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 2flr_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.317 61.300 0.029 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 V N 3.911 123.845 119.914 0.033 0.000 2.483 17 V HA 0.715 4.837 4.120 0.002 0.000 0.295 17 V C 1.122 177.217 176.094 0.002 0.000 1.035 17 V CA 0.401 62.710 62.300 0.014 0.000 0.896 17 V CB 1.393 33.227 31.823 0.018 0.000 0.986 17 V HN 1.133 nan 8.190 nan 0.000 0.447 18 G N 3.302 112.091 108.800 -0.019 0.000 2.153 18 G HA2 -0.171 3.791 3.960 0.002 0.000 0.252 18 G HA3 -0.171 3.791 3.960 0.002 0.000 0.252 18 G C 0.541 175.419 174.900 -0.037 0.000 0.994 18 G CA 0.340 45.414 45.100 -0.044 0.000 0.698 18 G HN 1.314 nan 8.290 nan 0.000 0.521 19 G N -0.948 107.841 108.800 -0.018 0.000 2.509 19 G HA2 0.694 4.656 3.960 0.002 0.000 0.269 19 G HA3 0.694 4.656 3.960 0.002 0.000 0.269 19 G C 0.121 175.006 174.900 -0.025 0.000 1.416 19 G CA -0.071 45.020 45.100 -0.015 0.000 1.052 19 G HN 0.527 nan 8.290 nan 0.000 0.542 20 K N -2.019 118.364 120.400 -0.028 0.000 2.283 20 K HA 0.568 4.889 4.320 0.002 0.000 0.257 20 K C -1.354 175.227 176.600 -0.031 0.000 1.066 20 K CA -0.854 55.417 56.287 -0.027 0.000 0.891 20 K CB 1.971 34.456 32.500 -0.026 0.000 1.438 20 K HN 0.203 nan 8.250 nan 0.000 0.464 21 V N 1.098 121.002 119.914 -0.017 0.000 2.567 21 V HA 0.098 4.219 4.120 0.002 0.000 0.289 21 V C -0.193 175.898 176.094 -0.004 0.000 1.049 21 V CA -0.769 61.531 62.300 -0.001 0.000 0.969 21 V CB 1.399 33.249 31.823 0.044 0.000 0.995 21 V HN 0.816 nan 8.190 nan 0.000 0.471 22 c N 8.416 127.006 118.600 -0.016 0.000 2.540 22 c HA 0.350 4.921 4.570 0.002 0.000 0.377 22 c C -2.127 171.930 174.090 -0.055 0.000 1.274 22 c CA -1.762 54.526 56.329 -0.070 0.000 1.718 22 c CB -0.234 42.194 42.510 -0.136 0.000 2.391 22 c HN 0.728 nan 8.230 nan 0.000 0.565 23 P HA -0.004 nan 4.420 nan 0.000 0.257 23 P C -0.325 176.814 177.300 -0.269 0.000 1.189 23 P CA 0.438 63.459 63.100 -0.132 0.000 0.780 23 P CB 0.170 31.810 31.700 -0.100 0.000 0.772 24 K N 3.735 123.805 120.400 -0.549 0.000 2.441 24 K HA -0.170 4.151 4.320 0.002 0.000 0.256 24 K C 1.247 177.703 176.600 -0.241 0.000 1.051 24 K CA 1.479 57.367 56.287 -0.664 0.000 1.154 24 K CB -0.866 31.269 32.500 -0.608 0.000 0.768 24 K HN 0.836 nan 8.250 nan 0.000 0.482 25 G N 3.388 112.083 108.800 -0.175 0.000 2.195 25 G HA2 -0.258 3.704 3.960 0.002 0.000 0.246 25 G HA3 -0.258 3.704 3.960 0.002 0.000 0.246 25 G C 0.455 175.148 174.900 -0.345 0.000 0.984 25 G CA 0.406 45.377 45.100 -0.216 0.000 0.633 25 G HN 0.764 nan 8.290 nan 0.000 0.525 26 E N -0.949 119.048 120.200 -0.338 0.000 2.474 26 E HA 0.246 4.597 4.350 0.002 0.000 0.195 26 E C 0.479 176.735 176.600 -0.572 0.000 1.039 26 E CA 0.462 56.627 56.400 -0.392 0.000 0.881 26 E CB 0.297 29.832 29.700 -0.275 0.000 0.970 26 E HN 0.435 nan 8.360 nan 0.000 0.486 27 c N 1.667 119.897 118.600 -0.617 0.000 2.955 27 c HA 0.201 4.772 4.570 0.002 0.000 0.229 27 c C -1.428 172.080 174.090 -0.970 0.000 1.842 27 c CA -0.990 54.849 56.329 -0.817 0.000 1.539 27 c CB 0.051 42.309 42.510 -0.420 0.000 2.869 27 c HN 0.275 nan 8.230 nan 0.000 0.503 28 P HA -0.119 nan 4.420 nan 0.000 0.223 28 P C 0.787 177.852 177.300 -0.392 0.000 1.144 28 P CA 1.430 64.149 63.100 -0.636 0.000 0.783 28 P CB -0.039 31.324 31.700 -0.562 0.000 0.771 29 W N -0.728 120.564 121.300 -0.013 0.000 3.003 29 W HA 0.359 5.021 4.660 0.002 0.000 0.257 29 W C 0.808 177.358 176.519 0.053 0.000 1.308 29 W CA -0.576 56.786 57.345 0.029 0.000 1.529 29 W CB -1.537 27.942 29.460 0.031 0.000 1.115 29 W HN -0.142 nan 8.180 nan 0.000 0.659 30 Q N 2.120 121.951 119.800 0.052 0.000 2.330 30 Q HA 0.289 4.631 4.340 0.002 0.000 0.279 30 Q C -0.563 175.553 176.000 0.193 0.000 1.024 30 Q CA 0.307 56.187 55.803 0.128 0.000 0.900 30 Q CB 0.928 29.653 28.738 -0.021 0.000 1.221 30 Q HN 0.103 nan 8.270 nan 0.000 0.396 31 V N 4.267 124.319 119.914 0.230 0.000 2.960 31 V HA 0.611 4.733 4.120 0.002 0.000 0.315 31 V C -1.183 175.086 176.094 0.292 0.000 1.087 31 V CA -1.054 61.377 62.300 0.219 0.000 0.982 31 V CB 1.899 33.826 31.823 0.174 0.000 1.039 31 V HN 0.757 nan 8.190 nan 0.000 0.437 32 L N 3.509 124.848 121.223 0.194 0.000 2.409 32 L HA 0.679 5.020 4.340 0.002 0.000 0.272 32 L C -1.184 175.705 176.870 0.032 0.000 0.980 32 L CA -0.101 54.810 54.840 0.119 0.000 0.826 32 L CB 1.531 43.497 42.059 -0.155 0.000 1.268 32 L HN 0.551 nan 8.230 nan 0.000 0.407 33 L N 5.680 126.916 121.223 0.021 0.000 2.325 33 L HA 0.666 5.008 4.340 0.002 0.000 0.278 33 L C -0.955 175.886 176.870 -0.048 0.000 1.023 33 L CA -0.698 54.143 54.840 0.003 0.000 0.811 33 L CB 1.858 43.926 42.059 0.016 0.000 1.249 33 L HN 0.550 nan 8.230 nan 0.000 0.431 34 L N 2.588 123.782 121.223 -0.049 0.000 2.388 34 L HA 0.755 5.097 4.340 0.002 0.000 0.264 34 L C -0.549 176.283 176.870 -0.064 0.000 0.998 34 L CA -0.577 54.220 54.840 -0.072 0.000 0.817 34 L CB 2.407 44.418 42.059 -0.080 0.000 1.338 34 L HN 0.247 nan 8.230 nan 0.000 0.414 38 G N 0.435 109.204 108.800 -0.051 0.000 2.267 38 G HA2 -0.245 3.717 3.960 0.002 0.000 0.257 38 G HA3 -0.245 3.717 3.960 0.002 0.000 0.257 38 G C 0.299 175.158 174.900 -0.068 0.000 0.998 38 G CA 0.310 45.377 45.100 -0.056 0.000 0.620 38 G HN 0.762 nan 8.290 nan 0.000 0.529 39 A N 0.393 123.173 122.820 -0.067 0.000 2.328 39 A HA 0.700 5.022 4.320 0.002 0.000 0.284 39 A C 0.557 178.092 177.584 -0.082 0.000 1.160 39 A CA 0.683 52.678 52.037 -0.071 0.000 0.818 39 A CB 0.564 19.527 19.000 -0.062 0.000 1.087 39 A HN 0.842 nan 8.150 nan 0.000 0.504 40 Q N 1.281 121.031 119.800 -0.085 0.000 2.304 40 Q HA 0.113 4.454 4.340 0.002 0.000 0.301 40 Q C 0.059 176.010 176.000 -0.081 0.000 1.063 40 Q CA 0.244 55.996 55.803 -0.084 0.000 0.947 40 Q CB 0.384 29.081 28.738 -0.068 0.000 1.201 40 Q HN 0.776 nan 8.270 nan 0.000 0.389 41 L N 3.892 125.058 121.223 -0.094 0.000 2.670 41 L HA 0.394 4.735 4.340 0.002 0.000 0.177 41 L C -0.380 176.393 176.870 -0.163 0.000 1.181 41 L CA 0.850 55.601 54.840 -0.149 0.000 0.856 41 L CB 0.829 42.774 42.059 -0.190 0.000 1.205 41 L HN 0.841 nan 8.230 nan 0.000 0.506 42 c N -1.954 116.560 118.600 -0.144 0.000 3.292 42 c HA 0.792 5.363 4.570 0.002 0.000 0.369 42 c C 0.446 174.534 174.090 -0.003 0.000 1.664 42 c CA -0.503 55.750 56.329 -0.127 0.000 1.204 42 c CB 0.878 43.209 42.510 -0.298 0.000 1.978 42 c HN 0.593 nan 8.230 nan 0.000 0.435 43 G N -0.838 107.979 108.800 0.028 0.000 2.753 43 G HA2 0.810 4.771 3.960 0.002 0.000 0.285 43 G HA3 0.810 4.771 3.960 0.002 0.000 0.285 43 G C -0.485 174.475 174.900 0.100 0.000 1.344 43 G CA 0.099 45.276 45.100 0.128 0.000 1.050 43 G HN 1.526 nan 8.290 nan 0.000 0.532 44 G N -2.452 106.434 108.800 0.144 0.000 2.451 44 G HA2 0.546 4.508 3.960 0.002 0.000 0.292 44 G HA3 0.546 4.508 3.960 0.002 0.000 0.292 44 G C -1.328 173.683 174.900 0.185 0.000 1.427 44 G CA -0.315 44.876 45.100 0.150 0.000 0.792 44 G HN 0.751 nan 8.290 nan 0.000 0.498 45 T N 0.047 114.718 114.554 0.194 0.000 2.893 45 T HA 0.566 4.917 4.350 0.002 0.000 0.291 45 T C -0.991 173.844 174.700 0.225 0.000 1.028 45 T CA -0.444 61.795 62.100 0.232 0.000 0.995 45 T CB 1.947 70.939 68.868 0.208 0.000 1.051 45 T HN 0.597 nan 8.240 nan 0.000 0.470 46 L N 4.210 125.589 121.223 0.259 0.000 2.257 46 L HA 0.505 4.847 4.340 0.002 0.000 0.290 46 L C 0.780 177.784 176.870 0.223 0.000 1.044 46 L CA -0.241 54.739 54.840 0.233 0.000 0.810 46 L CB 0.192 42.388 42.059 0.228 0.000 1.193 46 L HN 0.769 nan 8.230 nan 0.000 0.425 47 I N 1.271 121.967 120.570 0.210 0.000 3.645 47 I HA 0.405 4.576 4.170 0.002 0.000 0.300 47 I C -0.156 176.066 176.117 0.174 0.000 1.260 47 I CA -0.139 61.264 61.300 0.171 0.000 1.365 47 I CB -0.195 37.897 38.000 0.154 0.000 1.077 47 I HN 0.703 nan 8.210 nan 0.000 0.439 48 N N -1.063 117.762 118.700 0.208 0.000 3.348 48 N HA 0.056 4.797 4.740 0.002 0.000 0.233 48 N C 0.516 176.130 175.510 0.172 0.000 1.440 48 N CA -0.053 53.111 53.050 0.190 0.000 0.887 48 N CB 0.423 39.043 38.487 0.221 0.000 1.410 48 N HN -0.022 nan 8.380 nan 0.000 0.502 49 T N -1.816 112.812 114.554 0.125 0.000 2.792 49 T HA -0.234 4.118 4.350 0.002 0.000 0.268 49 T C 1.367 176.074 174.700 0.013 0.000 1.059 49 T CA 1.857 63.999 62.100 0.071 0.000 1.136 49 T CB -0.820 68.081 68.868 0.055 0.000 0.846 49 T HN 0.711 nan 8.240 nan 0.000 0.489 50 I N -5.278 115.268 120.570 -0.039 0.000 4.240 50 I HA 0.539 4.710 4.170 0.002 0.000 0.331 50 I C -0.579 175.281 176.117 -0.430 0.000 1.381 50 I CA -1.188 59.944 61.300 -0.280 0.000 1.136 50 I CB 0.181 37.903 38.000 -0.464 0.000 1.137 50 I HN 0.057 nan 8.210 nan 0.000 0.411 51 W N 1.345 122.667 121.300 0.038 0.000 2.656 51 W HA 0.695 5.356 4.660 0.002 0.000 0.327 51 W C -0.903 175.652 176.519 0.061 0.000 1.041 51 W CA -0.927 56.439 57.345 0.035 0.000 1.229 51 W CB 2.168 31.644 29.460 0.027 0.000 1.397 51 W HN -0.337 nan 8.180 nan 0.000 0.479 52 V N 3.867 123.976 119.914 0.324 0.000 2.656 52 V HA 0.511 4.633 4.120 0.002 0.000 0.307 52 V C -0.558 175.674 176.094 0.230 0.000 1.051 52 V CA -1.073 61.368 62.300 0.234 0.000 0.893 52 V CB 1.899 33.825 31.823 0.171 0.000 0.999 52 V HN 0.275 nan 8.190 nan 0.000 0.426 53 V N 3.280 123.314 119.914 0.200 0.000 2.483 53 V HA 0.765 4.887 4.120 0.002 0.000 0.295 53 V C 0.191 176.378 176.094 0.155 0.000 1.035 53 V CA 0.068 62.471 62.300 0.171 0.000 0.896 53 V CB 1.664 33.580 31.823 0.155 0.000 0.986 53 V HN 0.959 nan 8.190 nan 0.000 0.447 54 S N 2.371 118.158 115.700 0.144 0.000 3.144 54 S HA 0.898 5.370 4.470 0.002 0.000 0.325 54 S C -0.804 173.821 174.600 0.042 0.000 1.161 54 S CA 0.083 58.352 58.200 0.114 0.000 0.920 54 S CB 1.732 65.055 63.200 0.204 0.000 1.340 54 S HN 1.135 nan 8.310 nan 0.000 0.681 55 A N 0.519 123.299 122.820 -0.067 0.000 2.318 55 A HA 0.766 5.088 4.320 0.002 0.000 0.324 55 A C 0.944 178.377 177.584 -0.252 0.000 1.170 55 A CA 0.054 51.967 52.037 -0.208 0.000 0.810 55 A CB 0.776 19.559 19.000 -0.362 0.000 1.198 55 A HN 1.278 nan 8.150 nan 0.000 0.484 56 A N 1.721 124.371 122.820 -0.283 0.000 1.986 56 A HA -0.205 4.117 4.320 0.002 0.000 0.220 56 A C 1.794 179.131 177.584 -0.411 0.000 1.171 56 A CA 2.001 53.824 52.037 -0.357 0.000 0.640 56 A CB -1.043 17.367 19.000 -0.982 0.000 0.811 56 A HN 1.098 nan 8.150 nan 0.000 0.451 57 H N -1.430 117.353 119.070 -0.478 0.000 2.489 57 H HA -0.115 4.443 4.556 0.002 0.000 0.293 57 H C 1.991 177.066 175.328 -0.421 0.000 1.066 57 H CA 1.430 57.310 56.048 -0.280 0.000 1.305 57 H CB -1.253 28.146 29.762 -0.604 0.000 1.386 57 H HN 0.445 nan 8.280 nan 0.000 0.551 58 c N 0.937 118.932 118.600 -1.009 0.000 2.403 58 c HA -0.061 4.511 4.570 0.002 0.000 0.282 58 c C 0.895 174.389 174.090 -0.992 0.000 1.297 58 c CA 0.355 56.027 56.329 -1.094 0.000 1.785 58 c CB -1.484 40.164 42.510 -1.436 0.000 1.963 58 c HN 0.283 nan 8.230 nan 0.000 0.507 59 F N 0.210 120.053 119.950 -0.179 0.000 2.425 59 F HA 0.276 4.804 4.527 0.002 0.000 0.331 59 F C 0.789 176.610 175.800 0.034 0.000 1.085 59 F CA -1.135 56.804 58.000 -0.103 0.000 1.028 59 F CB -0.316 38.715 39.000 0.052 0.000 1.177 59 F HN 0.066 nan 8.300 nan 0.000 0.487 60 N N 1.382 119.989 118.700 -0.154 0.000 2.745 60 N HA -0.267 4.474 4.740 0.002 0.000 0.271 60 N C 0.124 175.592 175.510 -0.071 0.000 0.960 60 N CA 0.332 53.358 53.050 -0.039 0.000 0.833 60 N CB -0.468 37.987 38.487 -0.052 0.000 0.919 60 N HN 0.665 nan 8.380 nan 0.000 0.566 61 W N 0.194 121.518 121.300 0.041 0.000 2.305 61 W HA -0.207 4.454 4.660 0.002 0.000 0.308 61 W C 2.086 178.625 176.519 0.032 0.000 1.226 61 W CA 0.820 58.191 57.345 0.043 0.000 1.253 61 W CB -0.233 29.247 29.460 0.033 0.000 1.146 61 W HN 0.296 nan 8.180 nan 0.000 0.507 62 R N 0.252 120.888 120.500 0.228 0.000 2.339 62 R HA -0.046 4.296 4.340 0.002 0.000 0.199 62 R C 0.192 176.536 176.300 0.074 0.000 1.018 62 R CA 0.757 56.938 56.100 0.136 0.000 1.036 62 R CB -0.608 29.757 30.300 0.108 0.000 0.899 62 R HN 0.216 nan 8.270 nan 0.000 0.473 63 N N 0.323 119.051 118.700 0.047 0.000 2.328 63 N HA 0.065 4.807 4.740 0.002 0.000 0.247 63 N C -1.065 174.441 175.510 -0.007 0.000 1.165 63 N CA -0.154 52.901 53.050 0.007 0.000 0.873 63 N CB 0.659 39.138 38.487 -0.013 0.000 1.125 63 N HN 0.004 nan 8.380 nan 0.000 0.513 64 L N 1.268 122.502 121.223 0.019 0.000 2.265 64 L HA 0.559 4.900 4.340 0.002 0.000 0.289 64 L C -0.883 176.008 176.870 0.035 0.000 1.033 64 L CA -0.303 54.550 54.840 0.022 0.000 0.814 64 L CB 0.404 42.499 42.059 0.061 0.000 1.203 64 L HN 0.006 nan 8.230 nan 0.000 0.423 65 I N 3.793 124.372 120.570 0.016 0.000 2.892 65 I HA 0.726 4.898 4.170 0.002 0.000 0.306 65 I C -0.431 175.696 176.117 0.016 0.000 1.078 65 I CA -0.976 60.331 61.300 0.012 0.000 1.032 65 I CB 2.186 40.180 38.000 -0.010 0.000 1.229 65 I HN 0.725 nan 8.210 nan 0.000 0.435 66 A N 4.305 127.137 122.820 0.020 0.000 2.355 66 A HA 0.799 5.120 4.320 0.002 0.000 0.317 66 A C -1.103 176.487 177.584 0.010 0.000 1.094 66 A CA -0.468 51.588 52.037 0.031 0.000 0.764 66 A CB 1.606 20.638 19.000 0.053 0.000 1.230 66 A HN 0.375 nan 8.150 nan 0.000 0.448 67 V N 2.895 122.810 119.914 0.002 0.000 2.604 67 V HA 0.571 4.692 4.120 0.002 0.000 0.305 67 V C -0.451 175.655 176.094 0.020 0.000 1.043 67 V CA -0.361 61.926 62.300 -0.022 0.000 0.888 67 V CB 1.495 33.261 31.823 -0.096 0.000 0.995 67 V HN 0.828 nan 8.190 nan 0.000 0.429 68 L N 2.401 123.637 121.223 0.020 0.000 2.323 68 L HA 0.843 5.185 4.340 0.002 0.000 0.265 68 L C 1.095 177.985 176.870 0.033 0.000 1.012 68 L CA 0.372 55.244 54.840 0.053 0.000 0.820 68 L CB 1.961 44.055 42.059 0.058 0.000 1.334 68 L HN 0.881 nan 8.230 nan 0.000 0.427 69 G N 0.633 109.467 108.800 0.057 0.000 2.184 69 G HA2 -0.279 3.683 3.960 0.002 0.000 0.264 69 G HA3 -0.279 3.683 3.960 0.002 0.000 0.264 69 G C 0.136 175.058 174.900 0.037 0.000 0.975 69 G CA 0.348 45.478 45.100 0.049 0.000 0.642 69 G HN 0.584 nan 8.290 nan 0.000 0.536 70 E N -0.275 119.968 120.200 0.071 0.000 2.354 70 E HA 0.582 4.933 4.350 0.002 0.000 0.269 70 E C 0.815 177.632 176.600 0.360 0.000 1.036 70 E CA 0.039 56.478 56.400 0.066 0.000 0.876 70 E CB 0.649 30.278 29.700 -0.118 0.000 1.009 70 E HN 0.494 nan 8.360 nan 0.000 0.416 71 H N 1.798 120.985 119.070 0.196 0.000 1.997 71 H HA 0.264 4.821 4.556 0.002 0.000 0.148 71 H C -0.821 174.719 175.328 0.353 0.000 1.058 71 H CA 0.231 56.472 56.048 0.322 0.000 1.092 71 H CB 0.248 30.080 29.762 0.117 0.000 0.873 71 H HN 0.487 nan 8.280 nan 0.000 0.301 72 D N 1.667 122.047 120.400 -0.033 0.000 2.359 72 D HA 0.124 4.765 4.640 0.002 0.000 0.230 72 D C 0.956 177.170 176.300 -0.144 0.000 1.118 72 D CA -0.198 53.718 54.000 -0.140 0.000 0.844 72 D CB 0.969 41.717 40.800 -0.088 0.000 1.059 72 D HN 0.460 nan 8.370 nan 0.000 0.493 73 L N 2.639 123.733 121.223 -0.214 0.000 2.551 73 L HA -0.082 4.259 4.340 0.002 0.000 0.228 73 L C 2.060 178.835 176.870 -0.157 0.000 1.153 73 L CA 0.398 55.070 54.840 -0.280 0.000 0.851 73 L CB -0.378 41.455 42.059 -0.376 0.000 0.959 73 L HN 0.311 nan 8.230 nan 0.000 0.451 74 S N -0.370 115.270 115.700 -0.101 0.000 2.441 74 S HA -0.013 4.458 4.470 0.002 0.000 0.224 74 S C 0.670 175.247 174.600 -0.037 0.000 1.043 74 S CA -0.350 57.813 58.200 -0.062 0.000 0.948 74 S CB -0.015 63.159 63.200 -0.045 0.000 0.810 74 S HN 0.506 nan 8.310 nan 0.000 0.504 75 E N 1.058 121.241 120.200 -0.029 0.000 2.212 75 E HA 0.501 4.853 4.350 0.002 0.000 0.270 75 E C -0.699 175.919 176.600 0.030 0.000 0.956 75 E CA -0.945 55.459 56.400 0.007 0.000 0.825 75 E CB 0.588 30.293 29.700 0.009 0.000 1.167 75 E HN 0.315 nan 8.360 nan 0.000 0.400 76 H N 1.834 120.876 119.070 -0.046 0.000 2.459 76 H HA 0.351 4.908 4.556 0.002 0.000 0.332 76 H C -1.307 173.996 175.328 -0.042 0.000 1.094 76 H CA -0.834 55.185 56.048 -0.049 0.000 1.224 76 H CB 1.008 30.740 29.762 -0.050 0.000 1.449 76 H HN 0.823 nan 8.280 nan 0.000 0.484 77 D N 1.885 122.348 120.400 0.106 0.000 2.666 77 D HA 0.299 4.941 4.640 0.002 0.000 0.252 77 D C 1.409 177.776 176.300 0.111 0.000 1.143 77 D CA -0.343 53.712 54.000 0.091 0.000 1.096 77 D CB -0.099 40.692 40.800 -0.015 0.000 1.260 77 D HN 0.493 nan 8.370 nan 0.000 0.633 78 G N -0.606 108.213 108.800 0.033 0.000 2.453 78 G HA2 -0.246 3.715 3.960 0.002 0.000 0.215 78 G HA3 -0.246 3.715 3.960 0.002 0.000 0.215 78 G C 0.815 175.704 174.900 -0.018 0.000 1.201 78 G CA 0.825 45.948 45.100 0.038 0.000 0.784 78 G HN 0.623 nan 8.290 nan 0.000 0.545 79 D N 1.468 121.805 120.400 -0.105 0.000 2.426 79 D HA -0.068 4.574 4.640 0.002 0.000 0.218 79 D C 0.371 176.604 176.300 -0.112 0.000 0.978 79 D CA 0.903 54.821 54.000 -0.137 0.000 0.983 79 D CB -0.040 40.566 40.800 -0.323 0.000 0.862 79 D HN 0.365 nan 8.370 nan 0.000 0.498 80 E N 0.323 120.426 120.200 -0.163 0.000 2.248 80 E HA 0.411 4.763 4.350 0.002 0.000 0.272 80 E C 0.035 176.584 176.600 -0.084 0.000 1.008 80 E CA -0.366 55.939 56.400 -0.159 0.000 0.856 80 E CB 1.139 30.659 29.700 -0.300 0.000 1.120 80 E HN 0.017 nan 8.360 nan 0.000 0.397 81 Q N 0.749 120.520 119.800 -0.049 0.000 2.285 81 Q HA 0.574 4.915 4.340 0.002 0.000 0.269 81 Q C -1.133 174.856 176.000 -0.018 0.000 1.030 81 Q CA -0.694 55.099 55.803 -0.016 0.000 0.788 81 Q CB 2.331 31.072 28.738 0.004 0.000 1.266 81 Q HN 0.400 nan 8.270 nan 0.000 0.438 82 S N 1.847 117.539 115.700 -0.014 0.000 2.532 82 S HA 0.705 5.176 4.470 0.002 0.000 0.301 82 S C -0.662 173.934 174.600 -0.006 0.000 1.083 82 S CA -0.895 57.297 58.200 -0.015 0.000 1.025 82 S CB 1.268 64.456 63.200 -0.020 0.000 1.056 82 S HN 0.354 nan 8.310 nan 0.000 0.494 83 R N 1.070 121.570 120.500 -0.000 0.000 2.707 83 R HA 0.489 4.831 4.340 0.002 0.000 0.272 83 R C -1.063 175.246 176.300 0.014 0.000 1.011 83 R CA -0.929 55.175 56.100 0.006 0.000 0.893 83 R CB 1.372 31.678 30.300 0.011 0.000 1.233 83 R HN 0.509 nan 8.270 nan 0.000 0.464 84 R N -0.135 120.380 120.500 0.024 0.000 2.560 84 R HA 0.431 4.772 4.340 0.002 0.000 0.270 84 R C -0.205 176.128 176.300 0.056 0.000 1.074 84 R CA -0.474 55.650 56.100 0.041 0.000 1.140 84 R CB 0.663 30.988 30.300 0.042 0.000 1.073 84 R HN 0.230 nan 8.270 nan 0.000 0.527 85 V N 2.888 122.836 119.914 0.058 0.000 2.348 85 V HA 0.240 4.361 4.120 0.002 0.000 0.270 85 V C 0.865 176.982 176.094 0.038 0.000 1.037 85 V CA 0.058 62.380 62.300 0.036 0.000 0.872 85 V CB 0.903 32.764 31.823 0.063 0.000 1.002 85 V HN 0.987 nan 8.190 nan 0.000 0.464 86 A N 4.428 127.234 122.820 -0.023 0.000 1.872 86 A HA 0.005 4.326 4.320 0.002 0.000 0.214 86 A C 0.973 178.523 177.584 -0.058 0.000 1.187 86 A CA 1.038 53.041 52.037 -0.057 0.000 0.614 86 A CB 0.070 18.953 19.000 -0.196 0.000 0.826 86 A HN 0.717 nan 8.150 nan 0.000 0.442 87 Q N -1.419 118.331 119.800 -0.084 0.000 2.418 87 Q HA 0.564 4.906 4.340 0.002 0.000 0.282 87 Q C -2.200 173.763 176.000 -0.060 0.000 1.044 87 Q CA -0.615 55.150 55.803 -0.063 0.000 0.813 87 Q CB 2.454 31.150 28.738 -0.070 0.000 1.428 87 Q HN 0.118 nan 8.270 nan 0.000 0.402 88 V N 4.127 123.988 119.914 -0.089 0.000 2.444 88 V HA 0.530 4.652 4.120 0.002 0.000 0.294 88 V C -0.560 175.457 176.094 -0.128 0.000 1.022 88 V CA -0.522 61.654 62.300 -0.207 0.000 0.850 88 V CB 1.431 33.018 31.823 -0.393 0.000 0.992 88 V HN 0.636 nan 8.190 nan 0.000 0.426 89 I N 6.483 127.014 120.570 -0.065 0.000 2.406 89 I HA 0.636 4.807 4.170 0.002 0.000 0.290 89 I C -0.349 175.836 176.117 0.113 0.000 0.999 89 I CA -0.589 60.711 61.300 0.000 0.000 1.124 89 I CB 1.731 39.696 38.000 -0.058 0.000 1.289 89 I HN 0.628 nan 8.210 nan 0.000 0.441 90 I N 3.562 124.247 120.570 0.192 0.000 2.892 90 I HA 0.708 4.879 4.170 0.002 0.000 0.306 90 I C -2.861 173.467 176.117 0.351 0.000 1.078 90 I CA -2.832 58.608 61.300 0.233 0.000 1.032 90 I CB 2.184 40.224 38.000 0.067 0.000 1.229 90 I HN 0.175 nan 8.210 nan 0.000 0.435 91 P HA 0.090 nan 4.420 nan 0.000 0.269 91 P C 0.522 177.892 177.300 0.117 0.000 1.209 91 P CA -0.158 62.926 63.100 -0.026 0.000 0.776 91 P CB 0.779 32.096 31.700 -0.638 0.000 0.876 92 S N -0.092 115.704 115.700 0.160 0.000 2.474 92 S HA -0.119 4.353 4.470 0.002 0.000 0.235 92 S C 1.360 175.996 174.600 0.061 0.000 0.997 92 S CA 1.433 59.712 58.200 0.131 0.000 0.949 92 S CB -1.368 61.917 63.200 0.142 0.000 0.766 92 S HN 0.594 nan 8.310 nan 0.000 0.517 93 T N -2.252 112.272 114.554 -0.048 0.000 3.129 93 T HA 0.172 4.523 4.350 0.002 0.000 0.251 93 T C 0.287 175.013 174.700 0.043 0.000 1.117 93 T CA -0.438 61.598 62.100 -0.107 0.000 1.034 93 T CB -0.648 67.934 68.868 -0.476 0.000 0.968 93 T HN 0.456 nan 8.240 nan 0.000 0.526 94 Y N 1.947 122.241 120.300 -0.011 0.000 2.336 94 Y HA 0.486 5.037 4.550 0.002 0.000 0.331 94 Y C -0.705 175.257 175.900 0.104 0.000 1.211 94 Y CA -1.276 56.878 58.100 0.090 0.000 1.346 94 Y CB 0.829 39.333 38.460 0.072 0.000 1.271 94 Y HN -0.061 nan 8.280 nan 0.000 0.538 95 V N 8.220 127.615 119.914 -0.866 0.000 2.444 95 V HA 0.317 4.439 4.120 0.002 0.000 0.294 95 V C -2.322 173.249 176.094 -0.872 0.000 1.022 95 V CA -2.338 59.635 62.300 -0.546 0.000 0.850 95 V CB 1.484 33.149 31.823 -0.262 0.000 0.992 95 V HN 0.752 nan 8.190 nan 0.000 0.426 96 P HA 0.135 nan 4.420 nan 0.000 0.260 96 P C 1.027 178.364 177.300 0.062 0.000 1.172 96 P CA 1.779 64.904 63.100 0.042 0.000 0.760 96 P CB 0.406 32.219 31.700 0.188 0.000 0.773 97 G N 1.594 110.578 108.800 0.308 0.000 2.234 97 G HA2 -0.218 3.743 3.960 0.002 0.000 0.235 97 G HA3 -0.218 3.743 3.960 0.002 0.000 0.235 97 G C 0.448 175.420 174.900 0.121 0.000 0.997 97 G CA 0.308 45.562 45.100 0.257 0.000 0.623 97 G HN 0.774 nan 8.290 nan 0.000 0.514 98 T N -2.191 112.408 114.554 0.075 0.000 2.880 98 T HA 0.625 4.976 4.350 0.002 0.000 0.279 98 T C 1.280 176.193 174.700 0.356 0.000 0.990 98 T CA 1.098 63.219 62.100 0.035 0.000 0.938 98 T CB 1.567 70.387 68.868 -0.081 0.000 1.206 98 T HN 1.000 nan 8.240 nan 0.000 0.573 99 T N -2.905 111.783 114.554 0.222 0.000 3.084 99 T HA 0.276 4.628 4.350 0.002 0.000 0.270 99 T C 0.321 175.164 174.700 0.239 0.000 1.008 99 T CA -0.543 61.771 62.100 0.358 0.000 0.900 99 T CB -0.677 68.296 68.868 0.176 0.000 1.084 99 T HN 0.660 nan 8.240 nan 0.000 0.538 100 N N 1.317 120.118 118.700 0.168 0.000 2.479 100 N HA 0.112 4.854 4.740 0.002 0.000 0.285 100 N C -0.666 174.906 175.510 0.102 0.000 1.075 100 N CA -0.494 52.567 53.050 0.019 0.000 0.967 100 N CB 0.207 38.662 38.487 -0.053 0.000 1.137 100 N HN 0.274 nan 8.380 nan 0.000 0.472 101 H N 0.865 119.986 119.070 0.084 0.000 2.819 101 H HA -0.160 4.398 4.556 0.002 0.000 0.323 101 H C -1.079 174.207 175.328 -0.070 0.000 1.243 101 H CA 0.458 56.441 56.048 -0.107 0.000 1.163 101 H CB -1.290 28.381 29.762 -0.151 0.000 1.493 101 H HN 0.664 nan 8.280 nan 0.000 0.434 102 D N 1.083 121.478 120.400 -0.008 0.000 2.639 102 D HA 0.472 5.113 4.640 0.002 0.000 0.233 102 D C 0.213 176.380 176.300 -0.221 0.000 1.161 102 D CA -0.193 53.758 54.000 -0.081 0.000 1.003 102 D CB -0.049 40.820 40.800 0.116 0.000 1.034 102 D HN 0.497 nan 8.370 nan 0.000 0.514 103 I N 0.408 120.776 120.570 -0.336 0.000 2.894 103 I HA 0.760 4.931 4.170 0.002 0.000 0.302 103 I C -1.835 174.203 176.117 -0.133 0.000 1.188 103 I CA -0.765 60.363 61.300 -0.286 0.000 1.014 103 I CB 1.880 39.516 38.000 -0.606 0.000 1.242 103 I HN 0.184 nan 8.210 nan 0.000 0.430 104 A N 6.223 129.053 122.820 0.018 0.000 2.486 104 A HA 0.740 5.061 4.320 0.002 0.000 0.300 104 A C -2.166 175.489 177.584 0.117 0.000 1.048 104 A CA -0.470 51.617 52.037 0.082 0.000 0.696 104 A CB 1.717 20.806 19.000 0.148 0.000 1.278 104 A HN 0.689 nan 8.150 nan 0.000 0.405 105 L N 2.345 123.635 121.223 0.111 0.000 2.313 105 L HA 0.816 5.157 4.340 0.002 0.000 0.283 105 L C -1.680 175.297 176.870 0.179 0.000 1.013 105 L CA -0.479 54.449 54.840 0.147 0.000 0.816 105 L CB 1.273 43.341 42.059 0.014 0.000 1.236 105 L HN 0.549 nan 8.230 nan 0.000 0.419 106 L N 5.062 126.429 121.223 0.240 0.000 2.329 106 L HA 0.586 4.928 4.340 0.002 0.000 0.279 106 L C -0.113 176.807 176.870 0.084 0.000 1.014 106 L CA -0.260 54.654 54.840 0.123 0.000 0.814 106 L CB 1.607 43.708 42.059 0.070 0.000 1.257 106 L HN 0.594 nan 8.230 nan 0.000 0.424 107 R N 3.411 123.793 120.500 -0.196 0.000 2.229 107 R HA 0.566 4.907 4.340 0.002 0.000 0.332 107 R C -0.897 175.162 176.300 -0.402 0.000 0.989 107 R CA -0.573 55.072 56.100 -0.758 0.000 0.842 107 R CB 0.599 30.446 30.300 -0.754 0.000 1.119 107 R HN 0.609 nan 8.270 nan 0.000 0.456 108 L N 3.147 124.145 121.223 -0.376 0.000 2.466 108 L HA 0.078 4.419 4.340 0.002 0.000 0.257 108 L C 1.859 178.634 176.870 -0.158 0.000 1.189 108 L CA -0.490 54.248 54.840 -0.170 0.000 0.813 108 L CB 0.615 42.605 42.059 -0.114 0.000 1.118 108 L HN 0.691 nan 8.230 nan 0.000 0.471 109 H N 0.483 119.481 119.070 -0.119 0.000 2.363 109 H HA 0.083 4.640 4.556 0.002 0.000 0.301 109 H C -0.049 175.223 175.328 -0.093 0.000 1.074 109 H CA 1.119 57.109 56.048 -0.097 0.000 1.354 109 H CB 0.748 30.476 29.762 -0.057 0.000 1.397 109 H HN 0.458 nan 8.280 nan 0.000 0.516 110 Q N 0.978 120.852 119.800 0.123 0.000 2.372 110 Q HA 0.338 4.679 4.340 0.002 0.000 0.273 110 Q C -2.530 173.469 176.000 -0.003 0.000 1.078 110 Q CA -2.256 53.587 55.803 0.068 0.000 0.806 110 Q CB 2.680 31.458 28.738 0.066 0.000 1.332 110 Q HN 0.249 nan 8.270 nan 0.000 0.435 111 P HA 0.009 nan 4.420 nan 0.000 0.268 111 P C 0.041 177.343 177.300 0.004 0.000 1.208 111 P CA -0.062 63.026 63.100 -0.020 0.000 0.777 111 P CB 0.612 32.306 31.700 -0.011 0.000 0.875 112 V N 0.712 120.634 119.914 0.013 0.000 3.262 112 V HA 0.502 4.623 4.120 0.002 0.000 0.313 112 V C 0.183 176.295 176.094 0.029 0.000 1.070 112 V CA -0.688 61.626 62.300 0.023 0.000 1.049 112 V CB 0.988 32.832 31.823 0.035 0.000 1.157 112 V HN 0.275 nan 8.190 nan 0.000 0.454 113 V N 1.642 121.575 119.914 0.032 0.000 2.630 113 V HA 0.463 4.584 4.120 0.002 0.000 0.305 113 V C 0.032 176.151 176.094 0.041 0.000 1.046 113 V CA -0.619 61.701 62.300 0.034 0.000 0.934 113 V CB 1.515 33.355 31.823 0.028 0.000 1.003 113 V HN 0.745 nan 8.190 nan 0.000 0.451 114 L N 4.126 125.375 121.223 0.043 0.000 2.334 114 L HA 0.777 5.119 4.340 0.002 0.000 0.277 114 L C 0.336 177.228 176.870 0.037 0.000 1.075 114 L CA -0.043 54.824 54.840 0.046 0.000 0.804 114 L CB 1.694 43.784 42.059 0.053 0.000 1.174 114 L HN 0.933 nan 8.230 nan 0.000 0.438 115 T N -3.093 111.480 114.554 0.031 0.000 2.731 115 T HA 0.208 4.559 4.350 0.002 0.000 0.300 115 T C 0.165 174.849 174.700 -0.026 0.000 1.283 115 T CA -0.733 61.382 62.100 0.026 0.000 1.005 115 T CB 1.394 70.302 68.868 0.067 0.000 1.420 115 T HN 0.416 nan 8.240 nan 0.000 0.503 116 D N -0.149 120.205 120.400 -0.078 0.000 2.315 116 D HA -0.015 4.626 4.640 0.002 0.000 0.211 116 D C 1.013 177.013 176.300 -0.501 0.000 0.977 116 D CA 1.516 55.357 54.000 -0.265 0.000 0.894 116 D CB -0.222 40.383 40.800 -0.325 0.000 0.910 116 D HN 0.714 nan 8.370 nan 0.000 0.490 117 H N -1.873 117.155 119.070 -0.070 0.000 2.672 117 H HA 0.389 4.946 4.556 0.002 0.000 0.277 117 H C -0.568 174.709 175.328 -0.085 0.000 1.074 117 H CA -0.145 55.844 56.048 -0.098 0.000 1.173 117 H CB 0.975 30.693 29.762 -0.074 0.000 1.558 117 H HN -0.168 nan 8.280 nan 0.000 0.539 118 V N 1.551 121.464 119.914 -0.001 0.000 2.559 118 V HA 0.323 4.444 4.120 0.002 0.000 0.289 118 V C -0.928 175.186 176.094 0.034 0.000 1.036 118 V CA -0.720 61.595 62.300 0.025 0.000 0.887 118 V CB 1.878 33.733 31.823 0.053 0.000 1.022 118 V HN -0.066 nan 8.190 nan 0.000 0.442 119 V N 6.383 126.333 119.914 0.059 0.000 3.007 119 V HA 0.636 4.758 4.120 0.002 0.000 0.311 119 V C -2.598 173.668 176.094 0.287 0.000 1.120 119 V CA -2.050 60.338 62.300 0.146 0.000 0.980 119 V CB 3.175 35.085 31.823 0.145 0.000 1.033 119 V HN 0.652 nan 8.190 nan 0.000 0.429 120 P HA 0.477 nan 4.420 nan 0.000 0.282 120 P C -1.242 176.227 177.300 0.281 0.000 1.259 120 P CA -0.624 62.645 63.100 0.280 0.000 0.826 120 P CB 0.968 32.777 31.700 0.182 0.000 1.064 121 L N 2.029 123.325 121.223 0.123 0.000 2.309 121 L HA 0.376 4.718 4.340 0.002 0.000 0.282 121 L C -0.765 176.028 176.870 -0.128 0.000 1.036 121 L CA -0.619 54.034 54.840 -0.312 0.000 0.806 121 L CB 0.517 42.219 42.059 -0.594 0.000 1.220 121 L HN 0.433 nan 8.230 nan 0.000 0.429 122 C N 4.950 124.136 119.300 -0.190 0.000 2.648 122 C HA 0.260 4.722 4.460 0.002 0.000 0.419 122 C C 0.343 175.389 174.990 0.093 0.000 1.352 122 C CA -0.701 58.279 59.018 -0.063 0.000 1.816 122 C CB -0.553 27.050 27.740 -0.229 0.000 2.598 122 C HN 0.673 nan 8.230 nan 0.000 0.598 123 L N 8.049 129.357 121.223 0.141 0.000 2.260 123 L HA 0.485 4.826 4.340 0.002 0.000 0.289 123 L C -1.558 175.458 176.870 0.243 0.000 1.057 123 L CA -1.124 53.823 54.840 0.179 0.000 0.811 123 L CB 0.380 42.520 42.059 0.134 0.000 1.184 123 L HN 0.525 nan 8.230 nan 0.000 0.429 124 P HA 0.154 nan 4.420 nan 0.000 0.279 124 P C -1.014 176.404 177.300 0.197 0.000 1.282 124 P CA -0.563 62.737 63.100 0.333 0.000 0.788 124 P CB 0.691 32.573 31.700 0.303 0.000 1.139 125 E N -0.318 119.983 120.200 0.168 0.000 2.283 125 E HA 0.087 4.439 4.350 0.002 0.000 0.278 125 E C 1.417 178.085 176.600 0.113 0.000 1.027 125 E CA -0.494 55.969 56.400 0.105 0.000 0.843 125 E CB 0.797 30.527 29.700 0.050 0.000 1.062 125 E HN 0.267 nan 8.360 nan 0.000 0.401 126 R N 1.702 122.249 120.500 0.078 0.000 2.115 126 R HA -0.217 4.124 4.340 0.002 0.000 0.239 126 R C 1.958 178.265 176.300 0.012 0.000 1.133 126 R CA 2.868 58.997 56.100 0.047 0.000 0.935 126 R CB -0.646 29.681 30.300 0.045 0.000 0.853 126 R HN 0.816 nan 8.270 nan 0.000 0.433 127 T N -0.468 114.096 114.554 0.017 0.000 2.624 127 T HA -0.269 4.083 4.350 0.002 0.000 0.268 127 T C 1.012 175.700 174.700 -0.019 0.000 1.041 127 T CA 1.110 63.206 62.100 -0.006 0.000 1.159 127 T CB -0.865 68.007 68.868 0.007 0.000 0.863 127 T HN 0.271 nan 8.240 nan 0.000 0.434 128 F N 3.346 123.207 119.950 -0.149 0.000 2.602 128 F HA 0.417 4.945 4.527 0.002 0.000 0.367 128 F C -0.008 175.617 175.800 -0.292 0.000 1.126 128 F CA -0.432 57.424 58.000 -0.240 0.000 1.321 128 F CB 0.147 38.991 39.000 -0.261 0.000 1.094 128 F HN 0.212 nan 8.300 nan 0.000 0.594 135 F N 1.351 121.322 119.950 0.034 0.000 2.397 135 F HA 0.597 5.126 4.527 0.003 0.000 0.331 135 F C 0.171 176.009 175.800 0.063 0.000 1.090 135 F CA -0.097 57.937 58.000 0.058 0.000 1.065 135 F CB 2.102 41.151 39.000 0.083 0.000 1.184 135 F HN -0.114 nan 8.300 nan 0.000 0.499 136 S N 1.717 117.558 115.700 0.235 0.000 2.618 136 S HA 0.702 5.173 4.470 0.002 0.000 0.277 136 S C -1.229 173.384 174.600 0.022 0.000 1.138 136 S CA -0.816 57.426 58.200 0.070 0.000 0.844 136 S CB 1.793 64.855 63.200 -0.230 0.000 1.127 136 S HN 0.381 nan 8.310 nan 0.000 0.474 137 L N 1.889 123.147 121.223 0.057 0.000 2.307 137 L HA 0.714 5.056 4.340 0.002 0.000 0.284 137 L C -0.931 175.924 176.870 -0.026 0.000 1.023 137 L CA -0.812 54.053 54.840 0.041 0.000 0.810 137 L CB 1.518 43.614 42.059 0.061 0.000 1.231 137 L HN 0.303 nan 8.230 nan 0.000 0.423 138 V N 1.476 121.400 119.914 0.016 0.000 2.715 138 V HA 0.721 4.842 4.120 0.002 0.000 0.310 138 V C -0.103 176.028 176.094 0.061 0.000 1.054 138 V CA -0.401 61.953 62.300 0.089 0.000 0.928 138 V CB 2.037 33.975 31.823 0.192 0.000 1.007 138 V HN 0.950 nan 8.190 nan 0.000 0.437 139 S N 1.281 117.009 115.700 0.047 0.000 2.607 139 S HA 1.027 5.499 4.470 0.002 0.000 0.273 139 S C -0.348 174.174 174.600 -0.129 0.000 1.148 139 S CA -0.209 57.950 58.200 -0.068 0.000 0.833 139 S CB 2.217 65.352 63.200 -0.109 0.000 1.130 139 S HN 1.749 nan 8.310 nan 0.000 0.470 140 G N -0.518 108.098 108.800 -0.306 0.000 2.324 140 G HA2 0.377 4.339 3.960 0.002 0.000 0.293 140 G HA3 0.377 4.339 3.960 0.002 0.000 0.293 140 G C -1.919 172.693 174.900 -0.479 0.000 1.297 140 G CA -0.800 44.087 45.100 -0.354 0.000 0.853 140 G HN 0.643 nan 8.290 nan 0.000 0.535 141 W N 1.502 122.802 121.300 0.000 0.000 2.159 141 W HA 0.506 5.167 4.660 0.002 0.000 0.375 141 W C 0.671 177.182 176.519 -0.013 0.000 0.794 141 W CA -0.276 57.058 57.345 -0.018 0.000 2.716 141 W CB 1.029 30.468 29.460 -0.034 0.000 1.583 141 W HN 0.824 nan 8.180 nan 0.000 0.702 142 G N 0.637 109.502 108.800 0.109 0.000 2.531 142 G HA2 0.335 4.297 3.960 0.002 0.000 0.313 142 G HA3 0.335 4.297 3.960 0.002 0.000 0.313 142 G C -0.084 174.853 174.900 0.062 0.000 1.238 142 G CA -0.556 44.595 45.100 0.084 0.000 0.994 142 G HN 0.033 nan 8.290 nan 0.000 0.493 143 Q N -0.802 119.029 119.800 0.051 0.000 2.326 143 Q HA 0.030 4.372 4.340 0.002 0.000 0.314 143 Q C 0.935 176.953 176.000 0.029 0.000 1.091 143 Q CA 0.153 55.979 55.803 0.037 0.000 0.974 143 Q CB 0.956 29.713 28.738 0.032 0.000 1.220 143 Q HN 0.382 nan 8.270 nan 0.000 0.398 144 L N 1.735 122.971 121.223 0.022 0.000 2.509 144 L HA 0.171 4.513 4.340 0.002 0.000 0.222 144 L C 0.299 177.175 176.870 0.009 0.000 1.123 144 L CA 0.443 55.291 54.840 0.013 0.000 0.856 144 L CB 0.143 42.208 42.059 0.009 0.000 0.985 144 L HN 0.451 nan 8.230 nan 0.000 0.456 145 L N -1.431 119.799 121.223 0.010 0.000 2.540 145 L HA 0.304 4.646 4.340 0.002 0.000 0.256 145 L C -1.025 175.850 176.870 0.008 0.000 1.001 145 L CA -1.012 53.831 54.840 0.005 0.000 0.843 145 L CB 2.491 44.551 42.059 0.001 0.000 1.436 145 L HN -0.228 nan 8.230 nan 0.000 0.410 146 D N 1.843 122.245 120.400 0.004 0.000 2.472 146 D HA 0.216 4.857 4.640 0.002 0.000 0.237 146 D C 0.189 176.490 176.300 0.003 0.000 1.141 146 D CA 0.722 54.724 54.000 0.003 0.000 0.875 146 D CB 0.603 41.398 40.800 -0.009 0.000 1.192 146 D HN 0.426 nan 8.370 nan 0.000 0.450 150 A N 0.260 123.087 122.820 0.012 0.000 2.401 150 A HA 0.659 4.981 4.320 0.002 0.000 0.259 150 A C 1.103 178.702 177.584 0.025 0.000 1.103 150 A CA 0.744 52.790 52.037 0.015 0.000 0.789 150 A CB -0.327 18.680 19.000 0.011 0.000 1.035 150 A HN 1.852 nan 8.150 nan 0.000 0.491 151 T N 0.293 114.867 114.554 0.033 0.000 2.748 151 T HA 0.544 4.895 4.350 0.002 0.000 0.304 151 T C 0.515 175.254 174.700 0.066 0.000 1.041 151 T CA -0.029 62.105 62.100 0.056 0.000 1.033 151 T CB 0.681 69.585 68.868 0.061 0.000 0.995 151 T HN 1.350 nan 8.240 nan 0.000 0.536 152 A N 0.218 123.102 122.820 0.106 0.000 2.248 152 A HA 0.742 5.063 4.320 0.002 0.000 0.316 152 A C 0.936 178.636 177.584 0.192 0.000 1.101 152 A CA -0.990 51.117 52.037 0.117 0.000 0.875 152 A CB 0.470 19.521 19.000 0.085 0.000 1.207 152 A HN 0.912 nan 8.150 nan 0.000 0.504 153 L N -1.142 120.175 121.223 0.156 0.000 2.624 153 L HA 0.241 4.582 4.340 0.002 0.000 0.222 153 L C 0.411 177.386 176.870 0.175 0.000 1.046 153 L CA 0.407 55.314 54.840 0.112 0.000 0.872 153 L CB 0.068 42.133 42.059 0.010 0.000 1.190 153 L HN 0.672 nan 8.230 nan 0.000 0.487 154 E N 1.753 122.007 120.200 0.090 0.000 2.156 154 E HA 0.251 4.603 4.350 0.002 0.000 0.279 154 E C -0.901 175.665 176.600 -0.057 0.000 0.965 154 E CA -0.894 55.443 56.400 -0.105 0.000 0.789 154 E CB 2.570 32.151 29.700 -0.200 0.000 1.098 154 E HN -0.087 nan 8.360 nan 0.000 0.397 155 L N 3.955 125.105 121.223 -0.123 0.000 2.678 155 L HA -0.087 4.254 4.340 0.002 0.000 0.285 155 L C -0.676 175.984 176.870 -0.350 0.000 1.233 155 L CA 1.123 55.556 54.840 -0.677 0.000 0.920 155 L CB 0.035 41.819 42.059 -0.459 0.000 1.176 155 L HN 0.515 nan 8.230 nan 0.000 0.495 156 M N 5.798 125.164 119.600 -0.390 0.000 2.472 156 M HA 0.505 4.987 4.480 0.002 0.000 0.331 156 M C -0.647 175.553 176.300 -0.167 0.000 1.170 156 M CA -0.548 54.640 55.300 -0.187 0.000 1.009 156 M CB 1.494 34.021 32.600 -0.122 0.000 1.672 156 M HN 0.460 nan 8.290 nan 0.000 0.453 157 V N 4.013 123.867 119.914 -0.099 0.000 2.789 157 V HA 0.768 4.890 4.120 0.002 0.000 0.311 157 V C -2.055 174.028 176.094 -0.019 0.000 1.073 157 V CA -0.804 61.455 62.300 -0.068 0.000 0.921 157 V CB 2.601 34.371 31.823 -0.088 0.000 1.009 157 V HN 0.794 nan 8.190 nan 0.000 0.426 158 L N 5.387 126.624 121.223 0.023 0.000 2.410 158 L HA 0.580 4.921 4.340 0.002 0.000 0.270 158 L C -0.431 176.504 176.870 0.108 0.000 0.983 158 L CA -0.033 54.846 54.840 0.065 0.000 0.822 158 L CB 1.991 44.110 42.059 0.101 0.000 1.285 158 L HN 0.783 nan 8.230 nan 0.000 0.409 159 N N 3.560 122.331 118.700 0.117 0.000 2.408 159 N HA 0.521 5.262 4.740 0.002 0.000 0.257 159 N C -0.962 174.767 175.510 0.365 0.000 1.064 159 N CA -0.491 52.660 53.050 0.169 0.000 0.952 159 N CB 0.865 39.367 38.487 0.024 0.000 1.093 159 N HN 0.515 nan 8.380 nan 0.000 0.490 160 V N 2.231 122.383 119.914 0.397 0.000 2.628 160 V HA 0.700 4.822 4.120 0.002 0.000 0.306 160 V C -2.474 173.835 176.094 0.357 0.000 1.045 160 V CA -2.397 60.167 62.300 0.440 0.000 0.905 160 V CB 1.662 33.672 31.823 0.312 0.000 0.997 160 V HN 0.515 nan 8.190 nan 0.000 0.436 161 P HA 0.380 nan 4.420 nan 0.000 0.285 161 P C -0.834 176.366 177.300 -0.166 0.000 1.259 161 P CA -0.484 62.355 63.100 -0.435 0.000 0.794 161 P CB 1.571 32.879 31.700 -0.653 0.000 0.940 162 R N 2.542 122.944 120.500 -0.162 0.000 2.532 162 R HA 0.570 4.912 4.340 0.002 0.000 0.272 162 R C -0.929 175.284 176.300 -0.146 0.000 1.032 162 R CA -0.622 55.450 56.100 -0.047 0.000 1.089 162 R CB 0.358 30.600 30.300 -0.096 0.000 1.098 162 R HN 0.365 nan 8.270 nan 0.000 0.526 163 L N 2.796 123.950 121.223 -0.116 0.000 2.388 163 L HA 0.458 4.799 4.340 0.002 0.000 0.264 163 L C -0.174 176.612 176.870 -0.140 0.000 0.998 163 L CA -0.415 54.308 54.840 -0.195 0.000 0.817 163 L CB 2.010 43.849 42.059 -0.366 0.000 1.338 163 L HN 0.644 nan 8.230 nan 0.000 0.414 164 M N 0.782 120.293 119.600 -0.149 0.000 2.250 164 M HA 0.177 4.658 4.480 0.002 0.000 0.344 164 M C 1.194 177.429 176.300 -0.109 0.000 1.150 164 M CA -0.211 55.019 55.300 -0.117 0.000 1.147 164 M CB 1.411 33.942 32.600 -0.115 0.000 1.498 164 M HN 0.762 nan 8.290 nan 0.000 0.461 165 T N 0.669 115.178 114.554 -0.076 0.000 2.721 165 T HA -0.222 4.129 4.350 0.002 0.000 0.268 165 T C 1.559 176.212 174.700 -0.079 0.000 1.038 165 T CA 1.645 63.704 62.100 -0.068 0.000 1.145 165 T CB -0.148 68.694 68.868 -0.044 0.000 0.858 165 T HN 0.646 nan 8.240 nan 0.000 0.459 166 Q N 0.513 120.268 119.800 -0.076 0.000 2.045 166 Q HA -0.167 4.175 4.340 0.002 0.000 0.206 166 Q C 2.270 178.222 176.000 -0.080 0.000 0.991 166 Q CA 1.629 57.391 55.803 -0.068 0.000 0.851 166 Q CB -0.182 28.519 28.738 -0.063 0.000 0.911 166 Q HN 0.521 nan 8.270 nan 0.000 0.418 167 D N -0.263 120.074 120.400 -0.104 0.000 2.178 167 D HA -0.151 4.490 4.640 0.002 0.000 0.201 167 D C 1.950 178.143 176.300 -0.179 0.000 0.980 167 D CA 0.760 54.685 54.000 -0.126 0.000 0.842 167 D CB -0.201 40.507 40.800 -0.154 0.000 0.948 167 D HN 0.295 nan 8.370 nan 0.000 0.472 168 c N 0.854 119.325 118.600 -0.215 0.000 2.453 168 c HA 0.008 4.580 4.570 0.002 0.000 0.277 168 c C 1.262 175.289 174.090 -0.104 0.000 1.262 168 c CA -0.223 55.945 56.329 -0.269 0.000 1.718 168 c CB -0.949 41.435 42.510 -0.210 0.000 2.031 168 c HN 0.150 nan 8.230 nan 0.000 0.480 169 L N 2.874 124.054 121.223 -0.071 0.000 2.559 169 L HA 0.186 4.528 4.340 0.002 0.000 0.274 169 L C -1.082 175.772 176.870 -0.026 0.000 1.205 169 L CA -0.947 53.871 54.840 -0.037 0.000 0.907 169 L CB -0.717 41.321 42.059 -0.035 0.000 1.153 169 L HN 0.386 nan 8.230 nan 0.000 0.490 176 I N 1.885 122.457 120.570 0.004 0.000 2.306 176 I HA 0.187 4.359 4.170 0.002 0.000 0.288 176 I C 1.337 177.456 176.117 0.003 0.000 1.036 176 I CA -0.170 61.136 61.300 0.010 0.000 1.221 176 I CB 0.062 38.067 38.000 0.008 0.000 1.385 176 I HN 0.593 nan 8.210 nan 0.000 0.472 177 T N 2.619 117.180 114.554 0.011 0.000 2.852 177 T HA 0.218 4.569 4.350 0.002 0.000 0.281 177 T C 1.278 175.941 174.700 -0.062 0.000 0.993 177 T CA -0.511 61.582 62.100 -0.013 0.000 0.933 177 T CB 1.259 70.147 68.868 0.033 0.000 1.187 177 T HN 0.616 nan 8.240 nan 0.000 0.559 178 E N -0.106 119.979 120.200 -0.193 0.000 2.409 178 E HA -0.150 4.201 4.350 0.002 0.000 0.198 178 E C 0.445 176.829 176.600 -0.360 0.000 1.024 178 E CA 1.058 57.269 56.400 -0.316 0.000 0.861 178 E CB -0.466 28.949 29.700 -0.474 0.000 0.788 178 E HN 0.816 nan 8.360 nan 0.000 0.521 179 Y N 0.614 120.909 120.300 -0.008 0.000 2.493 179 Y HA 0.380 4.931 4.550 0.002 0.000 0.275 179 Y C 0.918 176.870 175.900 0.086 0.000 1.183 179 Y CA 0.046 58.156 58.100 0.017 0.000 1.258 179 Y CB 0.098 38.504 38.460 -0.091 0.000 1.108 179 Y HN -0.053 nan 8.280 nan 0.000 0.521 180 M N -0.560 119.142 119.600 0.169 0.000 2.704 180 M HA 0.589 5.071 4.480 0.002 0.000 0.284 180 M C -1.416 175.004 176.300 0.200 0.000 1.275 180 M CA -1.063 54.315 55.300 0.131 0.000 0.811 180 M CB 3.103 35.739 32.600 0.059 0.000 1.741 180 M HN -0.056 nan 8.290 nan 0.000 0.458 181 F N -1.418 118.572 119.950 0.066 0.000 2.719 181 F HA 0.797 5.326 4.527 0.002 0.000 0.309 181 F C -1.951 173.906 175.800 0.094 0.000 1.138 181 F CA -1.455 56.559 58.000 0.024 0.000 0.943 181 F CB 0.691 39.676 39.000 -0.026 0.000 1.304 181 F HN 0.607 nan 8.300 nan 0.000 0.445 182 c N 1.987 120.756 118.600 0.282 0.000 2.435 182 c HA 0.994 5.566 4.570 0.002 0.000 0.333 182 c C -0.103 174.170 174.090 0.305 0.000 1.202 182 c CA -0.183 56.273 56.329 0.212 0.000 1.830 182 c CB 0.752 43.282 42.510 0.034 0.000 2.326 182 c HN 1.164 nan 8.230 nan 0.000 0.507 183 A N 1.914 124.964 122.820 0.383 0.000 2.497 183 A HA 0.672 4.993 4.320 0.002 0.000 0.280 183 A C -1.459 176.396 177.584 0.452 0.000 1.065 183 A CA -0.376 51.862 52.037 0.336 0.000 0.781 183 A CB 0.292 19.482 19.000 0.318 0.000 1.289 183 A HN 0.744 nan 8.150 nan 0.000 0.415 184 Y N 1.021 121.403 120.300 0.137 0.000 2.403 184 Y HA 0.447 4.998 4.550 0.002 0.000 0.323 184 Y C 1.668 177.255 175.900 -0.521 0.000 1.226 184 Y CA 0.360 58.424 58.100 -0.059 0.000 1.235 184 Y CB 1.799 40.279 38.460 0.032 0.000 1.248 184 Y HN 0.705 nan 8.280 nan 0.000 0.489 185 S N -1.659 113.805 115.700 -0.393 0.000 2.512 185 S HA -0.040 4.431 4.470 0.002 0.000 0.216 185 S C 0.454 174.977 174.600 -0.128 0.000 1.006 185 S CA 0.093 58.011 58.200 -0.471 0.000 0.915 185 S CB -0.198 62.723 63.200 -0.465 0.000 0.824 185 S HN 0.742 nan 8.310 nan 0.000 0.497 186 D N 2.438 122.821 120.400 -0.028 0.000 2.504 186 D HA 0.233 4.875 4.640 0.002 0.000 0.243 186 D C 0.971 177.266 176.300 -0.008 0.000 1.203 186 D CA 0.024 54.025 54.000 0.002 0.000 0.847 186 D CB -1.179 39.639 40.800 0.030 0.000 0.973 186 D HN 0.404 nan 8.370 nan 0.000 0.490 187 G N 1.556 110.347 108.800 -0.016 0.000 2.195 187 G HA2 -0.361 3.600 3.960 0.002 0.000 0.256 187 G HA3 -0.361 3.600 3.960 0.002 0.000 0.256 187 G C -0.039 174.850 174.900 -0.017 0.000 0.817 187 G CA 0.049 45.142 45.100 -0.012 0.000 1.235 187 G HN 0.493 nan 8.290 nan 0.000 0.358 188 K N 1.079 121.427 120.400 -0.087 0.000 2.543 188 K HA 0.255 4.577 4.320 0.002 0.000 0.279 188 K C 0.336 177.017 176.600 0.135 0.000 1.001 188 K CA 1.100 57.364 56.287 -0.038 0.000 1.088 188 K CB 0.415 32.780 32.500 -0.225 0.000 0.863 188 K HN 0.666 nan 8.250 nan 0.000 0.488 189 D N 0.032 120.517 120.400 0.142 0.000 2.913 189 D HA 0.103 4.745 4.640 0.002 0.000 0.293 189 D C -1.376 175.023 176.300 0.165 0.000 1.238 189 D CA -0.454 53.666 54.000 0.200 0.000 0.738 189 D CB 1.022 41.914 40.800 0.154 0.000 1.254 189 D HN 0.285 nan 8.370 nan 0.000 0.429 190 S N 0.158 115.974 115.700 0.193 0.000 2.586 190 S HA 0.617 5.089 4.470 0.002 0.000 0.274 190 S C -0.340 174.316 174.600 0.093 0.000 1.281 190 S CA -0.481 57.810 58.200 0.151 0.000 1.035 190 S CB 1.043 64.360 63.200 0.195 0.000 0.962 190 S HN 0.528 nan 8.310 nan 0.000 0.512 191 c N 2.035 120.679 118.600 0.074 0.000 2.973 191 c HA 0.547 5.119 4.570 0.002 0.000 0.329 191 c C 0.028 174.157 174.090 0.065 0.000 1.327 191 c CA -1.025 55.340 56.329 0.060 0.000 1.632 191 c CB 1.368 43.907 42.510 0.048 0.000 2.098 191 c HN 0.976 nan 8.230 nan 0.000 0.469 192 K N 0.702 121.142 120.400 0.067 0.000 2.524 192 K HA 0.349 4.670 4.320 0.002 0.000 0.279 192 K C 1.082 177.719 176.600 0.062 0.000 0.993 192 K CA 1.695 58.028 56.287 0.077 0.000 1.030 192 K CB -0.038 32.505 32.500 0.073 0.000 0.891 192 K HN 1.250 nan 8.250 nan 0.000 0.488 193 G N 3.429 112.262 108.800 0.055 0.000 2.254 193 G HA2 -0.209 3.752 3.960 0.002 0.000 0.225 193 G HA3 -0.209 3.752 3.960 0.002 0.000 0.225 193 G C 0.465 175.402 174.900 0.061 0.000 1.003 193 G CA 0.271 45.404 45.100 0.054 0.000 0.622 193 G HN 0.752 nan 8.290 nan 0.000 0.507 194 D N 1.169 121.603 120.400 0.056 0.000 2.333 194 D HA 0.220 4.862 4.640 0.002 0.000 0.208 194 D C 1.442 177.763 176.300 0.036 0.000 0.984 194 D CA 0.741 54.773 54.000 0.053 0.000 0.873 194 D CB 0.081 40.918 40.800 0.061 0.000 0.935 194 D HN 0.370 nan 8.370 nan 0.000 0.521 195 S N -0.397 115.309 115.700 0.010 0.000 2.558 195 S HA 0.199 4.670 4.470 0.002 0.000 0.297 195 S C 1.648 176.186 174.600 -0.103 0.000 1.283 195 S CA 1.023 59.194 58.200 -0.047 0.000 1.044 195 S CB 0.624 63.742 63.200 -0.136 0.000 0.789 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 1.816 110.558 108.800 -0.098 0.000 2.267 196 G HA2 -0.231 3.731 3.960 0.002 0.000 0.257 196 G HA3 -0.231 3.731 3.960 0.002 0.000 0.257 196 G C 0.491 175.421 174.900 0.050 0.000 0.998 196 G CA 0.269 45.335 45.100 -0.057 0.000 0.620 196 G HN 1.174 nan 8.290 nan 0.000 0.529 197 G N 1.030 109.874 108.800 0.075 0.000 2.651 197 G HA2 0.574 4.535 3.960 0.002 0.000 0.260 197 G HA3 0.574 4.535 3.960 0.002 0.000 0.260 197 G C -1.546 173.465 174.900 0.185 0.000 1.216 197 G CA -0.072 45.104 45.100 0.127 0.000 0.913 197 G HN 0.420 nan 8.290 nan 0.000 0.535 198 P HA 0.154 nan 4.420 nan 0.000 0.276 198 P C -1.017 176.455 177.300 0.287 0.000 1.261 198 P CA -0.162 63.086 63.100 0.246 0.000 0.800 198 P CB 1.284 33.132 31.700 0.247 0.000 1.066 199 H N 0.104 119.293 119.070 0.199 0.000 3.177 199 H HA 0.564 5.122 4.556 0.003 0.000 0.314 199 H C -1.848 173.596 175.328 0.193 0.000 1.059 199 H CA -0.548 55.593 56.048 0.156 0.000 1.515 199 H CB 0.744 30.566 29.762 0.100 0.000 1.672 199 H HN 0.477 nan 8.280 nan 0.000 0.514 200 A N 4.048 126.952 122.820 0.140 0.000 2.330 200 A HA 0.612 4.934 4.320 0.002 0.000 0.327 200 A C -0.371 177.467 177.584 0.423 0.000 1.155 200 A CA -0.621 51.581 52.037 0.274 0.000 0.803 200 A CB 1.080 20.198 19.000 0.197 0.000 1.208 200 A HN 0.597 nan 8.150 nan 0.000 0.477 201 T N 1.617 116.415 114.554 0.407 0.000 2.823 201 T HA 0.435 4.787 4.350 0.002 0.000 0.279 201 T C -0.776 173.989 174.700 0.109 0.000 0.998 201 T CA -0.061 62.197 62.100 0.264 0.000 0.994 201 T CB 0.716 69.685 68.868 0.169 0.000 0.960 201 T HN 0.669 nan 8.240 nan 0.000 0.448 202 H N 1.960 120.740 119.070 -0.484 0.000 2.517 202 H HA 0.526 5.084 4.556 0.002 0.000 0.317 202 H C -1.594 173.581 175.328 -0.254 0.000 1.080 202 H CA -0.661 54.797 56.048 -0.984 0.000 1.301 202 H CB 0.273 29.115 29.762 -1.534 0.000 1.425 202 H HN 0.621 nan 8.280 nan 0.000 0.471 203 Y N 3.935 123.975 120.300 -0.432 0.000 2.433 203 Y HA 0.245 4.797 4.550 0.003 0.000 0.337 203 Y C -0.019 175.743 175.900 -0.230 0.000 1.026 203 Y CA -1.149 56.825 58.100 -0.210 0.000 1.037 203 Y CB 1.001 39.456 38.460 -0.009 0.000 1.245 203 Y HN 0.831 nan 8.280 nan 0.000 0.443 204 R N 4.340 124.299 120.500 -0.902 0.000 3.013 204 R HA -0.259 4.082 4.340 0.002 0.000 0.232 204 R C 0.995 177.095 176.300 -0.332 0.000 0.854 204 R CA 1.421 57.165 56.100 -0.593 0.000 0.580 204 R CB -1.655 28.297 30.300 -0.580 0.000 1.030 204 R HN 1.356 nan 8.270 nan 0.000 0.489 205 G N -1.766 106.751 108.800 -0.471 0.000 2.195 205 G HA2 -0.293 3.668 3.960 0.002 0.000 0.246 205 G HA3 -0.293 3.668 3.960 0.002 0.000 0.246 205 G C 0.218 175.082 174.900 -0.060 0.000 0.984 205 G CA 0.379 45.363 45.100 -0.193 0.000 0.633 205 G HN 0.451 nan 8.290 nan 0.000 0.525 206 T N -0.649 113.813 114.554 -0.153 0.000 2.916 206 T HA 0.625 4.976 4.350 0.002 0.000 0.292 206 T C -1.041 173.528 174.700 -0.218 0.000 1.064 206 T CA -0.434 61.615 62.100 -0.085 0.000 1.011 206 T CB 1.720 70.491 68.868 -0.162 0.000 1.152 206 T HN 0.301 nan 8.240 nan 0.000 0.510 207 W N 0.888 122.068 121.300 -0.200 0.000 2.627 207 W HA 0.697 5.357 4.660 0.001 0.000 0.339 207 W C -1.110 175.084 176.519 -0.542 0.000 1.058 207 W CA -0.469 56.779 57.345 -0.161 0.000 1.223 207 W CB 0.972 30.276 29.460 -0.260 0.000 1.389 207 W HN 0.548 nan 8.180 nan 0.000 0.541 208 Y N 1.541 121.926 120.300 0.142 0.000 2.581 208 Y HA 0.475 5.026 4.550 0.002 0.000 0.345 208 Y C -0.613 175.330 175.900 0.071 0.000 1.036 208 Y CA -1.507 56.642 58.100 0.081 0.000 1.042 208 Y CB 1.158 39.709 38.460 0.150 0.000 1.289 208 Y HN 0.120 nan 8.280 nan 0.000 0.471 209 L N 2.089 123.436 121.223 0.207 0.000 2.295 209 L HA 0.343 4.684 4.340 0.002 0.000 0.288 209 L C 0.754 177.773 176.870 0.249 0.000 1.079 209 L CA 0.495 55.447 54.840 0.187 0.000 0.830 209 L CB 0.073 42.218 42.059 0.142 0.000 1.200 209 L HN 0.893 nan 8.230 nan 0.000 0.438 210 T N 0.767 115.502 114.554 0.302 0.000 3.034 210 T HA 0.504 4.855 4.350 0.002 0.000 0.248 210 T C 0.726 175.637 174.700 0.352 0.000 1.040 210 T CA 0.296 62.541 62.100 0.242 0.000 1.107 210 T CB 0.208 69.187 68.868 0.185 0.000 0.932 210 T HN 0.639 nan 8.240 nan 0.000 0.474 211 G N 0.322 109.380 108.800 0.430 0.000 2.708 211 G HA2 0.693 4.654 3.960 0.002 0.000 0.289 211 G HA3 0.693 4.654 3.960 0.002 0.000 0.289 211 G C -1.869 173.242 174.900 0.352 0.000 1.416 211 G CA -1.068 44.266 45.100 0.390 0.000 0.829 211 G HN 0.340 nan 8.290 nan 0.000 0.480 212 I N 0.587 121.326 120.570 0.281 0.000 2.466 212 I HA 0.256 4.427 4.170 0.002 0.000 0.289 212 I C -0.030 176.205 176.117 0.195 0.000 1.026 212 I CA -1.057 60.374 61.300 0.218 0.000 1.078 212 I CB 2.346 40.406 38.000 0.099 0.000 1.249 212 I HN 0.122 nan 8.210 nan 0.000 0.429 213 V N 5.148 125.183 119.914 0.202 0.000 2.475 213 V HA -0.013 4.108 4.120 0.002 0.000 0.292 213 V C 0.624 176.681 176.094 -0.062 0.000 1.003 213 V CA 0.736 63.046 62.300 0.017 0.000 1.120 213 V CB 0.440 32.324 31.823 0.101 0.000 0.937 213 V HN 0.849 nan 8.190 nan 0.000 0.476 214 S N 5.363 120.961 115.700 -0.171 0.000 2.786 214 S HA 0.787 5.258 4.470 0.002 0.000 0.307 214 S C -0.973 173.685 174.600 0.095 0.000 1.121 214 S CA -0.739 57.473 58.200 0.020 0.000 0.975 214 S CB 1.350 64.556 63.200 0.011 0.000 1.220 214 S HN 0.773 nan 8.310 nan 0.000 0.550 215 W N -0.090 121.130 121.300 -0.133 0.000 2.762 215 W HA 0.860 5.521 4.660 0.002 0.000 0.355 215 W C -0.168 176.261 176.519 -0.151 0.000 1.124 215 W CA -1.591 55.641 57.345 -0.190 0.000 1.141 215 W CB -0.290 28.952 29.460 -0.364 0.000 1.432 215 W HN 1.150 nan 8.180 nan 0.000 0.586 216 G N 1.044 109.824 108.800 -0.034 0.000 2.351 216 G HA2 0.417 4.378 3.960 0.002 0.000 0.472 216 G HA3 0.417 4.378 3.960 0.002 0.000 0.472 216 G C -1.024 173.848 174.900 -0.047 0.000 1.570 216 G CA -0.138 44.887 45.100 -0.124 0.000 0.921 216 G HN 1.426 nan 8.290 nan 0.000 0.674 220 c N 0.159 118.755 118.600 -0.006 0.000 4.550 220 c HA -0.096 4.475 4.570 0.002 0.000 0.282 220 c C 0.333 174.424 174.090 0.002 0.000 1.290 220 c CA 1.370 57.708 56.329 0.016 0.000 1.964 220 c CB -2.174 40.347 42.510 0.019 0.000 1.284 220 c HN 1.367 nan 8.230 nan 0.000 0.758 221 T N 0.204 114.730 114.554 -0.046 0.000 3.709 221 T HA 0.360 4.712 4.350 0.002 0.000 0.378 221 T C -0.432 174.260 174.700 -0.012 0.000 1.352 221 T CA -0.113 61.924 62.100 -0.106 0.000 1.144 221 T CB 1.321 69.991 68.868 -0.329 0.000 1.289 221 T HN 0.529 nan 8.240 nan 0.000 0.476 222 V N 2.497 122.415 119.914 0.007 0.000 2.673 222 V HA 0.405 4.527 4.120 0.002 0.000 0.303 222 V C 1.588 177.780 176.094 0.163 0.000 1.046 222 V CA 1.788 64.112 62.300 0.041 0.000 1.126 222 V CB 0.671 32.507 31.823 0.022 0.000 0.934 222 V HN 1.449 nan 8.190 nan 0.000 0.487 223 G N 3.450 112.295 108.800 0.076 0.000 2.136 223 G HA2 -0.195 3.767 3.960 0.002 0.000 0.242 223 G HA3 -0.195 3.767 3.960 0.002 0.000 0.242 223 G C -0.180 174.652 174.900 -0.113 0.000 0.989 223 G CA 0.339 45.460 45.100 0.035 0.000 0.682 223 G HN 0.931 nan 8.290 nan 0.000 0.522 224 H N -1.688 117.293 119.070 -0.149 0.000 2.946 224 H HA 0.793 5.350 4.556 0.002 0.000 0.365 224 H C -0.589 174.581 175.328 -0.265 0.000 1.197 224 H CA -0.825 55.182 56.048 -0.068 0.000 1.131 224 H CB 1.253 31.010 29.762 -0.008 0.000 1.849 224 H HN 0.107 nan 8.280 nan 0.000 0.555 225 F N -0.655 119.398 119.950 0.172 0.000 2.611 225 F HA 0.606 5.134 4.527 0.002 0.000 0.324 225 F C 1.032 176.926 175.800 0.156 0.000 1.061 225 F CA -0.809 57.285 58.000 0.157 0.000 0.954 225 F CB 1.708 40.775 39.000 0.113 0.000 1.301 225 F HN 0.638 nan 8.300 nan 0.000 0.482 226 G N 0.395 109.428 108.800 0.388 0.000 2.448 226 G HA2 0.528 4.489 3.960 0.002 0.000 0.285 226 G HA3 0.528 4.489 3.960 0.002 0.000 0.285 226 G C -1.447 173.526 174.900 0.122 0.000 1.176 226 G CA -0.465 44.752 45.100 0.195 0.000 0.852 226 G HN 0.429 nan 8.290 nan 0.000 0.530 227 V N 1.447 121.242 119.914 -0.199 0.000 2.435 227 V HA 0.425 4.546 4.120 0.002 0.000 0.290 227 V C -0.991 174.661 176.094 -0.737 0.000 1.030 227 V CA -0.599 61.549 62.300 -0.253 0.000 0.881 227 V CB 0.890 32.653 31.823 -0.101 0.000 0.983 227 V HN 0.620 nan 8.190 nan 0.000 0.445 228 Y N 1.077 121.100 120.300 -0.462 0.000 2.468 228 Y HA 0.482 5.033 4.550 0.002 0.000 0.342 228 Y C 0.863 176.518 175.900 -0.408 0.000 1.021 228 Y CA -0.737 57.017 58.100 -0.576 0.000 1.079 228 Y CB 1.878 39.574 38.460 -1.274 0.000 1.226 228 Y HN 0.526 nan 8.280 nan 0.000 0.460 229 T N 3.334 117.865 114.554 -0.038 0.000 2.901 229 T HA 0.152 4.503 4.350 0.002 0.000 0.301 229 T C 0.104 174.944 174.700 0.234 0.000 1.012 229 T CA -0.463 61.693 62.100 0.093 0.000 1.135 229 T CB 0.159 69.050 68.868 0.039 0.000 0.936 229 T HN 0.400 nan 8.240 nan 0.000 0.539 230 R N 3.368 124.100 120.500 0.386 0.000 2.210 230 R HA 0.249 4.590 4.340 0.002 0.000 0.338 230 R C 0.869 177.447 176.300 0.463 0.000 1.062 230 R CA -0.287 56.112 56.100 0.498 0.000 0.902 230 R CB 0.152 30.690 30.300 0.397 0.000 1.050 230 R HN 0.501 nan 8.270 nan 0.000 0.461 231 V N 2.936 123.093 119.914 0.405 0.000 2.515 231 V HA -0.248 3.873 4.120 0.002 0.000 0.250 231 V C 2.228 178.526 176.094 0.340 0.000 1.058 231 V CA 2.070 64.613 62.300 0.405 0.000 1.064 231 V CB -0.318 31.683 31.823 0.295 0.000 0.675 231 V HN 0.922 nan 8.190 nan 0.000 0.461 232 S N 0.343 116.169 115.700 0.211 0.000 2.407 232 S HA -0.329 4.142 4.470 0.002 0.000 0.235 232 S C 1.745 176.421 174.600 0.126 0.000 1.036 232 S CA 1.530 59.806 58.200 0.126 0.000 1.013 232 S CB -0.526 62.693 63.200 0.031 0.000 0.820 232 S HN 0.681 nan 8.310 nan 0.000 0.476 233 Q N -0.358 119.509 119.800 0.112 0.000 2.472 233 Q HA 0.065 4.406 4.340 0.002 0.000 0.208 233 Q C 0.527 176.474 176.000 -0.087 0.000 0.958 233 Q CA 0.809 56.616 55.803 0.006 0.000 0.932 233 Q CB -0.166 28.565 28.738 -0.013 0.000 1.007 233 Q HN 0.868 nan 8.270 nan 0.000 0.508 234 Y N -1.421 119.061 120.300 0.304 0.000 2.471 234 Y HA 0.202 4.753 4.550 0.002 0.000 0.249 234 Y C 1.794 177.913 175.900 0.365 0.000 1.116 234 Y CA -0.536 57.781 58.100 0.361 0.000 1.240 234 Y CB 0.201 38.773 38.460 0.187 0.000 1.251 234 Y HN -0.066 nan 8.280 nan 0.000 0.527 235 I N 0.739 121.528 120.570 0.367 0.000 2.091 235 I HA -0.421 3.750 4.170 0.002 0.000 0.240 235 I C 2.071 178.329 176.117 0.235 0.000 1.046 235 I CA 2.032 63.489 61.300 0.260 0.000 1.306 235 I CB -0.267 37.843 38.000 0.184 0.000 1.018 235 I HN 0.231 nan 8.210 nan 0.000 0.404 236 E N 0.387 120.718 120.200 0.219 0.000 2.048 236 E HA -0.309 4.042 4.350 0.002 0.000 0.202 236 E C 1.684 178.415 176.600 0.219 0.000 1.021 236 E CA 1.796 58.297 56.400 0.168 0.000 0.825 236 E CB -1.067 28.712 29.700 0.131 0.000 0.756 236 E HN 0.622 nan 8.360 nan 0.000 0.454 237 W N 1.599 122.976 121.300 0.129 0.000 2.315 237 W HA -0.175 4.486 4.660 0.002 0.000 0.323 237 W C 1.997 178.557 176.519 0.068 0.000 1.233 237 W CA 2.059 59.497 57.345 0.155 0.000 1.267 237 W CB -0.571 29.131 29.460 0.404 0.000 1.160 237 W HN 0.032 nan 8.180 nan 0.000 0.474 238 L N 0.145 121.544 121.223 0.293 0.000 1.956 238 L HA -0.370 3.972 4.340 0.002 0.000 0.216 238 L C 2.677 179.405 176.870 -0.237 0.000 1.073 238 L CA 2.191 56.992 54.840 -0.065 0.000 0.762 238 L CB -1.522 40.594 42.059 0.096 0.000 0.889 238 L HN 0.125 nan 8.230 nan 0.000 0.433 239 Q N -0.194 119.546 119.800 -0.100 0.000 2.133 239 Q HA -0.299 4.043 4.340 0.002 0.000 0.208 239 Q C 2.268 178.164 176.000 -0.172 0.000 0.991 239 Q CA 1.997 57.721 55.803 -0.132 0.000 0.867 239 Q CB -0.246 28.470 28.738 -0.036 0.000 0.911 239 Q HN 0.397 nan 8.270 nan 0.000 0.417 240 K N 0.939 121.253 120.400 -0.144 0.000 2.025 240 K HA -0.147 4.174 4.320 0.002 0.000 0.207 240 K C 2.049 178.505 176.600 -0.240 0.000 1.049 240 K CA 0.961 57.159 56.287 -0.148 0.000 0.933 240 K CB -0.082 32.356 32.500 -0.103 0.000 0.714 240 K HN 0.168 nan 8.250 nan 0.000 0.438 241 L N 0.657 121.649 121.223 -0.385 0.000 2.042 241 L HA -0.200 4.141 4.340 0.002 0.000 0.210 241 L C 2.660 179.222 176.870 -0.513 0.000 1.076 241 L CA 1.356 55.908 54.840 -0.479 0.000 0.749 241 L CB -0.333 41.295 42.059 -0.718 0.000 0.893 241 L HN 0.318 nan 8.230 nan 0.000 0.432 242 M N -0.864 118.306 119.600 -0.716 0.000 2.358 242 M HA -0.168 4.314 4.480 0.002 0.000 0.264 242 M C 1.742 177.906 176.300 -0.227 0.000 1.064 242 M CA 1.517 56.291 55.300 -0.876 0.000 1.093 242 M CB -0.275 31.752 32.600 -0.956 0.000 1.401 242 M HN 0.203 nan 8.290 nan 0.000 0.440 243 R N -0.766 119.633 120.500 -0.169 0.000 2.362 243 R HA 0.214 4.555 4.340 0.002 0.000 0.227 243 R C 0.323 176.605 176.300 -0.031 0.000 0.905 243 R CA -0.223 55.846 56.100 -0.052 0.000 1.067 243 R CB 0.377 30.645 30.300 -0.053 0.000 1.078 243 R HN 0.134 nan 8.270 nan 0.000 0.516 244 S N 0.887 116.557 115.700 -0.050 0.000 2.655 244 S HA 0.178 4.649 4.470 0.002 0.000 0.265 244 S C -0.030 174.583 174.600 0.021 0.000 1.240 244 S CA -0.591 57.592 58.200 -0.029 0.000 0.986 244 S CB 1.083 64.243 63.200 -0.066 0.000 0.985 244 S HN 0.031 nan 8.310 nan 0.000 0.562 245 E N 1.570 121.777 120.200 0.012 0.000 2.277 245 E HA 0.382 4.734 4.350 0.002 0.000 0.274 245 E C -2.535 174.078 176.600 0.021 0.000 1.022 245 E CA -1.966 54.446 56.400 0.020 0.000 0.853 245 E CB -0.158 29.545 29.700 0.004 0.000 1.086 245 E HN 0.211 nan 8.360 nan 0.000 0.397 246 P HA -0.036 nan 4.420 nan 0.000 0.263 246 P C -0.705 176.586 177.300 -0.015 0.000 1.168 246 P CA 0.389 63.486 63.100 -0.004 0.000 0.759 246 P CB 0.499 32.177 31.700 -0.038 0.000 0.782 247 R N 3.903 124.391 120.500 -0.020 0.000 2.854 247 R HA 0.528 4.869 4.340 0.002 0.000 0.271 247 R C -2.279 173.998 176.300 -0.039 0.000 0.994 247 R CA -2.140 53.945 56.100 -0.026 0.000 0.945 247 R CB 0.639 30.925 30.300 -0.024 0.000 1.194 247 R HN 0.284 nan 8.270 nan 0.000 0.476 248 P HA 0.293 nan 4.420 nan 0.000 0.209 248 P C -0.838 176.424 177.300 -0.064 0.000 1.843 248 P CA -0.226 62.845 63.100 -0.048 0.000 0.985 248 P CB 0.631 32.309 31.700 -0.037 0.000 1.904 249 G N -0.543 108.209 108.800 -0.080 0.000 2.660 249 G HA2 0.408 4.369 3.960 0.002 0.000 0.294 249 G HA3 0.408 4.369 3.960 0.002 0.000 0.294 249 G C 0.320 175.131 174.900 -0.148 0.000 1.369 249 G CA -0.525 44.502 45.100 -0.122 0.000 0.912 249 G HN -0.067 nan 8.290 nan 0.000 0.479 250 V N 0.356 120.130 119.914 -0.233 0.000 2.436 250 V HA 0.175 4.296 4.120 0.002 0.000 0.240 250 V C 0.868 176.786 176.094 -0.294 0.000 1.040 250 V CA 0.669 62.837 62.300 -0.220 0.000 1.052 250 V CB -0.332 31.338 31.823 -0.255 0.000 0.707 250 V HN 0.483 nan 8.190 nan 0.000 0.469 251 L N 1.400 122.315 121.223 -0.512 0.000 2.275 251 L HA 0.651 4.992 4.340 0.002 0.000 0.288 251 L C -0.856 175.885 176.870 -0.216 0.000 1.046 251 L CA -0.230 54.357 54.840 -0.421 0.000 0.805 251 L CB 1.288 42.970 42.059 -0.628 0.000 1.193 251 L HN 0.177 nan 8.230 nan 0.000 0.426 252 L N 5.558 126.715 121.223 -0.110 0.000 2.381 252 L HA 0.560 4.902 4.340 0.002 0.000 0.274 252 L C -0.657 176.228 176.870 0.024 0.000 0.988 252 L CA -0.303 54.508 54.840 -0.048 0.000 0.824 252 L CB 1.486 43.518 42.059 -0.045 0.000 1.263 252 L HN 0.587 nan 8.230 nan 0.000 0.410 253 R N 4.894 125.427 120.500 0.054 0.000 2.565 253 R HA 0.567 4.909 4.340 0.002 0.000 0.286 253 R C -0.366 176.030 176.300 0.160 0.000 1.256 253 R CA -0.471 55.705 56.100 0.128 0.000 1.238 253 R CB 0.740 31.108 30.300 0.113 0.000 1.153 253 R HN 0.744 nan 8.270 nan 0.000 0.553 254 A N 4.413 127.370 122.820 0.229 0.000 2.454 254 A HA 0.291 4.613 4.320 0.002 0.000 0.260 254 A C -2.058 175.787 177.584 0.435 0.000 1.106 254 A CA -1.483 50.701 52.037 0.246 0.000 0.780 254 A CB 0.022 19.078 19.000 0.094 0.000 1.044 254 A HN 0.337 nan 8.150 nan 0.000 0.498 255 P HA 0.003 nan 4.420 nan 0.000 0.259 255 P C -0.887 176.706 177.300 0.488 0.000 1.155 255 P CA 1.143 64.418 63.100 0.290 0.000 0.759 255 P CB -0.085 31.713 31.700 0.164 0.000 0.753 256 F N 5.464 125.486 119.950 0.120 0.000 2.569 256 F HA 0.540 5.069 4.527 0.002 0.000 0.312 256 F C -2.323 173.410 175.800 -0.112 0.000 1.109 256 F CA -2.676 55.263 58.000 -0.102 0.000 0.919 256 F CB 1.190 39.878 39.000 -0.520 0.000 1.211 256 F HN 0.245 nan 8.300 nan 0.000 0.446 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.309 63.100 -1.318 0.000 0.800 257 P CB 0.000 31.243 31.700 -0.761 0.000 0.726