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 3fpe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLE MEKAQEVIES DSPWETLRSF DATA SEQUENCE YFYPRYLELL KNEAALGRFR RGERAVFIGG GPLPLTGILL SHVYGMRVNV DATA SEQUENCE VEIEPDIAEL SRKVIEGLGV DGVNVITGDE TVIDGLEFDV LMVAALAEPK DATA SEQUENCE RRVFRNIHRY VDTETRIIYR TYTGMRAILY APVSDDDITG FRRAGVVLPS DATA SEQUENCE GKVNNTSVLV FKCP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.428 174.600 -0.286 0.000 1.055 2 S CA 0.000 58.039 58.200 -0.268 0.000 1.107 2 S CB 0.000 62.915 63.200 -0.475 0.000 0.593 3 C N 1.086 120.115 119.300 -0.452 0.000 3.177 3 C HA 0.517 5.864 4.460 1.478 0.000 0.264 3 C C -0.831 174.003 174.990 -0.259 0.000 2.151 3 C CA -0.866 57.971 59.018 -0.302 0.000 1.254 3 C CB -2.409 25.189 27.740 -0.237 0.000 2.264 3 C HN 0.664 nan 8.230 nan 0.000 0.571 4 Y N 1.957 122.282 120.300 0.042 0.000 2.425 4 Y HA 0.324 5.764 4.550 1.483 0.000 0.331 4 Y C 1.990 177.926 175.900 0.059 0.000 1.157 4 Y CA 0.121 58.285 58.100 0.106 0.000 1.372 4 Y CB 0.530 39.175 38.460 0.307 0.000 1.253 4 Y HN 0.554 nan 8.280 nan 0.000 0.536 5 I N -0.877 119.683 120.570 -0.018 0.000 2.423 5 I HA -0.289 4.768 4.170 1.478 0.000 0.254 5 I C 1.076 177.152 176.117 -0.068 0.000 1.151 5 I CA 1.433 62.655 61.300 -0.131 0.000 1.421 5 I CB -0.642 37.184 38.000 -0.290 0.000 1.079 5 I HN 0.531 nan 8.210 nan 0.000 0.431 6 Y N -0.008 120.429 120.300 0.229 0.000 2.421 6 Y HA -0.158 5.282 4.550 1.483 0.000 0.292 6 Y C 2.451 178.463 175.900 0.186 0.000 1.136 6 Y CA 1.115 59.312 58.100 0.163 0.000 1.255 6 Y CB -0.913 37.615 38.460 0.114 0.000 0.991 6 Y HN 0.362 nan 8.280 nan 0.000 0.552 7 W N 2.215 123.656 121.300 0.234 0.000 2.332 7 W HA -0.250 5.300 4.660 1.484 0.000 0.321 7 W C 1.121 177.700 176.519 0.099 0.000 1.219 7 W CA 2.303 59.749 57.345 0.168 0.000 1.277 7 W CB -0.498 29.073 29.460 0.185 0.000 1.161 7 W HN 0.150 nan 8.180 nan 0.000 0.476 8 D N 0.200 120.825 120.400 0.374 0.000 2.144 8 D HA -0.175 5.352 4.640 1.478 0.000 0.199 8 D C 2.097 178.438 176.300 0.070 0.000 0.984 8 D CA 1.663 55.785 54.000 0.203 0.000 0.834 8 D CB -0.374 40.540 40.800 0.190 0.000 0.955 8 D HN 0.277 nan 8.370 nan 0.000 0.465 9 K N 0.245 120.691 120.400 0.076 0.000 2.063 9 K HA -0.094 5.113 4.320 1.478 0.000 0.208 9 K C 2.326 178.923 176.600 -0.005 0.000 1.048 9 K CA 0.734 57.046 56.287 0.042 0.000 0.928 9 K CB -0.111 32.434 32.500 0.076 0.000 0.713 9 K HN 0.187 nan 8.250 nan 0.000 0.442 10 I N 1.273 121.824 120.570 -0.033 0.000 2.179 10 I HA -0.275 4.781 4.170 1.478 0.000 0.242 10 I C 2.230 178.250 176.117 -0.161 0.000 1.088 10 I CA 1.102 62.332 61.300 -0.116 0.000 1.357 10 I CB -0.165 37.730 38.000 -0.174 0.000 1.051 10 I HN 0.042 nan 8.210 nan 0.000 0.409 11 K N 0.661 120.939 120.400 -0.204 0.000 2.063 11 K HA -0.129 5.077 4.320 1.478 0.000 0.208 11 K C 2.173 178.728 176.600 -0.076 0.000 1.048 11 K CA 1.270 57.458 56.287 -0.165 0.000 0.928 11 K CB -0.454 31.961 32.500 -0.142 0.000 0.713 11 K HN 0.250 nan 8.250 nan 0.000 0.442 12 R N 0.663 121.135 120.500 -0.047 0.000 2.073 12 R HA 0.002 5.228 4.340 1.478 0.000 0.234 12 R C 2.516 178.789 176.300 -0.045 0.000 1.134 12 R CA 0.956 57.040 56.100 -0.027 0.000 0.952 12 R CB -0.810 29.486 30.300 -0.007 0.000 0.850 12 R HN 0.259 nan 8.270 nan 0.000 0.433 13 I N 0.857 121.389 120.570 -0.063 0.000 2.163 13 I HA -0.296 4.761 4.170 1.478 0.000 0.243 13 I C 2.577 178.632 176.117 -0.103 0.000 1.085 13 I CA 1.562 62.808 61.300 -0.091 0.000 1.347 13 I CB -0.509 37.427 38.000 -0.107 0.000 1.044 13 I HN 0.115 nan 8.210 nan 0.000 0.408 14 A N 0.716 123.476 122.820 -0.101 0.000 1.940 14 A HA -0.254 4.953 4.320 1.478 0.000 0.219 14 A C 2.488 180.047 177.584 -0.041 0.000 1.176 14 A CA 2.258 54.241 52.037 -0.090 0.000 0.631 14 A CB -0.927 18.006 19.000 -0.110 0.000 0.814 14 A HN 0.559 nan 8.150 nan 0.000 0.446 15 S N -0.316 115.366 115.700 -0.029 0.000 2.419 15 S HA -0.160 5.197 4.470 1.478 0.000 0.235 15 S C 1.778 176.374 174.600 -0.007 0.000 1.019 15 S CA 1.321 59.520 58.200 -0.002 0.000 0.982 15 S CB -0.393 62.808 63.200 0.002 0.000 0.789 15 S HN 0.627 nan 8.310 nan 0.000 0.490 16 R N 0.082 120.564 120.500 -0.030 0.000 2.317 16 R HA 0.389 5.615 4.340 1.478 0.000 0.208 16 R C 1.427 177.706 176.300 -0.035 0.000 0.914 16 R CA 0.186 56.266 56.100 -0.034 0.000 1.060 16 R CB -0.111 30.160 30.300 -0.049 0.000 1.015 16 R HN 0.443 nan 8.270 nan 0.000 0.498 17 L N -0.481 120.731 121.223 -0.018 0.000 2.463 17 L HA 0.058 5.285 4.340 1.478 0.000 0.219 17 L C 2.137 179.047 176.870 0.067 0.000 1.088 17 L CA 0.253 55.133 54.840 0.068 0.000 0.849 17 L CB -0.024 42.107 42.059 0.121 0.000 1.012 17 L HN 0.032 nan 8.230 nan 0.000 0.468 18 E N 1.532 121.756 120.200 0.041 0.000 2.114 18 E HA -0.216 5.021 4.350 1.478 0.000 0.199 18 E C 2.070 178.670 176.600 -0.000 0.000 1.008 18 E CA 1.827 58.258 56.400 0.052 0.000 0.810 18 E CB -0.380 29.369 29.700 0.082 0.000 0.739 18 E HN 0.318 nan 8.360 nan 0.000 0.456 19 G N -0.439 108.349 108.800 -0.020 0.000 2.559 19 G HA2 -0.159 4.687 3.960 1.478 0.000 0.216 19 G HA3 -0.159 4.687 3.960 1.478 0.000 0.216 19 G C 1.267 176.109 174.900 -0.097 0.000 1.126 19 G CA 0.795 45.876 45.100 -0.033 0.000 0.778 19 G HN 0.312 nan 8.290 nan 0.000 0.543 20 M N 0.091 119.546 119.600 -0.241 0.000 2.428 20 M HA 0.197 5.564 4.480 1.478 0.000 0.239 20 M C 0.581 176.389 176.300 -0.821 0.000 1.121 20 M CA -0.449 54.544 55.300 -0.511 0.000 1.019 20 M CB 0.057 32.251 32.600 -0.677 0.000 1.485 20 M HN -0.055 nan 8.290 nan 0.000 0.484 21 N N 0.805 119.206 118.700 -0.498 0.000 2.356 21 N HA -0.138 5.488 4.740 1.478 0.000 0.252 21 N C -0.188 175.203 175.510 -0.198 0.000 1.241 21 N CA 1.047 53.883 53.050 -0.356 0.000 0.861 21 N CB 0.104 38.513 38.487 -0.131 0.000 1.075 21 N HN 0.270 nan 8.380 nan 0.000 0.461 22 Y N -0.016 120.199 120.300 -0.141 0.000 4.881 22 Y HA -0.290 5.150 4.550 1.483 0.000 0.241 22 Y C 0.400 175.905 175.900 -0.658 0.000 0.985 22 Y CA 1.177 59.088 58.100 -0.316 0.000 1.976 22 Y CB -1.887 36.344 38.460 -0.381 0.000 1.528 22 Y HN 0.720 nan 8.280 nan 0.000 0.581 23 H N -2.756 116.310 119.070 -0.006 0.000 2.904 23 H HA 0.256 5.699 4.556 1.478 0.000 0.242 23 H C 0.939 176.239 175.328 -0.047 0.000 1.193 23 H CA -0.567 55.470 56.048 -0.018 0.000 0.946 23 H CB -0.608 29.130 29.762 -0.040 0.000 2.135 23 H HN 0.271 nan 8.280 nan 0.000 0.652 24 F N 2.089 122.102 119.950 0.106 0.000 2.333 24 F HA -0.152 5.274 4.527 1.499 0.000 0.300 24 F C 2.266 178.100 175.800 0.056 0.000 1.083 24 F CA 1.394 59.447 58.000 0.087 0.000 1.395 24 F CB 0.148 39.183 39.000 0.058 0.000 1.056 24 F HN 0.250 nan 8.300 nan 0.000 0.529 25 D N 0.133 120.665 120.400 0.220 0.000 2.350 25 D HA -0.172 5.355 4.640 1.478 0.000 0.216 25 D C 1.155 177.517 176.300 0.104 0.000 0.968 25 D CA 0.889 54.969 54.000 0.133 0.000 0.894 25 D CB -0.732 40.132 40.800 0.107 0.000 0.909 25 D HN 0.378 nan 8.370 nan 0.000 0.520 26 E N -0.523 119.745 120.200 0.114 0.000 2.489 26 E HA 0.124 5.361 4.350 1.478 0.000 0.193 26 E C 0.438 177.078 176.600 0.066 0.000 1.057 26 E CA -0.335 56.109 56.400 0.073 0.000 0.866 26 E CB 0.033 29.766 29.700 0.054 0.000 0.916 26 E HN 0.342 nan 8.360 nan 0.000 0.500 27 M N 1.548 121.206 119.600 0.097 0.000 2.250 27 M HA -0.052 5.315 4.480 1.478 0.000 0.337 27 M C 0.433 176.771 176.300 0.062 0.000 1.161 27 M CA 0.642 56.005 55.300 0.104 0.000 1.088 27 M CB 0.333 33.018 32.600 0.142 0.000 1.639 27 M HN -0.091 nan 8.290 nan 0.000 0.447 28 D N 2.071 122.507 120.400 0.060 0.000 2.339 28 D HA 0.057 5.584 4.640 1.478 0.000 0.241 28 D C 0.526 176.845 176.300 0.032 0.000 1.183 28 D CA 0.004 54.026 54.000 0.037 0.000 0.859 28 D CB 1.203 42.022 40.800 0.031 0.000 1.067 28 D HN 0.613 nan 8.370 nan 0.000 0.484 29 T N 2.074 116.633 114.554 0.009 0.000 2.652 29 T HA -0.185 5.052 4.350 1.478 0.000 0.267 29 T C 1.870 176.551 174.700 -0.032 0.000 1.039 29 T CA 1.560 63.649 62.100 -0.018 0.000 1.153 29 T CB -0.016 68.838 68.868 -0.023 0.000 0.863 29 T HN 0.409 nan 8.240 nan 0.000 0.428 30 S N -0.025 115.660 115.700 -0.025 0.000 2.382 30 S HA -0.030 5.327 4.470 1.478 0.000 0.228 30 S C 2.298 176.889 174.600 -0.015 0.000 1.027 30 S CA 1.615 59.795 58.200 -0.034 0.000 0.991 30 S CB -0.752 62.435 63.200 -0.022 0.000 0.823 30 S HN 0.611 nan 8.310 nan 0.000 0.469 31 G N 0.504 109.310 108.800 0.010 0.000 2.448 31 G HA2 -0.109 4.738 3.960 1.478 0.000 0.219 31 G HA3 -0.109 4.738 3.960 1.478 0.000 0.219 31 G C 1.252 176.183 174.900 0.051 0.000 1.127 31 G CA 1.161 46.276 45.100 0.027 0.000 0.766 31 G HN 0.773 nan 8.290 nan 0.000 0.552 32 V N -2.614 117.349 119.914 0.082 0.000 3.621 32 V HA 0.274 5.281 4.120 1.478 0.000 0.285 32 V C 2.209 178.402 176.094 0.164 0.000 1.346 32 V CA 0.154 62.559 62.300 0.176 0.000 1.104 32 V CB 0.152 32.193 31.823 0.364 0.000 0.913 32 V HN 0.076 nan 8.190 nan 0.000 0.432 33 M N 1.156 120.775 119.600 0.032 0.000 2.108 33 M HA 0.007 5.374 4.480 1.478 0.000 0.261 33 M C 0.098 176.404 176.300 0.010 0.000 1.066 33 M CA 1.723 56.995 55.300 -0.046 0.000 1.107 33 M CB -2.558 29.936 32.600 -0.177 0.000 1.356 33 M HN 0.342 nan 8.290 nan 0.000 0.406 34 P HA -0.121 nan 4.420 nan 0.000 0.216 34 P C 1.966 179.284 177.300 0.030 0.000 1.150 34 P CA 1.130 64.244 63.100 0.024 0.000 0.843 34 P CB -0.201 31.509 31.700 0.016 0.000 0.787 35 L N -1.649 119.594 121.223 0.035 0.000 2.056 35 L HA -0.165 5.062 4.340 1.478 0.000 0.207 35 L C 2.343 179.236 176.870 0.038 0.000 1.078 35 L CA 0.958 55.770 54.840 -0.048 0.000 0.749 35 L CB -0.932 40.992 42.059 -0.226 0.000 0.901 35 L HN -0.008 nan 8.230 nan 0.000 0.433 36 L N -0.163 121.205 121.223 0.243 0.000 2.042 36 L HA -0.249 4.978 4.340 1.478 0.000 0.210 36 L C 2.029 178.992 176.870 0.155 0.000 1.076 36 L CA 1.888 56.907 54.840 0.299 0.000 0.749 36 L CB -0.716 41.509 42.059 0.276 0.000 0.893 36 L HN 0.216 nan 8.230 nan 0.000 0.432 37 D N -0.189 120.274 120.400 0.105 0.000 2.104 37 D HA -0.210 5.317 4.640 1.478 0.000 0.194 37 D C 2.081 178.412 176.300 0.052 0.000 0.994 37 D CA 1.606 55.659 54.000 0.089 0.000 0.830 37 D CB -0.079 40.766 40.800 0.075 0.000 0.959 37 D HN 0.539 nan 8.370 nan 0.000 0.452 38 E N 0.103 120.320 120.200 0.028 0.000 2.058 38 E HA -0.158 5.079 4.350 1.478 0.000 0.194 38 E C 2.409 179.003 176.600 -0.009 0.000 0.997 38 E CA 0.647 57.050 56.400 0.005 0.000 0.801 38 E CB -0.112 29.574 29.700 -0.024 0.000 0.746 38 E HN 0.334 nan 8.360 nan 0.000 0.450 39 I N 1.179 121.741 120.570 -0.014 0.000 2.252 39 I HA -0.232 4.825 4.170 1.478 0.000 0.245 39 I C 2.267 178.337 176.117 -0.079 0.000 1.102 39 I CA 1.128 62.407 61.300 -0.035 0.000 1.385 39 I CB -0.194 37.810 38.000 0.006 0.000 1.064 39 I HN 0.062 nan 8.210 nan 0.000 0.414 40 E N 0.463 120.611 120.200 -0.087 0.000 2.204 40 E HA -0.194 5.042 4.350 1.478 0.000 0.194 40 E C 1.982 178.428 176.600 -0.258 0.000 0.989 40 E CA 0.626 56.839 56.400 -0.312 0.000 0.824 40 E CB -0.036 29.513 29.700 -0.252 0.000 0.756 40 E HN 0.458 nan 8.360 nan 0.000 0.477 41 E N 0.523 120.688 120.200 -0.057 0.000 2.118 41 E HA -0.184 5.053 4.350 1.478 0.000 0.195 41 E C 2.093 178.709 176.600 0.027 0.000 0.992 41 E CA 0.880 57.294 56.400 0.024 0.000 0.804 41 E CB -0.011 29.719 29.700 0.051 0.000 0.741 41 E HN 0.354 nan 8.360 nan 0.000 0.458 42 I N 0.532 121.096 120.570 -0.010 0.000 2.339 42 I HA -0.154 4.903 4.170 1.478 0.000 0.245 42 I C 2.582 178.646 176.117 -0.087 0.000 1.096 42 I CA 0.733 62.022 61.300 -0.017 0.000 1.408 42 I CB -0.321 37.677 38.000 -0.003 0.000 1.092 42 I HN -0.027 nan 8.210 nan 0.000 0.423 43 A N 0.269 123.011 122.820 -0.130 0.000 1.908 43 A HA -0.253 4.953 4.320 1.478 0.000 0.218 43 A C 1.937 179.538 177.584 0.028 0.000 1.181 43 A CA 1.783 53.747 52.037 -0.122 0.000 0.627 43 A CB -1.194 17.681 19.000 -0.209 0.000 0.818 43 A HN 0.564 nan 8.150 nan 0.000 0.445 44 H N -1.573 117.496 119.070 -0.001 0.000 2.539 44 H HA 0.068 5.496 4.556 1.454 0.000 0.269 44 H C -0.225 175.112 175.328 0.014 0.000 0.980 44 H CA -0.280 55.777 56.048 0.016 0.000 1.152 44 H CB 0.290 30.076 29.762 0.039 0.000 1.407 44 H HN 0.349 nan 8.280 nan 0.000 0.564 45 D N 1.390 121.848 120.400 0.098 0.000 2.342 45 D HA -0.061 5.466 4.640 1.478 0.000 0.260 45 D C 1.153 177.479 176.300 0.044 0.000 1.278 45 D CA 0.023 54.060 54.000 0.062 0.000 0.910 45 D CB 0.836 41.646 40.800 0.017 0.000 1.079 45 D HN 0.310 nan 8.370 nan 0.000 0.496 46 S N 1.374 117.112 115.700 0.063 0.000 2.607 46 S HA -0.133 5.224 4.470 1.478 0.000 0.224 46 S C 1.633 176.264 174.600 0.051 0.000 0.969 46 S CA 0.866 59.100 58.200 0.056 0.000 0.927 46 S CB -0.347 62.879 63.200 0.044 0.000 0.772 46 S HN 0.524 nan 8.310 nan 0.000 0.533 47 T N -0.743 113.846 114.554 0.059 0.000 3.088 47 T HA 0.272 5.509 4.350 1.478 0.000 0.259 47 T C 0.478 175.214 174.700 0.061 0.000 1.122 47 T CA -0.276 61.869 62.100 0.075 0.000 1.095 47 T CB -0.635 68.305 68.868 0.121 0.000 0.930 47 T HN 0.413 nan 8.240 nan 0.000 0.508 48 I N 4.512 125.074 120.570 -0.013 0.000 2.363 48 I HA 0.195 5.252 4.170 1.478 0.000 0.292 48 I C 0.198 176.332 176.117 0.028 0.000 1.075 48 I CA -1.050 60.195 61.300 -0.090 0.000 1.333 48 I CB 0.322 38.118 38.000 -0.339 0.000 1.415 48 I HN 0.262 nan 8.210 nan 0.000 0.502 49 D N 5.517 125.947 120.400 0.051 0.000 2.360 49 D HA -0.070 5.457 4.640 1.478 0.000 0.242 49 D C 0.754 177.193 176.300 0.232 0.000 1.184 49 D CA -0.245 53.829 54.000 0.122 0.000 0.930 49 D CB 0.757 41.597 40.800 0.068 0.000 1.161 49 D HN 0.384 nan 8.370 nan 0.000 0.447 50 F N 0.260 120.186 119.950 -0.040 0.000 2.234 50 F HA -0.099 5.319 4.527 1.486 0.000 0.299 50 F C 2.437 178.221 175.800 -0.026 0.000 1.087 50 F CA 0.692 58.670 58.000 -0.035 0.000 1.340 50 F CB -0.643 38.345 39.000 -0.020 0.000 1.031 50 F HN 0.380 nan 8.300 nan 0.000 0.500 51 E N -0.170 120.134 120.200 0.174 0.000 2.110 51 E HA -0.123 5.113 4.350 1.478 0.000 0.193 51 E C 2.372 179.012 176.600 0.067 0.000 0.988 51 E CA 1.254 57.719 56.400 0.108 0.000 0.804 51 E CB -0.450 29.308 29.700 0.096 0.000 0.745 51 E HN 0.256 nan 8.360 nan 0.000 0.458 52 S N 0.884 116.578 115.700 -0.009 0.000 2.383 52 S HA -0.076 5.281 4.470 1.478 0.000 0.227 52 S C 2.068 176.549 174.600 -0.198 0.000 1.026 52 S CA 0.898 58.967 58.200 -0.218 0.000 0.981 52 S CB -0.079 62.880 63.200 -0.402 0.000 0.818 52 S HN 0.376 nan 8.310 nan 0.000 0.472 53 A N 1.859 124.603 122.820 -0.127 0.000 1.877 53 A HA -0.114 5.092 4.320 1.478 0.000 0.216 53 A C 2.035 179.578 177.584 -0.068 0.000 1.186 53 A CA 1.686 53.641 52.037 -0.137 0.000 0.620 53 A CB -0.508 18.381 19.000 -0.185 0.000 0.822 53 A HN 0.437 nan 8.150 nan 0.000 0.443 54 K N -1.226 119.157 120.400 -0.027 0.000 2.097 54 K HA -0.255 4.952 4.320 1.478 0.000 0.206 54 K C 1.980 178.612 176.600 0.053 0.000 1.049 54 K CA 1.790 58.079 56.287 0.004 0.000 0.933 54 K CB -0.322 32.195 32.500 0.028 0.000 0.717 54 K HN 0.729 nan 8.250 nan 0.000 0.442 55 H N 0.460 119.537 119.070 0.013 0.000 2.319 55 H HA -0.123 5.319 4.556 1.477 0.000 0.297 55 H C 1.845 177.257 175.328 0.140 0.000 1.097 55 H CA 2.445 58.540 56.048 0.079 0.000 1.285 55 H CB -0.080 29.751 29.762 0.114 0.000 1.368 55 H HN 0.175 nan 8.280 nan 0.000 0.495 56 I N -0.133 120.556 120.570 0.199 0.000 2.202 56 I HA -0.236 4.821 4.170 1.478 0.000 0.242 56 I C 2.175 178.356 176.117 0.106 0.000 1.091 56 I CA 1.117 62.580 61.300 0.270 0.000 1.368 56 I CB -0.136 37.997 38.000 0.223 0.000 1.058 56 I HN 0.287 nan 8.210 nan 0.000 0.410 57 L N -0.049 121.178 121.223 0.007 0.000 2.313 57 L HA -0.118 5.109 4.340 1.478 0.000 0.214 57 L C 1.378 178.224 176.870 -0.040 0.000 1.119 57 L CA 0.818 55.627 54.840 -0.051 0.000 0.809 57 L CB -0.464 41.543 42.059 -0.087 0.000 0.933 57 L HN 0.215 nan 8.230 nan 0.000 0.449 58 D N -0.982 119.406 120.400 -0.021 0.000 2.348 58 D HA -0.047 5.480 4.640 1.478 0.000 0.211 58 D C 0.667 176.964 176.300 -0.005 0.000 0.998 58 D CA 0.357 54.346 54.000 -0.019 0.000 0.873 58 D CB -0.022 40.769 40.800 -0.017 0.000 0.925 58 D HN 0.127 nan 8.370 nan 0.000 0.524 59 D N 0.375 120.789 120.400 0.023 0.000 2.425 59 D HA 0.061 5.588 4.640 1.478 0.000 0.247 59 D C 1.199 177.560 176.300 0.102 0.000 1.147 59 D CA -0.041 54.005 54.000 0.077 0.000 0.879 59 D CB 1.410 42.359 40.800 0.249 0.000 1.179 59 D HN 0.022 nan 8.370 nan 0.000 0.456 60 A N 4.567 127.433 122.820 0.077 0.000 1.978 60 A HA -0.207 5.000 4.320 1.478 0.000 0.220 60 A C 1.804 179.448 177.584 0.100 0.000 1.170 60 A CA 1.366 53.443 52.037 0.067 0.000 0.636 60 A CB -0.310 18.720 19.000 0.049 0.000 0.810 60 A HN 0.769 nan 8.150 nan 0.000 0.448 61 E N -1.741 118.569 120.200 0.184 0.000 2.409 61 E HA -0.108 5.129 4.350 1.478 0.000 0.198 61 E C 1.476 178.164 176.600 0.146 0.000 1.024 61 E CA 0.940 57.481 56.400 0.235 0.000 0.861 61 E CB -0.060 29.883 29.700 0.406 0.000 0.788 61 E HN 0.612 nan 8.360 nan 0.000 0.521 62 M N 0.239 119.872 119.600 0.054 0.000 2.441 62 M HA 0.104 5.471 4.480 1.478 0.000 0.244 62 M C 1.255 177.495 176.300 -0.101 0.000 1.122 62 M CA 0.516 55.707 55.300 -0.182 0.000 1.041 62 M CB 0.146 32.572 32.600 -0.290 0.000 1.438 62 M HN -0.133 nan 8.290 nan 0.000 0.484 63 N N -0.223 118.466 118.700 -0.019 0.000 2.061 63 N HA -0.276 5.351 4.740 1.478 0.000 0.193 63 N C 1.814 177.318 175.510 -0.009 0.000 1.030 63 N CA 2.170 55.211 53.050 -0.015 0.000 0.856 63 N CB -0.197 38.301 38.487 0.019 0.000 1.023 63 N HN 0.582 nan 8.380 nan 0.000 0.424 64 H N -0.620 118.413 119.070 -0.061 0.000 2.357 64 H HA 0.188 5.634 4.556 1.483 0.000 0.301 64 H C 1.827 177.107 175.328 -0.079 0.000 1.082 64 H CA 1.809 57.824 56.048 -0.055 0.000 1.342 64 H CB -0.501 29.244 29.762 -0.029 0.000 1.389 64 H HN 0.312 nan 8.280 nan 0.000 0.511 65 A N 0.531 123.282 122.820 -0.115 0.000 1.908 65 A HA -0.136 5.070 4.320 1.478 0.000 0.218 65 A C 2.375 179.827 177.584 -0.220 0.000 1.181 65 A CA 1.637 53.560 52.037 -0.190 0.000 0.627 65 A CB -0.983 17.894 19.000 -0.205 0.000 0.818 65 A HN 0.470 nan 8.150 nan 0.000 0.445 66 L N 0.870 121.972 121.223 -0.202 0.000 2.046 66 L HA -0.161 5.066 4.340 1.478 0.000 0.208 66 L C 2.822 179.566 176.870 -0.209 0.000 1.077 66 L CA 2.787 57.509 54.840 -0.197 0.000 0.747 66 L CB -0.707 41.249 42.059 -0.171 0.000 0.896 66 L HN 0.543 nan 8.230 nan 0.000 0.432 67 S N -0.946 114.624 115.700 -0.217 0.000 2.368 67 S HA -0.221 5.136 4.470 1.478 0.000 0.225 67 S C 2.073 176.515 174.600 -0.263 0.000 1.030 67 S CA 1.623 59.685 58.200 -0.229 0.000 0.999 67 S CB -1.044 62.034 63.200 -0.204 0.000 0.844 67 S HN 0.498 nan 8.310 nan 0.000 0.459 68 L N 0.681 121.724 121.223 -0.299 0.000 2.017 68 L HA -0.015 5.212 4.340 1.478 0.000 0.208 68 L C 2.706 179.424 176.870 -0.253 0.000 1.073 68 L CA 1.442 56.150 54.840 -0.220 0.000 0.745 68 L CB -0.602 41.361 42.059 -0.161 0.000 0.894 68 L HN 0.317 nan 8.230 nan 0.000 0.432 69 I N -0.560 119.888 120.570 -0.203 0.000 2.226 69 I HA -0.281 4.776 4.170 1.478 0.000 0.245 69 I C 2.757 178.807 176.117 -0.111 0.000 1.100 69 I CA 1.261 62.475 61.300 -0.143 0.000 1.374 69 I CB -0.286 37.627 38.000 -0.146 0.000 1.057 69 I HN 0.193 nan 8.210 nan 0.000 0.413 70 R N 0.665 121.060 120.500 -0.175 0.000 2.075 70 R HA -0.199 5.027 4.340 1.478 0.000 0.232 70 R C 2.308 178.519 176.300 -0.148 0.000 1.126 70 R CA 1.356 57.368 56.100 -0.146 0.000 0.963 70 R CB -0.280 29.887 30.300 -0.222 0.000 0.858 70 R HN 0.162 nan 8.270 nan 0.000 0.435 71 K N 0.581 120.797 120.400 -0.307 0.000 2.057 71 K HA -0.173 5.034 4.320 1.478 0.000 0.207 71 K C 1.753 177.954 176.600 -0.665 0.000 1.049 71 K CA 1.353 57.375 56.287 -0.441 0.000 0.931 71 K CB -0.354 31.850 32.500 -0.492 0.000 0.714 71 K HN 0.060 nan 8.250 nan 0.000 0.440 72 F N 0.233 119.531 119.950 -1.087 0.000 2.095 72 F HA -0.238 5.177 4.527 1.480 0.000 0.298 72 F C 2.085 177.748 175.800 -0.229 0.000 1.104 72 F CA 1.873 59.407 58.000 -0.777 0.000 1.232 72 F CB -0.728 37.972 39.000 -0.500 0.000 0.987 72 F HN 0.214 nan 8.300 nan 0.000 0.475 73 Y N 0.019 120.187 120.300 -0.220 0.000 2.145 73 Y HA -0.200 4.390 4.550 0.067 0.000 0.286 73 Y C 2.435 178.234 175.900 -0.169 0.000 1.145 73 Y CA 2.076 60.072 58.100 -0.174 0.000 1.148 73 Y CB -0.960 37.477 38.460 -0.039 0.000 0.981 73 Y HN -0.001 nan 8.280 nan 0.000 0.507 74 V N 0.854 120.704 119.914 -0.107 0.000 2.427 74 V HA -0.273 4.734 4.120 1.478 0.000 0.248 74 V C 1.583 177.571 176.094 -0.177 0.000 1.051 74 V CA 2.576 64.799 62.300 -0.129 0.000 1.048 74 V CB -0.596 31.279 31.823 0.085 0.000 0.666 74 V HN 0.572 nan 8.190 nan 0.000 0.456 75 N N -0.188 118.401 118.700 -0.185 0.000 2.216 75 N HA -0.115 5.512 4.740 1.478 0.000 0.183 75 N C 1.521 176.923 175.510 -0.180 0.000 1.017 75 N CA 1.400 54.374 53.050 -0.127 0.000 0.861 75 N CB -0.256 38.210 38.487 -0.034 0.000 0.986 75 N HN 0.422 nan 8.380 nan 0.000 0.428 76 L N 0.653 121.665 121.223 -0.352 0.000 2.056 76 L HA 0.087 5.314 4.340 1.478 0.000 0.207 76 L C 2.042 178.820 176.870 -0.154 0.000 1.078 76 L CA 1.617 56.259 54.840 -0.330 0.000 0.749 76 L CB -1.184 40.520 42.059 -0.590 0.000 0.901 76 L HN 0.167 nan 8.230 nan 0.000 0.433 77 G N -0.656 108.021 108.800 -0.205 0.000 2.421 77 G HA2 -0.303 4.544 3.960 1.478 0.000 0.216 77 G HA3 -0.303 4.544 3.960 1.478 0.000 0.216 77 G C 1.561 176.480 174.900 0.032 0.000 1.171 77 G CA 1.130 46.195 45.100 -0.059 0.000 0.775 77 G HN 0.414 nan 8.290 nan 0.000 0.543 78 M N -0.141 119.437 119.600 -0.036 0.000 2.117 78 M HA -0.017 5.350 4.480 1.478 0.000 0.262 78 M C 2.540 178.855 176.300 0.025 0.000 1.065 78 M CA 1.612 56.915 55.300 0.005 0.000 1.114 78 M CB -0.211 32.384 32.600 -0.009 0.000 1.361 78 M HN 0.163 nan 8.290 nan 0.000 0.408 79 K N 0.719 121.124 120.400 0.009 0.000 2.097 79 K HA -0.073 5.134 4.320 1.478 0.000 0.205 79 K C 1.786 178.414 176.600 0.047 0.000 1.050 79 K CA 0.997 57.293 56.287 0.015 0.000 0.938 79 K CB -0.050 32.447 32.500 -0.004 0.000 0.718 79 K HN 0.256 nan 8.250 nan 0.000 0.442 80 L N 0.732 122.011 121.223 0.094 0.000 2.046 80 L HA -0.207 5.020 4.340 1.478 0.000 0.208 80 L C 2.323 179.347 176.870 0.256 0.000 1.077 80 L CA 1.448 56.405 54.840 0.196 0.000 0.747 80 L CB -0.338 41.883 42.059 0.270 0.000 0.896 80 L HN 0.305 nan 8.230 nan 0.000 0.432 81 E N -0.568 119.762 120.200 0.216 0.000 2.051 81 E HA -0.224 5.012 4.350 1.478 0.000 0.192 81 E C 2.342 178.900 176.600 -0.071 0.000 0.991 81 E CA 1.090 57.499 56.400 0.014 0.000 0.799 81 E CB -0.034 29.687 29.700 0.036 0.000 0.748 81 E HN 0.367 nan 8.360 nan 0.000 0.449 82 M N 0.663 120.251 119.600 -0.019 0.000 2.080 82 M HA -0.179 5.188 4.480 1.478 0.000 0.260 82 M C 1.952 178.226 176.300 -0.043 0.000 1.068 82 M CA 1.623 56.902 55.300 -0.035 0.000 1.109 82 M CB -0.790 31.802 32.600 -0.014 0.000 1.342 82 M HN 0.103 nan 8.290 nan 0.000 0.405 83 E N -0.413 119.778 120.200 -0.016 0.000 2.106 83 E HA -0.221 5.016 4.350 1.478 0.000 0.192 83 E C 2.019 178.595 176.600 -0.040 0.000 0.984 83 E CA 1.087 57.477 56.400 -0.015 0.000 0.806 83 E CB -0.080 29.627 29.700 0.011 0.000 0.750 83 E HN 0.202 nan 8.360 nan 0.000 0.458 84 K N 1.322 121.686 120.400 -0.061 0.000 2.057 84 K HA -0.044 5.163 4.320 1.478 0.000 0.206 84 K C 1.854 178.342 176.600 -0.187 0.000 1.050 84 K CA 1.320 57.530 56.287 -0.128 0.000 0.935 84 K CB -0.426 31.923 32.500 -0.252 0.000 0.715 84 K HN 0.085 nan 8.250 nan 0.000 0.439 85 A N 0.552 123.251 122.820 -0.202 0.000 1.892 85 A HA -0.252 4.955 4.320 1.478 0.000 0.218 85 A C 2.222 179.725 177.584 -0.134 0.000 1.188 85 A CA 2.101 54.026 52.037 -0.186 0.000 0.631 85 A CB -0.865 18.040 19.000 -0.158 0.000 0.822 85 A HN 0.481 nan 8.150 nan 0.000 0.447 86 Q N -0.186 119.555 119.800 -0.098 0.000 2.084 86 Q HA -0.173 5.054 4.340 1.478 0.000 0.202 86 Q C 1.942 177.899 176.000 -0.073 0.000 0.978 86 Q CA 2.217 57.976 55.803 -0.074 0.000 0.844 86 Q CB -0.396 28.311 28.738 -0.052 0.000 0.898 86 Q HN 0.765 nan 8.270 nan 0.000 0.426 87 E N -1.156 118.999 120.200 -0.074 0.000 2.085 87 E HA -0.160 5.077 4.350 1.478 0.000 0.194 87 E C 1.823 178.370 176.600 -0.087 0.000 0.994 87 E CA 1.432 57.791 56.400 -0.067 0.000 0.801 87 E CB 0.076 29.742 29.700 -0.055 0.000 0.743 87 E HN 0.267 nan 8.360 nan 0.000 0.453 88 V N 1.190 121.029 119.914 -0.125 0.000 2.295 88 V HA -0.278 4.729 4.120 1.478 0.000 0.246 88 V C 2.317 178.334 176.094 -0.129 0.000 1.049 88 V CA 1.704 63.911 62.300 -0.156 0.000 1.024 88 V CB -0.382 31.303 31.823 -0.230 0.000 0.648 88 V HN 0.330 nan 8.190 nan 0.000 0.447 89 I N -0.333 120.168 120.570 -0.115 0.000 2.361 89 I HA -0.164 4.893 4.170 1.478 0.000 0.251 89 I C 2.323 178.399 176.117 -0.068 0.000 1.133 89 I CA 1.220 62.466 61.300 -0.091 0.000 1.413 89 I CB -0.280 37.671 38.000 -0.081 0.000 1.073 89 I HN 0.286 nan 8.210 nan 0.000 0.424 90 E N 0.290 120.453 120.200 -0.062 0.000 2.478 90 E HA 0.076 5.313 4.350 1.478 0.000 0.194 90 E C 0.769 177.344 176.600 -0.042 0.000 1.045 90 E CA 0.105 56.478 56.400 -0.046 0.000 0.868 90 E CB 0.149 29.826 29.700 -0.039 0.000 0.885 90 E HN 0.184 nan 8.360 nan 0.000 0.505 91 S N 0.861 116.530 115.700 -0.051 0.000 2.562 91 S HA 0.079 5.436 4.470 1.478 0.000 0.275 91 S C 0.612 175.192 174.600 -0.032 0.000 1.281 91 S CA -0.625 57.549 58.200 -0.043 0.000 1.045 91 S CB 1.002 64.169 63.200 -0.054 0.000 0.962 91 S HN -0.148 nan 8.310 nan 0.000 0.503 92 D N 2.249 122.637 120.400 -0.020 0.000 2.224 92 D HA 0.062 5.589 4.640 1.478 0.000 0.205 92 D C 0.109 176.408 176.300 -0.001 0.000 0.965 92 D CA 0.949 54.943 54.000 -0.010 0.000 0.852 92 D CB 0.139 40.936 40.800 -0.005 0.000 0.947 92 D HN 0.399 nan 8.370 nan 0.000 0.494 93 S N 1.252 116.950 115.700 -0.003 0.000 2.080 93 S HA 0.175 5.531 4.470 1.478 0.000 0.162 93 S C -1.822 172.779 174.600 0.002 0.000 1.618 93 S CA -1.029 57.179 58.200 0.014 0.000 1.200 93 S CB 1.809 65.019 63.200 0.015 0.000 1.135 93 S HN 0.110 nan 8.310 nan 0.000 0.455 94 P HA -0.082 nan 4.420 nan 0.000 0.217 94 P C 0.913 178.127 177.300 -0.143 0.000 1.150 94 P CA 0.998 64.034 63.100 -0.106 0.000 0.832 94 P CB 0.075 31.686 31.700 -0.148 0.000 0.787 95 W N 0.944 122.186 121.300 -0.097 0.000 2.388 95 W HA -0.067 5.479 4.660 1.477 0.000 0.294 95 W C 2.760 179.187 176.519 -0.153 0.000 1.212 95 W CA 1.182 58.448 57.345 -0.131 0.000 1.271 95 W CB -0.417 28.977 29.460 -0.109 0.000 1.126 95 W HN 0.066 nan 8.180 nan 0.000 0.535 96 E N -0.546 119.722 120.200 0.112 0.000 2.051 96 E HA -0.202 5.035 4.350 1.478 0.000 0.192 96 E C 1.937 178.515 176.600 -0.037 0.000 0.991 96 E CA 2.019 58.433 56.400 0.024 0.000 0.799 96 E CB -0.210 29.502 29.700 0.021 0.000 0.748 96 E HN 0.062 nan 8.360 nan 0.000 0.449 97 T N 1.720 116.245 114.554 -0.049 0.000 2.684 97 T HA -0.206 5.030 4.350 1.478 0.000 0.267 97 T C 1.795 176.430 174.700 -0.108 0.000 1.036 97 T CA 1.338 63.396 62.100 -0.070 0.000 1.148 97 T CB -0.326 68.495 68.868 -0.078 0.000 0.863 97 T HN 0.136 nan 8.240 nan 0.000 0.436 98 L N 1.269 122.379 121.223 -0.188 0.000 2.046 98 L HA -0.008 5.219 4.340 1.478 0.000 0.208 98 L C 2.401 179.105 176.870 -0.276 0.000 1.077 98 L CA 1.710 56.395 54.840 -0.258 0.000 0.747 98 L CB -0.452 41.326 42.059 -0.469 0.000 0.896 98 L HN 0.061 nan 8.230 nan 0.000 0.432 99 R N -0.605 119.653 120.500 -0.402 0.000 2.193 99 R HA -0.085 5.142 4.340 1.478 0.000 0.229 99 R C 2.179 178.319 176.300 -0.266 0.000 1.110 99 R CA 1.182 56.860 56.100 -0.703 0.000 0.988 99 R CB -0.451 29.578 30.300 -0.453 0.000 0.871 99 R HN 0.667 nan 8.270 nan 0.000 0.458 100 S N -0.074 115.575 115.700 -0.086 0.000 2.562 100 S HA -0.033 5.323 4.470 1.478 0.000 0.221 100 S C 0.507 175.182 174.600 0.125 0.000 0.975 100 S CA -0.450 57.761 58.200 0.019 0.000 0.918 100 S CB -0.243 62.967 63.200 0.016 0.000 0.772 100 S HN 0.181 nan 8.310 nan 0.000 0.531 101 F N 3.233 123.176 119.950 -0.011 0.000 2.623 101 F HA 0.128 5.537 4.527 1.471 0.000 0.383 101 F C 1.255 177.120 175.800 0.108 0.000 1.077 101 F CA -1.500 56.537 58.000 0.062 0.000 1.268 101 F CB -0.072 38.981 39.000 0.089 0.000 1.053 101 F HN 0.198 nan 8.300 nan 0.000 0.571 102 Y N 5.443 125.435 120.300 -0.514 0.000 2.181 102 Y HA -0.280 5.143 4.550 1.454 0.000 0.284 102 Y C 1.396 176.926 175.900 -0.617 0.000 1.179 102 Y CA 2.094 59.828 58.100 -0.610 0.000 1.179 102 Y CB -0.460 37.514 38.460 -0.811 0.000 0.973 102 Y HN 0.529 nan 8.280 nan 0.000 0.519 103 F N -2.117 117.381 119.950 -0.754 0.000 2.765 103 F HA 0.072 5.606 4.527 1.677 0.000 0.302 103 F C 1.818 177.637 175.800 0.033 0.000 1.111 103 F CA -0.465 57.311 58.000 -0.373 0.000 1.359 103 F CB -1.217 37.675 39.000 -0.180 0.000 1.097 103 F HN 0.070 nan 8.300 nan 0.000 0.577 104 Y N 2.597 122.958 120.300 0.103 0.000 2.081 104 Y HA -0.212 5.225 4.550 1.479 0.000 0.280 104 Y C -0.666 175.370 175.900 0.227 0.000 1.163 104 Y CA 2.141 60.398 58.100 0.263 0.000 1.135 104 Y CB -1.619 36.971 38.460 0.218 0.000 0.970 104 Y HN -0.032 nan 8.280 nan 0.000 0.498 105 P HA -0.167 nan 4.420 nan 0.000 0.216 105 P C 1.147 178.460 177.300 0.021 0.000 1.150 105 P CA 2.248 65.398 63.100 0.083 0.000 0.837 105 P CB -0.098 31.648 31.700 0.076 0.000 0.786 106 R N -1.849 118.678 120.500 0.046 0.000 2.092 106 R HA -0.131 5.095 4.340 1.478 0.000 0.231 106 R C 2.393 178.666 176.300 -0.045 0.000 1.119 106 R CA 1.281 57.373 56.100 -0.014 0.000 0.970 106 R CB -0.992 29.294 30.300 -0.024 0.000 0.864 106 R HN 0.265 nan 8.270 nan 0.000 0.440 107 Y N 1.124 121.383 120.300 -0.067 0.000 2.207 107 Y HA -0.201 5.252 4.550 1.505 0.000 0.287 107 Y C 2.223 178.061 175.900 -0.104 0.000 1.156 107 Y CA 1.296 59.348 58.100 -0.081 0.000 1.182 107 Y CB -0.189 38.224 38.460 -0.079 0.000 0.979 107 Y HN 0.003 nan 8.280 nan 0.000 0.521 108 L N -0.549 120.663 121.223 -0.017 0.000 2.046 108 L HA -0.216 5.011 4.340 1.478 0.000 0.208 108 L C 2.372 179.259 176.870 0.028 0.000 1.077 108 L CA 1.248 56.077 54.840 -0.018 0.000 0.747 108 L CB -0.409 41.609 42.059 -0.068 0.000 0.896 108 L HN 0.225 nan 8.230 nan 0.000 0.432 109 E N -0.092 120.104 120.200 -0.006 0.000 2.072 109 E HA -0.181 5.055 4.350 1.478 0.000 0.190 109 E C 2.090 178.665 176.600 -0.042 0.000 0.982 109 E CA 0.833 57.221 56.400 -0.021 0.000 0.803 109 E CB -0.291 29.385 29.700 -0.041 0.000 0.755 109 E HN 0.233 nan 8.360 nan 0.000 0.453 110 L N 1.065 122.246 121.223 -0.070 0.000 2.012 110 L HA -0.179 5.048 4.340 1.478 0.000 0.210 110 L C 2.176 179.008 176.870 -0.064 0.000 1.073 110 L CA 1.505 56.283 54.840 -0.104 0.000 0.748 110 L CB -0.689 41.260 42.059 -0.183 0.000 0.891 110 L HN 0.113 nan 8.230 nan 0.000 0.431 111 L N -0.376 120.851 121.223 0.007 0.000 2.056 111 L HA -0.232 4.995 4.340 1.478 0.000 0.207 111 L C 2.583 179.424 176.870 -0.048 0.000 1.078 111 L CA 1.781 56.645 54.840 0.040 0.000 0.749 111 L CB -1.108 41.078 42.059 0.212 0.000 0.901 111 L HN 0.447 nan 8.230 nan 0.000 0.433 112 K N 0.040 120.471 120.400 0.051 0.000 2.044 112 K HA -0.218 4.989 4.320 1.478 0.000 0.210 112 K C 1.856 178.395 176.600 -0.103 0.000 1.049 112 K CA 1.679 57.987 56.287 0.035 0.000 0.927 112 K CB 0.101 32.643 32.500 0.070 0.000 0.713 112 K HN 0.285 nan 8.250 nan 0.000 0.443 113 N N 1.059 119.694 118.700 -0.107 0.000 2.061 113 N HA -0.200 5.427 4.740 1.478 0.000 0.193 113 N C 1.555 176.929 175.510 -0.227 0.000 1.030 113 N CA 1.722 54.686 53.050 -0.143 0.000 0.856 113 N CB -0.283 38.129 38.487 -0.125 0.000 1.023 113 N HN 0.382 nan 8.380 nan 0.000 0.424 114 E N 0.345 120.386 120.200 -0.265 0.000 2.106 114 E HA 0.004 5.241 4.350 1.478 0.000 0.192 114 E C 1.951 178.053 176.600 -0.831 0.000 0.984 114 E CA 0.888 57.069 56.400 -0.365 0.000 0.806 114 E CB -0.074 29.517 29.700 -0.180 0.000 0.750 114 E HN 0.372 nan 8.360 nan 0.000 0.458 115 A N 1.451 123.676 122.820 -0.991 0.000 1.933 115 A HA -0.103 5.104 4.320 1.478 0.000 0.218 115 A C 2.356 179.475 177.584 -0.775 0.000 1.175 115 A CA 1.612 52.795 52.037 -1.424 0.000 0.628 115 A CB -0.550 17.826 19.000 -1.041 0.000 0.814 115 A HN 0.291 nan 8.150 nan 0.000 0.444 116 A N -0.418 122.142 122.820 -0.433 0.000 1.873 116 A HA -0.006 5.201 4.320 1.478 0.000 0.215 116 A C 2.125 179.569 177.584 -0.234 0.000 1.186 116 A CA 1.659 53.549 52.037 -0.246 0.000 0.616 116 A CB -0.708 18.201 19.000 -0.152 0.000 0.823 116 A HN 0.688 nan 8.150 nan 0.000 0.442 117 L N -0.011 121.054 121.223 -0.263 0.000 2.042 117 L HA -0.069 5.158 4.340 1.478 0.000 0.210 117 L C 2.108 178.884 176.870 -0.157 0.000 1.076 117 L CA 2.410 57.139 54.840 -0.185 0.000 0.749 117 L CB -0.684 41.263 42.059 -0.186 0.000 0.893 117 L HN 0.299 nan 8.230 nan 0.000 0.432 118 G N -2.034 106.594 108.800 -0.286 0.000 3.088 118 G HA2 -0.005 4.842 3.960 1.478 0.000 0.217 118 G HA3 -0.005 4.842 3.960 1.478 0.000 0.217 118 G C 0.535 175.458 174.900 0.039 0.000 1.159 118 G CA 0.136 45.193 45.100 -0.072 0.000 0.760 118 G HN 0.366 nan 8.290 nan 0.000 0.550 119 R N -0.354 120.082 120.500 -0.107 0.000 3.188 119 R HA -0.195 5.032 4.340 1.478 0.000 0.247 119 R C -0.779 175.628 176.300 0.177 0.000 0.918 119 R CA -0.259 55.847 56.100 0.010 0.000 0.629 119 R CB -2.680 27.657 30.300 0.061 0.000 1.087 119 R HN 0.102 nan 8.270 nan 0.000 0.462 120 F N 1.673 121.607 119.950 -0.026 0.000 2.529 120 F HA 0.307 5.718 4.527 1.473 0.000 0.365 120 F C 1.433 177.261 175.800 0.047 0.000 1.102 120 F CA -0.026 57.967 58.000 -0.012 0.000 1.271 120 F CB 0.459 39.398 39.000 -0.103 0.000 1.120 120 F HN 0.136 nan 8.300 nan 0.000 0.579 121 R N 2.463 123.111 120.500 0.246 0.000 2.807 121 R HA 0.474 5.701 4.340 1.478 0.000 0.276 121 R C -0.321 176.061 176.300 0.137 0.000 0.979 121 R CA -1.275 54.926 56.100 0.169 0.000 0.928 121 R CB 2.105 32.477 30.300 0.120 0.000 1.191 121 R HN 0.548 nan 8.270 nan 0.000 0.471 122 R N 0.319 120.890 120.500 0.118 0.000 2.583 122 R HA 0.028 5.255 4.340 1.478 0.000 0.274 122 R C 0.963 177.301 176.300 0.062 0.000 0.998 122 R CA 1.643 57.795 56.100 0.086 0.000 1.081 122 R CB 0.162 30.499 30.300 0.062 0.000 0.940 122 R HN 1.040 nan 8.270 nan 0.000 0.413 123 G N 1.835 110.665 108.800 0.051 0.000 2.205 123 G HA2 -0.326 4.521 3.960 1.478 0.000 0.261 123 G HA3 -0.326 4.521 3.960 1.478 0.000 0.261 123 G C 0.130 175.052 174.900 0.037 0.000 0.980 123 G CA 0.270 45.394 45.100 0.039 0.000 0.632 123 G HN 0.641 nan 8.290 nan 0.000 0.533 124 E N 0.263 120.486 120.200 0.039 0.000 2.408 124 E HA 0.421 5.658 4.350 1.478 0.000 0.259 124 E C 0.580 177.187 176.600 0.012 0.000 1.110 124 E CA -0.166 56.252 56.400 0.029 0.000 0.929 124 E CB 0.395 30.112 29.700 0.028 0.000 0.971 124 E HN 0.379 nan 8.360 nan 0.000 0.438 125 R N 0.756 121.274 120.500 0.031 0.000 2.294 125 R HA 0.511 5.738 4.340 1.478 0.000 0.319 125 R C -0.875 175.450 176.300 0.042 0.000 0.984 125 R CA -0.445 55.684 56.100 0.049 0.000 0.861 125 R CB 1.661 32.019 30.300 0.097 0.000 1.104 125 R HN 0.401 nan 8.270 nan 0.000 0.451 126 A N 2.777 125.589 122.820 -0.013 0.000 2.350 126 A HA 0.661 5.867 4.320 1.478 0.000 0.324 126 A C -0.776 176.769 177.584 -0.065 0.000 1.118 126 A CA -0.683 51.313 52.037 -0.067 0.000 0.783 126 A CB 1.494 20.399 19.000 -0.158 0.000 1.236 126 A HN 0.447 nan 8.150 nan 0.000 0.457 127 V N 1.893 121.716 119.914 -0.152 0.000 2.540 127 V HA 0.508 5.515 4.120 1.478 0.000 0.302 127 V C -1.103 174.924 176.094 -0.110 0.000 1.035 127 V CA -0.329 61.841 62.300 -0.216 0.000 0.873 127 V CB 1.404 32.888 31.823 -0.565 0.000 0.992 127 V HN 0.791 nan 8.190 nan 0.000 0.428 128 F N 5.645 125.493 119.950 -0.170 0.000 2.449 128 F HA 0.664 6.067 4.527 1.460 0.000 0.342 128 F C -0.291 175.435 175.800 -0.123 0.000 1.127 128 F CA -0.680 57.246 58.000 -0.123 0.000 0.975 128 F CB 1.127 40.083 39.000 -0.074 0.000 1.146 128 F HN 0.346 nan 8.300 nan 0.000 0.444 129 I N 5.922 126.082 120.570 -0.684 0.000 2.304 129 I HA 0.458 5.515 4.170 1.478 0.000 0.291 129 I C 0.522 176.306 176.117 -0.555 0.000 1.018 129 I CA -0.369 60.647 61.300 -0.473 0.000 1.260 129 I CB 1.040 38.800 38.000 -0.402 0.000 1.390 129 I HN 0.913 nan 8.210 nan 0.000 0.475 130 G N 4.168 112.845 108.800 -0.204 0.000 2.580 130 G HA2 -0.151 4.695 3.960 1.478 0.000 0.204 130 G HA3 -0.151 4.695 3.960 1.478 0.000 0.204 130 G C 0.722 175.755 174.900 0.221 0.000 1.107 130 G CA -0.185 44.885 45.100 -0.051 0.000 0.881 130 G HN 0.909 nan 8.290 nan 0.000 0.497 131 G N 0.177 109.127 108.800 0.250 0.000 2.440 131 G HA2 0.421 5.268 3.960 1.478 0.000 0.218 131 G HA3 0.421 5.268 3.960 1.478 0.000 0.218 131 G C 1.762 176.738 174.900 0.126 0.000 1.154 131 G CA 1.875 47.129 45.100 0.255 0.000 0.767 131 G HN 2.401 nan 8.290 nan 0.000 0.552 132 G N -0.173 108.671 108.800 0.073 0.000 2.796 132 G HA2 -0.132 4.714 3.960 1.478 0.000 0.226 132 G HA3 -0.132 4.714 3.960 1.478 0.000 0.226 132 G C -0.911 173.979 174.900 -0.018 0.000 1.381 132 G CA 0.139 45.256 45.100 0.028 0.000 0.867 132 G HN 0.304 nan 8.290 nan 0.000 0.552 133 P HA 0.079 nan 4.420 nan 0.000 0.223 133 P C 0.788 178.013 177.300 -0.125 0.000 1.151 133 P CA 1.046 64.103 63.100 -0.072 0.000 0.787 133 P CB 0.255 31.915 31.700 -0.066 0.000 0.788 134 L N 2.268 123.396 121.223 -0.158 0.000 2.408 134 L HA 0.435 5.662 4.340 1.478 0.000 0.257 134 L C -2.485 174.240 176.870 -0.243 0.000 1.053 134 L CA -2.303 52.383 54.840 -0.257 0.000 0.922 134 L CB 1.445 43.259 42.059 -0.407 0.000 1.261 134 L HN -0.234 nan 8.230 nan 0.000 0.458 135 P HA 0.060 nan 4.420 nan 0.000 0.220 135 P C 1.136 178.271 177.300 -0.275 0.000 1.806 135 P CA 0.018 62.993 63.100 -0.208 0.000 0.976 135 P CB 0.366 31.978 31.700 -0.146 0.000 1.952 136 L N 0.496 121.521 121.223 -0.329 0.000 2.046 136 L HA -0.167 5.060 4.340 1.478 0.000 0.208 136 L C 2.051 178.778 176.870 -0.239 0.000 1.077 136 L CA 1.857 56.492 54.840 -0.343 0.000 0.747 136 L CB -0.723 40.965 42.059 -0.618 0.000 0.896 136 L HN 0.141 nan 8.230 nan 0.000 0.432 137 T N -0.753 113.624 114.554 -0.295 0.000 2.674 137 T HA -0.152 5.085 4.350 1.478 0.000 0.265 137 T C 1.675 176.218 174.700 -0.263 0.000 1.039 137 T CA 1.296 63.229 62.100 -0.279 0.000 1.150 137 T CB -0.685 67.802 68.868 -0.635 0.000 0.864 137 T HN 0.590 nan 8.240 nan 0.000 0.427 138 G N 1.446 110.012 108.800 -0.390 0.000 2.491 138 G HA2 -0.217 4.630 3.960 1.478 0.000 0.218 138 G HA3 -0.217 4.630 3.960 1.478 0.000 0.218 138 G C 1.539 176.404 174.900 -0.059 0.000 1.180 138 G CA 0.891 45.879 45.100 -0.187 0.000 0.774 138 G HN 0.501 nan 8.290 nan 0.000 0.562 139 I N 0.451 120.979 120.570 -0.070 0.000 2.151 139 I HA -0.204 4.853 4.170 1.478 0.000 0.243 139 I C 2.732 178.943 176.117 0.156 0.000 1.080 139 I CA 0.985 62.295 61.300 0.017 0.000 1.339 139 I CB -0.221 37.729 38.000 -0.084 0.000 1.039 139 I HN 0.139 nan 8.210 nan 0.000 0.409 140 L N -0.215 121.099 121.223 0.151 0.000 2.156 140 L HA -0.174 5.053 4.340 1.478 0.000 0.208 140 L C 2.489 179.548 176.870 0.316 0.000 1.095 140 L CA 0.911 55.909 54.840 0.263 0.000 0.770 140 L CB -0.504 41.703 42.059 0.246 0.000 0.914 140 L HN 0.274 nan 8.230 nan 0.000 0.439 141 L N -0.820 120.547 121.223 0.241 0.000 2.042 141 L HA -0.251 4.975 4.340 1.478 0.000 0.210 141 L C 2.840 179.838 176.870 0.214 0.000 1.076 141 L CA 1.585 56.573 54.840 0.246 0.000 0.749 141 L CB -0.481 41.611 42.059 0.055 0.000 0.893 141 L HN 0.278 nan 8.230 nan 0.000 0.432 142 S N -1.275 114.520 115.700 0.158 0.000 2.348 142 S HA -0.222 5.135 4.470 1.478 0.000 0.219 142 S C 2.041 176.730 174.600 0.147 0.000 1.033 142 S CA 1.094 59.374 58.200 0.134 0.000 0.974 142 S CB -0.204 63.065 63.200 0.114 0.000 0.868 142 S HN 0.550 nan 8.310 nan 0.000 0.459 143 H N 0.203 119.331 119.070 0.097 0.000 2.353 143 H HA 0.053 5.496 4.556 1.478 0.000 0.300 143 H C 1.758 177.059 175.328 -0.045 0.000 1.090 143 H CA 2.181 58.267 56.048 0.063 0.000 1.327 143 H CB -0.120 29.754 29.762 0.186 0.000 1.383 143 H HN 0.274 nan 8.280 nan 0.000 0.508 144 V N -1.004 118.890 119.914 -0.034 0.000 2.575 144 V HA -0.096 4.911 4.120 1.478 0.000 0.242 144 V C 1.173 176.980 176.094 -0.479 0.000 1.045 144 V CA 1.186 63.260 62.300 -0.377 0.000 1.065 144 V CB -0.318 31.146 31.823 -0.598 0.000 0.717 144 V HN 0.406 nan 8.190 nan 0.000 0.467 145 Y N 0.573 120.922 120.300 0.082 0.000 2.458 145 Y HA 0.493 5.928 4.550 1.476 0.000 0.256 145 Y C 1.895 177.832 175.900 0.062 0.000 1.159 145 Y CA 0.197 58.356 58.100 0.099 0.000 1.261 145 Y CB 0.003 38.580 38.460 0.193 0.000 1.119 145 Y HN 0.307 nan 8.280 nan 0.000 0.524 146 G N 1.000 109.866 108.800 0.110 0.000 2.225 146 G HA2 -0.337 4.510 3.960 1.478 0.000 0.267 146 G HA3 -0.337 4.510 3.960 1.478 0.000 0.267 146 G C 0.129 175.074 174.900 0.076 0.000 1.024 146 G CA 0.229 45.370 45.100 0.067 0.000 0.784 146 G HN 0.285 nan 8.290 nan 0.000 0.507 147 M N -0.558 119.095 119.600 0.088 0.000 2.291 147 M HA 0.438 5.805 4.480 1.478 0.000 0.324 147 M C 1.047 177.365 176.300 0.031 0.000 1.148 147 M CA -0.345 54.978 55.300 0.038 0.000 1.104 147 M CB 0.923 33.507 32.600 -0.026 0.000 1.483 147 M HN 0.098 nan 8.290 nan 0.000 0.467 148 R N 1.052 121.564 120.500 0.019 0.000 2.265 148 R HA 0.595 5.822 4.340 1.478 0.000 0.319 148 R C -1.370 174.938 176.300 0.013 0.000 1.006 148 R CA -0.522 55.591 56.100 0.023 0.000 0.880 148 R CB 0.973 31.289 30.300 0.027 0.000 1.077 148 R HN 0.426 nan 8.270 nan 0.000 0.454 149 V N 3.329 123.250 119.914 0.013 0.000 2.638 149 V HA 0.288 5.295 4.120 1.478 0.000 0.306 149 V C -0.480 175.616 176.094 0.002 0.000 1.052 149 V CA -1.047 61.254 62.300 0.002 0.000 0.885 149 V CB 2.111 33.935 31.823 0.002 0.000 0.999 149 V HN 0.712 nan 8.190 nan 0.000 0.424 150 N N 2.592 121.288 118.700 -0.007 0.000 2.417 150 N HA 0.540 6.167 4.740 1.478 0.000 0.274 150 N C -0.867 174.641 175.510 -0.002 0.000 0.987 150 N CA -0.225 52.817 53.050 -0.013 0.000 0.912 150 N CB 2.392 40.860 38.487 -0.030 0.000 1.177 150 N HN 0.410 nan 8.380 nan 0.000 0.490 151 V N 2.431 122.355 119.914 0.018 0.000 2.481 151 V HA 0.385 5.391 4.120 1.478 0.000 0.286 151 V C 0.275 176.386 176.094 0.029 0.000 1.042 151 V CA -0.694 61.648 62.300 0.070 0.000 0.928 151 V CB 1.829 33.688 31.823 0.060 0.000 0.986 151 V HN 0.261 nan 8.190 nan 0.000 0.462 152 V N 3.838 123.766 119.914 0.023 0.000 2.435 152 V HA 0.631 5.638 4.120 1.478 0.000 0.290 152 V C -0.381 175.707 176.094 -0.009 0.000 1.030 152 V CA -0.484 61.800 62.300 -0.027 0.000 0.881 152 V CB 1.735 33.507 31.823 -0.085 0.000 0.983 152 V HN 0.958 nan 8.190 nan 0.000 0.445 153 E N 3.185 123.377 120.200 -0.014 0.000 2.278 153 E HA 0.407 5.644 4.350 1.478 0.000 0.272 153 E C -0.067 176.523 176.600 -0.017 0.000 0.890 153 E CA -0.486 55.910 56.400 -0.007 0.000 0.770 153 E CB 1.847 31.549 29.700 0.003 0.000 1.212 153 E HN 0.529 nan 8.360 nan 0.000 0.415 154 I N 2.318 122.878 120.570 -0.018 0.000 2.617 154 I HA 0.060 5.117 4.170 1.478 0.000 0.256 154 I C 0.053 176.163 176.117 -0.011 0.000 1.167 154 I CA 0.553 61.842 61.300 -0.018 0.000 1.469 154 I CB 0.398 38.387 38.000 -0.019 0.000 1.098 154 I HN 0.428 nan 8.210 nan 0.000 0.436 155 E N 1.610 121.805 120.200 -0.008 0.000 2.089 155 E HA 0.132 5.369 4.350 1.478 0.000 0.284 155 E C -1.769 174.825 176.600 -0.009 0.000 1.023 155 E CA -1.730 54.667 56.400 -0.006 0.000 0.819 155 E CB 1.168 30.867 29.700 -0.003 0.000 1.076 155 E HN 0.159 nan 8.360 nan 0.000 0.396 156 P HA -0.190 nan 4.420 nan 0.000 0.216 156 P C 0.648 177.940 177.300 -0.013 0.000 1.153 156 P CA 1.231 64.325 63.100 -0.011 0.000 0.858 156 P CB 0.399 32.094 31.700 -0.009 0.000 0.789 157 D N -1.330 119.063 120.400 -0.011 0.000 2.149 157 D HA -0.083 5.444 4.640 1.478 0.000 0.201 157 D C 1.935 178.224 176.300 -0.018 0.000 0.972 157 D CA 0.797 54.789 54.000 -0.014 0.000 0.835 157 D CB -0.517 40.277 40.800 -0.011 0.000 0.966 157 D HN 0.069 nan 8.370 nan 0.000 0.476 158 I N 1.370 121.930 120.570 -0.016 0.000 2.202 158 I HA -0.162 4.895 4.170 1.478 0.000 0.242 158 I C 2.491 178.593 176.117 -0.024 0.000 1.091 158 I CA 0.601 61.889 61.300 -0.020 0.000 1.368 158 I CB -1.370 36.623 38.000 -0.012 0.000 1.058 158 I HN -0.121 nan 8.210 nan 0.000 0.410 159 A N 0.716 123.525 122.820 -0.019 0.000 1.892 159 A HA -0.249 4.958 4.320 1.478 0.000 0.218 159 A C 2.276 179.844 177.584 -0.028 0.000 1.188 159 A CA 1.956 53.980 52.037 -0.021 0.000 0.631 159 A CB -0.776 18.214 19.000 -0.017 0.000 0.822 159 A HN 0.492 nan 8.150 nan 0.000 0.447 160 E N -0.514 119.671 120.200 -0.026 0.000 2.085 160 E HA -0.155 5.082 4.350 1.478 0.000 0.194 160 E C 2.022 178.599 176.600 -0.037 0.000 0.994 160 E CA 0.978 57.361 56.400 -0.028 0.000 0.801 160 E CB -0.250 29.436 29.700 -0.024 0.000 0.743 160 E HN 0.592 nan 8.360 nan 0.000 0.453 161 L N 0.984 122.183 121.223 -0.041 0.000 2.017 161 L HA -0.211 5.016 4.340 1.478 0.000 0.208 161 L C 2.707 179.536 176.870 -0.068 0.000 1.073 161 L CA 1.815 56.623 54.840 -0.053 0.000 0.745 161 L CB -0.494 41.533 42.059 -0.053 0.000 0.894 161 L HN 0.259 nan 8.230 nan 0.000 0.432 162 S N -0.627 115.033 115.700 -0.066 0.000 2.382 162 S HA -0.223 5.134 4.470 1.478 0.000 0.228 162 S C 1.978 176.530 174.600 -0.079 0.000 1.027 162 S CA 0.829 58.981 58.200 -0.081 0.000 0.991 162 S CB -0.406 62.755 63.200 -0.066 0.000 0.823 162 S HN 0.408 nan 8.310 nan 0.000 0.469 163 R N 1.321 121.786 120.500 -0.059 0.000 2.096 163 R HA 0.072 5.298 4.340 1.478 0.000 0.235 163 R C 2.530 178.794 176.300 -0.061 0.000 1.127 163 R CA 1.399 57.468 56.100 -0.052 0.000 0.968 163 R CB -0.247 30.031 30.300 -0.037 0.000 0.861 163 R HN 0.476 nan 8.270 nan 0.000 0.440 164 K N 0.288 120.650 120.400 -0.063 0.000 2.147 164 K HA -0.081 5.126 4.320 1.478 0.000 0.205 164 K C 2.055 178.599 176.600 -0.093 0.000 1.049 164 K CA 1.081 57.327 56.287 -0.067 0.000 0.936 164 K CB -0.004 32.460 32.500 -0.061 0.000 0.722 164 K HN 0.037 nan 8.250 nan 0.000 0.446 165 V N 1.855 121.698 119.914 -0.117 0.000 2.307 165 V HA -0.231 4.776 4.120 1.478 0.000 0.245 165 V C 2.223 178.210 176.094 -0.178 0.000 1.045 165 V CA 1.524 63.724 62.300 -0.167 0.000 1.024 165 V CB -0.355 31.350 31.823 -0.197 0.000 0.651 165 V HN 0.239 nan 8.190 nan 0.000 0.449 166 I N 0.056 120.541 120.570 -0.142 0.000 2.194 166 I HA -0.303 4.754 4.170 1.478 0.000 0.246 166 I C 2.533 178.602 176.117 -0.081 0.000 1.093 166 I CA 1.899 63.130 61.300 -0.115 0.000 1.355 166 I CB -0.392 37.563 38.000 -0.075 0.000 1.046 166 I HN 0.402 nan 8.210 nan 0.000 0.413 167 E N 0.599 120.759 120.200 -0.067 0.000 2.072 167 E HA -0.117 5.120 4.350 1.478 0.000 0.190 167 E C 2.345 178.917 176.600 -0.046 0.000 0.982 167 E CA 1.058 57.434 56.400 -0.041 0.000 0.803 167 E CB -0.383 29.296 29.700 -0.035 0.000 0.755 167 E HN 0.568 nan 8.360 nan 0.000 0.453 168 G N 1.326 110.081 108.800 -0.075 0.000 2.469 168 G HA2 -0.260 4.587 3.960 1.478 0.000 0.219 168 G HA3 -0.260 4.587 3.960 1.478 0.000 0.219 168 G C 1.510 176.357 174.900 -0.088 0.000 1.150 168 G CA 0.717 45.767 45.100 -0.083 0.000 0.763 168 G HN 0.112 nan 8.290 nan 0.000 0.561 169 L N 0.274 121.410 121.223 -0.144 0.000 2.395 169 L HA 0.232 5.458 4.340 1.478 0.000 0.218 169 L C 2.085 179.004 176.870 0.082 0.000 1.130 169 L CA 0.449 55.189 54.840 -0.168 0.000 0.826 169 L CB -0.196 41.575 42.059 -0.480 0.000 0.941 169 L HN 0.373 nan 8.230 nan 0.000 0.451 170 G N 0.622 109.454 108.800 0.054 0.000 2.221 170 G HA2 -0.244 4.603 3.960 1.478 0.000 0.265 170 G HA3 -0.244 4.603 3.960 1.478 0.000 0.265 170 G C 0.124 175.110 174.900 0.143 0.000 1.041 170 G CA 0.095 45.253 45.100 0.096 0.000 0.807 170 G HN 0.112 nan 8.290 nan 0.000 0.502 171 V N 0.263 120.257 119.914 0.133 0.000 2.530 171 V HA 0.425 5.432 4.120 1.478 0.000 0.282 171 V C 0.621 176.776 176.094 0.103 0.000 1.048 171 V CA 0.040 62.443 62.300 0.171 0.000 0.997 171 V CB 1.625 33.541 31.823 0.156 0.000 0.987 171 V HN 0.458 nan 8.190 nan 0.000 0.477 172 D N 2.730 123.194 120.400 0.107 0.000 2.229 172 D HA 0.578 6.105 4.640 1.478 0.000 0.249 172 D C 0.857 177.194 176.300 0.061 0.000 1.027 172 D CA 0.847 54.887 54.000 0.068 0.000 0.923 172 D CB 1.409 42.243 40.800 0.058 0.000 1.174 172 D HN 0.855 nan 8.370 nan 0.000 0.443 173 G N 0.889 109.714 108.800 0.042 0.000 2.160 173 G HA2 -0.169 4.678 3.960 1.478 0.000 0.251 173 G HA3 -0.169 4.678 3.960 1.478 0.000 0.251 173 G C -0.304 174.614 174.900 0.031 0.000 1.008 173 G CA 0.298 45.419 45.100 0.035 0.000 0.724 173 G HN 0.503 nan 8.290 nan 0.000 0.514 174 V N 1.169 121.098 119.914 0.026 0.000 2.409 174 V HA 0.535 5.541 4.120 1.478 0.000 0.290 174 V C 0.075 176.170 176.094 0.001 0.000 1.017 174 V CA -1.023 61.283 62.300 0.012 0.000 0.841 174 V CB 1.731 33.558 31.823 0.007 0.000 1.003 174 V HN 0.460 nan 8.190 nan 0.000 0.426 175 N N 3.339 122.038 118.700 -0.001 0.000 2.319 175 N HA 0.640 6.267 4.740 1.478 0.000 0.305 175 N C -1.538 173.966 175.510 -0.010 0.000 1.103 175 N CA -0.374 52.672 53.050 -0.006 0.000 0.815 175 N CB 2.612 41.098 38.487 -0.002 0.000 1.288 175 N HN 0.371 nan 8.380 nan 0.000 0.493 176 V N 4.035 123.941 119.914 -0.014 0.000 2.398 176 V HA 0.449 5.456 4.120 1.478 0.000 0.286 176 V C 0.216 176.301 176.094 -0.015 0.000 1.026 176 V CA -0.653 61.639 62.300 -0.013 0.000 0.868 176 V CB 1.217 33.029 31.823 -0.018 0.000 0.982 176 V HN 0.538 nan 8.190 nan 0.000 0.443 177 I N 3.676 124.235 120.570 -0.018 0.000 2.321 177 I HA 0.282 5.339 4.170 1.478 0.000 0.291 177 I C 0.424 176.527 176.117 -0.024 0.000 0.998 177 I CA -0.208 61.078 61.300 -0.023 0.000 1.227 177 I CB 1.637 39.618 38.000 -0.032 0.000 1.368 177 I HN 0.519 nan 8.210 nan 0.000 0.466 178 T N 5.352 119.893 114.554 -0.022 0.000 2.752 178 T HA 0.545 5.782 4.350 1.478 0.000 0.295 178 T C 0.436 175.120 174.700 -0.026 0.000 0.923 178 T CA -0.283 61.804 62.100 -0.021 0.000 1.112 178 T CB 0.857 69.714 68.868 -0.017 0.000 0.884 178 T HN 0.999 nan 8.240 nan 0.000 0.525 179 G N 3.046 111.828 108.800 -0.029 0.000 2.324 179 G HA2 0.413 5.260 3.960 1.478 0.000 0.293 179 G HA3 0.413 5.260 3.960 1.478 0.000 0.293 179 G C -1.616 173.261 174.900 -0.039 0.000 1.297 179 G CA -0.823 44.257 45.100 -0.033 0.000 0.853 179 G HN 0.672 nan 8.290 nan 0.000 0.535 180 D N -1.126 119.252 120.400 -0.038 0.000 2.478 180 D HA 0.284 5.811 4.640 1.478 0.000 0.269 180 D C 1.498 177.762 176.300 -0.061 0.000 1.232 180 D CA 0.117 54.092 54.000 -0.041 0.000 1.059 180 D CB 0.457 41.245 40.800 -0.021 0.000 1.104 180 D HN 0.540 nan 8.370 nan 0.000 0.566 181 E N -0.801 119.362 120.200 -0.062 0.000 2.333 181 E HA -0.173 5.064 4.350 1.478 0.000 0.198 181 E C 1.285 177.846 176.600 -0.065 0.000 1.007 181 E CA 0.953 57.305 56.400 -0.079 0.000 0.845 181 E CB -0.933 28.718 29.700 -0.083 0.000 0.766 181 E HN 0.455 nan 8.360 nan 0.000 0.507 182 T N 1.432 115.958 114.554 -0.048 0.000 3.035 182 T HA -0.033 5.204 4.350 1.478 0.000 0.268 182 T C 1.808 176.348 174.700 -0.267 0.000 1.109 182 T CA 1.070 63.101 62.100 -0.115 0.000 1.119 182 T CB -0.276 68.599 68.868 0.011 0.000 0.900 182 T HN 0.328 nan 8.240 nan 0.000 0.503 183 V N 1.401 121.216 119.914 -0.164 0.000 2.867 183 V HA -0.097 4.910 4.120 1.478 0.000 0.260 183 V C 2.106 178.099 176.094 -0.167 0.000 1.099 183 V CA 1.524 63.735 62.300 -0.148 0.000 1.122 183 V CB -1.423 30.343 31.823 -0.094 0.000 0.708 183 V HN 0.729 nan 8.190 nan 0.000 0.490 184 I N -1.102 119.349 120.570 -0.199 0.000 2.916 184 I HA -0.094 4.963 4.170 1.478 0.000 0.267 184 I C 2.047 178.119 176.117 -0.074 0.000 1.263 184 I CA 1.988 63.232 61.300 -0.094 0.000 1.471 184 I CB -0.796 37.164 38.000 -0.068 0.000 1.089 184 I HN 0.309 nan 8.210 nan 0.000 0.468 185 D N 2.456 122.594 120.400 -0.438 0.000 2.133 185 D HA -0.160 5.367 4.640 1.478 0.000 0.195 185 D C 2.074 178.324 176.300 -0.084 0.000 0.997 185 D CA 1.858 55.614 54.000 -0.405 0.000 0.840 185 D CB -0.262 40.172 40.800 -0.610 0.000 0.947 185 D HN 0.454 nan 8.370 nan 0.000 0.452 186 G N -0.753 108.007 108.800 -0.066 0.000 3.284 186 G HA2 0.287 5.134 3.960 1.478 0.000 0.236 186 G HA3 0.287 5.134 3.960 1.478 0.000 0.236 186 G C 0.289 175.212 174.900 0.038 0.000 1.158 186 G CA -0.277 44.819 45.100 -0.008 0.000 0.774 186 G HN 0.207 nan 8.290 nan 0.000 0.545 187 L N -0.089 121.196 121.223 0.104 0.000 2.334 187 L HA 0.565 5.792 4.340 1.478 0.000 0.270 187 L C -0.381 176.622 176.870 0.221 0.000 1.018 187 L CA -0.853 54.106 54.840 0.198 0.000 0.811 187 L CB 2.044 44.263 42.059 0.267 0.000 1.271 187 L HN 0.027 nan 8.230 nan 0.000 0.443 188 E N 2.109 122.419 120.200 0.183 0.000 2.191 188 E HA 0.580 5.817 4.350 1.478 0.000 0.263 188 E C -1.574 175.098 176.600 0.121 0.000 0.881 188 E CA -0.426 55.979 56.400 0.009 0.000 0.757 188 E CB 2.047 31.742 29.700 -0.008 0.000 1.147 188 E HN 0.369 nan 8.360 nan 0.000 0.414 189 F N -0.430 119.530 119.950 0.016 0.000 2.693 189 F HA 0.457 5.873 4.527 1.481 0.000 0.309 189 F C -0.127 175.687 175.800 0.022 0.000 1.129 189 F CA -0.974 57.033 58.000 0.011 0.000 0.948 189 F CB 1.069 40.071 39.000 0.002 0.000 1.315 189 F HN 0.125 nan 8.300 nan 0.000 0.447 190 D N 0.612 121.136 120.400 0.206 0.000 2.323 190 D HA 0.098 5.625 4.640 1.478 0.000 0.218 190 D C 0.221 176.637 176.300 0.195 0.000 0.973 190 D CA 1.367 55.447 54.000 0.133 0.000 0.890 190 D CB 1.303 42.156 40.800 0.089 0.000 1.011 190 D HN 0.391 nan 8.370 nan 0.000 0.499 191 V N -0.171 119.866 119.914 0.206 0.000 2.638 191 V HA 0.643 5.650 4.120 1.478 0.000 0.306 191 V C -1.080 175.084 176.094 0.116 0.000 1.052 191 V CA -1.110 61.267 62.300 0.129 0.000 0.885 191 V CB 2.418 34.211 31.823 -0.051 0.000 0.999 191 V HN -0.094 nan 8.190 nan 0.000 0.424 192 L N 5.669 126.951 121.223 0.098 0.000 2.333 192 L HA 0.813 6.040 4.340 1.478 0.000 0.280 192 L C -0.439 176.406 176.870 -0.042 0.000 1.004 192 L CA -0.499 54.308 54.840 -0.055 0.000 0.820 192 L CB 1.776 43.819 42.059 -0.026 0.000 1.247 192 L HN 0.880 nan 8.230 nan 0.000 0.416 193 M N 4.896 124.442 119.600 -0.090 0.000 2.456 193 M HA 0.609 5.976 4.480 1.478 0.000 0.324 193 M C -1.161 174.931 176.300 -0.345 0.000 1.124 193 M CA -0.930 54.322 55.300 -0.079 0.000 0.959 193 M CB 2.278 34.963 32.600 0.142 0.000 1.692 193 M HN 0.270 nan 8.290 nan 0.000 0.444 194 V N 2.065 121.809 119.914 -0.283 0.000 2.409 194 V HA 0.582 5.589 4.120 1.478 0.000 0.291 194 V C 0.234 176.123 176.094 -0.341 0.000 1.020 194 V CA -1.056 61.002 62.300 -0.402 0.000 0.848 194 V CB 1.336 32.969 31.823 -0.317 0.000 0.990 194 V HN 1.003 nan 8.190 nan 0.000 0.430 195 A N 3.745 126.248 122.820 -0.527 0.000 2.507 195 A HA 0.540 5.747 4.320 1.478 0.000 0.235 195 A C 1.670 179.215 177.584 -0.064 0.000 1.070 195 A CA 0.531 52.461 52.037 -0.179 0.000 0.768 195 A CB 0.285 19.238 19.000 -0.079 0.000 1.011 195 A HN 1.445 nan 8.150 nan 0.000 0.502 196 A N 1.136 123.944 122.820 -0.020 0.000 1.940 196 A HA -0.071 5.136 4.320 1.478 0.000 0.219 196 A C 1.626 179.133 177.584 -0.130 0.000 1.176 196 A CA 1.883 53.885 52.037 -0.059 0.000 0.631 196 A CB -0.438 18.495 19.000 -0.111 0.000 0.814 196 A HN 0.756 nan 8.150 nan 0.000 0.446 197 L N -0.534 120.627 121.223 -0.104 0.000 2.591 197 L HA 0.272 5.499 4.340 1.478 0.000 0.228 197 L C 1.340 178.227 176.870 0.028 0.000 1.133 197 L CA 0.549 55.355 54.840 -0.057 0.000 0.880 197 L CB -0.487 41.559 42.059 -0.023 0.000 1.033 197 L HN 0.317 nan 8.230 nan 0.000 0.450 198 A N 0.273 123.079 122.820 -0.022 0.000 2.491 198 A HA 0.367 5.574 4.320 1.478 0.000 0.261 198 A C 0.238 177.818 177.584 -0.008 0.000 1.101 198 A CA 0.170 52.172 52.037 -0.058 0.000 0.772 198 A CB -0.138 18.755 19.000 -0.177 0.000 1.043 198 A HN 0.181 nan 8.150 nan 0.000 0.501 199 E N 2.148 122.351 120.200 0.006 0.000 2.367 199 E HA 0.531 5.768 4.350 1.478 0.000 0.273 199 E C -2.801 173.801 176.600 0.004 0.000 0.903 199 E CA -1.625 54.794 56.400 0.033 0.000 0.764 199 E CB 1.557 31.302 29.700 0.076 0.000 1.252 199 E HN 0.536 nan 8.360 nan 0.000 0.446 200 P HA 0.303 nan 4.420 nan 0.000 0.285 200 P C 0.491 177.809 177.300 0.030 0.000 1.259 200 P CA -0.524 62.592 63.100 0.027 0.000 0.794 200 P CB 1.150 32.864 31.700 0.023 0.000 0.940 201 K N 2.188 122.630 120.400 0.069 0.000 2.044 201 K HA -0.196 5.011 4.320 1.478 0.000 0.210 201 K C 1.892 178.608 176.600 0.193 0.000 1.049 201 K CA 1.550 57.921 56.287 0.140 0.000 0.927 201 K CB -0.321 32.297 32.500 0.197 0.000 0.713 201 K HN 0.482 nan 8.250 nan 0.000 0.443 202 R N 1.054 121.627 120.500 0.122 0.000 2.080 202 R HA -0.120 5.106 4.340 1.478 0.000 0.236 202 R C 2.515 178.882 176.300 0.112 0.000 1.137 202 R CA 1.667 57.836 56.100 0.115 0.000 0.943 202 R CB -0.160 30.177 30.300 0.061 0.000 0.846 202 R HN 0.114 nan 8.270 nan 0.000 0.431 203 R N -0.003 120.537 120.500 0.066 0.000 2.081 203 R HA -0.118 5.109 4.340 1.478 0.000 0.235 203 R C 2.065 178.390 176.300 0.042 0.000 1.131 203 R CA 1.840 57.971 56.100 0.050 0.000 0.960 203 R CB -0.238 30.079 30.300 0.029 0.000 0.856 203 R HN 0.185 nan 8.270 nan 0.000 0.436 204 V N 0.659 120.564 119.914 -0.015 0.000 2.261 204 V HA -0.250 4.757 4.120 1.478 0.000 0.246 204 V C 2.099 178.110 176.094 -0.138 0.000 1.047 204 V CA 1.900 64.120 62.300 -0.132 0.000 1.015 204 V CB -0.602 31.047 31.823 -0.290 0.000 0.642 204 V HN 0.233 nan 8.190 nan 0.000 0.446 205 F N 0.223 120.174 119.950 0.001 0.000 2.186 205 F HA -0.063 5.346 4.527 1.470 0.000 0.299 205 F C 2.578 178.516 175.800 0.231 0.000 1.090 205 F CA 1.301 59.331 58.000 0.051 0.000 1.307 205 F CB -0.491 38.471 39.000 -0.063 0.000 1.019 205 F HN -0.028 nan 8.300 nan 0.000 0.489 206 R N 0.090 120.772 120.500 0.304 0.000 2.096 206 R HA -0.165 5.061 4.340 1.478 0.000 0.235 206 R C 1.826 178.235 176.300 0.181 0.000 1.127 206 R CA 1.717 57.940 56.100 0.205 0.000 0.968 206 R CB -0.708 29.654 30.300 0.103 0.000 0.861 206 R HN 0.410 nan 8.270 nan 0.000 0.440 207 N N 0.365 119.160 118.700 0.159 0.000 2.135 207 N HA -0.072 5.555 4.740 1.478 0.000 0.186 207 N C 1.849 177.501 175.510 0.238 0.000 1.027 207 N CA 0.805 53.955 53.050 0.167 0.000 0.849 207 N CB -0.025 38.576 38.487 0.191 0.000 1.002 207 N HN 0.087 nan 8.380 nan 0.000 0.425 208 I N 0.759 121.488 120.570 0.265 0.000 2.151 208 I HA -0.371 4.686 4.170 1.478 0.000 0.243 208 I C 2.417 178.771 176.117 0.396 0.000 1.080 208 I CA 1.246 62.748 61.300 0.336 0.000 1.339 208 I CB -0.488 37.657 38.000 0.242 0.000 1.039 208 I HN 0.406 nan 8.210 nan 0.000 0.409 209 H N 1.916 121.208 119.070 0.369 0.000 2.390 209 H HA -0.164 5.278 4.556 1.477 0.000 0.298 209 H C 2.315 177.616 175.328 -0.045 0.000 1.106 209 H CA 1.721 57.840 56.048 0.119 0.000 1.297 209 H CB 0.096 29.827 29.762 -0.052 0.000 1.375 209 H HN 0.320 nan 8.280 nan 0.000 0.509 210 R N -0.753 119.712 120.500 -0.057 0.000 2.189 210 R HA -0.127 5.099 4.340 1.478 0.000 0.223 210 R C 0.977 176.995 176.300 -0.471 0.000 1.092 210 R CA 1.206 57.088 56.100 -0.362 0.000 0.989 210 R CB 0.055 29.959 30.300 -0.660 0.000 0.876 210 R HN 0.407 nan 8.270 nan 0.000 0.457 211 Y N -0.858 119.496 120.300 0.090 0.000 2.500 211 Y HA 0.173 5.609 4.550 1.477 0.000 0.246 211 Y C 0.617 176.576 175.900 0.099 0.000 1.146 211 Y CA -0.875 57.283 58.100 0.097 0.000 1.230 211 Y CB 0.518 39.065 38.460 0.145 0.000 1.214 211 Y HN -0.198 nan 8.280 nan 0.000 0.526 212 V N -1.921 118.106 119.914 0.188 0.000 3.093 212 V HA 0.720 5.727 4.120 1.478 0.000 0.320 212 V C -0.353 175.752 176.094 0.018 0.000 1.093 212 V CA -1.007 61.374 62.300 0.136 0.000 1.016 212 V CB 1.838 33.813 31.823 0.252 0.000 1.096 212 V HN 0.098 nan 8.190 nan 0.000 0.452 213 D N -0.335 120.067 120.400 0.005 0.000 2.569 213 D HA 0.357 5.884 4.640 1.478 0.000 0.266 213 D C 1.082 177.413 176.300 0.052 0.000 1.164 213 D CA 0.215 54.211 54.000 -0.008 0.000 1.071 213 D CB 0.691 41.478 40.800 -0.022 0.000 1.183 213 D HN 0.742 nan 8.370 nan 0.000 0.613 214 T N -3.274 111.305 114.554 0.040 0.000 3.072 214 T HA -0.029 5.208 4.350 1.478 0.000 0.266 214 T C 0.792 175.591 174.700 0.165 0.000 1.127 214 T CA 0.531 62.686 62.100 0.093 0.000 1.107 214 T CB -0.176 68.705 68.868 0.022 0.000 0.910 214 T HN 0.327 nan 8.240 nan 0.000 0.513 215 E N 1.411 121.695 120.200 0.139 0.000 2.452 215 E HA 0.106 5.343 4.350 1.478 0.000 0.197 215 E C 0.428 177.213 176.600 0.308 0.000 1.022 215 E CA 0.203 56.703 56.400 0.167 0.000 0.890 215 E CB -0.234 29.507 29.700 0.068 0.000 0.918 215 E HN 0.466 nan 8.360 nan 0.000 0.496 216 T N 2.799 117.511 114.554 0.263 0.000 2.817 216 T HA 0.173 5.409 4.350 1.478 0.000 0.295 216 T C 0.350 175.183 174.700 0.223 0.000 0.958 216 T CA -0.098 62.135 62.100 0.223 0.000 1.157 216 T CB 0.333 69.314 68.868 0.189 0.000 0.898 216 T HN -0.110 nan 8.240 nan 0.000 0.536 217 R N 3.002 123.599 120.500 0.162 0.000 2.316 217 R HA 0.393 5.619 4.340 1.478 0.000 0.314 217 R C -0.196 176.069 176.300 -0.058 0.000 1.069 217 R CA 0.045 56.093 56.100 -0.088 0.000 0.959 217 R CB 0.079 30.423 30.300 0.074 0.000 0.987 217 R HN 0.597 nan 8.270 nan 0.000 0.446 218 I N 4.779 125.235 120.570 -0.189 0.000 2.389 218 I HA 0.365 5.422 4.170 1.478 0.000 0.288 218 I C -0.291 175.795 176.117 -0.052 0.000 0.999 218 I CA -0.442 60.834 61.300 -0.039 0.000 1.129 218 I CB 1.365 39.378 38.000 0.021 0.000 1.288 218 I HN 0.413 nan 8.210 nan 0.000 0.444 219 I N 7.126 127.702 120.570 0.010 0.000 2.406 219 I HA 0.361 5.418 4.170 1.478 0.000 0.290 219 I C -0.863 175.285 176.117 0.052 0.000 0.999 219 I CA -0.826 60.464 61.300 -0.017 0.000 1.124 219 I CB 1.407 39.416 38.000 0.015 0.000 1.289 219 I HN 0.497 nan 8.210 nan 0.000 0.441 220 Y N 4.246 124.538 120.300 -0.013 0.000 2.562 220 Y HA 0.791 6.221 4.550 1.468 0.000 0.343 220 Y C -0.791 175.095 175.900 -0.024 0.000 1.025 220 Y CA -1.343 56.764 58.100 0.011 0.000 1.082 220 Y CB 1.121 39.692 38.460 0.185 0.000 1.264 220 Y HN 0.370 nan 8.280 nan 0.000 0.478 221 R N 1.363 121.953 120.500 0.149 0.000 2.532 221 R HA 0.682 5.909 4.340 1.478 0.000 0.295 221 R C -0.641 175.685 176.300 0.044 0.000 0.968 221 R CA -0.673 55.407 56.100 -0.035 0.000 0.916 221 R CB 2.027 32.268 30.300 -0.098 0.000 1.124 221 R HN 0.962 nan 8.270 nan 0.000 0.463 222 T N 0.651 115.124 114.554 -0.134 0.000 2.598 222 T HA 0.537 5.774 4.350 1.478 0.000 0.289 222 T C -1.873 172.582 174.700 -0.409 0.000 1.056 222 T CA -0.580 61.503 62.100 -0.028 0.000 1.088 222 T CB 0.824 69.819 68.868 0.212 0.000 1.519 222 T HN 0.390 nan 8.240 nan 0.000 0.488 223 Y N 0.805 121.117 120.300 0.020 0.000 2.421 223 Y HA 0.590 5.827 4.550 1.145 0.000 0.339 223 Y C 0.388 176.234 175.900 -0.090 0.000 0.996 223 Y CA -0.678 57.396 58.100 -0.045 0.000 1.046 223 Y CB 2.405 40.843 38.460 -0.037 0.000 1.226 223 Y HN 0.790 nan 8.280 nan 0.000 0.445 224 T N -0.799 113.721 114.554 -0.056 0.000 2.901 224 T HA 0.820 6.056 4.350 1.478 0.000 0.293 224 T C 0.408 174.754 174.700 -0.590 0.000 1.084 224 T CA -0.312 61.633 62.100 -0.259 0.000 1.008 224 T CB 1.676 70.441 68.868 -0.172 0.000 1.170 224 T HN 1.400 nan 8.240 nan 0.000 0.509 225 G N 1.487 109.654 108.800 -1.055 0.000 2.564 225 G HA2 -0.268 4.578 3.960 1.478 0.000 0.273 225 G HA3 -0.268 4.578 3.960 1.478 0.000 0.273 225 G C 0.682 175.284 174.900 -0.496 0.000 1.242 225 G CA 0.590 44.942 45.100 -1.247 0.000 0.951 225 G HN 1.159 nan 8.290 nan 0.000 0.564 226 M N 0.542 119.945 119.600 -0.329 0.000 2.460 226 M HA 0.156 5.523 4.480 1.478 0.000 0.263 226 M C 2.366 178.566 176.300 -0.165 0.000 1.071 226 M CA 1.868 57.039 55.300 -0.215 0.000 1.096 226 M CB -0.424 32.058 32.600 -0.198 0.000 1.408 226 M HN 0.521 nan 8.290 nan 0.000 0.463 227 R N -0.608 119.815 120.500 -0.129 0.000 2.237 227 R HA 0.036 5.262 4.340 1.478 0.000 0.219 227 R C 1.895 178.168 176.300 -0.045 0.000 1.080 227 R CA 0.923 57.002 56.100 -0.035 0.000 0.995 227 R CB -0.499 29.837 30.300 0.060 0.000 0.875 227 R HN 0.475 nan 8.270 nan 0.000 0.462 228 A N 0.931 123.693 122.820 -0.098 0.000 2.172 228 A HA -0.096 5.111 4.320 1.478 0.000 0.216 228 A C 1.941 179.399 177.584 -0.210 0.000 1.154 228 A CA 0.609 52.575 52.037 -0.118 0.000 0.701 228 A CB -0.484 18.449 19.000 -0.112 0.000 0.789 228 A HN 0.348 nan 8.150 nan 0.000 0.465 229 I N -0.596 119.846 120.570 -0.214 0.000 2.454 229 I HA -0.215 4.842 4.170 1.478 0.000 0.254 229 I C 1.801 177.730 176.117 -0.313 0.000 1.156 229 I CA 1.094 62.256 61.300 -0.230 0.000 1.433 229 I CB 0.022 37.905 38.000 -0.194 0.000 1.082 229 I HN 0.366 nan 8.210 nan 0.000 0.432 230 L N -0.849 120.101 121.223 -0.456 0.000 2.240 230 L HA -0.012 5.215 4.340 1.478 0.000 0.211 230 L C 0.064 176.504 176.870 -0.717 0.000 1.106 230 L CA 0.570 54.934 54.840 -0.794 0.000 0.793 230 L CB -0.176 41.121 42.059 -1.269 0.000 0.927 230 L HN 0.225 nan 8.230 nan 0.000 0.446 231 Y N -1.107 118.699 120.300 -0.824 0.000 2.522 231 Y HA 0.471 5.949 4.550 1.548 0.000 0.326 231 Y C -0.797 174.815 175.900 -0.479 0.000 1.198 231 Y CA -1.367 56.316 58.100 -0.695 0.000 1.112 231 Y CB 0.907 38.723 38.460 -1.074 0.000 1.342 231 Y HN -0.159 nan 8.280 nan 0.000 0.460 232 A N 6.405 128.915 122.820 -0.517 0.000 2.492 232 A HA 0.481 5.688 4.320 1.478 0.000 0.254 232 A C -2.631 174.982 177.584 0.050 0.000 1.091 232 A CA -1.004 50.893 52.037 -0.233 0.000 0.768 232 A CB -0.521 18.311 19.000 -0.281 0.000 1.028 232 A HN 0.392 nan 8.150 nan 0.000 0.498 233 P HA 0.180 nan 4.420 nan 0.000 0.269 233 P C -0.258 177.128 177.300 0.144 0.000 1.215 233 P CA -0.356 62.855 63.100 0.185 0.000 0.780 233 P CB 0.464 32.224 31.700 0.100 0.000 0.898 234 V N 2.241 122.263 119.914 0.179 0.000 2.617 234 V HA 0.009 5.016 4.120 1.478 0.000 0.304 234 V C 1.090 177.192 176.094 0.012 0.000 1.040 234 V CA 0.558 62.902 62.300 0.073 0.000 1.149 234 V CB -0.113 31.713 31.823 0.006 0.000 0.914 234 V HN 0.750 nan 8.190 nan 0.000 0.487 235 S N 2.993 118.677 115.700 -0.027 0.000 2.652 235 S HA 0.222 5.579 4.470 1.478 0.000 0.270 235 S C 0.680 175.243 174.600 -0.062 0.000 1.243 235 S CA -0.566 57.616 58.200 -0.029 0.000 0.999 235 S CB 1.243 64.430 63.200 -0.023 0.000 0.973 235 S HN 0.672 nan 8.310 nan 0.000 0.544 236 D N 0.863 121.242 120.400 -0.035 0.000 2.178 236 D HA -0.038 5.489 4.640 1.478 0.000 0.202 236 D C 1.190 177.461 176.300 -0.049 0.000 0.974 236 D CA 1.165 55.144 54.000 -0.036 0.000 0.841 236 D CB -0.390 40.405 40.800 -0.008 0.000 0.953 236 D HN 0.599 nan 8.370 nan 0.000 0.478 237 D N 0.756 121.132 120.400 -0.040 0.000 2.117 237 D HA -0.126 5.400 4.640 1.478 0.000 0.197 237 D C 1.440 177.709 176.300 -0.051 0.000 0.987 237 D CA 0.818 54.798 54.000 -0.034 0.000 0.829 237 D CB -0.275 40.513 40.800 -0.020 0.000 0.961 237 D HN 0.133 nan 8.370 nan 0.000 0.460 238 D N 0.330 120.679 120.400 -0.084 0.000 2.172 238 D HA -0.151 5.376 4.640 1.478 0.000 0.196 238 D C 1.779 177.917 176.300 -0.269 0.000 0.999 238 D CA 0.780 54.702 54.000 -0.129 0.000 0.856 238 D CB -0.185 40.505 40.800 -0.184 0.000 0.934 238 D HN 0.482 nan 8.370 nan 0.000 0.453 239 I N -1.188 119.193 120.570 -0.315 0.000 3.889 239 I HA 0.169 5.226 4.170 1.478 0.000 0.332 239 I C 0.011 176.188 176.117 0.099 0.000 1.493 239 I CA -0.530 60.588 61.300 -0.303 0.000 1.158 239 I CB -0.137 37.568 38.000 -0.493 0.000 1.117 239 I HN -0.294 nan 8.210 nan 0.000 0.411 240 T N -0.934 113.650 114.554 0.050 0.000 2.934 240 T HA 0.383 5.620 4.350 1.478 0.000 0.306 240 T C 1.312 176.006 174.700 -0.011 0.000 1.042 240 T CA 0.455 62.573 62.100 0.029 0.000 1.145 240 T CB 1.092 69.943 68.868 -0.029 0.000 0.982 240 T HN 0.872 nan 8.240 nan 0.000 0.544 241 G N 1.496 110.246 108.800 -0.083 0.000 2.175 241 G HA2 -0.186 4.661 3.960 1.478 0.000 0.244 241 G HA3 -0.186 4.661 3.960 1.478 0.000 0.244 241 G C -0.118 174.665 174.900 -0.196 0.000 0.982 241 G CA -0.136 44.817 45.100 -0.245 0.000 0.641 241 G HN 0.741 nan 8.290 nan 0.000 0.527 242 F N 0.501 120.523 119.950 0.119 0.000 2.579 242 F HA 0.773 6.191 4.527 1.485 0.000 0.324 242 F C 0.704 176.567 175.800 0.106 0.000 1.058 242 F CA -1.007 57.080 58.000 0.144 0.000 0.944 242 F CB 1.506 40.575 39.000 0.116 0.000 1.245 242 F HN 0.229 nan 8.300 nan 0.000 0.477 243 R N 0.950 121.656 120.500 0.343 0.000 2.494 243 R HA 0.691 5.918 4.340 1.478 0.000 0.305 243 R C -1.201 175.244 176.300 0.242 0.000 0.959 243 R CA -0.998 55.246 56.100 0.240 0.000 0.864 243 R CB 1.486 31.903 30.300 0.196 0.000 1.159 243 R HN 0.631 nan 8.270 nan 0.000 0.446 244 R N 1.779 122.379 120.500 0.168 0.000 2.389 244 R HA 0.254 5.481 4.340 1.478 0.000 0.295 244 R C 0.290 176.674 176.300 0.140 0.000 1.075 244 R CA 0.403 56.578 56.100 0.126 0.000 1.005 244 R CB 1.358 31.706 30.300 0.079 0.000 0.987 244 R HN 0.895 nan 8.270 nan 0.000 0.452 245 A N 1.890 124.798 122.820 0.147 0.000 2.287 245 A HA 0.394 5.601 4.320 1.478 0.000 0.214 245 A C 0.525 178.170 177.584 0.101 0.000 1.228 245 A CA 0.503 52.651 52.037 0.186 0.000 0.939 245 A CB 0.875 20.127 19.000 0.419 0.000 0.992 245 A HN 0.771 nan 8.150 nan 0.000 0.502 246 G N -1.458 107.364 108.800 0.036 0.000 2.411 246 G HA2 0.505 5.352 3.960 1.478 0.000 0.295 246 G HA3 0.505 5.352 3.960 1.478 0.000 0.295 246 G C -1.854 173.010 174.900 -0.059 0.000 1.542 246 G CA -0.109 44.988 45.100 -0.006 0.000 0.814 246 G HN 0.614 nan 8.290 nan 0.000 0.557 247 V N -0.187 119.687 119.914 -0.066 0.000 2.888 247 V HA 0.691 5.698 4.120 1.478 0.000 0.309 247 V C -0.487 175.554 176.094 -0.088 0.000 1.114 247 V CA -0.808 61.435 62.300 -0.095 0.000 0.940 247 V CB 2.076 33.857 31.823 -0.071 0.000 1.021 247 V HN 0.795 nan 8.190 nan 0.000 0.426 248 V N 5.058 124.907 119.914 -0.108 0.000 2.409 248 V HA 0.488 5.495 4.120 1.478 0.000 0.291 248 V C -0.221 175.823 176.094 -0.082 0.000 1.020 248 V CA -0.473 61.771 62.300 -0.094 0.000 0.848 248 V CB 1.564 33.321 31.823 -0.111 0.000 0.990 248 V HN 0.635 nan 8.190 nan 0.000 0.430 249 L N 7.701 128.895 121.223 -0.050 0.000 2.312 249 L HA 0.500 5.727 4.340 1.478 0.000 0.281 249 L C -1.812 175.040 176.870 -0.030 0.000 1.070 249 L CA -1.485 53.349 54.840 -0.010 0.000 0.805 249 L CB 1.547 43.627 42.059 0.036 0.000 1.174 249 L HN 0.456 nan 8.230 nan 0.000 0.434 250 P HA 0.284 nan 4.420 nan 0.000 0.276 250 P C -1.055 176.219 177.300 -0.044 0.000 1.252 250 P CA -0.393 62.670 63.100 -0.062 0.000 0.802 250 P CB 1.576 33.223 31.700 -0.088 0.000 1.035 251 S N -1.991 113.665 115.700 -0.072 0.000 2.685 251 S HA 0.749 6.106 4.470 1.478 0.000 0.282 251 S C 0.424 174.951 174.600 -0.121 0.000 1.159 251 S CA -0.032 58.124 58.200 -0.074 0.000 0.833 251 S CB 1.068 64.238 63.200 -0.050 0.000 1.151 251 S HN 0.908 nan 8.310 nan 0.000 0.485 252 G N 1.650 110.377 108.800 -0.121 0.000 2.583 252 G HA2 -0.285 4.562 3.960 1.478 0.000 0.292 252 G HA3 -0.285 4.562 3.960 1.478 0.000 0.292 252 G C 0.195 174.892 174.900 -0.339 0.000 1.203 252 G CA 0.498 45.507 45.100 -0.152 0.000 0.987 252 G HN 0.855 nan 8.290 nan 0.000 0.554 253 K N -0.137 120.075 120.400 -0.314 0.000 2.374 253 K HA 0.388 5.595 4.320 1.478 0.000 0.196 253 K C 0.766 177.183 176.600 -0.304 0.000 1.023 253 K CA 0.048 56.057 56.287 -0.463 0.000 1.103 253 K CB 0.739 33.176 32.500 -0.104 0.000 0.848 253 K HN 0.292 nan 8.250 nan 0.000 0.528 254 V N 2.871 122.650 119.914 -0.224 0.000 2.585 254 V HA -0.059 4.948 4.120 1.478 0.000 0.296 254 V C 1.013 177.041 176.094 -0.111 0.000 1.035 254 V CA 0.214 62.424 62.300 -0.150 0.000 1.084 254 V CB 0.821 32.556 31.823 -0.147 0.000 0.953 254 V HN 0.293 nan 8.190 nan 0.000 0.483 255 N N 3.088 121.747 118.700 -0.068 0.000 2.387 255 N HA 0.034 5.661 4.740 1.478 0.000 0.176 255 N C 0.542 175.939 175.510 -0.188 0.000 1.022 255 N CA 0.438 53.490 53.050 0.003 0.000 0.883 255 N CB 0.018 38.591 38.487 0.144 0.000 1.019 255 N HN 0.683 nan 8.380 nan 0.000 0.435 256 N N 0.068 118.574 118.700 -0.322 0.000 2.529 256 N HA 0.159 5.785 4.740 1.478 0.000 0.278 256 N C -0.631 174.694 175.510 -0.310 0.000 1.146 256 N CA 0.242 53.002 53.050 -0.482 0.000 0.980 256 N CB 0.956 39.176 38.487 -0.445 0.000 1.124 256 N HN -0.108 nan 8.380 nan 0.000 0.458 257 T N 1.364 115.733 114.554 -0.308 0.000 2.806 257 T HA 0.258 5.495 4.350 1.478 0.000 0.290 257 T C -0.187 174.372 174.700 -0.235 0.000 0.966 257 T CA -0.370 61.610 62.100 -0.200 0.000 1.060 257 T CB 0.677 69.464 68.868 -0.134 0.000 0.927 257 T HN 0.287 nan 8.240 nan 0.000 0.485 258 S N 2.300 117.871 115.700 -0.215 0.000 2.451 258 S HA 0.592 5.949 4.470 1.478 0.000 0.301 258 S C -0.370 174.046 174.600 -0.306 0.000 1.116 258 S CA -0.760 57.291 58.200 -0.248 0.000 1.093 258 S CB 1.157 64.245 63.200 -0.186 0.000 1.017 258 S HN 0.480 nan 8.310 nan 0.000 0.482 259 V N 4.037 123.652 119.914 -0.498 0.000 2.487 259 V HA 0.451 5.458 4.120 1.478 0.000 0.298 259 V C -0.637 175.192 176.094 -0.441 0.000 1.028 259 V CA -0.828 61.139 62.300 -0.556 0.000 0.860 259 V CB 1.554 32.808 31.823 -0.948 0.000 0.991 259 V HN 0.731 nan 8.190 nan 0.000 0.427 260 L N 7.595 128.671 121.223 -0.244 0.000 2.275 260 L HA 0.818 6.044 4.340 1.478 0.000 0.288 260 L C -0.241 176.537 176.870 -0.153 0.000 1.046 260 L CA 0.127 54.852 54.840 -0.191 0.000 0.805 260 L CB 1.448 43.428 42.059 -0.132 0.000 1.193 260 L HN 0.614 nan 8.230 nan 0.000 0.426 261 V N 1.655 121.455 119.914 -0.190 0.000 3.001 261 V HA 0.687 5.694 4.120 1.478 0.000 0.314 261 V C -0.930 175.017 176.094 -0.245 0.000 1.099 261 V CA -0.760 61.507 62.300 -0.055 0.000 0.989 261 V CB 1.859 33.740 31.823 0.097 0.000 1.040 261 V HN 0.607 nan 8.190 nan 0.000 0.434 262 F N 0.895 121.006 119.950 0.269 0.000 2.551 262 F HA 0.601 6.018 4.527 1.482 0.000 0.316 262 F C 0.294 176.298 175.800 0.341 0.000 1.089 262 F CA -0.792 57.369 58.000 0.270 0.000 0.915 262 F CB 2.132 41.221 39.000 0.149 0.000 1.186 262 F HN 0.672 nan 8.300 nan 0.000 0.456 263 K N 2.109 122.770 120.400 0.435 0.000 2.448 263 K HA 0.175 5.381 4.320 1.478 0.000 0.278 263 K C -0.729 175.902 176.600 0.052 0.000 1.009 263 K CA -0.256 56.054 56.287 0.038 0.000 0.995 263 K CB 0.348 32.763 32.500 -0.143 0.000 0.917 263 K HN 0.733 nan 8.250 nan 0.000 0.481 264 C N 6.150 125.444 119.300 -0.010 0.000 2.662 264 C HA 0.248 5.595 4.460 1.478 0.000 0.420 264 C C -1.449 173.534 174.990 -0.010 0.000 1.314 264 C CA -1.159 57.875 59.018 0.026 0.000 1.963 264 C CB -0.438 27.325 27.740 0.038 0.000 2.686 264 C HN 0.785 nan 8.230 nan 0.000 0.609 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.105 63.100 0.009 0.000 0.800 265 P CB 0.000 31.698 31.700 -0.003 0.000 0.726