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 2dxb_1_R 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 0.000 176.111 176.094 0.028 0.000 1.182 24 V CA 0.000 62.317 62.300 0.029 0.000 1.235 24 V CB 0.000 31.837 31.823 0.023 0.000 1.184 25 S N 1.128 116.859 115.700 0.052 0.000 2.655 25 S HA 0.428 4.898 4.470 -0.000 0.000 0.265 25 S C 0.537 175.130 174.600 -0.011 0.000 1.240 25 S CA 0.175 58.402 58.200 0.045 0.000 0.986 25 S CB 1.276 64.566 63.200 0.150 0.000 0.985 25 S HN 0.846 nan 8.310 nan 0.000 0.562 26 D N 0.022 120.341 120.400 -0.135 0.000 2.219 26 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 26 D C 1.330 177.506 176.300 -0.207 0.000 0.970 26 D CA 1.109 54.977 54.000 -0.220 0.000 0.851 26 D CB -0.231 40.352 40.800 -0.360 0.000 0.943 26 D HN 0.546 nan 8.370 nan 0.000 0.488 27 F N 1.689 121.646 119.950 0.012 0.000 2.163 27 F HA -0.030 4.496 4.527 -0.000 0.000 0.297 27 F C 2.440 178.250 175.800 0.016 0.000 1.094 27 F CA 0.721 58.730 58.000 0.015 0.000 1.290 27 F CB -0.438 38.572 39.000 0.017 0.000 1.017 27 F HN -0.083 nan 8.300 nan 0.000 0.483 28 E N 0.219 120.534 120.200 0.191 0.000 2.106 28 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 28 E C 2.328 178.969 176.600 0.068 0.000 0.984 28 E CA 1.056 57.525 56.400 0.114 0.000 0.806 28 E CB -0.227 29.526 29.700 0.089 0.000 0.750 28 E HN 0.399 nan 8.360 nan 0.000 0.458 29 I N 0.752 121.347 120.570 0.041 0.000 2.202 29 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 29 I C 2.411 178.539 176.117 0.019 0.000 1.091 29 I CA 0.626 61.936 61.300 0.015 0.000 1.368 29 I CB -0.081 37.913 38.000 -0.010 0.000 1.058 29 I HN 0.139 nan 8.210 nan 0.000 0.410 30 L N 0.759 121.996 121.223 0.024 0.000 2.083 30 L HA -0.199 4.140 4.340 -0.000 0.000 0.209 30 L C 2.452 179.354 176.870 0.053 0.000 1.083 30 L CA 1.830 56.689 54.840 0.032 0.000 0.752 30 L CB -0.803 41.278 42.059 0.038 0.000 0.899 30 L HN 0.210 nan 8.230 nan 0.000 0.433 31 E N -0.589 119.658 120.200 0.078 0.000 2.077 31 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 31 E C 2.048 178.673 176.600 0.042 0.000 0.989 31 E CA 1.368 57.814 56.400 0.076 0.000 0.800 31 E CB -0.075 29.681 29.700 0.093 0.000 0.746 31 E HN 0.411 nan 8.360 nan 0.000 0.452 32 M N 0.256 119.874 119.600 0.029 0.000 2.117 32 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 32 M C 2.392 178.688 176.300 -0.006 0.000 1.065 32 M CA 1.371 56.674 55.300 0.005 0.000 1.114 32 M CB -1.233 31.370 32.600 0.006 0.000 1.361 32 M HN 0.125 nan 8.290 nan 0.000 0.408 33 A N -0.098 122.722 122.820 0.001 0.000 1.865 33 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 33 A C 2.384 179.961 177.584 -0.011 0.000 1.191 33 A CA 2.024 54.056 52.037 -0.008 0.000 0.623 33 A CB -1.088 17.910 19.000 -0.003 0.000 0.826 33 A HN 0.294 nan 8.150 nan 0.000 0.444 34 V N -0.193 119.726 119.914 0.008 0.000 2.332 34 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 34 V C 2.664 178.759 176.094 0.001 0.000 1.055 34 V CA 2.393 64.703 62.300 0.016 0.000 1.038 34 V CB -0.804 31.049 31.823 0.051 0.000 0.651 34 V HN 0.602 nan 8.190 nan 0.000 0.450 35 R N -0.174 120.327 120.500 0.002 0.000 2.070 35 R HA -0.163 4.176 4.340 -0.000 0.000 0.233 35 R C 2.405 178.630 176.300 -0.125 0.000 1.137 35 R CA 1.871 57.953 56.100 -0.030 0.000 0.945 35 R CB -0.210 30.046 30.300 -0.073 0.000 0.845 35 R HN 0.622 nan 8.270 nan 0.000 0.430 36 E N 0.195 120.338 120.200 -0.095 0.000 2.077 36 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 36 E C 1.985 178.510 176.600 -0.126 0.000 0.989 36 E CA 0.922 57.260 56.400 -0.104 0.000 0.800 36 E CB -0.083 29.578 29.700 -0.065 0.000 0.746 36 E HN 0.164 nan 8.360 nan 0.000 0.452 37 L N 0.974 122.135 121.223 -0.103 0.000 2.012 37 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 37 L C 2.362 179.138 176.870 -0.156 0.000 1.073 37 L CA 1.912 56.693 54.840 -0.099 0.000 0.748 37 L CB -1.050 40.972 42.059 -0.061 0.000 0.891 37 L HN 0.052 nan 8.230 nan 0.000 0.431 38 A N -0.770 121.916 122.820 -0.224 0.000 1.902 38 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 38 A C 2.292 179.553 177.584 -0.539 0.000 1.181 38 A CA 1.869 53.677 52.037 -0.381 0.000 0.623 38 A CB -0.677 18.015 19.000 -0.514 0.000 0.818 38 A HN 0.429 nan 8.150 nan 0.000 0.443 39 I N -0.772 119.477 120.570 -0.535 0.000 2.353 39 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 39 I C 2.434 178.420 176.117 -0.219 0.000 1.119 39 I CA 1.269 62.323 61.300 -0.409 0.000 1.417 39 I CB -0.423 37.405 38.000 -0.288 0.000 1.078 39 I HN 0.393 nan 8.210 nan 0.000 0.421 40 E N 0.950 121.048 120.200 -0.170 0.000 2.085 40 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 40 E C 1.598 178.141 176.600 -0.095 0.000 0.994 40 E CA 0.953 57.288 56.400 -0.107 0.000 0.801 40 E CB 0.093 29.742 29.700 -0.085 0.000 0.743 40 E HN 0.258 nan 8.360 nan 0.000 0.453 41 K N -0.436 119.896 120.400 -0.112 0.000 2.487 41 K HA 0.053 4.373 4.320 -0.000 0.000 0.192 41 K C 0.906 177.458 176.600 -0.081 0.000 1.027 41 K CA 0.689 56.926 56.287 -0.083 0.000 1.054 41 K CB 0.500 32.955 32.500 -0.076 0.000 0.824 41 K HN 0.278 nan 8.250 nan 0.000 0.510 42 G N 1.935 110.671 108.800 -0.107 0.000 2.198 42 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 42 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 42 G C 0.780 175.644 174.900 -0.060 0.000 1.025 42 G CA 0.449 45.502 45.100 -0.077 0.000 0.769 42 G HN 0.331 nan 8.290 nan 0.000 0.507 43 L N -1.772 119.383 121.223 -0.112 0.000 2.072 43 L HA 0.304 4.643 4.340 -0.000 0.000 0.205 43 L C 1.395 178.329 176.870 0.107 0.000 1.079 43 L CA 1.525 56.353 54.840 -0.021 0.000 0.752 43 L CB -0.321 41.717 42.059 -0.034 0.000 0.906 43 L HN 0.611 nan 8.230 nan 0.000 0.436 44 F N -2.562 117.397 119.950 0.015 0.000 2.668 44 F HA 0.577 5.104 4.527 -0.000 0.000 0.309 44 F C -0.298 175.520 175.800 0.031 0.000 1.117 44 F CA -1.609 56.407 58.000 0.027 0.000 0.951 44 F CB 0.699 39.718 39.000 0.031 0.000 1.323 44 F HN -0.176 nan 8.300 nan 0.000 0.451 45 S N 0.930 116.836 115.700 0.344 0.000 2.713 45 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 45 S C 0.892 175.682 174.600 0.317 0.000 1.161 45 S CA -0.271 58.051 58.200 0.204 0.000 0.999 45 S CB 1.359 64.642 63.200 0.138 0.000 1.039 45 S HN 1.429 nan 8.310 nan 0.000 0.548 46 A N 0.392 123.316 122.820 0.173 0.000 1.972 46 A HA -0.055 4.264 4.320 -0.000 0.000 0.219 46 A C 2.036 179.745 177.584 0.207 0.000 1.169 46 A CA 1.869 54.016 52.037 0.183 0.000 0.635 46 A CB -1.136 17.916 19.000 0.087 0.000 0.810 46 A HN 0.927 nan 8.150 nan 0.000 0.446 47 E N 0.698 120.993 120.200 0.159 0.000 2.106 47 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 47 E C 1.348 178.038 176.600 0.151 0.000 0.984 47 E CA 1.483 57.960 56.400 0.128 0.000 0.806 47 E CB -0.263 29.491 29.700 0.089 0.000 0.750 47 E HN 0.538 nan 8.360 nan 0.000 0.458 48 D N -0.807 119.710 120.400 0.195 0.000 2.123 48 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 48 D C 1.795 178.188 176.300 0.155 0.000 0.992 48 D CA 1.419 55.523 54.000 0.173 0.000 0.833 48 D CB -0.479 40.442 40.800 0.203 0.000 0.954 48 D HN 0.366 nan 8.370 nan 0.000 0.455 49 H N 0.930 120.062 119.070 0.104 0.000 2.353 49 H HA 0.031 4.586 4.556 -0.000 0.000 0.300 49 H C 2.127 177.515 175.328 0.099 0.000 1.090 49 H CA 1.569 57.648 56.048 0.051 0.000 1.327 49 H CB 0.227 30.084 29.762 0.159 0.000 1.383 49 H HN -0.044 nan 8.280 nan 0.000 0.508 50 R N -0.574 120.036 120.500 0.184 0.000 2.081 50 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 50 R C 2.400 178.727 176.300 0.046 0.000 1.131 50 R CA 1.348 57.506 56.100 0.098 0.000 0.960 50 R CB -0.359 29.998 30.300 0.094 0.000 0.856 50 R HN 0.211 nan 8.270 nan 0.000 0.436 51 V N 0.238 120.188 119.914 0.059 0.000 2.332 51 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 51 V C 2.006 178.096 176.094 -0.006 0.000 1.055 51 V CA 1.519 63.830 62.300 0.019 0.000 1.038 51 V CB -0.542 31.295 31.823 0.023 0.000 0.651 51 V HN 0.537 nan 8.190 nan 0.000 0.450 52 W N 1.012 122.251 121.300 -0.101 0.000 2.381 52 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 52 W C 2.417 178.896 176.519 -0.066 0.000 1.205 52 W CA 1.685 58.973 57.345 -0.095 0.000 1.285 52 W CB -0.136 29.202 29.460 -0.203 0.000 1.133 52 W HN 0.260 nan 8.180 nan 0.000 0.521 53 K N -0.111 120.308 120.400 0.031 0.000 2.097 53 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 53 K C 1.473 178.053 176.600 -0.034 0.000 1.049 53 K CA 1.730 58.008 56.287 -0.016 0.000 0.933 53 K CB -0.338 32.130 32.500 -0.052 0.000 0.717 53 K HN -0.051 nan 8.250 nan 0.000 0.442 54 D N 0.126 120.502 120.400 -0.039 0.000 2.097 54 D HA -0.186 4.453 4.640 -0.000 0.000 0.195 54 D C 1.784 178.058 176.300 -0.043 0.000 0.989 54 D CA 1.090 55.072 54.000 -0.030 0.000 0.827 54 D CB -0.351 40.432 40.800 -0.029 0.000 0.966 54 D HN 0.164 nan 8.370 nan 0.000 0.456 55 Y N 2.058 122.196 120.300 -0.269 0.000 2.097 55 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 55 Y C 2.262 177.967 175.900 -0.324 0.000 1.152 55 Y CA 1.128 58.998 58.100 -0.383 0.000 1.136 55 Y CB -0.635 37.402 38.460 -0.705 0.000 0.975 55 Y HN -0.213 nan 8.280 nan 0.000 0.498 56 V N 0.227 119.874 119.914 -0.445 0.000 2.380 56 V HA -0.360 3.759 4.120 -0.000 0.000 0.251 56 V C 2.202 178.132 176.094 -0.273 0.000 1.063 56 V CA 2.484 64.551 62.300 -0.390 0.000 1.055 56 V CB -1.012 30.745 31.823 -0.111 0.000 0.657 56 V HN 0.542 nan 8.190 nan 0.000 0.455 57 H N 0.652 119.575 119.070 -0.246 0.000 2.521 57 H HA -0.094 4.462 4.556 -0.000 0.000 0.286 57 H C 2.226 177.435 175.328 -0.197 0.000 1.034 57 H CA 1.711 57.652 56.048 -0.178 0.000 1.278 57 H CB 0.009 29.699 29.762 -0.119 0.000 1.386 57 H HN 0.625 nan 8.280 nan 0.000 0.567 58 T N -2.209 112.188 114.554 -0.262 0.000 3.081 58 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 58 T C 0.686 175.189 174.700 -0.329 0.000 1.100 58 T CA -0.249 61.688 62.100 -0.271 0.000 1.038 58 T CB -0.131 68.611 68.868 -0.210 0.000 0.962 58 T HN 0.068 nan 8.240 nan 0.000 0.516 59 L N 1.632 122.610 121.223 -0.408 0.000 2.397 59 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 59 L C 0.878 177.597 176.870 -0.253 0.000 1.148 59 L CA -0.293 54.326 54.840 -0.369 0.000 0.825 59 L CB 0.831 42.627 42.059 -0.438 0.000 1.117 59 L HN 0.433 nan 8.230 nan 0.000 0.456 60 G N 2.191 110.873 108.800 -0.196 0.000 2.550 60 G HA2 0.414 4.374 3.960 -0.000 0.000 0.293 60 G HA3 0.414 4.374 3.960 -0.000 0.000 0.293 60 G C -2.827 172.012 174.900 -0.103 0.000 1.402 60 G CA -0.492 44.525 45.100 -0.137 0.000 0.784 60 G HN 0.293 nan 8.290 nan 0.000 0.482 61 P HA 0.113 nan 4.420 nan 0.000 0.240 61 P C 2.042 179.310 177.300 -0.053 0.000 1.190 61 P CA -0.190 62.878 63.100 -0.054 0.000 0.781 61 P CB 0.366 32.050 31.700 -0.027 0.000 0.931 62 L N 1.144 122.333 121.223 -0.057 0.000 2.013 62 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 62 L C -0.830 176.011 176.870 -0.047 0.000 1.073 62 L CA 2.843 57.654 54.840 -0.048 0.000 0.753 62 L CB -2.116 39.911 42.059 -0.052 0.000 0.890 62 L HN 0.028 nan 8.230 nan 0.000 0.432 63 P HA -0.177 nan 4.420 nan 0.000 0.215 63 P C 1.570 178.858 177.300 -0.019 0.000 1.157 63 P CA 2.155 65.235 63.100 -0.034 0.000 0.868 63 P CB -0.228 31.447 31.700 -0.041 0.000 0.788 64 A N -0.170 122.634 122.820 -0.027 0.000 1.933 64 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 64 A C 2.320 179.865 177.584 -0.065 0.000 1.175 64 A CA 2.102 54.121 52.037 -0.030 0.000 0.628 64 A CB -1.605 17.369 19.000 -0.044 0.000 0.814 64 A HN 0.198 nan 8.150 nan 0.000 0.444 65 A N -0.228 122.551 122.820 -0.068 0.000 1.930 65 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 65 A C 2.234 179.752 177.584 -0.110 0.000 1.175 65 A CA 1.430 53.410 52.037 -0.094 0.000 0.627 65 A CB -0.424 18.546 19.000 -0.051 0.000 0.815 65 A HN 0.549 nan 8.150 nan 0.000 0.443 66 R N -0.878 119.584 120.500 -0.063 0.000 2.092 66 R HA -0.013 4.326 4.340 -0.000 0.000 0.231 66 R C 2.190 178.466 176.300 -0.040 0.000 1.119 66 R CA 1.271 57.341 56.100 -0.050 0.000 0.970 66 R CB -0.501 29.779 30.300 -0.034 0.000 0.864 66 R HN 0.608 nan 8.270 nan 0.000 0.440 67 L N 0.672 121.889 121.223 -0.010 0.000 2.046 67 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 67 L C 2.065 178.936 176.870 0.003 0.000 1.077 67 L CA 1.223 56.119 54.840 0.092 0.000 0.747 67 L CB -0.119 41.991 42.059 0.085 0.000 0.896 67 L HN -0.050 nan 8.230 nan 0.000 0.432 68 V N 0.357 120.152 119.914 -0.199 0.000 2.295 68 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 68 V C 2.860 178.534 176.094 -0.700 0.000 1.049 68 V CA 1.718 63.724 62.300 -0.490 0.000 1.024 68 V CB -1.040 30.405 31.823 -0.630 0.000 0.648 68 V HN 0.622 nan 8.190 nan 0.000 0.447 69 A N -0.285 122.245 122.820 -0.483 0.000 1.883 69 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 69 A C 2.280 179.865 177.584 0.001 0.000 1.186 69 A CA 2.172 54.078 52.037 -0.218 0.000 0.624 69 A CB -0.501 18.476 19.000 -0.040 0.000 0.822 69 A HN 0.543 nan 8.150 nan 0.000 0.444 70 K N -0.445 119.959 120.400 0.006 0.000 2.097 70 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 70 K C 2.264 178.999 176.600 0.226 0.000 1.049 70 K CA 1.098 57.415 56.287 0.050 0.000 0.933 70 K CB -0.315 32.102 32.500 -0.137 0.000 0.717 70 K HN 0.467 nan 8.250 nan 0.000 0.442 71 A N 0.752 123.730 122.820 0.263 0.000 1.930 71 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 71 A C 1.611 179.352 177.584 0.262 0.000 1.175 71 A CA 0.987 53.168 52.037 0.241 0.000 0.627 71 A CB -0.655 18.355 19.000 0.017 0.000 0.815 71 A HN 0.370 nan 8.150 nan 0.000 0.443 72 W N -0.107 121.252 121.300 0.098 0.000 2.374 72 W HA 0.011 4.671 4.660 -0.000 0.000 0.288 72 W C 1.773 178.327 176.519 0.058 0.000 1.218 72 W CA 0.654 58.035 57.345 0.060 0.000 1.245 72 W CB -0.878 28.610 29.460 0.045 0.000 1.126 72 W HN 0.274 nan 8.180 nan 0.000 0.545 73 L N -0.981 120.420 121.223 0.297 0.000 2.477 73 L HA 0.081 4.421 4.340 -0.000 0.000 0.220 73 L C 0.195 177.150 176.870 0.141 0.000 1.106 73 L CA 0.640 55.592 54.840 0.186 0.000 0.851 73 L CB -0.169 41.982 42.059 0.153 0.000 0.994 73 L HN -0.317 nan 8.230 nan 0.000 0.462 74 D N -0.476 120.023 120.400 0.165 0.000 2.420 74 D HA 0.212 4.852 4.640 -0.000 0.000 0.255 74 D C -1.975 174.422 176.300 0.163 0.000 1.185 74 D CA -2.036 52.051 54.000 0.146 0.000 0.904 74 D CB 1.864 42.745 40.800 0.136 0.000 1.102 74 D HN -0.228 nan 8.370 nan 0.000 0.534 75 P HA -0.169 nan 4.420 nan 0.000 0.216 75 P C 1.124 178.475 177.300 0.084 0.000 1.150 75 P CA 1.024 64.180 63.100 0.093 0.000 0.843 75 P CB 0.422 32.162 31.700 0.067 0.000 0.787 76 E N -1.611 118.645 120.200 0.094 0.000 2.072 76 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 76 E C 1.961 178.629 176.600 0.114 0.000 0.985 76 E CA 0.861 57.312 56.400 0.086 0.000 0.801 76 E CB -0.574 29.176 29.700 0.083 0.000 0.750 76 E HN 0.171 nan 8.360 nan 0.000 0.452 77 Y N 1.653 121.964 120.300 0.018 0.000 2.242 77 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 77 Y C 2.214 178.118 175.900 0.007 0.000 1.137 77 Y CA 1.960 60.066 58.100 0.010 0.000 1.181 77 Y CB -0.172 38.294 38.460 0.010 0.000 0.989 77 Y HN -0.074 nan 8.280 nan 0.000 0.527 78 K N 0.528 120.922 120.400 -0.011 0.000 2.063 78 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 78 K C 2.038 178.565 176.600 -0.122 0.000 1.048 78 K CA 1.903 58.135 56.287 -0.092 0.000 0.928 78 K CB -0.122 32.401 32.500 0.038 0.000 0.713 78 K HN 0.292 nan 8.250 nan 0.000 0.442 79 K N 0.424 120.789 120.400 -0.059 0.000 2.097 79 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 79 K C 2.127 178.671 176.600 -0.094 0.000 1.049 79 K CA 1.235 57.490 56.287 -0.053 0.000 0.933 79 K CB -0.205 32.285 32.500 -0.016 0.000 0.717 79 K HN 0.121 nan 8.250 nan 0.000 0.442 80 L N 1.204 122.351 121.223 -0.128 0.000 2.046 80 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 80 L C 2.093 178.829 176.870 -0.223 0.000 1.077 80 L CA 1.683 56.436 54.840 -0.145 0.000 0.747 80 L CB -0.540 41.451 42.059 -0.114 0.000 0.896 80 L HN 0.186 nan 8.230 nan 0.000 0.432 81 C N -0.257 118.822 119.300 -0.368 0.000 2.413 81 C HA -0.174 4.285 4.460 -0.000 0.000 0.276 81 C C 2.719 177.588 174.990 -0.201 0.000 1.236 81 C CA 1.135 59.947 59.018 -0.343 0.000 1.735 81 C CB -0.991 26.501 27.740 -0.413 0.000 2.031 81 C HN 0.594 nan 8.230 nan 0.000 0.474 82 I N 0.542 121.019 120.570 -0.155 0.000 2.286 82 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 82 I C 2.600 178.667 176.117 -0.084 0.000 1.115 82 I CA 1.581 62.821 61.300 -0.100 0.000 1.392 82 I CB -0.378 37.583 38.000 -0.065 0.000 1.065 82 I HN 0.323 nan 8.210 nan 0.000 0.418 83 E N 0.299 120.448 120.200 -0.085 0.000 2.166 83 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 83 E C 0.381 176.933 176.600 -0.079 0.000 0.967 83 E CA 0.777 57.136 56.400 -0.067 0.000 0.840 83 E CB 0.377 30.046 29.700 -0.052 0.000 0.795 83 E HN 0.140 nan 8.360 nan 0.000 0.470 84 D N -0.797 119.543 120.400 -0.100 0.000 2.517 84 D HA 0.197 4.837 4.640 -0.000 0.000 0.263 84 D C 0.816 177.032 176.300 -0.139 0.000 1.233 84 D CA 0.205 54.142 54.000 -0.106 0.000 0.849 84 D CB 0.459 41.214 40.800 -0.074 0.000 1.261 84 D HN 0.187 nan 8.370 nan 0.000 0.516 85 G N 0.705 109.398 108.800 -0.178 0.000 2.469 85 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 85 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 85 G C 1.593 176.351 174.900 -0.238 0.000 1.150 85 G CA 1.112 46.079 45.100 -0.221 0.000 0.763 85 G HN 0.413 nan 8.290 nan 0.000 0.561 86 V N 0.674 120.428 119.914 -0.267 0.000 2.295 86 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 86 V C 2.674 178.738 176.094 -0.051 0.000 1.049 86 V CA 2.337 64.500 62.300 -0.228 0.000 1.024 86 V CB -0.366 31.350 31.823 -0.178 0.000 0.648 86 V HN 0.444 nan 8.190 nan 0.000 0.447 87 E N 0.776 120.952 120.200 -0.041 0.000 2.051 87 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 87 E C 2.156 178.788 176.600 0.054 0.000 0.991 87 E CA 1.688 58.096 56.400 0.013 0.000 0.799 87 E CB -0.579 29.121 29.700 0.000 0.000 0.748 87 E HN 0.491 nan 8.360 nan 0.000 0.449 88 A N -0.049 122.780 122.820 0.016 0.000 1.933 88 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 88 A C 2.432 180.129 177.584 0.189 0.000 1.175 88 A CA 1.966 54.051 52.037 0.080 0.000 0.628 88 A CB -1.057 17.824 19.000 -0.198 0.000 0.814 88 A HN 0.322 nan 8.150 nan 0.000 0.444 89 S N -0.458 115.317 115.700 0.124 0.000 2.419 89 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 89 S C 1.903 176.616 174.600 0.188 0.000 1.019 89 S CA 1.794 60.115 58.200 0.203 0.000 0.982 89 S CB -0.369 63.038 63.200 0.345 0.000 0.789 89 S HN 0.634 nan 8.310 nan 0.000 0.490 90 K N 0.783 121.278 120.400 0.158 0.000 2.147 90 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 90 K C 2.275 178.923 176.600 0.080 0.000 1.049 90 K CA 1.143 57.498 56.287 0.112 0.000 0.936 90 K CB -0.342 32.213 32.500 0.092 0.000 0.722 90 K HN 0.429 nan 8.250 nan 0.000 0.446 91 A N 1.176 124.056 122.820 0.099 0.000 2.125 91 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 91 A C 1.918 179.492 177.584 -0.016 0.000 1.156 91 A CA 1.435 53.480 52.037 0.012 0.000 0.671 91 A CB -0.376 18.580 19.000 -0.074 0.000 0.794 91 A HN 0.208 nan 8.150 nan 0.000 0.459 92 V N -4.621 115.314 119.914 0.036 0.000 3.271 92 V HA 0.597 4.716 4.120 -0.000 0.000 0.327 92 V C 1.087 177.184 176.094 0.006 0.000 1.389 92 V CA 0.362 62.669 62.300 0.011 0.000 1.156 92 V CB -0.816 31.026 31.823 0.031 0.000 1.103 92 V HN 1.315 nan 8.190 nan 0.000 0.453 93 G N 0.183 108.990 108.800 0.011 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 0.024 174.922 174.900 -0.003 0.000 0.981 93 G CA 0.127 45.226 45.100 -0.002 0.000 0.665 93 G HN 0.980 nan 8.290 nan 0.000 0.528 94 V N 1.641 121.570 119.914 0.025 0.000 2.304 94 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 94 V C 0.026 176.170 176.094 0.083 0.000 1.018 94 V CA -1.183 61.117 62.300 -0.001 0.000 0.814 94 V CB 1.524 33.323 31.823 -0.041 0.000 1.021 94 V HN 0.373 nan 8.190 nan 0.000 0.440 95 N N 3.643 122.369 118.700 0.042 0.000 2.439 95 N HA 0.124 4.864 4.740 -0.000 0.000 0.249 95 N C 0.496 176.065 175.510 0.098 0.000 1.003 95 N CA -0.340 52.778 53.050 0.113 0.000 0.942 95 N CB 1.070 39.592 38.487 0.058 0.000 1.115 95 N HN 0.634 nan 8.380 nan 0.000 0.505 96 W N 2.934 124.238 121.300 0.006 0.000 2.387 96 W HA -0.097 4.563 4.660 -0.000 0.000 0.272 96 W C 1.890 178.419 176.519 0.015 0.000 1.224 96 W CA 0.356 57.709 57.345 0.014 0.000 1.210 96 W CB -0.128 29.344 29.460 0.021 0.000 1.125 96 W HN 0.406 nan 8.180 nan 0.000 0.572 97 V N -0.731 119.300 119.914 0.195 0.000 2.436 97 V HA -0.153 3.967 4.120 -0.000 0.000 0.240 97 V C 2.312 178.424 176.094 0.030 0.000 1.040 97 V CA 2.281 64.658 62.300 0.128 0.000 1.052 97 V CB -1.074 30.826 31.823 0.129 0.000 0.707 97 V HN 0.242 nan 8.190 nan 0.000 0.469 98 T N -3.684 110.874 114.554 0.007 0.000 3.057 98 T HA 0.014 4.363 4.350 -0.000 0.000 0.254 98 T C 1.851 176.482 174.700 -0.114 0.000 1.094 98 T CA 1.029 63.101 62.100 -0.047 0.000 1.088 98 T CB 0.174 69.031 68.868 -0.018 0.000 0.934 98 T HN 0.260 nan 8.240 nan 0.000 0.497 99 S N 2.594 118.221 115.700 -0.123 0.000 2.383 99 S HA 0.117 4.587 4.470 -0.000 0.000 0.227 99 S C -1.610 172.779 174.600 -0.352 0.000 1.026 99 S CA 0.222 58.323 58.200 -0.164 0.000 0.981 99 S CB -0.831 62.303 63.200 -0.111 0.000 0.818 99 S HN 0.496 nan 8.310 nan 0.000 0.472 100 P HA 0.196 nan 4.420 nan 0.000 0.274 100 P C -2.080 174.756 177.300 -0.773 0.000 1.237 100 P CA -1.340 61.169 63.100 -0.986 0.000 0.793 100 P CB 0.230 31.539 31.700 -0.652 0.000 0.977 101 P HA -0.200 nan 4.420 nan 0.000 0.217 101 P C 1.348 178.456 177.300 -0.321 0.000 1.148 101 P CA 1.768 64.562 63.100 -0.511 0.000 0.828 101 P CB -0.460 30.953 31.700 -0.478 0.000 0.783 102 T N -4.307 110.013 114.554 -0.390 0.000 2.867 102 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 102 T C 1.386 175.772 174.700 -0.523 0.000 1.057 102 T CA 0.864 62.594 62.100 -0.617 0.000 1.136 102 T CB -0.876 67.139 68.868 -1.421 0.000 0.874 102 T HN 0.165 nan 8.240 nan 0.000 0.466 103 Q N -0.179 119.402 119.800 -0.366 0.000 2.489 103 Q HA -0.191 4.148 4.340 -0.000 0.000 0.259 103 Q C -0.402 175.608 176.000 0.017 0.000 0.934 103 Q CA 1.049 56.767 55.803 -0.141 0.000 1.131 103 Q CB -1.652 27.057 28.738 -0.049 0.000 1.472 103 Q HN 0.931 nan 8.270 nan 0.000 0.560 104 F N -2.661 117.299 119.950 0.018 0.000 2.790 104 F HA 0.598 5.125 4.527 -0.000 0.000 0.347 104 F C 0.442 176.285 175.800 0.071 0.000 1.252 104 F CA 0.287 58.316 58.000 0.047 0.000 1.109 104 F CB 0.361 39.389 39.000 0.048 0.000 1.205 104 F HN 0.220 nan 8.300 nan 0.000 0.510 105 G N 1.471 110.311 108.800 0.067 0.000 2.733 105 G HA2 0.115 4.074 3.960 -0.000 0.000 0.686 105 G HA3 0.115 4.074 3.960 -0.000 0.000 0.686 105 G C -0.200 174.705 174.900 0.009 0.000 1.373 105 G CA -0.507 44.650 45.100 0.094 0.000 0.838 105 G HN 1.067 nan 8.290 nan 0.000 0.588 106 T N 0.199 114.767 114.554 0.023 0.000 2.903 106 T HA 0.475 4.825 4.350 -0.000 0.000 0.314 106 T C -0.807 173.921 174.700 0.046 0.000 1.078 106 T CA -0.168 62.001 62.100 0.114 0.000 1.114 106 T CB 1.413 70.397 68.868 0.192 0.000 0.987 106 T HN 0.326 nan 8.240 nan 0.000 0.548 107 P HA -0.005 nan 4.420 nan 0.000 0.217 107 P C 1.524 178.626 177.300 -0.330 0.000 1.150 107 P CA 0.799 63.875 63.100 -0.040 0.000 0.832 107 P CB 0.063 31.727 31.700 -0.060 0.000 0.787 108 S N -1.213 114.329 115.700 -0.262 0.000 2.486 108 S HA 0.002 4.472 4.470 -0.000 0.000 0.220 108 S C 1.143 175.540 174.600 -0.339 0.000 1.011 108 S CA 0.705 58.719 58.200 -0.309 0.000 0.921 108 S CB -0.333 62.809 63.200 -0.096 0.000 0.785 108 S HN 0.234 nan 8.310 nan 0.000 0.517 109 D N -0.254 120.023 120.400 -0.204 0.000 2.389 109 D HA 0.193 4.832 4.640 -0.000 0.000 0.206 109 D C -0.225 176.210 176.300 0.224 0.000 1.055 109 D CA 0.136 54.171 54.000 0.059 0.000 0.856 109 D CB 0.182 41.066 40.800 0.140 0.000 0.957 109 D HN 0.234 nan 8.370 nan 0.000 0.509 110 Y N -0.386 120.062 120.300 0.247 0.000 2.855 110 Y HA -0.345 4.205 4.550 -0.000 0.000 0.414 110 Y C 0.810 176.913 175.900 0.338 0.000 1.503 110 Y CA -0.608 57.633 58.100 0.235 0.000 1.572 110 Y CB -0.974 37.571 38.460 0.142 0.000 1.659 110 Y HN 0.065 nan 8.280 nan 0.000 0.429 111 C N 0.896 120.453 119.300 0.429 0.000 2.814 111 C HA 0.438 4.898 4.460 -0.000 0.000 0.242 111 C C 0.311 175.323 174.990 0.036 0.000 1.704 111 C CA -0.324 58.882 59.018 0.313 0.000 1.608 111 C CB -1.262 26.638 27.740 0.267 0.000 2.939 111 C HN 0.560 nan 8.230 nan 0.000 0.512 112 N N 1.584 120.217 118.700 -0.112 0.000 2.752 112 N HA 0.365 5.105 4.740 -0.000 0.000 0.260 112 N C -0.884 174.334 175.510 -0.487 0.000 1.562 112 N CA -0.242 52.648 53.050 -0.267 0.000 0.788 112 N CB 0.269 38.657 38.487 -0.166 0.000 1.192 112 N HN 0.393 nan 8.380 nan 0.000 0.503 113 L N 1.276 121.999 121.223 -0.832 0.000 2.380 113 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 113 L C -0.334 176.236 176.870 -0.499 0.000 1.138 113 L CA 0.282 54.587 54.840 -0.892 0.000 0.832 113 L CB 0.381 41.612 42.059 -1.380 0.000 1.124 113 L HN 0.304 nan 8.230 nan 0.000 0.454 114 R N 3.719 124.000 120.500 -0.365 0.000 2.621 114 R HA 0.641 4.980 4.340 -0.000 0.000 0.292 114 R C -1.523 174.735 176.300 -0.071 0.000 0.969 114 R CA -0.981 55.014 56.100 -0.174 0.000 0.887 114 R CB 2.191 32.452 30.300 -0.065 0.000 1.180 114 R HN 0.492 nan 8.270 nan 0.000 0.450 115 V N 5.020 124.879 119.914 -0.092 0.000 2.370 115 V HA 0.334 4.454 4.120 -0.000 0.000 0.283 115 V C 0.028 176.044 176.094 -0.130 0.000 1.023 115 V CA -0.701 61.539 62.300 -0.101 0.000 0.857 115 V CB 1.443 33.184 31.823 -0.136 0.000 0.985 115 V HN 0.537 nan 8.190 nan 0.000 0.443 116 L N 4.838 125.934 121.223 -0.213 0.000 2.261 116 L HA 0.621 4.960 4.340 -0.000 0.000 0.289 116 L C 0.642 177.281 176.870 -0.385 0.000 1.059 116 L CA -0.301 54.230 54.840 -0.514 0.000 0.816 116 L CB 1.141 42.615 42.059 -0.975 0.000 1.191 116 L HN 0.724 nan 8.230 nan 0.000 0.431 117 A N 3.070 125.787 122.820 -0.172 0.000 2.310 117 A HA 0.338 4.658 4.320 -0.000 0.000 0.300 117 A C -0.203 177.508 177.584 0.212 0.000 1.269 117 A CA -0.655 51.398 52.037 0.027 0.000 0.909 117 A CB 0.005 19.025 19.000 0.034 0.000 1.144 117 A HN 0.615 nan 8.150 nan 0.000 0.540 118 D N 1.279 121.817 120.400 0.230 0.000 2.360 118 D HA 0.479 5.119 4.640 -0.000 0.000 0.242 118 D C 0.757 177.136 176.300 0.132 0.000 1.184 118 D CA 0.859 54.992 54.000 0.223 0.000 0.930 118 D CB 1.189 42.099 40.800 0.182 0.000 1.161 118 D HN 0.686 nan 8.370 nan 0.000 0.447 119 S N -1.158 114.585 115.700 0.072 0.000 2.688 119 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 119 S C -2.501 172.105 174.600 0.011 0.000 1.175 119 S CA -0.968 57.257 58.200 0.041 0.000 0.818 119 S CB 1.507 64.727 63.200 0.033 0.000 1.157 119 S HN 0.009 nan 8.310 nan 0.000 0.482 120 P HA 0.026 nan 4.420 nan 0.000 0.221 120 P C 0.974 178.264 177.300 -0.017 0.000 1.145 120 P CA 1.677 64.769 63.100 -0.013 0.000 0.795 120 P CB -0.120 31.569 31.700 -0.018 0.000 0.775 121 T N -5.157 109.386 114.554 -0.019 0.000 3.132 121 T HA 0.412 4.761 4.350 -0.000 0.000 0.274 121 T C -0.080 174.591 174.700 -0.049 0.000 1.011 121 T CA -0.348 61.734 62.100 -0.029 0.000 0.899 121 T CB -0.261 68.593 68.868 -0.024 0.000 1.089 121 T HN -0.130 nan 8.240 nan 0.000 0.543 122 L N 0.498 121.687 121.223 -0.057 0.000 2.505 122 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 122 L C -1.759 175.028 176.870 -0.139 0.000 0.954 122 L CA -0.616 54.148 54.840 -0.127 0.000 0.852 122 L CB 2.214 44.195 42.059 -0.131 0.000 1.282 122 L HN -0.058 nan 8.230 nan 0.000 0.403 123 K N 3.270 123.545 120.400 -0.208 0.000 2.541 123 K HA 0.456 4.776 4.320 -0.000 0.000 0.250 123 K C -1.475 175.011 176.600 -0.191 0.000 0.950 123 K CA -0.552 55.665 56.287 -0.117 0.000 0.805 123 K CB 1.041 33.521 32.500 -0.032 0.000 1.166 123 K HN 0.862 nan 8.250 nan 0.000 0.430 124 H N 0.075 119.141 119.070 -0.007 0.000 2.496 124 H HA 0.596 5.152 4.556 -0.000 0.000 0.342 124 H C -0.628 174.699 175.328 -0.001 0.000 1.170 124 H CA -0.677 55.355 56.048 -0.026 0.000 1.274 124 H CB 2.064 31.791 29.762 -0.058 0.000 1.538 124 H HN 0.172 nan 8.280 nan 0.000 0.542 125 V N 2.584 122.577 119.914 0.132 0.000 2.851 125 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 125 V C -1.327 174.845 176.094 0.130 0.000 1.129 125 V CA -0.613 61.763 62.300 0.126 0.000 0.932 125 V CB 1.928 33.812 31.823 0.103 0.000 1.024 125 V HN 0.582 nan 8.190 nan 0.000 0.426 126 V N 6.216 126.261 119.914 0.218 0.000 2.769 126 V HA 0.888 5.007 4.120 -0.000 0.000 0.312 126 V C -0.157 176.202 176.094 0.443 0.000 1.058 126 V CA -0.391 62.069 62.300 0.267 0.000 0.952 126 V CB 1.705 33.707 31.823 0.297 0.000 1.019 126 V HN 0.917 nan 8.190 nan 0.000 0.445 127 V N 2.579 122.689 119.914 0.328 0.000 3.258 127 V HA 0.610 4.730 4.120 -0.000 0.000 0.299 127 V C -1.677 174.508 176.094 0.153 0.000 1.376 127 V CA -0.476 61.945 62.300 0.201 0.000 1.063 127 V CB 2.344 34.140 31.823 -0.046 0.000 1.103 127 V HN 1.124 nan 8.190 nan 0.000 0.451 128 C N 3.367 122.673 119.300 0.009 0.000 2.534 128 C HA 0.526 4.986 4.460 -0.000 0.000 0.309 128 C C 1.661 176.657 174.990 0.009 0.000 1.072 128 C CA 0.380 59.445 59.018 0.078 0.000 1.441 128 C CB -0.228 27.606 27.740 0.157 0.000 1.906 128 C HN 1.174 nan 8.230 nan 0.000 0.429 129 T N 2.691 117.253 114.554 0.013 0.000 2.915 129 T HA 0.006 4.355 4.350 -0.000 0.000 0.269 129 T C 0.995 175.708 174.700 0.021 0.000 1.071 129 T CA 0.897 62.997 62.100 0.001 0.000 1.132 129 T CB -0.162 68.701 68.868 -0.009 0.000 0.878 129 T HN 0.674 nan 8.240 nan 0.000 0.479 135 P HA 0.184 nan 4.420 nan 0.000 0.225 135 P C 0.088 177.371 177.300 -0.028 0.000 1.768 135 P CA 0.294 63.470 63.100 0.126 0.000 0.943 135 P CB -0.000 31.770 31.700 0.117 0.000 1.936 136 R N 1.044 121.564 120.500 0.033 0.000 2.134 136 R HA -0.172 4.168 4.340 -0.000 0.000 0.248 136 R C -0.662 175.503 176.300 -0.224 0.000 1.143 136 R CA 2.040 58.132 56.100 -0.014 0.000 0.957 136 R CB -2.252 28.066 30.300 0.031 0.000 0.867 136 R HN 0.349 nan 8.270 nan 0.000 0.441 137 P HA -0.178 nan 4.420 nan 0.000 0.217 137 P C 1.199 178.204 177.300 -0.492 0.000 1.151 137 P CA 1.370 64.099 63.100 -0.619 0.000 0.849 137 P CB 0.061 30.999 31.700 -1.270 0.000 0.787 138 I N -2.840 117.518 120.570 -0.353 0.000 4.139 138 I HA 0.096 4.265 4.170 -0.000 0.000 0.335 138 I C 1.161 177.220 176.117 -0.098 0.000 1.327 138 I CA 0.201 61.428 61.300 -0.121 0.000 1.112 138 I CB 0.427 38.518 38.000 0.151 0.000 1.058 138 I HN -0.151 nan 8.210 nan 0.000 0.396 139 L N -0.022 121.120 121.223 -0.135 0.000 2.948 139 L HA 0.550 4.890 4.340 -0.000 0.000 0.259 139 L C 0.715 177.559 176.870 -0.044 0.000 1.136 139 L CA 0.938 55.702 54.840 -0.127 0.000 0.959 139 L CB 0.500 42.381 42.059 -0.297 0.000 1.370 139 L HN 0.251 nan 8.230 nan 0.000 0.552 140 G N -0.272 108.497 108.800 -0.052 0.000 2.545 140 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 140 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 140 G C -0.889 174.061 174.900 0.083 0.000 1.314 140 G CA -0.469 44.605 45.100 -0.044 0.000 0.906 140 G HN 0.189 nan 8.290 nan 0.000 0.563 141 Q N 0.412 120.188 119.800 -0.040 0.000 2.340 141 Q HA 0.479 4.819 4.340 -0.000 0.000 0.249 141 Q C 1.027 176.748 176.000 -0.464 0.000 0.957 141 Q CA 0.447 56.153 55.803 -0.162 0.000 0.882 141 Q CB 1.295 29.936 28.738 -0.162 0.000 1.235 141 Q HN 1.114 nan 8.270 nan 0.000 0.439 142 S N 1.667 116.836 115.700 -0.884 0.000 2.580 142 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 142 S C -2.350 171.770 174.600 -0.799 0.000 1.329 142 S CA -1.226 56.078 58.200 -1.493 0.000 1.036 142 S CB 0.502 62.942 63.200 -1.267 0.000 0.919 142 S HN 0.273 nan 8.310 nan 0.000 0.515 143 P HA 0.239 nan 4.420 nan 0.000 0.272 143 P C 0.692 177.613 177.300 -0.632 0.000 1.223 143 P CA -0.321 62.322 63.100 -0.762 0.000 0.784 143 P CB 0.491 31.381 31.700 -1.350 0.000 0.923 144 E N 2.586 122.567 120.200 -0.364 0.000 2.085 144 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 144 E C 1.384 177.927 176.600 -0.095 0.000 0.994 144 E CA 1.632 57.933 56.400 -0.165 0.000 0.801 144 E CB -0.507 29.173 29.700 -0.032 0.000 0.743 144 E HN 0.622 nan 8.360 nan 0.000 0.453 145 W N -0.413 120.890 121.300 0.006 0.000 2.425 145 W HA -0.147 4.512 4.660 -0.000 0.000 0.277 145 W C 1.571 178.057 176.519 -0.055 0.000 1.231 145 W CA 0.453 57.802 57.345 0.006 0.000 1.248 145 W CB -1.212 28.265 29.460 0.029 0.000 1.117 145 W HN 0.121 nan 8.180 nan 0.000 0.568 146 Y N 3.906 123.791 120.300 -0.691 0.000 2.274 146 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 146 Y C 2.627 178.457 175.900 -0.116 0.000 1.145 146 Y CA 2.807 60.518 58.100 -0.648 0.000 1.203 146 Y CB -0.258 37.663 38.460 -0.898 0.000 0.984 146 Y HN -0.085 nan 8.280 nan 0.000 0.533 147 R N 0.459 120.934 120.500 -0.041 0.000 2.359 147 R HA 0.190 4.529 4.340 -0.000 0.000 0.231 147 R C 0.505 176.834 176.300 0.048 0.000 0.913 147 R CA 0.509 56.607 56.100 -0.004 0.000 1.075 147 R CB -0.703 29.599 30.300 0.004 0.000 1.087 147 R HN 0.287 nan 8.270 nan 0.000 0.515 148 S N 1.099 116.865 115.700 0.110 0.000 2.564 148 S HA 0.214 4.684 4.470 -0.000 0.000 0.278 148 S C -1.839 172.852 174.600 0.152 0.000 1.333 148 S CA -1.171 57.113 58.200 0.140 0.000 1.048 148 S CB 1.753 65.070 63.200 0.196 0.000 0.900 148 S HN -0.141 nan 8.310 nan 0.000 0.505 149 P HA -0.145 nan 4.420 nan 0.000 0.218 149 P C 1.560 178.936 177.300 0.126 0.000 1.148 149 P CA 0.929 64.089 63.100 0.099 0.000 0.822 149 P CB -0.017 31.729 31.700 0.077 0.000 0.784 150 N N -1.133 117.656 118.700 0.149 0.000 2.084 150 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 150 N C 1.797 177.441 175.510 0.223 0.000 1.030 150 N CA 1.417 54.565 53.050 0.164 0.000 0.849 150 N CB -0.742 37.836 38.487 0.151 0.000 1.012 150 N HN 0.085 nan 8.380 nan 0.000 0.423 151 Y N 1.790 122.181 120.300 0.152 0.000 2.200 151 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 151 Y C 2.474 178.446 175.900 0.121 0.000 1.137 151 Y CA 1.457 59.672 58.100 0.192 0.000 1.163 151 Y CB -0.164 38.468 38.460 0.287 0.000 0.988 151 Y HN 0.022 nan 8.280 nan 0.000 0.518 152 R N -0.305 120.272 120.500 0.128 0.000 2.148 152 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 152 R C 2.282 178.578 176.300 -0.006 0.000 1.103 152 R CA 1.349 57.453 56.100 0.006 0.000 0.983 152 R CB -0.157 30.168 30.300 0.042 0.000 0.874 152 R HN 0.369 nan 8.270 nan 0.000 0.451 153 R N 0.026 120.560 120.500 0.056 0.000 2.080 153 R HA 0.021 4.361 4.340 -0.000 0.000 0.222 153 R C 2.260 178.633 176.300 0.122 0.000 1.107 153 R CA 1.042 57.193 56.100 0.086 0.000 0.980 153 R CB 0.057 30.439 30.300 0.137 0.000 0.879 153 R HN 0.117 nan 8.270 nan 0.000 0.439 154 R N 0.085 120.692 120.500 0.178 0.000 2.080 154 R HA 0.008 4.348 4.340 -0.000 0.000 0.222 154 R C 2.176 178.568 176.300 0.154 0.000 1.107 154 R CA 0.474 56.778 56.100 0.340 0.000 0.980 154 R CB -0.448 30.063 30.300 0.351 0.000 0.879 154 R HN 0.039 nan 8.270 nan 0.000 0.439 155 L N 1.600 122.781 121.223 -0.070 0.000 2.021 155 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 155 L C 2.221 179.021 176.870 -0.118 0.000 1.074 155 L CA 1.754 56.503 54.840 -0.151 0.000 0.760 155 L CB -0.424 41.354 42.059 -0.470 0.000 0.889 155 L HN 0.131 nan 8.230 nan 0.000 0.433 156 V N -2.551 117.272 119.914 -0.152 0.000 2.594 156 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 156 V C 2.539 178.494 176.094 -0.231 0.000 1.069 156 V CA 2.065 64.270 62.300 -0.157 0.000 1.082 156 V CB -1.009 30.730 31.823 -0.140 0.000 0.680 156 V HN 0.596 nan 8.190 nan 0.000 0.469 157 R N -1.559 118.724 120.500 -0.362 0.000 2.195 157 R HA 0.133 4.473 4.340 -0.000 0.000 0.197 157 R C 0.819 176.664 176.300 -0.758 0.000 0.990 157 R CA 0.338 56.008 56.100 -0.716 0.000 1.048 157 R CB 0.386 29.907 30.300 -1.299 0.000 0.997 157 R HN 0.622 nan 8.270 nan 0.000 0.502 158 W N 1.668 122.955 121.300 -0.022 0.000 1.380 158 W HA 0.308 4.968 4.660 -0.000 0.000 0.298 158 W C -2.175 174.342 176.519 -0.003 0.000 0.837 158 W CA -1.678 55.661 57.345 -0.009 0.000 2.343 158 W CB 1.088 30.546 29.460 -0.003 0.000 2.070 158 W HN 0.038 nan 8.180 nan 0.000 0.500 159 P HA -0.249 nan 4.420 nan 0.000 0.215 159 P C 1.651 179.017 177.300 0.110 0.000 1.157 159 P CA 1.813 64.962 63.100 0.083 0.000 0.874 159 P CB 0.356 32.067 31.700 0.019 0.000 0.790 160 R N -0.039 120.520 120.500 0.099 0.000 2.103 160 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 160 R C 2.485 178.849 176.300 0.107 0.000 1.142 160 R CA 1.636 57.789 56.100 0.089 0.000 0.960 160 R CB -1.082 29.263 30.300 0.075 0.000 0.858 160 R HN 0.328 nan 8.270 nan 0.000 0.439 161 Q N -0.001 119.880 119.800 0.135 0.000 2.083 161 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 161 Q C 2.291 178.362 176.000 0.118 0.000 0.969 161 Q CA 1.011 56.879 55.803 0.107 0.000 0.838 161 Q CB -0.313 28.482 28.738 0.095 0.000 0.900 161 Q HN 0.067 nan 8.270 nan 0.000 0.436 162 V N 0.572 120.590 119.914 0.173 0.000 2.295 162 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 162 V C 2.080 178.367 176.094 0.322 0.000 1.049 162 V CA 1.542 63.978 62.300 0.228 0.000 1.024 162 V CB -0.541 31.442 31.823 0.267 0.000 0.648 162 V HN 0.340 nan 8.190 nan 0.000 0.447 163 L N 0.030 121.409 121.223 0.260 0.000 2.083 163 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 163 L C 2.714 179.712 176.870 0.213 0.000 1.083 163 L CA 1.469 56.460 54.840 0.251 0.000 0.752 163 L CB -0.787 41.353 42.059 0.135 0.000 0.899 163 L HN 0.371 nan 8.230 nan 0.000 0.433 164 A N -0.023 122.879 122.820 0.137 0.000 1.933 164 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 164 A C 2.141 179.762 177.584 0.060 0.000 1.175 164 A CA 1.655 53.743 52.037 0.084 0.000 0.628 164 A CB -0.410 18.622 19.000 0.054 0.000 0.814 164 A HN 0.448 nan 8.150 nan 0.000 0.444 165 E N -1.400 118.824 120.200 0.040 0.000 2.153 165 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 165 E C 1.157 177.673 176.600 -0.141 0.000 0.988 165 E CA 0.991 57.345 56.400 -0.077 0.000 0.811 165 E CB -0.215 29.397 29.700 -0.147 0.000 0.746 165 E HN 0.711 nan 8.360 nan 0.000 0.466 166 F N -0.391 119.530 119.950 -0.048 0.000 2.811 166 F HA 0.142 4.669 4.527 -0.000 0.000 0.301 166 F C 1.595 177.371 175.800 -0.040 0.000 1.151 166 F CA 0.825 58.779 58.000 -0.076 0.000 1.412 166 F CB 0.643 39.595 39.000 -0.080 0.000 1.113 166 F HN 0.073 nan 8.300 nan 0.000 0.579 167 G N 0.785 109.658 108.800 0.121 0.000 2.132 167 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 167 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 167 G C -0.338 174.614 174.900 0.085 0.000 0.989 167 G CA 0.050 45.197 45.100 0.078 0.000 0.676 167 G HN 0.239 nan 8.290 nan 0.000 0.522 168 L N 0.525 121.813 121.223 0.109 0.000 2.313 168 L HA 0.856 5.196 4.340 -0.000 0.000 0.283 168 L C -0.343 176.567 176.870 0.068 0.000 1.013 168 L CA -0.933 53.957 54.840 0.082 0.000 0.816 168 L CB 1.800 43.909 42.059 0.083 0.000 1.236 168 L HN 0.320 nan 8.230 nan 0.000 0.419 169 Q N 4.321 124.150 119.800 0.047 0.000 2.347 169 Q HA 0.701 5.041 4.340 -0.000 0.000 0.271 169 Q C -2.035 173.980 176.000 0.026 0.000 1.064 169 Q CA -0.653 55.173 55.803 0.037 0.000 0.800 169 Q CB 1.998 30.755 28.738 0.031 0.000 1.304 169 Q HN 0.783 nan 8.270 nan 0.000 0.438 170 L N 3.589 124.825 121.223 0.021 0.000 2.323 170 L HA 0.652 4.992 4.340 -0.000 0.000 0.265 170 L C -2.172 174.701 176.870 0.005 0.000 1.012 170 L CA -2.239 52.607 54.840 0.010 0.000 0.820 170 L CB 1.970 44.032 42.059 0.005 0.000 1.334 170 L HN 0.633 nan 8.230 nan 0.000 0.427 171 P HA -0.005 nan 4.420 nan 0.000 0.266 171 P C 0.438 177.735 177.300 -0.004 0.000 1.193 171 P CA -0.043 63.055 63.100 -0.003 0.000 0.770 171 P CB 0.637 32.333 31.700 -0.008 0.000 0.836 172 S N 0.992 116.691 115.700 -0.002 0.000 2.419 172 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 172 S C 1.210 175.804 174.600 -0.009 0.000 1.016 172 S CA 1.195 59.394 58.200 -0.003 0.000 0.974 172 S CB -0.689 62.511 63.200 0.000 0.000 0.786 172 S HN 0.442 nan 8.310 nan 0.000 0.492 173 E N 1.339 121.533 120.200 -0.011 0.000 2.285 173 E HA 0.184 4.534 4.350 -0.000 0.000 0.194 173 E C 0.343 176.930 176.600 -0.021 0.000 0.997 173 E CA 0.108 56.500 56.400 -0.015 0.000 0.845 173 E CB -0.452 29.240 29.700 -0.013 0.000 0.782 173 E HN 0.357 nan 8.360 nan 0.000 0.491 174 V N 2.467 122.368 119.914 -0.022 0.000 2.585 174 V HA -0.061 4.059 4.120 -0.000 0.000 0.296 174 V C 0.451 176.520 176.094 -0.042 0.000 1.035 174 V CA -0.051 62.230 62.300 -0.031 0.000 1.084 174 V CB 0.983 32.790 31.823 -0.028 0.000 0.953 174 V HN 0.226 nan 8.190 nan 0.000 0.483 175 Q N 4.200 123.964 119.800 -0.059 0.000 2.307 175 Q HA 0.272 4.612 4.340 -0.000 0.000 0.261 175 Q C -0.922 175.014 176.000 -0.107 0.000 1.051 175 Q CA -0.628 55.129 55.803 -0.077 0.000 0.911 175 Q CB 0.608 29.294 28.738 -0.086 0.000 1.227 175 Q HN 0.611 nan 8.270 nan 0.000 0.418 176 I N 4.521 125.040 120.570 -0.084 0.000 2.371 176 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 176 I C 0.092 176.142 176.117 -0.111 0.000 1.028 176 I CA 0.207 61.453 61.300 -0.091 0.000 1.345 176 I CB 1.229 39.203 38.000 -0.043 0.000 1.407 176 I HN 0.542 nan 8.210 nan 0.000 0.501 177 R N 5.986 126.387 120.500 -0.164 0.000 2.360 177 R HA 0.656 4.996 4.340 -0.000 0.000 0.318 177 R C -1.678 174.583 176.300 -0.066 0.000 0.950 177 R CA -0.568 55.452 56.100 -0.135 0.000 0.837 177 R CB 1.230 31.410 30.300 -0.199 0.000 1.165 177 R HN 0.415 nan 8.270 nan 0.000 0.458 178 V N 3.753 123.635 119.914 -0.053 0.000 2.465 178 V HA 0.505 4.625 4.120 -0.000 0.000 0.279 178 V C 0.106 176.165 176.094 -0.059 0.000 1.045 178 V CA -0.546 61.731 62.300 -0.039 0.000 0.938 178 V CB 1.345 33.137 31.823 -0.051 0.000 0.986 178 V HN 0.900 nan 8.190 nan 0.000 0.467 179 A N 3.523 126.292 122.820 -0.085 0.000 2.271 179 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 179 A C -0.514 177.049 177.584 -0.035 0.000 1.245 179 A CA -0.453 51.466 52.037 -0.197 0.000 0.857 179 A CB 0.633 19.251 19.000 -0.637 0.000 1.175 179 A HN 0.753 nan 8.150 nan 0.000 0.512 180 D N 2.723 123.146 120.400 0.039 0.000 2.427 180 D HA 0.314 4.954 4.640 -0.000 0.000 0.226 180 D C -0.089 176.341 176.300 0.216 0.000 1.076 180 D CA -0.118 53.946 54.000 0.106 0.000 0.849 180 D CB 0.915 41.742 40.800 0.046 0.000 1.052 180 D HN 0.342 nan 8.370 nan 0.000 0.515 181 S N 3.483 119.366 115.700 0.305 0.000 3.483 181 S HA 0.093 4.562 4.470 -0.000 0.000 0.274 181 S C 1.006 175.710 174.600 0.173 0.000 1.289 181 S CA -0.898 57.480 58.200 0.298 0.000 0.938 181 S CB -0.166 63.215 63.200 0.300 0.000 1.453 181 S HN 0.506 nan 8.310 nan 0.000 0.494 182 N N 1.908 120.684 118.700 0.126 0.000 2.280 182 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 182 N C 0.433 175.980 175.510 0.061 0.000 1.109 182 N CA 0.046 53.148 53.050 0.087 0.000 0.855 182 N CB 0.092 38.617 38.487 0.063 0.000 0.974 182 N HN 0.469 nan 8.380 nan 0.000 0.482 183 Q N 0.757 120.580 119.800 0.039 0.000 3.098 183 Q HA 0.345 4.685 4.340 -0.000 0.000 0.207 183 Q C 0.527 176.495 176.000 -0.052 0.000 1.156 183 Q CA -0.407 55.384 55.803 -0.019 0.000 0.413 183 Q CB 0.180 28.888 28.738 -0.049 0.000 5.398 183 Q HN 0.052 nan 8.270 nan 0.000 0.298 184 K N 0.510 120.806 120.400 -0.174 0.000 2.404 184 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 184 K C 0.020 176.566 176.600 -0.090 0.000 1.023 184 K CA 0.210 56.342 56.287 -0.258 0.000 1.094 184 K CB 0.405 32.562 32.500 -0.571 0.000 0.841 184 K HN 0.272 nan 8.250 nan 0.000 0.523 185 T N 1.871 116.333 114.554 -0.153 0.000 2.897 185 T HA 0.257 4.607 4.350 -0.000 0.000 0.294 185 T C -0.011 174.459 174.700 -0.385 0.000 1.004 185 T CA -0.402 61.515 62.100 -0.306 0.000 1.106 185 T CB 0.882 69.496 68.868 -0.425 0.000 0.949 185 T HN -0.023 nan 8.240 nan 0.000 0.520 186 R N 1.802 122.031 120.500 -0.452 0.000 2.750 186 R HA 0.501 4.841 4.340 -0.000 0.000 0.281 186 R C -1.413 174.595 176.300 -0.488 0.000 0.972 186 R CA -0.664 55.246 56.100 -0.317 0.000 0.912 186 R CB 1.545 31.843 30.300 -0.003 0.000 1.187 186 R HN 0.615 nan 8.270 nan 0.000 0.464 187 Y N 2.069 122.346 120.300 -0.039 0.000 2.524 187 Y HA 0.573 5.123 4.550 -0.000 0.000 0.344 187 Y C 0.584 176.424 175.900 -0.100 0.000 1.012 187 Y CA -1.225 56.825 58.100 -0.083 0.000 1.068 187 Y CB 1.783 40.212 38.460 -0.053 0.000 1.249 187 Y HN 0.345 nan 8.280 nan 0.000 0.468 188 I N -0.353 120.254 120.570 0.063 0.000 2.686 188 I HA 0.646 4.815 4.170 -0.000 0.000 0.295 188 I C -1.485 174.614 176.117 -0.031 0.000 1.114 188 I CA -1.311 59.978 61.300 -0.018 0.000 1.038 188 I CB 1.106 39.077 38.000 -0.048 0.000 1.238 188 I HN 0.347 nan 8.210 nan 0.000 0.420 189 V N 5.872 125.768 119.914 -0.030 0.000 2.439 189 V HA 0.379 4.499 4.120 -0.000 0.000 0.282 189 V C 0.438 176.515 176.094 -0.027 0.000 1.039 189 V CA -0.514 61.765 62.300 -0.035 0.000 0.913 189 V CB 1.525 33.366 31.823 0.031 0.000 0.983 189 V HN 0.839 nan 8.190 nan 0.000 0.460 190 M N 9.037 128.618 119.600 -0.032 0.000 2.152 190 M HA 0.389 4.869 4.480 -0.000 0.000 0.354 190 M C -2.458 173.914 176.300 0.120 0.000 1.173 190 M CA -1.795 53.497 55.300 -0.013 0.000 1.110 190 M CB 1.299 33.874 32.600 -0.041 0.000 1.366 190 M HN 0.405 nan 8.290 nan 0.000 0.415 191 P HA 0.116 nan 4.420 nan 0.000 0.274 191 P C -0.504 177.050 177.300 0.423 0.000 1.256 191 P CA -0.321 62.939 63.100 0.267 0.000 0.795 191 P CB 0.581 32.430 31.700 0.249 0.000 1.038 192 V N -1.176 118.884 119.914 0.244 0.000 2.811 192 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 192 V C 0.726 176.763 176.094 -0.095 0.000 1.063 192 V CA -0.726 61.644 62.300 0.116 0.000 1.088 192 V CB -0.133 31.692 31.823 0.003 0.000 0.982 192 V HN 0.519 nan 8.190 nan 0.000 0.485 193 R N 5.565 125.670 120.500 -0.658 0.000 2.449 193 R HA 0.322 4.662 4.340 -0.000 0.000 0.296 193 R C -2.091 173.796 176.300 -0.688 0.000 1.047 193 R CA -1.172 54.074 56.100 -1.423 0.000 1.018 193 R CB 0.540 29.804 30.300 -1.727 0.000 0.962 193 R HN 0.821 nan 8.270 nan 0.000 0.428 194 P HA 0.074 nan 4.420 nan 0.000 0.274 194 P C -0.962 176.114 177.300 -0.372 0.000 1.246 194 P CA -0.250 62.646 63.100 -0.339 0.000 0.795 194 P CB 0.800 32.359 31.700 -0.235 0.000 1.006 195 E N -0.608 119.433 120.200 -0.264 0.000 2.392 195 E HA 0.372 4.721 4.350 -0.000 0.000 0.256 195 E C 0.840 177.271 176.600 -0.282 0.000 1.145 195 E CA 0.211 56.464 56.400 -0.244 0.000 0.929 195 E CB -0.149 29.457 29.700 -0.157 0.000 0.998 195 E HN 0.787 nan 8.360 nan 0.000 0.442 196 G N 0.922 109.564 108.800 -0.263 0.000 2.137 196 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.237 196 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.237 196 G C 0.489 175.064 174.900 -0.542 0.000 1.002 196 G CA 0.553 45.501 45.100 -0.253 0.000 0.702 196 G HN 0.599 nan 8.290 nan 0.000 0.515 197 T N -2.444 111.663 114.554 -0.745 0.000 3.339 197 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 197 T C -0.034 174.261 174.700 -0.675 0.000 1.012 197 T CA 0.040 61.273 62.100 -1.446 0.000 0.937 197 T CB 0.695 68.779 68.868 -1.308 0.000 1.164 197 T HN 0.211 nan 8.240 nan 0.000 0.509 198 D N 1.919 122.151 120.400 -0.279 0.000 2.425 198 D HA 0.369 5.009 4.640 -0.000 0.000 0.247 198 D C 1.516 177.901 176.300 0.141 0.000 1.147 198 D CA 1.546 55.514 54.000 -0.052 0.000 0.879 198 D CB 1.027 41.810 40.800 -0.028 0.000 1.179 198 D HN 0.534 nan 8.370 nan 0.000 0.456 199 G N 2.092 110.976 108.800 0.140 0.000 2.212 199 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 199 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 199 G C 0.075 175.148 174.900 0.290 0.000 0.978 199 G CA -0.069 45.142 45.100 0.185 0.000 0.632 199 G HN 0.445 nan 8.290 nan 0.000 0.537 200 W N 2.185 123.500 121.300 0.025 0.000 2.209 200 W HA 0.474 5.133 4.660 -0.000 0.000 0.344 200 W C 1.489 178.039 176.519 0.052 0.000 1.285 200 W CA 0.545 57.914 57.345 0.040 0.000 1.267 200 W CB 0.036 29.528 29.460 0.052 0.000 1.167 200 W HN 0.446 nan 8.180 nan 0.000 0.574 201 T N -1.536 113.142 114.554 0.206 0.000 2.847 201 T HA 0.138 4.488 4.350 -0.000 0.000 0.279 201 T C 1.049 175.851 174.700 0.170 0.000 0.984 201 T CA -0.446 61.735 62.100 0.135 0.000 0.988 201 T CB 1.347 70.244 68.868 0.048 0.000 1.040 201 T HN 0.625 nan 8.240 nan 0.000 0.528 202 E N 0.376 120.648 120.200 0.120 0.000 2.058 202 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 202 E C 1.307 177.966 176.600 0.100 0.000 0.997 202 E CA 1.809 58.277 56.400 0.113 0.000 0.801 202 E CB -0.195 29.537 29.700 0.053 0.000 0.746 202 E HN 0.685 nan 8.360 nan 0.000 0.450 203 D N 0.293 120.728 120.400 0.058 0.000 2.117 203 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 203 D C 2.095 178.425 176.300 0.050 0.000 0.987 203 D CA 1.089 55.109 54.000 0.033 0.000 0.829 203 D CB -0.183 40.617 40.800 -0.001 0.000 0.961 203 D HN 0.420 nan 8.370 nan 0.000 0.460 204 Q N 0.255 120.085 119.800 0.050 0.000 2.079 204 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 204 Q C 2.616 178.800 176.000 0.306 0.000 0.974 204 Q CA 0.675 56.483 55.803 0.009 0.000 0.840 204 Q CB -0.042 28.555 28.738 -0.236 0.000 0.898 204 Q HN 0.301 nan 8.270 nan 0.000 0.430 205 L N 0.308 121.800 121.223 0.448 0.000 2.027 205 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 205 L C 2.547 179.630 176.870 0.355 0.000 1.074 205 L CA 0.993 56.172 54.840 0.565 0.000 0.745 205 L CB -0.645 41.761 42.059 0.577 0.000 0.898 205 L HN 0.206 nan 8.230 nan 0.000 0.433 206 A N -0.358 122.569 122.820 0.178 0.000 2.024 206 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 206 A C 2.224 179.859 177.584 0.085 0.000 1.164 206 A CA 1.854 53.927 52.037 0.060 0.000 0.643 206 A CB -0.550 18.460 19.000 0.016 0.000 0.806 206 A HN 0.516 nan 8.150 nan 0.000 0.451 207 E N 0.170 120.445 120.200 0.125 0.000 2.204 207 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 207 E C 1.646 178.332 176.600 0.143 0.000 0.989 207 E CA 1.309 57.771 56.400 0.105 0.000 0.824 207 E CB -0.226 29.519 29.700 0.076 0.000 0.756 207 E HN 0.843 nan 8.360 nan 0.000 0.477 208 I N -2.163 118.543 120.570 0.227 0.000 3.883 208 I HA 0.159 4.329 4.170 -0.000 0.000 0.326 208 I C -0.022 176.210 176.117 0.192 0.000 1.283 208 I CA -0.266 61.172 61.300 0.230 0.000 1.161 208 I CB 0.882 39.072 38.000 0.315 0.000 1.012 208 I HN -0.222 nan 8.210 nan 0.000 0.421 209 V N 3.863 123.864 119.914 0.144 0.000 2.258 209 V HA 0.161 4.280 4.120 -0.000 0.000 0.258 209 V C 0.933 177.058 176.094 0.051 0.000 1.121 209 V CA -0.086 62.263 62.300 0.081 0.000 0.942 209 V CB -0.119 31.676 31.823 -0.048 0.000 1.170 209 V HN 0.540 nan 8.190 nan 0.000 0.487 210 T N 1.176 115.774 114.554 0.074 0.000 2.754 210 T HA 0.213 4.563 4.350 -0.000 0.000 0.286 210 T C 1.337 176.070 174.700 0.055 0.000 0.997 210 T CA -0.356 61.783 62.100 0.064 0.000 0.982 210 T CB 1.157 70.075 68.868 0.084 0.000 1.027 210 T HN 0.478 nan 8.240 nan 0.000 0.529 211 R N 0.278 120.813 120.500 0.059 0.000 2.083 211 R HA -0.164 4.175 4.340 -0.000 0.000 0.237 211 R C 1.451 177.808 176.300 0.096 0.000 1.137 211 R CA 2.205 58.343 56.100 0.063 0.000 0.951 211 R CB -0.720 29.626 30.300 0.078 0.000 0.851 211 R HN 0.723 nan 8.270 nan 0.000 0.434 212 D N 0.079 120.560 120.400 0.133 0.000 2.144 212 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 212 D C 1.933 178.292 176.300 0.099 0.000 0.984 212 D CA 1.225 55.318 54.000 0.155 0.000 0.834 212 D CB -0.425 40.468 40.800 0.154 0.000 0.955 212 D HN 0.335 nan 8.370 nan 0.000 0.465 213 C N 0.174 119.525 119.300 0.085 0.000 2.440 213 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 213 C C 2.769 177.795 174.990 0.061 0.000 1.295 213 C CA 0.081 59.146 59.018 0.079 0.000 1.738 213 C CB -1.031 26.764 27.740 0.092 0.000 1.987 213 C HN 0.341 nan 8.230 nan 0.000 0.492 214 L N 0.082 121.328 121.223 0.038 0.000 2.376 214 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 214 L C 2.163 179.039 176.870 0.010 0.000 1.133 214 L CA 1.138 55.978 54.840 -0.000 0.000 0.816 214 L CB -0.335 41.700 42.059 -0.040 0.000 0.933 214 L HN 0.375 nan 8.230 nan 0.000 0.449 215 I N -1.224 119.381 120.570 0.059 0.000 2.867 215 I HA 0.061 4.230 4.170 -0.000 0.000 0.265 215 I C 1.688 177.894 176.117 0.148 0.000 1.162 215 I CA 0.936 62.308 61.300 0.119 0.000 1.471 215 I CB 0.129 38.248 38.000 0.200 0.000 1.123 215 I HN 0.372 nan 8.210 nan 0.000 0.440 216 G N 0.596 109.460 108.800 0.106 0.000 2.211 216 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.201 216 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.201 216 G C 0.920 175.840 174.900 0.034 0.000 0.997 216 G CA 0.220 45.374 45.100 0.090 0.000 0.652 216 G HN 0.248 nan 8.290 nan 0.000 0.500 217 V N -1.906 117.980 119.914 -0.047 0.000 3.573 217 V HA 0.731 4.851 4.120 -0.000 0.000 0.270 217 V C 0.835 176.848 176.094 -0.137 0.000 1.221 217 V CA 1.250 63.381 62.300 -0.282 0.000 1.163 217 V CB -0.309 30.922 31.823 -0.986 0.000 0.847 217 V HN 2.002 nan 8.190 nan 0.000 0.468 218 A N -0.019 122.792 122.820 -0.015 0.000 2.610 218 A HA 0.825 5.144 4.320 -0.000 0.000 0.291 218 A C -0.764 176.860 177.584 0.066 0.000 1.086 218 A CA -0.020 52.042 52.037 0.041 0.000 0.677 218 A CB 1.894 20.930 19.000 0.061 0.000 1.278 218 A HN 1.265 nan 8.150 nan 0.000 0.414 219 V N -1.166 118.792 119.914 0.074 0.000 2.815 219 V HA 0.884 5.004 4.120 -0.000 0.000 0.314 219 V C -2.694 173.460 176.094 0.100 0.000 1.064 219 V CA -2.323 60.030 62.300 0.088 0.000 0.952 219 V CB 1.523 33.387 31.823 0.067 0.000 1.020 219 V HN 0.790 nan 8.190 nan 0.000 0.439 220 P HA 0.400 nan 4.420 nan 0.000 0.275 220 P C -1.103 176.251 177.300 0.090 0.000 1.227 220 P CA -0.191 63.002 63.100 0.154 0.000 0.781 220 P CB 0.836 32.707 31.700 0.285 0.000 0.906 221 K N 3.151 123.606 120.400 0.091 0.000 2.513 221 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 221 K C -2.751 173.904 176.600 0.092 0.000 0.939 221 K CA -2.261 54.058 56.287 0.053 0.000 0.793 221 K CB 2.055 34.586 32.500 0.052 0.000 1.241 221 K HN 0.221 nan 8.250 nan 0.000 0.431 222 P HA -0.039 nan 4.420 nan 0.000 0.264 222 P C 0.617 178.046 177.300 0.214 0.000 1.193 222 P CA 1.051 64.272 63.100 0.200 0.000 0.763 222 P CB 0.578 32.330 31.700 0.087 0.000 0.810 223 G N 2.435 111.394 108.800 0.264 0.000 2.217 223 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 223 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 223 G C -0.019 174.953 174.900 0.119 0.000 0.990 223 G CA -0.365 44.829 45.100 0.157 0.000 0.627 223 G HN 0.465 nan 8.290 nan 0.000 0.522 224 I N 2.394 123.042 120.570 0.128 0.000 2.330 224 I HA 0.493 4.662 4.170 -0.000 0.000 0.286 224 I C 1.160 177.345 176.117 0.112 0.000 1.025 224 I CA 0.370 61.732 61.300 0.103 0.000 1.197 224 I CB 1.751 39.807 38.000 0.093 0.000 1.358 224 I HN 0.227 nan 8.210 nan 0.000 0.467 225 T N 2.438 117.047 114.554 0.091 0.000 3.182 225 T HA 0.469 4.819 4.350 -0.000 0.000 0.277 225 T C 0.131 174.871 174.700 0.067 0.000 1.013 225 T CA -0.223 61.928 62.100 0.085 0.000 0.900 225 T CB -0.388 68.521 68.868 0.068 0.000 1.098 225 T HN 0.293 nan 8.240 nan 0.000 0.543 226 V N -2.176 117.779 119.914 0.069 0.000 3.114 226 V HA 0.646 4.765 4.120 -0.000 0.000 0.308 226 V C -1.028 175.112 176.094 0.077 0.000 1.168 226 V CA -1.590 60.748 62.300 0.064 0.000 1.015 226 V CB 1.593 33.447 31.823 0.052 0.000 1.050 226 V HN 0.094 nan 8.190 nan 0.000 0.433 227 N N 1.467 120.219 118.700 0.086 0.000 2.381 227 N HA 0.389 5.129 4.740 -0.000 0.000 0.241 227 N C 0.448 176.018 175.510 0.099 0.000 1.279 227 N CA 0.581 53.697 53.050 0.110 0.000 0.896 227 N CB 1.099 39.672 38.487 0.143 0.000 1.118 227 N HN 1.277 nan 8.380 nan 0.000 0.438 228 A N 1.079 123.962 122.820 0.105 0.000 2.531 228 A HA -0.028 4.292 4.320 -0.000 0.000 0.236 228 A C 0.719 178.346 177.584 0.073 0.000 1.062 228 A CA -0.011 52.075 52.037 0.082 0.000 0.760 228 A CB -0.013 19.038 19.000 0.084 0.000 0.995 228 A HN 0.642 nan 8.150 nan 0.000 0.501 229 K N 1.898 122.329 120.400 0.051 0.000 2.368 229 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 229 K C 0.097 176.714 176.600 0.027 0.000 1.035 229 K CA 0.012 56.324 56.287 0.042 0.000 0.973 229 K CB 0.243 32.761 32.500 0.031 0.000 0.957 229 K HN 0.859 nan 8.250 nan 0.000 0.474 230 R N 2.930 123.451 120.500 0.034 0.000 2.774 230 R HA 0.488 4.828 4.340 -0.000 0.000 0.272 230 R C -2.777 173.539 176.300 0.026 0.000 1.000 230 R CA -1.997 54.110 56.100 0.012 0.000 0.906 230 R CB -0.032 30.266 30.300 -0.003 0.000 1.227 230 R HN 0.368 nan 8.270 nan 0.000 0.468 231 P HA -0.004 nan 4.420 nan 0.000 0.266 231 P C -1.046 176.279 177.300 0.042 0.000 1.186 231 P CA -0.269 62.843 63.100 0.021 0.000 0.767 231 P CB 0.486 32.192 31.700 0.010 0.000 0.820 232 V N 3.967 123.903 119.914 0.037 0.000 2.443 232 V HA 0.191 4.311 4.120 -0.000 0.000 0.293 232 V C -0.216 175.897 176.094 0.031 0.000 1.021 232 V CA -0.774 61.551 62.300 0.041 0.000 0.848 232 V CB 1.542 33.387 31.823 0.036 0.000 0.998 232 V HN 0.380 nan 8.190 nan 0.000 0.424 233 L N 6.402 127.645 121.223 0.033 0.000 2.313 233 L HA 0.413 4.753 4.340 -0.000 0.000 0.282 233 L C 0.364 177.244 176.870 0.018 0.000 1.092 233 L CA 0.347 55.202 54.840 0.024 0.000 0.831 233 L CB 0.380 42.455 42.059 0.026 0.000 1.159 233 L HN 0.538 nan 8.230 nan 0.000 0.442 234 K N 3.982 124.391 120.400 0.016 0.000 2.237 234 K HA 0.595 4.915 4.320 -0.000 0.000 0.270 234 K C -0.248 176.358 176.600 0.010 0.000 1.015 234 K CA -0.365 55.930 56.287 0.013 0.000 0.949 234 K CB 0.917 33.425 32.500 0.014 0.000 0.976 234 K HN 0.793 nan 8.250 nan 0.000 0.472 235 A N 1.456 124.281 122.820 0.008 0.000 2.279 235 A HA 0.090 4.410 4.320 -0.000 0.000 0.303 235 A C 0.829 178.421 177.584 0.013 0.000 1.108 235 A CA -0.475 51.566 52.037 0.005 0.000 0.830 235 A CB 0.630 19.630 19.000 0.000 0.000 1.106 235 A HN 0.909 nan 8.150 nan 0.000 0.493 236 N N 0.118 118.829 118.700 0.019 0.000 2.142 236 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 236 N C 0.750 176.275 175.510 0.025 0.000 1.023 236 N CA 1.584 54.650 53.050 0.027 0.000 0.852 236 N CB 0.038 38.549 38.487 0.040 0.000 0.998 236 N HN 0.601 nan 8.380 nan 0.000 0.424 237 R N 0.132 120.646 120.500 0.023 0.000 2.718 237 R HA 0.239 4.578 4.340 -0.000 0.000 0.266 237 R C -2.257 174.053 176.300 0.018 0.000 1.776 237 R CA -1.204 54.909 56.100 0.022 0.000 1.567 237 R CB 0.781 31.099 30.300 0.029 0.000 1.336 237 R HN 0.292 nan 8.270 nan 0.000 0.619 238 P HA 0.203 nan 4.420 nan 0.000 0.338 238 P C 0.203 177.511 177.300 0.013 0.000 1.417 238 P CA -0.192 62.915 63.100 0.011 0.000 0.868 238 P CB 0.272 31.979 31.700 0.010 0.000 2.131 239 V N 0.000 119.922 119.914 0.014 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.309 62.300 0.015 0.000 1.235 239 V CB 0.000 31.830 31.823 0.011 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556