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 2cg8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDQLQIKDLE MFAYHGLFPS EKELGQKFIV SAILSYDMTK AATDLDLTAS DATA SEQUENCE VHYGELCQQW TTWFQETSED LIETVAYKLV ERTFESYPLV QEMKLELKKP DATA SEQUENCE WAPVHLSLDT CSVTIHRRKQ RAFIALGSNM GDKQANLKQA IDKLRARGIH DATA SEQUENCE ILKESSVLAX XXXXXXXXXS FANQVVEVET WLPAQDLLET LLAIESELGR DATA SEQUENCE XXXXXXXXXL IDLDLLFVED QILYTDDLIL PHPYIAERLF VLESLQEIAP DATA SEQUENCE HFIHPILKQP IRNLYDAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 D N 2.375 122.712 120.400 -0.105 0.000 2.388 2 D HA 0.546 5.191 4.640 0.008 0.000 0.254 2 D C -0.998 175.164 176.300 -0.229 0.000 1.111 2 D CA -0.070 53.829 54.000 -0.167 0.000 0.993 2 D CB 1.131 41.805 40.800 -0.210 0.000 1.118 2 D HN 0.465 nan 8.370 nan 0.000 0.502 3 Q N 0.290 119.961 119.800 -0.216 0.000 2.309 3 Q HA 0.448 4.793 4.340 0.008 0.000 0.273 3 Q C -1.254 174.650 176.000 -0.161 0.000 1.040 3 Q CA -0.961 54.729 55.803 -0.187 0.000 0.834 3 Q CB 2.540 31.221 28.738 -0.095 0.000 1.345 3 Q HN 0.255 nan 8.270 nan 0.000 0.414 4 L N 2.324 123.473 121.223 -0.123 0.000 2.295 4 L HA 0.432 4.777 4.340 0.008 0.000 0.285 4 L C -0.872 175.981 176.870 -0.029 0.000 1.035 4 L CA 0.287 55.108 54.840 -0.032 0.000 0.806 4 L CB 1.295 43.421 42.059 0.112 0.000 1.214 4 L HN 0.692 nan 8.230 nan 0.000 0.426 5 Q N 4.030 123.786 119.800 -0.072 0.000 2.372 5 Q HA 0.611 4.956 4.340 0.008 0.000 0.273 5 Q C -1.590 174.339 176.000 -0.119 0.000 1.078 5 Q CA -0.895 54.868 55.803 -0.067 0.000 0.806 5 Q CB 2.317 31.024 28.738 -0.052 0.000 1.332 5 Q HN 0.640 nan 8.270 nan 0.000 0.435 6 I N 2.331 122.869 120.570 -0.053 0.000 2.354 6 I HA 0.286 4.461 4.170 0.008 0.000 0.286 6 I C -0.709 175.389 176.117 -0.033 0.000 1.007 6 I CA -0.222 61.036 61.300 -0.069 0.000 1.167 6 I CB 1.453 39.462 38.000 0.016 0.000 1.320 6 I HN 0.481 nan 8.210 nan 0.000 0.458 7 K N 5.934 126.292 120.400 -0.070 0.000 2.253 7 K HA 0.329 4.654 4.320 0.008 0.000 0.277 7 K C -0.748 175.818 176.600 -0.058 0.000 1.053 7 K CA -0.559 55.694 56.287 -0.058 0.000 0.892 7 K CB 0.733 33.194 32.500 -0.064 0.000 1.102 7 K HN 0.466 nan 8.250 nan 0.000 0.469 8 D N 1.869 122.234 120.400 -0.057 0.000 2.718 8 D HA -0.204 4.441 4.640 0.008 0.000 0.242 8 D C -0.507 175.746 176.300 -0.078 0.000 1.123 8 D CA 0.651 54.608 54.000 -0.072 0.000 0.690 8 D CB -0.791 39.970 40.800 -0.066 0.000 1.059 8 D HN 0.527 nan 8.370 nan 0.000 0.429 9 L N 0.728 121.908 121.223 -0.071 0.000 2.462 9 L HA 0.025 4.370 4.340 0.008 0.000 0.272 9 L C 1.097 177.885 176.870 -0.135 0.000 1.166 9 L CA 0.531 55.326 54.840 -0.075 0.000 0.880 9 L CB 0.399 42.440 42.059 -0.030 0.000 1.142 9 L HN -0.004 nan 8.230 nan 0.000 0.473 10 E N 5.664 125.788 120.200 -0.127 0.000 2.301 10 E HA 0.430 4.785 4.350 0.008 0.000 0.275 10 E C -0.790 175.682 176.600 -0.213 0.000 1.030 10 E CA -0.286 55.995 56.400 -0.199 0.000 0.852 10 E CB 1.659 31.284 29.700 -0.125 0.000 1.060 10 E HN 0.541 nan 8.360 nan 0.000 0.401 11 M N 2.874 122.257 119.600 -0.362 0.000 2.255 11 M HA 0.298 4.783 4.480 0.008 0.000 0.275 11 M C -1.518 174.626 176.300 -0.261 0.000 1.050 11 M CA -0.534 54.601 55.300 -0.275 0.000 0.978 11 M CB 1.383 33.632 32.600 -0.585 0.000 1.761 11 M HN 0.374 nan 8.290 nan 0.000 0.479 12 F N 1.869 121.812 119.950 -0.011 0.000 2.404 12 F HA 0.856 5.388 4.527 0.009 0.000 0.339 12 F C 0.519 176.380 175.800 0.101 0.000 1.105 12 F CA -0.189 57.823 58.000 0.020 0.000 1.087 12 F CB 1.556 40.527 39.000 -0.049 0.000 1.143 12 F HN 0.650 nan 8.300 nan 0.000 0.491 13 A N 1.798 124.771 122.820 0.256 0.000 2.534 13 A HA 0.712 5.037 4.320 0.008 0.000 0.300 13 A C -1.824 175.601 177.584 -0.264 0.000 1.223 13 A CA -0.564 51.514 52.037 0.069 0.000 0.666 13 A CB 0.651 19.700 19.000 0.083 0.000 1.316 13 A HN 0.591 nan 8.150 nan 0.000 0.468 14 Y N 0.245 120.451 120.300 -0.156 0.000 2.672 14 Y HA 0.315 4.870 4.550 0.008 0.000 0.272 14 Y C 0.059 175.910 175.900 -0.082 0.000 1.055 14 Y CA -0.276 57.801 58.100 -0.039 0.000 1.151 14 Y CB -0.038 38.406 38.460 -0.026 0.000 1.190 14 Y HN 0.624 nan 8.280 nan 0.000 0.574 15 H N -0.253 118.959 119.070 0.236 0.000 2.525 15 H HA 0.696 5.257 4.556 0.009 0.000 0.339 15 H C 0.742 176.227 175.328 0.262 0.000 1.109 15 H CA 0.251 56.374 56.048 0.125 0.000 1.352 15 H CB 1.363 31.031 29.762 -0.157 0.000 1.461 15 H HN 0.483 nan 8.280 nan 0.000 0.533 16 G N 0.320 109.308 108.800 0.314 0.000 2.356 16 G HA2 0.066 4.031 3.960 0.008 0.000 0.300 16 G HA3 0.066 4.031 3.960 0.008 0.000 0.300 16 G C -0.691 174.340 174.900 0.218 0.000 1.331 16 G CA -0.824 44.447 45.100 0.285 0.000 0.905 16 G HN 0.349 nan 8.290 nan 0.000 0.587 17 L N -0.217 121.127 121.223 0.202 0.000 2.200 17 L HA 0.450 4.795 4.340 0.008 0.000 0.200 17 L C 1.407 178.315 176.870 0.063 0.000 1.072 17 L CA 0.659 55.534 54.840 0.057 0.000 0.787 17 L CB -0.987 41.016 42.059 -0.093 0.000 0.957 17 L HN 0.443 nan 8.230 nan 0.000 0.459 18 F N 2.641 122.642 119.950 0.084 0.000 2.608 18 F HA 0.057 4.588 4.527 0.008 0.000 0.380 18 F C -0.858 174.992 175.800 0.084 0.000 1.083 18 F CA -1.177 56.869 58.000 0.077 0.000 1.266 18 F CB -0.305 38.744 39.000 0.082 0.000 1.076 18 F HN 0.046 nan 8.300 nan 0.000 0.574 19 P HA -0.128 nan 4.420 nan 0.000 0.226 19 P C 0.994 178.405 177.300 0.185 0.000 1.153 19 P CA 1.216 64.418 63.100 0.171 0.000 0.777 19 P CB 0.030 31.799 31.700 0.114 0.000 0.794 20 S N 1.007 116.832 115.700 0.208 0.000 2.402 20 S HA -0.139 4.336 4.470 0.008 0.000 0.229 20 S C 1.820 176.523 174.600 0.171 0.000 1.021 20 S CA 1.080 59.374 58.200 0.157 0.000 0.974 20 S CB -0.844 62.423 63.200 0.112 0.000 0.800 20 S HN 0.385 nan 8.310 nan 0.000 0.484 21 E N 1.907 122.235 120.200 0.213 0.000 2.106 21 E HA -0.099 4.256 4.350 0.008 0.000 0.192 21 E C 1.730 178.485 176.600 0.258 0.000 0.984 21 E CA 0.802 57.333 56.400 0.218 0.000 0.806 21 E CB -0.206 29.644 29.700 0.251 0.000 0.750 21 E HN 0.522 nan 8.360 nan 0.000 0.458 22 K N 0.651 121.200 120.400 0.249 0.000 2.439 22 K HA -0.083 4.242 4.320 0.008 0.000 0.197 22 K C 1.751 178.527 176.600 0.293 0.000 1.041 22 K CA 0.790 57.235 56.287 0.265 0.000 0.970 22 K CB 0.176 32.779 32.500 0.173 0.000 0.773 22 K HN 0.010 nan 8.250 nan 0.000 0.479 23 E N 1.287 121.636 120.200 0.248 0.000 2.127 23 E HA 0.048 4.403 4.350 0.008 0.000 0.191 23 E C 1.735 178.513 176.600 0.296 0.000 0.964 23 E CA 0.610 57.135 56.400 0.208 0.000 0.832 23 E CB 0.091 29.876 29.700 0.142 0.000 0.790 23 E HN 0.138 nan 8.360 nan 0.000 0.465 24 L N -0.717 120.671 121.223 0.275 0.000 2.221 24 L HA 0.292 4.637 4.340 0.008 0.000 0.202 24 L C 1.245 178.220 176.870 0.175 0.000 1.074 24 L CA 0.352 55.331 54.840 0.232 0.000 0.795 24 L CB -0.344 41.808 42.059 0.155 0.000 0.960 24 L HN 0.357 nan 8.230 nan 0.000 0.458 25 G N 0.458 109.315 108.800 0.095 0.000 2.741 25 G HA2 -0.192 3.773 3.960 0.008 0.000 0.222 25 G HA3 -0.192 3.773 3.960 0.008 0.000 0.222 25 G C -0.710 174.171 174.900 -0.032 0.000 1.364 25 G CA 0.074 45.004 45.100 -0.283 0.000 0.866 25 G HN 0.513 nan 8.290 nan 0.000 0.555 26 Q N -1.933 117.844 119.800 -0.039 0.000 2.874 26 Q HA 0.605 4.949 4.340 0.008 0.000 0.303 26 Q C -1.103 174.559 176.000 -0.563 0.000 0.876 26 Q CA -1.010 54.742 55.803 -0.086 0.000 0.765 26 Q CB 1.008 29.667 28.738 -0.132 0.000 1.478 26 Q HN 0.756 nan 8.270 nan 0.000 0.434 27 K N 0.914 120.453 120.400 -1.435 0.000 2.205 27 K HA 0.503 4.828 4.320 0.008 0.000 0.279 27 K C -1.575 174.210 176.600 -1.359 0.000 1.027 27 K CA -0.225 55.043 56.287 -1.699 0.000 0.932 27 K CB 0.501 31.689 32.500 -2.186 0.000 1.032 27 K HN 0.444 nan 8.250 nan 0.000 0.466 28 F N 3.425 122.935 119.950 -0.733 0.000 2.561 28 F HA 0.474 5.005 4.527 0.008 0.000 0.321 28 F C -0.239 175.268 175.800 -0.487 0.000 1.065 28 F CA -1.027 56.706 58.000 -0.444 0.000 0.934 28 F CB 1.302 40.205 39.000 -0.161 0.000 1.215 28 F HN 0.268 nan 8.300 nan 0.000 0.471 29 I N 2.077 122.546 120.570 -0.169 0.000 2.509 29 I HA 0.556 4.731 4.170 0.008 0.000 0.293 29 I C -0.863 175.166 176.117 -0.147 0.000 1.020 29 I CA -0.666 60.516 61.300 -0.198 0.000 1.088 29 I CB 2.017 39.914 38.000 -0.170 0.000 1.267 29 I HN 0.221 nan 8.210 nan 0.000 0.430 30 V N 4.353 124.167 119.914 -0.168 0.000 2.715 30 V HA 0.717 4.842 4.120 0.008 0.000 0.310 30 V C -0.381 175.656 176.094 -0.095 0.000 1.054 30 V CA -0.451 61.762 62.300 -0.145 0.000 0.928 30 V CB 2.097 33.803 31.823 -0.195 0.000 1.007 30 V HN 0.749 nan 8.190 nan 0.000 0.437 31 S N 1.996 117.638 115.700 -0.095 0.000 2.575 31 S HA 0.864 5.339 4.470 0.008 0.000 0.278 31 S C -0.591 173.967 174.600 -0.070 0.000 1.139 31 S CA -0.309 57.856 58.200 -0.057 0.000 0.954 31 S CB 1.816 64.980 63.200 -0.060 0.000 1.054 31 S HN 1.159 nan 8.310 nan 0.000 0.483 32 A N 2.739 125.553 122.820 -0.011 0.000 2.515 32 A HA 0.906 5.231 4.320 0.008 0.000 0.296 32 A C -1.411 176.182 177.584 0.014 0.000 1.094 32 A CA -0.666 51.357 52.037 -0.022 0.000 0.718 32 A CB 0.990 19.992 19.000 0.004 0.000 1.307 32 A HN 0.748 nan 8.150 nan 0.000 0.408 33 I N 2.044 122.609 120.570 -0.008 0.000 2.411 33 I HA 0.288 4.463 4.170 0.008 0.000 0.284 33 I C -0.864 175.267 176.117 0.023 0.000 1.012 33 I CA -0.198 61.100 61.300 -0.002 0.000 1.119 33 I CB 1.382 39.364 38.000 -0.030 0.000 1.261 33 I HN 0.431 nan 8.210 nan 0.000 0.448 34 L N 5.461 126.718 121.223 0.057 0.000 2.275 34 L HA 0.501 4.846 4.340 0.008 0.000 0.288 34 L C -0.089 176.856 176.870 0.124 0.000 1.046 34 L CA -0.204 54.698 54.840 0.102 0.000 0.805 34 L CB 1.376 43.529 42.059 0.158 0.000 1.193 34 L HN 0.568 nan 8.230 nan 0.000 0.426 35 S N 2.987 118.783 115.700 0.161 0.000 2.503 35 S HA 0.843 5.318 4.470 0.008 0.000 0.301 35 S C -1.007 173.754 174.600 0.269 0.000 1.087 35 S CA -0.603 57.661 58.200 0.107 0.000 1.042 35 S CB 1.756 65.006 63.200 0.084 0.000 1.043 35 S HN 0.579 nan 8.310 nan 0.000 0.489 36 Y N -1.231 119.102 120.300 0.056 0.000 2.851 36 Y HA 0.488 5.043 4.550 0.008 0.000 0.359 36 Y C -1.812 174.117 175.900 0.049 0.000 1.231 36 Y CA -1.294 56.842 58.100 0.061 0.000 1.106 36 Y CB 0.349 38.850 38.460 0.069 0.000 1.409 36 Y HN 0.443 nan 8.280 nan 0.000 0.454 37 D N 1.859 122.409 120.400 0.250 0.000 2.365 37 D HA 0.257 4.902 4.640 0.008 0.000 0.237 37 D C 0.198 176.586 176.300 0.147 0.000 1.190 37 D CA -0.178 53.890 54.000 0.114 0.000 0.867 37 D CB 0.926 41.794 40.800 0.113 0.000 1.050 37 D HN 0.725 nan 8.370 nan 0.000 0.491 38 M N 2.156 121.758 119.600 0.002 0.000 2.618 38 M HA -0.049 4.436 4.480 0.008 0.000 0.240 38 M C 1.972 178.312 176.300 0.066 0.000 1.123 38 M CA 0.107 55.444 55.300 0.061 0.000 1.060 38 M CB 0.082 32.649 32.600 -0.056 0.000 1.535 38 M HN 0.290 nan 8.290 nan 0.000 0.507 39 T N 1.158 115.744 114.554 0.053 0.000 2.708 39 T HA -0.208 4.147 4.350 0.008 0.000 0.266 39 T C 1.785 176.515 174.700 0.050 0.000 1.037 39 T CA 1.941 64.065 62.100 0.040 0.000 1.146 39 T CB 0.048 68.936 68.868 0.032 0.000 0.865 39 T HN 0.395 nan 8.240 nan 0.000 0.435 40 K N 0.784 121.222 120.400 0.065 0.000 2.044 40 K HA 0.011 4.336 4.320 0.008 0.000 0.210 40 K C 2.359 178.993 176.600 0.057 0.000 1.049 40 K CA 1.736 58.058 56.287 0.058 0.000 0.927 40 K CB -0.862 31.676 32.500 0.063 0.000 0.713 40 K HN 0.365 nan 8.250 nan 0.000 0.443 41 A N 0.497 123.364 122.820 0.079 0.000 1.933 41 A HA -0.047 4.278 4.320 0.008 0.000 0.218 41 A C 2.356 179.970 177.584 0.050 0.000 1.175 41 A CA 1.895 53.975 52.037 0.071 0.000 0.628 41 A CB -0.971 18.095 19.000 0.110 0.000 0.814 41 A HN 0.508 nan 8.150 nan 0.000 0.444 42 A N -1.834 121.013 122.820 0.046 0.000 1.969 42 A HA -0.002 4.323 4.320 0.008 0.000 0.218 42 A C 2.238 179.836 177.584 0.023 0.000 1.169 42 A CA 2.180 54.235 52.037 0.030 0.000 0.635 42 A CB -0.651 18.364 19.000 0.024 0.000 0.810 42 A HN 0.401 nan 8.150 nan 0.000 0.445 43 T N -1.037 113.532 114.554 0.025 0.000 3.042 43 T HA 0.027 4.382 4.350 0.008 0.000 0.245 43 T C 0.880 175.591 174.700 0.018 0.000 1.029 43 T CA 0.945 63.057 62.100 0.020 0.000 1.120 43 T CB -0.058 68.823 68.868 0.022 0.000 0.917 43 T HN 0.396 nan 8.240 nan 0.000 0.467 44 D N 1.035 121.448 120.400 0.021 0.000 2.369 44 D HA 0.234 4.879 4.640 0.008 0.000 0.211 44 D C 0.535 176.844 176.300 0.015 0.000 1.077 44 D CA 0.021 54.032 54.000 0.018 0.000 0.842 44 D CB 0.279 41.091 40.800 0.019 0.000 0.947 44 D HN 0.211 nan 8.370 nan 0.000 0.509 45 L N 1.675 122.909 121.223 0.017 0.000 3.597 45 L HA -0.182 4.163 4.340 0.008 0.000 0.440 45 L C -0.253 176.625 176.870 0.013 0.000 1.277 45 L CA 0.382 55.230 54.840 0.014 0.000 0.852 45 L CB -1.464 40.600 42.059 0.009 0.000 1.708 45 L HN 0.118 nan 8.230 nan 0.000 0.885 46 D N 0.847 121.259 120.400 0.020 0.000 2.485 46 D HA 0.322 4.967 4.640 0.008 0.000 0.221 46 D C 1.173 177.482 176.300 0.016 0.000 1.112 46 D CA -0.400 53.610 54.000 0.017 0.000 0.911 46 D CB 0.742 41.556 40.800 0.024 0.000 1.019 46 D HN 0.313 nan 8.370 nan 0.000 0.516 47 L N 2.078 123.304 121.223 0.005 0.000 2.131 47 L HA -0.133 4.212 4.340 0.008 0.000 0.210 47 L C 2.076 178.944 176.870 -0.004 0.000 1.092 47 L CA 0.918 55.758 54.840 0.000 0.000 0.759 47 L CB -0.331 41.721 42.059 -0.012 0.000 0.903 47 L HN 0.336 nan 8.230 nan 0.000 0.435 48 T N -0.231 114.316 114.554 -0.010 0.000 2.995 48 T HA -0.005 4.349 4.350 0.008 0.000 0.269 48 T C 1.589 176.280 174.700 -0.016 0.000 1.091 48 T CA 1.038 63.125 62.100 -0.021 0.000 1.128 48 T CB -0.001 68.855 68.868 -0.020 0.000 0.891 48 T HN 0.409 nan 8.240 nan 0.000 0.492 49 A N 1.436 124.260 122.820 0.006 0.000 2.337 49 A HA 0.450 4.775 4.320 0.008 0.000 0.227 49 A C 1.108 178.717 177.584 0.041 0.000 1.259 49 A CA -0.291 51.755 52.037 0.015 0.000 0.870 49 A CB -0.101 18.929 19.000 0.050 0.000 0.927 49 A HN 0.456 nan 8.150 nan 0.000 0.497 50 S N -1.515 114.209 115.700 0.040 0.000 2.671 50 S HA 0.704 5.179 4.470 0.008 0.000 0.299 50 S C -0.586 174.045 174.600 0.052 0.000 1.116 50 S CA -0.684 57.570 58.200 0.089 0.000 0.912 50 S CB 1.503 64.788 63.200 0.143 0.000 1.130 50 S HN 0.160 nan 8.310 nan 0.000 0.501 51 V N 2.059 122.037 119.914 0.107 0.000 2.509 51 V HA 0.329 4.454 4.120 0.008 0.000 0.284 51 V C -0.076 176.075 176.094 0.095 0.000 1.047 51 V CA -0.502 61.872 62.300 0.123 0.000 0.952 51 V CB 0.631 32.514 31.823 0.099 0.000 0.988 51 V HN 0.998 nan 8.190 nan 0.000 0.469 52 H N 3.243 122.293 119.070 -0.033 0.000 2.668 52 H HA 0.282 4.843 4.556 0.008 0.000 0.303 52 H C 0.477 175.753 175.328 -0.086 0.000 1.074 52 H CA 0.119 56.066 56.048 -0.168 0.000 1.406 52 H CB 0.343 30.054 29.762 -0.084 0.000 1.442 52 H HN 0.659 nan 8.280 nan 0.000 0.482 53 Y N 2.536 122.694 120.300 -0.238 0.000 2.114 53 Y HA -0.189 4.365 4.550 0.008 0.000 0.284 53 Y C 2.600 178.322 175.900 -0.297 0.000 1.143 53 Y CA 0.265 58.198 58.100 -0.279 0.000 1.135 53 Y CB -0.234 38.067 38.460 -0.265 0.000 0.980 53 Y HN 0.826 nan 8.280 nan 0.000 0.499 54 G N 0.199 108.924 108.800 -0.125 0.000 2.547 54 G HA2 -0.312 3.653 3.960 0.008 0.000 0.221 54 G HA3 -0.312 3.653 3.960 0.008 0.000 0.221 54 G C 1.305 176.179 174.900 -0.043 0.000 1.140 54 G CA 1.600 46.624 45.100 -0.126 0.000 0.760 54 G HN 0.444 nan 8.290 nan 0.000 0.583 55 E N -0.482 119.776 120.200 0.098 0.000 2.122 55 E HA 0.165 4.520 4.350 0.008 0.000 0.190 55 E C 2.520 179.035 176.600 -0.142 0.000 0.977 55 E CA -0.203 56.237 56.400 0.067 0.000 0.820 55 E CB -0.143 29.667 29.700 0.183 0.000 0.770 55 E HN 0.303 nan 8.360 nan 0.000 0.462 56 L N 0.636 121.708 121.223 -0.253 0.000 1.997 56 L HA -0.307 4.038 4.340 0.008 0.000 0.216 56 L C 2.330 178.673 176.870 -0.878 0.000 1.074 56 L CA 1.399 55.791 54.840 -0.747 0.000 0.763 56 L CB -0.306 41.252 42.059 -0.834 0.000 0.890 56 L HN 0.382 nan 8.230 nan 0.000 0.434 57 C N -1.198 117.794 119.300 -0.513 0.000 2.457 57 C HA -0.152 4.313 4.460 0.008 0.000 0.278 57 C C 2.680 177.559 174.990 -0.185 0.000 1.309 57 C CA 0.586 59.419 59.018 -0.309 0.000 1.735 57 C CB -0.467 27.169 27.740 -0.173 0.000 1.992 57 C HN 0.539 nan 8.230 nan 0.000 0.493 58 Q N 0.492 120.183 119.800 -0.182 0.000 2.119 58 Q HA -0.141 4.204 4.340 0.008 0.000 0.201 58 Q C 2.374 178.255 176.000 -0.199 0.000 0.972 58 Q CA 1.645 57.369 55.803 -0.132 0.000 0.847 58 Q CB -0.177 28.508 28.738 -0.087 0.000 0.903 58 Q HN 0.644 nan 8.270 nan 0.000 0.433 59 Q N -1.409 118.173 119.800 -0.364 0.000 2.020 59 Q HA -0.149 4.196 4.340 0.008 0.000 0.198 59 Q C 1.796 177.405 176.000 -0.652 0.000 0.974 59 Q CA 1.165 56.561 55.803 -0.679 0.000 0.829 59 Q CB -0.362 27.755 28.738 -1.036 0.000 0.894 59 Q HN 0.476 nan 8.270 nan 0.000 0.433 60 W N 1.178 122.172 121.300 -0.510 0.000 2.318 60 W HA -0.166 4.498 4.660 0.007 0.000 0.313 60 W C 2.538 179.036 176.519 -0.035 0.000 1.221 60 W CA 1.569 58.800 57.345 -0.191 0.000 1.266 60 W CB -1.315 28.087 29.460 -0.096 0.000 1.150 60 W HN 0.188 nan 8.180 nan 0.000 0.496 61 T N -1.130 113.525 114.554 0.168 0.000 2.915 61 T HA -0.130 4.224 4.350 0.008 0.000 0.269 61 T C 1.720 176.513 174.700 0.156 0.000 1.071 61 T CA 2.262 64.442 62.100 0.135 0.000 1.132 61 T CB -0.191 68.707 68.868 0.050 0.000 0.878 61 T HN -0.001 nan 8.240 nan 0.000 0.479 62 T N 0.457 115.035 114.554 0.040 0.000 2.737 62 T HA -0.048 4.307 4.350 0.008 0.000 0.265 62 T C 1.416 176.258 174.700 0.237 0.000 1.038 62 T CA 1.065 63.212 62.100 0.078 0.000 1.144 62 T CB -0.304 68.545 68.868 -0.031 0.000 0.866 62 T HN 0.486 nan 8.240 nan 0.000 0.434 63 W N 0.630 122.061 121.300 0.219 0.000 2.402 63 W HA 0.206 4.871 4.660 0.008 0.000 0.286 63 W C 1.956 178.577 176.519 0.169 0.000 1.221 63 W CA -0.665 56.785 57.345 0.176 0.000 1.257 63 W CB -1.384 28.185 29.460 0.182 0.000 1.120 63 W HN 0.238 nan 8.180 nan 0.000 0.551 64 F N 1.319 121.450 119.950 0.302 0.000 2.186 64 F HA -0.195 4.337 4.527 0.008 0.000 0.299 64 F C 2.002 177.938 175.800 0.227 0.000 1.090 64 F CA 1.779 59.902 58.000 0.204 0.000 1.307 64 F CB -0.110 38.965 39.000 0.124 0.000 1.019 64 F HN -0.124 nan 8.300 nan 0.000 0.489 65 Q N -0.534 119.497 119.800 0.386 0.000 2.280 65 Q HA 0.000 4.345 4.340 0.008 0.000 0.201 65 Q C 1.352 177.468 176.000 0.193 0.000 0.890 65 Q CA 0.075 56.044 55.803 0.278 0.000 0.947 65 Q CB 0.028 28.934 28.738 0.279 0.000 1.081 65 Q HN 0.477 nan 8.270 nan 0.000 0.502 66 E N 1.150 121.469 120.200 0.199 0.000 2.267 66 E HA -0.117 4.238 4.350 0.008 0.000 0.197 66 E C 0.561 177.226 176.600 0.109 0.000 0.998 66 E CA 1.365 57.858 56.400 0.156 0.000 0.830 66 E CB 0.234 30.036 29.700 0.170 0.000 0.751 66 E HN 0.383 nan 8.360 nan 0.000 0.491 67 T N -3.960 110.658 114.554 0.107 0.000 2.749 67 T HA 0.342 4.697 4.350 0.008 0.000 0.310 67 T C -0.962 173.791 174.700 0.088 0.000 1.496 67 T CA -1.090 61.058 62.100 0.080 0.000 1.006 67 T CB 1.846 70.758 68.868 0.073 0.000 1.457 67 T HN -0.179 nan 8.240 nan 0.000 0.497 68 S N 1.894 117.641 115.700 0.078 0.000 2.520 68 S HA 0.484 4.959 4.470 0.008 0.000 0.324 68 S C -0.286 174.440 174.600 0.209 0.000 1.069 68 S CA -0.916 57.363 58.200 0.131 0.000 1.121 68 S CB 0.732 63.988 63.200 0.094 0.000 0.971 68 S HN 0.635 nan 8.310 nan 0.000 0.463 69 E N 2.048 122.474 120.200 0.376 0.000 2.374 69 E HA 0.161 4.516 4.350 0.008 0.000 0.260 69 E C 0.342 177.010 176.600 0.114 0.000 1.101 69 E CA -0.507 55.962 56.400 0.115 0.000 0.907 69 E CB 0.665 30.309 29.700 -0.094 0.000 1.014 69 E HN 0.429 nan 8.360 nan 0.000 0.427 70 D N 0.344 120.774 120.400 0.050 0.000 2.103 70 D HA 0.005 4.650 4.640 0.008 0.000 0.199 70 D C 0.550 176.881 176.300 0.053 0.000 0.978 70 D CA 1.036 55.072 54.000 0.060 0.000 0.829 70 D CB 0.253 41.068 40.800 0.026 0.000 0.981 70 D HN 0.240 nan 8.370 nan 0.000 0.464 71 L N 1.288 122.508 121.223 -0.004 0.000 2.334 71 L HA 0.386 4.731 4.340 0.008 0.000 0.276 71 L C 1.704 178.531 176.870 -0.072 0.000 1.014 71 L CA -0.674 54.161 54.840 -0.008 0.000 0.815 71 L CB 2.289 44.338 42.059 -0.018 0.000 1.268 71 L HN -0.133 nan 8.230 nan 0.000 0.428 72 I N -1.789 118.761 120.570 -0.033 0.000 2.394 72 I HA -0.156 4.019 4.170 0.008 0.000 0.251 72 I C 1.656 177.709 176.117 -0.107 0.000 1.136 72 I CA 1.054 62.287 61.300 -0.111 0.000 1.425 72 I CB -0.231 37.785 38.000 0.027 0.000 1.079 72 I HN 0.680 nan 8.210 nan 0.000 0.425 73 E N 1.589 121.764 120.200 -0.041 0.000 2.086 73 E HA -0.271 4.084 4.350 0.008 0.000 0.200 73 E C 2.352 178.932 176.600 -0.034 0.000 1.012 73 E CA 2.671 59.063 56.400 -0.014 0.000 0.812 73 E CB -0.626 29.070 29.700 -0.006 0.000 0.743 73 E HN 0.700 nan 8.360 nan 0.000 0.453 74 T N -0.478 114.025 114.554 -0.086 0.000 2.684 74 T HA -0.185 4.170 4.350 0.008 0.000 0.267 74 T C 1.969 176.598 174.700 -0.118 0.000 1.036 74 T CA 1.803 63.844 62.100 -0.098 0.000 1.148 74 T CB -0.519 68.281 68.868 -0.112 0.000 0.863 74 T HN 0.037 nan 8.240 nan 0.000 0.436 75 V N 2.072 121.824 119.914 -0.271 0.000 2.358 75 V HA 0.012 4.137 4.120 0.008 0.000 0.246 75 V C 3.269 179.235 176.094 -0.213 0.000 1.047 75 V CA 1.608 63.677 62.300 -0.386 0.000 1.035 75 V CB -1.535 29.762 31.823 -0.876 0.000 0.658 75 V HN 0.714 nan 8.190 nan 0.000 0.452 76 A N -0.770 121.966 122.820 -0.140 0.000 1.883 76 A HA -0.297 4.028 4.320 0.008 0.000 0.217 76 A C 2.173 179.730 177.584 -0.045 0.000 1.186 76 A CA 2.212 54.200 52.037 -0.081 0.000 0.624 76 A CB -0.886 18.088 19.000 -0.044 0.000 0.822 76 A HN 0.616 nan 8.150 nan 0.000 0.444 77 Y N 0.512 120.752 120.300 -0.099 0.000 2.165 77 Y HA -0.259 4.295 4.550 0.008 0.000 0.286 77 Y C 2.469 178.325 175.900 -0.072 0.000 1.155 77 Y CA 2.440 60.507 58.100 -0.055 0.000 1.164 77 Y CB -0.129 38.323 38.460 -0.012 0.000 0.978 77 Y HN 0.318 nan 8.280 nan 0.000 0.513 78 K N 0.298 120.767 120.400 0.115 0.000 2.020 78 K HA -0.224 4.101 4.320 0.008 0.000 0.212 78 K C 1.957 178.489 176.600 -0.113 0.000 1.050 78 K CA 2.117 58.404 56.287 0.001 0.000 0.929 78 K CB -0.502 31.972 32.500 -0.044 0.000 0.714 78 K HN 0.427 nan 8.250 nan 0.000 0.443 79 L N 0.748 121.913 121.223 -0.096 0.000 2.079 79 L HA -0.186 4.159 4.340 0.008 0.000 0.210 79 L C 2.507 179.260 176.870 -0.196 0.000 1.081 79 L CA 0.915 55.709 54.840 -0.078 0.000 0.752 79 L CB -0.569 41.317 42.059 -0.290 0.000 0.896 79 L HN 0.067 nan 8.230 nan 0.000 0.433 80 V N 0.268 119.992 119.914 -0.317 0.000 2.261 80 V HA -0.310 3.815 4.120 0.008 0.000 0.246 80 V C 2.544 178.328 176.094 -0.517 0.000 1.047 80 V CA 2.149 64.170 62.300 -0.465 0.000 1.015 80 V CB -0.471 31.050 31.823 -0.503 0.000 0.642 80 V HN 0.514 nan 8.190 nan 0.000 0.446 81 E N 0.129 120.071 120.200 -0.430 0.000 2.058 81 E HA -0.265 4.090 4.350 0.008 0.000 0.194 81 E C 2.416 178.922 176.600 -0.156 0.000 0.997 81 E CA 1.623 57.862 56.400 -0.268 0.000 0.801 81 E CB -0.126 29.620 29.700 0.078 0.000 0.746 81 E HN 0.467 nan 8.360 nan 0.000 0.450 82 R N -0.519 119.835 120.500 -0.243 0.000 2.115 82 R HA -0.040 4.305 4.340 0.008 0.000 0.226 82 R C 2.369 178.671 176.300 0.003 0.000 1.100 82 R CA 1.537 57.413 56.100 -0.372 0.000 0.980 82 R CB -0.155 29.376 30.300 -1.282 0.000 0.875 82 R HN 0.217 nan 8.270 nan 0.000 0.445 83 T N 0.686 115.324 114.554 0.140 0.000 2.777 83 T HA -0.099 4.256 4.350 0.008 0.000 0.266 83 T C 1.333 176.141 174.700 0.181 0.000 1.040 83 T CA 1.174 63.462 62.100 0.314 0.000 1.141 83 T CB -0.200 68.740 68.868 0.119 0.000 0.868 83 T HN 0.061 nan 8.240 nan 0.000 0.444 84 F N 1.522 121.449 119.950 -0.037 0.000 2.134 84 F HA 0.008 4.539 4.527 0.007 0.000 0.299 84 F C 2.458 178.319 175.800 0.103 0.000 1.097 84 F CA 0.817 58.776 58.000 -0.069 0.000 1.264 84 F CB -0.523 38.230 39.000 -0.412 0.000 1.001 84 F HN 0.196 nan 8.300 nan 0.000 0.479 85 E N -0.542 119.842 120.200 0.307 0.000 2.077 85 E HA -0.164 4.191 4.350 0.008 0.000 0.193 85 E C 2.133 178.862 176.600 0.216 0.000 0.989 85 E CA 1.646 58.205 56.400 0.266 0.000 0.800 85 E CB -0.134 29.676 29.700 0.183 0.000 0.746 85 E HN 0.194 nan 8.360 nan 0.000 0.452 86 S N -0.832 115.025 115.700 0.261 0.000 2.524 86 S HA 0.037 4.512 4.470 0.008 0.000 0.216 86 S C -0.337 174.181 174.600 -0.136 0.000 0.987 86 S CA 0.174 58.441 58.200 0.110 0.000 0.909 86 S CB 0.280 63.626 63.200 0.243 0.000 0.781 86 S HN 0.202 nan 8.310 nan 0.000 0.521 87 Y N 1.241 121.606 120.300 0.109 0.000 2.584 87 Y HA 0.333 4.888 4.550 0.008 0.000 0.358 87 Y C -2.137 173.786 175.900 0.039 0.000 1.028 87 Y CA -2.563 55.560 58.100 0.038 0.000 1.148 87 Y CB 0.722 39.184 38.460 0.003 0.000 1.126 87 Y HN 0.050 nan 8.280 nan 0.000 0.658 88 P HA -0.176 nan 4.420 nan 0.000 0.223 88 P C 1.607 178.948 177.300 0.068 0.000 1.144 88 P CA 1.115 64.284 63.100 0.115 0.000 0.783 88 P CB 0.697 32.445 31.700 0.081 0.000 0.771 89 L N -0.377 120.844 121.223 -0.005 0.000 2.021 89 L HA -0.127 4.218 4.340 0.008 0.000 0.215 89 L C 0.883 177.702 176.870 -0.085 0.000 1.074 89 L CA 1.124 55.888 54.840 -0.126 0.000 0.760 89 L CB -0.887 40.955 42.059 -0.362 0.000 0.889 89 L HN -0.167 nan 8.230 nan 0.000 0.433 90 V N 1.239 121.136 119.914 -0.029 0.000 2.509 90 V HA -0.136 3.989 4.120 0.008 0.000 0.297 90 V C 1.010 177.266 176.094 0.271 0.000 1.014 90 V CA 0.330 62.700 62.300 0.117 0.000 1.127 90 V CB 0.829 32.680 31.823 0.045 0.000 0.925 90 V HN 0.400 nan 8.190 nan 0.000 0.480 91 Q N 2.746 122.721 119.800 0.292 0.000 2.349 91 Q HA 0.206 4.551 4.340 0.008 0.000 0.209 91 Q C 0.719 176.929 176.000 0.350 0.000 0.920 91 Q CA 0.592 56.562 55.803 0.278 0.000 0.901 91 Q CB 0.785 29.644 28.738 0.202 0.000 1.021 91 Q HN 0.929 nan 8.270 nan 0.000 0.519 92 E N -0.327 120.070 120.200 0.327 0.000 2.331 92 E HA 0.486 4.841 4.350 0.008 0.000 0.275 92 E C -1.499 175.212 176.600 0.185 0.000 0.895 92 E CA -0.280 56.299 56.400 0.298 0.000 0.753 92 E CB 1.844 31.674 29.700 0.217 0.000 1.216 92 E HN -0.056 nan 8.360 nan 0.000 0.434 93 M N 3.168 122.861 119.600 0.155 0.000 2.724 93 M HA 0.528 5.013 4.480 0.008 0.000 0.310 93 M C -1.552 174.830 176.300 0.136 0.000 1.217 93 M CA -0.474 54.813 55.300 -0.021 0.000 0.894 93 M CB 1.634 34.045 32.600 -0.315 0.000 1.719 93 M HN 0.397 nan 8.290 nan 0.000 0.479 94 K N 2.727 123.141 120.400 0.024 0.000 2.616 94 K HA 0.449 4.774 4.320 0.008 0.000 0.255 94 K C -2.392 174.160 176.600 -0.081 0.000 0.995 94 K CA -0.686 55.605 56.287 0.007 0.000 0.860 94 K CB 1.291 33.742 32.500 -0.082 0.000 1.264 94 K HN 0.588 nan 8.250 nan 0.000 0.451 95 L N 4.002 125.157 121.223 -0.113 0.000 2.356 95 L HA 0.557 4.902 4.340 0.008 0.000 0.277 95 L C -1.190 175.603 176.870 -0.128 0.000 0.996 95 L CA -0.132 54.597 54.840 -0.184 0.000 0.822 95 L CB 1.549 43.422 42.059 -0.310 0.000 1.256 95 L HN 0.927 nan 8.230 nan 0.000 0.413 96 E N 5.435 125.566 120.200 -0.115 0.000 2.166 96 E HA 0.442 4.797 4.350 0.008 0.000 0.275 96 E C -1.822 174.740 176.600 -0.063 0.000 0.941 96 E CA -0.691 55.667 56.400 -0.070 0.000 0.784 96 E CB 2.016 31.682 29.700 -0.056 0.000 1.115 96 E HN 0.765 nan 8.360 nan 0.000 0.399 97 L N 4.793 126.004 121.223 -0.020 0.000 2.319 97 L HA 0.492 4.837 4.340 0.008 0.000 0.281 97 L C -1.088 175.820 176.870 0.062 0.000 1.005 97 L CA -0.653 54.205 54.840 0.029 0.000 0.828 97 L CB 0.970 43.069 42.059 0.068 0.000 1.227 97 L HN 0.563 nan 8.230 nan 0.000 0.415 98 K N 4.384 124.814 120.400 0.050 0.000 2.138 98 K HA 0.349 4.674 4.320 0.008 0.000 0.263 98 K C -0.698 175.923 176.600 0.036 0.000 0.965 98 K CA -0.647 55.654 56.287 0.022 0.000 0.868 98 K CB 1.967 34.442 32.500 -0.040 0.000 1.083 98 K HN 0.333 nan 8.250 nan 0.000 0.443 99 K N 4.422 124.818 120.400 -0.006 0.000 2.606 99 K HA 0.191 4.516 4.320 0.008 0.000 0.196 99 K C -1.987 174.514 176.600 -0.166 0.000 1.048 99 K CA -1.748 54.464 56.287 -0.125 0.000 1.017 99 K CB 0.780 33.298 32.500 0.030 0.000 1.413 99 K HN 0.304 nan 8.250 nan 0.000 0.568 100 P HA -0.063 nan 4.420 nan 0.000 0.237 100 P C -0.092 177.311 177.300 0.171 0.000 1.178 100 P CA 0.357 63.423 63.100 -0.055 0.000 0.766 100 P CB 0.159 31.827 31.700 -0.053 0.000 0.876 101 W N 0.490 121.662 121.300 -0.214 0.000 3.239 101 W HA 0.499 5.164 4.660 0.009 0.000 0.368 101 W C 0.504 176.935 176.519 -0.147 0.000 1.154 101 W CA -1.755 55.484 57.345 -0.177 0.000 1.860 101 W CB -1.257 28.088 29.460 -0.191 0.000 1.094 101 W HN -0.096 nan 8.180 nan 0.000 0.643 102 A N 3.643 126.503 122.820 0.068 0.000 2.608 102 A HA -0.026 4.299 4.320 0.008 0.000 0.246 102 A C -1.235 176.379 177.584 0.050 0.000 0.998 102 A CA -0.044 52.026 52.037 0.056 0.000 0.796 102 A CB -0.263 18.771 19.000 0.057 0.000 0.895 102 A HN 0.046 nan 8.150 nan 0.000 0.508 103 P HA 0.170 nan 4.420 nan 0.000 0.232 103 P C -0.306 177.072 177.300 0.130 0.000 1.738 103 P CA -0.029 63.089 63.100 0.029 0.000 0.948 103 P CB -0.474 31.164 31.700 -0.104 0.000 1.943 104 V N 1.283 121.262 119.914 0.108 0.000 2.881 104 V HA 0.036 4.161 4.120 0.008 0.000 0.303 104 V C 0.932 177.137 176.094 0.186 0.000 1.070 104 V CA 0.143 62.526 62.300 0.138 0.000 1.074 104 V CB 0.036 31.907 31.823 0.079 0.000 1.012 104 V HN 0.300 nan 8.190 nan 0.000 0.482 105 H N 2.969 122.035 119.070 -0.006 0.000 2.474 105 H HA 0.644 5.205 4.556 0.008 0.000 0.250 105 H C -0.502 174.819 175.328 -0.012 0.000 1.307 105 H CA 0.011 56.047 56.048 -0.019 0.000 1.058 105 H CB -0.024 29.724 29.762 -0.023 0.000 1.693 105 H HN 0.413 nan 8.280 nan 0.000 0.552 106 L N -0.725 120.527 121.223 0.049 0.000 2.341 106 L HA 0.481 4.826 4.340 0.008 0.000 0.254 106 L C -0.021 176.847 176.870 -0.003 0.000 1.040 106 L CA -1.102 53.754 54.840 0.026 0.000 0.837 106 L CB 2.118 44.200 42.059 0.038 0.000 1.425 106 L HN -0.015 nan 8.230 nan 0.000 0.414 107 S N 2.654 118.351 115.700 -0.005 0.000 2.474 107 S HA 0.682 5.157 4.470 0.008 0.000 0.276 107 S C -0.361 174.238 174.600 -0.002 0.000 1.227 107 S CA -0.491 57.702 58.200 -0.011 0.000 1.050 107 S CB 0.133 63.325 63.200 -0.013 0.000 0.939 107 S HN 0.458 nan 8.310 nan 0.000 0.490 108 L N 0.744 121.966 121.223 -0.001 0.000 2.828 108 L HA 0.680 5.025 4.340 0.008 0.000 0.264 108 L C 0.186 177.060 176.870 0.007 0.000 1.106 108 L CA -0.922 53.921 54.840 0.005 0.000 0.955 108 L CB 0.960 43.026 42.059 0.012 0.000 1.558 108 L HN 0.437 nan 8.230 nan 0.000 0.386 109 D N -0.748 119.656 120.400 0.007 0.000 2.414 109 D HA 0.208 4.853 4.640 0.008 0.000 0.237 109 D C 0.435 176.741 176.300 0.010 0.000 0.975 109 D CA 1.349 55.353 54.000 0.007 0.000 0.917 109 D CB 0.959 41.760 40.800 0.001 0.000 1.061 109 D HN 0.800 nan 8.370 nan 0.000 0.480 110 T N -1.665 112.893 114.554 0.007 0.000 2.749 110 T HA 0.491 4.846 4.350 0.008 0.000 0.310 110 T C -1.723 172.983 174.700 0.010 0.000 1.496 110 T CA -0.764 61.339 62.100 0.005 0.000 1.006 110 T CB 0.517 69.378 68.868 -0.012 0.000 1.457 110 T HN 0.157 nan 8.240 nan 0.000 0.497 111 C N 2.326 121.634 119.300 0.013 0.000 2.454 111 C HA 1.008 5.473 4.460 0.008 0.000 0.336 111 C C 0.042 175.048 174.990 0.026 0.000 1.189 111 C CA -0.436 58.597 59.018 0.025 0.000 1.877 111 C CB 0.930 28.694 27.740 0.040 0.000 2.348 111 C HN 1.030 nan 8.230 nan 0.000 0.508 112 S N 0.612 116.330 115.700 0.029 0.000 2.565 112 S HA 0.786 5.261 4.470 0.008 0.000 0.269 112 S C -1.791 172.827 174.600 0.031 0.000 1.153 112 S CA -0.550 57.667 58.200 0.029 0.000 0.835 112 S CB 1.181 64.385 63.200 0.008 0.000 1.122 112 S HN 0.645 nan 8.310 nan 0.000 0.462 113 V N 1.710 121.643 119.914 0.032 0.000 2.656 113 V HA 0.865 4.990 4.120 0.008 0.000 0.307 113 V C -0.479 175.625 176.094 0.016 0.000 1.051 113 V CA 0.087 62.405 62.300 0.030 0.000 0.893 113 V CB 2.068 33.914 31.823 0.037 0.000 0.999 113 V HN 1.192 nan 8.190 nan 0.000 0.426 114 T N 5.380 119.945 114.554 0.019 0.000 2.949 114 T HA 0.620 4.975 4.350 0.008 0.000 0.300 114 T C -1.057 173.662 174.700 0.033 0.000 0.988 114 T CA -0.455 61.648 62.100 0.005 0.000 0.993 114 T CB 0.837 69.696 68.868 -0.014 0.000 0.984 114 T HN 0.756 nan 8.240 nan 0.000 0.442 115 I N 3.023 123.609 120.570 0.027 0.000 2.412 115 I HA 0.848 5.023 4.170 0.008 0.000 0.296 115 I C -1.016 175.163 176.117 0.102 0.000 0.987 115 I CA -0.521 60.821 61.300 0.069 0.000 1.180 115 I CB 1.563 39.612 38.000 0.083 0.000 1.340 115 I HN 0.804 nan 8.210 nan 0.000 0.455 116 H N 5.658 124.734 119.070 0.011 0.000 2.744 116 H HA 0.725 5.284 4.556 0.005 0.000 0.339 116 H C -1.424 173.941 175.328 0.061 0.000 1.004 116 H CA -0.663 55.394 56.048 0.016 0.000 1.257 116 H CB 0.957 30.734 29.762 0.025 0.000 1.552 116 H HN 0.630 nan 8.280 nan 0.000 0.522 117 R N 3.714 124.173 120.500 -0.067 0.000 2.771 117 R HA 0.532 4.877 4.340 0.008 0.000 0.274 117 R C -0.991 175.349 176.300 0.067 0.000 0.987 117 R CA -0.883 55.205 56.100 -0.020 0.000 0.908 117 R CB 2.193 32.549 30.300 0.094 0.000 1.213 117 R HN 0.800 nan 8.270 nan 0.000 0.468 118 R N 1.084 121.605 120.500 0.035 0.000 2.564 118 R HA 0.318 4.663 4.340 0.008 0.000 0.284 118 R C -0.831 175.470 176.300 0.002 0.000 1.031 118 R CA -0.653 55.481 56.100 0.058 0.000 0.904 118 R CB 1.858 32.157 30.300 -0.003 0.000 1.199 118 R HN 0.440 nan 8.270 nan 0.000 0.443 119 K N 2.828 123.209 120.400 -0.032 0.000 2.448 119 K HA 0.017 4.342 4.320 0.008 0.000 0.278 119 K C -0.517 176.056 176.600 -0.045 0.000 1.009 119 K CA 0.587 56.821 56.287 -0.089 0.000 0.995 119 K CB 0.821 33.268 32.500 -0.087 0.000 0.917 119 K HN 0.484 nan 8.250 nan 0.000 0.481 120 Q N 1.468 121.225 119.800 -0.071 0.000 2.397 120 Q HA 0.317 4.662 4.340 0.008 0.000 0.275 120 Q C -1.023 174.916 176.000 -0.102 0.000 1.090 120 Q CA -0.945 54.823 55.803 -0.059 0.000 0.809 120 Q CB 2.630 31.342 28.738 -0.043 0.000 1.362 120 Q HN 0.381 nan 8.270 nan 0.000 0.431 121 R N 0.887 121.328 120.500 -0.099 0.000 2.340 121 R HA 0.703 5.048 4.340 0.008 0.000 0.300 121 R C -1.259 174.879 176.300 -0.270 0.000 1.069 121 R CA 0.091 56.070 56.100 -0.202 0.000 0.984 121 R CB 0.568 30.766 30.300 -0.170 0.000 1.003 121 R HN 0.701 nan 8.270 nan 0.000 0.459 122 A N 3.982 126.557 122.820 -0.410 0.000 2.515 122 A HA 0.693 5.018 4.320 0.008 0.000 0.296 122 A C -1.633 175.569 177.584 -0.638 0.000 1.094 122 A CA -0.673 51.150 52.037 -0.358 0.000 0.718 122 A CB 1.121 20.017 19.000 -0.173 0.000 1.307 122 A HN 0.601 nan 8.150 nan 0.000 0.408 123 F N 0.271 120.184 119.950 -0.062 0.000 2.520 123 F HA 0.698 5.227 4.527 0.004 0.000 0.322 123 F C -0.068 175.676 175.800 -0.094 0.000 1.103 123 F CA -0.452 57.499 58.000 -0.081 0.000 0.926 123 F CB 2.034 40.997 39.000 -0.061 0.000 1.154 123 F HN 0.321 nan 8.300 nan 0.000 0.453 124 I N 2.466 123.090 120.570 0.089 0.000 2.499 124 I HA 0.584 4.759 4.170 0.008 0.000 0.288 124 I C -0.658 175.449 176.117 -0.016 0.000 1.048 124 I CA -0.901 60.400 61.300 0.002 0.000 1.062 124 I CB 1.936 39.923 38.000 -0.021 0.000 1.238 124 I HN 0.693 nan 8.210 nan 0.000 0.426 125 A N 7.235 130.016 122.820 -0.066 0.000 2.290 125 A HA 0.811 5.136 4.320 0.008 0.000 0.310 125 A C -0.980 176.576 177.584 -0.048 0.000 1.202 125 A CA -0.311 51.675 52.037 -0.086 0.000 0.837 125 A CB 0.458 19.353 19.000 -0.175 0.000 1.139 125 A HN 0.539 nan 8.150 nan 0.000 0.509 126 L N 2.262 123.475 121.223 -0.016 0.000 2.313 126 L HA 0.707 5.052 4.340 0.008 0.000 0.283 126 L C 0.669 177.565 176.870 0.043 0.000 1.013 126 L CA 0.200 55.047 54.840 0.012 0.000 0.816 126 L CB 1.891 43.962 42.059 0.021 0.000 1.236 126 L HN 0.806 nan 8.230 nan 0.000 0.419 127 G N 0.422 109.258 108.800 0.061 0.000 2.519 127 G HA2 0.689 4.654 3.960 0.008 0.000 0.307 127 G HA3 0.689 4.654 3.960 0.008 0.000 0.307 127 G C -1.516 173.535 174.900 0.252 0.000 1.266 127 G CA -0.470 44.710 45.100 0.133 0.000 0.970 127 G HN 0.499 nan 8.290 nan 0.000 0.481 128 S N -0.204 115.717 115.700 0.368 0.000 2.546 128 S HA 0.589 5.064 4.470 0.008 0.000 0.274 128 S C -1.021 173.634 174.600 0.092 0.000 1.121 128 S CA -0.787 57.575 58.200 0.269 0.000 0.887 128 S CB 1.524 64.785 63.200 0.101 0.000 1.094 128 S HN 1.016 nan 8.310 nan 0.000 0.474 129 N N 3.590 122.120 118.700 -0.284 0.000 2.664 129 N HA 0.351 5.096 4.740 0.008 0.000 0.287 129 N C -0.817 174.502 175.510 -0.319 0.000 1.869 129 N CA -0.285 52.448 53.050 -0.527 0.000 0.832 129 N CB 0.247 37.966 38.487 -1.280 0.000 1.293 129 N HN 0.689 nan 8.380 nan 0.000 0.498 130 M N 0.192 119.691 119.600 -0.167 0.000 2.361 130 M HA 0.382 4.867 4.480 0.008 0.000 0.274 130 M C 0.025 176.285 176.300 -0.067 0.000 1.035 130 M CA 0.396 55.626 55.300 -0.115 0.000 0.907 130 M CB 1.009 33.545 32.600 -0.106 0.000 1.971 130 M HN 0.465 nan 8.290 nan 0.000 0.494 131 G N 3.143 111.909 108.800 -0.056 0.000 2.582 131 G HA2 -0.282 3.683 3.960 0.008 0.000 0.288 131 G HA3 -0.282 3.683 3.960 0.008 0.000 0.288 131 G C -0.472 174.406 174.900 -0.036 0.000 1.247 131 G CA 0.584 45.661 45.100 -0.039 0.000 0.972 131 G HN 0.875 nan 8.290 nan 0.000 0.557 132 D N 1.074 121.460 120.400 -0.024 0.000 2.508 132 D HA 0.355 5.000 4.640 0.008 0.000 0.224 132 D C 1.679 177.970 176.300 -0.014 0.000 1.171 132 D CA 0.126 54.114 54.000 -0.019 0.000 1.006 132 D CB 0.055 40.847 40.800 -0.013 0.000 1.073 132 D HN 0.492 nan 8.370 nan 0.000 0.513 133 K N 1.222 121.610 120.400 -0.020 0.000 1.998 133 K HA -0.292 4.033 4.320 0.008 0.000 0.228 133 K C 1.903 178.509 176.600 0.011 0.000 1.053 133 K CA 1.578 57.861 56.287 -0.008 0.000 0.988 133 K CB -0.061 32.430 32.500 -0.014 0.000 0.735 133 K HN 0.309 nan 8.250 nan 0.000 0.448 134 Q N -0.434 119.372 119.800 0.010 0.000 2.096 134 Q HA -0.368 3.977 4.340 0.008 0.000 0.218 134 Q C 2.174 178.179 176.000 0.009 0.000 1.069 134 Q CA 2.509 58.318 55.803 0.011 0.000 0.927 134 Q CB -1.185 27.555 28.738 0.004 0.000 1.064 134 Q HN 0.512 nan 8.270 nan 0.000 0.445 135 A N 0.940 123.761 122.820 0.002 0.000 1.869 135 A HA -0.313 4.012 4.320 0.008 0.000 0.218 135 A C 1.879 179.465 177.584 0.003 0.000 1.203 135 A CA 2.315 54.353 52.037 0.001 0.000 0.638 135 A CB -1.260 17.738 19.000 -0.004 0.000 0.831 135 A HN 0.697 nan 8.150 nan 0.000 0.450 136 N N -0.361 118.342 118.700 0.005 0.000 2.073 136 N HA -0.251 4.494 4.740 0.008 0.000 0.199 136 N C 1.509 177.028 175.510 0.014 0.000 1.023 136 N CA 1.548 54.604 53.050 0.010 0.000 0.880 136 N CB -0.416 38.081 38.487 0.018 0.000 1.052 136 N HN 0.303 nan 8.380 nan 0.000 0.449 137 L N 1.702 122.938 121.223 0.021 0.000 1.956 137 L HA -0.191 4.154 4.340 0.008 0.000 0.216 137 L C 2.276 179.151 176.870 0.010 0.000 1.073 137 L CA 1.712 56.565 54.840 0.022 0.000 0.762 137 L CB -0.866 41.211 42.059 0.030 0.000 0.889 137 L HN 0.132 nan 8.230 nan 0.000 0.433 138 K N -0.936 119.468 120.400 0.006 0.000 2.089 138 K HA -0.250 4.075 4.320 0.008 0.000 0.210 138 K C 2.086 178.682 176.600 -0.006 0.000 1.048 138 K CA 1.757 58.043 56.287 -0.001 0.000 0.926 138 K CB -0.109 32.389 32.500 -0.002 0.000 0.714 138 K HN 0.476 nan 8.250 nan 0.000 0.448 139 Q N -0.934 118.863 119.800 -0.004 0.000 2.297 139 Q HA -0.054 4.291 4.340 0.008 0.000 0.204 139 Q C 1.876 177.870 176.000 -0.010 0.000 0.962 139 Q CA 0.845 56.643 55.803 -0.008 0.000 0.879 139 Q CB 0.160 28.894 28.738 -0.006 0.000 0.947 139 Q HN 0.315 nan 8.270 nan 0.000 0.462 140 A N 1.599 124.415 122.820 -0.006 0.000 1.843 140 A HA -0.131 4.194 4.320 0.008 0.000 0.213 140 A C 2.054 179.628 177.584 -0.017 0.000 1.202 140 A CA 1.043 53.075 52.037 -0.009 0.000 0.607 140 A CB -0.841 18.158 19.000 -0.001 0.000 0.847 140 A HN 0.529 nan 8.150 nan 0.000 0.445 141 I N -1.919 118.642 120.570 -0.015 0.000 2.381 141 I HA -0.271 3.904 4.170 0.008 0.000 0.255 141 I C 1.115 177.214 176.117 -0.031 0.000 1.140 141 I CA 2.478 63.765 61.300 -0.023 0.000 1.404 141 I CB -0.574 37.414 38.000 -0.018 0.000 1.075 141 I HN 0.128 nan 8.210 nan 0.000 0.433 142 D N 1.336 121.721 120.400 -0.026 0.000 2.194 142 D HA -0.094 4.551 4.640 0.008 0.000 0.204 142 D C 2.084 178.363 176.300 -0.035 0.000 0.964 142 D CA 1.025 55.006 54.000 -0.031 0.000 0.846 142 D CB 0.034 40.819 40.800 -0.025 0.000 0.962 142 D HN 0.340 nan 8.370 nan 0.000 0.490 143 K N 0.247 120.628 120.400 -0.031 0.000 2.103 143 K HA -0.044 4.281 4.320 0.008 0.000 0.204 143 K C 1.861 178.435 176.600 -0.043 0.000 1.052 143 K CA 0.235 56.502 56.287 -0.033 0.000 0.945 143 K CB -0.250 32.234 32.500 -0.027 0.000 0.722 143 K HN -0.060 nan 8.250 nan 0.000 0.443 144 L N 1.162 122.358 121.223 -0.046 0.000 1.989 144 L HA -0.152 4.192 4.340 0.008 0.000 0.211 144 L C 2.255 179.083 176.870 -0.070 0.000 1.071 144 L CA 1.773 56.577 54.840 -0.059 0.000 0.749 144 L CB -0.643 41.384 42.059 -0.054 0.000 0.890 144 L HN 0.158 nan 8.230 nan 0.000 0.431 145 R N -1.209 119.250 120.500 -0.068 0.000 2.080 145 R HA -0.210 4.135 4.340 0.008 0.000 0.236 145 R C 2.175 178.428 176.300 -0.079 0.000 1.137 145 R CA 1.530 57.578 56.100 -0.086 0.000 0.943 145 R CB -0.436 29.814 30.300 -0.084 0.000 0.846 145 R HN 0.454 nan 8.270 nan 0.000 0.431 146 A N 1.505 124.289 122.820 -0.060 0.000 1.896 146 A HA -0.245 4.080 4.320 0.008 0.000 0.220 146 A C 1.889 179.446 177.584 -0.045 0.000 1.206 146 A CA 1.899 53.909 52.037 -0.046 0.000 0.647 146 A CB -0.632 18.346 19.000 -0.036 0.000 0.828 146 A HN 0.268 nan 8.150 nan 0.000 0.455 147 R N -0.671 119.795 120.500 -0.056 0.000 2.417 147 R HA -0.058 4.287 4.340 0.008 0.000 0.220 147 R C 1.534 177.781 176.300 -0.087 0.000 1.128 147 R CA 0.746 56.804 56.100 -0.070 0.000 1.048 147 R CB -1.849 28.393 30.300 -0.097 0.000 0.835 147 R HN 1.270 nan 8.270 nan 0.000 0.483 148 G N 1.103 109.862 108.800 -0.068 0.000 2.162 148 G HA2 -0.326 3.639 3.960 0.008 0.000 0.260 148 G HA3 -0.326 3.639 3.960 0.008 0.000 0.260 148 G C 0.264 175.138 174.900 -0.044 0.000 0.976 148 G CA 0.413 45.488 45.100 -0.040 0.000 0.655 148 G HN 0.495 nan 8.290 nan 0.000 0.533 149 I N -0.678 119.832 120.570 -0.100 0.000 2.519 149 I HA 0.716 4.891 4.170 0.008 0.000 0.287 149 I C 0.150 176.307 176.117 0.068 0.000 1.047 149 I CA -1.483 59.774 61.300 -0.072 0.000 1.381 149 I CB 0.577 38.483 38.000 -0.156 0.000 1.417 149 I HN 0.103 nan 8.210 nan 0.000 0.540 150 H N 6.093 125.092 119.070 -0.119 0.000 2.527 150 H HA 0.525 5.087 4.556 0.010 0.000 0.321 150 H C -0.677 174.603 175.328 -0.079 0.000 1.087 150 H CA -0.557 55.446 56.048 -0.076 0.000 1.337 150 H CB 1.009 30.738 29.762 -0.054 0.000 1.440 150 H HN 0.557 nan 8.280 nan 0.000 0.490 151 I N 4.191 124.760 120.570 -0.003 0.000 2.337 151 I HA -0.027 4.148 4.170 0.008 0.000 0.291 151 I C 1.049 177.166 176.117 0.001 0.000 1.046 151 I CA 0.430 61.720 61.300 -0.017 0.000 1.324 151 I CB 0.561 38.543 38.000 -0.031 0.000 1.409 151 I HN 0.585 nan 8.210 nan 0.000 0.494 152 L N 4.468 125.686 121.223 -0.008 0.000 2.202 152 L HA 0.160 4.505 4.340 0.008 0.000 0.205 152 L C 0.473 177.347 176.870 0.006 0.000 1.083 152 L CA 0.681 55.521 54.840 -0.000 0.000 0.790 152 L CB -0.028 42.012 42.059 -0.030 0.000 0.942 152 L HN 0.469 nan 8.230 nan 0.000 0.452 153 K N 0.700 121.104 120.400 0.006 0.000 2.582 153 K HA 0.196 4.521 4.320 0.008 0.000 0.259 153 K C -1.529 175.086 176.600 0.024 0.000 0.973 153 K CA -0.257 56.043 56.287 0.023 0.000 0.880 153 K CB 1.249 33.777 32.500 0.045 0.000 1.310 153 K HN 0.121 nan 8.250 nan 0.000 0.443 154 E N 1.738 121.948 120.200 0.016 0.000 2.222 154 E HA 0.560 4.915 4.350 0.008 0.000 0.267 154 E C -0.570 176.037 176.600 0.012 0.000 0.884 154 E CA -1.037 55.372 56.400 0.016 0.000 0.764 154 E CB 1.537 31.242 29.700 0.007 0.000 1.169 154 E HN 0.499 nan 8.360 nan 0.000 0.413 155 S N 2.129 117.834 115.700 0.010 0.000 2.600 155 S HA 0.179 4.654 4.470 0.008 0.000 0.265 155 S C 0.525 175.125 174.600 0.001 0.000 1.325 155 S CA -0.530 57.668 58.200 -0.004 0.000 1.002 155 S CB 0.711 63.900 63.200 -0.019 0.000 0.921 155 S HN 0.657 nan 8.310 nan 0.000 0.554 156 S N 0.705 116.403 115.700 -0.002 0.000 2.584 156 S HA 0.353 4.828 4.470 0.008 0.000 0.270 156 S C 0.188 174.797 174.600 0.015 0.000 1.346 156 S CA -0.607 57.596 58.200 0.006 0.000 1.018 156 S CB 0.648 63.851 63.200 0.006 0.000 0.899 156 S HN 1.355 nan 8.310 nan 0.000 0.542 157 V N 1.895 121.822 119.914 0.022 0.000 2.607 157 V HA 0.491 4.616 4.120 0.008 0.000 0.289 157 V C -0.959 175.160 176.094 0.043 0.000 1.053 157 V CA -0.879 61.441 62.300 0.034 0.000 0.996 157 V CB 0.727 32.569 31.823 0.032 0.000 0.995 157 V HN 0.752 nan 8.190 nan 0.000 0.476 158 L N 7.670 128.930 121.223 0.063 0.000 2.321 158 L HA 0.654 4.999 4.340 0.008 0.000 0.272 158 L C 0.748 177.656 176.870 0.065 0.000 1.050 158 L CA 0.376 55.258 54.840 0.069 0.000 0.893 158 L CB 0.164 42.286 42.059 0.104 0.000 1.272 158 L HN 0.883 nan 8.230 nan 0.000 0.435 171 F N 1.917 121.820 119.950 -0.079 0.000 2.403 171 F HA 0.697 5.230 4.527 0.010 0.000 0.320 171 F C 1.064 176.833 175.800 -0.051 0.000 1.176 171 F CA 0.337 58.296 58.000 -0.069 0.000 1.206 171 F CB 0.765 39.704 39.000 -0.103 0.000 1.235 171 F HN 0.735 nan 8.300 nan 0.000 0.565 172 A N 2.357 125.320 122.820 0.238 0.000 2.365 172 A HA 0.706 5.031 4.320 0.008 0.000 0.318 172 A C -1.034 176.653 177.584 0.171 0.000 1.091 172 A CA -0.710 51.414 52.037 0.145 0.000 0.763 172 A CB 0.993 20.045 19.000 0.087 0.000 1.248 172 A HN 0.722 nan 8.150 nan 0.000 0.442 173 N N 0.838 119.617 118.700 0.132 0.000 2.277 173 N HA 0.545 5.290 4.740 0.008 0.000 0.286 173 N C -1.440 174.126 175.510 0.094 0.000 1.140 173 N CA -0.354 52.780 53.050 0.140 0.000 0.799 173 N CB 2.315 40.949 38.487 0.245 0.000 1.596 173 N HN 0.774 nan 8.380 nan 0.000 0.473 174 Q N 0.538 120.375 119.800 0.062 0.000 2.479 174 Q HA 0.486 4.831 4.340 0.008 0.000 0.276 174 Q C -2.023 173.979 176.000 0.003 0.000 0.989 174 Q CA -0.708 55.112 55.803 0.029 0.000 0.864 174 Q CB 2.944 31.699 28.738 0.027 0.000 1.444 174 Q HN 0.413 nan 8.270 nan 0.000 0.388 175 V N 2.200 122.109 119.914 -0.009 0.000 2.735 175 V HA 0.833 4.958 4.120 0.008 0.000 0.310 175 V C -1.577 174.537 176.094 0.035 0.000 1.061 175 V CA -0.295 62.001 62.300 -0.006 0.000 0.913 175 V CB 2.011 33.805 31.823 -0.048 0.000 1.005 175 V HN 0.573 nan 8.190 nan 0.000 0.428 176 V N 4.922 124.870 119.914 0.058 0.000 2.715 176 V HA 0.584 4.709 4.120 0.008 0.000 0.310 176 V C -0.211 175.937 176.094 0.091 0.000 1.054 176 V CA -0.629 61.706 62.300 0.058 0.000 0.928 176 V CB 1.838 33.666 31.823 0.009 0.000 1.007 176 V HN 1.011 nan 8.190 nan 0.000 0.437 177 E N 2.062 122.286 120.200 0.040 0.000 2.166 177 E HA 0.678 5.033 4.350 0.008 0.000 0.275 177 E C -1.129 175.357 176.600 -0.189 0.000 0.941 177 E CA -0.420 55.874 56.400 -0.176 0.000 0.784 177 E CB 1.949 31.612 29.700 -0.061 0.000 1.115 177 E HN 0.663 nan 8.360 nan 0.000 0.399 178 V N 0.507 120.256 119.914 -0.275 0.000 3.160 178 V HA 0.600 4.725 4.120 0.008 0.000 0.310 178 V C -0.831 175.157 176.094 -0.178 0.000 1.181 178 V CA -0.974 61.230 62.300 -0.162 0.000 1.047 178 V CB 1.908 33.656 31.823 -0.126 0.000 1.068 178 V HN 0.743 nan 8.190 nan 0.000 0.441 179 E N 0.420 120.556 120.200 -0.107 0.000 2.165 179 E HA 0.639 4.994 4.350 0.008 0.000 0.266 179 E C -1.200 175.299 176.600 -0.169 0.000 0.889 179 E CA -0.292 56.023 56.400 -0.141 0.000 0.756 179 E CB 1.802 31.413 29.700 -0.149 0.000 1.131 179 E HN 0.997 nan 8.360 nan 0.000 0.411 180 T N 3.009 117.449 114.554 -0.191 0.000 2.909 180 T HA 0.277 4.632 4.350 0.008 0.000 0.299 180 T C -0.459 174.122 174.700 -0.199 0.000 1.073 180 T CA -0.661 61.283 62.100 -0.261 0.000 0.999 180 T CB 0.462 69.148 68.868 -0.302 0.000 1.098 180 T HN 0.653 nan 8.240 nan 0.000 0.477 181 W N 5.325 126.419 121.300 -0.344 0.000 3.256 181 W HA 0.447 5.109 4.660 0.005 0.000 0.269 181 W C -0.577 175.821 176.519 -0.201 0.000 1.310 181 W CA -0.447 56.670 57.345 -0.380 0.000 1.673 181 W CB -0.683 28.317 29.460 -0.767 0.000 1.115 181 W HN 0.357 nan 8.180 nan 0.000 0.686 182 L N 4.653 125.681 121.223 -0.326 0.000 2.367 182 L HA 0.273 4.618 4.340 0.008 0.000 0.275 182 L C -1.338 175.503 176.870 -0.047 0.000 1.129 182 L CA -2.066 52.669 54.840 -0.175 0.000 0.839 182 L CB 0.156 42.051 42.059 -0.273 0.000 1.133 182 L HN -0.285 nan 8.230 nan 0.000 0.453 183 P HA -0.001 nan 4.420 nan 0.000 0.271 183 P C 0.239 177.534 177.300 -0.007 0.000 1.233 183 P CA -0.238 62.869 63.100 0.013 0.000 0.789 183 P CB 0.801 32.522 31.700 0.036 0.000 0.951 184 A N 1.376 124.194 122.820 -0.003 0.000 1.892 184 A HA -0.287 4.038 4.320 0.008 0.000 0.218 184 A C 2.313 179.891 177.584 -0.011 0.000 1.188 184 A CA 2.510 54.542 52.037 -0.007 0.000 0.631 184 A CB -1.625 17.380 19.000 0.007 0.000 0.822 184 A HN 0.581 nan 8.150 nan 0.000 0.447 185 Q N 0.018 119.815 119.800 -0.004 0.000 2.181 185 Q HA -0.188 4.157 4.340 0.008 0.000 0.205 185 Q C 1.238 177.230 176.000 -0.013 0.000 0.980 185 Q CA 2.266 58.063 55.803 -0.009 0.000 0.862 185 Q CB -0.312 28.425 28.738 -0.003 0.000 0.905 185 Q HN 0.695 nan 8.270 nan 0.000 0.429 186 D N -0.732 119.662 120.400 -0.010 0.000 2.183 186 D HA -0.083 4.562 4.640 0.008 0.000 0.205 186 D C 1.762 178.036 176.300 -0.042 0.000 0.962 186 D CA 0.512 54.502 54.000 -0.015 0.000 0.849 186 D CB -0.091 40.717 40.800 0.012 0.000 0.978 186 D HN 0.260 nan 8.370 nan 0.000 0.488 187 L N 1.409 122.598 121.223 -0.056 0.000 2.043 187 L HA -0.159 4.186 4.340 0.008 0.000 0.212 187 L C 2.146 178.984 176.870 -0.054 0.000 1.075 187 L CA 1.375 56.170 54.840 -0.075 0.000 0.752 187 L CB -0.807 41.204 42.059 -0.080 0.000 0.891 187 L HN 0.003 nan 8.230 nan 0.000 0.432 188 L N -0.389 120.812 121.223 -0.037 0.000 2.027 188 L HA -0.183 4.162 4.340 0.008 0.000 0.206 188 L C 2.353 179.205 176.870 -0.030 0.000 1.074 188 L CA 1.798 56.620 54.840 -0.029 0.000 0.745 188 L CB -0.797 41.249 42.059 -0.023 0.000 0.898 188 L HN 0.384 nan 8.230 nan 0.000 0.433 189 E N -0.951 119.231 120.200 -0.030 0.000 2.160 189 E HA -0.227 4.128 4.350 0.008 0.000 0.195 189 E C 1.975 178.554 176.600 -0.035 0.000 0.991 189 E CA 1.695 58.078 56.400 -0.030 0.000 0.810 189 E CB -0.193 29.490 29.700 -0.028 0.000 0.742 189 E HN 0.766 nan 8.360 nan 0.000 0.466 190 T N -1.204 113.323 114.554 -0.045 0.000 3.043 190 T HA -0.014 4.341 4.350 0.008 0.000 0.263 190 T C 1.756 176.429 174.700 -0.045 0.000 1.094 190 T CA 0.034 62.104 62.100 -0.050 0.000 1.127 190 T CB 0.008 68.834 68.868 -0.071 0.000 0.905 190 T HN -0.074 nan 8.240 nan 0.000 0.490 191 L N 1.325 122.523 121.223 -0.042 0.000 1.989 191 L HA 0.139 4.484 4.340 0.008 0.000 0.211 191 L C 2.605 179.463 176.870 -0.021 0.000 1.071 191 L CA 1.536 56.357 54.840 -0.032 0.000 0.749 191 L CB -1.154 40.889 42.059 -0.026 0.000 0.890 191 L HN 0.335 nan 8.230 nan 0.000 0.431 192 L N -1.288 119.924 121.223 -0.018 0.000 2.079 192 L HA -0.223 4.122 4.340 0.008 0.000 0.210 192 L C 2.653 179.514 176.870 -0.014 0.000 1.081 192 L CA 1.146 55.978 54.840 -0.012 0.000 0.752 192 L CB -0.944 41.108 42.059 -0.012 0.000 0.896 192 L HN 0.290 nan 8.230 nan 0.000 0.433 193 A N 0.719 123.526 122.820 -0.021 0.000 1.892 193 A HA -0.230 4.095 4.320 0.008 0.000 0.218 193 A C 2.227 179.800 177.584 -0.019 0.000 1.188 193 A CA 1.918 53.942 52.037 -0.022 0.000 0.631 193 A CB -0.728 18.255 19.000 -0.028 0.000 0.822 193 A HN 0.354 nan 8.150 nan 0.000 0.447 194 I N -0.887 119.670 120.570 -0.021 0.000 2.113 194 I HA -0.290 3.885 4.170 0.008 0.000 0.238 194 I C 2.460 178.572 176.117 -0.009 0.000 1.070 194 I CA 1.750 63.039 61.300 -0.018 0.000 1.332 194 I CB -0.770 37.217 38.000 -0.022 0.000 1.044 194 I HN 0.443 nan 8.210 nan 0.000 0.402 195 E N 0.583 120.781 120.200 -0.005 0.000 2.181 195 E HA -0.333 4.022 4.350 0.008 0.000 0.225 195 E C 2.281 178.882 176.600 0.001 0.000 1.073 195 E CA 2.395 58.797 56.400 0.003 0.000 0.916 195 E CB -0.249 29.456 29.700 0.007 0.000 0.793 195 E HN 0.386 nan 8.360 nan 0.000 0.472 196 S N 0.486 116.184 115.700 -0.003 0.000 2.355 196 S HA -0.153 4.322 4.470 0.008 0.000 0.222 196 S C 1.384 175.981 174.600 -0.006 0.000 1.031 196 S CA 1.318 59.515 58.200 -0.004 0.000 0.993 196 S CB -0.251 62.945 63.200 -0.008 0.000 0.859 196 S HN 0.383 nan 8.310 nan 0.000 0.453 197 E N 0.965 121.160 120.200 -0.009 0.000 2.405 197 E HA 0.023 4.378 4.350 0.008 0.000 0.194 197 E C 0.447 177.042 176.600 -0.008 0.000 1.149 197 E CA 0.332 56.726 56.400 -0.010 0.000 0.933 197 E CB -0.275 29.417 29.700 -0.013 0.000 1.028 197 E HN 0.445 nan 8.360 nan 0.000 0.487 198 L N -0.273 120.947 121.223 -0.005 0.000 3.410 198 L HA 0.273 4.618 4.340 0.008 0.000 0.309 198 L C 0.850 177.719 176.870 -0.001 0.000 1.254 198 L CA 0.031 54.869 54.840 -0.003 0.000 1.048 198 L CB 0.854 42.913 42.059 0.000 0.000 1.442 198 L HN 0.368 nan 8.230 nan 0.000 0.615 199 G N 2.376 111.175 108.800 -0.002 0.000 2.176 199 G HA2 -0.327 3.638 3.960 0.008 0.000 0.252 199 G HA3 -0.327 3.638 3.960 0.008 0.000 0.252 199 G C 0.396 175.299 174.900 0.004 0.000 1.024 199 G CA 0.753 45.853 45.100 -0.001 0.000 0.755 199 G HN 0.701 nan 8.290 nan 0.000 0.507 211 I N -1.644 118.959 120.570 0.055 0.000 2.982 211 I HA 0.796 4.971 4.170 0.008 0.000 0.312 211 I C -1.105 175.061 176.117 0.081 0.000 1.041 211 I CA -0.747 60.595 61.300 0.070 0.000 1.053 211 I CB 1.323 39.348 38.000 0.041 0.000 1.248 211 I HN 0.161 nan 8.210 nan 0.000 0.471 212 D N 1.965 122.409 120.400 0.073 0.000 2.333 212 D HA 0.453 5.098 4.640 0.008 0.000 0.225 212 D C -1.683 174.632 176.300 0.025 0.000 1.345 212 D CA -0.096 53.941 54.000 0.062 0.000 0.971 212 D CB 0.798 41.657 40.800 0.100 0.000 1.451 212 D HN 0.584 nan 8.370 nan 0.000 0.561 213 L N 2.499 123.730 121.223 0.013 0.000 2.329 213 L HA 0.603 4.948 4.340 0.008 0.000 0.279 213 L C -0.517 176.347 176.870 -0.010 0.000 1.014 213 L CA -0.788 54.050 54.840 -0.004 0.000 0.814 213 L CB 1.790 43.846 42.059 -0.005 0.000 1.257 213 L HN 0.236 nan 8.230 nan 0.000 0.424 214 D N 3.579 123.959 120.400 -0.033 0.000 2.757 214 D HA 0.330 4.975 4.640 0.008 0.000 0.249 214 D C -0.581 175.698 176.300 -0.036 0.000 1.168 214 D CA -0.354 53.629 54.000 -0.027 0.000 0.870 214 D CB 3.116 43.852 40.800 -0.107 0.000 1.411 214 D HN 0.273 nan 8.370 nan 0.000 0.525 215 L N 3.335 124.559 121.223 0.002 0.000 2.360 215 L HA 0.191 4.536 4.340 0.008 0.000 0.276 215 L C 1.068 177.913 176.870 -0.041 0.000 1.121 215 L CA -0.092 54.739 54.840 -0.014 0.000 0.845 215 L CB 0.861 42.919 42.059 -0.001 0.000 1.143 215 L HN 0.354 nan 8.230 nan 0.000 0.452 216 L N 4.856 126.011 121.223 -0.114 0.000 2.276 216 L HA 0.222 4.567 4.340 0.008 0.000 0.194 216 L C -0.206 176.358 176.870 -0.510 0.000 1.099 216 L CA 0.607 55.227 54.840 -0.366 0.000 0.800 216 L CB 0.109 41.906 42.059 -0.437 0.000 0.994 216 L HN 0.392 nan 8.230 nan 0.000 0.475 217 F N -1.397 118.604 119.950 0.085 0.000 2.613 217 F HA 0.523 5.055 4.527 0.008 0.000 0.314 217 F C -0.555 175.275 175.800 0.050 0.000 1.075 217 F CA -0.983 57.074 58.000 0.094 0.000 0.945 217 F CB 2.300 41.396 39.000 0.160 0.000 1.310 217 F HN -0.442 nan 8.300 nan 0.000 0.467 218 V N 2.311 122.383 119.914 0.264 0.000 2.398 218 V HA 0.464 4.589 4.120 0.008 0.000 0.282 218 V C -0.120 176.064 176.094 0.151 0.000 1.014 218 V CA -0.201 62.171 62.300 0.121 0.000 0.838 218 V CB 0.354 32.203 31.823 0.044 0.000 1.018 218 V HN 0.958 nan 8.190 nan 0.000 0.432 219 E N 2.761 123.057 120.200 0.160 0.000 3.500 219 E HA -0.320 4.035 4.350 0.008 0.000 0.337 219 E C 0.427 177.190 176.600 0.272 0.000 1.533 219 E CA 1.638 58.177 56.400 0.233 0.000 1.949 219 E CB -0.641 29.134 29.700 0.124 0.000 1.853 219 E HN 0.828 nan 8.360 nan 0.000 0.459 220 D N 0.893 121.379 120.400 0.142 0.000 2.263 220 D HA -0.072 4.573 4.640 0.008 0.000 0.208 220 D C 0.330 176.676 176.300 0.077 0.000 0.971 220 D CA 1.030 55.065 54.000 0.059 0.000 0.867 220 D CB 0.048 40.869 40.800 0.035 0.000 0.929 220 D HN 0.171 nan 8.370 nan 0.000 0.492 221 Q N 0.073 119.939 119.800 0.109 0.000 2.394 221 Q HA 0.340 4.685 4.340 0.008 0.000 0.248 221 Q C 0.224 176.282 176.000 0.098 0.000 0.992 221 Q CA 0.049 55.905 55.803 0.090 0.000 0.888 221 Q CB 2.055 30.844 28.738 0.085 0.000 1.257 221 Q HN 0.241 nan 8.270 nan 0.000 0.462 222 I N 1.892 122.509 120.570 0.078 0.000 2.500 222 I HA 0.420 4.595 4.170 0.008 0.000 0.286 222 I C -1.844 174.322 176.117 0.082 0.000 1.063 222 I CA -0.649 60.701 61.300 0.084 0.000 1.062 222 I CB 0.756 38.801 38.000 0.075 0.000 1.223 222 I HN 0.513 nan 8.210 nan 0.000 0.435 223 L N 6.778 128.053 121.223 0.087 0.000 2.319 223 L HA 0.519 4.864 4.340 0.008 0.000 0.267 223 L C -1.490 175.471 176.870 0.150 0.000 1.011 223 L CA -1.023 53.874 54.840 0.095 0.000 0.818 223 L CB 2.278 44.370 42.059 0.055 0.000 1.316 223 L HN 0.615 nan 8.230 nan 0.000 0.432 224 Y N 1.739 122.037 120.300 -0.004 0.000 2.535 224 Y HA 0.390 4.944 4.550 0.007 0.000 0.341 224 Y C -0.244 175.649 175.900 -0.011 0.000 1.041 224 Y CA -0.539 57.552 58.100 -0.015 0.000 1.307 224 Y CB 1.139 39.590 38.460 -0.015 0.000 1.095 224 Y HN 0.675 nan 8.280 nan 0.000 0.534 225 T N -0.528 113.879 114.554 -0.244 0.000 2.883 225 T HA 0.283 4.638 4.350 0.008 0.000 0.284 225 T C 0.670 175.192 174.700 -0.297 0.000 1.041 225 T CA -0.592 61.388 62.100 -0.200 0.000 1.007 225 T CB 1.400 70.215 68.868 -0.088 0.000 1.220 225 T HN 0.329 nan 8.240 nan 0.000 0.552 226 D N 0.350 120.640 120.400 -0.182 0.000 2.190 226 D HA -0.098 4.547 4.640 0.008 0.000 0.200 226 D C 0.940 177.152 176.300 -0.146 0.000 0.992 226 D CA 1.477 55.380 54.000 -0.162 0.000 0.854 226 D CB 0.006 40.752 40.800 -0.090 0.000 0.936 226 D HN 0.560 nan 8.370 nan 0.000 0.462 227 D N -0.995 119.334 120.400 -0.120 0.000 2.423 227 D HA 0.112 4.757 4.640 0.008 0.000 0.208 227 D C 0.024 176.268 176.300 -0.093 0.000 1.068 227 D CA -0.115 53.833 54.000 -0.088 0.000 0.860 227 D CB 1.105 41.870 40.800 -0.059 0.000 0.992 227 D HN 0.077 nan 8.370 nan 0.000 0.504 228 L N 1.070 122.221 121.223 -0.119 0.000 2.505 228 L HA 0.432 4.777 4.340 0.008 0.000 0.266 228 L C -1.776 175.017 176.870 -0.128 0.000 0.954 228 L CA -0.565 54.217 54.840 -0.096 0.000 0.852 228 L CB 1.829 43.855 42.059 -0.055 0.000 1.282 228 L HN -0.205 nan 8.230 nan 0.000 0.403 229 I N 6.147 126.642 120.570 -0.125 0.000 2.339 229 I HA 0.432 4.607 4.170 0.008 0.000 0.290 229 I C -0.764 175.334 176.117 -0.032 0.000 0.994 229 I CA -0.524 60.729 61.300 -0.078 0.000 1.191 229 I CB 1.470 39.407 38.000 -0.105 0.000 1.343 229 I HN 0.466 nan 8.210 nan 0.000 0.458 230 L N 7.961 129.201 121.223 0.027 0.000 2.362 230 L HA 0.550 4.895 4.340 0.008 0.000 0.271 230 L C -2.346 174.573 176.870 0.080 0.000 1.002 230 L CA -1.947 52.922 54.840 0.048 0.000 0.818 230 L CB 2.447 44.551 42.059 0.074 0.000 1.298 230 L HN 0.260 nan 8.230 nan 0.000 0.420 231 P HA -0.028 nan 4.420 nan 0.000 0.271 231 P C -0.698 176.591 177.300 -0.018 0.000 1.233 231 P CA -0.167 62.951 63.100 0.030 0.000 0.789 231 P CB 0.268 31.993 31.700 0.042 0.000 0.951 232 H N 4.078 123.024 119.070 -0.207 0.000 3.034 232 H HA 0.002 4.562 4.556 0.007 0.000 0.324 232 H C -1.398 173.867 175.328 -0.105 0.000 1.015 232 H CA -1.043 54.921 56.048 -0.140 0.000 1.429 232 H CB 0.348 30.013 29.762 -0.163 0.000 1.429 232 H HN 0.240 nan 8.280 nan 0.000 0.585 233 P HA -0.052 nan 4.420 nan 0.000 0.247 233 P C -0.040 177.088 177.300 -0.287 0.000 1.225 233 P CA 0.946 63.877 63.100 -0.282 0.000 0.768 233 P CB -0.234 31.151 31.700 -0.525 0.000 1.020 234 Y N -1.732 118.753 120.300 0.308 0.000 2.527 234 Y HA 0.267 4.824 4.550 0.012 0.000 0.247 234 Y C 2.250 178.202 175.900 0.086 0.000 1.138 234 Y CA -0.462 57.749 58.100 0.185 0.000 1.228 234 Y CB 0.049 38.637 38.460 0.213 0.000 1.252 234 Y HN -0.249 nan 8.280 nan 0.000 0.531 235 I N 0.358 121.049 120.570 0.202 0.000 2.113 235 I HA -0.387 3.788 4.170 0.008 0.000 0.242 235 I C 2.403 178.563 176.117 0.072 0.000 1.064 235 I CA 1.852 63.195 61.300 0.072 0.000 1.320 235 I CB -0.275 37.784 38.000 0.098 0.000 1.028 235 I HN 0.245 nan 8.210 nan 0.000 0.406 236 A N -0.269 122.599 122.820 0.080 0.000 2.239 236 A HA -0.080 4.245 4.320 0.008 0.000 0.209 236 A C 1.803 179.415 177.584 0.046 0.000 1.171 236 A CA 0.991 53.043 52.037 0.025 0.000 0.768 236 A CB -0.472 18.490 19.000 -0.063 0.000 0.790 236 A HN 0.544 nan 8.150 nan 0.000 0.478 237 E N -0.919 119.332 120.200 0.086 0.000 2.526 237 E HA 0.114 4.469 4.350 0.008 0.000 0.208 237 E C -0.052 176.592 176.600 0.073 0.000 0.997 237 E CA -0.175 56.279 56.400 0.090 0.000 0.961 237 E CB 0.532 30.322 29.700 0.151 0.000 1.030 237 E HN 0.354 nan 8.360 nan 0.000 0.483 238 R N 1.626 122.143 120.500 0.029 0.000 2.287 238 R HA 0.276 4.621 4.340 0.008 0.000 0.316 238 R C 0.925 177.175 176.300 -0.084 0.000 1.050 238 R CA -0.166 55.921 56.100 -0.021 0.000 0.983 238 R CB 0.959 31.137 30.300 -0.204 0.000 1.140 238 R HN 0.093 nan 8.270 nan 0.000 0.528 239 L N 2.857 124.157 121.223 0.128 0.000 2.012 239 L HA -0.236 4.109 4.340 0.008 0.000 0.210 239 L C 1.831 178.796 176.870 0.159 0.000 1.073 239 L CA 1.920 56.850 54.840 0.150 0.000 0.748 239 L CB -0.102 42.047 42.059 0.150 0.000 0.891 239 L HN 0.639 nan 8.230 nan 0.000 0.431 240 F N -2.488 117.486 119.950 0.040 0.000 2.451 240 F HA -0.037 4.497 4.527 0.011 0.000 0.299 240 F C 1.806 177.604 175.800 -0.005 0.000 1.101 240 F CA 0.564 58.580 58.000 0.027 0.000 1.436 240 F CB -1.047 37.950 39.000 -0.005 0.000 1.074 240 F HN -0.187 nan 8.300 nan 0.000 0.553 241 V N 1.605 120.951 119.914 -0.948 0.000 2.273 241 V HA -0.227 3.898 4.120 0.008 0.000 0.242 241 V C 2.584 178.519 176.094 -0.265 0.000 1.035 241 V CA 1.538 63.475 62.300 -0.606 0.000 1.013 241 V CB -0.855 30.553 31.823 -0.691 0.000 0.652 241 V HN 0.423 nan 8.190 nan 0.000 0.452 242 L N -0.252 120.888 121.223 -0.139 0.000 2.021 242 L HA -0.248 4.097 4.340 0.008 0.000 0.215 242 L C 2.772 179.551 176.870 -0.152 0.000 1.074 242 L CA 1.753 56.579 54.840 -0.024 0.000 0.760 242 L CB -0.864 41.326 42.059 0.219 0.000 0.889 242 L HN 0.355 nan 8.230 nan 0.000 0.433 243 E N 0.647 120.836 120.200 -0.018 0.000 2.072 243 E HA -0.268 4.087 4.350 0.008 0.000 0.218 243 E C 2.282 178.735 176.600 -0.246 0.000 1.051 243 E CA 2.347 58.677 56.400 -0.117 0.000 0.880 243 E CB -0.250 29.521 29.700 0.118 0.000 0.783 243 E HN 0.610 nan 8.360 nan 0.000 0.473 244 S N -0.116 115.499 115.700 -0.142 0.000 2.470 244 S HA -0.041 4.434 4.470 0.008 0.000 0.225 244 S C 1.986 176.486 174.600 -0.165 0.000 1.006 244 S CA 0.306 58.431 58.200 -0.126 0.000 0.934 244 S CB -0.074 63.091 63.200 -0.057 0.000 0.778 244 S HN 0.106 nan 8.310 nan 0.000 0.517 245 L N 2.219 123.319 121.223 -0.205 0.000 2.093 245 L HA -0.010 4.335 4.340 0.008 0.000 0.208 245 L C 2.733 179.447 176.870 -0.260 0.000 1.085 245 L CA 1.706 56.396 54.840 -0.250 0.000 0.755 245 L CB -0.804 41.109 42.059 -0.243 0.000 0.904 245 L HN 0.380 nan 8.230 nan 0.000 0.435 246 Q N -0.269 119.345 119.800 -0.310 0.000 2.297 246 Q HA -0.241 4.104 4.340 0.008 0.000 0.204 246 Q C 1.881 177.715 176.000 -0.276 0.000 0.962 246 Q CA 1.594 57.197 55.803 -0.334 0.000 0.879 246 Q CB -0.125 28.271 28.738 -0.571 0.000 0.947 246 Q HN 0.713 nan 8.270 nan 0.000 0.462 247 E N 0.473 120.526 120.200 -0.245 0.000 2.072 247 E HA -0.123 4.232 4.350 0.008 0.000 0.191 247 E C 2.025 178.560 176.600 -0.108 0.000 0.985 247 E CA 1.499 57.804 56.400 -0.159 0.000 0.801 247 E CB -0.039 29.587 29.700 -0.123 0.000 0.750 247 E HN 0.644 nan 8.360 nan 0.000 0.452 248 I N -3.817 116.694 120.570 -0.099 0.000 4.057 248 I HA 0.395 4.570 4.170 0.008 0.000 0.334 248 I C 0.474 176.574 176.117 -0.028 0.000 1.308 248 I CA -0.076 61.202 61.300 -0.037 0.000 1.125 248 I CB 1.153 39.163 38.000 0.016 0.000 1.034 248 I HN -0.047 nan 8.210 nan 0.000 0.401 249 A N 2.262 125.019 122.820 -0.106 0.000 3.277 249 A HA 0.481 4.806 4.320 0.008 0.000 0.281 249 A C -2.210 175.305 177.584 -0.114 0.000 1.179 249 A CA -0.578 51.424 52.037 -0.059 0.000 0.879 249 A CB -0.059 18.903 19.000 -0.064 0.000 1.374 249 A HN 0.048 nan 8.150 nan 0.000 0.590 250 P HA -0.128 nan 4.420 nan 0.000 0.220 250 P C 0.706 177.855 177.300 -0.251 0.000 1.148 250 P CA 1.490 64.404 63.100 -0.310 0.000 0.803 250 P CB -0.057 31.336 31.700 -0.512 0.000 0.782 251 H N -2.889 116.213 119.070 0.054 0.000 2.586 251 H HA 0.193 4.753 4.556 0.007 0.000 0.273 251 H C 0.538 175.888 175.328 0.037 0.000 0.997 251 H CA -0.717 55.354 56.048 0.038 0.000 1.177 251 H CB -0.306 29.475 29.762 0.031 0.000 1.471 251 H HN 0.053 nan 8.280 nan 0.000 0.538 252 F N 1.947 121.904 119.950 0.011 0.000 2.572 252 F HA 0.136 4.671 4.527 0.014 0.000 0.370 252 F C -0.152 175.592 175.800 -0.092 0.000 1.103 252 F CA -0.270 57.702 58.000 -0.047 0.000 1.286 252 F CB 0.311 39.242 39.000 -0.114 0.000 1.105 252 F HN -0.086 nan 8.300 nan 0.000 0.583 253 I N 5.911 125.868 120.570 -1.021 0.000 2.336 253 I HA 0.109 4.284 4.170 0.008 0.000 0.292 253 I C -0.460 175.252 176.117 -0.674 0.000 0.991 253 I CA -0.737 60.203 61.300 -0.599 0.000 1.227 253 I CB 1.005 38.781 38.000 -0.374 0.000 1.366 253 I HN 0.584 nan 8.210 nan 0.000 0.466 254 H N 8.763 127.654 119.070 -0.298 0.000 3.046 254 H HA 0.088 4.649 4.556 0.008 0.000 0.303 254 H C -1.735 173.532 175.328 -0.101 0.000 1.002 254 H CA -0.929 55.053 56.048 -0.110 0.000 1.460 254 H CB 1.004 30.815 29.762 0.081 0.000 1.493 254 H HN 0.301 nan 8.280 nan 0.000 0.559 255 P HA -0.115 nan 4.420 nan 0.000 0.223 255 P C 0.896 178.234 177.300 0.062 0.000 1.151 255 P CA 1.178 64.231 63.100 -0.078 0.000 0.787 255 P CB 0.370 32.042 31.700 -0.045 0.000 0.788 256 I N -1.575 119.132 120.570 0.228 0.000 2.628 256 I HA -0.042 4.133 4.170 0.008 0.000 0.255 256 I C 2.106 178.368 176.117 0.241 0.000 1.119 256 I CA 0.778 62.239 61.300 0.269 0.000 1.448 256 I CB -0.265 37.897 38.000 0.271 0.000 1.133 256 I HN -0.212 nan 8.210 nan 0.000 0.438 257 L N 0.161 121.582 121.223 0.331 0.000 2.554 257 L HA 0.031 4.376 4.340 0.008 0.000 0.226 257 L C 0.432 177.333 176.870 0.052 0.000 1.137 257 L CA 0.070 54.942 54.840 0.053 0.000 0.863 257 L CB -0.111 41.836 42.059 -0.186 0.000 0.985 257 L HN 0.137 nan 8.230 nan 0.000 0.451 258 K N 1.521 121.974 120.400 0.089 0.000 3.148 258 K HA -0.192 4.133 4.320 0.008 0.000 0.267 258 K C -0.515 176.089 176.600 0.007 0.000 0.996 258 K CA 0.701 57.003 56.287 0.024 0.000 0.737 258 K CB -1.139 31.367 32.500 0.009 0.000 1.308 258 K HN 0.443 nan 8.250 nan 0.000 0.470 259 Q N -1.042 118.770 119.800 0.020 0.000 2.456 259 Q HA 0.458 4.803 4.340 0.008 0.000 0.284 259 Q C -2.683 173.328 176.000 0.019 0.000 1.061 259 Q CA -2.412 53.397 55.803 0.012 0.000 0.799 259 Q CB 2.499 31.246 28.738 0.015 0.000 1.445 259 Q HN -0.114 nan 8.270 nan 0.000 0.411 260 P HA 0.050 nan 4.420 nan 0.000 0.276 260 P C 0.566 177.909 177.300 0.071 0.000 1.230 260 P CA -0.286 62.842 63.100 0.047 0.000 0.776 260 P CB 0.532 32.284 31.700 0.088 0.000 0.888 261 I N 2.864 123.485 120.570 0.085 0.000 2.113 261 I HA -0.305 3.870 4.170 0.008 0.000 0.242 261 I C 2.394 178.553 176.117 0.071 0.000 1.057 261 I CA 1.882 63.236 61.300 0.089 0.000 1.314 261 I CB -1.155 36.868 38.000 0.039 0.000 1.022 261 I HN 0.604 nan 8.210 nan 0.000 0.408 262 R N 0.715 121.233 120.500 0.030 0.000 2.159 262 R HA -0.275 4.070 4.340 0.008 0.000 0.252 262 R C 1.985 178.361 176.300 0.127 0.000 1.144 262 R CA 2.521 58.652 56.100 0.051 0.000 0.961 262 R CB -0.176 30.142 30.300 0.030 0.000 0.877 262 R HN 0.408 nan 8.270 nan 0.000 0.444 263 N N 0.081 118.839 118.700 0.098 0.000 2.220 263 N HA -0.015 4.730 4.740 0.008 0.000 0.182 263 N C 1.837 177.395 175.510 0.080 0.000 1.023 263 N CA 1.067 54.166 53.050 0.082 0.000 0.856 263 N CB -0.270 38.250 38.487 0.055 0.000 0.997 263 N HN 0.171 nan 8.380 nan 0.000 0.429 264 L N -0.050 121.220 121.223 0.079 0.000 2.064 264 L HA -0.294 4.051 4.340 0.008 0.000 0.216 264 L C 2.192 179.128 176.870 0.109 0.000 1.077 264 L CA 1.611 56.494 54.840 0.071 0.000 0.766 264 L CB -0.585 41.517 42.059 0.073 0.000 0.890 264 L HN 0.229 nan 8.230 nan 0.000 0.435 265 Y N 1.449 121.749 120.300 -0.000 0.000 2.070 265 Y HA -0.310 4.245 4.550 0.007 0.000 0.279 265 Y C 2.396 178.296 175.900 0.001 0.000 1.134 265 Y CA 1.831 59.929 58.100 -0.004 0.000 1.113 265 Y CB -0.534 37.920 38.460 -0.010 0.000 0.981 265 Y HN 0.271 nan 8.280 nan 0.000 0.487 266 D N 0.713 121.128 120.400 0.025 0.000 2.407 266 D HA -0.262 4.382 4.640 0.008 0.000 0.197 266 D C 1.003 177.234 176.300 -0.114 0.000 1.024 266 D CA 1.446 55.392 54.000 -0.089 0.000 0.924 266 D CB -0.973 39.830 40.800 0.005 0.000 0.888 266 D HN 0.397 nan 8.370 nan 0.000 0.456 267 A N 0.438 123.213 122.820 -0.076 0.000 3.030 267 A HA 0.478 4.803 4.320 0.008 0.000 0.273 267 A C 0.385 177.904 177.584 -0.108 0.000 1.841 267 A CA 0.552 52.543 52.037 -0.075 0.000 1.479 267 A CB -0.957 18.022 19.000 -0.034 0.000 1.048 267 A HN 0.417 nan 8.150 nan 0.000 0.612 268 L N 0.000 121.130 121.223 -0.156 0.000 2.949 268 L HA 0.000 4.345 4.340 0.008 0.000 0.249 268 L CA 0.000 nan 54.840 nan 0.000 0.813 268 L CB 0.000 nan 42.059 nan 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502