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 1zlv_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSXXX XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNXXXLTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.033 0.000 1.382 1 E CA 0.000 56.411 56.400 0.019 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 V N 2.368 122.288 119.914 0.009 0.000 2.475 2 V HA 0.117 4.243 4.120 0.009 0.000 0.292 2 V C 0.096 176.218 176.094 0.046 0.000 1.003 2 V CA 1.017 63.326 62.300 0.015 0.000 1.120 2 V CB -0.488 31.196 31.823 -0.231 0.000 0.937 2 V HN 0.323 nan 8.190 nan 0.000 0.476 3 Q N 4.308 124.194 119.800 0.143 0.000 2.377 3 Q HA 0.777 5.122 4.340 0.009 0.000 0.271 3 Q C -1.459 174.637 176.000 0.160 0.000 1.077 3 Q CA -0.788 55.084 55.803 0.114 0.000 0.820 3 Q CB 2.618 31.401 28.738 0.075 0.000 1.347 3 Q HN 0.540 nan 8.270 nan 0.000 0.444 4 L N 0.804 122.091 121.223 0.106 0.000 2.370 4 L HA 0.722 5.068 4.340 0.009 0.000 0.266 4 L C -1.249 175.655 176.870 0.056 0.000 1.002 4 L CA -0.753 54.126 54.840 0.066 0.000 0.818 4 L CB 2.421 44.503 42.059 0.038 0.000 1.325 4 L HN 0.364 nan 8.230 nan 0.000 0.418 5 V N 1.059 120.994 119.914 0.036 0.000 2.567 5 V HA 0.409 4.535 4.120 0.009 0.000 0.298 5 V C -0.706 175.434 176.094 0.077 0.000 1.047 5 V CA -0.802 61.536 62.300 0.063 0.000 0.880 5 V CB 1.758 33.618 31.823 0.061 0.000 1.009 5 V HN 0.681 nan 8.190 nan 0.000 0.429 6 E N 1.874 122.139 120.200 0.108 0.000 2.343 6 E HA 0.717 5.072 4.350 0.009 0.000 0.269 6 E C -0.276 176.405 176.600 0.136 0.000 1.047 6 E CA -0.027 56.476 56.400 0.171 0.000 0.874 6 E CB 1.316 31.163 29.700 0.245 0.000 1.033 6 E HN 0.625 nan 8.360 nan 0.000 0.409 7 S N -0.051 115.731 115.700 0.137 0.000 2.595 7 S HA 0.691 5.167 4.470 0.009 0.000 0.281 7 S C 0.354 174.982 174.600 0.046 0.000 1.117 7 S CA -0.244 58.002 58.200 0.077 0.000 0.873 7 S CB 1.819 65.056 63.200 0.062 0.000 1.108 7 S HN 0.794 nan 8.310 nan 0.000 0.477 8 G N 0.613 109.416 108.800 0.005 0.000 2.179 8 G HA2 -0.107 3.858 3.960 0.009 0.000 0.220 8 G HA3 -0.107 3.858 3.960 0.009 0.000 0.220 8 G C 0.426 175.281 174.900 -0.076 0.000 0.990 8 G CA -0.231 44.846 45.100 -0.039 0.000 0.646 8 G HN 1.116 nan 8.290 nan 0.000 0.517 9 G N -0.210 108.558 108.800 -0.054 0.000 2.554 9 G HA2 0.691 4.657 3.960 0.009 0.000 0.238 9 G HA3 0.691 4.657 3.960 0.009 0.000 0.238 9 G C 0.656 175.517 174.900 -0.065 0.000 1.259 9 G CA 1.041 46.099 45.100 -0.071 0.000 0.843 9 G HN 1.660 nan 8.290 nan 0.000 0.582 10 G N -0.725 108.030 108.800 -0.074 0.000 2.335 10 G HA2 0.419 4.385 3.960 0.009 0.000 0.291 10 G HA3 0.419 4.385 3.960 0.009 0.000 0.291 10 G C -1.791 173.071 174.900 -0.064 0.000 1.261 10 G CA -0.874 44.189 45.100 -0.062 0.000 0.871 10 G HN 0.861 nan 8.290 nan 0.000 0.491 11 L N 1.058 122.242 121.223 -0.065 0.000 2.272 11 L HA 0.719 5.065 4.340 0.009 0.000 0.289 11 L C 0.261 177.083 176.870 -0.080 0.000 1.032 11 L CA -0.609 54.192 54.840 -0.066 0.000 0.810 11 L CB 1.524 43.541 42.059 -0.070 0.000 1.205 11 L HN 0.749 nan 8.230 nan 0.000 0.422 12 V N 1.225 121.097 119.914 -0.070 0.000 2.960 12 V HA 0.659 4.784 4.120 0.009 0.000 0.315 12 V C -0.426 175.633 176.094 -0.058 0.000 1.087 12 V CA -1.221 61.038 62.300 -0.068 0.000 0.982 12 V CB 1.688 33.479 31.823 -0.054 0.000 1.039 12 V HN 0.490 nan 8.190 nan 0.000 0.437 13 K N 1.582 121.947 120.400 -0.059 0.000 2.126 13 K HA 0.641 4.966 4.320 0.009 0.000 0.257 13 K C 0.382 177.002 176.600 0.034 0.000 1.007 13 K CA 0.129 56.403 56.287 -0.022 0.000 0.928 13 K CB 1.445 33.940 32.500 -0.009 0.000 1.013 13 K HN 1.120 nan 8.250 nan 0.000 0.473 14 A N 0.399 123.247 122.820 0.047 0.000 2.531 14 A HA 0.351 4.677 4.320 0.009 0.000 0.236 14 A C 1.303 178.933 177.584 0.076 0.000 1.062 14 A CA 1.061 53.132 52.037 0.057 0.000 0.760 14 A CB -0.723 18.309 19.000 0.054 0.000 0.995 14 A HN 0.923 nan 8.150 nan 0.000 0.501 15 G N 1.230 110.068 108.800 0.063 0.000 2.234 15 G HA2 -0.049 3.917 3.960 0.009 0.000 0.260 15 G HA3 -0.049 3.917 3.960 0.009 0.000 0.260 15 G C 1.046 175.982 174.900 0.060 0.000 0.987 15 G CA 0.744 45.880 45.100 0.060 0.000 0.625 15 G HN 1.949 nan 8.290 nan 0.000 0.532 16 G N -0.491 108.349 108.800 0.067 0.000 2.535 16 G HA2 0.596 4.561 3.960 0.009 0.000 0.282 16 G HA3 0.596 4.561 3.960 0.009 0.000 0.282 16 G C -0.018 174.886 174.900 0.007 0.000 1.350 16 G CA 0.712 45.845 45.100 0.056 0.000 1.039 16 G HN 1.026 nan 8.290 nan 0.000 0.509 17 S N -1.339 114.349 115.700 -0.019 0.000 2.548 17 S HA 0.657 5.133 4.470 0.009 0.000 0.286 17 S C -1.269 173.266 174.600 -0.109 0.000 1.098 17 S CA -0.377 57.780 58.200 -0.071 0.000 0.930 17 S CB 1.847 65.010 63.200 -0.061 0.000 1.070 17 S HN 0.630 nan 8.310 nan 0.000 0.480 18 L N 2.165 123.277 121.223 -0.184 0.000 2.513 18 L HA 0.707 5.053 4.340 0.009 0.000 0.261 18 L C -1.643 175.061 176.870 -0.276 0.000 0.945 18 L CA -0.316 54.398 54.840 -0.209 0.000 0.848 18 L CB 1.875 43.795 42.059 -0.233 0.000 1.334 18 L HN 0.613 nan 8.230 nan 0.000 0.407 19 I N 4.558 124.998 120.570 -0.217 0.000 2.404 19 I HA 0.581 4.756 4.170 0.009 0.000 0.293 19 I C 0.038 176.041 176.117 -0.190 0.000 0.992 19 I CA -0.672 60.499 61.300 -0.214 0.000 1.149 19 I CB 1.008 38.930 38.000 -0.131 0.000 1.315 19 I HN 0.528 nan 8.210 nan 0.000 0.446 20 L N 4.030 125.097 121.223 -0.260 0.000 2.322 20 L HA 0.868 5.213 4.340 0.009 0.000 0.269 20 L C 0.349 177.232 176.870 0.021 0.000 1.012 20 L CA -0.432 54.300 54.840 -0.181 0.000 0.815 20 L CB 2.046 43.865 42.059 -0.400 0.000 1.295 20 L HN 0.854 nan 8.230 nan 0.000 0.438 21 S N -0.436 115.349 115.700 0.140 0.000 2.627 21 S HA 0.661 5.137 4.470 0.009 0.000 0.283 21 S C -1.151 173.600 174.600 0.252 0.000 1.127 21 S CA -0.837 57.433 58.200 0.116 0.000 0.863 21 S CB 1.944 65.051 63.200 -0.155 0.000 1.121 21 S HN 0.769 nan 8.310 nan 0.000 0.479 22 c N 1.917 120.616 118.600 0.165 0.000 2.381 22 c HA 0.866 5.442 4.570 0.009 0.000 0.328 22 c C 0.603 174.734 174.090 0.069 0.000 1.190 22 c CA 0.342 56.720 56.329 0.081 0.000 1.369 22 c CB -0.059 42.373 42.510 -0.132 0.000 2.029 22 c HN 1.249 nan 8.230 nan 0.000 0.448 23 G N 3.643 112.487 108.800 0.072 0.000 2.461 23 G HA2 0.744 4.709 3.960 0.009 0.000 0.329 23 G HA3 0.744 4.709 3.960 0.009 0.000 0.329 23 G C -0.490 174.286 174.900 -0.208 0.000 1.170 23 G CA 0.082 45.098 45.100 -0.140 0.000 0.935 23 G HN 1.770 nan 8.290 nan 0.000 0.492 24 V N -2.538 117.161 119.914 -0.358 0.000 3.141 24 V HA 0.947 5.073 4.120 0.009 0.000 0.312 24 V C -0.308 175.625 176.094 -0.269 0.000 1.157 24 V CA -0.872 61.233 62.300 -0.324 0.000 1.041 24 V CB 1.693 33.082 31.823 -0.724 0.000 1.071 24 V HN 0.783 nan 8.190 nan 0.000 0.441 25 S N 1.532 117.161 115.700 -0.118 0.000 2.541 25 S HA 0.615 5.091 4.470 0.009 0.000 0.280 25 S C -0.090 174.562 174.600 0.086 0.000 1.112 25 S CA -0.250 57.920 58.200 -0.050 0.000 0.925 25 S CB 1.402 64.602 63.200 0.000 0.000 1.067 25 S HN 1.097 nan 8.310 nan 0.000 0.479 26 N N 0.151 118.878 118.700 0.045 0.000 2.863 26 N HA -0.180 4.566 4.740 0.009 0.000 0.245 26 N C -0.455 175.196 175.510 0.236 0.000 1.001 26 N CA 1.957 55.073 53.050 0.110 0.000 0.901 26 N CB -1.658 36.888 38.487 0.099 0.000 1.124 26 N HN 0.708 nan 8.380 nan 0.000 0.582 27 F N -1.792 118.118 119.950 -0.066 0.000 2.685 27 F HA 0.775 5.307 4.527 0.009 0.000 0.315 27 F C -0.532 175.229 175.800 -0.064 0.000 1.126 27 F CA -1.398 56.569 58.000 -0.055 0.000 0.950 27 F CB 1.094 40.048 39.000 -0.076 0.000 1.360 27 F HN -0.363 nan 8.300 nan 0.000 0.469 28 R N 1.666 122.120 120.500 -0.076 0.000 2.474 28 R HA 0.377 4.723 4.340 0.009 0.000 0.295 28 R C 1.080 177.327 176.300 -0.087 0.000 0.980 28 R CA -0.220 55.769 56.100 -0.184 0.000 0.934 28 R CB 1.556 31.829 30.300 -0.045 0.000 1.101 28 R HN 0.920 nan 8.270 nan 0.000 0.469 29 I N -0.980 119.462 120.570 -0.214 0.000 2.676 29 I HA -0.158 4.018 4.170 0.009 0.000 0.259 29 I C 2.093 178.288 176.117 0.130 0.000 1.194 29 I CA 1.287 62.584 61.300 -0.005 0.000 1.473 29 I CB -1.321 36.608 38.000 -0.119 0.000 1.096 29 I HN 0.705 nan 8.210 nan 0.000 0.443 30 S N 2.551 118.286 115.700 0.060 0.000 2.380 30 S HA -0.206 4.270 4.470 0.009 0.000 0.229 30 S C 2.091 176.716 174.600 0.041 0.000 1.043 30 S CA 1.632 59.857 58.200 0.043 0.000 1.038 30 S CB -1.292 61.918 63.200 0.017 0.000 0.872 30 S HN 1.268 nan 8.310 nan 0.000 0.456 31 A N 0.722 123.559 122.820 0.028 0.000 2.238 31 A HA 0.287 4.613 4.320 0.009 0.000 0.208 31 A C 0.286 177.742 177.584 -0.213 0.000 1.177 31 A CA -0.054 51.920 52.037 -0.105 0.000 0.804 31 A CB -0.432 18.463 19.000 -0.174 0.000 0.823 31 A HN 0.708 nan 8.150 nan 0.000 0.482 32 H N -0.593 118.506 119.070 0.049 0.000 2.457 32 H HA 0.389 4.951 4.556 0.010 0.000 0.335 32 H C -0.159 175.182 175.328 0.021 0.000 1.115 32 H CA -0.181 55.889 56.048 0.037 0.000 1.219 32 H CB 1.092 30.892 29.762 0.064 0.000 1.471 32 H HN 0.020 nan 8.280 nan 0.000 0.491 33 T N 5.285 119.910 114.554 0.117 0.000 2.817 33 T HA 0.110 4.466 4.350 0.009 0.000 0.295 33 T C 0.212 174.924 174.700 0.021 0.000 0.958 33 T CA -0.152 61.996 62.100 0.080 0.000 1.157 33 T CB -0.047 68.869 68.868 0.080 0.000 0.898 33 T HN 0.267 nan 8.240 nan 0.000 0.536 34 M N 3.773 123.366 119.600 -0.012 0.000 2.404 34 M HA 0.465 4.950 4.480 0.009 0.000 0.338 34 M C -0.164 176.027 176.300 -0.182 0.000 1.150 34 M CA -0.828 54.389 55.300 -0.139 0.000 1.016 34 M CB 1.415 33.951 32.600 -0.107 0.000 1.672 34 M HN 0.468 nan 8.290 nan 0.000 0.448 35 N N 0.918 119.375 118.700 -0.405 0.000 2.262 35 N HA 0.596 5.342 4.740 0.009 0.000 0.295 35 N C -1.812 173.411 175.510 -0.479 0.000 1.161 35 N CA -0.474 52.391 53.050 -0.309 0.000 0.767 35 N CB 1.518 39.750 38.487 -0.425 0.000 1.499 35 N HN 0.478 nan 8.380 nan 0.000 0.476 36 W N 0.734 122.010 121.300 -0.040 0.000 2.520 36 W HA 0.701 5.367 4.660 0.010 0.000 0.323 36 W C -0.659 175.901 176.519 0.068 0.000 1.062 36 W CA -0.553 56.816 57.345 0.040 0.000 1.215 36 W CB 1.137 30.670 29.460 0.121 0.000 1.340 36 W HN 0.019 nan 8.180 nan 0.000 0.516 37 V N 3.418 123.578 119.914 0.409 0.000 3.040 37 V HA 0.674 4.800 4.120 0.009 0.000 0.312 37 V C -0.414 175.916 176.094 0.393 0.000 1.115 37 V CA -1.515 61.045 62.300 0.434 0.000 0.998 37 V CB 2.185 34.362 31.823 0.590 0.000 1.042 37 V HN 0.567 nan 8.190 nan 0.000 0.433 38 R N 2.055 122.682 120.500 0.211 0.000 2.673 38 R HA 0.745 5.091 4.340 0.009 0.000 0.281 38 R C -1.069 175.313 176.300 0.136 0.000 0.991 38 R CA -0.941 55.124 56.100 -0.058 0.000 0.896 38 R CB 2.420 32.310 30.300 -0.682 0.000 1.201 38 R HN 0.686 nan 8.270 nan 0.000 0.457 39 R N 2.751 123.360 120.500 0.181 0.000 2.338 39 R HA 0.337 4.682 4.340 0.009 0.000 0.317 39 R C -0.128 176.220 176.300 0.080 0.000 0.968 39 R CA -0.657 55.551 56.100 0.180 0.000 0.849 39 R CB 1.545 32.011 30.300 0.276 0.000 1.128 39 R HN 0.632 nan 8.270 nan 0.000 0.448 40 V N 2.640 122.593 119.914 0.064 0.000 3.036 40 V HA 0.434 4.560 4.120 0.009 0.000 0.308 40 V C -1.853 174.274 176.094 0.054 0.000 1.070 40 V CA -1.762 60.568 62.300 0.051 0.000 1.056 40 V CB 1.152 33.002 31.823 0.047 0.000 1.084 40 V HN 0.679 nan 8.190 nan 0.000 0.471 41 P HA -0.126 nan 4.420 nan 0.000 0.218 41 P C 1.671 178.994 177.300 0.038 0.000 1.154 41 P CA 2.259 65.385 63.100 0.044 0.000 0.872 41 P CB -0.213 31.511 31.700 0.040 0.000 0.790 42 G N -1.749 107.073 108.800 0.036 0.000 2.462 42 G HA2 -0.031 3.934 3.960 0.009 0.000 0.220 42 G HA3 -0.031 3.934 3.960 0.009 0.000 0.220 42 G C 1.258 176.176 174.900 0.030 0.000 1.121 42 G CA 1.194 46.313 45.100 0.031 0.000 0.758 42 G HN 0.524 nan 8.290 nan 0.000 0.559 43 G N -1.962 106.860 108.800 0.037 0.000 2.231 43 G HA2 0.069 4.034 3.960 0.009 0.000 0.206 43 G HA3 0.069 4.034 3.960 0.009 0.000 0.206 43 G C 0.665 175.585 174.900 0.034 0.000 0.996 43 G CA 0.215 45.335 45.100 0.033 0.000 0.645 43 G HN 1.136 nan 8.290 nan 0.000 0.498 44 G N -0.231 108.593 108.800 0.040 0.000 2.477 44 G HA2 0.658 4.624 3.960 0.009 0.000 0.304 44 G HA3 0.658 4.624 3.960 0.009 0.000 0.304 44 G C -0.067 174.876 174.900 0.071 0.000 1.175 44 G CA -0.736 44.390 45.100 0.044 0.000 0.907 44 G HN 0.561 nan 8.290 nan 0.000 0.509 45 L N 0.273 121.547 121.223 0.086 0.000 2.325 45 L HA 0.463 4.809 4.340 0.009 0.000 0.279 45 L C -0.060 176.909 176.870 0.165 0.000 1.054 45 L CA -0.502 54.425 54.840 0.144 0.000 0.804 45 L CB 1.684 43.844 42.059 0.167 0.000 1.200 45 L HN 0.510 nan 8.230 nan 0.000 0.436 46 E N 1.684 121.999 120.200 0.192 0.000 2.224 46 E HA 0.128 4.484 4.350 0.009 0.000 0.265 46 E C -1.461 175.317 176.600 0.297 0.000 0.878 46 E CA -0.745 55.781 56.400 0.210 0.000 0.759 46 E CB 1.982 31.758 29.700 0.127 0.000 1.164 46 E HN 0.401 nan 8.360 nan 0.000 0.414 47 W N 4.258 125.668 121.300 0.182 0.000 2.223 47 W HA 0.059 4.725 4.660 0.010 0.000 0.334 47 W C -0.230 176.411 176.519 0.203 0.000 1.334 47 W CA 0.296 57.775 57.345 0.223 0.000 1.246 47 W CB 0.577 30.153 29.460 0.194 0.000 1.184 47 W HN 0.361 nan 8.180 nan 0.000 0.563 48 V N 4.585 124.166 119.914 -0.555 0.000 2.911 48 V HA 0.497 4.623 4.120 0.009 0.000 0.237 48 V C 0.651 176.205 176.094 -0.899 0.000 1.156 48 V CA 0.830 62.839 62.300 -0.484 0.000 1.180 48 V CB -0.397 31.465 31.823 0.066 0.000 0.932 48 V HN 0.759 nan 8.190 nan 0.000 0.483 49 A N -0.651 121.632 122.820 -0.894 0.000 2.599 49 A HA 0.745 5.071 4.320 0.009 0.000 0.294 49 A C -0.911 176.707 177.584 0.055 0.000 1.055 49 A CA 0.153 51.918 52.037 -0.453 0.000 0.683 49 A CB 1.772 20.774 19.000 0.004 0.000 1.278 49 A HN 0.181 nan 8.150 nan 0.000 0.412 50 S N 0.174 115.986 115.700 0.187 0.000 2.547 50 S HA 0.786 5.262 4.470 0.009 0.000 0.281 50 S C -1.018 173.664 174.600 0.138 0.000 1.118 50 S CA -0.106 58.278 58.200 0.307 0.000 0.947 50 S CB 1.260 64.768 63.200 0.513 0.000 1.053 50 S HN 2.189 nan 8.310 nan 0.000 0.482 51 I N 2.660 123.306 120.570 0.127 0.000 3.294 51 I HA 0.828 5.003 4.170 0.009 0.000 0.311 51 I C 0.089 176.275 176.117 0.114 0.000 1.111 51 I CA -0.184 61.184 61.300 0.113 0.000 0.976 51 I CB 1.691 39.766 38.000 0.125 0.000 1.260 51 I HN 1.074 nan 8.210 nan 0.000 0.474 52 T N 0.144 114.739 114.554 0.069 0.000 2.909 52 T HA 0.470 4.826 4.350 0.009 0.000 0.289 52 T C 0.547 175.255 174.700 0.013 0.000 1.005 52 T CA 0.507 62.630 62.100 0.039 0.000 1.084 52 T CB 1.073 69.956 68.868 0.024 0.000 0.975 52 T HN 1.499 nan 8.240 nan 0.000 0.509 53 S N 1.157 116.864 115.700 0.011 0.000 3.270 53 S HA -0.249 4.227 4.470 0.009 0.000 0.293 53 S C 1.042 175.634 174.600 -0.013 0.000 1.278 53 S CA 0.965 59.162 58.200 -0.005 0.000 1.038 53 S CB -2.178 61.005 63.200 -0.028 0.000 1.218 53 S HN 1.569 nan 8.310 nan 0.000 0.659 54 S N -1.252 114.453 115.700 0.009 0.000 3.419 54 S HA -0.309 4.167 4.470 0.009 0.000 0.350 54 S C 1.324 175.890 174.600 -0.056 0.000 1.128 54 S CA 1.719 59.927 58.200 0.013 0.000 0.999 54 S CB -2.206 61.019 63.200 0.042 0.000 0.923 54 S HN 0.986 nan 8.310 nan 0.000 0.522 55 T N -0.578 113.881 114.554 -0.158 0.000 2.746 55 T HA -0.052 4.304 4.350 0.009 0.000 0.267 55 T C 0.292 174.660 174.700 -0.554 0.000 1.039 55 T CA 1.174 63.035 62.100 -0.398 0.000 1.142 55 T CB -0.148 68.419 68.868 -0.502 0.000 0.866 55 T HN 0.606 nan 8.240 nan 0.000 0.444 56 Y N 0.724 121.054 120.300 0.051 0.000 2.393 56 Y HA 0.658 5.213 4.550 0.009 0.000 0.341 56 Y C 0.253 176.184 175.900 0.052 0.000 0.988 56 Y CA -1.360 56.773 58.100 0.055 0.000 1.078 56 Y CB 1.504 39.993 38.460 0.049 0.000 1.203 56 Y HN -0.143 nan 8.280 nan 0.000 0.453 57 R N 2.342 122.962 120.500 0.199 0.000 2.476 57 R HA 0.423 4.768 4.340 0.009 0.000 0.305 57 R C -1.826 174.459 176.300 -0.025 0.000 0.965 57 R CA -0.821 55.312 56.100 0.056 0.000 0.867 57 R CB 1.716 32.076 30.300 0.101 0.000 1.176 57 R HN 0.671 nan 8.270 nan 0.000 0.447 58 D N 1.449 121.747 120.400 -0.170 0.000 2.619 58 D HA 0.411 5.056 4.640 0.009 0.000 0.241 58 D C -1.240 174.903 176.300 -0.263 0.000 1.087 58 D CA -0.231 53.783 54.000 0.023 0.000 0.851 58 D CB 1.533 42.541 40.800 0.346 0.000 1.474 58 D HN 0.263 nan 8.370 nan 0.000 0.478 59 Y N 0.171 120.600 120.300 0.215 0.000 2.524 59 Y HA 0.607 5.163 4.550 0.010 0.000 0.347 59 Y C 0.292 176.114 175.900 -0.129 0.000 1.005 59 Y CA -1.570 56.444 58.100 -0.143 0.000 1.025 59 Y CB 1.657 40.085 38.460 -0.052 0.000 1.275 59 Y HN 0.437 nan 8.280 nan 0.000 0.460 60 A N 1.258 123.916 122.820 -0.269 0.000 2.520 60 A HA 0.041 4.366 4.320 0.009 0.000 0.235 60 A C 0.763 178.378 177.584 0.051 0.000 1.065 60 A CA -0.035 52.006 52.037 0.007 0.000 0.764 60 A CB 0.093 19.037 19.000 -0.092 0.000 1.002 60 A HN 0.892 nan 8.150 nan 0.000 0.502 61 D N 1.721 122.179 120.400 0.097 0.000 2.221 61 D HA -0.136 4.510 4.640 0.009 0.000 0.204 61 D C 1.985 178.270 176.300 -0.026 0.000 0.982 61 D CA 1.894 55.922 54.000 0.048 0.000 0.857 61 D CB -0.238 40.598 40.800 0.059 0.000 0.934 61 D HN 0.662 nan 8.370 nan 0.000 0.475 62 A N 0.249 123.034 122.820 -0.059 0.000 2.066 62 A HA -0.005 4.321 4.320 0.009 0.000 0.218 62 A C 2.165 179.607 177.584 -0.237 0.000 1.157 62 A CA 1.341 53.312 52.037 -0.111 0.000 0.670 62 A CB -0.047 18.900 19.000 -0.089 0.000 0.804 62 A HN 0.256 nan 8.150 nan 0.000 0.453 63 V N -4.099 115.612 119.914 -0.339 0.000 3.612 63 V HA 0.296 4.422 4.120 0.009 0.000 0.268 63 V C 0.604 176.448 176.094 -0.416 0.000 1.365 63 V CA -0.040 61.863 62.300 -0.662 0.000 1.044 63 V CB -0.582 30.500 31.823 -1.234 0.000 0.820 63 V HN 0.259 nan 8.190 nan 0.000 0.444 64 K N 1.338 121.603 120.400 -0.224 0.000 2.484 64 K HA 0.373 4.699 4.320 0.009 0.000 0.280 64 K C 1.306 177.801 176.600 -0.174 0.000 1.013 64 K CA 1.310 57.482 56.287 -0.191 0.000 1.029 64 K CB 0.313 32.793 32.500 -0.033 0.000 0.902 64 K HN 0.798 nan 8.250 nan 0.000 0.481 65 G N 3.569 112.247 108.800 -0.204 0.000 2.234 65 G HA2 -0.271 3.694 3.960 0.009 0.000 0.235 65 G HA3 -0.271 3.694 3.960 0.009 0.000 0.235 65 G C 0.836 175.681 174.900 -0.091 0.000 0.997 65 G CA 0.330 45.358 45.100 -0.120 0.000 0.623 65 G HN 0.706 nan 8.290 nan 0.000 0.514 66 R N -1.470 118.980 120.500 -0.083 0.000 2.412 66 R HA 0.389 4.735 4.340 0.009 0.000 0.212 66 R C -0.004 176.438 176.300 0.237 0.000 0.878 66 R CA 0.038 56.174 56.100 0.060 0.000 1.022 66 R CB 0.520 30.875 30.300 0.093 0.000 1.265 66 R HN 0.233 nan 8.270 nan 0.000 0.620 67 F N 0.857 120.659 119.950 -0.247 0.000 2.458 67 F HA 0.444 4.977 4.527 0.009 0.000 0.330 67 F C 0.203 175.827 175.800 -0.294 0.000 1.082 67 F CA -0.853 57.018 58.000 -0.215 0.000 0.995 67 F CB 2.071 40.996 39.000 -0.125 0.000 1.170 67 F HN -0.311 nan 8.300 nan 0.000 0.478 68 T N 2.173 116.753 114.554 0.044 0.000 2.881 68 T HA 0.451 4.807 4.350 0.009 0.000 0.290 68 T C -1.231 173.604 174.700 0.225 0.000 1.000 68 T CA -0.548 61.633 62.100 0.135 0.000 0.978 68 T CB 1.966 70.861 68.868 0.044 0.000 0.997 68 T HN 0.414 nan 8.240 nan 0.000 0.443 69 V N 3.002 123.158 119.914 0.404 0.000 2.483 69 V HA 0.825 4.950 4.120 0.009 0.000 0.295 69 V C -0.589 175.663 176.094 0.263 0.000 1.035 69 V CA 0.039 62.521 62.300 0.303 0.000 0.896 69 V CB 1.718 33.724 31.823 0.304 0.000 0.986 69 V HN 0.985 nan 8.190 nan 0.000 0.447 70 S N 5.854 121.723 115.700 0.282 0.000 2.595 70 S HA 0.753 5.228 4.470 0.009 0.000 0.281 70 S C -0.958 173.827 174.600 0.307 0.000 1.117 70 S CA -0.903 57.450 58.200 0.255 0.000 0.873 70 S CB 1.965 65.296 63.200 0.219 0.000 1.108 70 S HN 0.978 nan 8.310 nan 0.000 0.477 71 R N 0.346 120.991 120.500 0.241 0.000 2.837 71 R HA 0.765 5.111 4.340 0.009 0.000 0.271 71 R C -2.085 174.346 176.300 0.219 0.000 0.993 71 R CA -0.789 55.441 56.100 0.217 0.000 0.931 71 R CB 1.395 31.777 30.300 0.136 0.000 1.206 71 R HN 0.503 nan 8.270 nan 0.000 0.474 72 D N 0.889 121.416 120.400 0.212 0.000 2.363 72 D HA 0.169 4.815 4.640 0.009 0.000 0.258 72 D C -0.472 175.896 176.300 0.113 0.000 1.259 72 D CA -0.444 53.679 54.000 0.205 0.000 0.921 72 D CB 1.164 42.178 40.800 0.357 0.000 1.201 72 D HN 0.506 nan 8.370 nan 0.000 0.524 73 D N 2.225 122.665 120.400 0.065 0.000 2.178 73 D HA -0.084 4.561 4.640 0.009 0.000 0.201 73 D C 2.015 178.313 176.300 -0.003 0.000 0.980 73 D CA 0.692 54.701 54.000 0.014 0.000 0.842 73 D CB 0.387 41.197 40.800 0.017 0.000 0.948 73 D HN 0.483 nan 8.370 nan 0.000 0.472 74 L N 0.415 121.656 121.223 0.030 0.000 2.275 74 L HA -0.070 4.276 4.340 0.009 0.000 0.215 74 L C 1.446 178.325 176.870 0.015 0.000 1.119 74 L CA 0.931 55.784 54.840 0.022 0.000 0.790 74 L CB 0.009 42.092 42.059 0.039 0.000 0.919 74 L HN -0.100 nan 8.230 nan 0.000 0.443 75 E N -1.063 119.163 120.200 0.043 0.000 2.660 75 E HA 0.053 4.408 4.350 0.009 0.000 0.216 75 E C -0.606 175.807 176.600 -0.311 0.000 0.986 75 E CA -0.019 56.392 56.400 0.018 0.000 1.037 75 E CB 0.414 30.297 29.700 0.304 0.000 1.041 75 E HN 0.210 nan 8.360 nan 0.000 0.480 76 D N 0.534 120.765 120.400 -0.281 0.000 2.737 76 D HA -0.214 4.432 4.640 0.009 0.000 0.238 76 D C -0.717 175.160 176.300 -0.707 0.000 1.157 76 D CA 1.037 54.763 54.000 -0.457 0.000 0.694 76 D CB -1.502 38.982 40.800 -0.527 0.000 1.021 76 D HN 0.170 nan 8.370 nan 0.000 0.420 77 F N -0.959 118.912 119.950 -0.131 0.000 2.576 77 F HA 0.585 5.117 4.527 0.009 0.000 0.313 77 F C 0.456 176.127 175.800 -0.215 0.000 1.078 77 F CA -0.981 56.880 58.000 -0.232 0.000 0.921 77 F CB 1.990 40.799 39.000 -0.318 0.000 1.232 77 F HN -0.247 nan 8.300 nan 0.000 0.459 78 V N 1.938 121.814 119.914 -0.063 0.000 2.823 78 V HA 0.509 4.635 4.120 0.009 0.000 0.312 78 V C -1.375 174.739 176.094 0.034 0.000 1.072 78 V CA -1.176 61.155 62.300 0.053 0.000 0.937 78 V CB 2.160 34.022 31.823 0.065 0.000 1.013 78 V HN 0.589 nan 8.190 nan 0.000 0.430 79 Y N 2.901 123.429 120.300 0.381 0.000 2.545 79 Y HA 0.778 5.334 4.550 0.009 0.000 0.348 79 Y C -0.600 175.350 175.900 0.084 0.000 1.002 79 Y CA -0.927 57.309 58.100 0.228 0.000 1.039 79 Y CB 2.165 40.674 38.460 0.082 0.000 1.271 79 Y HN 0.503 nan 8.280 nan 0.000 0.467 80 L N 3.215 124.351 121.223 -0.146 0.000 2.406 80 L HA 0.485 4.830 4.340 0.009 0.000 0.270 80 L C -1.041 175.573 176.870 -0.426 0.000 0.982 80 L CA -0.423 54.110 54.840 -0.513 0.000 0.843 80 L CB 1.260 42.499 42.059 -1.366 0.000 1.225 80 L HN 0.672 nan 8.230 nan 0.000 0.412 81 Q N 4.853 124.482 119.800 -0.285 0.000 2.256 81 Q HA 0.817 5.163 4.340 0.009 0.000 0.232 81 Q C -0.987 174.722 176.000 -0.485 0.000 0.965 81 Q CA -0.547 55.072 55.803 -0.307 0.000 0.908 81 Q CB 2.125 30.757 28.738 -0.177 0.000 1.209 81 Q HN 0.610 nan 8.270 nan 0.000 0.489 82 M N 0.206 119.852 119.600 0.076 0.000 2.660 82 M HA 0.377 4.863 4.480 0.009 0.000 0.281 82 M C -1.600 174.749 176.300 0.082 0.000 1.131 82 M CA -0.479 54.882 55.300 0.102 0.000 0.858 82 M CB 2.672 35.309 32.600 0.061 0.000 1.732 82 M HN 0.539 nan 8.290 nan 0.000 0.516 83 R N -0.002 120.555 120.500 0.094 0.000 2.837 83 R HA 0.636 4.982 4.340 0.009 0.000 0.271 83 R C 0.563 176.906 176.300 0.072 0.000 0.993 83 R CA -0.985 55.156 56.100 0.068 0.000 0.931 83 R CB 1.507 31.839 30.300 0.054 0.000 1.206 83 R HN 0.444 nan 8.270 nan 0.000 0.474 84 V N 1.631 121.579 119.914 0.056 0.000 2.317 84 V HA -0.287 3.838 4.120 0.009 0.000 0.251 84 V C 2.021 178.154 176.094 0.066 0.000 1.065 84 V CA 2.320 64.652 62.300 0.054 0.000 1.049 84 V CB -0.574 31.273 31.823 0.041 0.000 0.651 84 V HN 0.878 nan 8.190 nan 0.000 0.450 85 E N -0.436 119.801 120.200 0.063 0.000 2.502 85 E HA -0.147 4.209 4.350 0.009 0.000 0.194 85 E C 0.797 177.453 176.600 0.093 0.000 1.062 85 E CA 0.649 57.088 56.400 0.064 0.000 0.867 85 E CB -0.285 29.441 29.700 0.044 0.000 0.888 85 E HN 0.550 nan 8.360 nan 0.000 0.510 86 D N 1.466 121.946 120.400 0.134 0.000 2.355 86 D HA -0.004 4.642 4.640 0.009 0.000 0.218 86 D C -0.089 176.379 176.300 0.279 0.000 1.004 86 D CA 0.410 54.555 54.000 0.242 0.000 0.880 86 D CB 0.054 41.034 40.800 0.301 0.000 0.911 86 D HN 0.053 nan 8.370 nan 0.000 0.528 87 T N 1.386 116.045 114.554 0.175 0.000 2.829 87 T HA 0.434 4.790 4.350 0.009 0.000 0.293 87 T C 0.202 175.002 174.700 0.166 0.000 0.970 87 T CA 0.082 62.278 62.100 0.160 0.000 1.168 87 T CB 0.784 69.709 68.868 0.095 0.000 0.911 87 T HN 0.148 nan 8.240 nan 0.000 0.535 88 A N 3.043 125.994 122.820 0.219 0.000 2.522 88 A HA 0.587 4.913 4.320 0.009 0.000 0.291 88 A C -0.792 176.887 177.584 0.159 0.000 1.039 88 A CA -0.832 51.277 52.037 0.121 0.000 0.643 88 A CB 0.786 19.743 19.000 -0.071 0.000 1.310 88 A HN 0.603 nan 8.150 nan 0.000 0.436 89 I N 0.830 121.421 120.570 0.034 0.000 2.371 89 I HA 0.446 4.622 4.170 0.009 0.000 0.290 89 I C -0.758 175.217 176.117 -0.236 0.000 1.028 89 I CA -0.393 60.872 61.300 -0.058 0.000 1.345 89 I CB -0.123 37.789 38.000 -0.147 0.000 1.407 89 I HN 0.519 nan 8.210 nan 0.000 0.501 90 Y N 5.080 125.249 120.300 -0.219 0.000 2.331 90 Y HA 0.637 5.192 4.550 0.009 0.000 0.338 90 Y C -0.291 175.563 175.900 -0.076 0.000 0.976 90 Y CA -0.726 57.370 58.100 -0.007 0.000 1.137 90 Y CB 1.041 39.589 38.460 0.147 0.000 1.172 90 Y HN 0.565 nan 8.280 nan 0.000 0.478 91 Y N 1.566 122.144 120.300 0.463 0.000 2.429 91 Y HA 0.560 5.115 4.550 0.009 0.000 0.342 91 Y C 0.174 176.081 175.900 0.012 0.000 1.004 91 Y CA -1.874 56.414 58.100 0.313 0.000 1.075 91 Y CB 0.877 39.627 38.460 0.482 0.000 1.214 91 Y HN 0.643 nan 8.280 nan 0.000 0.455 92 c N 0.632 119.065 118.600 -0.278 0.000 2.370 92 c HA 1.001 5.577 4.570 0.009 0.000 0.354 92 c C 0.180 173.978 174.090 -0.487 0.000 1.218 92 c CA -0.731 55.133 56.329 -0.774 0.000 2.154 92 c CB 0.018 41.824 42.510 -1.173 0.000 2.391 92 c HN 1.047 nan 8.230 nan 0.000 0.540 93 A N 2.935 125.309 122.820 -0.742 0.000 2.515 93 A HA 0.889 5.215 4.320 0.009 0.000 0.298 93 A C -0.462 176.628 177.584 -0.825 0.000 1.059 93 A CA -0.812 50.651 52.037 -0.957 0.000 0.698 93 A CB 1.152 19.074 19.000 -1.798 0.000 1.289 93 A HN 1.137 nan 8.150 nan 0.000 0.404 94 R N 1.343 121.472 120.500 -0.617 0.000 2.604 94 R HA 0.632 4.978 4.340 0.009 0.000 0.287 94 R C -1.057 175.047 176.300 -0.328 0.000 0.970 94 R CA -0.611 55.236 56.100 -0.422 0.000 0.946 94 R CB 1.248 31.309 30.300 -0.399 0.000 1.127 94 R HN 0.539 nan 8.270 nan 0.000 0.473 95 K N 1.397 121.724 120.400 -0.122 0.000 2.258 95 K HA 0.439 4.765 4.320 0.009 0.000 0.284 95 K C -0.539 176.155 176.600 0.157 0.000 1.051 95 K CA -0.092 56.250 56.287 0.092 0.000 0.923 95 K CB 1.744 34.331 32.500 0.144 0.000 1.046 95 K HN 0.874 nan 8.250 nan 0.000 0.474 96 G N 0.223 109.094 108.800 0.119 0.000 2.601 96 G HA2 0.460 4.426 3.960 0.009 0.000 0.291 96 G HA3 0.460 4.426 3.960 0.009 0.000 0.291 96 G C -1.603 173.335 174.900 0.063 0.000 1.456 96 G CA -0.393 44.789 45.100 0.137 0.000 0.804 96 G HN 0.445 nan 8.290 nan 0.000 0.499 97 S N -1.511 114.220 115.700 0.051 0.000 2.615 97 S HA 0.460 4.936 4.470 0.009 0.000 0.269 97 S C 0.088 174.698 174.600 0.017 0.000 1.161 97 S CA -0.184 58.029 58.200 0.023 0.000 0.817 97 S CB 1.562 64.772 63.200 0.015 0.000 1.131 97 S HN 0.446 nan 8.310 nan 0.000 0.467 98 D N 1.158 121.562 120.400 0.007 0.000 2.149 98 D HA -0.114 4.532 4.640 0.009 0.000 0.194 98 D C 1.460 177.762 176.300 0.004 0.000 1.001 98 D CA 1.323 55.325 54.000 0.004 0.000 0.849 98 D CB 0.009 40.809 40.800 0.001 0.000 0.939 98 D HN 0.494 nan 8.370 nan 0.000 0.449 99 R N -0.608 119.892 120.500 -0.000 0.000 2.508 99 R HA 0.045 4.391 4.340 0.009 0.000 0.300 99 R C -0.184 176.109 176.300 -0.011 0.000 0.970 99 R CA -0.293 55.803 56.100 -0.006 0.000 1.102 99 R CB 0.235 30.531 30.300 -0.007 0.000 1.246 99 R HN -0.148 nan 8.270 nan 0.000 0.539 100 F N 3.051 122.991 119.950 -0.016 0.000 2.556 100 F HA 0.048 4.581 4.527 0.009 0.000 0.344 100 F C 1.113 176.920 175.800 0.011 0.000 1.255 100 F CA -0.912 57.017 58.000 -0.118 0.000 1.091 100 F CB 0.257 39.078 39.000 -0.298 0.000 1.325 100 F HN 0.179 nan 8.300 nan 0.000 0.627 101 D N 0.909 121.382 120.400 0.123 0.000 2.346 101 D HA 0.157 4.803 4.640 0.009 0.000 0.206 101 D C 0.351 176.701 176.300 0.082 0.000 1.001 101 D CA 0.302 54.363 54.000 0.102 0.000 0.871 101 D CB 0.372 41.185 40.800 0.022 0.000 0.943 101 D HN 0.284 nan 8.370 nan 0.000 0.518 102 A N -0.263 122.539 122.820 -0.030 0.000 2.398 102 A HA 0.570 4.896 4.320 0.009 0.000 0.301 102 A C -1.931 175.603 177.584 -0.083 0.000 1.041 102 A CA -0.855 51.165 52.037 -0.029 0.000 0.711 102 A CB 1.154 20.012 19.000 -0.237 0.000 1.240 102 A HN 0.109 nan 8.150 nan 0.000 0.420 103 W N 1.213 122.466 121.300 -0.077 0.000 2.844 103 W HA 0.613 5.278 4.660 0.009 0.000 0.340 103 W C 0.646 177.166 176.519 0.001 0.000 1.093 103 W CA -0.178 57.138 57.345 -0.049 0.000 1.212 103 W CB 1.953 31.381 29.460 -0.053 0.000 1.422 103 W HN 1.036 nan 8.180 nan 0.000 0.515 104 G N 1.823 110.780 108.800 0.262 0.000 2.616 104 G HA2 0.361 4.327 3.960 0.009 0.000 0.268 104 G HA3 0.361 4.327 3.960 0.009 0.000 0.268 104 G C -1.718 173.387 174.900 0.340 0.000 1.213 104 G CA -0.939 44.298 45.100 0.228 0.000 0.926 104 G HN 0.314 nan 8.290 nan 0.000 0.523 105 P HA 0.158 nan 4.420 nan 0.000 0.236 105 P C 0.843 178.323 177.300 0.300 0.000 1.177 105 P CA 1.115 64.370 63.100 0.258 0.000 0.773 105 P CB 0.186 31.976 31.700 0.150 0.000 0.878 106 G N -1.341 107.585 108.800 0.211 0.000 2.663 106 G HA2 -0.012 3.954 3.960 0.009 0.000 0.686 106 G HA3 -0.012 3.954 3.960 0.009 0.000 0.686 106 G C -1.100 173.795 174.900 -0.008 0.000 1.246 106 G CA -0.469 44.573 45.100 -0.097 0.000 0.795 106 G HN 0.308 nan 8.290 nan 0.000 0.627 107 T N -0.096 114.459 114.554 0.001 0.000 2.881 107 T HA 0.573 4.929 4.350 0.009 0.000 0.290 107 T C 0.124 174.858 174.700 0.057 0.000 1.000 107 T CA -0.055 62.073 62.100 0.047 0.000 0.978 107 T CB 1.386 70.299 68.868 0.076 0.000 0.997 107 T HN 1.307 nan 8.240 nan 0.000 0.443 108 V N 5.545 125.482 119.914 0.038 0.000 2.488 108 V HA 0.424 4.550 4.120 0.009 0.000 0.277 108 V C 0.080 176.195 176.094 0.034 0.000 1.046 108 V CA -0.368 61.964 62.300 0.053 0.000 0.986 108 V CB 1.168 33.011 31.823 0.034 0.000 0.989 108 V HN 0.695 nan 8.190 nan 0.000 0.475 109 V N 4.339 124.298 119.914 0.075 0.000 2.487 109 V HA 0.557 4.683 4.120 0.009 0.000 0.298 109 V C 0.052 176.179 176.094 0.056 0.000 1.028 109 V CA -0.287 62.016 62.300 0.004 0.000 0.860 109 V CB 2.156 33.908 31.823 -0.119 0.000 0.991 109 V HN 0.957 nan 8.190 nan 0.000 0.427 110 T N 3.946 118.508 114.554 0.013 0.000 2.848 110 T HA 0.570 4.926 4.350 0.009 0.000 0.285 110 T C -0.654 174.050 174.700 0.007 0.000 0.995 110 T CA -0.442 61.672 62.100 0.023 0.000 0.970 110 T CB 1.799 70.672 68.868 0.008 0.000 0.976 110 T HN 0.323 nan 8.240 nan 0.000 0.441 111 V N 3.243 123.172 119.914 0.025 0.000 2.350 111 V HA 0.358 4.483 4.120 0.009 0.000 0.285 111 V C 0.295 176.398 176.094 0.014 0.000 1.014 111 V CA -0.849 61.461 62.300 0.017 0.000 0.831 111 V CB 1.363 33.210 31.823 0.040 0.000 1.000 111 V HN 1.000 nan 8.190 nan 0.000 0.433 112 S N 7.063 122.761 115.700 -0.004 0.000 2.549 112 S HA 0.193 4.669 4.470 0.009 0.000 0.279 112 S C -1.507 173.100 174.600 0.012 0.000 1.321 112 S CA -0.688 57.510 58.200 -0.004 0.000 1.054 112 S CB 1.149 64.333 63.200 -0.027 0.000 0.899 112 S HN 0.606 nan 8.310 nan 0.000 0.497 113 P HA 0.015 nan 4.420 nan 0.000 0.222 113 P C -0.063 177.259 177.300 0.037 0.000 1.147 113 P CA 0.659 63.776 63.100 0.029 0.000 0.790 113 P CB 0.102 31.817 31.700 0.026 0.000 0.780 114 A N -0.216 122.626 122.820 0.036 0.000 2.415 114 A HA 0.299 4.625 4.320 0.009 0.000 0.309 114 A C 1.737 179.373 177.584 0.087 0.000 1.356 114 A CA -0.058 52.013 52.037 0.056 0.000 0.998 114 A CB -0.149 18.881 19.000 0.049 0.000 1.145 114 A HN 0.002 nan 8.150 nan 0.000 0.545 115 S N 1.886 117.649 115.700 0.105 0.000 2.368 115 S HA -0.048 4.428 4.470 0.009 0.000 0.224 115 S C 1.222 175.965 174.600 0.238 0.000 1.029 115 S CA 1.875 60.163 58.200 0.145 0.000 0.988 115 S CB -0.192 63.068 63.200 0.100 0.000 0.838 115 S HN 1.132 nan 8.310 nan 0.000 0.462 116 T N -1.103 113.581 114.554 0.216 0.000 2.838 116 T HA 0.680 5.036 4.350 0.009 0.000 0.292 116 T C -1.146 173.715 174.700 0.269 0.000 1.113 116 T CA -0.936 61.336 62.100 0.288 0.000 1.008 116 T CB 2.132 71.122 68.868 0.204 0.000 1.259 116 T HN 0.180 nan 8.240 nan 0.000 0.520 117 K N 0.010 120.609 120.400 0.332 0.000 2.565 117 K HA 0.574 4.899 4.320 0.009 0.000 0.251 117 K C 0.006 176.710 176.600 0.173 0.000 0.956 117 K CA -0.606 55.817 56.287 0.226 0.000 0.809 117 K CB 1.548 34.164 32.500 0.194 0.000 1.267 117 K HN 1.059 nan 8.250 nan 0.000 0.438 118 G N 3.737 112.598 108.800 0.101 0.000 2.527 118 G HA2 0.350 4.316 3.960 0.009 0.000 0.248 118 G HA3 0.350 4.316 3.960 0.009 0.000 0.248 118 G C -2.389 172.470 174.900 -0.068 0.000 1.231 118 G CA -1.008 44.085 45.100 -0.011 0.000 0.838 118 G HN 0.449 nan 8.290 nan 0.000 0.570 119 P HA 0.257 nan 4.420 nan 0.000 0.277 119 P C -0.362 176.872 177.300 -0.110 0.000 1.240 119 P CA -0.419 62.639 63.100 -0.071 0.000 0.798 119 P CB 1.440 33.040 31.700 -0.166 0.000 0.979 120 S N 0.296 115.919 115.700 -0.129 0.000 2.554 120 S HA 0.381 4.857 4.470 0.009 0.000 0.278 120 S C -0.057 174.218 174.600 -0.543 0.000 1.242 120 S CA -0.547 57.442 58.200 -0.352 0.000 1.051 120 S CB 0.596 63.566 63.200 -0.383 0.000 0.986 120 S HN 0.203 nan 8.310 nan 0.000 0.502 121 V N 4.325 123.843 119.914 -0.660 0.000 2.378 121 V HA 0.528 4.653 4.120 0.009 0.000 0.288 121 V C -1.133 174.595 176.094 -0.609 0.000 1.016 121 V CA -0.575 61.426 62.300 -0.498 0.000 0.840 121 V CB 0.460 32.128 31.823 -0.258 0.000 0.994 121 V HN 0.722 nan 8.190 nan 0.000 0.431 122 F N 5.841 125.813 119.950 0.037 0.000 2.522 122 F HA 0.688 5.219 4.527 0.007 0.000 0.324 122 F C -2.177 173.662 175.800 0.065 0.000 1.077 122 F CA -3.000 55.027 58.000 0.044 0.000 0.944 122 F CB 1.779 40.805 39.000 0.042 0.000 1.175 122 F HN 0.268 nan 8.300 nan 0.000 0.468 123 P HA 0.248 nan 4.420 nan 0.000 0.274 123 P C -0.932 176.480 177.300 0.188 0.000 1.231 123 P CA -0.211 63.013 63.100 0.207 0.000 0.790 123 P CB 1.184 32.987 31.700 0.173 0.000 0.951 124 L N 1.734 123.063 121.223 0.177 0.000 2.321 124 L HA 0.459 4.805 4.340 0.009 0.000 0.272 124 L C 0.784 177.713 176.870 0.098 0.000 1.050 124 L CA -0.804 54.112 54.840 0.127 0.000 0.893 124 L CB 0.638 42.775 42.059 0.130 0.000 1.272 124 L HN 0.348 nan 8.230 nan 0.000 0.435 125 A N 4.895 127.763 122.820 0.080 0.000 2.440 125 A HA 0.518 4.844 4.320 0.009 0.000 0.251 125 A C -1.278 176.326 177.584 0.034 0.000 1.089 125 A CA -0.924 51.151 52.037 0.064 0.000 0.779 125 A CB -0.098 18.939 19.000 0.061 0.000 1.022 125 A HN 0.528 nan 8.150 nan 0.000 0.492 126 P HA 0.078 nan 4.420 nan 0.000 0.212 126 P C 0.216 177.519 177.300 0.005 0.000 1.180 126 P CA 0.423 63.520 63.100 -0.004 0.000 0.770 126 P CB 0.167 31.861 31.700 -0.011 0.000 0.568 134 S N 0.085 115.792 115.700 0.012 0.000 2.136 134 S HA 0.655 5.130 4.470 0.009 0.000 0.205 134 S C 1.140 175.745 174.600 0.008 0.000 1.346 134 S CA 0.863 59.068 58.200 0.009 0.000 1.084 134 S CB 0.107 63.311 63.200 0.007 0.000 0.767 134 S HN 1.388 nan 8.310 nan 0.000 0.423 135 G N -0.713 108.090 108.800 0.006 0.000 4.340 135 G HA2 0.468 4.434 3.960 0.009 0.000 0.232 135 G HA3 0.468 4.434 3.960 0.009 0.000 0.232 135 G C -0.219 174.682 174.900 0.001 0.000 3.572 135 G CA 0.196 45.299 45.100 0.005 0.000 0.648 135 G HN 0.986 nan 8.290 nan 0.000 0.221 136 G N -0.342 108.457 108.800 -0.001 0.000 3.354 136 G HA2 0.703 4.669 3.960 0.009 0.000 0.174 136 G HA3 0.703 4.669 3.960 0.009 0.000 0.174 136 G C -0.727 174.167 174.900 -0.010 0.000 1.140 136 G CA 0.111 45.208 45.100 -0.004 0.000 0.897 136 G HN 0.547 nan 8.290 nan 0.000 0.685 137 T N 0.609 115.155 114.554 -0.014 0.000 2.829 137 T HA 0.738 5.094 4.350 0.009 0.000 0.280 137 T C -0.342 174.339 174.700 -0.031 0.000 0.999 137 T CA 0.102 62.187 62.100 -0.025 0.000 0.983 137 T CB 1.628 70.482 68.868 -0.024 0.000 0.968 137 T HN 0.966 nan 8.240 nan 0.000 0.446 138 A N 1.792 124.581 122.820 -0.051 0.000 2.384 138 A HA 0.971 5.296 4.320 0.009 0.000 0.312 138 A C -0.629 176.898 177.584 -0.095 0.000 1.113 138 A CA -0.943 51.058 52.037 -0.060 0.000 0.779 138 A CB 1.342 20.307 19.000 -0.058 0.000 1.307 138 A HN 1.095 nan 8.150 nan 0.000 0.436 139 A N 0.494 123.265 122.820 -0.081 0.000 2.355 139 A HA 0.838 5.164 4.320 0.009 0.000 0.324 139 A C -0.712 176.807 177.584 -0.108 0.000 1.117 139 A CA -0.450 51.526 52.037 -0.103 0.000 0.785 139 A CB 0.737 19.710 19.000 -0.045 0.000 1.254 139 A HN 1.949 nan 8.150 nan 0.000 0.453 140 L N -0.894 120.229 121.223 -0.166 0.000 2.403 140 L HA 1.088 5.434 4.340 0.009 0.000 0.253 140 L C 0.048 176.865 176.870 -0.088 0.000 1.045 140 L CA -0.129 54.639 54.840 -0.121 0.000 0.845 140 L CB 1.501 43.447 42.059 -0.189 0.000 1.447 140 L HN 1.280 nan 8.230 nan 0.000 0.411 141 G N -1.422 107.434 108.800 0.094 0.000 2.561 141 G HA2 0.565 4.531 3.960 0.009 0.000 0.310 141 G HA3 0.565 4.531 3.960 0.009 0.000 0.310 141 G C -2.047 173.116 174.900 0.439 0.000 1.292 141 G CA -0.460 44.824 45.100 0.307 0.000 0.811 141 G HN 0.783 nan 8.290 nan 0.000 0.482 142 c N -0.283 118.571 118.600 0.424 0.000 2.482 142 c HA 0.677 5.253 4.570 0.009 0.000 0.317 142 c C -0.433 173.778 174.090 0.201 0.000 1.197 142 c CA -0.553 55.923 56.329 0.245 0.000 1.432 142 c CB 0.593 43.145 42.510 0.070 0.000 2.062 142 c HN 0.744 nan 8.230 nan 0.000 0.471 143 L N 4.959 126.297 121.223 0.191 0.000 2.265 143 L HA 0.643 4.989 4.340 0.009 0.000 0.288 143 L C -0.496 176.451 176.870 0.128 0.000 1.058 143 L CA 0.317 55.275 54.840 0.198 0.000 0.809 143 L CB 1.043 43.264 42.059 0.269 0.000 1.179 143 L HN 0.506 nan 8.230 nan 0.000 0.429 144 V N 6.026 126.014 119.914 0.123 0.000 2.293 144 V HA 0.450 4.576 4.120 0.009 0.000 0.275 144 V C -0.065 176.152 176.094 0.205 0.000 1.021 144 V CA -0.647 61.696 62.300 0.072 0.000 0.815 144 V CB 0.954 32.788 31.823 0.018 0.000 1.025 144 V HN 0.766 nan 8.190 nan 0.000 0.448 145 K N 3.100 123.588 120.400 0.146 0.000 2.316 145 K HA 0.510 4.836 4.320 0.009 0.000 0.251 145 K C -0.674 176.026 176.600 0.167 0.000 0.934 145 K CA -0.488 55.912 56.287 0.188 0.000 0.802 145 K CB 1.260 33.903 32.500 0.239 0.000 1.171 145 K HN 0.566 nan 8.250 nan 0.000 0.426 146 D N 2.136 122.595 120.400 0.098 0.000 2.737 146 D HA -0.205 4.441 4.640 0.009 0.000 0.243 146 D C -1.032 175.321 176.300 0.088 0.000 1.109 146 D CA 1.225 55.251 54.000 0.042 0.000 0.702 146 D CB -1.632 39.205 40.800 0.062 0.000 1.068 146 D HN 0.504 nan 8.370 nan 0.000 0.432 147 Y N -1.470 118.856 120.300 0.043 0.000 2.602 147 Y HA 0.816 5.371 4.550 0.008 0.000 0.330 147 Y C -0.575 175.493 175.900 0.280 0.000 1.114 147 Y CA -1.691 56.402 58.100 -0.013 0.000 1.182 147 Y CB 1.356 39.605 38.460 -0.351 0.000 1.305 147 Y HN -0.035 nan 8.280 nan 0.000 0.502 148 F N 2.028 122.151 119.950 0.289 0.000 2.669 148 F HA 0.534 5.066 4.527 0.008 0.000 0.315 148 F C -2.954 173.086 175.800 0.400 0.000 1.109 148 F CA -1.952 56.256 58.000 0.347 0.000 1.028 148 F CB 2.068 41.178 39.000 0.182 0.000 1.287 148 F HN 0.440 nan 8.300 nan 0.000 0.452 149 P HA 0.207 nan 4.420 nan 0.000 0.312 149 P C -0.905 176.326 177.300 -0.116 0.000 1.308 149 P CA -0.162 62.437 63.100 -0.835 0.000 0.743 149 P CB 0.874 32.024 31.700 -0.916 0.000 1.364 150 E N -0.010 119.980 120.200 -0.349 0.000 2.392 150 E HA 0.205 4.561 4.350 0.009 0.000 0.259 150 E C -1.748 174.759 176.600 -0.154 0.000 1.108 150 E CA -1.029 55.234 56.400 -0.228 0.000 0.916 150 E CB -0.289 29.146 29.700 -0.443 0.000 0.989 150 E HN 0.441 nan 8.360 nan 0.000 0.432 151 P HA 0.338 nan 4.420 nan 0.000 0.287 151 P C -1.108 176.159 177.300 -0.055 0.000 1.292 151 P CA -0.599 62.459 63.100 -0.069 0.000 0.879 151 P CB 1.287 32.935 31.700 -0.087 0.000 1.214 152 V N -0.161 119.686 119.914 -0.113 0.000 2.769 152 V HA 0.511 4.637 4.120 0.009 0.000 0.312 152 V C -0.071 175.937 176.094 -0.143 0.000 1.061 152 V CA -0.202 61.969 62.300 -0.216 0.000 0.931 152 V CB 2.140 33.578 31.823 -0.642 0.000 1.010 152 V HN 0.648 nan 8.190 nan 0.000 0.433 153 T N 3.486 117.960 114.554 -0.135 0.000 2.841 153 T HA 0.724 5.080 4.350 0.009 0.000 0.283 153 T C -0.672 173.952 174.700 -0.125 0.000 1.000 153 T CA -0.193 61.844 62.100 -0.105 0.000 0.977 153 T CB 1.623 70.438 68.868 -0.088 0.000 0.979 153 T HN 0.384 nan 8.240 nan 0.000 0.446 167 T N -1.875 112.711 114.554 0.052 0.000 3.168 167 T HA 0.234 4.589 4.350 0.009 0.000 0.261 167 T C 0.582 175.258 174.700 -0.041 0.000 0.931 167 T CA 0.686 62.800 62.100 0.024 0.000 0.949 167 T CB -0.082 68.796 68.868 0.017 0.000 1.229 167 T HN 0.746 nan 8.240 nan 0.000 0.504 168 S N 1.143 116.814 115.700 -0.048 0.000 2.488 168 S HA 0.539 5.015 4.470 0.009 0.000 0.278 168 S C 0.806 175.329 174.600 -0.129 0.000 1.259 168 S CA 0.798 58.952 58.200 -0.076 0.000 1.061 168 S CB -0.826 62.346 63.200 -0.047 0.000 0.910 168 S HN 1.598 nan 8.310 nan 0.000 0.491 172 H N 2.192 121.195 119.070 -0.112 0.000 2.638 172 H HA 0.518 5.080 4.556 0.009 0.000 0.317 172 H C -0.395 174.760 175.328 -0.288 0.000 1.006 172 H CA -0.358 55.513 56.048 -0.295 0.000 1.222 172 H CB 2.104 31.580 29.762 -0.478 0.000 1.419 172 H HN 0.568 nan 8.280 nan 0.000 0.489 173 T N 4.901 119.373 114.554 -0.136 0.000 2.767 173 T HA 0.305 4.661 4.350 0.009 0.000 0.284 173 T C 0.264 174.867 174.700 -0.162 0.000 0.973 173 T CA -0.401 61.679 62.100 -0.034 0.000 0.996 173 T CB 0.234 69.130 68.868 0.046 0.000 0.927 173 T HN 0.191 nan 8.240 nan 0.000 0.456 174 F N 3.226 123.248 119.950 0.120 0.000 2.377 174 F HA 0.424 4.957 4.527 0.009 0.000 0.328 174 F C -1.670 174.181 175.800 0.085 0.000 1.094 174 F CA -2.518 55.539 58.000 0.096 0.000 1.093 174 F CB 0.264 39.318 39.000 0.090 0.000 1.214 174 F HN 0.344 nan 8.300 nan 0.000 0.518 175 P HA 0.047 nan 4.420 nan 0.000 0.263 175 P C -0.712 176.710 177.300 0.204 0.000 1.175 175 P CA -0.084 63.124 63.100 0.180 0.000 0.761 175 P CB 0.244 32.034 31.700 0.150 0.000 0.794 176 A N 3.039 125.969 122.820 0.184 0.000 2.429 176 A HA 0.312 4.638 4.320 0.009 0.000 0.242 176 A C 0.033 177.739 177.584 0.203 0.000 1.088 176 A CA -0.073 52.097 52.037 0.222 0.000 0.784 176 A CB 0.210 19.353 19.000 0.238 0.000 1.038 176 A HN 0.443 nan 8.150 nan 0.000 0.501 177 V N 1.259 121.289 119.914 0.193 0.000 2.815 177 V HA 0.583 4.709 4.120 0.009 0.000 0.314 177 V C -0.959 175.212 176.094 0.128 0.000 1.064 177 V CA -0.776 61.607 62.300 0.139 0.000 0.952 177 V CB 1.772 33.638 31.823 0.071 0.000 1.020 177 V HN 0.919 nan 8.190 nan 0.000 0.439 178 L N 5.081 126.326 121.223 0.037 0.000 2.282 178 L HA 0.542 4.887 4.340 0.009 0.000 0.288 178 L C 0.025 176.805 176.870 -0.149 0.000 1.033 178 L CA 0.400 55.125 54.840 -0.190 0.000 0.807 178 L CB 1.460 43.370 42.059 -0.248 0.000 1.209 178 L HN 0.760 nan 8.230 nan 0.000 0.423 179 Q N 2.015 121.704 119.800 -0.185 0.000 2.256 179 Q HA 0.459 4.805 4.340 0.009 0.000 0.232 179 Q C 0.397 176.321 176.000 -0.128 0.000 0.965 179 Q CA -0.487 55.243 55.803 -0.121 0.000 0.908 179 Q CB 0.944 29.622 28.738 -0.101 0.000 1.209 179 Q HN 0.852 nan 8.270 nan 0.000 0.489 183 G N 1.222 109.906 108.800 -0.193 0.000 2.157 183 G HA2 -0.146 3.820 3.960 0.009 0.000 0.248 183 G HA3 -0.146 3.820 3.960 0.009 0.000 0.248 183 G C -0.387 174.309 174.900 -0.341 0.000 0.979 183 G CA 0.362 45.302 45.100 -0.267 0.000 0.650 183 G HN 0.657 nan 8.290 nan 0.000 0.529 184 L N 0.113 121.162 121.223 -0.290 0.000 2.334 184 L HA 0.698 5.044 4.340 0.009 0.000 0.276 184 L C 0.333 176.981 176.870 -0.371 0.000 1.014 184 L CA -2.082 52.605 54.840 -0.255 0.000 0.815 184 L CB 0.863 42.846 42.059 -0.128 0.000 1.268 184 L HN 0.123 nan 8.230 nan 0.000 0.428 185 Y N 0.485 120.578 120.300 -0.345 0.000 2.301 185 Y HA 0.513 5.068 4.550 0.009 0.000 0.328 185 Y C 0.809 176.358 175.900 -0.585 0.000 1.242 185 Y CA 0.120 57.888 58.100 -0.554 0.000 1.323 185 Y CB 1.518 39.437 38.460 -0.901 0.000 1.266 185 Y HN 0.569 nan 8.280 nan 0.000 0.527 186 S N 3.098 118.766 115.700 -0.054 0.000 2.546 186 S HA 0.771 5.247 4.470 0.009 0.000 0.272 186 S C -1.713 173.023 174.600 0.226 0.000 1.140 186 S CA -0.702 57.567 58.200 0.115 0.000 0.920 186 S CB 0.412 63.656 63.200 0.073 0.000 1.083 186 S HN 0.608 nan 8.310 nan 0.000 0.476 187 L N 1.676 123.085 121.223 0.309 0.000 2.341 187 L HA 1.030 5.375 4.340 0.009 0.000 0.254 187 L C -0.552 176.452 176.870 0.222 0.000 1.040 187 L CA -0.651 54.345 54.840 0.259 0.000 0.837 187 L CB 1.401 43.634 42.059 0.290 0.000 1.425 187 L HN 0.678 nan 8.230 nan 0.000 0.414 188 S N -0.402 115.447 115.700 0.249 0.000 2.548 188 S HA 0.868 5.344 4.470 0.009 0.000 0.286 188 S C -0.726 174.131 174.600 0.430 0.000 1.098 188 S CA -0.285 58.076 58.200 0.268 0.000 0.930 188 S CB 1.554 64.854 63.200 0.167 0.000 1.070 188 S HN 1.138 nan 8.310 nan 0.000 0.480 189 S N 1.289 117.223 115.700 0.391 0.000 2.521 189 S HA 0.795 5.271 4.470 0.009 0.000 0.295 189 S C -0.647 174.267 174.600 0.523 0.000 1.098 189 S CA -0.302 58.169 58.200 0.452 0.000 0.999 189 S CB 0.811 64.243 63.200 0.387 0.000 1.034 189 S HN 1.816 nan 8.310 nan 0.000 0.483 190 V N 1.961 122.116 119.914 0.402 0.000 3.130 190 V HA 1.002 5.128 4.120 0.009 0.000 0.310 190 V C -0.986 175.044 176.094 -0.107 0.000 1.158 190 V CA -0.699 61.711 62.300 0.184 0.000 1.029 190 V CB 1.479 33.443 31.823 0.234 0.000 1.057 190 V HN 0.797 nan 8.190 nan 0.000 0.436 191 V N 1.871 121.565 119.914 -0.366 0.000 2.888 191 V HA 0.794 4.920 4.120 0.009 0.000 0.309 191 V C -0.094 175.786 176.094 -0.357 0.000 1.114 191 V CA 0.507 62.517 62.300 -0.482 0.000 0.940 191 V CB 2.633 33.912 31.823 -0.906 0.000 1.021 191 V HN 1.509 nan 8.190 nan 0.000 0.426 192 T N 3.759 118.163 114.554 -0.249 0.000 2.799 192 T HA 0.764 5.120 4.350 0.009 0.000 0.286 192 T C -0.335 174.236 174.700 -0.214 0.000 0.973 192 T CA -0.190 61.794 62.100 -0.195 0.000 1.035 192 T CB 1.219 70.032 68.868 -0.092 0.000 0.932 192 T HN 1.453 nan 8.240 nan 0.000 0.469 193 V N -0.342 119.440 119.914 -0.219 0.000 3.074 193 V HA 0.829 4.955 4.120 0.009 0.000 0.314 193 V C -3.099 172.947 176.094 -0.080 0.000 1.117 193 V CA -3.392 58.806 62.300 -0.171 0.000 1.014 193 V CB 1.422 33.062 31.823 -0.304 0.000 1.057 193 V HN 0.640 nan 8.190 nan 0.000 0.438 194 P HA 0.266 nan 4.420 nan 0.000 0.267 194 P C 0.700 178.007 177.300 0.012 0.000 1.205 194 P CA 0.284 63.384 63.100 0.001 0.000 0.765 194 P CB 0.939 32.653 31.700 0.023 0.000 0.828 195 S N 1.419 117.121 115.700 0.002 0.000 2.382 195 S HA -0.123 4.353 4.470 0.009 0.000 0.228 195 S C 1.244 175.860 174.600 0.027 0.000 1.027 195 S CA 1.425 59.631 58.200 0.010 0.000 0.991 195 S CB -0.680 62.521 63.200 0.002 0.000 0.823 195 S HN 0.648 nan 8.310 nan 0.000 0.469 196 S N 0.770 116.484 115.700 0.023 0.000 3.544 196 S HA 0.409 4.884 4.470 0.009 0.000 0.227 196 S C 0.571 175.193 174.600 0.035 0.000 1.387 196 S CA 0.087 58.302 58.200 0.025 0.000 1.182 196 S CB 0.156 63.366 63.200 0.016 0.000 1.243 196 S HN 0.278 nan 8.310 nan 0.000 0.467 197 S N 0.177 115.911 115.700 0.058 0.000 2.475 197 S HA 0.220 4.695 4.470 0.009 0.000 0.270 197 S C 0.937 175.610 174.600 0.122 0.000 1.026 197 S CA -0.302 57.945 58.200 0.079 0.000 1.437 197 S CB -0.466 62.798 63.200 0.106 0.000 1.215 197 S HN 0.510 nan 8.310 nan 0.000 0.648 198 L N 1.662 122.966 121.223 0.135 0.000 2.651 198 L HA 0.142 4.488 4.340 0.009 0.000 0.236 198 L C 1.738 178.665 176.870 0.095 0.000 1.173 198 L CA 1.259 56.195 54.840 0.160 0.000 0.843 198 L CB -0.305 41.817 42.059 0.104 0.000 0.964 198 L HN 0.521 nan 8.230 nan 0.000 0.454 199 G N -1.103 107.730 108.800 0.054 0.000 3.839 199 G HA2 0.265 4.231 3.960 0.009 0.000 0.286 199 G HA3 0.265 4.231 3.960 0.009 0.000 0.286 199 G C 0.155 175.058 174.900 0.004 0.000 1.005 199 G CA 0.365 45.482 45.100 0.027 0.000 0.824 199 G HN 0.271 nan 8.290 nan 0.000 0.489 206 Y N 1.743 122.108 120.300 0.108 0.000 2.369 206 Y HA 0.664 5.220 4.550 0.009 0.000 0.337 206 Y C 0.157 176.229 175.900 0.287 0.000 0.961 206 Y CA -1.092 57.126 58.100 0.197 0.000 1.186 206 Y CB 0.915 39.452 38.460 0.129 0.000 1.139 206 Y HN 0.475 nan 8.280 nan 0.000 0.494 207 I N 2.703 123.536 120.570 0.438 0.000 2.447 207 I HA 0.272 4.448 4.170 0.009 0.000 0.287 207 I C -0.086 176.076 176.117 0.076 0.000 1.023 207 I CA -1.366 60.072 61.300 0.229 0.000 1.083 207 I CB 0.827 38.881 38.000 0.090 0.000 1.245 207 I HN 0.929 nan 8.210 nan 0.000 0.434 208 c N 3.640 122.008 118.600 -0.388 0.000 2.452 208 c HA 0.673 5.248 4.570 0.009 0.000 0.379 208 c C 0.234 174.002 174.090 -0.537 0.000 1.275 208 c CA -0.572 55.098 56.329 -1.099 0.000 2.056 208 c CB -1.034 40.521 42.510 -1.591 0.000 2.506 208 c HN 0.920 nan 8.230 nan 0.000 0.560 209 N N 1.998 120.405 118.700 -0.487 0.000 2.511 209 N HA 0.522 5.268 4.740 0.009 0.000 0.249 209 N C -0.952 174.400 175.510 -0.264 0.000 0.971 209 N CA -0.436 52.447 53.050 -0.278 0.000 0.938 209 N CB 1.652 40.032 38.487 -0.177 0.000 1.131 209 N HN 0.653 nan 8.380 nan 0.000 0.505 210 V N 2.156 121.935 119.914 -0.224 0.000 2.407 210 V HA 0.389 4.515 4.120 0.009 0.000 0.278 210 V C -0.103 175.905 176.094 -0.143 0.000 1.037 210 V CA -0.650 61.531 62.300 -0.197 0.000 0.900 210 V CB 1.098 32.797 31.823 -0.206 0.000 0.983 210 V HN 0.660 nan 8.190 nan 0.000 0.459 211 N N 2.460 121.082 118.700 -0.130 0.000 2.296 211 N HA 0.389 5.134 4.740 0.009 0.000 0.294 211 N C -1.347 174.122 175.510 -0.067 0.000 1.033 211 N CA -0.518 52.477 53.050 -0.091 0.000 0.839 211 N CB 1.703 40.135 38.487 -0.091 0.000 1.395 211 N HN 0.858 nan 8.380 nan 0.000 0.479 212 H N 2.016 120.988 119.070 -0.163 0.000 2.607 212 H HA 0.332 4.893 4.556 0.008 0.000 0.248 212 H C 0.233 175.495 175.328 -0.110 0.000 1.355 212 H CA -0.336 55.607 56.048 -0.175 0.000 1.524 212 H CB 0.502 30.142 29.762 -0.205 0.000 1.563 212 H HN 0.480 nan 8.280 nan 0.000 0.509 213 K N 2.580 122.802 120.400 -0.297 0.000 2.147 213 K HA -0.044 4.282 4.320 0.009 0.000 0.205 213 K C -0.959 175.469 176.600 -0.286 0.000 1.049 213 K CA 1.188 57.335 56.287 -0.233 0.000 0.936 213 K CB -0.619 31.783 32.500 -0.164 0.000 0.722 213 K HN 0.446 nan 8.250 nan 0.000 0.446 214 P HA -0.125 nan 4.420 nan 0.000 0.218 214 P C 0.907 178.075 177.300 -0.221 0.000 1.146 214 P CA 1.356 64.244 63.100 -0.353 0.000 0.813 214 P CB 0.178 31.602 31.700 -0.459 0.000 0.778 215 S N -2.197 113.363 115.700 -0.234 0.000 2.539 215 S HA 0.091 4.567 4.470 0.009 0.000 0.221 215 S C 0.379 174.991 174.600 0.020 0.000 0.987 215 S CA -0.256 57.967 58.200 0.038 0.000 0.929 215 S CB -0.565 62.849 63.200 0.357 0.000 0.832 215 S HN 0.110 nan 8.310 nan 0.000 0.492 216 N N 1.486 120.162 118.700 -0.039 0.000 2.708 216 N HA -0.125 4.621 4.740 0.009 0.000 0.251 216 N C -0.696 174.808 175.510 -0.010 0.000 1.123 216 N CA 1.091 54.123 53.050 -0.030 0.000 0.739 216 N CB -1.981 36.493 38.487 -0.021 0.000 1.113 216 N HN 0.314 nan 8.380 nan 0.000 0.561 217 T N 1.790 116.352 114.554 0.014 0.000 2.749 217 T HA 0.296 4.652 4.350 0.009 0.000 0.295 217 T C 0.572 175.261 174.700 -0.018 0.000 0.936 217 T CA -0.339 61.770 62.100 0.015 0.000 1.060 217 T CB 1.643 70.541 68.868 0.051 0.000 0.904 217 T HN -0.050 nan 8.240 nan 0.000 0.500 218 K N 2.718 123.097 120.400 -0.035 0.000 2.221 218 K HA 0.653 4.978 4.320 0.009 0.000 0.258 218 K C -1.110 175.452 176.600 -0.065 0.000 0.944 218 K CA -0.816 55.438 56.287 -0.055 0.000 0.823 218 K CB 2.468 34.938 32.500 -0.051 0.000 1.113 218 K HN 0.327 nan 8.250 nan 0.000 0.431 219 V N 2.864 122.724 119.914 -0.090 0.000 2.509 219 V HA 0.108 4.234 4.120 0.009 0.000 0.289 219 V C -0.903 175.120 176.094 -0.118 0.000 1.026 219 V CA -1.148 61.094 62.300 -0.097 0.000 0.872 219 V CB 1.741 33.495 31.823 -0.114 0.000 1.017 219 V HN 0.619 nan 8.190 nan 0.000 0.436 220 D N 3.789 124.133 120.400 -0.094 0.000 2.350 220 D HA 0.459 5.105 4.640 0.009 0.000 0.249 220 D C -0.092 176.162 176.300 -0.077 0.000 1.119 220 D CA -0.204 53.739 54.000 -0.094 0.000 0.886 220 D CB 2.095 42.859 40.800 -0.059 0.000 1.195 220 D HN 0.442 nan 8.370 nan 0.000 0.437 221 K N 1.926 122.276 120.400 -0.083 0.000 2.545 221 K HA 0.233 4.558 4.320 0.009 0.000 0.252 221 K C -0.517 176.101 176.600 0.030 0.000 0.948 221 K CA -0.680 55.589 56.287 -0.029 0.000 0.827 221 K CB 1.063 33.538 32.500 -0.042 0.000 1.128 221 K HN 0.106 nan 8.250 nan 0.000 0.429 226 E N 4.335 124.623 120.200 0.147 0.000 2.248 226 E HA 0.596 4.952 4.350 0.009 0.000 0.272 226 E C -2.271 174.389 176.600 0.100 0.000 1.008 226 E CA -1.557 54.915 56.400 0.120 0.000 0.856 226 E CB 2.318 32.070 29.700 0.087 0.000 1.120 226 E HN 0.446 nan 8.360 nan 0.000 0.397 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.138 63.100 0.063 0.000 0.800 227 P CB 0.000 31.735 31.700 0.058 0.000 0.726