200 0.059 0.000 1.005 176 S CB -0.976 62.240 63.200 0.027 0.000 0.867 176 S HN 0.591 nan 8.310 nan 0.000 0.449 177 S N 0.796 116.402 115.700 -0.156 0.000 2.603 177 S HA 0.184 4.654 4.470 -0.000 0.000 0.229 177 S C -0.017 174.227 174.600 -0.594 0.000 0.972 177 S CA -0.182 57.766 58.200 -0.421 0.000 0.935 177 S CB -0.782 62.071 63.200 -0.578 0.000 0.769 177 S HN 0.488 nan 8.310 nan 0.000 0.536 178 F N 2.566 122.520 119.950 0.008 0.000 2.310 178 F HA 0.422 4.949 4.527 -0.000 0.000 0.365 178 F C -1.679 174.083 175.800 -0.064 0.000 1.080 178 F CA -2.612 55.371 58.000 -0.027 0.000 1.187 178 F CB 1.110 40.083 39.000 -0.046 0.000 1.465 178 F HN -0.041 nan 8.300 nan 0.000 0.496 179 P HA -0.142 nan 4.420 nan 0.000 0.218 179 P C 1.573 178.876 177.300 0.004 0.000 1.149 179 P CA 1.293 64.399 63.100 0.010 0.000 0.817 179 P CB 0.538 32.232 31.700 -0.009 0.000 0.785 180 L N -1.150 120.084 121.223 0.018 0.000 2.109 180 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 180 L C 2.776 179.619 176.870 -0.045 0.000 1.086 180 L CA 0.954 55.788 54.840 -0.010 0.000 0.760 180 L CB -0.857 41.199 42.059 -0.005 0.000 0.910 180 L HN -0.122 nan 8.230 nan 0.000 0.437 181 L N -0.440 120.744 121.223 -0.065 0.000 2.093 181 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 181 L C 2.635 179.414 176.870 -0.152 0.000 1.085 181 L CA 1.287 56.022 54.840 -0.175 0.000 0.755 181 L CB -0.520 41.314 42.059 -0.375 0.000 0.904 181 L HN 0.220 nan 8.230 nan 0.000 0.435 182 K N 0.171 120.515 120.400 -0.094 0.000 2.057 182 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 182 K C 2.267 178.829 176.600 -0.063 0.000 1.049 182 K CA 1.373 57.613 56.287 -0.078 0.000 0.931 182 K CB -0.219 32.256 32.500 -0.042 0.000 0.714 182 K HN 0.282 nan 8.250 nan 0.000 0.440 183 A N 1.678 124.468 122.820 -0.050 0.000 1.851 183 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 183 A C 2.135 179.689 177.584 -0.049 0.000 1.195 183 A CA 1.395 53.406 52.037 -0.043 0.000 0.622 183 A CB -0.799 18.177 19.000 -0.040 0.000 0.831 183 A HN 0.252 nan 8.150 nan 0.000 0.444 184 L N 0.074 121.259 121.223 -0.064 0.000 1.997 184 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 184 L C 2.386 179.242 176.870 -0.024 0.000 1.074 184 L CA 2.822 57.626 54.840 -0.061 0.000 0.763 184 L CB -0.602 41.412 42.059 -0.075 0.000 0.890 184 L HN 0.500 nan 8.230 nan 0.000 0.434 185 K N -1.561 118.814 120.400 -0.042 0.000 2.107 185 K HA -0.242 4.078 4.320 -0.000 0.000 0.211 185 K C 1.827 178.470 176.600 0.071 0.000 1.049 185 K CA 2.304 58.591 56.287 -0.001 0.000 0.927 185 K CB -0.257 32.169 32.500 -0.123 0.000 0.714 185 K HN 0.528 nan 8.250 nan 0.000 0.452 186 T N 0.255 114.824 114.554 0.026 0.000 2.732 186 T HA -0.069 4.281 4.350 -0.000 0.000 0.261 186 T C 1.823 176.555 174.700 0.053 0.000 1.040 186 T CA 1.039 63.166 62.100 0.045 0.000 1.145 186 T CB -0.200 68.677 68.868 0.013 0.000 0.866 186 T HN 0.299 nan 8.240 nan 0.000 0.427 187 R N 0.398 120.908 120.500 0.018 0.000 2.117 187 R HA -0.057 4.283 4.340 -0.000 0.000 0.243 187 R C 2.166 178.502 176.300 0.060 0.000 1.143 187 R CA 1.149 57.254 56.100 0.008 0.000 0.968 187 R CB -0.320 29.937 30.300 -0.071 0.000 0.863 187 R HN 0.361 nan 8.270 nan 0.000 0.444 188 I N -0.382 120.246 120.570 0.095 0.000 3.035 188 I HA -0.048 4.122 4.170 -0.000 0.000 0.271 188 I C 1.707 177.933 176.117 0.181 0.000 1.190 188 I CA 0.898 62.290 61.300 0.154 0.000 1.472 188 I CB -0.582 37.524 38.000 0.177 0.000 1.116 188 I HN -0.020 nan 8.210 nan 0.000 0.443 189 S N 1.662 117.482 115.700 0.200 0.000 2.507 189 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 189 S C 1.453 176.125 174.600 0.119 0.000 0.988 189 S CA 0.739 59.060 58.200 0.201 0.000 0.944 189 S CB -0.171 63.199 63.200 0.283 0.000 0.762 189 S HN 0.446 nan 8.310 nan 0.000 0.526 190 N N 0.823 119.582 118.700 0.098 0.000 2.299 190 N HA 0.228 4.968 4.740 -0.000 0.000 0.187 190 N C -0.178 175.370 175.510 0.063 0.000 1.099 190 N CA 0.071 53.162 53.050 0.068 0.000 0.867 190 N CB 0.023 38.542 38.487 0.054 0.000 0.974 190 N HN 0.361 nan 8.380 nan 0.000 0.477 191 L N 1.946 123.217 121.223 0.079 0.000 2.410 191 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 191 L C -1.020 175.878 176.870 0.046 0.000 1.144 191 L CA -1.338 53.544 54.840 0.070 0.000 0.863 191 L CB 0.630 42.743 42.059 0.091 0.000 1.140 191 L HN -0.143 nan 8.230 nan 0.000 0.463 192 P HA -0.260 nan 4.420 nan 0.000 0.219 192 P C 1.599 178.904 177.300 0.007 0.000 1.161 192 P CA 2.072 65.180 63.100 0.014 0.000 0.909 192 P CB -0.075 31.629 31.700 0.007 0.000 0.793 193 T N -3.218 111.337 114.554 0.003 0.000 2.746 193 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 193 T C 1.820 176.524 174.700 0.008 0.000 1.039 193 T CA 1.592 63.686 62.100 -0.010 0.000 1.142 193 T CB -1.505 67.343 68.868 -0.033 0.000 0.866 193 T HN -0.100 nan 8.240 nan 0.000 0.444 194 V N 1.962 121.890 119.914 0.024 0.000 2.307 194 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 194 V C 2.797 178.901 176.094 0.017 0.000 1.045 194 V CA 1.939 64.262 62.300 0.038 0.000 1.024 194 V CB -0.782 31.101 31.823 0.100 0.000 0.651 194 V HN 0.508 nan 8.190 nan 0.000 0.449 195 K N 0.764 121.176 120.400 0.021 0.000 2.020 195 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 195 K C 2.297 178.875 176.600 -0.036 0.000 1.050 195 K CA 2.317 58.603 56.287 -0.002 0.000 0.929 195 K CB -0.283 32.224 32.500 0.012 0.000 0.714 195 K HN 0.396 nan 8.250 nan 0.000 0.443 196 K N -0.273 120.115 120.400 -0.019 0.000 2.020 196 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 196 K C 2.068 178.636 176.600 -0.053 0.000 1.050 196 K CA 1.952 58.219 56.287 -0.032 0.000 0.929 196 K CB -0.363 32.128 32.500 -0.016 0.000 0.714 196 K HN 0.227 nan 8.250 nan 0.000 0.443 197 F N 1.454 121.287 119.950 -0.196 0.000 2.234 197 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 197 F C 1.589 177.185 175.800 -0.340 0.000 1.087 197 F CA 1.002 58.835 58.000 -0.279 0.000 1.340 197 F CB 0.023 38.809 39.000 -0.356 0.000 1.031 197 F HN 0.006 nan 8.300 nan 0.000 0.500 198 L N -0.171 120.841 121.223 -0.351 0.000 2.465 198 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 198 L C 0.890 177.573 176.870 -0.312 0.000 1.145 198 L CA 0.349 54.940 54.840 -0.415 0.000 0.834 198 L CB -0.543 41.357 42.059 -0.265 0.000 0.944 198 L HN 0.145 nan 8.230 nan 0.000 0.451 199 Q N 0.172 119.821 119.800 -0.251 0.000 2.306 199 Q HA 0.204 4.544 4.340 -0.000 0.000 0.241 199 Q C -2.058 173.825 176.000 -0.195 0.000 0.948 199 Q CA -1.947 53.752 55.803 -0.173 0.000 0.886 199 Q CB 0.725 29.393 28.738 -0.117 0.000 1.227 199 Q HN -0.085 nan 8.270 nan 0.000 0.457 200 P HA -0.053 nan 4.420 nan 0.000 0.267 200 P C 0.315 177.546 177.300 -0.115 0.000 1.200 200 P CA 0.927 63.957 63.100 -0.117 0.000 0.772 200 P CB 0.429 32.084 31.700 -0.075 0.000 0.855 201 G N 1.191 109.926 108.800 -0.108 0.000 2.212 201 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.266 201 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.266 201 G C 0.486 175.315 174.900 -0.117 0.000 0.978 201 G CA 0.501 45.546 45.100 -0.092 0.000 0.632 201 G HN 0.879 nan 8.290 nan 0.000 0.537 202 S N 0.379 115.966 115.700 -0.189 0.000 2.606 202 S HA 0.494 4.963 4.470 -0.000 0.000 0.257 202 S C -0.714 173.779 174.600 -0.179 0.000 1.327 202 S CA -0.118 57.937 58.200 -0.241 0.000 0.984 202 S CB 1.115 64.022 63.200 -0.489 0.000 0.941 202 S HN 0.052 nan 8.310 nan 0.000 0.576 203 P HA 0.083 nan 4.420 nan 0.000 0.234 203 P C 0.378 177.733 177.300 0.092 0.000 1.167 203 P CA 0.223 63.393 63.100 0.116 0.000 0.763 203 P CB -0.039 31.848 31.700 0.310 0.000 0.835 204 R N 1.383 121.660 120.500 -0.372 0.000 2.583 204 R HA 0.016 4.356 4.340 -0.000 0.000 0.274 204 R C 0.180 176.426 176.300 -0.091 0.000 0.998 204 R CA 0.616 56.482 56.100 -0.390 0.000 1.081 204 R CB 0.237 29.975 30.300 -0.936 0.000 0.940 204 R HN -0.113 nan 8.270 nan 0.000 0.413 205 K N 4.874 125.308 120.400 0.056 0.000 2.166 205 K HA 0.469 4.789 4.320 -0.000 0.000 0.245 205 K C -2.309 174.316 176.600 0.042 0.000 0.967 205 K CA -1.984 54.341 56.287 0.063 0.000 0.863 205 K CB 1.569 34.139 32.500 0.117 0.000 1.107 205 K HN 0.540 nan 8.250 nan 0.000 0.436 206 P HA 0.273 nan 4.420 nan 0.000 0.276 206 P C -2.577 174.731 177.300 0.013 0.000 1.261 206 P CA -1.514 61.591 63.100 0.009 0.000 0.800 206 P CB -0.431 31.262 31.700 -0.011 0.000 1.066 207 P HA 0.157 nan 4.420 nan 0.000 0.269 207 P C -2.244 175.041 177.300 -0.025 0.000 1.215 207 P CA -1.190 61.937 63.100 0.045 0.000 0.780 207 P CB -1.358 30.385 31.700 0.073 0.000 0.898 208 P HA 0.049 nan 4.420 nan 0.000 0.268 208 P C -0.297 177.006 177.300 0.006 0.000 1.204 208 P CA 0.467 63.498 63.100 -0.115 0.000 0.768 208 P CB 0.636 32.286 31.700 -0.084 0.000 0.842 209 D N 2.318 122.751 120.400 0.054 0.000 2.627 209 D HA 0.142 4.782 4.640 -0.000 0.000 0.259 209 D C 0.569 176.921 176.300 0.086 0.000 1.164 209 D CA -0.405 53.630 54.000 0.059 0.000 1.087 209 D CB 0.894 41.721 40.800 0.045 0.000 1.217 209 D HN 0.120 nan 8.370 nan 0.000 0.630 210 E N -0.100 120.135 120.200 0.059 0.000 2.158 210 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 210 E C 2.156 178.796 176.600 0.066 0.000 0.982 210 E CA 0.340 56.772 56.400 0.052 0.000 0.823 210 E CB -0.169 29.551 29.700 0.033 0.000 0.766 210 E HN 0.492 nan 8.360 nan 0.000 0.468 211 I N 0.576 121.188 120.570 0.070 0.000 2.127 211 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 211 I C 2.501 178.668 176.117 0.083 0.000 1.075 211 I CA 1.468 62.806 61.300 0.064 0.000 1.334 211 I CB -0.420 37.614 38.000 0.057 0.000 1.040 211 I HN 0.053 nan 8.210 nan 0.000 0.405 212 Y N 1.550 121.851 120.300 0.002 0.000 2.097 212 Y HA -0.265 4.284 4.550 -0.000 0.000 0.282 212 Y C 2.496 178.406 175.900 0.017 0.000 1.152 212 Y CA 1.866 59.970 58.100 0.006 0.000 1.136 212 Y CB -0.537 37.938 38.460 0.025 0.000 0.975 212 Y HN -0.134 nan 8.280 nan 0.000 0.498 213 V N 0.750 120.700 119.914 0.060 0.000 2.407 213 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 213 V C 2.500 178.646 176.094 0.086 0.000 1.055 213 V CA 2.352 64.647 62.300 -0.008 0.000 1.049 213 V CB -0.706 31.085 31.823 -0.053 0.000 0.662 213 V HN 0.351 nan 8.190 nan 0.000 0.455 214 R N -0.671 119.877 120.500 0.080 0.000 2.148 214 R HA -0.120 4.219 4.340 -0.000 0.000 0.223 214 R C 2.475 178.781 176.300 0.010 0.000 1.088 214 R CA 1.507 57.671 56.100 0.107 0.000 0.985 214 R CB -0.350 29.988 30.300 0.063 0.000 0.880 214 R HN 0.506 nan 8.270 nan 0.000 0.451 215 T N -0.280 114.214 114.554 -0.100 0.000 2.652 215 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 215 T C 1.776 176.292 174.700 -0.306 0.000 1.039 215 T CA 1.752 63.743 62.100 -0.182 0.000 1.153 215 T CB -0.197 68.550 68.868 -0.202 0.000 0.863 215 T HN 0.262 nan 8.240 nan 0.000 0.428 216 V N -1.155 118.469 119.914 -0.483 0.000 2.667 216 V HA 0.008 4.128 4.120 -0.000 0.000 0.252 216 V C 2.023 177.914 176.094 -0.339 0.000 1.065 216 V CA 1.292 63.181 62.300 -0.686 0.000 1.083 216 V CB -1.215 30.006 31.823 -1.003 0.000 0.692 216 V HN 0.647 nan 8.190 nan 0.000 0.468 217 Y N 2.839 123.082 120.300 -0.095 0.000 2.145 217 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 217 Y C 2.804 178.694 175.900 -0.016 0.000 1.145 217 Y CA 2.174 60.283 58.100 0.015 0.000 1.148 217 Y CB -0.199 38.288 38.460 0.046 0.000 0.981 217 Y HN 0.535 nan 8.280 nan 0.000 0.507 218 N N 0.410 119.162 118.700 0.087 0.000 2.467 218 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 218 N C 1.264 176.724 175.510 -0.084 0.000 1.106 218 N CA 0.729 53.789 53.050 0.017 0.000 0.892 218 N CB -0.369 38.121 38.487 0.005 0.000 0.969 218 N HN 0.428 nan 8.380 nan 0.000 0.454 219 I N -0.323 120.105 120.570 -0.237 0.000 2.928 219 I HA 0.004 4.174 4.170 -0.000 0.000 0.266 219 I C 0.205 176.006 176.117 -0.527 0.000 1.234 219 I CA 0.503 61.543 61.300 -0.433 0.000 1.483 219 I CB -0.030 37.561 38.000 -0.682 0.000 1.097 219 I HN -0.087 nan 8.210 nan 0.000 0.455 220 F N 0.000 119.925 119.950 -0.042 0.000 2.286 220 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 220 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 220 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574