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 2dd5_1_F DATA FIRST_RESID 24 DATA SEQUENCE VSDFEILEMA VRELAIEKGL FSAEDHRVWK DYVHTLGPLP AARLVAKAWL DATA SEQUENCE DPEYKKLCIE DGVEASKAVG VNWVTSPPTQ FGTPSDYCNL RVLADSPTLK DATA SEQUENCE HVVVCTLXSX YPRPILGQSP EWYRSPNYRR RLVRWPRQVL AEFGLQLPSE DATA SEQUENCE VQIRVADSNQ KTRYIVMPVR PEGTDGWTED QLAEIVTRDC LIGVAVPKPG DATA SEQUENCE ITVNAKRPVL KANRPV 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.114 176.094 0.033 0.000 1.182 24 V CA 0.000 62.319 62.300 0.032 0.000 1.235 24 V CB 0.000 31.839 31.823 0.026 0.000 1.184 25 S N 1.187 116.922 115.700 0.059 0.000 2.681 25 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 25 S C 0.531 175.132 174.600 0.001 0.000 1.209 25 S CA 0.166 58.400 58.200 0.056 0.000 0.988 25 S CB 1.384 64.685 63.200 0.167 0.000 1.006 25 S HN 0.851 nan 8.310 nan 0.000 0.558 26 D N 0.088 120.416 120.400 -0.120 0.000 2.218 26 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 26 D C 1.392 177.571 176.300 -0.201 0.000 0.976 26 D CA 1.144 55.017 54.000 -0.212 0.000 0.853 26 D CB -0.257 40.331 40.800 -0.353 0.000 0.939 26 D HN 0.556 nan 8.370 nan 0.000 0.481 27 F N 1.704 121.662 119.950 0.013 0.000 2.146 27 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 27 F C 2.454 178.264 175.800 0.016 0.000 1.096 27 F CA 0.782 58.792 58.000 0.015 0.000 1.275 27 F CB -0.476 38.534 39.000 0.017 0.000 1.008 27 F HN -0.076 nan 8.300 nan 0.000 0.480 28 E N 0.005 120.323 120.200 0.198 0.000 2.106 28 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 28 E C 2.304 178.945 176.600 0.069 0.000 0.984 28 E CA 0.842 57.312 56.400 0.117 0.000 0.806 28 E CB -0.118 29.638 29.700 0.093 0.000 0.750 28 E HN 0.255 nan 8.360 nan 0.000 0.458 29 I N 0.970 121.564 120.570 0.041 0.000 2.179 29 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 29 I C 2.447 178.574 176.117 0.017 0.000 1.088 29 I CA 1.006 62.315 61.300 0.014 0.000 1.357 29 I CB -0.735 37.257 38.000 -0.012 0.000 1.051 29 I HN 0.199 nan 8.210 nan 0.000 0.409 30 L N 0.918 122.154 121.223 0.022 0.000 2.141 30 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 30 L C 2.478 179.378 176.870 0.050 0.000 1.094 30 L CA 1.751 56.608 54.840 0.029 0.000 0.763 30 L CB -0.812 41.265 42.059 0.030 0.000 0.908 30 L HN 0.197 nan 8.230 nan 0.000 0.437 31 E N -0.262 119.983 120.200 0.075 0.000 2.077 31 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 31 E C 2.082 178.709 176.600 0.044 0.000 0.989 31 E CA 1.842 58.287 56.400 0.076 0.000 0.800 31 E CB -0.167 29.589 29.700 0.094 0.000 0.746 31 E HN 0.570 nan 8.360 nan 0.000 0.452 32 M N -0.051 119.568 119.600 0.031 0.000 2.132 32 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 32 M C 2.441 178.737 176.300 -0.006 0.000 1.065 32 M CA 1.476 56.781 55.300 0.007 0.000 1.122 32 M CB -0.274 32.330 32.600 0.007 0.000 1.365 32 M HN 0.111 nan 8.290 nan 0.000 0.411 33 A N 0.040 122.860 122.820 0.000 0.000 1.883 33 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 33 A C 2.236 179.811 177.584 -0.014 0.000 1.186 33 A CA 1.861 53.892 52.037 -0.009 0.000 0.624 33 A CB -1.063 17.934 19.000 -0.005 0.000 0.822 33 A HN 0.293 nan 8.150 nan 0.000 0.444 34 V N -0.057 119.859 119.914 0.004 0.000 2.295 34 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 34 V C 2.672 178.761 176.094 -0.008 0.000 1.049 34 V CA 2.376 64.682 62.300 0.009 0.000 1.024 34 V CB -0.833 31.018 31.823 0.046 0.000 0.648 34 V HN 0.694 nan 8.190 nan 0.000 0.447 35 R N 0.137 120.637 120.500 0.001 0.000 2.073 35 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 35 R C 2.290 178.517 176.300 -0.123 0.000 1.134 35 R CA 1.988 58.073 56.100 -0.025 0.000 0.952 35 R CB -0.259 29.999 30.300 -0.070 0.000 0.850 35 R HN 0.594 nan 8.270 nan 0.000 0.433 36 E N 0.002 120.147 120.200 -0.092 0.000 2.110 36 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 36 E C 1.896 178.421 176.600 -0.125 0.000 0.988 36 E CA 0.957 57.296 56.400 -0.101 0.000 0.804 36 E CB 0.008 29.671 29.700 -0.062 0.000 0.745 36 E HN 0.183 nan 8.360 nan 0.000 0.458 37 L N 0.715 121.873 121.223 -0.109 0.000 2.017 37 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 37 L C 2.316 179.082 176.870 -0.174 0.000 1.073 37 L CA 1.902 56.676 54.840 -0.109 0.000 0.745 37 L CB -1.034 40.982 42.059 -0.072 0.000 0.894 37 L HN 0.050 nan 8.230 nan 0.000 0.432 38 A N -0.648 122.022 122.820 -0.250 0.000 1.908 38 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 38 A C 2.303 179.544 177.584 -0.572 0.000 1.181 38 A CA 1.994 53.776 52.037 -0.426 0.000 0.627 38 A CB -0.733 17.901 19.000 -0.610 0.000 0.818 38 A HN 0.431 nan 8.150 nan 0.000 0.445 39 I N -0.864 119.374 120.570 -0.553 0.000 2.286 39 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 39 I C 2.448 178.437 176.117 -0.214 0.000 1.104 39 I CA 1.328 62.386 61.300 -0.402 0.000 1.397 39 I CB -0.460 37.382 38.000 -0.263 0.000 1.072 39 I HN 0.397 nan 8.210 nan 0.000 0.417 40 E N 0.933 121.031 120.200 -0.169 0.000 2.085 40 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 40 E C 1.556 178.099 176.600 -0.096 0.000 0.994 40 E CA 0.948 57.284 56.400 -0.107 0.000 0.801 40 E CB 0.084 29.733 29.700 -0.086 0.000 0.743 40 E HN 0.249 nan 8.360 nan 0.000 0.453 41 K N -0.383 119.947 120.400 -0.117 0.000 2.505 41 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 41 K C 0.845 177.393 176.600 -0.087 0.000 1.025 41 K CA 0.657 56.890 56.287 -0.089 0.000 1.086 41 K CB 0.531 32.981 32.500 -0.085 0.000 0.840 41 K HN 0.276 nan 8.250 nan 0.000 0.514 42 G N 1.918 110.652 108.800 -0.109 0.000 2.198 42 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 42 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 42 G C 0.772 175.632 174.900 -0.067 0.000 1.025 42 G CA 0.433 45.486 45.100 -0.079 0.000 0.769 42 G HN 0.341 nan 8.290 nan 0.000 0.507 43 L N -1.772 119.371 121.223 -0.134 0.000 2.109 43 L HA 0.320 4.660 4.340 -0.000 0.000 0.207 43 L C 1.333 178.248 176.870 0.076 0.000 1.086 43 L CA 1.443 56.250 54.840 -0.055 0.000 0.760 43 L CB -0.304 41.697 42.059 -0.096 0.000 0.910 43 L HN 0.620 nan 8.230 nan 0.000 0.437 44 F N -2.710 117.247 119.950 0.012 0.000 2.693 44 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 44 F C -0.385 175.432 175.800 0.028 0.000 1.129 44 F CA -1.715 56.300 58.000 0.025 0.000 0.948 44 F CB 0.584 39.602 39.000 0.030 0.000 1.315 44 F HN -0.179 nan 8.300 nan 0.000 0.447 45 S N 0.943 116.867 115.700 0.373 0.000 2.687 45 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 45 S C 0.917 175.719 174.600 0.336 0.000 1.170 45 S CA -0.272 58.068 58.200 0.235 0.000 1.008 45 S CB 1.394 64.684 63.200 0.149 0.000 1.026 45 S HN 1.475 nan 8.310 nan 0.000 0.541 46 A N 0.593 123.530 122.820 0.195 0.000 1.940 46 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 46 A C 2.053 179.761 177.584 0.206 0.000 1.176 46 A CA 2.009 54.162 52.037 0.193 0.000 0.631 46 A CB -1.210 17.850 19.000 0.099 0.000 0.814 46 A HN 0.963 nan 8.150 nan 0.000 0.446 47 E N 0.731 121.025 120.200 0.157 0.000 2.077 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 47 E C 1.395 178.078 176.600 0.139 0.000 0.989 47 E CA 1.704 58.178 56.400 0.124 0.000 0.800 47 E CB -0.304 29.450 29.700 0.090 0.000 0.746 47 E HN 0.548 nan 8.360 nan 0.000 0.452 48 D N -0.830 119.673 120.400 0.172 0.000 2.104 48 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 48 D C 1.851 178.222 176.300 0.118 0.000 0.994 48 D CA 1.536 55.620 54.000 0.140 0.000 0.830 48 D CB -0.543 40.346 40.800 0.149 0.000 0.959 48 D HN 0.378 nan 8.370 nan 0.000 0.452 49 H N 0.852 119.945 119.070 0.038 0.000 2.321 49 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 49 H C 2.117 177.490 175.328 0.075 0.000 1.087 49 H CA 1.585 57.630 56.048 -0.005 0.000 1.319 49 H CB 0.221 30.031 29.762 0.080 0.000 1.379 49 H HN -0.039 nan 8.280 nan 0.000 0.501 50 R N -0.560 120.044 120.500 0.173 0.000 2.081 50 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 50 R C 2.390 178.716 176.300 0.043 0.000 1.131 50 R CA 1.330 57.486 56.100 0.093 0.000 0.960 50 R CB -0.328 30.027 30.300 0.091 0.000 0.856 50 R HN 0.213 nan 8.270 nan 0.000 0.436 51 V N 0.242 120.191 119.914 0.058 0.000 2.343 51 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 51 V C 1.995 178.096 176.094 0.011 0.000 1.051 51 V CA 1.465 63.782 62.300 0.027 0.000 1.036 51 V CB -0.542 31.302 31.823 0.034 0.000 0.654 51 V HN 0.538 nan 8.190 nan 0.000 0.451 52 W N 1.094 122.330 121.300 -0.107 0.000 2.381 52 W HA -0.117 4.543 4.660 -0.000 0.000 0.301 52 W C 2.368 178.841 176.519 -0.077 0.000 1.205 52 W CA 1.624 58.907 57.345 -0.104 0.000 1.285 52 W CB -0.110 29.223 29.460 -0.213 0.000 1.133 52 W HN 0.256 nan 8.180 nan 0.000 0.521 53 K N -0.082 120.334 120.400 0.027 0.000 2.097 53 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 53 K C 1.471 178.045 176.600 -0.043 0.000 1.049 53 K CA 1.681 57.955 56.287 -0.022 0.000 0.933 53 K CB -0.295 32.174 32.500 -0.053 0.000 0.717 53 K HN -0.051 nan 8.250 nan 0.000 0.442 54 D N 0.152 120.526 120.400 -0.044 0.000 2.097 54 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 54 D C 1.772 178.038 176.300 -0.056 0.000 0.989 54 D CA 1.089 55.070 54.000 -0.032 0.000 0.827 54 D CB -0.350 40.433 40.800 -0.028 0.000 0.966 54 D HN 0.165 nan 8.370 nan 0.000 0.456 55 Y N 1.972 122.107 120.300 -0.275 0.000 2.128 55 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 55 Y C 2.221 177.910 175.900 -0.351 0.000 1.154 55 Y CA 1.122 58.986 58.100 -0.394 0.000 1.149 55 Y CB -0.564 37.471 38.460 -0.707 0.000 0.976 55 Y HN -0.210 nan 8.280 nan 0.000 0.505 56 V N 0.199 119.815 119.914 -0.495 0.000 2.392 56 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 56 V C 2.271 178.187 176.094 -0.296 0.000 1.059 56 V CA 2.405 64.449 62.300 -0.428 0.000 1.051 56 V CB -1.019 30.716 31.823 -0.147 0.000 0.658 56 V HN 0.564 nan 8.190 nan 0.000 0.455 57 H N 1.048 119.961 119.070 -0.261 0.000 2.456 57 H HA -0.141 4.415 4.556 -0.000 0.000 0.296 57 H C 2.349 177.550 175.328 -0.213 0.000 1.079 57 H CA 1.997 57.931 56.048 -0.190 0.000 1.322 57 H CB -0.135 29.548 29.762 -0.132 0.000 1.388 57 H HN 0.593 nan 8.280 nan 0.000 0.538 58 T N -1.680 112.685 114.554 -0.315 0.000 3.055 58 T HA 0.060 4.410 4.350 -0.000 0.000 0.265 58 T C 0.891 175.368 174.700 -0.371 0.000 1.111 58 T CA -0.034 61.866 62.100 -0.334 0.000 1.118 58 T CB -0.356 68.360 68.868 -0.254 0.000 0.909 58 T HN 0.133 nan 8.240 nan 0.000 0.501 59 L N 1.656 122.612 121.223 -0.444 0.000 2.426 59 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 59 L C 0.960 177.668 176.870 -0.269 0.000 1.169 59 L CA -0.110 54.497 54.840 -0.388 0.000 0.836 59 L CB 0.469 42.263 42.059 -0.442 0.000 1.112 59 L HN 0.457 nan 8.230 nan 0.000 0.465 60 G N 2.077 110.753 108.800 -0.207 0.000 2.600 60 G HA2 0.423 4.383 3.960 -0.000 0.000 0.293 60 G HA3 0.423 4.383 3.960 -0.000 0.000 0.293 60 G C -2.713 172.123 174.900 -0.107 0.000 1.408 60 G CA -0.391 44.621 45.100 -0.146 0.000 0.782 60 G HN 0.358 nan 8.290 nan 0.000 0.482 61 P HA 0.106 nan 4.420 nan 0.000 0.251 61 P C 1.770 179.038 177.300 -0.053 0.000 1.223 61 P CA -0.077 62.991 63.100 -0.054 0.000 0.796 61 P CB 0.587 32.271 31.700 -0.027 0.000 1.068 62 L N 1.730 122.918 121.223 -0.058 0.000 2.012 62 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 62 L C -0.709 176.132 176.870 -0.048 0.000 1.073 62 L CA 2.678 57.488 54.840 -0.049 0.000 0.748 62 L CB -2.237 39.790 42.059 -0.053 0.000 0.891 62 L HN -0.012 nan 8.230 nan 0.000 0.431 63 P HA -0.183 nan 4.420 nan 0.000 0.216 63 P C 1.534 178.822 177.300 -0.020 0.000 1.153 63 P CA 2.095 65.174 63.100 -0.036 0.000 0.858 63 P CB -0.184 31.489 31.700 -0.045 0.000 0.789 64 A N -0.231 122.571 122.820 -0.030 0.000 1.898 64 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 64 A C 2.310 179.855 177.584 -0.065 0.000 1.181 64 A CA 1.994 54.011 52.037 -0.033 0.000 0.620 64 A CB -1.573 17.399 19.000 -0.046 0.000 0.819 64 A HN 0.190 nan 8.150 nan 0.000 0.442 65 A N -0.127 122.653 122.820 -0.068 0.000 1.902 65 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 65 A C 2.231 179.750 177.584 -0.109 0.000 1.181 65 A CA 1.523 53.505 52.037 -0.092 0.000 0.623 65 A CB -0.455 18.516 19.000 -0.049 0.000 0.818 65 A HN 0.541 nan 8.150 nan 0.000 0.443 66 R N -0.870 119.592 120.500 -0.063 0.000 2.120 66 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 66 R C 2.187 178.463 176.300 -0.041 0.000 1.123 66 R CA 1.313 57.383 56.100 -0.050 0.000 0.975 66 R CB -0.504 29.775 30.300 -0.034 0.000 0.866 66 R HN 0.624 nan 8.270 nan 0.000 0.446 67 L N 0.596 121.814 121.223 -0.009 0.000 2.046 67 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 67 L C 1.986 178.861 176.870 0.008 0.000 1.077 67 L CA 1.220 56.120 54.840 0.100 0.000 0.747 67 L CB -0.065 42.044 42.059 0.084 0.000 0.896 67 L HN -0.039 nan 8.230 nan 0.000 0.432 68 V N 0.280 120.070 119.914 -0.207 0.000 2.358 68 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 68 V C 2.848 178.519 176.094 -0.705 0.000 1.047 68 V CA 1.573 63.564 62.300 -0.514 0.000 1.035 68 V CB -1.035 30.382 31.823 -0.675 0.000 0.658 68 V HN 0.603 nan 8.190 nan 0.000 0.452 69 A N 0.038 122.588 122.820 -0.450 0.000 1.865 69 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 69 A C 2.286 179.883 177.584 0.022 0.000 1.191 69 A CA 2.159 54.095 52.037 -0.168 0.000 0.623 69 A CB -0.495 18.495 19.000 -0.018 0.000 0.826 69 A HN 0.538 nan 8.150 nan 0.000 0.444 70 K N -0.374 120.029 120.400 0.005 0.000 2.103 70 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 70 K C 2.256 178.970 176.600 0.189 0.000 1.048 70 K CA 1.173 57.475 56.287 0.025 0.000 0.930 70 K CB -0.341 32.041 32.500 -0.195 0.000 0.716 70 K HN 0.460 nan 8.250 nan 0.000 0.444 71 A N 0.734 123.709 122.820 0.258 0.000 1.930 71 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 71 A C 1.604 179.343 177.584 0.259 0.000 1.175 71 A CA 0.966 53.154 52.037 0.252 0.000 0.627 71 A CB -0.638 18.390 19.000 0.048 0.000 0.815 71 A HN 0.378 nan 8.150 nan 0.000 0.443 72 W N -0.202 121.157 121.300 0.097 0.000 2.425 72 W HA 0.043 4.703 4.660 -0.000 0.000 0.277 72 W C 1.631 178.184 176.519 0.056 0.000 1.231 72 W CA 0.683 58.063 57.345 0.060 0.000 1.248 72 W CB -0.717 28.771 29.460 0.048 0.000 1.117 72 W HN 0.274 nan 8.180 nan 0.000 0.568 73 L N -0.984 120.413 121.223 0.290 0.000 2.590 73 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 73 L C 0.105 177.055 176.870 0.133 0.000 1.099 73 L CA 0.424 55.372 54.840 0.179 0.000 0.872 73 L CB -0.043 42.107 42.059 0.151 0.000 1.088 73 L HN -0.334 nan 8.230 nan 0.000 0.479 74 D N -0.101 120.392 120.400 0.155 0.000 2.389 74 D HA 0.221 4.861 4.640 -0.000 0.000 0.256 74 D C -2.040 174.355 176.300 0.158 0.000 1.239 74 D CA -1.881 52.201 54.000 0.137 0.000 0.925 74 D CB 1.961 42.834 40.800 0.123 0.000 1.145 74 D HN -0.220 nan 8.370 nan 0.000 0.542 75 P HA -0.147 nan 4.420 nan 0.000 0.217 75 P C 1.127 178.478 177.300 0.085 0.000 1.148 75 P CA 0.735 63.891 63.100 0.094 0.000 0.828 75 P CB 0.454 32.195 31.700 0.068 0.000 0.783 76 E N -1.087 119.170 120.200 0.096 0.000 2.072 76 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 76 E C 1.879 178.549 176.600 0.117 0.000 0.982 76 E CA 1.158 57.611 56.400 0.087 0.000 0.803 76 E CB -0.737 29.013 29.700 0.083 0.000 0.755 76 E HN 0.207 nan 8.360 nan 0.000 0.453 77 Y N 1.938 122.247 120.300 0.015 0.000 2.200 77 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 77 Y C 2.457 178.359 175.900 0.003 0.000 1.137 77 Y CA 2.200 60.304 58.100 0.007 0.000 1.163 77 Y CB -0.264 38.200 38.460 0.007 0.000 0.988 77 Y HN -0.019 nan 8.280 nan 0.000 0.518 78 K N 0.462 120.869 120.400 0.012 0.000 2.063 78 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 78 K C 2.072 178.608 176.600 -0.106 0.000 1.048 78 K CA 1.893 58.136 56.287 -0.074 0.000 0.928 78 K CB -0.132 32.393 32.500 0.042 0.000 0.713 78 K HN 0.281 nan 8.250 nan 0.000 0.442 79 K N 0.362 120.732 120.400 -0.050 0.000 2.097 79 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 79 K C 2.125 178.672 176.600 -0.088 0.000 1.049 79 K CA 1.228 57.486 56.287 -0.047 0.000 0.933 79 K CB -0.181 32.311 32.500 -0.012 0.000 0.717 79 K HN 0.125 nan 8.250 nan 0.000 0.442 80 L N 1.062 122.213 121.223 -0.120 0.000 2.056 80 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 80 L C 2.113 178.848 176.870 -0.224 0.000 1.078 80 L CA 1.623 56.377 54.840 -0.144 0.000 0.749 80 L CB -0.481 41.506 42.059 -0.120 0.000 0.901 80 L HN 0.177 nan 8.230 nan 0.000 0.433 81 C N -0.247 118.838 119.300 -0.359 0.000 2.413 81 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 81 C C 2.715 177.582 174.990 -0.205 0.000 1.236 81 C CA 1.131 59.940 59.018 -0.348 0.000 1.735 81 C CB -0.932 26.559 27.740 -0.415 0.000 2.031 81 C HN 0.578 nan 8.230 nan 0.000 0.474 82 I N 0.544 121.021 120.570 -0.156 0.000 2.394 82 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 82 I C 2.575 178.640 176.117 -0.086 0.000 1.136 82 I CA 1.605 62.843 61.300 -0.103 0.000 1.425 82 I CB -0.442 37.517 38.000 -0.068 0.000 1.079 82 I HN 0.354 nan 8.210 nan 0.000 0.425 83 E N 0.475 120.622 120.200 -0.089 0.000 2.166 83 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 83 E C 0.532 177.083 176.600 -0.083 0.000 0.967 83 E CA 0.776 57.133 56.400 -0.071 0.000 0.840 83 E CB 0.401 30.068 29.700 -0.054 0.000 0.795 83 E HN 0.146 nan 8.360 nan 0.000 0.470 84 D N -0.586 119.751 120.400 -0.105 0.000 2.517 84 D HA 0.188 4.828 4.640 -0.000 0.000 0.263 84 D C 0.784 176.996 176.300 -0.147 0.000 1.233 84 D CA 0.176 54.108 54.000 -0.112 0.000 0.849 84 D CB 0.509 41.261 40.800 -0.080 0.000 1.261 84 D HN 0.224 nan 8.370 nan 0.000 0.516 85 G N 0.718 109.407 108.800 -0.184 0.000 2.469 85 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 85 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 85 G C 1.604 176.361 174.900 -0.239 0.000 1.136 85 G CA 1.001 45.967 45.100 -0.223 0.000 0.759 85 G HN 0.414 nan 8.290 nan 0.000 0.562 86 V N 0.675 120.422 119.914 -0.279 0.000 2.332 86 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 86 V C 2.667 178.723 176.094 -0.063 0.000 1.055 86 V CA 2.339 64.488 62.300 -0.251 0.000 1.038 86 V CB -0.315 31.385 31.823 -0.205 0.000 0.651 86 V HN 0.454 nan 8.190 nan 0.000 0.450 87 E N 0.770 120.939 120.200 -0.053 0.000 2.047 87 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 87 E C 2.174 178.799 176.600 0.041 0.000 0.987 87 E CA 1.584 57.986 56.400 0.003 0.000 0.799 87 E CB -0.578 29.116 29.700 -0.009 0.000 0.752 87 E HN 0.471 nan 8.360 nan 0.000 0.449 88 A N 0.052 122.867 122.820 -0.008 0.000 1.940 88 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 88 A C 2.435 180.117 177.584 0.163 0.000 1.176 88 A CA 2.031 54.087 52.037 0.032 0.000 0.631 88 A CB -1.097 17.738 19.000 -0.275 0.000 0.814 88 A HN 0.328 nan 8.150 nan 0.000 0.446 89 S N -0.403 115.365 115.700 0.112 0.000 2.400 89 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 89 S C 1.935 176.648 174.600 0.187 0.000 1.025 89 S CA 1.822 60.143 58.200 0.201 0.000 0.993 89 S CB -0.366 63.046 63.200 0.354 0.000 0.808 89 S HN 0.641 nan 8.310 nan 0.000 0.478 90 K N 0.826 121.321 120.400 0.158 0.000 2.152 90 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 90 K C 2.308 178.962 176.600 0.089 0.000 1.048 90 K CA 1.170 57.526 56.287 0.115 0.000 0.933 90 K CB -0.374 32.182 32.500 0.094 0.000 0.721 90 K HN 0.447 nan 8.250 nan 0.000 0.447 91 A N 1.269 124.160 122.820 0.119 0.000 2.070 91 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 91 A C 2.008 179.597 177.584 0.007 0.000 1.159 91 A CA 1.560 53.626 52.037 0.048 0.000 0.656 91 A CB -0.415 18.601 19.000 0.027 0.000 0.800 91 A HN 0.212 nan 8.150 nan 0.000 0.453 92 V N -4.392 115.555 119.914 0.054 0.000 3.342 92 V HA 0.588 4.708 4.120 -0.000 0.000 0.322 92 V C 1.131 177.230 176.094 0.009 0.000 1.370 92 V CA 0.380 62.693 62.300 0.021 0.000 1.170 92 V CB -0.851 30.997 31.823 0.041 0.000 1.101 92 V HN 1.349 nan 8.190 nan 0.000 0.442 93 G N 0.141 108.949 108.800 0.014 0.000 2.143 93 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.249 93 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.249 93 G C 0.020 174.917 174.900 -0.005 0.000 0.981 93 G CA 0.098 45.197 45.100 -0.002 0.000 0.665 93 G HN 0.960 nan 8.290 nan 0.000 0.528 94 V N 1.616 121.543 119.914 0.022 0.000 2.304 94 V HA 0.426 4.546 4.120 -0.000 0.000 0.278 94 V C 0.026 176.164 176.094 0.074 0.000 1.018 94 V CA -1.162 61.132 62.300 -0.010 0.000 0.814 94 V CB 1.520 33.311 31.823 -0.053 0.000 1.021 94 V HN 0.364 nan 8.190 nan 0.000 0.440 95 N N 3.765 122.487 118.700 0.037 0.000 2.500 95 N HA 0.118 4.858 4.740 -0.000 0.000 0.236 95 N C 0.584 176.151 175.510 0.096 0.000 1.022 95 N CA -0.361 52.755 53.050 0.110 0.000 0.935 95 N CB 0.917 39.438 38.487 0.056 0.000 1.147 95 N HN 0.637 nan 8.380 nan 0.000 0.512 96 W N 2.827 124.127 121.300 0.000 0.000 2.359 96 W HA -0.138 4.522 4.660 -0.000 0.000 0.275 96 W C 1.869 178.388 176.519 -0.001 0.000 1.217 96 W CA 0.461 57.809 57.345 0.006 0.000 1.196 96 W CB -0.172 29.298 29.460 0.015 0.000 1.129 96 W HN 0.398 nan 8.180 nan 0.000 0.566 97 V N -0.924 119.101 119.914 0.185 0.000 2.492 97 V HA -0.135 3.985 4.120 -0.000 0.000 0.241 97 V C 2.297 178.398 176.094 0.010 0.000 1.041 97 V CA 2.214 64.581 62.300 0.112 0.000 1.057 97 V CB -0.953 30.942 31.823 0.121 0.000 0.711 97 V HN 0.248 nan 8.190 nan 0.000 0.468 98 T N -3.706 110.845 114.554 -0.005 0.000 3.037 98 T HA 0.009 4.359 4.350 -0.000 0.000 0.251 98 T C 1.893 176.521 174.700 -0.121 0.000 1.079 98 T CA 1.034 63.101 62.100 -0.056 0.000 1.067 98 T CB 0.164 69.019 68.868 -0.021 0.000 0.948 98 T HN 0.255 nan 8.240 nan 0.000 0.496 99 S N 2.805 118.430 115.700 -0.124 0.000 2.368 99 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 99 S C -1.545 172.838 174.600 -0.362 0.000 1.030 99 S CA 0.466 58.573 58.200 -0.155 0.000 0.999 99 S CB -0.962 62.179 63.200 -0.098 0.000 0.844 99 S HN 0.495 nan 8.310 nan 0.000 0.459 100 P HA 0.167 nan 4.420 nan 0.000 0.272 100 P C -2.131 174.704 177.300 -0.776 0.000 1.230 100 P CA -1.246 61.179 63.100 -1.125 0.000 0.788 100 P CB 0.143 31.364 31.700 -0.799 0.000 0.949 101 P HA -0.154 nan 4.420 nan 0.000 0.225 101 P C 1.241 178.372 177.300 -0.281 0.000 1.148 101 P CA 1.490 64.326 63.100 -0.440 0.000 0.779 101 P CB -0.395 31.086 31.700 -0.366 0.000 0.780 102 T N -5.295 109.033 114.554 -0.376 0.000 2.942 102 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 102 T C 1.027 175.442 174.700 -0.475 0.000 1.062 102 T CA 0.532 62.290 62.100 -0.571 0.000 1.139 102 T CB -0.590 67.490 68.868 -1.314 0.000 0.883 102 T HN -0.066 nan 8.240 nan 0.000 0.468 103 Q N -0.196 119.402 119.800 -0.337 0.000 2.466 103 Q HA -0.154 4.186 4.340 -0.000 0.000 0.248 103 Q C 0.061 176.087 176.000 0.045 0.000 0.791 103 Q CA 1.420 57.157 55.803 -0.110 0.000 1.225 103 Q CB -2.595 26.135 28.738 -0.012 0.000 1.418 103 Q HN 0.931 nan 8.270 nan 0.000 0.662 104 F N -2.983 116.977 119.950 0.017 0.000 2.875 104 F HA 0.597 5.124 4.527 -0.000 0.000 0.334 104 F C 0.818 176.658 175.800 0.067 0.000 1.228 104 F CA 0.106 58.133 58.000 0.045 0.000 1.094 104 F CB 0.380 39.408 39.000 0.047 0.000 1.239 104 F HN 0.260 nan 8.300 nan 0.000 0.509 105 G N 1.439 110.232 108.800 -0.011 0.000 2.758 105 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 105 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 105 G C -0.253 174.611 174.900 -0.059 0.000 1.389 105 G CA -0.532 44.587 45.100 0.031 0.000 0.845 105 G HN 1.038 nan 8.290 nan 0.000 0.572 106 T N -0.293 114.260 114.554 -0.003 0.000 2.918 106 T HA 0.533 4.883 4.350 -0.000 0.000 0.302 106 T C -0.803 173.916 174.700 0.031 0.000 1.045 106 T CA -0.344 61.822 62.100 0.109 0.000 1.114 106 T CB 1.580 70.567 68.868 0.197 0.000 0.965 106 T HN 0.330 nan 8.240 nan 0.000 0.540 107 P HA -0.034 nan 4.420 nan 0.000 0.216 107 P C 1.536 178.628 177.300 -0.346 0.000 1.150 107 P CA 0.869 63.939 63.100 -0.049 0.000 0.837 107 P CB 0.051 31.716 31.700 -0.058 0.000 0.786 108 S N -1.203 114.327 115.700 -0.284 0.000 2.458 108 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 108 S C 1.261 175.615 174.600 -0.410 0.000 1.019 108 S CA 0.794 58.788 58.200 -0.344 0.000 0.937 108 S CB -0.410 62.729 63.200 -0.102 0.000 0.788 108 S HN 0.232 nan 8.310 nan 0.000 0.511 109 D N -0.293 119.965 120.400 -0.237 0.000 2.327 109 D HA 0.178 4.818 4.640 -0.000 0.000 0.205 109 D C -0.215 176.201 176.300 0.193 0.000 0.989 109 D CA 0.283 54.306 54.000 0.037 0.000 0.873 109 D CB 0.103 40.983 40.800 0.133 0.000 0.955 109 D HN 0.247 nan 8.370 nan 0.000 0.515 110 Y N -0.667 119.781 120.300 0.247 0.000 2.659 110 Y HA -0.325 4.225 4.550 -0.000 0.000 0.461 110 Y C 0.625 176.723 175.900 0.329 0.000 1.541 110 Y CA -0.735 57.503 58.100 0.230 0.000 1.827 110 Y CB -0.970 37.574 38.460 0.139 0.000 1.831 110 Y HN 0.052 nan 8.280 nan 0.000 0.429 111 C N 1.042 120.587 119.300 0.409 0.000 2.975 111 C HA 0.466 4.926 4.460 -0.000 0.000 0.234 111 C C 0.286 175.275 174.990 -0.002 0.000 1.666 111 C CA -0.402 58.789 59.018 0.288 0.000 1.534 111 C CB -1.149 26.744 27.740 0.255 0.000 2.642 111 C HN 0.566 nan 8.230 nan 0.000 0.516 112 N N 1.560 120.168 118.700 -0.155 0.000 2.726 112 N HA 0.352 5.092 4.740 -0.000 0.000 0.253 112 N C -0.904 174.300 175.510 -0.511 0.000 1.530 112 N CA -0.235 52.639 53.050 -0.293 0.000 0.772 112 N CB 0.284 38.664 38.487 -0.178 0.000 1.220 112 N HN 0.435 nan 8.380 nan 0.000 0.508 113 L N 1.197 121.892 121.223 -0.880 0.000 2.380 113 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 113 L C -0.298 176.269 176.870 -0.504 0.000 1.138 113 L CA 0.282 54.575 54.840 -0.913 0.000 0.832 113 L CB 0.351 41.556 42.059 -1.424 0.000 1.124 113 L HN 0.284 nan 8.230 nan 0.000 0.454 114 R N 3.662 123.948 120.500 -0.357 0.000 2.670 114 R HA 0.664 5.004 4.340 -0.000 0.000 0.289 114 R C -1.511 174.747 176.300 -0.071 0.000 0.965 114 R CA -0.993 55.003 56.100 -0.174 0.000 0.899 114 R CB 2.218 32.477 30.300 -0.068 0.000 1.173 114 R HN 0.487 nan 8.270 nan 0.000 0.456 115 V N 4.880 124.741 119.914 -0.089 0.000 2.370 115 V HA 0.347 4.467 4.120 -0.000 0.000 0.283 115 V C -0.049 175.966 176.094 -0.131 0.000 1.023 115 V CA -0.716 61.524 62.300 -0.100 0.000 0.857 115 V CB 1.526 33.266 31.823 -0.138 0.000 0.985 115 V HN 0.532 nan 8.190 nan 0.000 0.443 116 L N 4.817 125.912 121.223 -0.213 0.000 2.255 116 L HA 0.648 4.988 4.340 -0.000 0.000 0.289 116 L C 0.581 177.180 176.870 -0.452 0.000 1.046 116 L CA -0.320 54.209 54.840 -0.518 0.000 0.816 116 L CB 1.208 42.727 42.059 -0.900 0.000 1.197 116 L HN 0.722 nan 8.230 nan 0.000 0.427 117 A N 3.027 125.696 122.820 -0.251 0.000 2.269 117 A HA 0.380 4.700 4.320 -0.000 0.000 0.302 117 A C -0.278 177.398 177.584 0.152 0.000 1.266 117 A CA -0.675 51.343 52.037 -0.032 0.000 0.894 117 A CB 0.104 19.108 19.000 0.007 0.000 1.147 117 A HN 0.615 nan 8.150 nan 0.000 0.537 118 D N 1.304 121.824 120.400 0.201 0.000 2.360 118 D HA 0.484 5.124 4.640 -0.000 0.000 0.242 118 D C 0.758 177.145 176.300 0.145 0.000 1.184 118 D CA 0.762 54.906 54.000 0.239 0.000 0.930 118 D CB 1.235 42.152 40.800 0.195 0.000 1.161 118 D HN 0.672 nan 8.370 nan 0.000 0.447 119 S N -1.086 114.669 115.700 0.092 0.000 2.705 119 S HA 0.504 4.974 4.470 -0.000 0.000 0.280 119 S C -2.472 172.143 174.600 0.025 0.000 1.174 119 S CA -1.002 57.231 58.200 0.055 0.000 0.823 119 S CB 1.584 64.811 63.200 0.046 0.000 1.162 119 S HN 0.006 nan 8.310 nan 0.000 0.487 120 P HA 0.033 nan 4.420 nan 0.000 0.223 120 P C 0.923 178.218 177.300 -0.008 0.000 1.144 120 P CA 1.570 64.668 63.100 -0.005 0.000 0.783 120 P CB -0.129 31.564 31.700 -0.011 0.000 0.771 121 T N -5.134 109.415 114.554 -0.008 0.000 3.145 121 T HA 0.424 4.774 4.350 -0.000 0.000 0.281 121 T C -0.110 174.569 174.700 -0.036 0.000 1.003 121 T CA -0.361 61.728 62.100 -0.019 0.000 0.901 121 T CB -0.275 68.583 68.868 -0.017 0.000 1.112 121 T HN -0.131 nan 8.240 nan 0.000 0.535 122 L N 0.530 121.730 121.223 -0.037 0.000 2.505 122 L HA 0.747 5.087 4.340 -0.000 0.000 0.266 122 L C -1.746 175.068 176.870 -0.094 0.000 0.954 122 L CA -0.595 54.187 54.840 -0.097 0.000 0.852 122 L CB 2.202 44.208 42.059 -0.089 0.000 1.282 122 L HN -0.049 nan 8.230 nan 0.000 0.403 123 K N 3.212 123.510 120.400 -0.169 0.000 2.507 123 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 123 K C -1.486 175.015 176.600 -0.165 0.000 0.943 123 K CA -0.564 55.678 56.287 -0.075 0.000 0.794 123 K CB 1.106 33.598 32.500 -0.013 0.000 1.188 123 K HN 0.851 nan 8.250 nan 0.000 0.428 124 H N 0.035 119.103 119.070 -0.003 0.000 2.525 124 H HA 0.615 5.171 4.556 -0.000 0.000 0.340 124 H C -0.713 174.617 175.328 0.004 0.000 1.168 124 H CA -0.685 55.350 56.048 -0.021 0.000 1.247 124 H CB 2.063 31.795 29.762 -0.050 0.000 1.568 124 H HN 0.169 nan 8.280 nan 0.000 0.536 125 V N 2.588 122.582 119.914 0.133 0.000 2.817 125 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 125 V C -1.339 174.837 176.094 0.136 0.000 1.151 125 V CA -0.591 61.788 62.300 0.132 0.000 0.929 125 V CB 1.814 33.704 31.823 0.112 0.000 1.030 125 V HN 0.581 nan 8.190 nan 0.000 0.427 126 V N 6.299 126.347 119.914 0.223 0.000 2.732 126 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 126 V C -0.136 176.231 176.094 0.455 0.000 1.053 126 V CA -0.367 62.096 62.300 0.272 0.000 0.957 126 V CB 1.741 33.740 31.823 0.294 0.000 1.018 126 V HN 0.951 nan 8.190 nan 0.000 0.452 127 V N 2.396 122.511 119.914 0.335 0.000 3.264 127 V HA 0.529 4.649 4.120 -0.000 0.000 0.294 127 V C -1.648 174.527 176.094 0.135 0.000 1.429 127 V CA -0.512 61.894 62.300 0.177 0.000 1.053 127 V CB 2.252 34.024 31.823 -0.085 0.000 1.128 127 V HN 1.108 nan 8.190 nan 0.000 0.452 128 C N 3.896 123.191 119.300 -0.008 0.000 2.521 128 C HA 0.513 4.973 4.460 -0.000 0.000 0.291 128 C C 1.779 176.774 174.990 0.008 0.000 1.074 128 C CA 0.367 59.432 59.018 0.078 0.000 1.495 128 C CB -0.427 27.412 27.740 0.165 0.000 1.862 128 C HN 1.184 nan 8.230 nan 0.000 0.418 129 T N 2.482 117.041 114.554 0.008 0.000 2.881 129 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 129 T C 0.965 175.678 174.700 0.022 0.000 1.068 129 T CA 0.980 63.078 62.100 -0.003 0.000 1.131 129 T CB -0.180 68.680 68.868 -0.013 0.000 0.871 129 T HN 0.669 nan 8.240 nan 0.000 0.479 135 P HA 0.186 nan 4.420 nan 0.000 0.226 135 P C 0.034 177.328 177.300 -0.010 0.000 1.783 135 P CA 0.290 63.471 63.100 0.136 0.000 0.980 135 P CB 0.013 31.792 31.700 0.131 0.000 1.967 136 R N 1.047 121.580 120.500 0.054 0.000 2.113 136 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 136 R C -0.666 175.496 176.300 -0.230 0.000 1.142 136 R CA 1.986 58.081 56.100 -0.009 0.000 0.953 136 R CB -2.234 28.078 30.300 0.020 0.000 0.860 136 R HN 0.348 nan 8.270 nan 0.000 0.438 137 P HA -0.185 nan 4.420 nan 0.000 0.216 137 P C 1.251 178.247 177.300 -0.508 0.000 1.154 137 P CA 1.376 64.093 63.100 -0.639 0.000 0.865 137 P CB 0.047 30.956 31.700 -1.318 0.000 0.789 138 I N -2.796 117.540 120.570 -0.390 0.000 4.057 138 I HA 0.073 4.243 4.170 -0.000 0.000 0.334 138 I C 1.269 177.325 176.117 -0.101 0.000 1.308 138 I CA 0.256 61.473 61.300 -0.139 0.000 1.125 138 I CB 0.369 38.444 38.000 0.126 0.000 1.034 138 I HN -0.143 nan 8.210 nan 0.000 0.401 139 L N 0.016 121.164 121.223 -0.125 0.000 2.803 139 L HA 0.547 4.887 4.340 -0.000 0.000 0.246 139 L C 0.720 177.575 176.870 -0.026 0.000 1.100 139 L CA 0.990 55.768 54.840 -0.104 0.000 0.919 139 L CB 0.513 42.422 42.059 -0.249 0.000 1.285 139 L HN 0.262 nan 8.230 nan 0.000 0.522 140 G N -0.227 108.552 108.800 -0.035 0.000 2.472 140 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.205 140 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.205 140 G C -0.919 174.009 174.900 0.047 0.000 1.270 140 G CA -0.404 44.669 45.100 -0.045 0.000 0.974 140 G HN 0.229 nan 8.290 nan 0.000 0.542 141 Q N 0.262 120.016 119.800 -0.077 0.000 2.299 141 Q HA 0.513 4.853 4.340 -0.000 0.000 0.246 141 Q C 0.890 176.571 176.000 -0.532 0.000 0.935 141 Q CA 0.153 55.834 55.803 -0.204 0.000 0.887 141 Q CB 1.293 29.922 28.738 -0.182 0.000 1.223 141 Q HN 0.991 nan 8.270 nan 0.000 0.439 142 S N 1.605 116.733 115.700 -0.952 0.000 2.576 142 S HA 0.326 4.796 4.470 -0.000 0.000 0.276 142 S C -2.367 171.739 174.600 -0.823 0.000 1.339 142 S CA -1.249 56.027 58.200 -1.540 0.000 1.039 142 S CB 0.335 62.773 63.200 -1.269 0.000 0.902 142 S HN 0.299 nan 8.310 nan 0.000 0.516 143 P HA 0.257 nan 4.420 nan 0.000 0.272 143 P C 0.722 177.637 177.300 -0.642 0.000 1.223 143 P CA -0.348 62.281 63.100 -0.784 0.000 0.784 143 P CB 0.518 31.377 31.700 -1.401 0.000 0.923 144 E N 2.693 122.667 120.200 -0.378 0.000 2.058 144 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 144 E C 1.425 177.962 176.600 -0.105 0.000 0.997 144 E CA 1.754 58.053 56.400 -0.169 0.000 0.801 144 E CB -0.591 29.091 29.700 -0.031 0.000 0.746 144 E HN 0.616 nan 8.360 nan 0.000 0.450 145 W N -0.339 120.966 121.300 0.010 0.000 2.425 145 W HA -0.171 4.489 4.660 -0.000 0.000 0.277 145 W C 1.633 178.124 176.519 -0.046 0.000 1.231 145 W CA 0.554 57.904 57.345 0.009 0.000 1.248 145 W CB -1.251 28.225 29.460 0.027 0.000 1.117 145 W HN 0.145 nan 8.180 nan 0.000 0.568 146 Y N 3.006 122.908 120.300 -0.663 0.000 2.352 146 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 146 Y C 2.518 178.365 175.900 -0.089 0.000 1.136 146 Y CA 2.143 59.885 58.100 -0.596 0.000 1.227 146 Y CB -0.282 37.658 38.460 -0.866 0.000 0.991 146 Y HN -0.168 nan 8.280 nan 0.000 0.545 147 R N 0.208 120.701 120.500 -0.012 0.000 2.297 147 R HA 0.105 4.445 4.340 -0.000 0.000 0.197 147 R C 0.900 177.235 176.300 0.058 0.000 0.943 147 R CA 0.598 56.711 56.100 0.022 0.000 1.038 147 R CB -0.303 29.997 30.300 0.000 0.000 0.957 147 R HN 0.262 nan 8.270 nan 0.000 0.484 148 S N 1.396 117.163 115.700 0.113 0.000 2.564 148 S HA 0.142 4.612 4.470 -0.000 0.000 0.278 148 S C -1.892 172.800 174.600 0.154 0.000 1.333 148 S CA -1.215 57.071 58.200 0.143 0.000 1.048 148 S CB 1.488 64.806 63.200 0.196 0.000 0.900 148 S HN -0.194 nan 8.310 nan 0.000 0.505 149 P HA -0.127 nan 4.420 nan 0.000 0.218 149 P C 1.574 178.950 177.300 0.127 0.000 1.148 149 P CA 0.867 64.027 63.100 0.101 0.000 0.822 149 P CB -0.021 31.727 31.700 0.079 0.000 0.784 150 N N -1.041 117.748 118.700 0.149 0.000 2.043 150 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 150 N C 1.803 177.447 175.510 0.222 0.000 1.037 150 N CA 1.424 54.572 53.050 0.162 0.000 0.851 150 N CB -0.764 37.812 38.487 0.148 0.000 1.027 150 N HN 0.065 nan 8.380 nan 0.000 0.422 151 Y N 1.870 122.261 120.300 0.151 0.000 2.181 151 Y HA -0.035 4.515 4.550 -0.000 0.000 0.288 151 Y C 2.511 178.482 175.900 0.118 0.000 1.146 151 Y CA 1.554 59.768 58.100 0.190 0.000 1.164 151 Y CB -0.223 38.407 38.460 0.284 0.000 0.982 151 Y HN 0.034 nan 8.280 nan 0.000 0.515 152 R N -0.304 120.269 120.500 0.122 0.000 2.152 152 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 152 R C 2.293 178.587 176.300 -0.009 0.000 1.117 152 R CA 1.450 57.549 56.100 -0.002 0.000 0.981 152 R CB -0.164 30.160 30.300 0.040 0.000 0.870 152 R HN 0.384 nan 8.270 nan 0.000 0.451 153 R N 0.008 120.541 120.500 0.054 0.000 2.066 153 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 153 R C 2.273 178.645 176.300 0.120 0.000 1.122 153 R CA 1.027 57.177 56.100 0.084 0.000 0.974 153 R CB 0.022 30.402 30.300 0.133 0.000 0.871 153 R HN 0.128 nan 8.270 nan 0.000 0.435 154 R N 0.175 120.780 120.500 0.176 0.000 2.100 154 R HA 0.009 4.349 4.340 -0.000 0.000 0.220 154 R C 2.185 178.582 176.300 0.161 0.000 1.091 154 R CA 0.480 56.781 56.100 0.334 0.000 0.986 154 R CB -0.443 30.057 30.300 0.334 0.000 0.888 154 R HN 0.040 nan 8.270 nan 0.000 0.444 155 L N 1.570 122.757 121.223 -0.060 0.000 2.013 155 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 155 L C 2.267 179.072 176.870 -0.108 0.000 1.073 155 L CA 1.735 56.491 54.840 -0.140 0.000 0.753 155 L CB -0.407 41.373 42.059 -0.465 0.000 0.890 155 L HN 0.134 nan 8.230 nan 0.000 0.432 156 V N -2.545 117.281 119.914 -0.145 0.000 2.720 156 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 156 V C 2.514 178.476 176.094 -0.220 0.000 1.082 156 V CA 2.086 64.295 62.300 -0.151 0.000 1.101 156 V CB -0.999 30.742 31.823 -0.136 0.000 0.693 156 V HN 0.598 nan 8.190 nan 0.000 0.479 157 R N -1.514 118.784 120.500 -0.336 0.000 2.195 157 R HA 0.135 4.475 4.340 -0.000 0.000 0.197 157 R C 0.831 176.707 176.300 -0.708 0.000 0.990 157 R CA 0.351 56.043 56.100 -0.680 0.000 1.048 157 R CB 0.375 29.922 30.300 -1.256 0.000 0.997 157 R HN 0.614 nan 8.270 nan 0.000 0.502 158 W N 1.864 123.152 121.300 -0.020 0.000 1.505 158 W HA 0.314 4.974 4.660 -0.000 0.000 0.300 158 W C -2.176 174.343 176.519 0.000 0.000 0.826 158 W CA -1.754 55.587 57.345 -0.008 0.000 2.485 158 W CB 1.158 30.617 29.460 -0.002 0.000 2.163 158 W HN 0.063 nan 8.180 nan 0.000 0.518 159 P HA -0.234 nan 4.420 nan 0.000 0.215 159 P C 1.642 179.014 177.300 0.120 0.000 1.153 159 P CA 1.734 64.890 63.100 0.093 0.000 0.853 159 P CB 0.380 32.096 31.700 0.026 0.000 0.788 160 R N -0.121 120.443 120.500 0.107 0.000 2.091 160 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 160 R C 2.441 178.808 176.300 0.111 0.000 1.136 160 R CA 1.522 57.680 56.100 0.095 0.000 0.959 160 R CB -1.095 29.253 30.300 0.079 0.000 0.856 160 R HN 0.295 nan 8.270 nan 0.000 0.437 161 Q N 0.041 119.925 119.800 0.140 0.000 2.046 161 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 161 Q C 2.302 178.368 176.000 0.109 0.000 0.975 161 Q CA 1.049 56.914 55.803 0.105 0.000 0.836 161 Q CB -0.400 28.392 28.738 0.090 0.000 0.896 161 Q HN 0.080 nan 8.270 nan 0.000 0.428 162 V N 0.480 120.494 119.914 0.168 0.000 2.295 162 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 162 V C 2.120 178.402 176.094 0.313 0.000 1.049 162 V CA 1.494 63.923 62.300 0.216 0.000 1.024 162 V CB -0.598 31.393 31.823 0.279 0.000 0.648 162 V HN 0.325 nan 8.190 nan 0.000 0.447 163 L N 0.123 121.511 121.223 0.275 0.000 2.083 163 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 163 L C 2.733 179.733 176.870 0.217 0.000 1.083 163 L CA 1.527 56.532 54.840 0.275 0.000 0.752 163 L CB -0.799 41.352 42.059 0.154 0.000 0.899 163 L HN 0.379 nan 8.230 nan 0.000 0.433 164 A N -0.113 122.787 122.820 0.134 0.000 1.933 164 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 164 A C 2.136 179.750 177.584 0.050 0.000 1.175 164 A CA 1.640 53.724 52.037 0.079 0.000 0.628 164 A CB -0.407 18.622 19.000 0.050 0.000 0.814 164 A HN 0.448 nan 8.150 nan 0.000 0.444 165 E N -1.387 118.826 120.200 0.023 0.000 2.153 165 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 165 E C 1.109 177.609 176.600 -0.166 0.000 0.988 165 E CA 1.007 57.345 56.400 -0.103 0.000 0.811 165 E CB -0.206 29.380 29.700 -0.190 0.000 0.746 165 E HN 0.713 nan 8.360 nan 0.000 0.466 166 F N -0.406 119.516 119.950 -0.048 0.000 2.811 166 F HA 0.153 4.680 4.527 -0.000 0.000 0.301 166 F C 1.565 177.341 175.800 -0.039 0.000 1.151 166 F CA 0.799 58.755 58.000 -0.074 0.000 1.412 166 F CB 0.635 39.589 39.000 -0.077 0.000 1.113 166 F HN 0.062 nan 8.300 nan 0.000 0.579 167 G N 0.865 109.739 108.800 0.122 0.000 2.132 167 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 167 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 167 G C -0.370 174.581 174.900 0.085 0.000 0.989 167 G CA 0.066 45.213 45.100 0.079 0.000 0.676 167 G HN 0.252 nan 8.290 nan 0.000 0.522 168 L N 0.389 121.677 121.223 0.108 0.000 2.333 168 L HA 0.863 5.203 4.340 -0.000 0.000 0.280 168 L C -0.385 176.527 176.870 0.070 0.000 1.004 168 L CA -0.960 53.929 54.840 0.083 0.000 0.820 168 L CB 1.833 43.943 42.059 0.086 0.000 1.247 168 L HN 0.329 nan 8.230 nan 0.000 0.416 169 Q N 4.366 124.195 119.800 0.049 0.000 2.372 169 Q HA 0.733 5.073 4.340 -0.000 0.000 0.273 169 Q C -2.062 173.955 176.000 0.028 0.000 1.078 169 Q CA -0.685 55.142 55.803 0.039 0.000 0.806 169 Q CB 2.045 30.802 28.738 0.031 0.000 1.332 169 Q HN 0.793 nan 8.270 nan 0.000 0.435 170 L N 3.161 124.398 121.223 0.023 0.000 2.333 170 L HA 0.648 4.988 4.340 -0.000 0.000 0.263 170 L C -2.201 174.673 176.870 0.008 0.000 1.014 170 L CA -2.344 52.504 54.840 0.013 0.000 0.820 170 L CB 1.983 44.048 42.059 0.010 0.000 1.352 170 L HN 0.632 nan 8.230 nan 0.000 0.421 171 P HA -0.015 nan 4.420 nan 0.000 0.266 171 P C 0.470 177.769 177.300 -0.002 0.000 1.193 171 P CA -0.006 63.094 63.100 -0.001 0.000 0.770 171 P CB 0.630 32.327 31.700 -0.005 0.000 0.836 172 S N 1.104 116.804 115.700 -0.000 0.000 2.419 172 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 172 S C 1.143 175.739 174.600 -0.006 0.000 1.016 172 S CA 1.169 59.368 58.200 -0.001 0.000 0.974 172 S CB -0.682 62.519 63.200 0.002 0.000 0.786 172 S HN 0.473 nan 8.310 nan 0.000 0.492 173 E N 1.391 121.586 120.200 -0.008 0.000 2.299 173 E HA 0.210 4.560 4.350 -0.000 0.000 0.193 173 E C 0.325 176.915 176.600 -0.018 0.000 0.998 173 E CA 0.025 56.418 56.400 -0.012 0.000 0.851 173 E CB -0.492 29.201 29.700 -0.011 0.000 0.795 173 E HN 0.345 nan 8.360 nan 0.000 0.492 174 V N 2.543 122.447 119.914 -0.018 0.000 2.655 174 V HA -0.069 4.051 4.120 -0.000 0.000 0.300 174 V C 0.461 176.532 176.094 -0.037 0.000 1.044 174 V CA -0.039 62.246 62.300 -0.026 0.000 1.095 174 V CB 0.957 32.767 31.823 -0.021 0.000 0.952 174 V HN 0.249 nan 8.190 nan 0.000 0.485 175 Q N 5.150 124.917 119.800 -0.054 0.000 2.323 175 Q HA 0.322 4.662 4.340 -0.000 0.000 0.257 175 Q C -0.684 175.252 176.000 -0.108 0.000 1.022 175 Q CA -0.267 55.491 55.803 -0.075 0.000 0.919 175 Q CB 0.445 29.133 28.738 -0.084 0.000 1.220 175 Q HN 0.701 nan 8.270 nan 0.000 0.427 176 I N 4.824 125.342 120.570 -0.086 0.000 2.352 176 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 176 I C 0.162 176.205 176.117 -0.122 0.000 1.036 176 I CA -0.266 60.977 61.300 -0.095 0.000 1.336 176 I CB 0.946 38.920 38.000 -0.043 0.000 1.407 176 I HN 0.565 nan 8.210 nan 0.000 0.497 177 R N 6.368 126.753 120.500 -0.192 0.000 2.343 177 R HA 0.562 4.902 4.340 -0.000 0.000 0.320 177 R C -1.563 174.679 176.300 -0.096 0.000 0.956 177 R CA -0.529 55.468 56.100 -0.172 0.000 0.836 177 R CB 1.481 31.618 30.300 -0.271 0.000 1.151 177 R HN 0.417 nan 8.270 nan 0.000 0.450 178 V N 3.729 123.601 119.914 -0.069 0.000 2.465 178 V HA 0.532 4.652 4.120 -0.000 0.000 0.279 178 V C 0.069 176.122 176.094 -0.069 0.000 1.045 178 V CA -0.606 61.665 62.300 -0.049 0.000 0.938 178 V CB 1.362 33.152 31.823 -0.056 0.000 0.986 178 V HN 0.909 nan 8.190 nan 0.000 0.467 179 A N 3.374 126.139 122.820 -0.091 0.000 2.287 179 A HA 0.590 4.910 4.320 -0.000 0.000 0.317 179 A C -0.527 177.033 177.584 -0.040 0.000 1.220 179 A CA -0.470 51.447 52.037 -0.200 0.000 0.835 179 A CB 0.668 19.293 19.000 -0.626 0.000 1.180 179 A HN 0.747 nan 8.150 nan 0.000 0.500 180 D N 2.457 122.878 120.400 0.034 0.000 2.373 180 D HA 0.297 4.937 4.640 -0.000 0.000 0.227 180 D C -0.242 176.196 176.300 0.229 0.000 1.091 180 D CA -0.001 54.063 54.000 0.106 0.000 0.840 180 D CB 0.895 41.724 40.800 0.048 0.000 1.060 180 D HN 0.252 nan 8.370 nan 0.000 0.502 181 S N 3.980 119.863 115.700 0.306 0.000 3.919 181 S HA 0.007 4.477 4.470 -0.000 0.000 0.245 181 S C 1.340 176.050 174.600 0.185 0.000 1.344 181 S CA -0.718 57.669 58.200 0.312 0.000 0.896 181 S CB -0.393 63.003 63.200 0.326 0.000 1.557 181 S HN 0.523 nan 8.310 nan 0.000 0.468 182 N N 1.362 120.145 118.700 0.139 0.000 2.353 182 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 182 N C 0.556 176.105 175.510 0.064 0.000 1.098 182 N CA 0.181 53.287 53.050 0.093 0.000 0.872 182 N CB 0.233 38.761 38.487 0.069 0.000 0.970 182 N HN 0.370 nan 8.380 nan 0.000 0.467 183 Q N 0.708 120.532 119.800 0.041 0.000 3.083 183 Q HA 0.340 4.680 4.340 -0.000 0.000 0.205 183 Q C 0.542 176.504 176.000 -0.063 0.000 1.165 183 Q CA -0.368 55.422 55.803 -0.022 0.000 0.365 183 Q CB 0.157 28.864 28.738 -0.052 0.000 5.649 183 Q HN 0.068 nan 8.270 nan 0.000 0.298 184 K N 0.558 120.848 120.400 -0.183 0.000 2.404 184 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 184 K C -0.073 176.468 176.600 -0.097 0.000 1.023 184 K CA 0.188 56.309 56.287 -0.277 0.000 1.094 184 K CB 0.525 32.696 32.500 -0.548 0.000 0.841 184 K HN 0.269 nan 8.250 nan 0.000 0.523 185 T N 1.924 116.382 114.554 -0.160 0.000 2.889 185 T HA 0.272 4.622 4.350 -0.000 0.000 0.291 185 T C -0.046 174.417 174.700 -0.394 0.000 0.995 185 T CA -0.475 61.436 62.100 -0.316 0.000 1.092 185 T CB 0.992 69.592 68.868 -0.446 0.000 0.954 185 T HN -0.047 nan 8.240 nan 0.000 0.506 186 R N 2.003 122.250 120.500 -0.422 0.000 2.670 186 R HA 0.487 4.827 4.340 -0.000 0.000 0.289 186 R C -1.328 174.718 176.300 -0.424 0.000 0.965 186 R CA -0.644 55.292 56.100 -0.274 0.000 0.899 186 R CB 1.412 31.735 30.300 0.039 0.000 1.173 186 R HN 0.613 nan 8.270 nan 0.000 0.456 187 Y N 1.827 122.113 120.300 -0.024 0.000 2.549 187 Y HA 0.635 5.185 4.550 -0.000 0.000 0.339 187 Y C 0.745 176.589 175.900 -0.093 0.000 1.053 187 Y CA -1.155 56.904 58.100 -0.069 0.000 1.105 187 Y CB 1.756 40.194 38.460 -0.037 0.000 1.258 187 Y HN 0.472 nan 8.280 nan 0.000 0.478 188 I N -1.267 119.344 120.570 0.069 0.000 2.769 188 I HA 0.788 4.958 4.170 -0.000 0.000 0.298 188 I C -1.624 174.473 176.117 -0.034 0.000 1.128 188 I CA -1.262 60.026 61.300 -0.020 0.000 1.031 188 I CB 2.046 40.018 38.000 -0.047 0.000 1.235 188 I HN 0.256 nan 8.210 nan 0.000 0.423 189 V N 5.682 125.575 119.914 -0.036 0.000 2.439 189 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 189 V C 0.194 176.263 176.094 -0.043 0.000 1.039 189 V CA -0.435 61.839 62.300 -0.044 0.000 0.913 189 V CB 1.535 33.372 31.823 0.023 0.000 0.983 189 V HN 0.828 nan 8.190 nan 0.000 0.460 190 M N 9.033 128.600 119.600 -0.055 0.000 2.152 190 M HA 0.399 4.879 4.480 -0.000 0.000 0.354 190 M C -2.494 173.860 176.300 0.091 0.000 1.173 190 M CA -1.792 53.483 55.300 -0.041 0.000 1.110 190 M CB 1.341 33.899 32.600 -0.070 0.000 1.366 190 M HN 0.399 nan 8.290 nan 0.000 0.415 191 P HA 0.122 nan 4.420 nan 0.000 0.274 191 P C -0.462 177.105 177.300 0.446 0.000 1.246 191 P CA -0.316 62.942 63.100 0.263 0.000 0.795 191 P CB 0.699 32.550 31.700 0.251 0.000 1.006 192 V N -0.565 119.512 119.914 0.271 0.000 2.924 192 V HA 0.269 4.389 4.120 -0.000 0.000 0.305 192 V C 0.744 176.797 176.094 -0.069 0.000 1.073 192 V CA -0.749 61.646 62.300 0.158 0.000 1.098 192 V CB -0.123 31.716 31.823 0.027 0.000 1.000 192 V HN 0.527 nan 8.190 nan 0.000 0.484 193 R N 5.129 125.249 120.500 -0.633 0.000 2.449 193 R HA 0.308 4.648 4.340 -0.000 0.000 0.296 193 R C -2.129 173.782 176.300 -0.648 0.000 1.047 193 R CA -1.095 54.201 56.100 -1.339 0.000 1.018 193 R CB 0.496 29.899 30.300 -1.496 0.000 0.962 193 R HN 0.828 nan 8.270 nan 0.000 0.428 194 P HA 0.095 nan 4.420 nan 0.000 0.276 194 P C -0.885 176.196 177.300 -0.364 0.000 1.244 194 P CA -0.339 62.558 63.100 -0.337 0.000 0.801 194 P CB 0.835 32.390 31.700 -0.241 0.000 1.006 195 E N -0.007 120.040 120.200 -0.255 0.000 2.408 195 E HA 0.228 4.578 4.350 -0.000 0.000 0.259 195 E C 1.130 177.563 176.600 -0.278 0.000 1.110 195 E CA 0.715 56.975 56.400 -0.233 0.000 0.929 195 E CB -0.125 29.486 29.700 -0.148 0.000 0.971 195 E HN 0.854 nan 8.360 nan 0.000 0.438 196 G N 1.060 109.704 108.800 -0.260 0.000 2.137 196 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 196 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 196 G C 0.569 175.142 174.900 -0.545 0.000 1.002 196 G CA 0.753 45.697 45.100 -0.259 0.000 0.702 196 G HN 0.566 nan 8.290 nan 0.000 0.515 197 T N -2.465 111.637 114.554 -0.753 0.000 3.231 197 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 197 T C 0.021 174.312 174.700 -0.682 0.000 1.001 197 T CA 0.156 61.369 62.100 -1.479 0.000 0.920 197 T CB 0.678 68.724 68.868 -1.370 0.000 1.140 197 T HN 0.190 nan 8.240 nan 0.000 0.525 198 D N 2.198 122.428 120.400 -0.284 0.000 2.458 198 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 198 D C 1.515 177.892 176.300 0.128 0.000 1.146 198 D CA 1.701 55.663 54.000 -0.064 0.000 0.877 198 D CB 0.810 41.587 40.800 -0.037 0.000 1.176 198 D HN 0.578 nan 8.370 nan 0.000 0.461 199 G N 1.982 110.864 108.800 0.136 0.000 2.162 199 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 199 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 199 G C -0.087 174.994 174.900 0.302 0.000 0.976 199 G CA -0.221 44.992 45.100 0.187 0.000 0.655 199 G HN 0.417 nan 8.290 nan 0.000 0.533 200 W N 1.828 123.136 121.300 0.013 0.000 2.170 200 W HA 0.560 5.220 4.660 -0.000 0.000 0.336 200 W C 1.387 177.933 176.519 0.044 0.000 1.283 200 W CA 0.217 57.580 57.345 0.029 0.000 1.224 200 W CB 0.355 29.837 29.460 0.037 0.000 1.132 200 W HN 0.409 nan 8.180 nan 0.000 0.571 201 T N -1.760 112.915 114.554 0.201 0.000 2.824 201 T HA 0.135 4.485 4.350 -0.000 0.000 0.277 201 T C 1.027 175.831 174.700 0.173 0.000 0.975 201 T CA -0.431 61.750 62.100 0.134 0.000 0.966 201 T CB 1.279 70.175 68.868 0.047 0.000 1.054 201 T HN 0.621 nan 8.240 nan 0.000 0.533 202 E N 0.222 120.498 120.200 0.126 0.000 2.085 202 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 202 E C 1.241 177.908 176.600 0.111 0.000 0.994 202 E CA 1.671 58.147 56.400 0.126 0.000 0.801 202 E CB -0.220 29.519 29.700 0.064 0.000 0.743 202 E HN 0.691 nan 8.360 nan 0.000 0.453 203 D N 0.417 120.855 120.400 0.064 0.000 2.104 203 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 203 D C 2.077 178.408 176.300 0.052 0.000 0.994 203 D CA 1.282 55.303 54.000 0.036 0.000 0.830 203 D CB -0.243 40.556 40.800 -0.001 0.000 0.959 203 D HN 0.351 nan 8.370 nan 0.000 0.452 204 Q N -0.242 119.587 119.800 0.049 0.000 2.119 204 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 204 Q C 2.426 178.611 176.000 0.309 0.000 0.972 204 Q CA 0.595 56.403 55.803 0.007 0.000 0.847 204 Q CB -0.037 28.543 28.738 -0.265 0.000 0.903 204 Q HN 0.311 nan 8.270 nan 0.000 0.433 205 L N 0.258 121.748 121.223 0.446 0.000 2.093 205 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 205 L C 2.498 179.603 176.870 0.391 0.000 1.085 205 L CA 0.826 56.013 54.840 0.579 0.000 0.755 205 L CB -0.547 41.876 42.059 0.607 0.000 0.904 205 L HN 0.212 nan 8.230 nan 0.000 0.435 206 A N -0.002 122.944 122.820 0.210 0.000 1.933 206 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 206 A C 2.128 179.774 177.584 0.102 0.000 1.175 206 A CA 1.432 53.523 52.037 0.091 0.000 0.628 206 A CB -0.388 18.635 19.000 0.038 0.000 0.814 206 A HN 0.460 nan 8.150 nan 0.000 0.444 207 E N -0.123 120.154 120.200 0.128 0.000 2.209 207 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 207 E C 1.709 178.395 176.600 0.144 0.000 0.993 207 E CA 1.419 57.883 56.400 0.107 0.000 0.819 207 E CB -0.398 29.351 29.700 0.081 0.000 0.745 207 E HN 0.951 nan 8.360 nan 0.000 0.477 208 I N -2.272 118.434 120.570 0.226 0.000 3.793 208 I HA 0.077 4.247 4.170 -0.000 0.000 0.315 208 I C 0.367 176.598 176.117 0.189 0.000 1.275 208 I CA -0.078 61.358 61.300 0.226 0.000 1.214 208 I CB 0.584 38.765 38.000 0.301 0.000 1.018 208 I HN -0.270 nan 8.210 nan 0.000 0.439 209 V N 3.908 123.909 119.914 0.146 0.000 2.299 209 V HA 0.161 4.281 4.120 -0.000 0.000 0.255 209 V C 0.928 177.053 176.094 0.052 0.000 1.100 209 V CA -0.065 62.284 62.300 0.081 0.000 0.938 209 V CB -0.089 31.708 31.823 -0.042 0.000 1.139 209 V HN 0.537 nan 8.190 nan 0.000 0.490 210 T N 1.547 116.143 114.554 0.071 0.000 2.788 210 T HA 0.242 4.592 4.350 -0.000 0.000 0.280 210 T C 1.313 176.044 174.700 0.051 0.000 0.984 210 T CA -0.409 61.728 62.100 0.061 0.000 0.972 210 T CB 1.192 70.107 68.868 0.079 0.000 1.039 210 T HN 0.483 nan 8.240 nan 0.000 0.530 211 R N 0.230 120.764 120.500 0.056 0.000 2.091 211 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 211 R C 1.359 177.712 176.300 0.088 0.000 1.136 211 R CA 2.159 58.295 56.100 0.060 0.000 0.959 211 R CB -0.718 29.626 30.300 0.074 0.000 0.856 211 R HN 0.711 nan 8.270 nan 0.000 0.437 212 D N 0.018 120.492 120.400 0.122 0.000 2.178 212 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 212 D C 1.887 178.238 176.300 0.085 0.000 0.980 212 D CA 1.047 55.130 54.000 0.138 0.000 0.842 212 D CB -0.369 40.511 40.800 0.133 0.000 0.948 212 D HN 0.321 nan 8.370 nan 0.000 0.472 213 C N 0.109 119.453 119.300 0.074 0.000 2.457 213 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 213 C C 2.723 177.745 174.990 0.053 0.000 1.309 213 C CA 0.064 59.124 59.018 0.070 0.000 1.735 213 C CB -0.965 26.826 27.740 0.084 0.000 1.992 213 C HN 0.341 nan 8.230 nan 0.000 0.493 214 L N 0.144 121.385 121.223 0.029 0.000 2.376 214 L HA -0.015 4.325 4.340 -0.000 0.000 0.219 214 L C 2.138 179.007 176.870 -0.001 0.000 1.133 214 L CA 1.116 55.951 54.840 -0.009 0.000 0.816 214 L CB -0.337 41.693 42.059 -0.048 0.000 0.933 214 L HN 0.381 nan 8.230 nan 0.000 0.449 215 I N -1.126 119.473 120.570 0.048 0.000 2.731 215 I HA 0.057 4.227 4.170 -0.000 0.000 0.260 215 I C 1.673 177.878 176.117 0.147 0.000 1.138 215 I CA 0.956 62.322 61.300 0.111 0.000 1.461 215 I CB 0.041 38.160 38.000 0.199 0.000 1.128 215 I HN 0.369 nan 8.210 nan 0.000 0.438 216 G N 0.612 109.474 108.800 0.103 0.000 2.192 216 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 216 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 216 G C 0.896 175.817 174.900 0.034 0.000 0.999 216 G CA 0.231 45.386 45.100 0.090 0.000 0.659 216 G HN 0.241 nan 8.290 nan 0.000 0.503 217 V N -2.196 117.686 119.914 -0.054 0.000 3.541 217 V HA 0.744 4.864 4.120 -0.000 0.000 0.267 217 V C 0.925 176.915 176.094 -0.174 0.000 1.213 217 V CA 1.308 63.425 62.300 -0.305 0.000 1.149 217 V CB -0.066 31.135 31.823 -1.036 0.000 0.822 217 V HN 1.906 nan 8.190 nan 0.000 0.462 218 A N 0.146 122.941 122.820 -0.040 0.000 2.594 218 A HA 0.865 5.185 4.320 -0.000 0.000 0.291 218 A C -0.740 176.878 177.584 0.056 0.000 1.105 218 A CA -0.028 52.023 52.037 0.024 0.000 0.694 218 A CB 2.084 21.109 19.000 0.042 0.000 1.291 218 A HN 1.228 nan 8.150 nan 0.000 0.410 219 V N -1.299 118.656 119.914 0.067 0.000 2.769 219 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 219 V C -2.743 173.407 176.094 0.093 0.000 1.061 219 V CA -2.371 59.979 62.300 0.083 0.000 0.931 219 V CB 1.560 33.422 31.823 0.065 0.000 1.010 219 V HN 0.792 nan 8.190 nan 0.000 0.433 220 P HA 0.309 nan 4.420 nan 0.000 0.268 220 P C -1.026 176.321 177.300 0.078 0.000 1.204 220 P CA 0.008 63.196 63.100 0.146 0.000 0.768 220 P CB 0.631 32.498 31.700 0.279 0.000 0.842 221 K N 3.526 123.974 120.400 0.080 0.000 2.482 221 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 221 K C -2.756 173.893 176.600 0.080 0.000 0.936 221 K CA -2.256 54.056 56.287 0.043 0.000 0.791 221 K CB 2.077 34.604 32.500 0.046 0.000 1.213 221 K HN 0.217 nan 8.250 nan 0.000 0.428 222 P HA -0.076 nan 4.420 nan 0.000 0.262 222 P C 0.697 178.134 177.300 0.228 0.000 1.182 222 P CA 1.203 64.420 63.100 0.194 0.000 0.761 222 P CB 0.503 32.241 31.700 0.063 0.000 0.795 223 G N 2.945 111.918 108.800 0.289 0.000 2.241 223 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 223 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 223 G C 0.089 175.063 174.900 0.124 0.000 0.998 223 G CA -0.443 44.758 45.100 0.169 0.000 0.621 223 G HN 0.485 nan 8.290 nan 0.000 0.519 224 I N 2.926 123.575 120.570 0.131 0.000 2.306 224 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 224 I C 1.344 177.528 176.117 0.112 0.000 1.036 224 I CA 0.664 62.026 61.300 0.103 0.000 1.221 224 I CB 0.539 38.594 38.000 0.093 0.000 1.385 224 I HN 0.275 nan 8.210 nan 0.000 0.472 225 T N 2.253 116.862 114.554 0.091 0.000 3.132 225 T HA 0.375 4.725 4.350 -0.000 0.000 0.274 225 T C 0.191 174.931 174.700 0.066 0.000 1.011 225 T CA -0.288 61.862 62.100 0.084 0.000 0.899 225 T CB -0.288 68.621 68.868 0.069 0.000 1.089 225 T HN 0.345 nan 8.240 nan 0.000 0.543 226 V N -2.096 117.858 119.914 0.067 0.000 3.114 226 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 226 V C -1.050 175.088 176.094 0.073 0.000 1.168 226 V CA -1.590 60.747 62.300 0.061 0.000 1.015 226 V CB 1.614 33.468 31.823 0.051 0.000 1.050 226 V HN 0.099 nan 8.190 nan 0.000 0.433 227 N N 1.577 120.326 118.700 0.081 0.000 2.416 227 N HA 0.348 5.088 4.740 -0.000 0.000 0.246 227 N C 0.443 176.009 175.510 0.093 0.000 1.260 227 N CA 0.623 53.734 53.050 0.102 0.000 0.897 227 N CB 1.189 39.755 38.487 0.133 0.000 1.110 227 N HN 1.274 nan 8.380 nan 0.000 0.439 228 A N 1.456 124.334 122.820 0.098 0.000 2.540 228 A HA -0.037 4.283 4.320 -0.000 0.000 0.239 228 A C 0.753 178.381 177.584 0.073 0.000 1.061 228 A CA -0.005 52.079 52.037 0.079 0.000 0.758 228 A CB -0.041 19.008 19.000 0.083 0.000 0.991 228 A HN 0.650 nan 8.150 nan 0.000 0.502 229 K N 2.027 122.459 120.400 0.053 0.000 2.451 229 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 229 K C 0.233 176.853 176.600 0.033 0.000 1.020 229 K CA 0.192 56.506 56.287 0.045 0.000 1.008 229 K CB 0.234 32.753 32.500 0.033 0.000 0.917 229 K HN 0.881 nan 8.250 nan 0.000 0.478 230 R N 2.794 123.317 120.500 0.039 0.000 2.764 230 R HA 0.480 4.820 4.340 -0.000 0.000 0.270 230 R C -2.813 173.506 176.300 0.031 0.000 1.014 230 R CA -1.954 54.157 56.100 0.019 0.000 0.904 230 R CB -0.029 30.276 30.300 0.008 0.000 1.236 230 R HN 0.360 nan 8.270 nan 0.000 0.466 231 P HA 0.029 nan 4.420 nan 0.000 0.265 231 P C -1.038 176.289 177.300 0.046 0.000 1.187 231 P CA -0.325 62.789 63.100 0.025 0.000 0.766 231 P CB 0.537 32.245 31.700 0.014 0.000 0.820 232 V N 4.297 124.234 119.914 0.039 0.000 2.376 232 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 232 V C -0.131 175.982 176.094 0.032 0.000 1.015 232 V CA -0.786 61.539 62.300 0.043 0.000 0.834 232 V CB 1.353 33.199 31.823 0.037 0.000 1.001 232 V HN 0.396 nan 8.190 nan 0.000 0.428 233 L N 6.607 127.850 121.223 0.033 0.000 2.361 233 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 233 L C 0.429 177.309 176.870 0.016 0.000 1.113 233 L CA 0.386 55.240 54.840 0.024 0.000 0.849 233 L CB 0.242 42.316 42.059 0.025 0.000 1.155 233 L HN 0.530 nan 8.230 nan 0.000 0.452 234 K N 4.283 124.691 120.400 0.014 0.000 2.237 234 K HA 0.588 4.908 4.320 -0.000 0.000 0.270 234 K C -0.124 176.480 176.600 0.006 0.000 1.015 234 K CA -0.343 55.950 56.287 0.010 0.000 0.949 234 K CB 0.835 33.342 32.500 0.012 0.000 0.976 234 K HN 0.788 nan 8.250 nan 0.000 0.472 235 A N 1.384 124.206 122.820 0.002 0.000 2.271 235 A HA 0.088 4.408 4.320 -0.000 0.000 0.288 235 A C 0.871 178.459 177.584 0.008 0.000 1.094 235 A CA -0.422 51.614 52.037 -0.002 0.000 0.828 235 A CB 0.542 19.537 19.000 -0.009 0.000 1.091 235 A HN 0.899 nan 8.150 nan 0.000 0.493 236 N N -0.303 118.404 118.700 0.012 0.000 2.135 236 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 236 N C 0.739 176.262 175.510 0.022 0.000 1.027 236 N CA 1.476 54.540 53.050 0.023 0.000 0.849 236 N CB 0.045 38.555 38.487 0.039 0.000 1.002 236 N HN 0.585 nan 8.380 nan 0.000 0.425 237 R N 0.336 120.848 120.500 0.019 0.000 2.734 237 R HA 0.276 4.616 4.340 -0.000 0.000 0.268 237 R C -2.531 173.777 176.300 0.013 0.000 1.785 237 R CA -1.271 54.840 56.100 0.019 0.000 1.461 237 R CB 0.790 31.106 30.300 0.027 0.000 1.308 237 R HN 0.256 nan 8.270 nan 0.000 0.586 238 P HA 0.508 nan 4.420 nan 0.000 0.293 238 P C -0.610 176.694 177.300 0.007 0.000 1.304 238 P CA -0.473 62.630 63.100 0.005 0.000 0.767 238 P CB 1.412 33.115 31.700 0.004 0.000 1.247 239 V N 0.000 119.917 119.914 0.006 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.303 62.300 0.005 0.000 1.235 239 V CB 0.000 31.824 31.823 0.002 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556