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 1b14_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 D N 4.201 124.602 120.400 0.001 0.000 2.313 2 D HA 0.377 5.148 4.640 0.218 0.000 0.239 2 D C 0.177 176.478 176.300 0.003 0.000 1.142 2 D CA -0.174 53.825 54.000 -0.001 0.000 0.847 2 D CB 1.004 41.803 40.800 -0.003 0.000 1.082 2 D HN 0.857 nan 8.370 nan 0.000 0.480 3 L N 2.475 123.698 121.223 0.000 0.000 2.554 3 L HA 0.063 4.533 4.340 0.218 0.000 0.226 3 L C 0.746 177.616 176.870 0.001 0.000 1.137 3 L CA 0.309 55.151 54.840 0.004 0.000 0.863 3 L CB -0.185 41.870 42.059 -0.006 0.000 0.985 3 L HN 0.393 nan 8.230 nan 0.000 0.451 4 T N 1.787 116.339 114.554 -0.003 0.000 2.831 4 T HA -0.026 4.454 4.350 0.218 0.000 0.291 4 T C 0.664 175.366 174.700 0.004 0.000 0.981 4 T CA 0.100 62.198 62.100 -0.003 0.000 1.174 4 T CB 0.099 68.964 68.868 -0.004 0.000 0.929 4 T HN 0.327 nan 8.240 nan 0.000 0.532 5 N N 0.778 119.482 118.700 0.007 0.000 2.800 5 N HA -0.137 4.734 4.740 0.218 0.000 0.250 5 N C -0.281 175.240 175.510 0.018 0.000 1.078 5 N CA 0.925 53.982 53.050 0.012 0.000 0.804 5 N CB -0.525 37.968 38.487 0.009 0.000 1.135 5 N HN 0.505 nan 8.380 nan 0.000 0.565 6 K N 1.139 121.553 120.400 0.023 0.000 2.154 6 K HA 0.290 4.741 4.320 0.218 0.000 0.264 6 K C 0.441 177.071 176.600 0.049 0.000 1.008 6 K CA -0.363 55.945 56.287 0.034 0.000 0.937 6 K CB 0.593 33.117 32.500 0.040 0.000 1.002 6 K HN 0.055 nan 8.250 nan 0.000 0.469 7 N N 1.023 119.751 118.700 0.048 0.000 2.437 7 N HA 0.233 5.104 4.740 0.218 0.000 0.259 7 N C -0.973 174.586 175.510 0.082 0.000 0.983 7 N CA -0.360 52.718 53.050 0.046 0.000 0.937 7 N CB 1.312 39.793 38.487 -0.011 0.000 1.122 7 N HN 0.101 nan 8.380 nan 0.000 0.499 8 V N 3.657 123.653 119.914 0.136 0.000 2.495 8 V HA 0.498 4.749 4.120 0.218 0.000 0.298 8 V C 0.274 176.459 176.094 0.151 0.000 1.031 8 V CA -0.744 61.674 62.300 0.196 0.000 0.871 8 V CB 1.765 33.774 31.823 0.309 0.000 0.988 8 V HN 0.460 nan 8.190 nan 0.000 0.432 9 I N 5.007 125.629 120.570 0.088 0.000 2.354 9 I HA 0.408 4.709 4.170 0.218 0.000 0.292 9 I C -1.067 175.110 176.117 0.100 0.000 0.989 9 I CA -0.342 60.964 61.300 0.011 0.000 1.188 9 I CB 1.402 39.356 38.000 -0.078 0.000 1.342 9 I HN 0.466 nan 8.210 nan 0.000 0.457 10 F N 7.555 127.442 119.950 -0.105 0.000 2.434 10 F HA 0.438 5.096 4.527 0.219 0.000 0.355 10 F C -0.367 175.405 175.800 -0.048 0.000 1.115 10 F CA -1.118 56.870 58.000 -0.020 0.000 1.010 10 F CB 1.123 40.147 39.000 0.039 0.000 1.234 10 F HN 0.000 nan 8.300 nan 0.000 0.439 11 V N 6.450 126.624 119.914 0.434 0.000 2.470 11 V HA 0.459 4.710 4.120 0.218 0.000 0.276 11 V C 0.699 177.037 176.094 0.406 0.000 1.040 11 V CA 0.178 62.675 62.300 0.329 0.000 1.008 11 V CB 0.413 32.409 31.823 0.288 0.000 0.990 11 V HN 1.108 nan 8.190 nan 0.000 0.477 12 A N 4.336 127.274 122.820 0.198 0.000 2.815 12 A HA -0.083 4.368 4.320 0.218 0.000 0.292 12 A C 1.441 178.949 177.584 -0.127 0.000 1.457 12 A CA 0.656 52.756 52.037 0.106 0.000 0.735 12 A CB -1.583 17.520 19.000 0.172 0.000 1.056 12 A HN 1.836 nan 8.150 nan 0.000 0.474 13 A N -0.904 121.658 122.820 -0.429 0.000 2.167 13 A HA 0.395 4.845 4.320 0.218 0.000 0.214 13 A C 1.468 178.784 177.584 -0.446 0.000 1.151 13 A CA 1.488 52.915 52.037 -1.018 0.000 0.735 13 A CB -0.199 18.295 19.000 -0.843 0.000 0.802 13 A HN 1.177 nan 8.150 nan 0.000 0.467 14 L N -0.863 120.252 121.223 -0.181 0.000 2.857 14 L HA 0.284 4.755 4.340 0.218 0.000 0.249 14 L C 1.248 178.089 176.870 -0.048 0.000 1.172 14 L CA -0.236 54.553 54.840 -0.086 0.000 0.980 14 L CB 0.278 42.321 42.059 -0.028 0.000 1.299 14 L HN 0.330 nan 8.230 nan 0.000 0.535 15 G N -0.742 108.034 108.800 -0.041 0.000 2.557 15 G HA2 0.396 4.487 3.960 0.218 0.000 0.292 15 G HA3 0.396 4.487 3.960 0.218 0.000 0.292 15 G C 0.977 175.887 174.900 0.017 0.000 1.237 15 G CA 0.165 45.270 45.100 0.008 0.000 0.978 15 G HN 0.125 nan 8.290 nan 0.000 0.498 16 G N -0.300 108.525 108.800 0.042 0.000 2.586 16 G HA2 -0.267 3.824 3.960 0.218 0.000 0.218 16 G HA3 -0.267 3.824 3.960 0.218 0.000 0.218 16 G C 1.670 176.608 174.900 0.063 0.000 1.216 16 G CA 1.199 46.328 45.100 0.048 0.000 0.786 16 G HN 0.486 nan 8.290 nan 0.000 0.583 17 I N 1.278 121.911 120.570 0.105 0.000 2.315 17 I HA -0.045 4.256 4.170 0.218 0.000 0.248 17 I C 3.076 179.277 176.117 0.141 0.000 1.117 17 I CA 0.854 62.248 61.300 0.156 0.000 1.404 17 I CB -0.420 37.718 38.000 0.230 0.000 1.071 17 I HN 0.287 nan 8.210 nan 0.000 0.419 18 G N 1.009 109.867 108.800 0.097 0.000 2.446 18 G HA2 -0.280 3.810 3.960 0.218 0.000 0.217 18 G HA3 -0.280 3.810 3.960 0.218 0.000 0.217 18 G C 1.618 176.424 174.900 -0.158 0.000 1.168 18 G CA 0.685 45.742 45.100 -0.072 0.000 0.771 18 G HN 0.230 nan 8.290 nan 0.000 0.551 19 L N 0.709 121.879 121.223 -0.089 0.000 2.017 19 L HA -0.019 4.452 4.340 0.218 0.000 0.208 19 L C 2.259 179.107 176.870 -0.038 0.000 1.073 19 L CA 2.074 56.873 54.840 -0.067 0.000 0.745 19 L CB -0.527 41.510 42.059 -0.037 0.000 0.894 19 L HN 0.134 nan 8.230 nan 0.000 0.432 20 D N -1.415 118.980 120.400 -0.010 0.000 2.144 20 D HA -0.162 4.608 4.640 0.218 0.000 0.199 20 D C 1.862 178.156 176.300 -0.009 0.000 0.984 20 D CA 1.781 55.783 54.000 0.003 0.000 0.834 20 D CB 0.237 41.058 40.800 0.036 0.000 0.955 20 D HN 0.415 nan 8.370 nan 0.000 0.465 21 T N -0.198 114.343 114.554 -0.022 0.000 2.821 21 T HA -0.071 4.410 4.350 0.218 0.000 0.267 21 T C 2.173 176.824 174.700 -0.083 0.000 1.046 21 T CA 0.891 62.927 62.100 -0.106 0.000 1.139 21 T CB -0.071 68.577 68.868 -0.367 0.000 0.871 21 T HN 0.004 nan 8.240 nan 0.000 0.454 22 S N 1.159 116.830 115.700 -0.047 0.000 2.383 22 S HA -0.033 4.567 4.470 0.218 0.000 0.227 22 S C 2.175 176.684 174.600 -0.152 0.000 1.026 22 S CA 0.781 58.940 58.200 -0.069 0.000 0.981 22 S CB -0.158 63.084 63.200 0.069 0.000 0.818 22 S HN 0.451 nan 8.310 nan 0.000 0.472 23 R N 1.111 121.562 120.500 -0.082 0.000 2.105 23 R HA -0.048 4.423 4.340 0.218 0.000 0.239 23 R C 2.232 178.474 176.300 -0.096 0.000 1.135 23 R CA 1.152 57.206 56.100 -0.076 0.000 0.967 23 R CB -0.193 30.082 30.300 -0.041 0.000 0.861 23 R HN 0.356 nan 8.270 nan 0.000 0.442 24 E N 0.717 120.862 120.200 -0.092 0.000 2.072 24 E HA -0.110 4.371 4.350 0.218 0.000 0.190 24 E C 2.171 178.695 176.600 -0.127 0.000 0.982 24 E CA 0.827 57.177 56.400 -0.085 0.000 0.803 24 E CB -0.060 29.609 29.700 -0.052 0.000 0.755 24 E HN 0.328 nan 8.360 nan 0.000 0.453 25 L N 0.925 122.031 121.223 -0.196 0.000 2.046 25 L HA -0.173 4.298 4.340 0.218 0.000 0.208 25 L C 2.703 179.387 176.870 -0.311 0.000 1.077 25 L CA 1.273 55.952 54.840 -0.269 0.000 0.747 25 L CB -0.767 41.045 42.059 -0.411 0.000 0.896 25 L HN 0.073 nan 8.230 nan 0.000 0.432 26 V N -2.843 116.854 119.914 -0.363 0.000 2.490 26 V HA -0.225 4.026 4.120 0.218 0.000 0.250 26 V C 2.194 178.206 176.094 -0.136 0.000 1.061 26 V CA 1.420 63.564 62.300 -0.261 0.000 1.064 26 V CB -0.850 30.852 31.823 -0.200 0.000 0.670 26 V HN 0.404 nan 8.190 nan 0.000 0.461 27 K N 0.179 120.513 120.400 -0.110 0.000 2.360 27 K HA -0.117 4.333 4.320 0.218 0.000 0.201 27 K C 2.026 178.588 176.600 -0.064 0.000 1.046 27 K CA 1.315 57.559 56.287 -0.071 0.000 0.940 27 K CB -0.237 32.228 32.500 -0.059 0.000 0.748 27 K HN 0.316 nan 8.250 nan 0.000 0.465 28 R N 0.966 121.419 120.500 -0.079 0.000 2.313 28 R HA 0.080 4.551 4.340 0.218 0.000 0.199 28 R C -0.313 175.960 176.300 -0.045 0.000 0.958 28 R CA 0.078 56.143 56.100 -0.058 0.000 1.047 28 R CB -0.448 29.814 30.300 -0.063 0.000 0.955 28 R HN 0.192 nan 8.270 nan 0.000 0.481 29 N N 0.287 118.960 118.700 -0.046 0.000 2.780 29 N HA -0.191 4.680 4.740 0.218 0.000 0.247 29 N C -0.940 174.559 175.510 -0.017 0.000 1.076 29 N CA 0.532 53.567 53.050 -0.026 0.000 0.688 29 N CB -1.531 36.946 38.487 -0.018 0.000 0.957 29 N HN 0.243 nan 8.380 nan 0.000 0.551 30 L N 0.406 121.615 121.223 -0.024 0.000 2.506 30 L HA -0.008 4.462 4.340 0.218 0.000 0.281 30 L C 2.000 178.884 176.870 0.022 0.000 1.228 30 L CA 0.464 55.306 54.840 0.004 0.000 0.850 30 L CB 0.466 42.529 42.059 0.008 0.000 1.110 30 L HN 0.201 nan 8.230 nan 0.000 0.496 31 K N 2.023 122.441 120.400 0.030 0.000 1.963 31 K HA -0.062 4.389 4.320 0.218 0.000 0.216 31 K C 0.334 176.965 176.600 0.052 0.000 1.045 31 K CA 1.222 57.529 56.287 0.032 0.000 0.954 31 K CB 0.156 32.670 32.500 0.024 0.000 0.732 31 K HN 0.610 nan 8.250 nan 0.000 0.442 32 N N -0.091 118.649 118.700 0.067 0.000 2.342 32 N HA 0.138 5.009 4.740 0.218 0.000 0.293 32 N C -1.662 173.959 175.510 0.184 0.000 1.026 32 N CA -0.371 52.732 53.050 0.089 0.000 0.857 32 N CB 1.509 40.017 38.487 0.034 0.000 1.256 32 N HN 0.018 nan 8.380 nan 0.000 0.484 33 F N 2.992 122.949 119.950 0.012 0.000 2.434 33 F HA 0.359 5.016 4.527 0.218 0.000 0.355 33 F C -0.891 174.928 175.800 0.031 0.000 1.115 33 F CA -0.893 57.126 58.000 0.032 0.000 1.010 33 F CB 0.710 39.734 39.000 0.039 0.000 1.234 33 F HN 0.064 nan 8.300 nan 0.000 0.439 34 V N 7.653 127.440 119.914 -0.212 0.000 2.364 34 V HA 0.336 4.587 4.120 0.218 0.000 0.272 34 V C 0.345 176.182 176.094 -0.429 0.000 1.036 34 V CA -0.585 61.566 62.300 -0.248 0.000 0.880 34 V CB 1.073 32.828 31.823 -0.113 0.000 0.991 34 V HN 0.530 nan 8.190 nan 0.000 0.460 35 I N 6.240 126.556 120.570 -0.423 0.000 2.315 35 I HA 0.378 4.679 4.170 0.218 0.000 0.291 35 I C -0.390 175.528 176.117 -0.333 0.000 1.006 35 I CA -0.240 60.844 61.300 -0.360 0.000 1.265 35 I CB 1.090 38.975 38.000 -0.192 0.000 1.387 35 I HN 0.364 nan 8.210 nan 0.000 0.475 36 L N 6.268 127.357 121.223 -0.222 0.000 2.298 36 L HA 0.577 5.047 4.340 0.218 0.000 0.284 36 L C -0.753 176.087 176.870 -0.051 0.000 1.013 36 L CA -0.315 54.399 54.840 -0.210 0.000 0.824 36 L CB 1.278 43.249 42.059 -0.148 0.000 1.221 36 L HN 0.553 nan 8.230 nan 0.000 0.418 37 D N 1.027 121.358 120.400 -0.115 0.000 2.602 37 D HA 0.300 5.071 4.640 0.218 0.000 0.236 37 D C 0.516 176.903 176.300 0.145 0.000 1.209 37 D CA -0.597 53.470 54.000 0.112 0.000 0.831 37 D CB 2.244 43.191 40.800 0.245 0.000 1.478 37 D HN 0.393 nan 8.370 nan 0.000 0.438 38 R N 0.044 120.617 120.500 0.122 0.000 2.075 38 R HA 0.101 4.572 4.340 0.218 0.000 0.232 38 R C 0.658 177.054 176.300 0.161 0.000 1.126 38 R CA 0.580 56.734 56.100 0.091 0.000 0.963 38 R CB -0.039 30.285 30.300 0.041 0.000 0.858 38 R HN 0.055 nan 8.270 nan 0.000 0.435 39 V N 1.707 121.729 119.914 0.180 0.000 2.555 39 V HA 0.144 4.394 4.120 0.218 0.000 0.302 39 V C -0.175 175.996 176.094 0.127 0.000 1.038 39 V CA -0.921 61.464 62.300 0.142 0.000 0.887 39 V CB 2.005 33.865 31.823 0.062 0.000 0.991 39 V HN 0.142 nan 8.190 nan 0.000 0.434 40 E N 3.161 123.354 120.200 -0.011 0.000 2.414 40 E HA 0.044 4.525 4.350 0.218 0.000 0.263 40 E C -0.211 176.230 176.600 -0.265 0.000 1.000 40 E CA 0.111 56.278 56.400 -0.389 0.000 0.914 40 E CB 0.380 29.883 29.700 -0.328 0.000 0.948 40 E HN 0.533 nan 8.360 nan 0.000 0.444 41 N N 5.088 123.591 118.700 -0.329 0.000 2.746 41 N HA 0.155 5.025 4.740 0.218 0.000 0.250 41 N C -2.151 173.230 175.510 -0.216 0.000 1.146 41 N CA -2.017 50.916 53.050 -0.196 0.000 0.828 41 N CB 1.090 39.505 38.487 -0.120 0.000 1.158 41 N HN 0.241 nan 8.380 nan 0.000 0.519 42 P HA -0.127 nan 4.420 nan 0.000 0.215 42 P C 1.156 178.391 177.300 -0.108 0.000 1.153 42 P CA 1.311 64.315 63.100 -0.161 0.000 0.853 42 P CB 0.337 31.961 31.700 -0.127 0.000 0.788 43 T N 0.723 115.225 114.554 -0.086 0.000 2.580 43 T HA -0.177 4.304 4.350 0.218 0.000 0.265 43 T C 2.102 176.768 174.700 -0.057 0.000 1.063 43 T CA 2.248 64.311 62.100 -0.061 0.000 1.170 43 T CB -1.136 67.701 68.868 -0.051 0.000 0.863 43 T HN 0.118 nan 8.240 nan 0.000 0.418 44 A N 0.986 123.768 122.820 -0.063 0.000 1.917 44 A HA -0.096 4.355 4.320 0.218 0.000 0.219 44 A C 2.290 179.847 177.584 -0.045 0.000 1.182 44 A CA 1.620 53.627 52.037 -0.050 0.000 0.633 44 A CB -0.971 17.996 19.000 -0.055 0.000 0.819 44 A HN 0.386 nan 8.150 nan 0.000 0.448 45 L N -0.461 120.716 121.223 -0.076 0.000 2.017 45 L HA -0.091 4.380 4.340 0.218 0.000 0.208 45 L C 2.829 179.679 176.870 -0.034 0.000 1.073 45 L CA 2.119 56.923 54.840 -0.060 0.000 0.745 45 L CB -0.793 41.188 42.059 -0.129 0.000 0.894 45 L HN 0.383 nan 8.230 nan 0.000 0.432 46 A N -0.970 121.822 122.820 -0.047 0.000 1.883 46 A HA -0.303 4.148 4.320 0.218 0.000 0.217 46 A C 2.295 179.867 177.584 -0.020 0.000 1.186 46 A CA 1.943 53.960 52.037 -0.033 0.000 0.624 46 A CB -0.825 18.152 19.000 -0.039 0.000 0.822 46 A HN 0.584 nan 8.150 nan 0.000 0.444 47 E N -0.224 119.963 120.200 -0.021 0.000 2.065 47 E HA -0.232 4.249 4.350 0.218 0.000 0.201 47 E C 1.969 178.566 176.600 -0.005 0.000 1.016 47 E CA 1.654 58.045 56.400 -0.015 0.000 0.818 47 E CB -0.264 29.426 29.700 -0.017 0.000 0.749 47 E HN 0.630 nan 8.360 nan 0.000 0.453 48 L N 0.093 121.320 121.223 0.007 0.000 2.093 48 L HA -0.171 4.300 4.340 0.218 0.000 0.208 48 L C 2.632 179.519 176.870 0.027 0.000 1.085 48 L CA 1.170 56.026 54.840 0.026 0.000 0.755 48 L CB -0.258 41.849 42.059 0.080 0.000 0.904 48 L HN 0.068 nan 8.230 nan 0.000 0.435 49 K N 0.125 120.540 120.400 0.025 0.000 2.057 49 K HA -0.141 4.310 4.320 0.218 0.000 0.207 49 K C 2.244 178.847 176.600 0.006 0.000 1.049 49 K CA 1.384 57.683 56.287 0.020 0.000 0.931 49 K CB -0.305 32.202 32.500 0.011 0.000 0.714 49 K HN 0.276 nan 8.250 nan 0.000 0.440 50 A N 1.315 124.134 122.820 -0.002 0.000 1.892 50 A HA -0.211 4.239 4.320 0.218 0.000 0.218 50 A C 2.123 179.703 177.584 -0.008 0.000 1.188 50 A CA 1.676 53.709 52.037 -0.006 0.000 0.631 50 A CB -0.812 18.182 19.000 -0.009 0.000 0.822 50 A HN 0.242 nan 8.150 nan 0.000 0.447 51 I N -0.999 119.565 120.570 -0.010 0.000 2.194 51 I HA -0.196 4.105 4.170 0.218 0.000 0.246 51 I C 0.764 176.870 176.117 -0.018 0.000 1.093 51 I CA 1.467 62.756 61.300 -0.017 0.000 1.355 51 I CB -0.269 37.716 38.000 -0.025 0.000 1.046 51 I HN 0.419 nan 8.210 nan 0.000 0.413 52 N N -0.292 118.399 118.700 -0.015 0.000 2.793 52 N HA 0.173 5.044 4.740 0.218 0.000 0.251 52 N C -2.335 173.173 175.510 -0.003 0.000 1.308 52 N CA -1.355 51.687 53.050 -0.014 0.000 0.781 52 N CB 1.108 39.579 38.487 -0.027 0.000 1.439 52 N HN -0.237 nan 8.380 nan 0.000 0.562 53 P HA -0.016 nan 4.420 nan 0.000 0.233 53 P C 1.229 178.532 177.300 0.006 0.000 1.167 53 P CA 0.452 63.554 63.100 0.004 0.000 0.770 53 P CB 0.459 32.160 31.700 0.001 0.000 0.837 54 K N 0.498 120.900 120.400 0.003 0.000 2.147 54 K HA -0.047 4.404 4.320 0.218 0.000 0.205 54 K C 0.228 176.835 176.600 0.011 0.000 1.049 54 K CA 0.802 57.092 56.287 0.004 0.000 0.936 54 K CB -0.350 32.150 32.500 -0.001 0.000 0.722 54 K HN 0.011 nan 8.250 nan 0.000 0.446 55 V N 2.761 122.684 119.914 0.015 0.000 2.614 55 V HA -0.024 4.227 4.120 0.218 0.000 0.291 55 V C 0.141 176.264 176.094 0.049 0.000 1.049 55 V CA -0.508 61.812 62.300 0.033 0.000 1.038 55 V CB 0.983 32.824 31.823 0.030 0.000 0.980 55 V HN 0.241 nan 8.190 nan 0.000 0.481 56 N N 4.928 123.662 118.700 0.057 0.000 2.439 56 N HA 0.285 5.156 4.740 0.218 0.000 0.243 56 N C -0.638 174.923 175.510 0.084 0.000 1.088 56 N CA -0.098 52.984 53.050 0.054 0.000 0.940 56 N CB 0.182 38.690 38.487 0.035 0.000 1.180 56 N HN 0.597 nan 8.380 nan 0.000 0.505 57 I N 2.536 123.158 120.570 0.086 0.000 2.325 57 I HA 0.195 4.496 4.170 0.218 0.000 0.291 57 I C 0.200 176.331 176.117 0.024 0.000 1.019 57 I CA -0.296 61.066 61.300 0.104 0.000 1.302 57 I CB 1.206 39.294 38.000 0.147 0.000 1.401 57 I HN 0.303 nan 8.210 nan 0.000 0.485 58 T N 6.336 120.872 114.554 -0.029 0.000 2.856 58 T HA 0.464 4.945 4.350 0.218 0.000 0.283 58 T C -0.944 173.679 174.700 -0.127 0.000 1.008 58 T CA -0.411 61.629 62.100 -0.101 0.000 0.997 58 T CB 1.548 70.337 68.868 -0.132 0.000 0.992 58 T HN 0.273 nan 8.240 nan 0.000 0.454 59 F N 3.752 123.515 119.950 -0.313 0.000 2.493 59 F HA 0.483 5.141 4.527 0.219 0.000 0.329 59 F C -0.430 175.123 175.800 -0.411 0.000 1.126 59 F CA -0.647 57.189 58.000 -0.273 0.000 0.937 59 F CB 0.950 39.849 39.000 -0.169 0.000 1.146 59 F HN 0.545 nan 8.300 nan 0.000 0.442 60 H N 3.517 122.121 119.070 -0.778 0.000 2.495 60 H HA 0.246 4.933 4.556 0.218 0.000 0.348 60 H C -0.338 174.464 175.328 -0.876 0.000 1.113 60 H CA -0.752 54.956 56.048 -0.567 0.000 1.195 60 H CB 2.008 31.569 29.762 -0.335 0.000 1.521 60 H HN 0.473 nan 8.280 nan 0.000 0.509 61 T N 3.100 117.493 114.554 -0.268 0.000 2.888 61 T HA 0.058 4.539 4.350 0.218 0.000 0.301 61 T C -0.642 174.090 174.700 0.054 0.000 1.001 61 T CA 0.605 62.669 62.100 -0.061 0.000 1.147 61 T CB -0.346 68.597 68.868 0.124 0.000 0.931 61 T HN 0.368 nan 8.240 nan 0.000 0.541 62 Y N 3.066 123.302 120.300 -0.107 0.000 2.323 62 Y HA 0.297 4.977 4.550 0.217 0.000 0.322 62 Y C -1.289 174.594 175.900 -0.028 0.000 1.133 62 Y CA -1.633 56.423 58.100 -0.074 0.000 1.093 62 Y CB 1.300 39.696 38.460 -0.106 0.000 1.203 62 Y HN 0.536 nan 8.280 nan 0.000 0.427 63 D N 4.722 124.880 120.400 -0.404 0.000 2.233 63 D HA 0.249 5.019 4.640 0.218 0.000 0.240 63 D C 0.984 176.844 176.300 -0.733 0.000 1.074 63 D CA -0.103 53.654 54.000 -0.404 0.000 0.838 63 D CB 2.057 42.739 40.800 -0.198 0.000 1.124 63 D HN 0.516 nan 8.370 nan 0.000 0.475 64 V N 1.845 121.414 119.914 -0.575 0.000 3.141 64 V HA -0.085 4.166 4.120 0.218 0.000 0.265 64 V C 1.904 177.839 176.094 -0.265 0.000 1.126 64 V CA 1.639 63.647 62.300 -0.487 0.000 1.141 64 V CB -1.358 30.349 31.823 -0.193 0.000 0.743 64 V HN 0.682 nan 8.190 nan 0.000 0.492 65 T N -0.226 114.204 114.554 -0.206 0.000 3.118 65 T HA 0.085 4.565 4.350 0.218 0.000 0.260 65 T C 0.816 175.443 174.700 -0.123 0.000 1.139 65 T CA 0.580 62.600 62.100 -0.133 0.000 1.085 65 T CB -0.945 67.868 68.868 -0.092 0.000 0.934 65 T HN 0.876 nan 8.240 nan 0.000 0.518 66 V N -0.215 119.609 119.914 -0.150 0.000 3.139 66 V HA 0.411 4.662 4.120 0.218 0.000 0.307 66 V C -2.438 173.621 176.094 -0.060 0.000 1.095 66 V CA -2.124 60.122 62.300 -0.090 0.000 1.160 66 V CB -0.361 31.420 31.823 -0.069 0.000 1.003 66 V HN 0.084 nan 8.190 nan 0.000 0.489 67 P HA 0.267 nan 4.420 nan 0.000 0.272 67 P C 1.113 178.408 177.300 -0.010 0.000 1.223 67 P CA -0.197 62.885 63.100 -0.031 0.000 0.784 67 P CB 0.638 32.321 31.700 -0.027 0.000 0.923 68 V N 1.242 121.146 119.914 -0.017 0.000 2.278 68 V HA -0.354 3.897 4.120 0.218 0.000 0.251 68 V C 2.396 178.493 176.094 0.005 0.000 1.062 68 V CA 2.595 64.892 62.300 -0.004 0.000 1.038 68 V CB -2.346 29.462 31.823 -0.025 0.000 0.646 68 V HN 0.660 nan 8.190 nan 0.000 0.447 69 A N -0.063 122.753 122.820 -0.007 0.000 1.903 69 A HA -0.342 4.109 4.320 0.218 0.000 0.219 69 A C 2.152 179.746 177.584 0.017 0.000 1.191 69 A CA 2.537 54.571 52.037 -0.004 0.000 0.638 69 A CB -0.711 18.283 19.000 -0.010 0.000 0.823 69 A HN 0.567 nan 8.150 nan 0.000 0.451 70 E N -0.063 120.152 120.200 0.025 0.000 2.038 70 E HA -0.100 4.380 4.350 0.218 0.000 0.195 70 E C 2.462 179.112 176.600 0.082 0.000 1.000 70 E CA 1.472 57.900 56.400 0.046 0.000 0.803 70 E CB -0.420 29.306 29.700 0.043 0.000 0.750 70 E HN 0.560 nan 8.360 nan 0.000 0.448 71 S N 0.262 116.035 115.700 0.121 0.000 2.359 71 S HA -0.203 4.398 4.470 0.218 0.000 0.224 71 S C 1.789 176.424 174.600 0.059 0.000 1.035 71 S CA 1.412 59.696 58.200 0.141 0.000 1.018 71 S CB -0.212 63.095 63.200 0.178 0.000 0.876 71 S HN 0.200 nan 8.310 nan 0.000 0.448 72 K N 1.127 121.569 120.400 0.071 0.000 2.020 72 K HA -0.163 4.288 4.320 0.218 0.000 0.212 72 K C 2.325 179.003 176.600 0.131 0.000 1.050 72 K CA 1.313 57.672 56.287 0.121 0.000 0.929 72 K CB -0.208 32.307 32.500 0.026 0.000 0.714 72 K HN 0.177 nan 8.250 nan 0.000 0.443 73 K N 0.938 121.374 120.400 0.060 0.000 2.034 73 K HA -0.226 4.225 4.320 0.218 0.000 0.214 73 K C 2.210 178.799 176.600 -0.018 0.000 1.051 73 K CA 1.631 57.936 56.287 0.031 0.000 0.931 73 K CB -0.290 32.220 32.500 0.016 0.000 0.715 73 K HN 0.047 nan 8.250 nan 0.000 0.446 74 L N 1.571 122.761 121.223 -0.055 0.000 2.046 74 L HA -0.142 4.329 4.340 0.218 0.000 0.208 74 L C 2.138 178.867 176.870 -0.236 0.000 1.077 74 L CA 1.434 56.172 54.840 -0.170 0.000 0.747 74 L CB -0.389 41.547 42.059 -0.205 0.000 0.896 74 L HN 0.210 nan 8.230 nan 0.000 0.432 75 L N -0.652 120.460 121.223 -0.186 0.000 2.056 75 L HA -0.217 4.254 4.340 0.218 0.000 0.207 75 L C 2.593 179.227 176.870 -0.395 0.000 1.078 75 L CA 1.449 56.131 54.840 -0.264 0.000 0.749 75 L CB -0.613 41.322 42.059 -0.207 0.000 0.901 75 L HN 0.259 nan 8.230 nan 0.000 0.433 76 K N 0.918 121.151 120.400 -0.278 0.000 2.052 76 K HA -0.292 4.158 4.320 0.218 0.000 0.215 76 K C 2.203 178.736 176.600 -0.111 0.000 1.053 76 K CA 1.882 58.080 56.287 -0.147 0.000 0.934 76 K CB -0.226 32.347 32.500 0.122 0.000 0.717 76 K HN 0.044 nan 8.250 nan 0.000 0.450 77 K N 0.349 120.682 120.400 -0.111 0.000 2.063 77 K HA -0.165 4.286 4.320 0.218 0.000 0.208 77 K C 2.100 178.613 176.600 -0.145 0.000 1.048 77 K CA 1.943 58.162 56.287 -0.112 0.000 0.928 77 K CB -0.216 32.199 32.500 -0.141 0.000 0.713 77 K HN 0.262 nan 8.250 nan 0.000 0.442 78 I N 0.172 120.604 120.570 -0.231 0.000 2.202 78 I HA -0.241 4.060 4.170 0.218 0.000 0.242 78 I C 2.087 178.067 176.117 -0.228 0.000 1.091 78 I CA 1.138 62.294 61.300 -0.241 0.000 1.368 78 I CB -0.274 37.530 38.000 -0.328 0.000 1.058 78 I HN 0.037 nan 8.210 nan 0.000 0.410 79 F N 1.022 120.763 119.950 -0.348 0.000 2.216 79 F HA -0.235 4.423 4.527 0.218 0.000 0.300 79 F C 2.160 177.869 175.800 -0.151 0.000 1.085 79 F CA 1.725 59.550 58.000 -0.291 0.000 1.326 79 F CB -0.462 38.226 39.000 -0.521 0.000 1.027 79 F HN 0.091 nan 8.300 nan 0.000 0.497 80 D N -0.426 119.992 120.400 0.029 0.000 2.097 80 D HA -0.173 4.598 4.640 0.218 0.000 0.195 80 D C 2.181 178.485 176.300 0.007 0.000 0.989 80 D CA 1.398 55.415 54.000 0.028 0.000 0.827 80 D CB -0.061 40.746 40.800 0.011 0.000 0.966 80 D HN 0.287 nan 8.370 nan 0.000 0.456 81 Q N -0.434 119.354 119.800 -0.020 0.000 1.975 81 Q HA -0.103 4.368 4.340 0.218 0.000 0.205 81 Q C 2.390 178.373 176.000 -0.028 0.000 0.990 81 Q CA 1.035 56.826 55.803 -0.019 0.000 0.845 81 Q CB -0.157 28.570 28.738 -0.019 0.000 0.913 81 Q HN 0.355 nan 8.270 nan 0.000 0.420 82 L N -0.436 120.744 121.223 -0.072 0.000 2.341 82 L HA -0.055 4.416 4.340 0.218 0.000 0.214 82 L C 0.824 177.660 176.870 -0.057 0.000 1.115 82 L CA 0.337 55.128 54.840 -0.082 0.000 0.820 82 L CB -0.018 41.947 42.059 -0.158 0.000 0.944 82 L HN 0.205 nan 8.230 nan 0.000 0.452 83 K N -1.138 119.245 120.400 -0.029 0.000 7.487 83 K HA -0.185 4.266 4.320 0.218 0.000 0.481 83 K C 0.672 177.329 176.600 0.095 0.000 0.360 83 K CA 2.177 58.495 56.287 0.052 0.000 1.960 83 K CB -1.878 30.651 32.500 0.050 0.000 0.652 83 K HN 0.533 nan 8.250 nan 0.000 0.846 84 T N -0.952 113.611 114.554 0.015 0.000 2.863 84 T HA 0.753 5.234 4.350 0.218 0.000 0.285 84 T C -0.190 174.447 174.700 -0.104 0.000 1.009 84 T CA -0.685 61.452 62.100 0.062 0.000 0.989 84 T CB 2.565 71.486 68.868 0.088 0.000 1.004 84 T HN 0.004 nan 8.240 nan 0.000 0.455 85 V N 2.756 122.645 119.914 -0.041 0.000 2.531 85 V HA 0.352 4.603 4.120 0.218 0.000 0.301 85 V C 0.103 176.395 176.094 0.331 0.000 1.034 85 V CA -0.669 61.623 62.300 -0.013 0.000 0.865 85 V CB 1.866 33.487 31.823 -0.338 0.000 0.995 85 V HN 1.014 nan 8.190 nan 0.000 0.424 86 D N 3.121 123.632 120.400 0.186 0.000 2.201 86 D HA 0.211 4.982 4.640 0.218 0.000 0.209 86 D C 0.222 176.596 176.300 0.123 0.000 0.961 86 D CA 1.416 55.469 54.000 0.089 0.000 0.861 86 D CB 0.885 41.717 40.800 0.053 0.000 0.997 86 D HN 0.404 nan 8.370 nan 0.000 0.486 87 I N 0.929 121.655 120.570 0.260 0.000 2.569 87 I HA 0.215 4.516 4.170 0.218 0.000 0.290 87 I C -1.197 175.120 176.117 0.332 0.000 1.088 87 I CA -0.906 60.558 61.300 0.274 0.000 1.047 87 I CB 2.978 41.081 38.000 0.172 0.000 1.237 87 I HN -0.217 nan 8.210 nan 0.000 0.421 88 L N 7.671 129.121 121.223 0.379 0.000 2.313 88 L HA 0.669 5.139 4.340 0.218 0.000 0.283 88 L C -1.173 175.746 176.870 0.083 0.000 1.013 88 L CA -0.061 54.893 54.840 0.190 0.000 0.816 88 L CB 1.183 43.323 42.059 0.135 0.000 1.236 88 L HN 0.440 nan 8.230 nan 0.000 0.419 89 I N 5.168 125.733 120.570 -0.009 0.000 2.382 89 I HA 0.379 4.680 4.170 0.218 0.000 0.286 89 I C -0.463 175.632 176.117 -0.036 0.000 1.002 89 I CA -0.457 60.762 61.300 -0.135 0.000 1.135 89 I CB 1.268 38.922 38.000 -0.577 0.000 1.288 89 I HN 0.538 nan 8.210 nan 0.000 0.448 90 N N 5.358 124.084 118.700 0.042 0.000 2.462 90 N HA 0.283 5.154 4.740 0.218 0.000 0.242 90 N C 0.627 176.247 175.510 0.183 0.000 1.010 90 N CA -0.009 53.119 53.050 0.131 0.000 0.939 90 N CB 1.920 40.480 38.487 0.121 0.000 1.127 90 N HN 0.884 nan 8.380 nan 0.000 0.509 91 G N 0.023 109.000 108.800 0.294 0.000 3.228 91 G HA2 0.236 4.327 3.960 0.218 0.000 0.245 91 G HA3 0.236 4.327 3.960 0.218 0.000 0.245 91 G C 0.449 175.516 174.900 0.278 0.000 1.051 91 G CA -0.111 45.216 45.100 0.378 0.000 0.809 91 G HN 0.597 nan 8.290 nan 0.000 0.531 92 A N 0.181 123.127 122.820 0.210 0.000 2.462 92 A HA 0.691 5.141 4.320 0.218 0.000 0.243 92 A C 0.564 178.228 177.584 0.132 0.000 1.076 92 A CA 0.534 52.662 52.037 0.152 0.000 0.773 92 A CB 0.485 19.549 19.000 0.107 0.000 1.010 92 A HN 1.058 nan 8.150 nan 0.000 0.493 93 G N 0.315 109.190 108.800 0.125 0.000 2.755 93 G HA2 0.513 4.604 3.960 0.218 0.000 0.297 93 G HA3 0.513 4.604 3.960 0.218 0.000 0.297 93 G C -1.373 173.605 174.900 0.129 0.000 1.441 93 G CA -0.406 44.779 45.100 0.141 0.000 0.964 93 G HN 0.874 nan 8.290 nan 0.000 0.540 94 I N 1.842 122.501 120.570 0.147 0.000 2.608 94 I HA 0.618 4.919 4.170 0.218 0.000 0.295 94 I C -1.171 175.014 176.117 0.113 0.000 1.049 94 I CA -1.314 60.048 61.300 0.103 0.000 1.063 94 I CB 2.066 40.115 38.000 0.082 0.000 1.248 94 I HN 0.410 nan 8.210 nan 0.000 0.424 95 L N 7.059 128.242 121.223 -0.067 0.000 2.318 95 L HA 0.512 4.983 4.340 0.218 0.000 0.277 95 L C -1.753 175.024 176.870 -0.155 0.000 1.008 95 L CA -0.065 54.577 54.840 -0.329 0.000 0.846 95 L CB 0.682 42.273 42.059 -0.779 0.000 1.220 95 L HN 0.586 nan 8.230 nan 0.000 0.423 96 D N 2.572 122.945 120.400 -0.045 0.000 2.229 96 D HA 0.059 4.830 4.640 0.218 0.000 0.209 96 D C -0.444 175.922 176.300 0.110 0.000 1.295 96 D CA -0.299 53.718 54.000 0.027 0.000 0.913 96 D CB 1.031 41.855 40.800 0.040 0.000 1.581 96 D HN 0.395 nan 8.370 nan 0.000 0.502 97 D N 0.343 120.835 120.400 0.153 0.000 2.340 97 D HA 0.082 4.853 4.640 0.218 0.000 0.220 97 D C 1.373 177.918 176.300 0.408 0.000 1.039 97 D CA 0.392 54.560 54.000 0.280 0.000 0.866 97 D CB 0.127 41.124 40.800 0.328 0.000 0.913 97 D HN 0.569 nan 8.370 nan 0.000 0.523 98 H N -0.424 118.736 119.070 0.149 0.000 2.529 98 H HA 0.111 4.797 4.556 0.218 0.000 0.277 98 H C 0.289 175.678 175.328 0.102 0.000 0.999 98 H CA 0.381 56.494 56.048 0.108 0.000 1.256 98 H CB 0.472 30.274 29.762 0.067 0.000 1.402 98 H HN 0.109 nan 8.280 nan 0.000 0.566 99 Q N 1.122 121.058 119.800 0.226 0.000 2.626 99 Q HA 0.170 4.641 4.340 0.218 0.000 0.239 99 Q C 0.569 176.656 176.000 0.146 0.000 1.101 99 Q CA -0.282 55.613 55.803 0.153 0.000 0.918 99 Q CB 1.248 30.056 28.738 0.116 0.000 1.151 99 Q HN 0.444 nan 8.270 nan 0.000 0.531 100 I N 0.357 121.021 120.570 0.155 0.000 2.113 100 I HA -0.298 4.003 4.170 0.218 0.000 0.238 100 I C 1.664 177.840 176.117 0.099 0.000 1.070 100 I CA 1.351 62.738 61.300 0.146 0.000 1.332 100 I CB 0.185 38.288 38.000 0.171 0.000 1.044 100 I HN 0.475 nan 8.210 nan 0.000 0.402 101 E N 0.398 120.645 120.200 0.079 0.000 2.077 101 E HA -0.231 4.250 4.350 0.218 0.000 0.193 101 E C 2.233 178.859 176.600 0.044 0.000 0.989 101 E CA 1.126 57.557 56.400 0.051 0.000 0.800 101 E CB -0.151 29.571 29.700 0.037 0.000 0.746 101 E HN 0.224 nan 8.360 nan 0.000 0.452 102 R N -0.182 120.349 120.500 0.052 0.000 2.075 102 R HA -0.092 4.378 4.340 0.218 0.000 0.232 102 R C 2.083 178.416 176.300 0.055 0.000 1.126 102 R CA 1.727 57.853 56.100 0.043 0.000 0.963 102 R CB -0.299 30.029 30.300 0.047 0.000 0.858 102 R HN 0.130 nan 8.270 nan 0.000 0.435 103 T N 1.117 115.719 114.554 0.080 0.000 2.607 103 T HA -0.187 4.294 4.350 0.218 0.000 0.267 103 T C 1.761 176.507 174.700 0.077 0.000 1.049 103 T CA 1.912 64.071 62.100 0.098 0.000 1.162 103 T CB -0.194 68.749 68.868 0.126 0.000 0.863 103 T HN 0.201 nan 8.240 nan 0.000 0.424 104 I N 1.122 121.734 120.570 0.071 0.000 2.252 104 I HA -0.155 4.146 4.170 0.218 0.000 0.245 104 I C 2.909 179.054 176.117 0.047 0.000 1.102 104 I CA 1.066 62.417 61.300 0.086 0.000 1.385 104 I CB -0.505 37.547 38.000 0.087 0.000 1.064 104 I HN 0.199 nan 8.210 nan 0.000 0.414 105 A N 0.986 123.810 122.820 0.007 0.000 1.902 105 A HA -0.158 4.293 4.320 0.218 0.000 0.217 105 A C 2.310 179.873 177.584 -0.034 0.000 1.181 105 A CA 1.548 53.561 52.037 -0.039 0.000 0.623 105 A CB -0.681 18.297 19.000 -0.037 0.000 0.818 105 A HN 0.367 nan 8.150 nan 0.000 0.443 106 I N -0.513 120.058 120.570 0.001 0.000 2.235 106 I HA -0.169 4.131 4.170 0.218 0.000 0.241 106 I C 2.025 178.162 176.117 0.033 0.000 1.085 106 I CA 1.104 62.409 61.300 0.008 0.000 1.378 106 I CB -0.380 37.636 38.000 0.027 0.000 1.076 106 I HN 0.255 nan 8.210 nan 0.000 0.415 107 N N 0.215 118.948 118.700 0.055 0.000 2.188 107 N HA -0.147 4.724 4.740 0.218 0.000 0.184 107 N C 1.388 176.964 175.510 0.109 0.000 1.018 107 N CA 1.350 54.433 53.050 0.055 0.000 0.858 107 N CB -0.098 38.388 38.487 -0.002 0.000 0.989 107 N HN 0.277 nan 8.380 nan 0.000 0.426 108 F N 0.613 120.511 119.950 -0.086 0.000 2.522 108 F HA 0.208 4.864 4.527 0.214 0.000 0.275 108 F C 1.975 177.683 175.800 -0.153 0.000 0.890 108 F CA 0.718 58.646 58.000 -0.120 0.000 1.157 108 F CB -0.713 38.218 39.000 -0.115 0.000 1.117 108 F HN -0.175 nan 8.300 nan 0.000 0.787 109 T N 0.687 115.037 114.554 -0.340 0.000 2.684 109 T HA -0.085 4.395 4.350 0.218 0.000 0.267 109 T C 2.129 176.673 174.700 -0.261 0.000 1.036 109 T CA 1.716 63.535 62.100 -0.469 0.000 1.148 109 T CB -1.258 67.409 68.868 -0.335 0.000 0.863 109 T HN 0.422 nan 8.240 nan 0.000 0.436 110 G N 1.273 109.990 108.800 -0.138 0.000 2.446 110 G HA2 -0.169 3.922 3.960 0.218 0.000 0.217 110 G HA3 -0.169 3.922 3.960 0.218 0.000 0.217 110 G C 1.539 176.415 174.900 -0.040 0.000 1.168 110 G CA 0.792 45.841 45.100 -0.085 0.000 0.771 110 G HN 0.473 nan 8.290 nan 0.000 0.551 111 L N 0.522 121.735 121.223 -0.016 0.000 2.012 111 L HA -0.098 4.373 4.340 0.218 0.000 0.210 111 L C 2.918 179.766 176.870 -0.037 0.000 1.073 111 L CA 1.226 56.084 54.840 0.029 0.000 0.748 111 L CB -0.197 41.907 42.059 0.076 0.000 0.891 111 L HN 0.113 nan 8.230 nan 0.000 0.431 112 V N 0.244 120.011 119.914 -0.244 0.000 2.407 112 V HA -0.265 3.986 4.120 0.218 0.000 0.248 112 V C 2.216 178.202 176.094 -0.180 0.000 1.055 112 V CA 1.931 63.953 62.300 -0.464 0.000 1.049 112 V CB -0.873 30.485 31.823 -0.775 0.000 0.662 112 V HN 0.520 nan 8.190 nan 0.000 0.455 113 N N -0.123 118.497 118.700 -0.133 0.000 2.250 113 N HA -0.089 4.782 4.740 0.218 0.000 0.181 113 N C 1.953 177.473 175.510 0.017 0.000 1.017 113 N CA 1.670 54.683 53.050 -0.061 0.000 0.866 113 N CB -0.491 37.953 38.487 -0.072 0.000 0.985 113 N HN 0.440 nan 8.380 nan 0.000 0.429 114 T N 0.318 114.909 114.554 0.062 0.000 2.708 114 T HA -0.098 4.382 4.350 0.218 0.000 0.266 114 T C 1.857 176.594 174.700 0.062 0.000 1.037 114 T CA 1.707 63.868 62.100 0.103 0.000 1.146 114 T CB -0.648 68.312 68.868 0.155 0.000 0.865 114 T HN 0.274 nan 8.240 nan 0.000 0.435 115 T N 1.971 116.584 114.554 0.098 0.000 2.684 115 T HA -0.139 4.342 4.350 0.218 0.000 0.267 115 T C 2.260 177.029 174.700 0.114 0.000 1.036 115 T CA 1.772 63.959 62.100 0.145 0.000 1.148 115 T CB -0.796 68.261 68.868 0.315 0.000 0.863 115 T HN 0.408 nan 8.240 nan 0.000 0.436 116 T N 1.699 116.311 114.554 0.096 0.000 2.867 116 T HA 0.040 4.521 4.350 0.218 0.000 0.268 116 T C 2.369 177.068 174.700 -0.003 0.000 1.057 116 T CA 1.024 63.157 62.100 0.056 0.000 1.136 116 T CB -0.444 68.442 68.868 0.030 0.000 0.874 116 T HN 0.447 nan 8.240 nan 0.000 0.466 117 A N 1.061 123.880 122.820 -0.003 0.000 1.873 117 A HA 0.086 4.536 4.320 0.218 0.000 0.215 117 A C 2.255 179.820 177.584 -0.031 0.000 1.186 117 A CA 0.976 53.002 52.037 -0.019 0.000 0.616 117 A CB -0.746 18.272 19.000 0.030 0.000 0.823 117 A HN 0.501 nan 8.150 nan 0.000 0.442 118 I N -0.339 120.208 120.570 -0.039 0.000 2.614 118 I HA -0.148 4.153 4.170 0.218 0.000 0.258 118 I C 1.840 177.864 176.117 -0.154 0.000 1.189 118 I CA 0.547 61.761 61.300 -0.144 0.000 1.462 118 I CB 0.052 37.800 38.000 -0.420 0.000 1.092 118 I HN 0.199 nan 8.210 nan 0.000 0.442 119 L N 0.236 121.435 121.223 -0.040 0.000 2.191 119 L HA -0.240 4.230 4.340 0.218 0.000 0.212 119 L C 1.937 178.754 176.870 -0.088 0.000 1.103 119 L CA 1.639 56.498 54.840 0.031 0.000 0.769 119 L CB -1.380 40.710 42.059 0.053 0.000 0.908 119 L HN 0.285 nan 8.230 nan 0.000 0.438 120 D N -0.233 119.999 120.400 -0.281 0.000 2.158 120 D HA -0.224 4.547 4.640 0.218 0.000 0.197 120 D C 1.934 177.862 176.300 -0.620 0.000 0.995 120 D CA 1.464 55.148 54.000 -0.526 0.000 0.846 120 D CB 0.008 40.297 40.800 -0.851 0.000 0.941 120 D HN 0.317 nan 8.370 nan 0.000 0.456 121 F N -2.246 117.506 119.950 -0.330 0.000 2.656 121 F HA 0.122 4.780 4.527 0.219 0.000 0.291 121 F C 1.695 177.464 175.800 -0.052 0.000 1.122 121 F CA -0.175 57.560 58.000 -0.442 0.000 1.427 121 F CB -0.092 38.131 39.000 -1.295 0.000 1.125 121 F HN 0.015 nan 8.300 nan 0.000 0.583 122 W N 0.115 121.415 121.300 -0.001 0.000 2.735 122 W HA 0.167 4.957 4.660 0.216 0.000 0.264 122 W C 0.541 177.072 176.519 0.020 0.000 1.233 122 W CA -0.107 57.272 57.345 0.057 0.000 1.408 122 W CB -0.606 28.915 29.460 0.102 0.000 1.038 122 W HN -0.284 nan 8.180 nan 0.000 0.603 123 D N 1.867 122.387 120.400 0.200 0.000 2.520 123 D HA -0.086 4.685 4.640 0.218 0.000 0.243 123 D C 1.489 177.832 176.300 0.072 0.000 1.160 123 D CA 0.609 54.672 54.000 0.105 0.000 0.877 123 D CB 1.079 41.904 40.800 0.041 0.000 1.150 123 D HN 0.246 nan 8.370 nan 0.000 0.494 124 K N 3.985 124.417 120.400 0.054 0.000 2.147 124 K HA -0.161 4.290 4.320 0.218 0.000 0.205 124 K C 1.678 178.290 176.600 0.021 0.000 1.049 124 K CA 0.895 57.202 56.287 0.033 0.000 0.936 124 K CB 0.023 32.533 32.500 0.017 0.000 0.722 124 K HN 0.257 nan 8.250 nan 0.000 0.446 125 R N 1.111 121.620 120.500 0.016 0.000 2.139 125 R HA -0.083 4.388 4.340 0.218 0.000 0.243 125 R C 1.222 177.523 176.300 0.001 0.000 1.145 125 R CA 1.798 57.902 56.100 0.006 0.000 0.976 125 R CB -0.194 30.108 30.300 0.003 0.000 0.866 125 R HN 0.293 nan 8.270 nan 0.000 0.449 126 K N -0.481 119.918 120.400 -0.001 0.000 2.469 126 K HA 0.166 4.617 4.320 0.218 0.000 0.201 126 K C 0.659 177.262 176.600 0.004 0.000 1.028 126 K CA 0.421 56.701 56.287 -0.011 0.000 1.170 126 K CB 0.986 33.464 32.500 -0.037 0.000 0.874 126 K HN 0.317 nan 8.250 nan 0.000 0.507 127 G N 1.036 109.846 108.800 0.017 0.000 2.162 127 G HA2 -0.282 3.809 3.960 0.218 0.000 0.260 127 G HA3 -0.282 3.809 3.960 0.218 0.000 0.260 127 G C 0.508 175.437 174.900 0.049 0.000 0.976 127 G CA -0.078 45.039 45.100 0.027 0.000 0.655 127 G HN 0.534 nan 8.290 nan 0.000 0.533 128 G N 0.101 108.940 108.800 0.065 0.000 2.636 128 G HA2 0.513 4.604 3.960 0.218 0.000 0.246 128 G HA3 0.513 4.604 3.960 0.218 0.000 0.246 128 G C -0.406 174.553 174.900 0.098 0.000 1.216 128 G CA -0.074 45.096 45.100 0.118 0.000 0.854 128 G HN 0.184 nan 8.290 nan 0.000 0.572 129 P HA 0.160 nan 4.420 nan 0.000 0.249 129 P C 1.062 178.321 177.300 -0.068 0.000 1.229 129 P CA 0.973 64.092 63.100 0.031 0.000 0.788 129 P CB 0.128 31.859 31.700 0.051 0.000 1.072 130 G N -0.782 107.972 108.800 -0.077 0.000 2.760 130 G HA2 0.249 4.340 3.960 0.218 0.000 0.246 130 G HA3 0.249 4.340 3.960 0.218 0.000 0.246 130 G C -0.278 174.160 174.900 -0.770 0.000 1.359 130 G CA -0.607 44.357 45.100 -0.226 0.000 0.861 130 G HN 0.629 nan 8.290 nan 0.000 0.541 131 G N -1.832 106.452 108.800 -0.860 0.000 2.356 131 G HA2 0.639 4.730 3.960 0.218 0.000 0.294 131 G HA3 0.639 4.730 3.960 0.218 0.000 0.294 131 G C -1.417 173.013 174.900 -0.784 0.000 1.423 131 G CA -0.215 43.866 45.100 -1.698 0.000 0.806 131 G HN 1.270 nan 8.290 nan 0.000 0.527 132 I N 0.519 120.736 120.570 -0.588 0.000 2.465 132 I HA 0.502 4.803 4.170 0.218 0.000 0.291 132 I C -0.441 175.734 176.117 0.097 0.000 1.014 132 I CA -0.759 60.478 61.300 -0.104 0.000 1.093 132 I CB 2.121 40.133 38.000 0.021 0.000 1.267 132 I HN 0.238 nan 8.210 nan 0.000 0.431 133 I N 5.234 125.826 120.570 0.037 0.000 2.406 133 I HA 0.547 4.848 4.170 0.218 0.000 0.290 133 I C -0.033 175.887 176.117 -0.329 0.000 0.999 133 I CA -0.596 60.718 61.300 0.023 0.000 1.124 133 I CB 1.932 40.000 38.000 0.114 0.000 1.289 133 I HN 0.602 nan 8.210 nan 0.000 0.441 134 A N 6.045 128.693 122.820 -0.287 0.000 2.256 134 A HA 0.556 5.007 4.320 0.218 0.000 0.317 134 A C -0.658 176.849 177.584 -0.129 0.000 1.318 134 A CA -0.648 51.146 52.037 -0.405 0.000 0.894 134 A CB 0.226 19.146 19.000 -0.134 0.000 1.165 134 A HN 0.666 nan 8.150 nan 0.000 0.525 135 N N 2.280 120.915 118.700 -0.109 0.000 2.437 135 N HA 0.319 5.190 4.740 0.218 0.000 0.259 135 N C -0.486 175.036 175.510 0.020 0.000 0.983 135 N CA -0.184 52.869 53.050 0.005 0.000 0.937 135 N CB 1.276 39.784 38.487 0.036 0.000 1.122 135 N HN 0.605 nan 8.380 nan 0.000 0.499 136 I N 2.686 123.300 120.570 0.074 0.000 2.406 136 I HA 0.044 4.345 4.170 0.218 0.000 0.293 136 I C 0.862 177.006 176.117 0.046 0.000 1.101 136 I CA -0.300 61.045 61.300 0.075 0.000 1.334 136 I CB -0.114 38.015 38.000 0.214 0.000 1.421 136 I HN 0.442 nan 8.210 nan 0.000 0.513 137 C N 3.484 122.781 119.300 -0.004 0.000 3.120 137 C HA 0.599 5.189 4.460 0.218 0.000 0.097 137 C C 0.842 175.779 174.990 -0.089 0.000 2.320 137 C CA -0.164 58.819 59.018 -0.058 0.000 1.403 137 C CB 0.755 28.445 27.740 -0.083 0.000 2.276 137 C HN 0.811 nan 8.230 nan 0.000 0.375 138 S N -1.185 114.405 115.700 -0.183 0.000 2.756 138 S HA 0.165 4.766 4.470 0.218 0.000 0.295 138 S C 0.039 174.337 174.600 -0.503 0.000 0.945 138 S CA 0.083 58.153 58.200 -0.217 0.000 0.838 138 S CB 0.370 63.472 63.200 -0.163 0.000 1.042 138 S HN 1.164 nan 8.310 nan 0.000 0.467 139 V N 2.017 121.656 119.914 -0.458 0.000 2.720 139 V HA 0.003 4.254 4.120 0.218 0.000 0.256 139 V C 2.360 178.197 176.094 -0.429 0.000 1.082 139 V CA 2.392 64.293 62.300 -0.665 0.000 1.101 139 V CB -2.033 29.683 31.823 -0.178 0.000 0.693 139 V HN 1.169 nan 8.190 nan 0.000 0.479 140 T N -1.774 112.645 114.554 -0.225 0.000 3.007 140 T HA 0.059 4.540 4.350 0.218 0.000 0.270 140 T C 1.799 176.426 174.700 -0.123 0.000 1.107 140 T CA 1.229 63.272 62.100 -0.094 0.000 1.118 140 T CB -0.539 68.334 68.868 0.008 0.000 0.889 140 T HN 0.631 nan 8.240 nan 0.000 0.506 141 G N -0.366 108.294 108.800 -0.233 0.000 2.712 141 G HA2 0.208 4.299 3.960 0.218 0.000 0.212 141 G HA3 0.208 4.299 3.960 0.218 0.000 0.212 141 G C 0.844 175.854 174.900 0.183 0.000 1.142 141 G CA -0.039 44.997 45.100 -0.106 0.000 0.789 141 G HN 0.472 nan 8.290 nan 0.000 0.535 142 F N 0.962 120.996 119.950 0.141 0.000 2.148 142 F HA 0.271 4.928 4.527 0.217 0.000 0.285 142 F C 0.644 176.513 175.800 0.115 0.000 1.092 142 F CA -0.441 57.690 58.000 0.219 0.000 1.218 142 F CB -0.762 38.353 39.000 0.192 0.000 1.059 142 F HN -0.040 nan 8.300 nan 0.000 0.490 143 N N -0.829 118.025 118.700 0.257 0.000 2.352 143 N HA 0.560 5.430 4.740 0.218 0.000 0.291 143 N C -0.861 174.706 175.510 0.094 0.000 1.040 143 N CA -0.349 52.790 53.050 0.148 0.000 0.864 143 N CB 2.002 40.573 38.487 0.141 0.000 1.440 143 N HN 0.156 nan 8.380 nan 0.000 0.483 144 A N 1.738 124.608 122.820 0.083 0.000 2.425 144 A HA 0.346 4.797 4.320 0.218 0.000 0.242 144 A C 0.109 177.736 177.584 0.071 0.000 1.077 144 A CA -0.235 51.842 52.037 0.066 0.000 0.781 144 A CB -0.094 18.947 19.000 0.068 0.000 1.020 144 A HN 0.743 nan 8.150 nan 0.000 0.494 145 I N 3.396 123.992 120.570 0.044 0.000 2.406 145 I HA 0.052 4.353 4.170 0.218 0.000 0.293 145 I C 1.566 177.655 176.117 -0.046 0.000 1.101 145 I CA -0.079 61.205 61.300 -0.027 0.000 1.334 145 I CB 0.208 38.201 38.000 -0.012 0.000 1.421 145 I HN 0.892 nan 8.210 nan 0.000 0.513 146 H N 4.562 123.671 119.070 0.065 0.000 2.547 146 H HA -0.048 4.638 4.556 0.218 0.000 0.272 146 H C 0.960 176.347 175.328 0.097 0.000 0.989 146 H CA 0.508 56.588 56.048 0.054 0.000 1.214 146 H CB 0.029 29.817 29.762 0.043 0.000 1.389 146 H HN 0.581 nan 8.280 nan 0.000 0.577 147 Q N 1.496 121.212 119.800 -0.140 0.000 2.378 147 Q HA 0.038 4.509 4.340 0.218 0.000 0.205 147 Q C 1.074 177.172 176.000 0.164 0.000 0.954 147 Q CA 0.877 56.730 55.803 0.084 0.000 0.901 147 Q CB 0.525 29.280 28.738 0.029 0.000 0.981 147 Q HN 0.486 nan 8.270 nan 0.000 0.483 148 V N -2.413 117.567 119.914 0.110 0.000 2.260 148 V HA 0.339 4.590 4.120 0.218 0.000 0.263 148 V C -2.248 173.906 176.094 0.100 0.000 1.036 148 V CA -1.644 60.739 62.300 0.137 0.000 0.874 148 V CB 0.820 32.682 31.823 0.065 0.000 1.116 148 V HN -0.033 nan 8.190 nan 0.000 0.454 149 P HA -0.017 nan 4.420 nan 0.000 0.222 149 P C 1.462 178.686 177.300 -0.128 0.000 1.153 149 P CA 0.889 63.932 63.100 -0.094 0.000 0.798 149 P CB 0.722 32.259 31.700 -0.272 0.000 0.796 150 V N -0.711 119.139 119.914 -0.107 0.000 2.346 150 V HA -0.215 4.036 4.120 0.218 0.000 0.244 150 V C 2.627 178.719 176.094 -0.003 0.000 1.037 150 V CA 1.394 63.648 62.300 -0.076 0.000 1.029 150 V CB -1.566 30.250 31.823 -0.012 0.000 0.663 150 V HN -0.054 nan 8.190 nan 0.000 0.454 151 Y N 1.920 122.188 120.300 -0.053 0.000 2.069 151 Y HA -0.326 4.356 4.550 0.220 0.000 0.278 151 Y C 2.751 178.604 175.900 -0.078 0.000 1.175 151 Y CA 2.213 60.275 58.100 -0.063 0.000 1.134 151 Y CB -0.479 37.925 38.460 -0.092 0.000 0.965 151 Y HN 0.234 nan 8.280 nan 0.000 0.498 152 S N 0.398 116.053 115.700 -0.074 0.000 2.382 152 S HA -0.188 4.413 4.470 0.218 0.000 0.228 152 S C 2.258 176.748 174.600 -0.183 0.000 1.027 152 S CA 0.997 59.106 58.200 -0.152 0.000 0.991 152 S CB -0.865 62.331 63.200 -0.008 0.000 0.823 152 S HN 0.651 nan 8.310 nan 0.000 0.469 153 A N 2.040 124.773 122.820 -0.146 0.000 1.902 153 A HA -0.107 4.344 4.320 0.218 0.000 0.217 153 A C 2.395 179.851 177.584 -0.213 0.000 1.181 153 A CA 1.946 53.893 52.037 -0.150 0.000 0.623 153 A CB -1.008 17.915 19.000 -0.128 0.000 0.818 153 A HN 0.623 nan 8.150 nan 0.000 0.443 154 S N -0.302 115.268 115.700 -0.217 0.000 2.382 154 S HA -0.154 4.447 4.470 0.218 0.000 0.228 154 S C 1.825 176.237 174.600 -0.314 0.000 1.027 154 S CA 1.373 59.438 58.200 -0.225 0.000 0.991 154 S CB -0.232 62.898 63.200 -0.116 0.000 0.823 154 S HN 0.437 nan 8.310 nan 0.000 0.469 155 K N 1.936 122.113 120.400 -0.372 0.000 2.103 155 K HA 0.267 4.718 4.320 0.218 0.000 0.204 155 K C 2.515 178.967 176.600 -0.246 0.000 1.052 155 K CA 1.149 57.236 56.287 -0.334 0.000 0.945 155 K CB -1.186 31.053 32.500 -0.435 0.000 0.722 155 K HN 0.497 nan 8.250 nan 0.000 0.443 156 A N 1.808 124.503 122.820 -0.208 0.000 1.908 156 A HA -0.146 4.304 4.320 0.218 0.000 0.218 156 A C 2.451 179.905 177.584 -0.215 0.000 1.181 156 A CA 2.239 54.204 52.037 -0.120 0.000 0.627 156 A CB -0.703 18.263 19.000 -0.057 0.000 0.818 156 A HN 0.291 nan 8.150 nan 0.000 0.445 157 A N -0.166 122.408 122.820 -0.410 0.000 1.917 157 A HA -0.092 4.359 4.320 0.218 0.000 0.219 157 A C 2.298 179.588 177.584 -0.491 0.000 1.182 157 A CA 2.616 54.211 52.037 -0.737 0.000 0.633 157 A CB -1.225 16.711 19.000 -1.772 0.000 0.819 157 A HN 1.126 nan 8.150 nan 0.000 0.448 158 V N -2.816 116.911 119.914 -0.312 0.000 2.649 158 V HA -0.079 4.171 4.120 0.218 0.000 0.248 158 V C 2.201 178.284 176.094 -0.019 0.000 1.054 158 V CA 1.402 63.671 62.300 -0.051 0.000 1.073 158 V CB -1.195 30.633 31.823 0.007 0.000 0.699 158 V HN 0.197 nan 8.190 nan 0.000 0.463 159 V N 1.070 120.923 119.914 -0.102 0.000 2.282 159 V HA -0.287 3.964 4.120 0.218 0.000 0.249 159 V C 2.957 178.900 176.094 -0.252 0.000 1.057 159 V CA 2.716 64.926 62.300 -0.150 0.000 1.032 159 V CB -1.028 30.714 31.823 -0.135 0.000 0.645 159 V HN 0.693 nan 8.190 nan 0.000 0.447 160 S N -0.565 115.002 115.700 -0.222 0.000 2.359 160 S HA -0.246 4.355 4.470 0.218 0.000 0.224 160 S C 1.948 176.508 174.600 -0.068 0.000 1.035 160 S CA 2.043 60.131 58.200 -0.186 0.000 1.018 160 S CB -0.505 62.643 63.200 -0.086 0.000 0.876 160 S HN 0.549 nan 8.310 nan 0.000 0.448 161 F N 2.249 122.132 119.950 -0.111 0.000 2.134 161 F HA -0.048 4.608 4.527 0.214 0.000 0.299 161 F C 2.408 178.188 175.800 -0.034 0.000 1.097 161 F CA 2.117 60.106 58.000 -0.017 0.000 1.264 161 F CB -1.060 37.988 39.000 0.080 0.000 1.001 161 F HN 0.207 nan 8.300 nan 0.000 0.479 162 T N 0.254 114.765 114.554 -0.071 0.000 2.746 162 T HA -0.200 4.281 4.350 0.218 0.000 0.267 162 T C 1.680 176.255 174.700 -0.209 0.000 1.039 162 T CA 1.825 63.832 62.100 -0.155 0.000 1.142 162 T CB -0.621 68.215 68.868 -0.053 0.000 0.866 162 T HN 0.387 nan 8.240 nan 0.000 0.444 163 N N 0.753 119.320 118.700 -0.222 0.000 2.104 163 N HA -0.100 4.771 4.740 0.218 0.000 0.190 163 N C 2.054 177.448 175.510 -0.193 0.000 1.024 163 N CA 1.363 54.276 53.050 -0.229 0.000 0.853 163 N CB -0.107 38.179 38.487 -0.336 0.000 1.008 163 N HN 0.207 nan 8.380 nan 0.000 0.424 164 S N 0.703 116.276 115.700 -0.213 0.000 2.383 164 S HA 0.015 4.616 4.470 0.218 0.000 0.227 164 S C 1.929 176.387 174.600 -0.237 0.000 1.026 164 S CA 0.529 58.615 58.200 -0.190 0.000 0.981 164 S CB -0.157 62.949 63.200 -0.158 0.000 0.818 164 S HN 0.240 nan 8.310 nan 0.000 0.472 165 L N 1.156 122.158 121.223 -0.369 0.000 2.012 165 L HA -0.201 4.270 4.340 0.218 0.000 0.210 165 L C 2.824 179.603 176.870 -0.152 0.000 1.073 165 L CA 1.408 56.068 54.840 -0.300 0.000 0.748 165 L CB -0.735 41.120 42.059 -0.341 0.000 0.891 165 L HN 0.351 nan 8.230 nan 0.000 0.431 166 A N 0.148 122.889 122.820 -0.131 0.000 1.902 166 A HA -0.239 4.211 4.320 0.218 0.000 0.217 166 A C 2.237 179.782 177.584 -0.064 0.000 1.181 166 A CA 1.814 53.808 52.037 -0.072 0.000 0.623 166 A CB -0.385 18.579 19.000 -0.060 0.000 0.818 166 A HN 0.348 nan 8.150 nan 0.000 0.443 167 K N -0.350 120.003 120.400 -0.078 0.000 2.209 167 K HA 0.002 4.453 4.320 0.218 0.000 0.204 167 K C 1.383 177.953 176.600 -0.050 0.000 1.048 167 K CA 1.086 57.338 56.287 -0.059 0.000 0.940 167 K CB -0.302 32.163 32.500 -0.058 0.000 0.729 167 K HN 0.476 nan 8.250 nan 0.000 0.451 168 L N 0.146 121.333 121.223 -0.060 0.000 2.554 168 L HA 0.059 4.530 4.340 0.218 0.000 0.226 168 L C 2.260 179.114 176.870 -0.028 0.000 1.137 168 L CA -0.086 54.729 54.840 -0.042 0.000 0.863 168 L CB -0.357 41.672 42.059 -0.050 0.000 0.985 168 L HN 0.147 nan 8.230 nan 0.000 0.451 169 A N 1.377 124.179 122.820 -0.029 0.000 1.927 169 A HA -0.160 4.291 4.320 0.218 0.000 0.220 169 A C -0.143 177.432 177.584 -0.015 0.000 1.185 169 A CA 1.764 53.789 52.037 -0.019 0.000 0.639 169 A CB -1.633 17.355 19.000 -0.019 0.000 0.820 169 A HN 0.282 nan 8.150 nan 0.000 0.451 170 P HA -0.074 nan 4.420 nan 0.000 0.220 170 P C 1.102 178.398 177.300 -0.008 0.000 1.148 170 P CA 0.881 63.973 63.100 -0.013 0.000 0.803 170 P CB -0.065 31.627 31.700 -0.013 0.000 0.782 171 I N -0.850 119.716 120.570 -0.007 0.000 2.400 171 I HA -0.112 4.189 4.170 0.218 0.000 0.248 171 I C 2.207 178.327 176.117 0.005 0.000 1.109 171 I CA 1.748 63.047 61.300 -0.001 0.000 1.425 171 I CB -1.114 36.886 38.000 -0.001 0.000 1.094 171 I HN 0.010 nan 8.210 nan 0.000 0.425 172 T N -2.863 111.696 114.554 0.009 0.000 3.044 172 T HA 0.290 4.770 4.350 0.218 0.000 0.255 172 T C 1.726 176.443 174.700 0.028 0.000 1.073 172 T CA 0.492 62.609 62.100 0.027 0.000 1.125 172 T CB 0.188 69.080 68.868 0.040 0.000 0.908 172 T HN 0.435 nan 8.240 nan 0.000 0.480 173 G N 0.774 109.576 108.800 0.004 0.000 2.159 173 G HA2 -0.206 3.885 3.960 0.218 0.000 0.256 173 G HA3 -0.206 3.885 3.960 0.218 0.000 0.256 173 G C 0.020 174.893 174.900 -0.046 0.000 0.977 173 G CA 0.020 45.108 45.100 -0.020 0.000 0.652 173 G HN 0.753 nan 8.290 nan 0.000 0.531 174 V N 2.374 122.283 119.914 -0.008 0.000 2.347 174 V HA 0.645 4.896 4.120 0.218 0.000 0.280 174 V C 0.886 176.975 176.094 -0.009 0.000 1.021 174 V CA 0.063 62.359 62.300 -0.007 0.000 0.847 174 V CB 1.260 33.166 31.823 0.139 0.000 0.990 174 V HN 0.633 nan 8.190 nan 0.000 0.444 175 T N 2.248 116.786 114.554 -0.026 0.000 2.902 175 T HA 0.891 5.371 4.350 0.218 0.000 0.280 175 T C -0.187 174.525 174.700 0.021 0.000 0.992 175 T CA -0.403 61.706 62.100 0.014 0.000 1.015 175 T CB 2.057 70.952 68.868 0.046 0.000 1.044 175 T HN 1.154 nan 8.240 nan 0.000 0.520 176 A N 1.296 124.138 122.820 0.036 0.000 2.589 176 A HA 0.747 5.198 4.320 0.218 0.000 0.296 176 A C -1.606 175.992 177.584 0.024 0.000 1.062 176 A CA -1.217 50.778 52.037 -0.071 0.000 0.686 176 A CB 1.074 20.020 19.000 -0.090 0.000 1.282 176 A HN 1.245 nan 8.150 nan 0.000 0.404 177 Y N -0.814 119.512 120.300 0.042 0.000 2.609 177 Y HA 0.798 5.478 4.550 0.217 0.000 0.336 177 Y C -0.134 175.807 175.900 0.067 0.000 1.129 177 Y CA -0.802 57.320 58.100 0.036 0.000 1.040 177 Y CB 0.996 39.521 38.460 0.108 0.000 1.310 177 Y HN 0.899 nan 8.280 nan 0.000 0.460 178 S N 2.276 118.100 115.700 0.206 0.000 2.549 178 S HA 0.763 5.364 4.470 0.218 0.000 0.297 178 S C -1.000 173.757 174.600 0.263 0.000 1.115 178 S CA -0.713 57.573 58.200 0.143 0.000 1.059 178 S CB 1.509 64.752 63.200 0.073 0.000 1.046 178 S HN 0.568 nan 8.310 nan 0.000 0.506 179 I N 2.898 123.534 120.570 0.109 0.000 2.330 179 I HA 0.365 4.666 4.170 0.218 0.000 0.289 179 I C -0.495 175.612 176.117 -0.016 0.000 1.001 179 I CA -0.633 60.662 61.300 -0.009 0.000 1.193 179 I CB 0.832 38.538 38.000 -0.490 0.000 1.345 179 I HN 0.712 nan 8.210 nan 0.000 0.461 180 N N 8.214 126.952 118.700 0.064 0.000 2.696 180 N HA 0.317 5.187 4.740 0.218 0.000 0.246 180 N C -2.711 172.803 175.510 0.007 0.000 1.057 180 N CA -1.207 51.836 53.050 -0.011 0.000 0.867 180 N CB 2.085 40.544 38.487 -0.047 0.000 1.141 180 N HN 0.207 nan 8.380 nan 0.000 0.517 181 P HA 0.098 nan 4.420 nan 0.000 0.271 181 P C 0.727 178.047 177.300 0.033 0.000 1.216 181 P CA 0.029 63.158 63.100 0.047 0.000 0.776 181 P CB 0.886 32.635 31.700 0.081 0.000 0.881 182 G N 2.837 111.673 108.800 0.061 0.000 2.516 182 G HA2 0.278 4.369 3.960 0.218 0.000 0.276 182 G HA3 0.278 4.369 3.960 0.218 0.000 0.276 182 G C -0.165 174.773 174.900 0.063 0.000 1.390 182 G CA -0.608 44.528 45.100 0.059 0.000 1.050 182 G HN 0.388 nan 8.290 nan 0.000 0.519 183 I N 0.795 121.405 120.570 0.068 0.000 2.741 183 I HA 0.110 4.411 4.170 0.218 0.000 0.288 183 I C 0.455 176.621 176.117 0.081 0.000 1.192 183 I CA 0.623 61.968 61.300 0.075 0.000 1.426 183 I CB -0.397 37.656 38.000 0.089 0.000 1.367 183 I HN 0.110 nan 8.210 nan 0.000 0.563 184 T N 6.978 121.581 114.554 0.082 0.000 2.861 184 T HA 0.347 4.828 4.350 0.218 0.000 0.287 184 T C 0.416 175.167 174.700 0.086 0.000 1.003 184 T CA -0.782 61.370 62.100 0.085 0.000 0.977 184 T CB 1.321 70.245 68.868 0.093 0.000 0.996 184 T HN 0.342 nan 8.240 nan 0.000 0.448 185 R N 2.889 123.436 120.500 0.080 0.000 2.853 185 R HA 0.246 4.717 4.340 0.218 0.000 0.238 185 R C 1.010 177.354 176.300 0.074 0.000 1.538 185 R CA -0.056 56.091 56.100 0.078 0.000 1.166 185 R CB -0.537 29.801 30.300 0.064 0.000 1.201 185 R HN 0.785 nan 8.270 nan 0.000 0.606 186 T N -2.132 112.473 114.554 0.084 0.000 2.919 186 T HA 0.437 4.918 4.350 0.218 0.000 0.282 186 T C -1.662 173.097 174.700 0.099 0.000 1.020 186 T CA -1.771 60.376 62.100 0.078 0.000 0.994 186 T CB 1.699 70.613 68.868 0.077 0.000 1.180 186 T HN 0.071 nan 8.240 nan 0.000 0.566 187 P HA 0.051 nan 4.420 nan 0.000 0.222 187 P C 1.811 179.206 177.300 0.158 0.000 1.153 187 P CA 0.265 63.438 63.100 0.121 0.000 0.798 187 P CB -0.084 31.659 31.700 0.071 0.000 0.796 188 L N 1.141 122.427 121.223 0.105 0.000 2.013 188 L HA -0.166 4.305 4.340 0.218 0.000 0.212 188 L C 2.159 179.097 176.870 0.112 0.000 1.073 188 L CA 2.126 57.005 54.840 0.066 0.000 0.753 188 L CB -0.749 41.317 42.059 0.011 0.000 0.890 188 L HN -0.077 nan 8.230 nan 0.000 0.432 189 V N -4.101 115.908 119.914 0.159 0.000 3.608 189 V HA -0.022 4.229 4.120 0.218 0.000 0.269 189 V C 2.270 178.575 176.094 0.352 0.000 1.245 189 V CA 0.808 63.321 62.300 0.354 0.000 1.138 189 V CB -1.101 30.858 31.823 0.227 0.000 0.841 189 V HN 0.656 nan 8.190 nan 0.000 0.451 190 H N 3.490 122.653 119.070 0.155 0.000 2.252 190 H HA -0.074 4.613 4.556 0.218 0.000 0.292 190 H C 0.930 176.249 175.328 -0.016 0.000 1.082 190 H CA 2.493 58.577 56.048 0.061 0.000 1.229 190 H CB -0.550 29.235 29.762 0.038 0.000 1.353 190 H HN 0.678 nan 8.280 nan 0.000 0.488 191 T N -1.645 112.583 114.554 -0.544 0.000 2.909 191 T HA 0.510 4.991 4.350 0.218 0.000 0.299 191 T C -0.923 173.658 174.700 -0.199 0.000 1.073 191 T CA -0.370 61.383 62.100 -0.579 0.000 0.999 191 T CB 2.200 70.697 68.868 -0.619 0.000 1.098 191 T HN 0.479 nan 8.240 nan 0.000 0.477 192 F N -1.245 118.589 119.950 -0.194 0.000 2.773 192 F HA 0.681 5.340 4.527 0.219 0.000 0.314 192 F C -1.515 174.172 175.800 -0.189 0.000 1.160 192 F CA -1.442 56.453 58.000 -0.174 0.000 0.920 192 F CB 0.722 39.621 39.000 -0.169 0.000 1.323 192 F HN 0.388 nan 8.300 nan 0.000 0.457 193 N N 1.520 120.235 118.700 0.026 0.000 2.419 193 N HA 0.338 5.209 4.740 0.218 0.000 0.264 193 N C -0.549 174.991 175.510 0.050 0.000 1.031 193 N CA -0.339 52.577 53.050 -0.222 0.000 0.951 193 N CB 1.669 39.658 38.487 -0.829 0.000 1.101 193 N HN 0.850 nan 8.380 nan 0.000 0.488 194 S N 1.235 117.005 115.700 0.117 0.000 2.592 194 S HA 0.211 4.811 4.470 0.218 0.000 0.271 194 S C -0.061 174.755 174.600 0.359 0.000 1.326 194 S CA -0.882 57.463 58.200 0.241 0.000 1.024 194 S CB 0.710 64.025 63.200 0.193 0.000 0.921 194 S HN 0.596 nan 8.310 nan 0.000 0.527 195 W N 4.261 125.666 121.300 0.176 0.000 2.322 195 W HA 0.308 5.100 4.660 0.221 0.000 0.328 195 W C 0.393 176.992 176.519 0.133 0.000 1.395 195 W CA -0.528 56.918 57.345 0.169 0.000 1.267 195 W CB -0.584 28.950 29.460 0.122 0.000 1.259 195 W HN 0.759 nan 8.180 nan 0.000 0.560 196 L N 6.632 127.646 121.223 -0.348 0.000 3.839 196 L HA -0.405 4.066 4.340 0.218 0.000 0.416 196 L C 0.549 177.324 176.870 -0.159 0.000 1.195 196 L CA 0.827 55.397 54.840 -0.450 0.000 0.946 196 L CB -1.672 39.904 42.059 -0.804 0.000 1.891 196 L HN 0.570 nan 8.230 nan 0.000 0.963 197 D N -0.963 119.462 120.400 0.042 0.000 2.730 197 D HA -0.199 4.572 4.640 0.218 0.000 0.227 197 D C 1.441 177.774 176.300 0.055 0.000 1.196 197 D CA 1.086 55.146 54.000 0.100 0.000 0.620 197 D CB -0.644 40.201 40.800 0.076 0.000 1.012 197 D HN 0.634 nan 8.370 nan 0.000 0.411 198 V N -2.163 117.800 119.914 0.082 0.000 2.594 198 V HA -0.089 4.162 4.120 0.218 0.000 0.253 198 V C 0.938 177.087 176.094 0.092 0.000 1.069 198 V CA 1.653 64.010 62.300 0.094 0.000 1.082 198 V CB -0.042 31.885 31.823 0.173 0.000 0.680 198 V HN 0.174 nan 8.190 nan 0.000 0.469 199 E N 0.868 121.122 120.200 0.090 0.000 2.642 199 E HA 0.367 4.848 4.350 0.218 0.000 0.284 199 E C -2.106 174.504 176.600 0.017 0.000 1.039 199 E CA -2.115 54.318 56.400 0.055 0.000 0.777 199 E CB 1.554 31.291 29.700 0.062 0.000 1.473 199 E HN 0.233 nan 8.360 nan 0.000 0.388 200 P HA -0.085 nan 4.420 nan 0.000 0.225 200 P C 0.270 177.509 177.300 -0.103 0.000 1.148 200 P CA 0.656 63.732 63.100 -0.039 0.000 0.779 200 P CB 0.273 31.960 31.700 -0.022 0.000 0.780 201 R N -0.505 119.940 120.500 -0.091 0.000 2.515 201 R HA 0.154 4.624 4.340 0.218 0.000 0.294 201 R C 1.741 177.945 176.300 -0.159 0.000 1.021 201 R CA -0.188 55.838 56.100 -0.123 0.000 1.081 201 R CB -0.240 30.019 30.300 -0.068 0.000 1.263 201 R HN 0.014 nan 8.270 nan 0.000 0.557 202 V N 0.473 120.265 119.914 -0.204 0.000 2.407 202 V HA -0.217 4.033 4.120 0.218 0.000 0.248 202 V C 2.044 177.974 176.094 -0.275 0.000 1.055 202 V CA 2.316 64.520 62.300 -0.159 0.000 1.049 202 V CB -0.084 31.727 31.823 -0.020 0.000 0.662 202 V HN 0.428 nan 8.190 nan 0.000 0.455 203 A N 0.687 123.092 122.820 -0.693 0.000 1.877 203 A HA -0.255 4.196 4.320 0.218 0.000 0.216 203 A C 2.165 179.617 177.584 -0.219 0.000 1.186 203 A CA 1.947 53.621 52.037 -0.605 0.000 0.620 203 A CB -0.714 17.766 19.000 -0.866 0.000 0.822 203 A HN 0.867 nan 8.150 nan 0.000 0.443 204 E N 0.213 120.293 120.200 -0.200 0.000 2.077 204 E HA -0.170 4.311 4.350 0.218 0.000 0.193 204 E C 1.819 178.392 176.600 -0.046 0.000 0.989 204 E CA 1.404 57.745 56.400 -0.099 0.000 0.800 204 E CB -0.499 29.145 29.700 -0.094 0.000 0.746 204 E HN 0.572 nan 8.360 nan 0.000 0.452 205 L N 0.496 121.701 121.223 -0.029 0.000 2.141 205 L HA -0.090 4.381 4.340 0.218 0.000 0.209 205 L C 2.691 179.643 176.870 0.137 0.000 1.094 205 L CA 0.662 55.529 54.840 0.045 0.000 0.763 205 L CB -0.354 41.742 42.059 0.063 0.000 0.908 205 L HN 0.218 nan 8.230 nan 0.000 0.437 206 L N -0.357 120.939 121.223 0.122 0.000 2.093 206 L HA -0.170 4.301 4.340 0.218 0.000 0.208 206 L C 2.135 179.109 176.870 0.173 0.000 1.085 206 L CA 1.104 56.058 54.840 0.189 0.000 0.755 206 L CB -0.148 42.025 42.059 0.191 0.000 0.904 206 L HN 0.286 nan 8.230 nan 0.000 0.435 207 L N -1.377 119.901 121.223 0.092 0.000 2.599 207 L HA 0.009 4.480 4.340 0.218 0.000 0.230 207 L C 1.936 178.809 176.870 0.005 0.000 1.141 207 L CA -0.028 54.849 54.840 0.061 0.000 0.877 207 L CB -0.128 41.961 42.059 0.050 0.000 1.009 207 L HN 0.089 nan 8.230 nan 0.000 0.447 208 S N -2.009 113.658 115.700 -0.055 0.000 2.603 208 S HA 0.090 4.691 4.470 0.218 0.000 0.220 208 S C 0.532 174.867 174.600 -0.442 0.000 0.967 208 S CA 0.133 58.200 58.200 -0.222 0.000 0.920 208 S CB -0.214 62.816 63.200 -0.283 0.000 0.773 208 S HN 0.393 nan 8.310 nan 0.000 0.529 209 H N 0.763 119.853 119.070 0.034 0.000 2.651 209 H HA 0.336 5.024 4.556 0.219 0.000 0.353 209 H C -2.735 172.618 175.328 0.041 0.000 1.178 209 H CA -2.413 53.657 56.048 0.037 0.000 1.224 209 H CB -0.051 29.736 29.762 0.042 0.000 1.702 209 H HN -0.095 nan 8.280 nan 0.000 0.550 210 P HA -0.096 nan 4.420 nan 0.000 0.257 210 P C 0.045 177.409 177.300 0.107 0.000 1.153 210 P CA 0.688 63.852 63.100 0.107 0.000 0.762 210 P CB 0.164 31.924 31.700 0.101 0.000 0.743 211 T N 0.422 115.027 114.554 0.085 0.000 2.841 211 T HA 0.633 5.114 4.350 0.218 0.000 0.276 211 T C -0.404 174.339 174.700 0.072 0.000 1.003 211 T CA -0.866 61.283 62.100 0.083 0.000 0.995 211 T CB 1.460 70.377 68.868 0.082 0.000 1.260 211 T HN 0.504 nan 8.240 nan 0.000 0.581 212 Q N -0.300 119.544 119.800 0.072 0.000 2.399 212 Q HA 0.620 5.091 4.340 0.218 0.000 0.276 212 Q C -0.726 175.314 176.000 0.066 0.000 1.098 212 Q CA -1.042 54.801 55.803 0.067 0.000 0.827 212 Q CB 1.625 30.406 28.738 0.071 0.000 1.386 212 Q HN 0.808 nan 8.270 nan 0.000 0.443 213 T N -0.761 113.828 114.554 0.059 0.000 2.849 213 T HA 0.153 4.634 4.350 0.218 0.000 0.284 213 T C 0.943 175.683 174.700 0.067 0.000 1.004 213 T CA -0.234 61.900 62.100 0.057 0.000 1.021 213 T CB 1.305 70.200 68.868 0.045 0.000 1.013 213 T HN 0.634 nan 8.240 nan 0.000 0.527 214 S N -0.272 115.468 115.700 0.067 0.000 2.383 214 S HA -0.143 4.458 4.470 0.218 0.000 0.229 214 S C 1.937 176.582 174.600 0.076 0.000 1.030 214 S CA 1.242 59.488 58.200 0.078 0.000 1.002 214 S CB -0.466 62.773 63.200 0.064 0.000 0.829 214 S HN 0.797 nan 8.310 nan 0.000 0.467 215 E N 0.541 120.775 120.200 0.056 0.000 2.028 215 E HA -0.181 4.300 4.350 0.218 0.000 0.191 215 E C 2.236 178.868 176.600 0.052 0.000 0.988 215 E CA 1.222 57.650 56.400 0.046 0.000 0.799 215 E CB -0.155 29.564 29.700 0.031 0.000 0.755 215 E HN 0.641 nan 8.360 nan 0.000 0.447 216 Q N 0.085 119.916 119.800 0.052 0.000 2.112 216 Q HA -0.206 4.265 4.340 0.218 0.000 0.206 216 Q C 2.524 178.569 176.000 0.074 0.000 0.987 216 Q CA 1.630 57.465 55.803 0.054 0.000 0.858 216 Q CB -0.590 28.178 28.738 0.051 0.000 0.905 216 Q HN 0.347 nan 8.270 nan 0.000 0.420 217 C N 0.876 120.234 119.300 0.096 0.000 2.432 217 C HA -0.049 4.542 4.460 0.218 0.000 0.277 217 C C 2.800 177.904 174.990 0.190 0.000 1.249 217 C CA 1.127 60.227 59.018 0.136 0.000 1.725 217 C CB -1.437 26.393 27.740 0.150 0.000 2.028 217 C HN 0.697 nan 8.230 nan 0.000 0.477 218 G N -0.405 108.491 108.800 0.161 0.000 2.553 218 G HA2 -0.320 3.771 3.960 0.218 0.000 0.218 218 G HA3 -0.320 3.771 3.960 0.218 0.000 0.218 218 G C 1.505 176.479 174.900 0.122 0.000 1.195 218 G CA 1.418 46.602 45.100 0.139 0.000 0.779 218 G HN 0.664 nan 8.290 nan 0.000 0.577 219 Q N 0.279 120.124 119.800 0.076 0.000 2.077 219 Q HA -0.092 4.379 4.340 0.218 0.000 0.206 219 Q C 2.603 178.632 176.000 0.048 0.000 0.989 219 Q CA 1.744 57.575 55.803 0.045 0.000 0.853 219 Q CB -0.224 28.531 28.738 0.027 0.000 0.907 219 Q HN 0.425 nan 8.270 nan 0.000 0.418 220 N N -0.766 117.969 118.700 0.057 0.000 2.244 220 N HA -0.121 4.749 4.740 0.218 0.000 0.183 220 N C 1.436 176.949 175.510 0.004 0.000 1.016 220 N CA 0.645 53.696 53.050 0.003 0.000 0.866 220 N CB -0.270 38.221 38.487 0.007 0.000 0.980 220 N HN 0.166 nan 8.380 nan 0.000 0.430 221 F N 2.274 122.192 119.950 -0.054 0.000 2.065 221 F HA -0.191 4.467 4.527 0.219 0.000 0.298 221 F C 2.276 178.028 175.800 -0.080 0.000 1.112 221 F CA 1.014 58.990 58.000 -0.040 0.000 1.212 221 F CB -0.656 38.371 39.000 0.045 0.000 0.975 221 F HN -0.230 nan 8.300 nan 0.000 0.476 222 V N 0.662 120.721 119.914 0.243 0.000 2.427 222 V HA -0.271 3.979 4.120 0.218 0.000 0.248 222 V C 2.455 178.544 176.094 -0.009 0.000 1.051 222 V CA 1.754 64.113 62.300 0.098 0.000 1.048 222 V CB -0.692 31.142 31.823 0.017 0.000 0.666 222 V HN 0.203 nan 8.190 nan 0.000 0.456 223 K N 1.021 121.378 120.400 -0.073 0.000 2.063 223 K HA -0.109 4.342 4.320 0.218 0.000 0.208 223 K C 2.317 178.714 176.600 -0.337 0.000 1.048 223 K CA 1.714 57.898 56.287 -0.172 0.000 0.928 223 K CB -1.043 31.351 32.500 -0.177 0.000 0.713 223 K HN 0.471 nan 8.250 nan 0.000 0.442 224 A N 1.635 124.142 122.820 -0.521 0.000 1.902 224 A HA -0.134 4.316 4.320 0.218 0.000 0.217 224 A C 2.371 179.642 177.584 -0.523 0.000 1.181 224 A CA 1.361 52.817 52.037 -0.969 0.000 0.623 224 A CB -0.672 17.574 19.000 -1.256 0.000 0.818 224 A HN 0.221 nan 8.150 nan 0.000 0.443 225 I N -0.400 120.079 120.570 -0.153 0.000 2.163 225 I HA -0.299 4.002 4.170 0.218 0.000 0.243 225 I C 2.470 178.560 176.117 -0.046 0.000 1.085 225 I CA 1.877 63.197 61.300 0.033 0.000 1.347 225 I CB -0.469 37.635 38.000 0.174 0.000 1.044 225 I HN 0.429 nan 8.210 nan 0.000 0.408 226 E N 0.729 120.884 120.200 -0.075 0.000 2.150 226 E HA -0.164 4.317 4.350 0.218 0.000 0.193 226 E C 2.286 178.840 176.600 -0.077 0.000 0.985 226 E CA 1.067 57.432 56.400 -0.059 0.000 0.814 226 E CB -0.158 29.509 29.700 -0.056 0.000 0.752 226 E HN 0.525 nan 8.360 nan 0.000 0.466 227 A N 1.507 124.244 122.820 -0.139 0.000 1.969 227 A HA -0.199 4.252 4.320 0.218 0.000 0.218 227 A C 1.131 178.688 177.584 -0.045 0.000 1.169 227 A CA 0.864 52.859 52.037 -0.071 0.000 0.635 227 A CB -0.432 18.543 19.000 -0.043 0.000 0.810 227 A HN 0.461 nan 8.150 nan 0.000 0.445 228 N N -0.875 117.737 118.700 -0.147 0.000 2.738 228 N HA -0.132 4.739 4.740 0.218 0.000 0.249 228 N C -1.173 174.303 175.510 -0.058 0.000 1.047 228 N CA 0.303 53.285 53.050 -0.113 0.000 0.707 228 N CB -0.552 37.937 38.487 0.002 0.000 0.937 228 N HN 0.281 nan 8.380 nan 0.000 0.545 229 K N 1.926 122.273 120.400 -0.088 0.000 2.266 229 K HA 0.127 4.578 4.320 0.218 0.000 0.274 229 K C -0.011 176.612 176.600 0.039 0.000 1.090 229 K CA -0.543 55.740 56.287 -0.005 0.000 0.925 229 K CB 0.635 33.138 32.500 0.005 0.000 1.225 229 K HN 0.292 nan 8.250 nan 0.000 0.458 230 N N 1.178 119.931 118.700 0.089 0.000 2.294 230 N HA -0.088 4.783 4.740 0.218 0.000 0.263 230 N C 1.121 176.653 175.510 0.036 0.000 1.281 230 N CA 1.980 55.096 53.050 0.110 0.000 0.846 230 N CB 0.190 38.707 38.487 0.049 0.000 1.061 230 N HN 0.793 nan 8.380 nan 0.000 0.478 231 G N 1.347 110.174 108.800 0.045 0.000 2.199 231 G HA2 -0.206 3.885 3.960 0.218 0.000 0.254 231 G HA3 -0.206 3.885 3.960 0.218 0.000 0.254 231 G C 0.299 175.131 174.900 -0.113 0.000 0.982 231 G CA 0.347 45.421 45.100 -0.044 0.000 0.632 231 G HN 1.009 nan 8.290 nan 0.000 0.529 232 A N -0.052 122.673 122.820 -0.158 0.000 2.483 232 A HA 0.617 5.068 4.320 0.218 0.000 0.238 232 A C 0.460 177.809 177.584 -0.393 0.000 1.070 232 A CA 0.543 52.287 52.037 -0.489 0.000 0.770 232 A CB 0.180 18.589 19.000 -0.985 0.000 1.008 232 A HN 0.894 nan 8.150 nan 0.000 0.497 233 I N 1.671 121.969 120.570 -0.454 0.000 2.460 233 I HA 0.148 4.448 4.170 0.218 0.000 0.277 233 I C -1.056 174.979 176.117 -0.136 0.000 1.057 233 I CA 0.006 61.187 61.300 -0.198 0.000 1.179 233 I CB 0.559 38.482 38.000 -0.128 0.000 1.329 233 I HN 0.698 nan 8.210 nan 0.000 0.478 234 W N 5.659 127.024 121.300 0.109 0.000 2.345 234 W HA 0.304 5.097 4.660 0.221 0.000 0.308 234 W C 0.627 177.237 176.519 0.152 0.000 1.273 234 W CA -0.608 56.785 57.345 0.079 0.000 1.243 234 W CB 0.745 30.213 29.460 0.013 0.000 1.260 234 W HN 0.305 nan 8.180 nan 0.000 0.509 235 K N 4.668 125.315 120.400 0.413 0.000 2.248 235 K HA 0.348 4.799 4.320 0.218 0.000 0.281 235 K C -0.721 176.030 176.600 0.253 0.000 1.054 235 K CA -0.383 56.119 56.287 0.358 0.000 0.903 235 K CB 0.312 33.017 32.500 0.342 0.000 1.077 235 K HN 0.484 nan 8.250 nan 0.000 0.474 236 L N 4.149 125.478 121.223 0.177 0.000 2.335 236 L HA 0.402 4.873 4.340 0.218 0.000 0.268 236 L C -0.849 176.086 176.870 0.108 0.000 1.037 236 L CA -0.855 54.056 54.840 0.118 0.000 0.895 236 L CB 0.667 42.769 42.059 0.072 0.000 1.266 236 L HN 0.642 nan 8.230 nan 0.000 0.439 237 D N 3.825 124.292 120.400 0.112 0.000 2.863 237 D HA 0.498 5.269 4.640 0.218 0.000 0.245 237 D C 0.330 176.683 176.300 0.089 0.000 1.211 237 D CA -0.360 53.701 54.000 0.103 0.000 0.888 237 D CB 1.685 42.556 40.800 0.119 0.000 1.483 237 D HN 0.447 nan 8.370 nan 0.000 0.533 238 L N 3.543 124.814 121.223 0.080 0.000 3.898 238 L HA -0.240 4.231 4.340 0.218 0.000 0.407 238 L C 1.150 178.059 176.870 0.064 0.000 1.207 238 L CA 0.476 55.359 54.840 0.072 0.000 0.931 238 L CB -1.648 40.453 42.059 0.071 0.000 2.014 238 L HN 0.885 nan 8.230 nan 0.000 0.858 239 G N -1.259 107.580 108.800 0.065 0.000 2.176 239 G HA2 -0.286 3.805 3.960 0.218 0.000 0.253 239 G HA3 -0.286 3.805 3.960 0.218 0.000 0.253 239 G C 0.271 175.202 174.900 0.052 0.000 0.979 239 G CA 0.875 46.008 45.100 0.056 0.000 0.641 239 G HN 0.857 nan 8.290 nan 0.000 0.530 240 T N -2.019 112.572 114.554 0.062 0.000 2.948 240 T HA 0.783 5.264 4.350 0.218 0.000 0.285 240 T C -0.507 174.235 174.700 0.071 0.000 1.019 240 T CA -0.567 61.570 62.100 0.061 0.000 1.013 240 T CB 2.532 71.442 68.868 0.069 0.000 1.117 240 T HN 1.194 nan 8.240 nan 0.000 0.533 241 L N 1.681 122.946 121.223 0.070 0.000 2.372 241 L HA 0.631 5.101 4.340 0.218 0.000 0.274 241 L C -0.870 176.115 176.870 0.192 0.000 0.988 241 L CA -0.378 54.516 54.840 0.089 0.000 0.833 241 L CB 1.068 43.104 42.059 -0.038 0.000 1.236 241 L HN 1.002 nan 8.230 nan 0.000 0.410 242 E N 4.041 124.420 120.200 0.299 0.000 2.366 242 E HA 0.776 5.257 4.350 0.218 0.000 0.278 242 E C -1.429 175.363 176.600 0.320 0.000 0.923 242 E CA -1.216 55.371 56.400 0.313 0.000 0.761 242 E CB 1.597 31.396 29.700 0.164 0.000 1.231 242 E HN 0.668 nan 8.360 nan 0.000 0.443 243 A N 3.315 126.198 122.820 0.106 0.000 2.309 243 A HA 0.497 4.948 4.320 0.218 0.000 0.290 243 A C 0.328 177.819 177.584 -0.154 0.000 1.206 243 A CA -0.742 51.127 52.037 -0.280 0.000 0.850 243 A CB -0.369 18.240 19.000 -0.652 0.000 1.118 243 A HN 0.646 nan 8.150 nan 0.000 0.523 244 I N -0.304 120.175 120.570 -0.151 0.000 2.612 244 I HA 0.492 4.792 4.170 0.218 0.000 0.295 244 I C 0.227 176.260 176.117 -0.138 0.000 1.011 244 I CA -0.612 60.596 61.300 -0.153 0.000 1.326 244 I CB 1.083 38.926 38.000 -0.260 0.000 1.427 244 I HN 0.632 nan 8.210 nan 0.000 0.537 245 E N 5.294 125.429 120.200 -0.109 0.000 2.200 245 E HA 0.097 4.578 4.350 0.218 0.000 0.283 245 E C -1.516 175.073 176.600 -0.019 0.000 1.015 245 E CA -0.732 55.629 56.400 -0.065 0.000 0.819 245 E CB 1.027 30.677 29.700 -0.084 0.000 1.081 245 E HN 0.660 nan 8.360 nan 0.000 0.397 246 W N 4.543 125.736 121.300 -0.179 0.000 2.311 246 W HA 0.098 4.883 4.660 0.209 0.000 0.310 246 W C -0.520 175.916 176.519 -0.138 0.000 1.274 246 W CA -0.447 56.807 57.345 -0.151 0.000 1.215 246 W CB 1.173 30.566 29.460 -0.112 0.000 1.227 246 W HN 0.424 nan 8.180 nan 0.000 0.523 247 T N 6.417 120.572 114.554 -0.666 0.000 2.902 247 T HA -0.039 4.442 4.350 0.218 0.000 0.301 247 T C 0.535 174.963 174.700 -0.454 0.000 1.012 247 T CA 0.075 61.820 62.100 -0.592 0.000 1.151 247 T CB 0.597 68.977 68.868 -0.813 0.000 0.946 247 T HN 0.085 nan 8.240 nan 0.000 0.542 248 K N 3.015 123.235 120.400 -0.300 0.000 2.180 248 K HA 0.073 4.524 4.320 0.218 0.000 0.250 248 K C 0.774 177.284 176.600 -0.149 0.000 1.135 248 K CA -0.187 56.023 56.287 -0.127 0.000 1.037 248 K CB -0.048 32.400 32.500 -0.086 0.000 1.624 248 K HN 0.666 nan 8.250 nan 0.000 0.382 249 H N 0.044 119.133 119.070 0.032 0.000 2.535 249 H HA -0.044 4.640 4.556 0.214 0.000 0.273 249 H C 0.011 175.451 175.328 0.187 0.000 0.983 249 H CA 0.536 56.623 56.048 0.065 0.000 1.238 249 H CB 0.470 30.261 29.762 0.049 0.000 1.412 249 H HN 0.497 nan 8.280 nan 0.000 0.562 250 W N 0.883 122.226 121.300 0.073 0.000 3.275 250 W HA 0.296 4.971 4.660 0.026 0.000 0.306 250 W C -2.178 174.313 176.519 -0.047 0.000 1.259 250 W CA -0.757 56.596 57.345 0.014 0.000 1.194 250 W CB 1.441 30.917 29.460 0.028 0.000 1.375 250 W HN -0.233 nan 8.180 nan 0.000 0.564 251 D N 1.086 120.764 120.400 -1.203 0.000 2.787 251 D HA 0.317 5.087 4.640 0.218 0.000 0.246 251 D C 0.646 175.754 176.300 -1.987 0.000 1.150 251 D CA 0.031 53.301 54.000 -1.217 0.000 0.864 251 D CB 2.405 42.742 40.800 -0.773 0.000 1.481 251 D HN 0.269 nan 8.370 nan 0.000 0.509 252 S N 2.430 117.266 115.700 -1.440 0.000 2.470 252 S HA -0.060 4.541 4.470 0.218 0.000 0.225 252 S C 0.702 174.991 174.600 -0.519 0.000 1.006 252 S CA 0.645 58.260 58.200 -0.975 0.000 0.934 252 S CB -0.307 62.718 63.200 -0.292 0.000 0.778 252 S HN 0.679 nan 8.310 nan 0.000 0.517 253 H N 0.332 119.223 119.070 -0.299 0.000 3.642 253 H HA -0.122 4.558 4.556 0.208 0.000 0.185 253 H C 0.241 175.507 175.328 -0.103 0.000 0.992 253 H CA 1.314 57.257 56.048 -0.175 0.000 1.216 253 H CB -2.514 27.164 29.762 -0.140 0.000 1.055 253 H HN 0.777 nan 8.280 nan 0.000 0.351 254 I N 0.000 120.558 120.570 -0.019 0.000 2.984 254 I HA 0.000 4.301 4.170 0.218 0.000 0.288 254 I CA 0.000 61.300 61.300 0.001 0.000 1.566 254 I CB 0.000 38.012 38.000 0.019 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494