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 2dxc_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 0.000 176.110 176.094 0.027 0.000 1.182 24 V CA 0.000 62.316 62.300 0.027 0.000 1.235 24 V CB 0.000 31.836 31.823 0.021 0.000 1.184 25 S N 0.760 116.490 115.700 0.050 0.000 2.693 25 S HA 0.457 4.847 4.470 -0.133 0.000 0.276 25 S C 0.522 175.118 174.600 -0.008 0.000 1.192 25 S CA 0.135 58.363 58.200 0.047 0.000 0.994 25 S CB 1.466 64.756 63.200 0.151 0.000 1.012 25 S HN 0.846 nan 8.310 nan 0.000 0.550 26 D N 0.237 120.559 120.400 -0.129 0.000 2.178 26 D HA -0.063 4.497 4.640 -0.133 0.000 0.201 26 D C 1.393 177.565 176.300 -0.214 0.000 0.980 26 D CA 1.262 55.126 54.000 -0.227 0.000 0.842 26 D CB -0.250 40.320 40.800 -0.383 0.000 0.948 26 D HN 0.581 nan 8.370 nan 0.000 0.472 27 F N 1.626 121.583 119.950 0.012 0.000 2.146 27 F HA -0.047 4.401 4.527 -0.133 0.000 0.298 27 F C 2.466 178.275 175.800 0.015 0.000 1.096 27 F CA 0.756 58.764 58.000 0.014 0.000 1.275 27 F CB -0.478 38.532 39.000 0.016 0.000 1.008 27 F HN -0.073 nan 8.300 nan 0.000 0.480 28 E N -0.004 120.311 120.200 0.191 0.000 2.106 28 E HA -0.160 4.110 4.350 -0.133 0.000 0.192 28 E C 2.306 178.946 176.600 0.067 0.000 0.984 28 E CA 0.864 57.332 56.400 0.114 0.000 0.806 28 E CB -0.113 29.641 29.700 0.089 0.000 0.750 28 E HN 0.237 nan 8.360 nan 0.000 0.458 29 I N 0.943 121.536 120.570 0.039 0.000 2.179 29 I HA -0.220 3.870 4.170 -0.133 0.000 0.242 29 I C 2.449 178.576 176.117 0.017 0.000 1.088 29 I CA 0.971 62.279 61.300 0.014 0.000 1.357 29 I CB -0.776 37.217 38.000 -0.012 0.000 1.051 29 I HN 0.195 nan 8.210 nan 0.000 0.409 30 L N 0.997 122.234 121.223 0.023 0.000 2.093 30 L HA -0.163 4.097 4.340 -0.133 0.000 0.208 30 L C 2.519 179.421 176.870 0.053 0.000 1.085 30 L CA 1.811 56.670 54.840 0.032 0.000 0.755 30 L CB -0.844 41.237 42.059 0.036 0.000 0.904 30 L HN 0.203 nan 8.230 nan 0.000 0.435 31 E N -0.535 119.712 120.200 0.079 0.000 2.077 31 E HA -0.235 4.035 4.350 -0.133 0.000 0.193 31 E C 2.043 178.671 176.600 0.047 0.000 0.989 31 E CA 1.446 57.893 56.400 0.079 0.000 0.800 31 E CB -0.102 29.654 29.700 0.094 0.000 0.746 31 E HN 0.411 nan 8.360 nan 0.000 0.452 32 M N 0.199 119.818 119.600 0.033 0.000 2.099 32 M HA -0.098 4.302 4.480 -0.133 0.000 0.262 32 M C 2.399 178.697 176.300 -0.003 0.000 1.067 32 M CA 1.383 56.689 55.300 0.009 0.000 1.124 32 M CB -1.204 31.401 32.600 0.009 0.000 1.353 32 M HN 0.141 nan 8.290 nan 0.000 0.410 33 A N -0.217 122.604 122.820 0.002 0.000 1.883 33 A HA -0.112 4.128 4.320 -0.133 0.000 0.217 33 A C 2.376 179.953 177.584 -0.012 0.000 1.186 33 A CA 1.939 53.972 52.037 -0.008 0.000 0.624 33 A CB -1.016 17.982 19.000 -0.004 0.000 0.822 33 A HN 0.307 nan 8.150 nan 0.000 0.444 34 V N -0.142 119.777 119.914 0.008 0.000 2.307 34 V HA -0.246 3.794 4.120 -0.133 0.000 0.245 34 V C 2.656 178.749 176.094 -0.002 0.000 1.045 34 V CA 2.346 64.654 62.300 0.014 0.000 1.024 34 V CB -0.815 31.039 31.823 0.052 0.000 0.651 34 V HN 0.689 nan 8.190 nan 0.000 0.449 35 R N 0.138 120.644 120.500 0.009 0.000 2.073 35 R HA -0.173 4.086 4.340 -0.133 0.000 0.234 35 R C 2.298 178.529 176.300 -0.116 0.000 1.134 35 R CA 1.892 57.984 56.100 -0.014 0.000 0.952 35 R CB -0.245 30.022 30.300 -0.056 0.000 0.850 35 R HN 0.609 nan 8.270 nan 0.000 0.433 36 E N 0.119 120.267 120.200 -0.087 0.000 2.051 36 E HA -0.205 4.065 4.350 -0.133 0.000 0.192 36 E C 1.977 178.502 176.600 -0.125 0.000 0.991 36 E CA 1.100 57.442 56.400 -0.097 0.000 0.799 36 E CB -0.088 29.576 29.700 -0.060 0.000 0.748 36 E HN 0.204 nan 8.360 nan 0.000 0.449 37 L N 0.935 122.094 121.223 -0.107 0.000 2.046 37 L HA -0.175 4.085 4.340 -0.133 0.000 0.208 37 L C 2.388 179.154 176.870 -0.173 0.000 1.077 37 L CA 1.842 56.617 54.840 -0.108 0.000 0.747 37 L CB -1.096 40.920 42.059 -0.070 0.000 0.896 37 L HN 0.060 nan 8.230 nan 0.000 0.432 38 A N -0.535 122.132 122.820 -0.255 0.000 1.877 38 A HA -0.196 4.044 4.320 -0.133 0.000 0.216 38 A C 2.326 179.570 177.584 -0.566 0.000 1.186 38 A CA 1.951 53.722 52.037 -0.443 0.000 0.620 38 A CB -0.734 17.854 19.000 -0.687 0.000 0.822 38 A HN 0.391 nan 8.150 nan 0.000 0.443 39 I N -0.700 119.533 120.570 -0.562 0.000 2.252 39 I HA -0.235 3.855 4.170 -0.133 0.000 0.245 39 I C 2.478 178.470 176.117 -0.209 0.000 1.102 39 I CA 1.496 62.562 61.300 -0.390 0.000 1.385 39 I CB -0.471 37.380 38.000 -0.250 0.000 1.064 39 I HN 0.409 nan 8.210 nan 0.000 0.414 40 E N 0.808 120.909 120.200 -0.166 0.000 2.118 40 E HA -0.207 4.063 4.350 -0.133 0.000 0.195 40 E C 1.702 178.245 176.600 -0.095 0.000 0.992 40 E CA 0.950 57.287 56.400 -0.105 0.000 0.804 40 E CB 0.086 29.736 29.700 -0.085 0.000 0.741 40 E HN 0.263 nan 8.360 nan 0.000 0.458 41 K N -0.608 119.723 120.400 -0.116 0.000 2.487 41 K HA 0.052 4.292 4.320 -0.133 0.000 0.192 41 K C 0.989 177.540 176.600 -0.082 0.000 1.027 41 K CA 0.726 56.960 56.287 -0.088 0.000 1.054 41 K CB 0.664 33.114 32.500 -0.085 0.000 0.824 41 K HN 0.279 nan 8.250 nan 0.000 0.510 42 G N 1.761 110.498 108.800 -0.105 0.000 2.160 42 G HA2 -0.271 3.609 3.960 -0.133 0.000 0.251 42 G HA3 -0.271 3.609 3.960 -0.133 0.000 0.251 42 G C 0.782 175.648 174.900 -0.057 0.000 1.008 42 G CA 0.436 45.493 45.100 -0.071 0.000 0.724 42 G HN 0.309 nan 8.290 nan 0.000 0.514 43 L N -1.638 119.515 121.223 -0.116 0.000 2.072 43 L HA 0.327 4.587 4.340 -0.133 0.000 0.205 43 L C 1.389 178.312 176.870 0.089 0.000 1.079 43 L CA 1.545 56.361 54.840 -0.040 0.000 0.752 43 L CB -0.316 41.695 42.059 -0.080 0.000 0.906 43 L HN 0.611 nan 8.230 nan 0.000 0.436 44 F N -2.576 117.385 119.950 0.019 0.000 2.713 44 F HA 0.599 5.047 4.527 -0.133 0.000 0.311 44 F C -0.392 175.429 175.800 0.035 0.000 1.141 44 F CA -1.633 56.387 58.000 0.033 0.000 0.939 44 F CB 0.688 39.712 39.000 0.040 0.000 1.325 44 F HN -0.183 nan 8.300 nan 0.000 0.453 45 S N 0.711 116.653 115.700 0.402 0.000 2.722 45 S HA 0.752 5.142 4.470 -0.133 0.000 0.292 45 S C 0.818 175.631 174.600 0.356 0.000 1.135 45 S CA -0.301 58.048 58.200 0.249 0.000 1.003 45 S CB 1.351 64.642 63.200 0.152 0.000 1.067 45 S HN 1.434 nan 8.310 nan 0.000 0.546 46 A N 0.368 123.311 122.820 0.206 0.000 1.972 46 A HA -0.069 4.171 4.320 -0.133 0.000 0.219 46 A C 2.036 179.742 177.584 0.204 0.000 1.169 46 A CA 1.960 54.116 52.037 0.199 0.000 0.635 46 A CB -1.178 17.884 19.000 0.103 0.000 0.810 46 A HN 0.937 nan 8.150 nan 0.000 0.446 47 E N 0.758 121.052 120.200 0.156 0.000 2.072 47 E HA -0.173 4.097 4.350 -0.133 0.000 0.191 47 E C 1.392 178.074 176.600 0.137 0.000 0.985 47 E CA 1.645 58.118 56.400 0.121 0.000 0.801 47 E CB -0.297 29.456 29.700 0.087 0.000 0.750 47 E HN 0.538 nan 8.360 nan 0.000 0.452 48 D N -0.766 119.737 120.400 0.171 0.000 2.104 48 D HA -0.195 4.365 4.640 -0.133 0.000 0.194 48 D C 1.873 178.247 176.300 0.123 0.000 0.994 48 D CA 1.583 55.670 54.000 0.145 0.000 0.830 48 D CB -0.596 40.301 40.800 0.162 0.000 0.959 48 D HN 0.373 nan 8.370 nan 0.000 0.452 49 H N 0.929 120.021 119.070 0.037 0.000 2.319 49 H HA 0.009 4.485 4.556 -0.133 0.000 0.299 49 H C 2.157 177.528 175.328 0.071 0.000 1.092 49 H CA 1.704 57.744 56.048 -0.013 0.000 1.302 49 H CB 0.209 30.009 29.762 0.063 0.000 1.373 49 H HN -0.029 nan 8.280 nan 0.000 0.497 50 R N -0.541 120.064 120.500 0.176 0.000 2.073 50 R HA -0.109 4.151 4.340 -0.133 0.000 0.234 50 R C 2.427 178.749 176.300 0.036 0.000 1.134 50 R CA 1.468 57.624 56.100 0.095 0.000 0.952 50 R CB -0.516 29.839 30.300 0.091 0.000 0.850 50 R HN 0.215 nan 8.270 nan 0.000 0.433 51 V N 0.283 120.224 119.914 0.045 0.000 2.392 51 V HA -0.266 3.774 4.120 -0.133 0.000 0.249 51 V C 2.004 178.077 176.094 -0.034 0.000 1.059 51 V CA 1.472 63.773 62.300 0.001 0.000 1.051 51 V CB -0.537 31.288 31.823 0.004 0.000 0.658 51 V HN 0.526 nan 8.190 nan 0.000 0.455 52 W N 0.991 122.225 121.300 -0.110 0.000 2.407 52 W HA -0.105 4.475 4.660 -0.133 0.000 0.305 52 W C 2.421 178.889 176.519 -0.084 0.000 1.196 52 W CA 1.627 58.906 57.345 -0.109 0.000 1.311 52 W CB -0.181 29.145 29.460 -0.223 0.000 1.135 52 W HN 0.242 nan 8.180 nan 0.000 0.514 53 K N -0.058 120.351 120.400 0.015 0.000 2.063 53 K HA -0.201 4.039 4.320 -0.133 0.000 0.208 53 K C 1.447 178.022 176.600 -0.042 0.000 1.048 53 K CA 1.852 58.124 56.287 -0.025 0.000 0.928 53 K CB -0.374 32.091 32.500 -0.057 0.000 0.713 53 K HN -0.030 nan 8.250 nan 0.000 0.442 54 D N 0.045 120.417 120.400 -0.047 0.000 2.117 54 D HA -0.182 4.378 4.640 -0.133 0.000 0.197 54 D C 1.768 178.039 176.300 -0.050 0.000 0.987 54 D CA 1.042 55.025 54.000 -0.029 0.000 0.829 54 D CB -0.344 40.440 40.800 -0.028 0.000 0.961 54 D HN 0.190 nan 8.370 nan 0.000 0.460 55 Y N 1.885 122.017 120.300 -0.280 0.000 2.128 55 Y HA -0.232 4.238 4.550 -0.133 0.000 0.284 55 Y C 2.176 177.877 175.900 -0.331 0.000 1.154 55 Y CA 1.135 59.002 58.100 -0.390 0.000 1.149 55 Y CB -0.533 37.504 38.460 -0.704 0.000 0.976 55 Y HN -0.202 nan 8.280 nan 0.000 0.505 56 V N 0.201 119.815 119.914 -0.499 0.000 2.343 56 V HA -0.322 3.718 4.120 -0.133 0.000 0.247 56 V C 2.280 178.204 176.094 -0.282 0.000 1.051 56 V CA 2.367 64.406 62.300 -0.436 0.000 1.036 56 V CB -1.081 30.658 31.823 -0.139 0.000 0.654 56 V HN 0.543 nan 8.190 nan 0.000 0.451 57 H N 1.235 120.159 119.070 -0.244 0.000 2.422 57 H HA -0.157 4.320 4.556 -0.133 0.000 0.298 57 H C 2.340 177.553 175.328 -0.193 0.000 1.098 57 H CA 2.081 58.025 56.048 -0.174 0.000 1.315 57 H CB -0.158 29.532 29.762 -0.120 0.000 1.382 57 H HN 0.600 nan 8.280 nan 0.000 0.523 58 T N -1.873 112.513 114.554 -0.280 0.000 3.067 58 T HA 0.080 4.350 4.350 -0.133 0.000 0.261 58 T C 0.934 175.432 174.700 -0.336 0.000 1.110 58 T CA -0.087 61.832 62.100 -0.302 0.000 1.113 58 T CB -0.313 68.424 68.868 -0.217 0.000 0.917 58 T HN 0.127 nan 8.240 nan 0.000 0.499 59 L N 1.653 122.630 121.223 -0.410 0.000 2.461 59 L HA 0.584 4.844 4.340 -0.133 0.000 0.272 59 L C 0.983 177.703 176.870 -0.250 0.000 1.197 59 L CA 0.072 54.691 54.840 -0.369 0.000 0.836 59 L CB 0.368 42.163 42.059 -0.440 0.000 1.105 59 L HN 0.490 nan 8.230 nan 0.000 0.477 60 G N 1.798 110.482 108.800 -0.194 0.000 2.506 60 G HA2 0.360 4.239 3.960 -0.133 0.000 0.292 60 G HA3 0.360 4.239 3.960 -0.133 0.000 0.292 60 G C -2.695 172.145 174.900 -0.100 0.000 1.425 60 G CA -0.407 44.613 45.100 -0.133 0.000 0.788 60 G HN 0.347 nan 8.290 nan 0.000 0.490 61 P HA 0.049 nan 4.420 nan 0.000 0.241 61 P C 1.887 179.157 177.300 -0.050 0.000 1.191 61 P CA 0.034 63.103 63.100 -0.051 0.000 0.771 61 P CB 0.463 32.148 31.700 -0.024 0.000 0.929 62 L N 1.683 122.873 121.223 -0.055 0.000 2.013 62 L HA -0.066 4.194 4.340 -0.133 0.000 0.212 62 L C -0.732 176.110 176.870 -0.046 0.000 1.073 62 L CA 2.735 57.546 54.840 -0.048 0.000 0.753 62 L CB -2.300 39.726 42.059 -0.055 0.000 0.890 62 L HN 0.003 nan 8.230 nan 0.000 0.432 63 P HA -0.150 nan 4.420 nan 0.000 0.215 63 P C 1.551 178.842 177.300 -0.016 0.000 1.153 63 P CA 2.087 65.168 63.100 -0.033 0.000 0.853 63 P CB -0.201 31.474 31.700 -0.042 0.000 0.788 64 A N -0.141 122.664 122.820 -0.024 0.000 1.930 64 A HA -0.058 4.182 4.320 -0.133 0.000 0.217 64 A C 2.312 179.862 177.584 -0.058 0.000 1.175 64 A CA 1.904 53.926 52.037 -0.024 0.000 0.627 64 A CB -1.578 17.400 19.000 -0.036 0.000 0.815 64 A HN 0.182 nan 8.150 nan 0.000 0.443 65 A N -0.079 122.704 122.820 -0.062 0.000 1.933 65 A HA -0.165 4.075 4.320 -0.133 0.000 0.218 65 A C 2.238 179.759 177.584 -0.105 0.000 1.175 65 A CA 1.513 53.499 52.037 -0.085 0.000 0.628 65 A CB -0.442 18.531 19.000 -0.045 0.000 0.814 65 A HN 0.550 nan 8.150 nan 0.000 0.444 66 R N -0.892 119.570 120.500 -0.062 0.000 2.115 66 R HA -0.002 4.258 4.340 -0.133 0.000 0.230 66 R C 2.207 178.481 176.300 -0.044 0.000 1.111 66 R CA 1.223 57.292 56.100 -0.052 0.000 0.976 66 R CB -0.509 29.770 30.300 -0.036 0.000 0.870 66 R HN 0.627 nan 8.270 nan 0.000 0.445 67 L N 0.800 122.017 121.223 -0.009 0.000 2.046 67 L HA -0.163 4.097 4.340 -0.133 0.000 0.208 67 L C 2.007 178.882 176.870 0.009 0.000 1.077 67 L CA 1.263 56.162 54.840 0.098 0.000 0.747 67 L CB -0.100 42.013 42.059 0.091 0.000 0.896 67 L HN -0.051 nan 8.230 nan 0.000 0.432 68 V N 0.423 120.216 119.914 -0.201 0.000 2.270 68 V HA -0.266 3.774 4.120 -0.133 0.000 0.245 68 V C 2.901 178.567 176.094 -0.715 0.000 1.043 68 V CA 1.689 63.681 62.300 -0.512 0.000 1.014 68 V CB -1.187 30.238 31.823 -0.663 0.000 0.645 68 V HN 0.608 nan 8.190 nan 0.000 0.447 69 A N -0.278 122.249 122.820 -0.488 0.000 1.883 69 A HA -0.285 3.955 4.320 -0.133 0.000 0.217 69 A C 2.304 179.895 177.584 0.012 0.000 1.186 69 A CA 2.239 54.163 52.037 -0.189 0.000 0.624 69 A CB -0.510 18.479 19.000 -0.017 0.000 0.822 69 A HN 0.542 nan 8.150 nan 0.000 0.444 70 K N -0.577 119.821 120.400 -0.002 0.000 2.057 70 K HA -0.083 4.157 4.320 -0.133 0.000 0.207 70 K C 2.317 179.043 176.600 0.209 0.000 1.049 70 K CA 1.118 57.426 56.287 0.035 0.000 0.931 70 K CB -0.328 32.074 32.500 -0.162 0.000 0.714 70 K HN 0.462 nan 8.250 nan 0.000 0.440 71 A N 0.770 123.750 122.820 0.267 0.000 1.933 71 A HA -0.166 4.074 4.320 -0.133 0.000 0.218 71 A C 1.626 179.375 177.584 0.275 0.000 1.175 71 A CA 1.092 53.284 52.037 0.258 0.000 0.628 71 A CB -0.705 18.319 19.000 0.040 0.000 0.814 71 A HN 0.388 nan 8.150 nan 0.000 0.444 72 W N -0.241 121.122 121.300 0.106 0.000 2.392 72 W HA 0.030 4.630 4.660 -0.101 0.000 0.279 72 W C 1.515 178.072 176.519 0.063 0.000 1.225 72 W CA 0.671 58.057 57.345 0.068 0.000 1.233 72 W CB -0.747 28.747 29.460 0.056 0.000 1.122 72 W HN 0.265 nan 8.180 nan 0.000 0.561 73 L N -0.707 120.693 121.223 0.294 0.000 2.693 73 L HA 0.165 4.425 4.340 -0.133 0.000 0.235 73 L C -0.050 176.903 176.870 0.138 0.000 1.127 73 L CA 0.318 55.269 54.840 0.184 0.000 0.914 73 L CB -0.001 42.151 42.059 0.154 0.000 1.193 73 L HN -0.331 nan 8.230 nan 0.000 0.502 74 D N -0.236 120.263 120.400 0.164 0.000 2.336 74 D HA 0.219 4.779 4.640 -0.133 0.000 0.248 74 D C -2.051 174.345 176.300 0.159 0.000 1.326 74 D CA -1.720 52.366 54.000 0.144 0.000 0.973 74 D CB 1.986 42.870 40.800 0.139 0.000 1.255 74 D HN -0.247 nan 8.370 nan 0.000 0.558 75 P HA -0.185 nan 4.420 nan 0.000 0.217 75 P C 1.178 178.529 177.300 0.085 0.000 1.151 75 P CA 0.934 64.089 63.100 0.092 0.000 0.849 75 P CB 0.408 32.148 31.700 0.066 0.000 0.787 76 E N -1.078 119.178 120.200 0.094 0.000 2.047 76 E HA -0.228 4.042 4.350 -0.133 0.000 0.191 76 E C 1.966 178.635 176.600 0.115 0.000 0.987 76 E CA 1.274 57.727 56.400 0.087 0.000 0.799 76 E CB -0.851 28.900 29.700 0.085 0.000 0.752 76 E HN 0.219 nan 8.360 nan 0.000 0.449 77 Y N 1.826 122.137 120.300 0.019 0.000 2.200 77 Y HA -0.127 4.342 4.550 -0.136 0.000 0.290 77 Y C 2.495 178.400 175.900 0.009 0.000 1.137 77 Y CA 2.183 60.290 58.100 0.011 0.000 1.163 77 Y CB -0.258 38.209 38.460 0.011 0.000 0.988 77 Y HN -0.001 nan 8.280 nan 0.000 0.518 78 K N 0.482 120.886 120.400 0.007 0.000 2.032 78 K HA -0.235 4.005 4.320 -0.133 0.000 0.209 78 K C 2.091 178.626 176.600 -0.109 0.000 1.048 78 K CA 1.991 58.236 56.287 -0.069 0.000 0.927 78 K CB -0.147 32.384 32.500 0.051 0.000 0.712 78 K HN 0.267 nan 8.250 nan 0.000 0.441 79 K N 0.378 120.747 120.400 -0.052 0.000 2.063 79 K HA -0.178 4.062 4.320 -0.133 0.000 0.208 79 K C 2.141 178.685 176.600 -0.093 0.000 1.048 79 K CA 1.336 57.593 56.287 -0.049 0.000 0.928 79 K CB -0.215 32.276 32.500 -0.014 0.000 0.713 79 K HN 0.123 nan 8.250 nan 0.000 0.442 80 L N 1.153 122.299 121.223 -0.130 0.000 2.017 80 L HA -0.200 4.060 4.340 -0.133 0.000 0.208 80 L C 2.144 178.874 176.870 -0.233 0.000 1.073 80 L CA 1.682 56.429 54.840 -0.156 0.000 0.745 80 L CB -0.548 41.429 42.059 -0.136 0.000 0.894 80 L HN 0.201 nan 8.230 nan 0.000 0.432 81 C N -0.252 118.821 119.300 -0.378 0.000 2.398 81 C HA -0.193 4.186 4.460 -0.133 0.000 0.276 81 C C 2.710 177.578 174.990 -0.202 0.000 1.222 81 C CA 1.207 60.016 59.018 -0.348 0.000 1.746 81 C CB -1.014 26.484 27.740 -0.404 0.000 2.039 81 C HN 0.592 nan 8.230 nan 0.000 0.470 82 I N 0.489 120.966 120.570 -0.155 0.000 2.315 82 I HA -0.145 3.944 4.170 -0.133 0.000 0.248 82 I C 2.587 178.653 176.117 -0.084 0.000 1.117 82 I CA 1.561 62.801 61.300 -0.100 0.000 1.404 82 I CB -0.411 37.551 38.000 -0.063 0.000 1.071 82 I HN 0.321 nan 8.210 nan 0.000 0.419 83 E N 0.559 120.707 120.200 -0.087 0.000 2.140 83 E HA -0.107 4.163 4.350 -0.133 0.000 0.191 83 E C 0.395 176.947 176.600 -0.081 0.000 0.973 83 E CA 0.837 57.196 56.400 -0.069 0.000 0.829 83 E CB 0.349 30.017 29.700 -0.054 0.000 0.781 83 E HN 0.162 nan 8.360 nan 0.000 0.466 84 D N -0.756 119.582 120.400 -0.103 0.000 2.429 84 D HA 0.221 4.781 4.640 -0.133 0.000 0.255 84 D C 0.817 177.031 176.300 -0.144 0.000 1.257 84 D CA 0.187 54.122 54.000 -0.109 0.000 0.890 84 D CB 0.472 41.225 40.800 -0.077 0.000 1.267 84 D HN 0.174 nan 8.370 nan 0.000 0.521 85 G N 0.781 109.472 108.800 -0.181 0.000 2.469 85 G HA2 -0.229 3.651 3.960 -0.133 0.000 0.220 85 G HA3 -0.229 3.651 3.960 -0.133 0.000 0.220 85 G C 1.552 176.304 174.900 -0.247 0.000 1.136 85 G CA 1.082 46.047 45.100 -0.225 0.000 0.759 85 G HN 0.419 nan 8.290 nan 0.000 0.562 86 V N 0.681 120.430 119.914 -0.274 0.000 2.343 86 V HA -0.149 3.891 4.120 -0.133 0.000 0.247 86 V C 2.645 178.701 176.094 -0.063 0.000 1.051 86 V CA 2.272 64.425 62.300 -0.245 0.000 1.036 86 V CB -0.299 31.409 31.823 -0.192 0.000 0.654 86 V HN 0.460 nan 8.190 nan 0.000 0.451 87 E N 0.906 121.076 120.200 -0.050 0.000 2.072 87 E HA -0.135 4.135 4.350 -0.133 0.000 0.191 87 E C 2.143 178.769 176.600 0.045 0.000 0.985 87 E CA 1.597 58.001 56.400 0.006 0.000 0.801 87 E CB -0.528 29.168 29.700 -0.007 0.000 0.750 87 E HN 0.482 nan 8.360 nan 0.000 0.452 88 A N -0.023 122.796 122.820 -0.002 0.000 1.933 88 A HA -0.179 4.061 4.320 -0.133 0.000 0.218 88 A C 2.441 180.133 177.584 0.180 0.000 1.175 88 A CA 1.919 53.984 52.037 0.047 0.000 0.628 88 A CB -1.053 17.802 19.000 -0.243 0.000 0.814 88 A HN 0.323 nan 8.150 nan 0.000 0.444 89 S N -0.437 115.334 115.700 0.118 0.000 2.400 89 S HA -0.196 4.194 4.470 -0.133 0.000 0.232 89 S C 1.938 176.651 174.600 0.188 0.000 1.025 89 S CA 1.815 60.135 58.200 0.201 0.000 0.993 89 S CB -0.344 63.055 63.200 0.333 0.000 0.808 89 S HN 0.639 nan 8.310 nan 0.000 0.478 90 K N 0.881 121.376 120.400 0.159 0.000 2.103 90 K HA -0.022 4.218 4.320 -0.133 0.000 0.207 90 K C 2.272 178.923 176.600 0.086 0.000 1.048 90 K CA 1.175 57.531 56.287 0.114 0.000 0.930 90 K CB -0.359 32.197 32.500 0.093 0.000 0.716 90 K HN 0.423 nan 8.250 nan 0.000 0.444 91 A N 1.216 124.102 122.820 0.110 0.000 2.125 91 A HA -0.096 4.144 4.320 -0.133 0.000 0.219 91 A C 1.931 179.513 177.584 -0.005 0.000 1.156 91 A CA 1.526 53.584 52.037 0.036 0.000 0.671 91 A CB -0.413 18.590 19.000 0.006 0.000 0.794 91 A HN 0.212 nan 8.150 nan 0.000 0.459 92 V N -4.774 115.167 119.914 0.045 0.000 3.121 92 V HA 0.606 4.646 4.120 -0.133 0.000 0.344 92 V C 1.121 177.220 176.094 0.009 0.000 1.390 92 V CA 0.377 62.686 62.300 0.016 0.000 1.177 92 V CB -0.796 31.049 31.823 0.037 0.000 1.163 92 V HN 1.309 nan 8.190 nan 0.000 0.484 93 G N 0.274 109.083 108.800 0.015 0.000 2.179 93 G HA2 -0.214 3.666 3.960 -0.133 0.000 0.260 93 G HA3 -0.214 3.666 3.960 -0.133 0.000 0.260 93 G C 0.074 174.973 174.900 -0.001 0.000 0.977 93 G CA 0.111 45.212 45.100 0.000 0.000 0.641 93 G HN 0.956 nan 8.290 nan 0.000 0.533 94 V N 1.838 121.767 119.914 0.025 0.000 2.313 94 V HA 0.449 4.489 4.120 -0.133 0.000 0.278 94 V C 0.041 176.181 176.094 0.076 0.000 1.017 94 V CA -1.130 61.167 62.300 -0.006 0.000 0.823 94 V CB 1.510 33.305 31.823 -0.047 0.000 1.010 94 V HN 0.372 nan 8.190 nan 0.000 0.443 95 N N 3.693 122.415 118.700 0.036 0.000 2.457 95 N HA 0.136 4.796 4.740 -0.133 0.000 0.250 95 N C 0.464 176.029 175.510 0.091 0.000 0.982 95 N CA -0.377 52.742 53.050 0.115 0.000 0.941 95 N CB 1.118 39.640 38.487 0.060 0.000 1.120 95 N HN 0.631 nan 8.380 nan 0.000 0.505 96 W N 2.886 124.189 121.300 0.005 0.000 2.387 96 W HA -0.093 4.486 4.660 -0.135 0.000 0.272 96 W C 1.885 178.411 176.519 0.012 0.000 1.224 96 W CA 0.350 57.703 57.345 0.013 0.000 1.210 96 W CB -0.134 29.338 29.460 0.020 0.000 1.125 96 W HN 0.405 nan 8.180 nan 0.000 0.572 97 V N -0.745 119.286 119.914 0.195 0.000 2.492 97 V HA -0.146 3.894 4.120 -0.133 0.000 0.241 97 V C 2.303 178.412 176.094 0.024 0.000 1.041 97 V CA 2.260 64.634 62.300 0.124 0.000 1.057 97 V CB -1.014 30.886 31.823 0.127 0.000 0.711 97 V HN 0.245 nan 8.190 nan 0.000 0.468 98 T N -3.743 110.813 114.554 0.003 0.000 3.037 98 T HA 0.016 4.286 4.350 -0.133 0.000 0.251 98 T C 1.867 176.495 174.700 -0.120 0.000 1.079 98 T CA 1.028 63.097 62.100 -0.051 0.000 1.067 98 T CB 0.191 69.047 68.868 -0.020 0.000 0.948 98 T HN 0.259 nan 8.240 nan 0.000 0.496 99 S N 2.611 118.233 115.700 -0.129 0.000 2.368 99 S HA 0.113 4.503 4.470 -0.133 0.000 0.224 99 S C -1.647 172.726 174.600 -0.378 0.000 1.029 99 S CA 0.246 58.343 58.200 -0.171 0.000 0.988 99 S CB -0.873 62.259 63.200 -0.112 0.000 0.838 99 S HN 0.479 nan 8.310 nan 0.000 0.462 100 P HA 0.173 nan 4.420 nan 0.000 0.271 100 P C -2.072 174.762 177.300 -0.777 0.000 1.218 100 P CA -1.251 61.257 63.100 -0.987 0.000 0.780 100 P CB 0.285 31.621 31.700 -0.607 0.000 0.901 101 P HA -0.227 nan 4.420 nan 0.000 0.217 101 P C 1.413 178.518 177.300 -0.324 0.000 1.148 101 P CA 1.856 64.641 63.100 -0.526 0.000 0.828 101 P CB -0.480 30.911 31.700 -0.515 0.000 0.783 102 T N -4.820 109.501 114.554 -0.389 0.000 2.788 102 T HA -0.179 4.091 4.350 -0.133 0.000 0.268 102 T C 1.128 175.541 174.700 -0.479 0.000 1.044 102 T CA 0.927 62.660 62.100 -0.611 0.000 1.139 102 T CB -0.700 67.274 68.868 -1.490 0.000 0.867 102 T HN 0.012 nan 8.240 nan 0.000 0.454 103 Q N -0.300 119.292 119.800 -0.346 0.000 2.466 103 Q HA -0.149 4.110 4.340 -0.133 0.000 0.248 103 Q C -0.030 175.995 176.000 0.042 0.000 0.791 103 Q CA 1.336 57.069 55.803 -0.117 0.000 1.225 103 Q CB -2.357 26.367 28.738 -0.023 0.000 1.418 103 Q HN 0.945 nan 8.270 nan 0.000 0.662 104 F N -2.791 117.170 119.950 0.018 0.000 2.697 104 F HA 0.584 5.031 4.527 -0.133 0.000 0.367 104 F C 0.765 176.607 175.800 0.069 0.000 1.300 104 F CA 0.114 58.142 58.000 0.046 0.000 1.121 104 F CB 0.318 39.346 39.000 0.048 0.000 1.188 104 F HN 0.229 nan 8.300 nan 0.000 0.511 105 G N 1.451 110.270 108.800 0.030 0.000 2.787 105 G HA2 0.093 3.973 3.960 -0.133 0.000 0.685 105 G HA3 0.093 3.973 3.960 -0.133 0.000 0.685 105 G C -0.197 174.686 174.900 -0.028 0.000 1.437 105 G CA -0.485 44.652 45.100 0.061 0.000 0.872 105 G HN 1.107 nan 8.290 nan 0.000 0.566 106 T N -0.191 114.372 114.554 0.015 0.000 2.926 106 T HA 0.505 4.775 4.350 -0.133 0.000 0.307 106 T C -0.845 173.869 174.700 0.023 0.000 1.059 106 T CA -0.313 61.851 62.100 0.106 0.000 1.122 106 T CB 1.535 70.518 68.868 0.191 0.000 0.972 106 T HN 0.329 nan 8.240 nan 0.000 0.545 107 P HA -0.007 nan 4.420 nan 0.000 0.218 107 P C 1.408 178.513 177.300 -0.325 0.000 1.149 107 P CA 0.769 63.841 63.100 -0.047 0.000 0.817 107 P CB 0.099 31.762 31.700 -0.061 0.000 0.785 108 S N -1.406 114.122 115.700 -0.286 0.000 2.503 108 S HA 0.022 4.412 4.470 -0.133 0.000 0.215 108 S C 1.120 175.489 174.600 -0.385 0.000 1.003 108 S CA 0.551 58.545 58.200 -0.343 0.000 0.910 108 S CB -0.227 62.902 63.200 -0.118 0.000 0.790 108 S HN 0.217 nan 8.310 nan 0.000 0.514 109 D N -0.164 120.092 120.400 -0.239 0.000 2.392 109 D HA 0.201 4.761 4.640 -0.133 0.000 0.206 109 D C -0.247 176.169 176.300 0.192 0.000 1.046 109 D CA 0.168 54.187 54.000 0.031 0.000 0.865 109 D CB 0.201 41.078 40.800 0.128 0.000 0.969 109 D HN 0.227 nan 8.370 nan 0.000 0.509 110 Y N -0.466 119.979 120.300 0.240 0.000 2.658 110 Y HA -0.340 4.129 4.550 -0.134 0.000 0.455 110 Y C 0.775 176.872 175.900 0.328 0.000 1.562 110 Y CA -0.656 57.581 58.100 0.228 0.000 1.748 110 Y CB -0.974 37.569 38.460 0.138 0.000 1.846 110 Y HN 0.063 nan 8.280 nan 0.000 0.407 111 C N 0.762 120.313 119.300 0.418 0.000 2.814 111 C HA 0.436 4.816 4.460 -0.133 0.000 0.242 111 C C 0.314 175.316 174.990 0.020 0.000 1.704 111 C CA -0.396 58.801 59.018 0.299 0.000 1.608 111 C CB -1.190 26.708 27.740 0.264 0.000 2.939 111 C HN 0.565 nan 8.230 nan 0.000 0.512 112 N N 1.640 120.273 118.700 -0.112 0.000 2.791 112 N HA 0.377 5.037 4.740 -0.133 0.000 0.265 112 N C -0.853 174.374 175.510 -0.472 0.000 1.580 112 N CA -0.237 52.659 53.050 -0.258 0.000 0.809 112 N CB 0.272 38.661 38.487 -0.165 0.000 1.178 112 N HN 0.422 nan 8.380 nan 0.000 0.499 113 L N 1.247 121.984 121.223 -0.811 0.000 2.367 113 L HA 0.504 4.764 4.340 -0.133 0.000 0.275 113 L C -0.345 176.220 176.870 -0.509 0.000 1.129 113 L CA 0.247 54.549 54.840 -0.897 0.000 0.839 113 L CB 0.363 41.546 42.059 -1.461 0.000 1.133 113 L HN 0.283 nan 8.230 nan 0.000 0.453 114 R N 3.795 124.070 120.500 -0.376 0.000 2.599 114 R HA 0.655 4.915 4.340 -0.133 0.000 0.295 114 R C -1.485 174.769 176.300 -0.078 0.000 0.963 114 R CA -0.987 55.001 56.100 -0.186 0.000 0.883 114 R CB 2.203 32.453 30.300 -0.084 0.000 1.171 114 R HN 0.496 nan 8.270 nan 0.000 0.450 115 V N 4.986 124.845 119.914 -0.092 0.000 2.398 115 V HA 0.366 4.406 4.120 -0.133 0.000 0.286 115 V C -0.082 175.940 176.094 -0.120 0.000 1.026 115 V CA -0.705 61.538 62.300 -0.095 0.000 0.868 115 V CB 1.569 33.314 31.823 -0.131 0.000 0.982 115 V HN 0.530 nan 8.190 nan 0.000 0.443 116 L N 4.749 125.854 121.223 -0.196 0.000 2.265 116 L HA 0.685 4.945 4.340 -0.133 0.000 0.289 116 L C 0.487 177.158 176.870 -0.332 0.000 1.033 116 L CA -0.404 54.153 54.840 -0.472 0.000 0.814 116 L CB 1.360 42.858 42.059 -0.936 0.000 1.203 116 L HN 0.713 nan 8.230 nan 0.000 0.423 117 A N 2.817 125.558 122.820 -0.133 0.000 2.269 117 A HA 0.403 4.643 4.320 -0.133 0.000 0.302 117 A C -0.314 177.411 177.584 0.234 0.000 1.266 117 A CA -0.660 51.412 52.037 0.057 0.000 0.894 117 A CB 0.116 19.147 19.000 0.051 0.000 1.147 117 A HN 0.622 nan 8.150 nan 0.000 0.537 118 D N 1.262 121.810 120.400 0.247 0.000 2.371 118 D HA 0.495 5.055 4.640 -0.133 0.000 0.242 118 D C 0.784 177.160 176.300 0.128 0.000 1.218 118 D CA 0.859 54.986 54.000 0.212 0.000 0.945 118 D CB 1.139 42.044 40.800 0.174 0.000 1.137 118 D HN 0.695 nan 8.370 nan 0.000 0.464 119 S N -1.318 114.421 115.700 0.065 0.000 2.719 119 S HA 0.481 4.871 4.470 -0.133 0.000 0.279 119 S C -2.525 172.081 174.600 0.009 0.000 1.182 119 S CA -0.942 57.281 58.200 0.038 0.000 0.824 119 S CB 1.418 64.637 63.200 0.032 0.000 1.173 119 S HN 0.024 nan 8.310 nan 0.000 0.492 120 P HA 0.065 nan 4.420 nan 0.000 0.228 120 P C 0.899 178.188 177.300 -0.018 0.000 1.151 120 P CA 1.473 64.565 63.100 -0.014 0.000 0.770 120 P CB -0.115 31.574 31.700 -0.018 0.000 0.786 121 T N -5.177 109.365 114.554 -0.020 0.000 3.145 121 T HA 0.413 4.683 4.350 -0.133 0.000 0.281 121 T C -0.111 174.559 174.700 -0.051 0.000 1.003 121 T CA -0.344 61.739 62.100 -0.030 0.000 0.901 121 T CB -0.245 68.608 68.868 -0.024 0.000 1.112 121 T HN -0.120 nan 8.240 nan 0.000 0.535 122 L N 0.529 121.715 121.223 -0.062 0.000 2.543 122 L HA 0.736 4.996 4.340 -0.133 0.000 0.265 122 L C -1.783 174.995 176.870 -0.154 0.000 0.945 122 L CA -0.565 54.194 54.840 -0.136 0.000 0.869 122 L CB 2.201 44.173 42.059 -0.144 0.000 1.294 122 L HN -0.054 nan 8.230 nan 0.000 0.405 123 K N 3.264 123.535 120.400 -0.215 0.000 2.507 123 K HA 0.467 4.707 4.320 -0.133 0.000 0.251 123 K C -1.479 175.001 176.600 -0.201 0.000 0.943 123 K CA -0.567 55.644 56.287 -0.127 0.000 0.794 123 K CB 1.102 33.580 32.500 -0.036 0.000 1.188 123 K HN 0.863 nan 8.250 nan 0.000 0.428 124 H N 0.092 119.160 119.070 -0.003 0.000 2.502 124 H HA 0.594 5.069 4.556 -0.135 0.000 0.338 124 H C -0.693 174.635 175.328 0.000 0.000 1.155 124 H CA -0.663 55.371 56.048 -0.023 0.000 1.237 124 H CB 2.134 31.865 29.762 -0.051 0.000 1.534 124 H HN 0.173 nan 8.280 nan 0.000 0.523 125 V N 2.813 122.806 119.914 0.132 0.000 2.851 125 V HA 0.466 4.506 4.120 -0.133 0.000 0.307 125 V C -1.330 174.837 176.094 0.121 0.000 1.129 125 V CA -0.593 61.780 62.300 0.122 0.000 0.932 125 V CB 1.947 33.830 31.823 0.100 0.000 1.024 125 V HN 0.576 nan 8.190 nan 0.000 0.426 126 V N 6.138 126.176 119.914 0.207 0.000 2.769 126 V HA 0.900 4.940 4.120 -0.133 0.000 0.312 126 V C -0.210 176.144 176.094 0.434 0.000 1.058 126 V CA -0.417 62.035 62.300 0.253 0.000 0.952 126 V CB 1.756 33.742 31.823 0.271 0.000 1.019 126 V HN 0.926 nan 8.190 nan 0.000 0.445 127 V N 2.440 122.547 119.914 0.322 0.000 3.264 127 V HA 0.561 4.601 4.120 -0.133 0.000 0.294 127 V C -1.686 174.498 176.094 0.150 0.000 1.429 127 V CA -0.495 61.914 62.300 0.181 0.000 1.053 127 V CB 2.291 34.056 31.823 -0.095 0.000 1.128 127 V HN 1.113 nan 8.190 nan 0.000 0.452 128 C N 3.628 122.939 119.300 0.020 0.000 2.437 128 C HA 0.524 4.904 4.460 -0.133 0.000 0.307 128 C C 1.761 176.761 174.990 0.017 0.000 1.093 128 C CA 0.373 59.447 59.018 0.094 0.000 1.463 128 C CB -0.339 27.511 27.740 0.183 0.000 1.926 128 C HN 1.183 nan 8.230 nan 0.000 0.420 129 T N 2.739 117.301 114.554 0.014 0.000 2.833 129 T HA -0.036 4.234 4.350 -0.133 0.000 0.269 129 T C 1.003 175.717 174.700 0.024 0.000 1.054 129 T CA 0.982 63.082 62.100 0.000 0.000 1.135 129 T CB -0.191 68.671 68.868 -0.009 0.000 0.869 129 T HN 0.668 nan 8.240 nan 0.000 0.466 135 P HA 0.184 nan 4.420 nan 0.000 0.226 135 P C 0.041 177.326 177.300 -0.025 0.000 1.783 135 P CA 0.297 63.471 63.100 0.123 0.000 0.980 135 P CB 0.017 31.789 31.700 0.120 0.000 1.967 136 R N 1.125 121.648 120.500 0.038 0.000 2.113 136 R HA -0.162 4.098 4.340 -0.133 0.000 0.244 136 R C -0.667 175.500 176.300 -0.221 0.000 1.142 136 R CA 1.965 58.058 56.100 -0.010 0.000 0.953 136 R CB -2.199 28.120 30.300 0.032 0.000 0.860 136 R HN 0.352 nan 8.270 nan 0.000 0.438 137 P HA -0.177 nan 4.420 nan 0.000 0.216 137 P C 1.217 178.223 177.300 -0.490 0.000 1.150 137 P CA 1.359 64.095 63.100 -0.606 0.000 0.843 137 P CB 0.060 31.026 31.700 -1.223 0.000 0.787 138 I N -2.811 117.534 120.570 -0.375 0.000 4.057 138 I HA 0.089 4.179 4.170 -0.133 0.000 0.334 138 I C 1.233 177.290 176.117 -0.100 0.000 1.308 138 I CA 0.235 61.455 61.300 -0.134 0.000 1.125 138 I CB 0.389 38.469 38.000 0.133 0.000 1.034 138 I HN -0.155 nan 8.210 nan 0.000 0.401 139 L N -0.045 121.099 121.223 -0.132 0.000 2.840 139 L HA 0.557 4.817 4.340 -0.133 0.000 0.249 139 L C 0.680 177.530 176.870 -0.034 0.000 1.119 139 L CA 0.908 55.678 54.840 -0.117 0.000 0.930 139 L CB 0.548 42.441 42.059 -0.278 0.000 1.295 139 L HN 0.243 nan 8.230 nan 0.000 0.534 140 G N -0.098 108.676 108.800 -0.044 0.000 2.548 140 G HA2 -0.170 3.710 3.960 -0.133 0.000 0.208 140 G HA3 -0.170 3.710 3.960 -0.133 0.000 0.208 140 G C -0.909 174.034 174.900 0.072 0.000 1.308 140 G CA -0.384 44.693 45.100 -0.040 0.000 0.924 140 G HN 0.254 nan 8.290 nan 0.000 0.540 141 Q N 0.145 119.914 119.800 -0.052 0.000 2.354 141 Q HA 0.504 4.764 4.340 -0.133 0.000 0.244 141 Q C 0.933 176.657 176.000 -0.460 0.000 0.969 141 Q CA 0.163 55.867 55.803 -0.166 0.000 0.885 141 Q CB 1.165 29.809 28.738 -0.157 0.000 1.241 141 Q HN 1.011 nan 8.270 nan 0.000 0.461 142 S N 1.478 116.664 115.700 -0.856 0.000 2.576 142 S HA 0.333 4.722 4.470 -0.133 0.000 0.276 142 S C -2.354 171.781 174.600 -0.775 0.000 1.339 142 S CA -1.282 56.071 58.200 -1.411 0.000 1.039 142 S CB 0.323 62.809 63.200 -1.190 0.000 0.902 142 S HN 0.299 nan 8.310 nan 0.000 0.516 143 P HA 0.261 nan 4.420 nan 0.000 0.272 143 P C 0.712 177.637 177.300 -0.624 0.000 1.223 143 P CA -0.357 62.292 63.100 -0.752 0.000 0.784 143 P CB 0.515 31.410 31.700 -1.342 0.000 0.923 144 E N 2.700 122.688 120.200 -0.353 0.000 2.085 144 E HA -0.193 4.077 4.350 -0.133 0.000 0.194 144 E C 1.414 177.957 176.600 -0.095 0.000 0.994 144 E CA 1.771 58.076 56.400 -0.158 0.000 0.801 144 E CB -0.558 29.129 29.700 -0.022 0.000 0.743 144 E HN 0.623 nan 8.360 nan 0.000 0.453 145 W N -0.417 120.886 121.300 0.004 0.000 2.425 145 W HA -0.165 4.414 4.660 -0.135 0.000 0.277 145 W C 1.658 178.140 176.519 -0.061 0.000 1.231 145 W CA 0.544 57.888 57.345 -0.001 0.000 1.248 145 W CB -1.290 28.181 29.460 0.018 0.000 1.117 145 W HN 0.134 nan 8.180 nan 0.000 0.568 146 Y N 3.039 122.918 120.300 -0.701 0.000 2.333 146 Y HA -0.108 4.362 4.550 -0.134 0.000 0.290 146 Y C 2.507 178.342 175.900 -0.109 0.000 1.144 146 Y CA 2.219 59.946 58.100 -0.622 0.000 1.228 146 Y CB -0.270 37.656 38.460 -0.890 0.000 0.985 146 Y HN -0.151 nan 8.280 nan 0.000 0.542 147 R N 0.075 120.555 120.500 -0.034 0.000 2.300 147 R HA 0.113 4.373 4.340 -0.133 0.000 0.199 147 R C 0.959 177.288 176.300 0.049 0.000 0.920 147 R CA 0.596 56.702 56.100 0.009 0.000 1.046 147 R CB -0.260 30.035 30.300 -0.009 0.000 0.984 147 R HN 0.259 nan 8.270 nan 0.000 0.493 148 S N 1.476 117.236 115.700 0.101 0.000 2.572 148 S HA 0.125 4.515 4.470 -0.133 0.000 0.279 148 S C -1.870 172.816 174.600 0.144 0.000 1.341 148 S CA -1.169 57.110 58.200 0.131 0.000 1.043 148 S CB 1.369 64.677 63.200 0.180 0.000 0.887 148 S HN -0.193 nan 8.310 nan 0.000 0.516 149 P HA -0.120 nan 4.420 nan 0.000 0.218 149 P C 1.582 178.956 177.300 0.122 0.000 1.148 149 P CA 0.872 64.030 63.100 0.097 0.000 0.822 149 P CB -0.038 31.708 31.700 0.075 0.000 0.784 150 N N -1.030 117.757 118.700 0.144 0.000 2.043 150 N HA -0.225 4.435 4.740 -0.133 0.000 0.193 150 N C 1.811 177.452 175.510 0.219 0.000 1.037 150 N CA 1.456 54.602 53.050 0.159 0.000 0.851 150 N CB -0.760 37.815 38.487 0.147 0.000 1.027 150 N HN 0.055 nan 8.380 nan 0.000 0.422 151 Y N 1.862 122.249 120.300 0.145 0.000 2.181 151 Y HA -0.046 4.424 4.550 -0.134 0.000 0.288 151 Y C 2.538 178.506 175.900 0.114 0.000 1.146 151 Y CA 1.560 59.770 58.100 0.183 0.000 1.164 151 Y CB -0.240 38.380 38.460 0.267 0.000 0.982 151 Y HN 0.040 nan 8.280 nan 0.000 0.515 152 R N -0.335 120.237 120.500 0.119 0.000 2.148 152 R HA -0.114 4.146 4.340 -0.133 0.000 0.227 152 R C 2.303 178.599 176.300 -0.006 0.000 1.103 152 R CA 1.380 57.479 56.100 -0.002 0.000 0.983 152 R CB -0.149 30.174 30.300 0.039 0.000 0.874 152 R HN 0.384 nan 8.270 nan 0.000 0.451 153 R N -0.084 120.450 120.500 0.056 0.000 2.080 153 R HA 0.022 4.282 4.340 -0.133 0.000 0.222 153 R C 2.260 178.637 176.300 0.129 0.000 1.107 153 R CA 0.994 57.147 56.100 0.088 0.000 0.980 153 R CB 0.049 30.429 30.300 0.133 0.000 0.879 153 R HN 0.124 nan 8.270 nan 0.000 0.439 154 R N 0.150 120.756 120.500 0.177 0.000 2.080 154 R HA 0.008 4.268 4.340 -0.133 0.000 0.222 154 R C 2.199 178.601 176.300 0.170 0.000 1.107 154 R CA 0.487 56.785 56.100 0.331 0.000 0.980 154 R CB -0.464 30.029 30.300 0.321 0.000 0.879 154 R HN 0.034 nan 8.270 nan 0.000 0.439 155 L N 1.587 122.779 121.223 -0.053 0.000 2.021 155 L HA -0.207 4.053 4.340 -0.133 0.000 0.215 155 L C 2.241 179.053 176.870 -0.096 0.000 1.074 155 L CA 1.733 56.493 54.840 -0.133 0.000 0.760 155 L CB -0.378 41.404 42.059 -0.461 0.000 0.889 155 L HN 0.138 nan 8.230 nan 0.000 0.433 156 V N -2.768 117.068 119.914 -0.130 0.000 2.759 156 V HA -0.185 3.855 4.120 -0.133 0.000 0.256 156 V C 2.520 178.492 176.094 -0.202 0.000 1.080 156 V CA 1.985 64.202 62.300 -0.137 0.000 1.101 156 V CB -0.953 30.795 31.823 -0.125 0.000 0.698 156 V HN 0.580 nan 8.190 nan 0.000 0.477 157 R N -1.420 118.895 120.500 -0.310 0.000 2.167 157 R HA 0.134 4.393 4.340 -0.133 0.000 0.201 157 R C 0.787 176.689 176.300 -0.663 0.000 1.024 157 R CA 0.367 56.078 56.100 -0.648 0.000 1.053 157 R CB 0.354 29.920 30.300 -1.223 0.000 0.987 157 R HN 0.615 nan 8.270 nan 0.000 0.493 158 W N 1.958 123.247 121.300 -0.018 0.000 1.602 158 W HA 0.314 4.893 4.660 -0.135 0.000 0.294 158 W C -2.184 174.336 176.519 0.002 0.000 0.838 158 W CA -1.758 55.584 57.345 -0.005 0.000 2.320 158 W CB 1.160 30.621 29.460 0.001 0.000 2.318 158 W HN 0.073 nan 8.180 nan 0.000 0.467 159 P HA -0.220 nan 4.420 nan 0.000 0.215 159 P C 1.644 179.015 177.300 0.119 0.000 1.153 159 P CA 1.657 64.813 63.100 0.094 0.000 0.853 159 P CB 0.403 32.120 31.700 0.029 0.000 0.788 160 R N 0.037 120.602 120.500 0.107 0.000 2.083 160 R HA -0.141 4.119 4.340 -0.133 0.000 0.237 160 R C 2.471 178.839 176.300 0.112 0.000 1.137 160 R CA 1.588 57.745 56.100 0.095 0.000 0.951 160 R CB -1.134 29.214 30.300 0.080 0.000 0.851 160 R HN 0.302 nan 8.270 nan 0.000 0.434 161 Q N 0.097 119.981 119.800 0.140 0.000 2.046 161 Q HA -0.052 4.208 4.340 -0.133 0.000 0.200 161 Q C 2.307 178.374 176.000 0.113 0.000 0.975 161 Q CA 1.099 56.966 55.803 0.106 0.000 0.836 161 Q CB -0.438 28.354 28.738 0.089 0.000 0.896 161 Q HN 0.072 nan 8.270 nan 0.000 0.428 162 V N 0.599 120.616 119.914 0.171 0.000 2.295 162 V HA -0.250 3.790 4.120 -0.133 0.000 0.246 162 V C 2.104 178.392 176.094 0.323 0.000 1.049 162 V CA 1.612 64.047 62.300 0.225 0.000 1.024 162 V CB -0.598 31.393 31.823 0.280 0.000 0.648 162 V HN 0.336 nan 8.190 nan 0.000 0.447 163 L N 0.041 121.429 121.223 0.275 0.000 2.083 163 L HA -0.155 4.105 4.340 -0.133 0.000 0.209 163 L C 2.725 179.727 176.870 0.220 0.000 1.083 163 L CA 1.452 56.457 54.840 0.274 0.000 0.752 163 L CB -0.819 41.330 42.059 0.149 0.000 0.899 163 L HN 0.370 nan 8.230 nan 0.000 0.433 164 A N 0.007 122.910 122.820 0.137 0.000 1.933 164 A HA -0.231 4.009 4.320 -0.133 0.000 0.218 164 A C 2.159 179.776 177.584 0.055 0.000 1.175 164 A CA 1.688 53.774 52.037 0.082 0.000 0.628 164 A CB -0.419 18.612 19.000 0.052 0.000 0.814 164 A HN 0.452 nan 8.150 nan 0.000 0.444 165 E N -1.349 118.870 120.200 0.032 0.000 2.110 165 E HA -0.164 4.106 4.350 -0.133 0.000 0.193 165 E C 1.342 177.854 176.600 -0.147 0.000 0.988 165 E CA 1.141 57.490 56.400 -0.086 0.000 0.804 165 E CB -0.240 29.365 29.700 -0.159 0.000 0.745 165 E HN 0.709 nan 8.360 nan 0.000 0.458 166 F N -0.455 119.466 119.950 -0.047 0.000 2.748 166 F HA 0.104 4.551 4.527 -0.134 0.000 0.299 166 F C 1.640 177.414 175.800 -0.043 0.000 1.154 166 F CA 0.978 58.931 58.000 -0.078 0.000 1.446 166 F CB 0.571 39.524 39.000 -0.078 0.000 1.112 166 F HN 0.100 nan 8.300 nan 0.000 0.584 167 G N 0.609 109.485 108.800 0.125 0.000 2.141 167 G HA2 -0.238 3.642 3.960 -0.133 0.000 0.231 167 G HA3 -0.238 3.642 3.960 -0.133 0.000 0.231 167 G C -0.371 174.580 174.900 0.085 0.000 0.984 167 G CA -0.010 45.139 45.100 0.080 0.000 0.660 167 G HN 0.235 nan 8.290 nan 0.000 0.525 168 L N 0.552 121.840 121.223 0.108 0.000 2.322 168 L HA 0.881 5.141 4.340 -0.133 0.000 0.281 168 L C -0.364 176.547 176.870 0.069 0.000 1.014 168 L CA -0.915 53.974 54.840 0.082 0.000 0.815 168 L CB 1.864 43.974 42.059 0.084 0.000 1.247 168 L HN 0.334 nan 8.230 nan 0.000 0.421 169 Q N 4.185 124.014 119.800 0.048 0.000 2.315 169 Q HA 0.680 4.940 4.340 -0.133 0.000 0.273 169 Q C -2.103 173.913 176.000 0.026 0.000 1.053 169 Q CA -0.643 55.183 55.803 0.038 0.000 0.817 169 Q CB 2.020 30.777 28.738 0.031 0.000 1.326 169 Q HN 0.775 nan 8.270 nan 0.000 0.423 170 L N 3.456 124.691 121.223 0.021 0.000 2.323 170 L HA 0.669 4.929 4.340 -0.133 0.000 0.265 170 L C -2.175 174.698 176.870 0.005 0.000 1.012 170 L CA -2.156 52.690 54.840 0.010 0.000 0.820 170 L CB 1.913 43.975 42.059 0.005 0.000 1.334 170 L HN 0.639 nan 8.230 nan 0.000 0.427 171 P HA 0.008 nan 4.420 nan 0.000 0.266 171 P C 0.396 177.694 177.300 -0.004 0.000 1.193 171 P CA -0.053 63.045 63.100 -0.003 0.000 0.770 171 P CB 0.621 32.316 31.700 -0.008 0.000 0.836 172 S N 1.185 116.884 115.700 -0.002 0.000 2.419 172 S HA -0.201 4.189 4.470 -0.133 0.000 0.233 172 S C 1.146 175.742 174.600 -0.007 0.000 1.016 172 S CA 1.259 59.459 58.200 -0.001 0.000 0.974 172 S CB -0.742 62.459 63.200 0.001 0.000 0.786 172 S HN 0.490 nan 8.310 nan 0.000 0.492 173 E N 1.294 121.488 120.200 -0.010 0.000 2.371 173 E HA 0.213 4.483 4.350 -0.133 0.000 0.194 173 E C 0.246 176.834 176.600 -0.020 0.000 1.012 173 E CA 0.016 56.407 56.400 -0.014 0.000 0.860 173 E CB -0.395 29.297 29.700 -0.013 0.000 0.811 173 E HN 0.350 nan 8.360 nan 0.000 0.502 174 V N 2.401 122.303 119.914 -0.021 0.000 2.637 174 V HA -0.056 3.984 4.120 -0.133 0.000 0.296 174 V C 0.448 176.518 176.094 -0.041 0.000 1.046 174 V CA -0.146 62.136 62.300 -0.030 0.000 1.066 174 V CB 1.075 32.881 31.823 -0.027 0.000 0.968 174 V HN 0.236 nan 8.190 nan 0.000 0.483 175 Q N 4.619 124.385 119.800 -0.058 0.000 2.307 175 Q HA 0.216 4.476 4.340 -0.133 0.000 0.261 175 Q C -0.850 175.087 176.000 -0.105 0.000 1.051 175 Q CA -0.559 55.200 55.803 -0.075 0.000 0.911 175 Q CB 0.545 29.232 28.738 -0.084 0.000 1.227 175 Q HN 0.542 nan 8.270 nan 0.000 0.418 176 I N 4.858 125.379 120.570 -0.081 0.000 2.342 176 I HA 0.272 4.362 4.170 -0.133 0.000 0.291 176 I C 0.173 176.228 176.117 -0.103 0.000 1.010 176 I CA 0.037 61.285 61.300 -0.086 0.000 1.308 176 I CB 1.165 39.142 38.000 -0.039 0.000 1.400 176 I HN 0.672 nan 8.210 nan 0.000 0.488 177 R N 6.003 126.412 120.500 -0.151 0.000 2.393 177 R HA 0.594 4.854 4.340 -0.133 0.000 0.315 177 R C -1.610 174.662 176.300 -0.048 0.000 0.952 177 R CA -0.481 55.550 56.100 -0.116 0.000 0.842 177 R CB 1.474 31.674 30.300 -0.167 0.000 1.163 177 R HN 0.383 nan 8.270 nan 0.000 0.450 178 V N 3.762 123.651 119.914 -0.042 0.000 2.465 178 V HA 0.517 4.557 4.120 -0.133 0.000 0.279 178 V C 0.107 176.166 176.094 -0.057 0.000 1.045 178 V CA -0.598 61.682 62.300 -0.034 0.000 0.938 178 V CB 1.329 33.125 31.823 -0.046 0.000 0.986 178 V HN 0.905 nan 8.190 nan 0.000 0.467 179 A N 3.405 126.171 122.820 -0.091 0.000 2.271 179 A HA 0.577 4.817 4.320 -0.133 0.000 0.317 179 A C -0.445 177.110 177.584 -0.048 0.000 1.245 179 A CA -0.458 51.454 52.037 -0.208 0.000 0.857 179 A CB 0.618 19.218 19.000 -0.665 0.000 1.175 179 A HN 0.751 nan 8.150 nan 0.000 0.512 180 D N 2.561 122.978 120.400 0.029 0.000 2.412 180 D HA 0.280 4.840 4.640 -0.133 0.000 0.224 180 D C -0.280 176.151 176.300 0.218 0.000 1.093 180 D CA 0.008 54.068 54.000 0.100 0.000 0.850 180 D CB 0.739 41.567 40.800 0.047 0.000 1.046 180 D HN 0.251 nan 8.370 nan 0.000 0.507 181 S N 4.059 119.944 115.700 0.308 0.000 3.517 181 S HA 0.012 4.402 4.470 -0.133 0.000 0.284 181 S C 1.379 176.094 174.600 0.191 0.000 1.260 181 S CA -0.682 57.711 58.200 0.322 0.000 0.975 181 S CB -0.273 63.133 63.200 0.343 0.000 1.540 181 S HN 0.540 nan 8.310 nan 0.000 0.506 182 N N 1.730 120.514 118.700 0.141 0.000 2.322 182 N HA -0.002 4.657 4.740 -0.133 0.000 0.181 182 N C 0.587 176.138 175.510 0.068 0.000 1.088 182 N CA 0.160 53.269 53.050 0.097 0.000 0.885 182 N CB 0.203 38.733 38.487 0.071 0.000 1.013 182 N HN 0.354 nan 8.380 nan 0.000 0.472 183 Q N 0.957 120.782 119.800 0.042 0.000 3.078 183 Q HA 0.341 4.601 4.340 -0.133 0.000 0.202 183 Q C 0.662 176.628 176.000 -0.056 0.000 1.165 183 Q CA -0.302 55.490 55.803 -0.019 0.000 0.377 183 Q CB 0.107 28.816 28.738 -0.048 0.000 5.614 183 Q HN 0.094 nan 8.270 nan 0.000 0.305 184 K N 0.446 120.740 120.400 -0.177 0.000 2.404 184 K HA 0.199 4.439 4.320 -0.133 0.000 0.194 184 K C 0.009 176.554 176.600 -0.093 0.000 1.023 184 K CA 0.165 56.291 56.287 -0.269 0.000 1.094 184 K CB 0.443 32.597 32.500 -0.576 0.000 0.841 184 K HN 0.270 nan 8.250 nan 0.000 0.523 185 T N 1.834 116.296 114.554 -0.154 0.000 2.889 185 T HA 0.262 4.532 4.350 -0.133 0.000 0.291 185 T C 0.007 174.477 174.700 -0.384 0.000 0.995 185 T CA -0.417 61.499 62.100 -0.306 0.000 1.092 185 T CB 0.928 69.537 68.868 -0.431 0.000 0.954 185 T HN -0.028 nan 8.240 nan 0.000 0.506 186 R N 1.691 121.925 120.500 -0.444 0.000 2.740 186 R HA 0.519 4.779 4.340 -0.133 0.000 0.282 186 R C -1.370 174.636 176.300 -0.491 0.000 0.969 186 R CA -0.663 55.251 56.100 -0.310 0.000 0.918 186 R CB 1.522 31.827 30.300 0.007 0.000 1.175 186 R HN 0.614 nan 8.270 nan 0.000 0.464 187 Y N 1.055 121.333 120.300 -0.037 0.000 2.562 187 Y HA 0.617 5.087 4.550 -0.134 0.000 0.343 187 Y C 0.325 176.166 175.900 -0.099 0.000 1.025 187 Y CA -1.294 56.757 58.100 -0.082 0.000 1.082 187 Y CB 1.550 39.977 38.460 -0.055 0.000 1.264 187 Y HN 0.480 nan 8.280 nan 0.000 0.478 188 I N -1.372 119.239 120.570 0.067 0.000 2.686 188 I HA 0.729 4.819 4.170 -0.133 0.000 0.295 188 I C -1.540 174.562 176.117 -0.024 0.000 1.114 188 I CA -1.074 60.218 61.300 -0.014 0.000 1.038 188 I CB 1.644 39.620 38.000 -0.039 0.000 1.238 188 I HN 0.255 nan 8.210 nan 0.000 0.420 189 V N 5.840 125.740 119.914 -0.023 0.000 2.439 189 V HA 0.403 4.443 4.120 -0.133 0.000 0.282 189 V C 0.259 176.343 176.094 -0.017 0.000 1.039 189 V CA -0.454 61.832 62.300 -0.023 0.000 0.913 189 V CB 1.475 33.322 31.823 0.040 0.000 0.983 189 V HN 0.893 nan 8.190 nan 0.000 0.460 190 M N 9.018 128.608 119.600 -0.017 0.000 2.289 190 M HA 0.386 4.786 4.480 -0.133 0.000 0.354 190 M C -2.469 173.910 176.300 0.132 0.000 1.210 190 M CA -1.822 53.475 55.300 -0.004 0.000 1.174 190 M CB 1.269 33.849 32.600 -0.034 0.000 1.297 190 M HN 0.403 nan 8.290 nan 0.000 0.423 191 P HA 0.101 nan 4.420 nan 0.000 0.272 191 P C -0.435 177.135 177.300 0.450 0.000 1.240 191 P CA -0.275 62.993 63.100 0.280 0.000 0.791 191 P CB 0.604 32.460 31.700 0.261 0.000 0.978 192 V N -0.693 119.377 119.914 0.260 0.000 2.924 192 V HA 0.259 4.299 4.120 -0.133 0.000 0.305 192 V C 0.765 176.796 176.094 -0.104 0.000 1.073 192 V CA -0.720 61.657 62.300 0.129 0.000 1.098 192 V CB -0.184 31.644 31.823 0.008 0.000 1.000 192 V HN 0.524 nan 8.190 nan 0.000 0.484 193 R N 5.081 125.180 120.500 -0.670 0.000 2.449 193 R HA 0.330 4.590 4.340 -0.133 0.000 0.296 193 R C -2.121 173.787 176.300 -0.653 0.000 1.047 193 R CA -1.168 54.119 56.100 -1.356 0.000 1.018 193 R CB 0.553 29.920 30.300 -1.556 0.000 0.962 193 R HN 0.825 nan 8.270 nan 0.000 0.428 194 P HA 0.097 nan 4.420 nan 0.000 0.276 194 P C -0.906 176.180 177.300 -0.357 0.000 1.252 194 P CA -0.348 62.554 63.100 -0.329 0.000 0.802 194 P CB 0.784 32.347 31.700 -0.228 0.000 1.035 195 E N -0.151 119.896 120.200 -0.255 0.000 2.409 195 E HA 0.253 4.523 4.350 -0.133 0.000 0.257 195 E C 1.154 177.583 176.600 -0.285 0.000 1.150 195 E CA 0.480 56.738 56.400 -0.236 0.000 0.942 195 E CB -0.216 29.393 29.700 -0.152 0.000 0.979 195 E HN 0.844 nan 8.360 nan 0.000 0.447 196 G N 0.914 109.554 108.800 -0.268 0.000 2.147 196 G HA2 -0.282 3.598 3.960 -0.133 0.000 0.244 196 G HA3 -0.282 3.598 3.960 -0.133 0.000 0.244 196 G C 0.582 175.140 174.900 -0.570 0.000 1.005 196 G CA 0.836 45.772 45.100 -0.273 0.000 0.713 196 G HN 0.578 nan 8.290 nan 0.000 0.515 197 T N -2.899 111.194 114.554 -0.767 0.000 3.170 197 T HA 0.341 4.611 4.350 -0.133 0.000 0.288 197 T C 0.096 174.379 174.700 -0.696 0.000 0.992 197 T CA 0.209 61.424 62.100 -1.474 0.000 0.909 197 T CB 0.777 68.820 68.868 -1.376 0.000 1.133 197 T HN 0.153 nan 8.240 nan 0.000 0.530 198 D N 2.223 122.434 120.400 -0.315 0.000 2.493 198 D HA 0.357 4.917 4.640 -0.133 0.000 0.240 198 D C 1.557 177.905 176.300 0.080 0.000 1.142 198 D CA 1.962 55.906 54.000 -0.094 0.000 0.872 198 D CB 0.748 41.512 40.800 -0.060 0.000 1.173 198 D HN 0.577 nan 8.370 nan 0.000 0.467 199 G N 2.014 110.882 108.800 0.113 0.000 2.179 199 G HA2 -0.274 3.606 3.960 -0.133 0.000 0.260 199 G HA3 -0.274 3.606 3.960 -0.133 0.000 0.260 199 G C 0.044 175.120 174.900 0.293 0.000 0.977 199 G CA -0.147 45.058 45.100 0.174 0.000 0.641 199 G HN 0.416 nan 8.290 nan 0.000 0.533 200 W N 1.981 123.293 121.300 0.021 0.000 2.137 200 W HA 0.526 5.171 4.660 -0.025 0.000 0.344 200 W C 1.451 177.998 176.519 0.048 0.000 1.286 200 W CA 0.378 57.744 57.345 0.035 0.000 1.240 200 W CB 0.217 29.705 29.460 0.046 0.000 1.141 200 W HN 0.429 nan 8.180 nan 0.000 0.579 201 T N -1.699 112.967 114.554 0.187 0.000 2.847 201 T HA 0.136 4.406 4.350 -0.133 0.000 0.279 201 T C 1.022 175.817 174.700 0.159 0.000 0.984 201 T CA -0.434 61.737 62.100 0.119 0.000 0.988 201 T CB 1.314 70.200 68.868 0.030 0.000 1.040 201 T HN 0.621 nan 8.240 nan 0.000 0.528 202 E N 0.320 120.590 120.200 0.115 0.000 2.085 202 E HA -0.237 4.033 4.350 -0.133 0.000 0.194 202 E C 1.335 177.995 176.600 0.100 0.000 0.994 202 E CA 1.692 58.161 56.400 0.116 0.000 0.801 202 E CB -0.147 29.587 29.700 0.056 0.000 0.743 202 E HN 0.687 nan 8.360 nan 0.000 0.453 203 D N 0.319 120.750 120.400 0.052 0.000 2.097 203 D HA -0.179 4.381 4.640 -0.133 0.000 0.195 203 D C 2.081 178.402 176.300 0.035 0.000 0.989 203 D CA 1.122 55.136 54.000 0.024 0.000 0.827 203 D CB -0.193 40.599 40.800 -0.014 0.000 0.966 203 D HN 0.393 nan 8.370 nan 0.000 0.456 204 Q N 0.235 120.042 119.800 0.012 0.000 2.084 204 Q HA -0.092 4.168 4.340 -0.133 0.000 0.202 204 Q C 2.574 178.740 176.000 0.276 0.000 0.978 204 Q CA 0.790 56.551 55.803 -0.070 0.000 0.844 204 Q CB -0.072 28.434 28.738 -0.388 0.000 0.898 204 Q HN 0.312 nan 8.270 nan 0.000 0.426 205 L N -0.021 121.468 121.223 0.444 0.000 2.072 205 L HA -0.117 4.143 4.340 -0.133 0.000 0.205 205 L C 2.488 179.585 176.870 0.378 0.000 1.079 205 L CA 0.854 56.047 54.840 0.587 0.000 0.752 205 L CB -0.524 41.902 42.059 0.611 0.000 0.906 205 L HN 0.193 nan 8.230 nan 0.000 0.436 206 A N -0.295 122.641 122.820 0.192 0.000 1.969 206 A HA -0.244 3.996 4.320 -0.133 0.000 0.218 206 A C 2.232 179.870 177.584 0.089 0.000 1.169 206 A CA 1.639 53.719 52.037 0.073 0.000 0.635 206 A CB -0.475 18.539 19.000 0.023 0.000 0.810 206 A HN 0.478 nan 8.150 nan 0.000 0.445 207 E N 0.264 120.534 120.200 0.117 0.000 2.204 207 E HA -0.163 4.107 4.350 -0.133 0.000 0.195 207 E C 1.621 178.302 176.600 0.135 0.000 0.990 207 E CA 1.415 57.871 56.400 0.095 0.000 0.821 207 E CB -0.251 29.484 29.700 0.060 0.000 0.750 207 E HN 0.834 nan 8.360 nan 0.000 0.477 208 I N -2.153 118.548 120.570 0.219 0.000 3.883 208 I HA 0.151 4.241 4.170 -0.133 0.000 0.326 208 I C -0.026 176.205 176.117 0.190 0.000 1.283 208 I CA -0.296 61.138 61.300 0.224 0.000 1.161 208 I CB 0.885 39.070 38.000 0.308 0.000 1.012 208 I HN -0.223 nan 8.210 nan 0.000 0.421 209 V N 3.801 123.802 119.914 0.144 0.000 2.258 209 V HA 0.154 4.194 4.120 -0.133 0.000 0.258 209 V C 0.980 177.107 176.094 0.055 0.000 1.121 209 V CA -0.065 62.285 62.300 0.084 0.000 0.942 209 V CB -0.262 31.541 31.823 -0.034 0.000 1.170 209 V HN 0.549 nan 8.190 nan 0.000 0.487 210 T N 1.168 115.768 114.554 0.076 0.000 2.754 210 T HA 0.192 4.462 4.350 -0.133 0.000 0.286 210 T C 1.347 176.082 174.700 0.058 0.000 0.997 210 T CA -0.314 61.826 62.100 0.066 0.000 0.982 210 T CB 1.102 70.020 68.868 0.084 0.000 1.027 210 T HN 0.486 nan 8.240 nan 0.000 0.529 211 R N 0.265 120.802 120.500 0.063 0.000 2.091 211 R HA -0.161 4.099 4.340 -0.133 0.000 0.238 211 R C 1.437 177.797 176.300 0.100 0.000 1.136 211 R CA 2.178 58.319 56.100 0.068 0.000 0.959 211 R CB -0.731 29.620 30.300 0.085 0.000 0.856 211 R HN 0.721 nan 8.270 nan 0.000 0.437 212 D N 0.060 120.542 120.400 0.136 0.000 2.178 212 D HA -0.140 4.420 4.640 -0.133 0.000 0.201 212 D C 1.893 178.253 176.300 0.101 0.000 0.980 212 D CA 1.185 55.278 54.000 0.155 0.000 0.842 212 D CB -0.391 40.497 40.800 0.147 0.000 0.948 212 D HN 0.328 nan 8.370 nan 0.000 0.472 213 C N 0.053 119.404 119.300 0.086 0.000 2.450 213 C HA 0.020 4.400 4.460 -0.133 0.000 0.279 213 C C 2.698 177.726 174.990 0.064 0.000 1.335 213 C CA 0.059 59.125 59.018 0.081 0.000 1.749 213 C CB -0.980 26.817 27.740 0.094 0.000 1.963 213 C HN 0.338 nan 8.230 nan 0.000 0.501 214 L N 0.038 121.285 121.223 0.041 0.000 2.395 214 L HA 0.028 4.288 4.340 -0.133 0.000 0.218 214 L C 2.131 179.007 176.870 0.010 0.000 1.130 214 L CA 1.045 55.887 54.840 0.003 0.000 0.826 214 L CB -0.308 41.729 42.059 -0.036 0.000 0.941 214 L HN 0.366 nan 8.230 nan 0.000 0.451 215 I N -1.066 119.540 120.570 0.060 0.000 2.731 215 I HA 0.070 4.160 4.170 -0.133 0.000 0.260 215 I C 1.634 177.841 176.117 0.150 0.000 1.138 215 I CA 0.939 62.311 61.300 0.119 0.000 1.461 215 I CB 0.086 38.214 38.000 0.214 0.000 1.128 215 I HN 0.363 nan 8.210 nan 0.000 0.438 216 G N 0.677 109.543 108.800 0.109 0.000 2.192 216 G HA2 -0.222 3.658 3.960 -0.133 0.000 0.193 216 G HA3 -0.222 3.658 3.960 -0.133 0.000 0.193 216 G C 0.867 175.789 174.900 0.037 0.000 0.999 216 G CA 0.232 45.387 45.100 0.092 0.000 0.659 216 G HN 0.255 nan 8.290 nan 0.000 0.503 217 V N -2.354 117.536 119.914 -0.041 0.000 3.623 217 V HA 0.755 4.795 4.120 -0.133 0.000 0.271 217 V C 0.871 176.886 176.094 -0.131 0.000 1.248 217 V CA 1.206 63.343 62.300 -0.272 0.000 1.156 217 V CB -0.091 31.161 31.823 -0.953 0.000 0.870 217 V HN 1.950 nan 8.190 nan 0.000 0.453 218 A N 0.099 122.911 122.820 -0.013 0.000 2.609 218 A HA 0.844 5.084 4.320 -0.133 0.000 0.291 218 A C -0.764 176.860 177.584 0.066 0.000 1.096 218 A CA -0.022 52.040 52.037 0.042 0.000 0.684 218 A CB 1.996 21.032 19.000 0.060 0.000 1.282 218 A HN 1.240 nan 8.150 nan 0.000 0.412 219 V N -1.203 118.755 119.914 0.075 0.000 2.815 219 V HA 0.866 4.906 4.120 -0.133 0.000 0.314 219 V C -2.701 173.454 176.094 0.102 0.000 1.064 219 V CA -2.380 59.974 62.300 0.091 0.000 0.952 219 V CB 1.548 33.414 31.823 0.071 0.000 1.020 219 V HN 0.793 nan 8.190 nan 0.000 0.439 220 P HA 0.328 nan 4.420 nan 0.000 0.271 220 P C -1.065 176.292 177.300 0.094 0.000 1.216 220 P CA -0.040 63.156 63.100 0.160 0.000 0.776 220 P CB 0.632 32.510 31.700 0.296 0.000 0.881 221 K N 3.476 123.933 120.400 0.094 0.000 2.513 221 K HA 0.419 4.658 4.320 -0.133 0.000 0.251 221 K C -2.777 173.878 176.600 0.092 0.000 0.939 221 K CA -2.233 54.086 56.287 0.055 0.000 0.793 221 K CB 2.048 34.580 32.500 0.053 0.000 1.241 221 K HN 0.218 nan 8.250 nan 0.000 0.431 222 P HA -0.053 nan 4.420 nan 0.000 0.264 222 P C 0.706 178.130 177.300 0.207 0.000 1.183 222 P CA 1.097 64.313 63.100 0.194 0.000 0.763 222 P CB 0.555 32.294 31.700 0.064 0.000 0.807 223 G N 2.744 111.698 108.800 0.257 0.000 2.241 223 G HA2 -0.192 3.688 3.960 -0.133 0.000 0.244 223 G HA3 -0.192 3.688 3.960 -0.133 0.000 0.244 223 G C 0.044 175.013 174.900 0.116 0.000 0.998 223 G CA -0.450 44.744 45.100 0.155 0.000 0.621 223 G HN 0.478 nan 8.290 nan 0.000 0.519 224 I N 2.874 123.519 120.570 0.124 0.000 2.307 224 I HA 0.427 4.517 4.170 -0.133 0.000 0.289 224 I C 1.322 177.505 176.117 0.109 0.000 1.021 224 I CA 0.619 61.979 61.300 0.100 0.000 1.224 224 I CB 0.685 38.740 38.000 0.091 0.000 1.376 224 I HN 0.287 nan 8.210 nan 0.000 0.470 225 T N 2.277 116.883 114.554 0.087 0.000 3.132 225 T HA 0.387 4.657 4.350 -0.133 0.000 0.274 225 T C 0.168 174.906 174.700 0.064 0.000 1.011 225 T CA -0.263 61.885 62.100 0.080 0.000 0.899 225 T CB -0.287 68.618 68.868 0.062 0.000 1.089 225 T HN 0.356 nan 8.240 nan 0.000 0.543 226 V N -2.073 117.881 119.914 0.066 0.000 3.049 226 V HA 0.628 4.668 4.120 -0.133 0.000 0.309 226 V C -1.021 175.117 176.094 0.074 0.000 1.148 226 V CA -1.622 60.714 62.300 0.061 0.000 0.990 226 V CB 1.536 33.389 31.823 0.050 0.000 1.039 226 V HN 0.096 nan 8.190 nan 0.000 0.430 227 N N 1.439 120.189 118.700 0.083 0.000 2.374 227 N HA 0.330 4.990 4.740 -0.133 0.000 0.241 227 N C 0.456 176.021 175.510 0.092 0.000 1.262 227 N CA 0.644 53.756 53.050 0.104 0.000 0.880 227 N CB 1.021 39.590 38.487 0.138 0.000 1.105 227 N HN 1.280 nan 8.380 nan 0.000 0.438 228 A N 1.244 124.121 122.820 0.095 0.000 2.540 228 A HA -0.024 4.216 4.320 -0.133 0.000 0.239 228 A C 0.727 178.350 177.584 0.066 0.000 1.061 228 A CA -0.036 52.045 52.037 0.073 0.000 0.758 228 A CB -0.010 19.035 19.000 0.074 0.000 0.991 228 A HN 0.645 nan 8.150 nan 0.000 0.502 229 K N 1.943 122.371 120.400 0.047 0.000 2.412 229 K HA 0.250 4.490 4.320 -0.133 0.000 0.281 229 K C 0.178 176.792 176.600 0.024 0.000 1.027 229 K CA 0.069 56.380 56.287 0.039 0.000 0.989 229 K CB 0.246 32.763 32.500 0.029 0.000 0.935 229 K HN 0.867 nan 8.250 nan 0.000 0.475 230 R N 2.900 123.418 120.500 0.030 0.000 2.799 230 R HA 0.494 4.754 4.340 -0.133 0.000 0.270 230 R C -2.764 173.549 176.300 0.022 0.000 1.010 230 R CA -1.994 54.110 56.100 0.006 0.000 0.916 230 R CB -0.072 30.217 30.300 -0.017 0.000 1.228 230 R HN 0.366 nan 8.270 nan 0.000 0.469 231 P HA 0.021 nan 4.420 nan 0.000 0.265 231 P C -1.049 176.275 177.300 0.041 0.000 1.187 231 P CA -0.305 62.807 63.100 0.019 0.000 0.766 231 P CB 0.517 32.221 31.700 0.007 0.000 0.820 232 V N 4.168 124.104 119.914 0.036 0.000 2.376 232 V HA 0.170 4.210 4.120 -0.133 0.000 0.287 232 V C -0.151 175.961 176.094 0.031 0.000 1.015 232 V CA -0.791 61.534 62.300 0.041 0.000 0.834 232 V CB 1.380 33.225 31.823 0.037 0.000 1.001 232 V HN 0.393 nan 8.190 nan 0.000 0.428 233 L N 6.585 127.828 121.223 0.033 0.000 2.361 233 L HA 0.381 4.641 4.340 -0.133 0.000 0.278 233 L C 0.412 177.292 176.870 0.017 0.000 1.113 233 L CA 0.357 55.212 54.840 0.024 0.000 0.849 233 L CB 0.299 42.373 42.059 0.025 0.000 1.155 233 L HN 0.534 nan 8.230 nan 0.000 0.452 234 K N 4.341 124.750 120.400 0.015 0.000 2.185 234 K HA 0.592 4.831 4.320 -0.133 0.000 0.271 234 K C -0.143 176.462 176.600 0.009 0.000 1.013 234 K CA -0.417 55.877 56.287 0.012 0.000 0.943 234 K CB 0.874 33.382 32.500 0.013 0.000 0.998 234 K HN 0.786 nan 8.250 nan 0.000 0.468 235 A N 1.380 124.203 122.820 0.006 0.000 2.287 235 A HA 0.060 4.300 4.320 -0.133 0.000 0.273 235 A C 0.900 178.490 177.584 0.011 0.000 1.091 235 A CA -0.345 51.693 52.037 0.003 0.000 0.817 235 A CB 0.433 19.432 19.000 -0.002 0.000 1.069 235 A HN 0.917 nan 8.150 nan 0.000 0.492 236 N N -0.247 118.462 118.700 0.015 0.000 2.171 236 N HA -0.073 4.586 4.740 -0.133 0.000 0.184 236 N C 0.739 176.263 175.510 0.023 0.000 1.021 236 N CA 1.419 54.484 53.050 0.025 0.000 0.854 236 N CB 0.058 38.568 38.487 0.039 0.000 0.994 236 N HN 0.590 nan 8.380 nan 0.000 0.426 237 R N 0.336 120.849 120.500 0.022 0.000 2.734 237 R HA 0.283 4.543 4.340 -0.133 0.000 0.268 237 R C -2.508 173.802 176.300 0.015 0.000 1.785 237 R CA -1.253 54.860 56.100 0.021 0.000 1.461 237 R CB 0.796 31.113 30.300 0.028 0.000 1.308 237 R HN 0.285 nan 8.270 nan 0.000 0.586 238 P HA 0.552 nan 4.420 nan 0.000 0.317 238 P C -0.562 176.742 177.300 0.008 0.000 1.307 238 P CA -0.514 62.590 63.100 0.008 0.000 0.749 238 P CB 1.264 32.969 31.700 0.007 0.000 1.377 239 V N 0.000 119.918 119.914 0.006 0.000 2.409 239 V HA 0.000 4.040 4.120 -0.133 0.000 0.244 239 V CA 0.000 62.302 62.300 0.003 0.000 1.235 239 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556