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 1au1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYNLLGFLQ RSSNFQCQKL LWQLNGRLEY cLKDRMNFDI PEEIKQLQQF DATA SEQUENCE QKEDAALTIY EMLQNIFAIF RQDSSSTGWN ETIVENLLAN VYHQINHLKT DATA SEQUENCE VLEEKLEKED FTRGKLMSSL HLKRYYGRIL HYLKAKEYSH cAWTIVRVEI DATA SEQUENCE LRNFYFINRL TGYLRN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.084 0.000 1.302 2 S N 3.159 118.805 115.700 -0.090 0.000 2.614 2 S HA 0.060 nan 4.470 nan 0.000 0.265 2 S C 0.859 175.399 174.600 -0.100 0.000 1.303 2 S CA -1.061 57.094 58.200 -0.074 0.000 1.000 2 S CB 1.873 65.072 63.200 -0.002 0.000 0.935 2 S HN 0.069 8.346 8.310 -0.055 0.000 0.551 3 Y N 0.978 121.278 120.300 0.000 0.000 2.274 3 Y HA -0.360 nan 4.550 nan 0.000 0.290 3 Y C 1.787 177.695 175.900 0.013 0.000 1.145 3 Y CA 4.977 63.080 58.100 0.005 0.000 1.203 3 Y CB -0.318 38.151 38.460 0.014 0.000 0.984 3 Y HN 0.489 8.865 8.280 0.161 0.000 0.533 4 N N -0.622 118.169 118.700 0.151 0.000 2.149 4 N HA -0.282 nan 4.740 nan 0.000 0.188 4 N C 1.913 177.477 175.510 0.091 0.000 1.019 4 N CA 3.038 56.148 53.050 0.100 0.000 0.857 4 N CB -1.029 37.490 38.487 0.055 0.000 0.997 4 N HN 0.210 8.663 8.380 0.147 0.016 0.426 5 L N -0.468 120.787 121.223 0.053 0.000 2.072 5 L HA -0.140 nan 4.340 nan 0.000 0.205 5 L C 1.607 178.519 176.870 0.070 0.000 1.079 5 L CA 2.694 57.573 54.840 0.064 0.000 0.752 5 L CB -0.238 41.830 42.059 0.015 0.000 0.906 5 L HN -0.806 7.441 8.230 0.029 0.000 0.436 6 L N -0.594 120.630 121.223 0.001 0.000 2.017 6 L HA -0.292 nan 4.340 nan 0.000 0.208 6 L C 1.994 178.873 176.870 0.015 0.000 1.073 6 L CA 3.153 57.961 54.840 -0.054 0.000 0.745 6 L CB -0.542 41.468 42.059 -0.083 0.000 0.894 6 L HN -0.483 7.738 8.230 -0.014 0.000 0.432 7 G N -2.446 106.406 108.800 0.088 0.000 2.418 7 G HA2 -0.412 nan 3.960 nan 0.000 0.217 7 G HA3 -0.412 nan 3.960 nan 0.000 0.217 7 G C 0.663 175.619 174.900 0.094 0.000 1.158 7 G CA 2.252 47.408 45.100 0.094 0.000 0.771 7 G HN 0.459 8.815 8.290 0.110 0.000 0.545 8 F N 3.104 123.047 119.950 -0.011 0.000 2.186 8 F HA -0.151 nan 4.527 nan 0.000 0.299 8 F C 1.091 176.880 175.800 -0.017 0.000 1.090 8 F CA 2.642 60.631 58.000 -0.018 0.000 1.307 8 F CB 0.466 39.452 39.000 -0.023 0.000 1.019 8 F HN -0.506 7.950 8.300 0.260 0.000 0.489 9 L N -1.938 119.259 121.223 -0.044 0.000 2.191 9 L HA -0.441 nan 4.340 nan 0.000 0.212 9 L C 2.407 179.194 176.870 -0.139 0.000 1.103 9 L CA 2.869 57.630 54.840 -0.132 0.000 0.769 9 L CB -0.631 41.372 42.059 -0.094 0.000 0.908 9 L HN 0.001 8.235 8.230 0.123 0.070 0.438 10 Q N -0.874 118.871 119.800 -0.091 0.000 1.994 10 Q HA -0.237 nan 4.340 nan 0.000 0.198 10 Q C 2.506 178.482 176.000 -0.040 0.000 0.976 10 Q CA 2.882 58.669 55.803 -0.026 0.000 0.828 10 Q CB -0.548 28.200 28.738 0.016 0.000 0.894 10 Q HN 0.116 8.228 8.270 -0.064 0.120 0.432 11 R N -0.283 120.166 120.500 -0.084 0.000 2.119 11 R HA -0.382 nan 4.340 nan 0.000 0.246 11 R C 2.721 178.944 176.300 -0.128 0.000 1.146 11 R CA 3.553 59.601 56.100 -0.086 0.000 0.962 11 R CB -0.433 29.797 30.300 -0.116 0.000 0.863 11 R HN 0.135 8.358 8.270 -0.079 0.000 0.442 12 S N -1.506 114.012 115.700 -0.303 0.000 2.368 12 S HA -0.189 nan 4.470 nan 0.000 0.224 12 S C 2.039 176.584 174.600 -0.092 0.000 1.029 12 S CA 3.424 61.439 58.200 -0.308 0.000 0.988 12 S CB -0.268 62.598 63.200 -0.556 0.000 0.838 12 S HN -0.047 8.003 8.310 -0.423 0.006 0.462 13 S N 1.800 117.469 115.700 -0.051 0.000 2.414 13 S HA -0.160 nan 4.470 nan 0.000 0.227 13 S C 2.147 176.740 174.600 -0.012 0.000 1.022 13 S CA 3.004 61.211 58.200 0.013 0.000 0.958 13 S CB -0.265 62.981 63.200 0.077 0.000 0.797 13 S HN -0.351 7.830 8.310 -0.072 0.086 0.493 14 N N 4.047 122.757 118.700 0.016 0.000 2.043 14 N HA -0.306 nan 4.740 nan 0.000 0.193 14 N C 1.630 177.027 175.510 -0.188 0.000 1.037 14 N CA 2.990 56.003 53.050 -0.060 0.000 0.851 14 N CB -0.594 37.965 38.487 0.120 0.000 1.027 14 N HN 0.252 8.654 8.380 0.038 0.000 0.422 15 F N 0.946 120.789 119.950 -0.178 0.000 2.154 15 F HA -0.416 nan 4.527 nan 0.000 0.301 15 F C 1.748 177.441 175.800 -0.178 0.000 1.087 15 F CA 3.851 61.754 58.000 -0.163 0.000 1.274 15 F CB 0.214 39.137 39.000 -0.128 0.000 1.009 15 F HN -0.138 8.257 8.300 0.158 0.000 0.485 16 Q N -0.606 119.212 119.800 0.030 0.000 2.079 16 Q HA -0.274 nan 4.340 nan 0.000 0.200 16 Q C 2.378 178.264 176.000 -0.190 0.000 0.974 16 Q CA 2.935 58.714 55.803 -0.040 0.000 0.840 16 Q CB -0.730 28.007 28.738 -0.002 0.000 0.898 16 Q HN -0.378 7.825 8.270 0.068 0.108 0.430 17 C N 0.977 120.091 119.300 -0.309 0.000 2.432 17 C HA -0.336 nan 4.460 nan 0.000 0.277 17 C C 2.391 177.036 174.990 -0.575 0.000 1.249 17 C CA 4.229 62.954 59.018 -0.488 0.000 1.725 17 C CB -1.603 25.655 27.740 -0.802 0.000 2.028 17 C HN 0.535 8.404 8.230 -0.283 0.192 0.477 18 Q N -0.898 118.518 119.800 -0.639 0.000 2.124 18 Q HA -0.439 nan 4.340 nan 0.000 0.202 18 Q C 2.305 178.196 176.000 -0.181 0.000 0.977 18 Q CA 3.094 58.669 55.803 -0.379 0.000 0.850 18 Q CB -0.367 28.175 28.738 -0.327 0.000 0.901 18 Q HN 0.590 8.352 8.270 -0.664 0.109 0.429 19 K N 0.456 120.682 120.400 -0.290 0.000 2.063 19 K HA -0.277 nan 4.320 nan 0.000 0.208 19 K C 1.900 178.443 176.600 -0.094 0.000 1.048 19 K CA 2.875 59.044 56.287 -0.195 0.000 0.928 19 K CB -0.143 32.227 32.500 -0.217 0.000 0.713 19 K HN -0.470 7.464 8.250 -0.388 0.083 0.442 20 L N -2.475 118.658 121.223 -0.150 0.000 2.093 20 L HA -0.291 nan 4.340 nan 0.000 0.208 20 L C 2.412 179.158 176.870 -0.206 0.000 1.085 20 L CA 2.643 57.389 54.840 -0.157 0.000 0.755 20 L CB 0.283 42.239 42.059 -0.172 0.000 0.904 20 L HN -0.510 7.604 8.230 -0.193 0.000 0.435 21 L N -1.370 119.709 121.223 -0.240 0.000 2.131 21 L HA -0.402 nan 4.340 nan 0.000 0.210 21 L C 1.145 177.794 176.870 -0.368 0.000 1.092 21 L CA 2.986 57.625 54.840 -0.334 0.000 0.759 21 L CB -0.250 41.635 42.059 -0.290 0.000 0.903 21 L HN -0.401 7.690 8.230 -0.232 0.000 0.435 22 W N -5.239 115.935 121.300 -0.210 0.000 3.292 22 W HA -0.233 nan 4.660 nan 0.000 0.263 22 W C 0.764 177.194 176.519 -0.149 0.000 1.318 22 W CA 0.587 57.836 57.345 -0.161 0.000 1.663 22 W CB -0.307 29.063 29.460 -0.151 0.000 1.114 22 W HN -0.710 7.393 8.180 0.075 0.122 0.706 23 Q N -2.504 117.270 119.800 -0.043 0.000 2.155 23 Q HA 0.193 nan 4.340 nan 0.000 0.220 23 Q C 0.072 175.984 176.000 -0.147 0.000 0.819 23 Q CA -0.193 55.578 55.803 -0.053 0.000 1.032 23 Q CB 0.368 29.076 28.738 -0.051 0.000 1.151 23 Q HN -0.357 7.645 8.270 -0.129 0.191 0.487 24 L N -2.385 118.661 121.223 -0.294 0.000 2.500 24 L HA 0.032 nan 4.340 nan 0.000 0.219 24 L C 0.028 176.741 176.870 -0.261 0.000 1.057 24 L CA 0.558 55.100 54.840 -0.496 0.000 0.854 24 L CB 0.854 42.184 42.059 -1.216 0.000 1.078 24 L HN -0.854 7.119 8.230 -0.312 0.070 0.480 25 N N -1.331 117.289 118.700 -0.132 0.000 2.619 25 N HA 0.097 nan 4.740 nan 0.000 0.294 25 N C -1.000 174.578 175.510 0.113 0.000 1.279 25 N CA -0.498 52.615 53.050 0.106 0.000 0.867 25 N CB 1.832 40.372 38.487 0.088 0.000 1.329 25 N HN -0.715 7.556 8.380 -0.180 0.000 0.557 26 G N 0.054 108.946 108.800 0.154 0.000 2.704 26 G HA2 0.056 nan 3.960 nan 0.000 0.280 26 G HA3 0.056 nan 3.960 nan 0.000 0.280 26 G C -1.543 173.429 174.900 0.121 0.000 1.499 26 G CA -0.029 45.148 45.100 0.128 0.000 1.146 26 G HN 0.021 8.435 8.290 0.208 0.000 0.558 27 R N 3.633 124.197 120.500 0.107 0.000 2.478 27 R HA -0.234 nan 4.340 nan 0.000 0.277 27 R C -0.378 175.970 176.300 0.080 0.000 0.913 27 R CA 0.862 57.017 56.100 0.092 0.000 1.125 27 R CB 0.572 30.928 30.300 0.094 0.000 0.863 27 R HN 0.104 8.444 8.270 0.115 0.000 0.426 28 L N 7.275 128.539 121.223 0.068 0.000 2.318 28 L HA 0.175 nan 4.340 nan 0.000 0.277 28 L C -0.782 176.127 176.870 0.065 0.000 1.008 28 L CA -0.961 53.912 54.840 0.055 0.000 0.846 28 L CB 0.568 42.628 42.059 0.002 0.000 1.220 28 L HN 0.245 8.517 8.230 0.069 0.000 0.423 29 E N 5.101 125.349 120.200 0.078 0.000 2.112 29 E HA -0.212 nan 4.350 nan 0.000 0.190 29 E C 1.154 177.791 176.600 0.062 0.000 0.979 29 E CA 2.123 58.562 56.400 0.065 0.000 0.814 29 E CB 0.223 29.962 29.700 0.066 0.000 0.762 29 E HN 0.413 8.823 8.360 0.084 0.000 0.460 30 Y N 0.600 120.894 120.300 -0.009 0.000 2.151 30 Y HA -0.314 nan 4.550 nan 0.000 0.284 30 Y C 1.231 177.120 175.900 -0.018 0.000 1.166 30 Y CA 2.969 61.060 58.100 -0.015 0.000 1.163 30 Y CB -0.414 38.033 38.460 -0.022 0.000 0.974 30 Y HN -0.263 8.149 8.280 0.220 0.000 0.511 31 c N -1.907 116.718 118.600 0.041 0.000 2.449 31 c HA -0.181 nan 4.570 nan 0.000 0.283 31 c C 1.926 175.987 174.090 -0.049 0.000 1.453 31 c CA 1.537 57.860 56.329 -0.010 0.000 1.779 31 c CB -2.134 40.397 42.510 0.035 0.000 1.779 31 c HN 0.304 8.598 8.230 0.122 0.010 0.546 32 L N -0.526 120.662 121.223 -0.057 0.000 2.349 32 L HA -0.404 nan 4.340 nan 0.000 0.220 32 L C 1.652 178.474 176.870 -0.079 0.000 1.130 32 L CA 2.521 57.333 54.840 -0.046 0.000 0.791 32 L CB -0.956 41.082 42.059 -0.034 0.000 0.918 32 L HN -0.160 7.869 8.230 -0.050 0.171 0.444 33 K N -2.074 118.236 120.400 -0.150 0.000 2.211 33 K HA -0.279 nan 4.320 nan 0.000 0.203 33 K C 1.293 177.834 176.600 -0.098 0.000 1.050 33 K CA 2.407 58.597 56.287 -0.161 0.000 0.945 33 K CB -0.455 31.873 32.500 -0.285 0.000 0.732 33 K HN -0.698 7.373 8.250 -0.213 0.051 0.451 34 D N -1.208 119.158 120.400 -0.056 0.000 2.328 34 D HA 0.106 nan 4.640 nan 0.000 0.221 34 D C -0.512 175.841 176.300 0.088 0.000 1.072 34 D CA 0.165 54.182 54.000 0.028 0.000 0.850 34 D CB 0.422 41.263 40.800 0.067 0.000 0.922 34 D HN -0.286 7.897 8.370 -0.066 0.147 0.516 35 R N 1.174 121.677 120.500 0.006 0.000 2.537 35 R HA -0.205 nan 4.340 nan 0.000 0.281 35 R C -1.130 175.105 176.300 -0.108 0.000 0.988 35 R CA 1.256 57.335 56.100 -0.035 0.000 1.077 35 R CB 0.370 30.645 30.300 -0.041 0.000 0.932 35 R HN -0.637 7.422 8.270 -0.022 0.198 0.409 36 M N 4.814 124.257 119.600 -0.263 0.000 2.365 36 M HA 0.111 nan 4.480 nan 0.000 0.287 36 M C -2.050 173.809 176.300 -0.736 0.000 1.154 36 M CA -0.825 54.181 55.300 -0.490 0.000 0.941 36 M CB 2.609 34.833 32.600 -0.626 0.000 1.704 36 M HN 0.108 8.245 8.290 -0.256 0.000 0.479 37 N N 3.755 122.147 118.700 -0.512 0.000 2.430 37 N HA 0.115 nan 4.740 nan 0.000 0.265 37 N C -1.284 173.938 175.510 -0.480 0.000 1.100 37 N CA 0.132 52.962 53.050 -0.368 0.000 0.961 37 N CB 0.105 38.488 38.487 -0.173 0.000 1.075 37 N HN 0.290 8.442 8.380 -0.381 0.000 0.478 38 F N 0.734 120.672 119.950 -0.021 0.000 2.776 38 F HA -0.055 nan 4.527 nan 0.000 0.300 38 F C -0.931 174.956 175.800 0.146 0.000 1.116 38 F CA -0.022 58.000 58.000 0.036 0.000 1.375 38 F CB 0.527 39.543 39.000 0.027 0.000 1.109 38 F HN 0.233 8.558 8.300 0.042 0.000 0.585 39 D N -2.393 118.115 120.400 0.180 0.000 3.400 39 D HA -0.408 nan 4.640 nan 0.000 0.226 39 D C -0.508 175.731 176.300 -0.102 0.000 1.152 39 D CA 0.799 54.822 54.000 0.038 0.000 1.008 39 D CB -1.301 39.495 40.800 -0.006 0.000 0.866 39 D HN -0.252 8.132 8.370 0.116 0.056 0.402 40 I N 0.070 120.444 120.570 -0.328 0.000 2.752 40 I HA -0.127 nan 4.170 nan 0.000 0.287 40 I C -2.675 173.098 176.117 -0.574 0.000 1.188 40 I CA -2.154 58.563 61.300 -0.972 0.000 1.427 40 I CB 1.014 38.552 38.000 -0.770 0.000 1.365 40 I HN -0.031 8.094 8.210 -0.143 0.000 0.585 41 P HA -0.004 nan 4.420 nan 0.000 0.262 41 P C 0.050 177.189 177.300 -0.267 0.000 1.182 41 P CA -0.077 62.846 63.100 -0.295 0.000 0.761 41 P CB 0.489 32.099 31.700 -0.150 0.000 0.795 42 E N 5.992 126.062 120.200 -0.217 0.000 2.187 42 E HA -0.496 nan 4.350 nan 0.000 0.199 42 E C 0.718 177.240 176.600 -0.130 0.000 1.004 42 E CA 3.555 59.851 56.400 -0.173 0.000 0.813 42 E CB -0.287 29.329 29.700 -0.139 0.000 0.736 42 E HN 0.694 8.921 8.360 -0.222 0.000 0.468 43 E N -2.566 117.582 120.200 -0.088 0.000 2.208 43 E HA -0.188 nan 4.350 nan 0.000 0.193 43 E C 2.129 178.754 176.600 0.041 0.000 0.988 43 E CA 2.410 58.791 56.400 -0.030 0.000 0.828 43 E CB -1.166 28.524 29.700 -0.017 0.000 0.763 43 E HN 0.197 8.468 8.360 -0.092 0.034 0.478 44 I N 0.278 120.829 120.570 -0.031 0.000 2.493 44 I HA -0.293 nan 4.170 nan 0.000 0.254 44 I C 1.955 177.995 176.117 -0.128 0.000 1.160 44 I CA 2.137 63.419 61.300 -0.030 0.000 1.445 44 I CB -0.911 36.994 38.000 -0.158 0.000 1.086 44 I HN -0.143 7.875 8.210 -0.104 0.130 0.433 45 K N -2.033 118.204 120.400 -0.271 0.000 2.244 45 K HA 0.007 nan 4.320 nan 0.000 0.200 45 K C 1.285 177.901 176.600 0.026 0.000 1.052 45 K CA 1.972 58.088 56.287 -0.285 0.000 0.980 45 K CB 0.500 32.683 32.500 -0.529 0.000 0.838 45 K HN -0.793 7.173 8.250 -0.265 0.124 0.481 46 Q N -4.132 115.675 119.800 0.012 0.000 2.350 46 Q HA 0.057 nan 4.340 nan 0.000 0.225 46 Q C 0.411 176.454 176.000 0.072 0.000 0.878 46 Q CA -0.213 55.625 55.803 0.058 0.000 0.935 46 Q CB 2.149 30.897 28.738 0.016 0.000 1.099 46 Q HN -0.320 7.925 8.270 -0.042 0.000 0.527 47 L N 2.773 124.031 121.223 0.058 0.000 2.513 47 L HA -0.116 nan 4.340 nan 0.000 0.272 47 L C 0.417 177.315 176.870 0.048 0.000 1.187 47 L CA 0.854 55.668 54.840 -0.043 0.000 0.895 47 L CB 0.704 42.594 42.059 -0.281 0.000 1.147 47 L HN -0.477 7.680 8.230 0.076 0.119 0.483 48 Q N 4.767 124.577 119.800 0.017 0.000 2.376 48 Q HA -0.083 nan 4.340 nan 0.000 0.206 48 Q C -0.144 175.932 176.000 0.127 0.000 0.921 48 Q CA 1.803 57.694 55.803 0.146 0.000 0.911 48 Q CB 0.164 28.971 28.738 0.115 0.000 1.032 48 Q HN 0.384 8.633 8.270 -0.035 0.000 0.510 49 Q N -0.369 119.371 119.800 -0.101 0.000 2.425 49 Q HA 0.210 nan 4.340 nan 0.000 0.254 49 Q C -1.327 174.459 176.000 -0.355 0.000 1.032 49 Q CA -1.309 54.426 55.803 -0.113 0.000 0.798 49 Q CB -0.653 28.028 28.738 -0.095 0.000 1.210 49 Q HN -0.134 8.016 8.270 -0.201 0.000 0.491 50 F N 3.014 122.760 119.950 -0.340 0.000 2.477 50 F HA 0.138 nan 4.527 nan 0.000 0.335 50 F C -0.891 174.816 175.800 -0.155 0.000 1.130 50 F CA -0.723 57.043 58.000 -0.391 0.000 0.948 50 F CB 2.240 40.714 39.000 -0.876 0.000 1.154 50 F HN 0.091 8.363 8.300 -0.047 0.000 0.439 51 Q N 3.978 123.816 119.800 0.064 0.000 2.368 51 Q HA 0.171 nan 4.340 nan 0.000 0.237 51 Q C 1.158 177.157 176.000 -0.001 0.000 0.987 51 Q CA -0.802 55.017 55.803 0.026 0.000 0.896 51 Q CB 1.338 30.072 28.738 -0.006 0.000 1.241 51 Q HN 0.250 8.536 8.270 0.028 0.000 0.485 52 K N 2.803 123.117 120.400 -0.142 0.000 2.074 52 K HA -0.448 nan 4.320 nan 0.000 0.209 52 K C 1.615 178.055 176.600 -0.267 0.000 1.048 52 K CA 3.170 59.222 56.287 -0.392 0.000 0.926 52 K CB -0.675 31.222 32.500 -1.006 0.000 0.713 52 K HN 0.655 8.820 8.250 -0.141 0.000 0.444 53 E N -0.844 119.281 120.200 -0.125 0.000 2.106 53 E HA -0.243 nan 4.350 nan 0.000 0.192 53 E C 2.355 178.996 176.600 0.067 0.000 0.984 53 E CA 3.177 59.602 56.400 0.042 0.000 0.806 53 E CB -0.956 28.771 29.700 0.045 0.000 0.750 53 E HN 0.256 8.519 8.360 -0.137 0.014 0.458 54 D N 0.651 121.098 120.400 0.078 0.000 2.103 54 D HA -0.212 nan 4.640 nan 0.000 0.199 54 D C 2.111 178.528 176.300 0.194 0.000 0.978 54 D CA 3.573 57.661 54.000 0.146 0.000 0.829 54 D CB -0.343 40.552 40.800 0.160 0.000 0.981 54 D HN -0.594 7.808 8.370 0.053 0.000 0.464 55 A N -0.476 122.440 122.820 0.160 0.000 1.892 55 A HA -0.332 nan 4.320 nan 0.000 0.218 55 A C 1.740 179.322 177.584 -0.003 0.000 1.188 55 A CA 3.236 55.217 52.037 -0.094 0.000 0.631 55 A CB -0.830 18.079 19.000 -0.152 0.000 0.822 55 A HN -0.214 8.035 8.150 0.166 0.000 0.447 56 A N -1.638 121.224 122.820 0.070 0.000 1.865 56 A HA -0.327 nan 4.320 nan 0.000 0.217 56 A C 2.153 179.812 177.584 0.124 0.000 1.191 56 A CA 3.089 55.196 52.037 0.116 0.000 0.623 56 A CB -0.814 18.302 19.000 0.193 0.000 0.826 56 A HN -0.406 7.785 8.150 0.068 0.000 0.444 57 L N -4.065 117.229 121.223 0.118 0.000 2.191 57 L HA -0.438 nan 4.340 nan 0.000 0.212 57 L C 2.599 179.592 176.870 0.205 0.000 1.103 57 L CA 2.901 57.834 54.840 0.155 0.000 0.769 57 L CB -0.343 41.786 42.059 0.116 0.000 0.908 57 L HN -0.013 8.173 8.230 0.106 0.107 0.438 58 T N 2.664 117.311 114.554 0.155 0.000 2.732 58 T HA -0.286 nan 4.350 nan 0.000 0.261 58 T C 1.923 176.697 174.700 0.124 0.000 1.040 58 T CA 5.030 67.215 62.100 0.142 0.000 1.145 58 T CB -0.338 68.605 68.868 0.124 0.000 0.866 58 T HN -0.062 8.138 8.240 0.132 0.119 0.427 59 I N 2.013 122.639 120.570 0.094 0.000 2.264 59 I HA -0.553 nan 4.170 nan 0.000 0.248 59 I C 0.933 177.121 176.117 0.120 0.000 1.111 59 I CA 4.416 65.770 61.300 0.090 0.000 1.382 59 I CB -0.324 37.723 38.000 0.078 0.000 1.060 59 I HN 0.141 8.394 8.210 0.071 0.000 0.418 60 Y N -0.193 120.124 120.300 0.028 0.000 2.165 60 Y HA -0.604 nan 4.550 nan 0.000 0.286 60 Y C 1.599 177.509 175.900 0.015 0.000 1.155 60 Y CA 3.765 61.874 58.100 0.014 0.000 1.164 60 Y CB -0.272 38.195 38.460 0.011 0.000 0.978 60 Y HN -0.089 8.343 8.280 0.265 0.007 0.513 61 E N -0.948 119.233 120.200 -0.032 0.000 2.107 61 E HA -0.332 nan 4.350 nan 0.000 0.191 61 E C 2.468 179.016 176.600 -0.086 0.000 0.982 61 E CA 2.602 58.941 56.400 -0.102 0.000 0.809 61 E CB -0.134 29.606 29.700 0.067 0.000 0.756 61 E HN -0.669 7.782 8.360 0.153 0.000 0.459 62 M N 0.176 119.789 119.600 0.022 0.000 2.067 62 M HA -0.415 nan 4.480 nan 0.000 0.260 62 M C 2.376 178.602 176.300 -0.122 0.000 1.069 62 M CA 4.436 59.769 55.300 0.054 0.000 1.117 62 M CB 0.125 32.813 32.600 0.147 0.000 1.334 62 M HN -0.094 8.168 8.290 0.070 0.070 0.407 63 L N -1.953 119.214 121.223 -0.094 0.000 2.012 63 L HA -0.510 nan 4.340 nan 0.000 0.210 63 L C 2.139 178.950 176.870 -0.098 0.000 1.073 63 L CA 3.177 57.970 54.840 -0.078 0.000 0.748 63 L CB -0.888 41.158 42.059 -0.020 0.000 0.891 63 L HN 0.456 8.656 8.230 -0.050 0.000 0.431 64 Q N -2.042 117.625 119.800 -0.222 0.000 2.077 64 Q HA -0.475 nan 4.340 nan 0.000 0.206 64 Q C 2.807 178.744 176.000 -0.105 0.000 0.989 64 Q CA 3.412 59.092 55.803 -0.206 0.000 0.853 64 Q CB -0.442 28.090 28.738 -0.342 0.000 0.907 64 Q HN -0.170 7.917 8.270 -0.304 0.000 0.418 65 N N -0.181 118.341 118.700 -0.297 0.000 2.171 65 N HA -0.205 nan 4.740 nan 0.000 0.184 65 N C 2.401 177.723 175.510 -0.314 0.000 1.021 65 N CA 3.182 55.941 53.050 -0.485 0.000 0.854 65 N CB 0.118 37.802 38.487 -1.337 0.000 0.994 65 N HN -0.590 7.494 8.380 -0.349 0.087 0.426 66 I N 0.529 120.968 120.570 -0.218 0.000 2.264 66 I HA -0.547 nan 4.170 nan 0.000 0.248 66 I C 1.343 177.591 176.117 0.218 0.000 1.111 66 I CA 4.100 65.422 61.300 0.036 0.000 1.382 66 I CB -0.334 37.661 38.000 -0.007 0.000 1.060 66 I HN 0.206 8.247 8.210 -0.282 0.000 0.418 67 F N 1.418 121.398 119.950 0.050 0.000 2.095 67 F HA -0.520 nan 4.527 nan 0.000 0.298 67 F C 0.211 176.092 175.800 0.134 0.000 1.104 67 F CA 3.539 61.610 58.000 0.118 0.000 1.232 67 F CB -0.033 39.020 39.000 0.088 0.000 0.987 67 F HN -0.142 8.296 8.300 0.246 0.009 0.475 68 A N -1.555 121.373 122.820 0.181 0.000 1.972 68 A HA -0.226 nan 4.320 nan 0.000 0.219 68 A C 1.413 179.031 177.584 0.056 0.000 1.169 68 A CA 2.206 54.289 52.037 0.075 0.000 0.635 68 A CB -0.226 18.822 19.000 0.081 0.000 0.810 68 A HN -0.406 7.827 8.150 0.246 0.065 0.446 69 I N -3.063 117.564 120.570 0.094 0.000 2.163 69 I HA -0.310 nan 4.170 nan 0.000 0.240 69 I C 2.261 178.498 176.117 0.201 0.000 1.081 69 I CA 2.004 63.374 61.300 0.117 0.000 1.353 69 I CB -0.595 37.485 38.000 0.133 0.000 1.054 69 I HN -0.248 7.909 8.210 0.088 0.105 0.407 70 F N -0.726 119.325 119.950 0.169 0.000 2.641 70 F HA -0.193 nan 4.527 nan 0.000 0.298 70 F C 1.954 177.743 175.800 -0.017 0.000 1.146 70 F CA 1.802 59.893 58.000 0.151 0.000 1.464 70 F CB -0.942 38.104 39.000 0.077 0.000 1.101 70 F HN -0.446 8.135 8.300 0.468 0.000 0.585 71 R N 0.519 121.017 120.500 -0.002 0.000 2.299 71 R HA 0.007 4.346 4.340 -0.001 0.000 0.197 71 R C 0.071 176.366 176.300 -0.007 0.000 0.971 71 R CA -0.177 55.848 56.100 -0.124 0.000 1.030 71 R CB 0.124 30.288 30.300 -0.226 0.000 0.932 71 R HN 0.136 nan 8.270 nan 0.000 0.477 72 Q N -0.173 119.705 119.800 0.131 0.000 2.414 72 Q HA -0.056 nan 4.340 nan 0.000 0.206 72 Q C -1.402 174.692 176.000 0.156 0.000 1.058 72 Q CA -0.670 55.250 55.803 0.195 0.000 1.025 72 Q CB 0.682 29.690 28.738 0.450 0.000 1.196 72 Q HN -0.453 7.766 8.270 0.210 0.177 0.586 73 D N 0.331 120.773 120.400 0.071 0.000 2.344 73 D HA -0.059 nan 4.640 nan 0.000 0.253 73 D C -0.067 176.303 176.300 0.116 0.000 1.255 73 D CA 0.586 54.580 54.000 -0.010 0.000 0.894 73 D CB 0.386 41.087 40.800 -0.166 0.000 1.067 73 D HN 0.109 8.408 8.370 -0.118 0.000 0.492 74 S N 6.114 121.607 115.700 -0.344 0.000 2.540 74 S HA 0.199 nan 4.470 nan 0.000 0.218 74 S C 1.619 175.895 174.600 -0.539 0.000 0.977 74 S CA 0.153 57.785 58.200 -0.948 0.000 0.918 74 S CB 0.277 62.759 63.200 -1.196 0.000 0.806 74 S HN 0.244 8.372 8.310 -0.303 0.000 0.496 75 S N 3.545 119.085 115.700 -0.265 0.000 2.392 75 S HA -0.372 nan 4.470 nan 0.000 0.232 75 S C 1.873 176.338 174.600 -0.224 0.000 1.041 75 S CA 3.435 61.513 58.200 -0.205 0.000 1.026 75 S CB -0.591 62.535 63.200 -0.123 0.000 0.845 75 S HN -0.094 8.228 8.310 -0.192 -0.127 0.465 76 S N -0.086 115.511 115.700 -0.172 0.000 2.500 76 S HA -0.201 nan 4.470 nan 0.000 0.239 76 S C 1.529 175.923 174.600 -0.344 0.000 0.989 76 S CA 2.015 60.127 58.200 -0.147 0.000 0.951 76 S CB -0.069 63.134 63.200 0.004 0.000 0.759 76 S HN 0.058 8.288 8.310 -0.103 0.018 0.523 77 T N -5.184 108.987 114.554 -0.638 0.000 2.937 77 T HA 0.010 nan 4.350 nan 0.000 0.260 77 T C 0.875 174.978 174.700 -0.995 0.000 1.051 77 T CA 0.737 62.081 62.100 -1.260 0.000 1.141 77 T CB 0.439 68.157 68.868 -1.917 0.000 0.879 77 T HN -0.124 7.572 8.240 -0.599 0.185 0.459 78 G N 0.660 109.144 108.800 -0.525 0.000 2.143 78 G HA2 -0.280 nan 3.960 nan 0.000 0.249 78 G HA3 -0.280 nan 3.960 nan 0.000 0.249 78 G C 0.354 175.228 174.900 -0.044 0.000 0.981 78 G CA -0.303 44.655 45.100 -0.237 0.000 0.665 78 G HN -0.720 7.281 8.290 -0.482 0.000 0.528 79 W N -0.836 120.352 121.300 -0.187 0.000 2.170 79 W HA -0.133 nan 4.660 nan 0.000 0.342 79 W C -0.292 176.168 176.519 -0.099 0.000 1.294 79 W CA -1.525 55.745 57.345 -0.125 0.000 1.246 79 W CB 0.335 29.711 29.460 -0.140 0.000 1.156 79 W HN -0.266 7.685 8.180 -0.296 0.051 0.572 80 N N 2.692 121.487 118.700 0.158 0.000 2.416 80 N HA -0.208 nan 4.740 nan 0.000 0.271 80 N C 1.079 176.621 175.510 0.053 0.000 1.245 80 N CA -0.014 53.074 53.050 0.064 0.000 0.940 80 N CB 0.114 38.616 38.487 0.025 0.000 1.175 80 N HN 0.240 8.706 8.380 0.143 0.000 0.483 81 E N 6.745 126.969 120.200 0.039 0.000 2.331 81 E HA -0.289 nan 4.350 nan 0.000 0.199 81 E C 1.729 178.333 176.600 0.007 0.000 1.008 81 E CA 2.410 58.824 56.400 0.022 0.000 0.843 81 E CB -0.550 29.147 29.700 -0.004 0.000 0.761 81 E HN 0.289 8.666 8.360 0.029 0.000 0.507 82 T N 2.729 117.284 114.554 0.001 0.000 2.737 82 T HA -0.199 nan 4.350 nan 0.000 0.265 82 T C 1.858 176.549 174.700 -0.016 0.000 1.038 82 T CA 4.679 66.775 62.100 -0.007 0.000 1.144 82 T CB -0.521 68.342 68.868 -0.007 0.000 0.866 82 T HN 0.057 8.572 8.240 0.004 -0.273 0.434 83 I N 0.874 121.428 120.570 -0.026 0.000 2.286 83 I HA -0.439 nan 4.170 nan 0.000 0.248 83 I C 1.289 177.366 176.117 -0.067 0.000 1.115 83 I CA 3.945 65.212 61.300 -0.056 0.000 1.392 83 I CB -0.316 37.633 38.000 -0.086 0.000 1.065 83 I HN -0.507 7.692 8.210 -0.019 0.000 0.418 84 V N 0.098 119.991 119.914 -0.035 0.000 2.343 84 V HA -0.501 nan 4.120 nan 0.000 0.247 84 V C 2.290 178.379 176.094 -0.008 0.000 1.051 84 V CA 4.619 66.915 62.300 -0.008 0.000 1.036 84 V CB -1.247 30.620 31.823 0.074 0.000 0.654 84 V HN -0.491 7.599 8.190 -0.013 0.092 0.451 85 E N -1.449 118.749 120.200 -0.004 0.000 2.110 85 E HA -0.365 nan 4.350 nan 0.000 0.193 85 E C 2.630 179.240 176.600 0.017 0.000 0.988 85 E CA 3.016 59.419 56.400 0.006 0.000 0.804 85 E CB -0.943 28.758 29.700 0.002 0.000 0.745 85 E HN -0.048 8.226 8.360 -0.005 0.083 0.458 86 N N 0.375 119.073 118.700 -0.003 0.000 2.084 86 N HA -0.283 nan 4.740 nan 0.000 0.190 86 N C 2.361 177.873 175.510 0.003 0.000 1.030 86 N CA 3.241 56.290 53.050 -0.001 0.000 0.849 86 N CB 0.202 38.674 38.487 -0.026 0.000 1.012 86 N HN -0.333 7.933 8.380 -0.016 0.104 0.423 87 L N 0.863 122.061 121.223 -0.042 0.000 2.042 87 L HA -0.266 nan 4.340 nan 0.000 0.210 87 L C 1.362 178.258 176.870 0.043 0.000 1.076 87 L CA 3.183 57.982 54.840 -0.068 0.000 0.749 87 L CB -0.321 41.606 42.059 -0.220 0.000 0.893 87 L HN 0.123 8.245 8.230 -0.064 0.070 0.432 88 L N -2.270 118.999 121.223 0.076 0.000 2.056 88 L HA -0.448 nan 4.340 nan 0.000 0.207 88 L C 1.873 178.968 176.870 0.375 0.000 1.078 88 L CA 3.245 58.218 54.840 0.222 0.000 0.749 88 L CB -0.725 41.383 42.059 0.081 0.000 0.901 88 L HN -0.061 8.104 8.230 0.026 0.081 0.433 89 A N -1.386 121.575 122.820 0.234 0.000 1.902 89 A HA -0.441 nan 4.320 nan 0.000 0.217 89 A C 1.838 179.585 177.584 0.271 0.000 1.181 89 A CA 3.287 55.471 52.037 0.244 0.000 0.623 89 A CB -1.044 18.037 19.000 0.134 0.000 0.818 89 A HN 0.469 8.599 8.150 0.147 0.109 0.443 90 N N -1.786 117.028 118.700 0.190 0.000 2.025 90 N HA -0.336 nan 4.740 nan 0.000 0.194 90 N C 2.164 177.819 175.510 0.243 0.000 1.044 90 N CA 3.694 56.848 53.050 0.173 0.000 0.851 90 N CB 0.228 38.769 38.487 0.090 0.000 1.036 90 N HN -0.274 8.191 8.380 0.143 0.000 0.422 91 V N 0.547 120.621 119.914 0.267 0.000 2.332 91 V HA -0.430 nan 4.120 nan 0.000 0.248 91 V C 1.577 177.799 176.094 0.213 0.000 1.055 91 V CA 4.167 66.637 62.300 0.282 0.000 1.038 91 V CB -0.969 31.074 31.823 0.367 0.000 0.651 91 V HN -0.321 8.022 8.190 0.255 0.000 0.450 92 Y N 0.141 120.500 120.300 0.098 0.000 2.165 92 Y HA -0.560 nan 4.550 nan 0.000 0.286 92 Y C 1.361 177.254 175.900 -0.012 0.000 1.155 92 Y CA 3.977 62.004 58.100 -0.122 0.000 1.164 92 Y CB -0.260 38.148 38.460 -0.087 0.000 0.978 92 Y HN 0.157 8.710 8.280 0.455 0.000 0.513 93 H N -0.878 118.199 119.070 0.012 0.000 2.357 93 H HA -0.379 nan 4.556 nan 0.000 0.301 93 H C 2.485 177.816 175.328 0.004 0.000 1.082 93 H CA 4.221 60.241 56.048 -0.045 0.000 1.342 93 H CB 0.102 29.892 29.762 0.046 0.000 1.389 93 H HN -0.158 8.228 8.280 0.340 0.097 0.511 94 Q N -0.979 118.866 119.800 0.075 0.000 2.061 94 Q HA -0.410 nan 4.340 nan 0.000 0.204 94 Q C 2.619 178.628 176.000 0.015 0.000 0.984 94 Q CA 3.390 59.243 55.803 0.082 0.000 0.846 94 Q CB -0.025 28.798 28.738 0.141 0.000 0.902 94 Q HN -0.421 7.885 8.270 0.188 0.077 0.421 95 I N 0.669 121.216 120.570 -0.039 0.000 2.127 95 I HA -0.634 nan 4.170 nan 0.000 0.241 95 I C 1.913 178.014 176.117 -0.027 0.000 1.075 95 I CA 4.420 65.705 61.300 -0.025 0.000 1.334 95 I CB -0.353 37.526 38.000 -0.201 0.000 1.040 95 I HN 0.451 8.631 8.210 -0.049 0.000 0.405 96 N N -1.267 117.273 118.700 -0.267 0.000 2.309 96 N HA -0.306 nan 4.740 nan 0.000 0.182 96 N C 2.407 177.807 175.510 -0.183 0.000 1.018 96 N CA 3.364 56.252 53.050 -0.270 0.000 0.876 96 N CB -0.299 37.923 38.487 -0.442 0.000 0.972 96 N HN -0.121 8.005 8.380 -0.423 0.000 0.434 97 H N 2.457 121.338 119.070 -0.314 0.000 2.333 97 H HA -0.178 nan 4.556 nan 0.000 0.302 97 H C 2.599 177.829 175.328 -0.163 0.000 1.075 97 H CA 3.034 58.918 56.048 -0.274 0.000 1.348 97 H CB 0.615 30.180 29.762 -0.327 0.000 1.393 97 H HN -0.260 7.782 8.280 -0.190 0.124 0.509 98 L N -1.307 119.932 121.223 0.026 0.000 2.056 98 L HA -0.412 nan 4.340 nan 0.000 0.207 98 L C 1.253 178.028 176.870 -0.159 0.000 1.078 98 L CA 3.008 57.825 54.840 -0.038 0.000 0.749 98 L CB 0.011 42.121 42.059 0.085 0.000 0.901 98 L HN 0.393 8.655 8.230 0.053 0.000 0.433 99 K N -0.886 119.410 120.400 -0.173 0.000 2.020 99 K HA -0.463 nan 4.320 nan 0.000 0.212 99 K C 1.954 178.436 176.600 -0.197 0.000 1.050 99 K CA 4.044 60.157 56.287 -0.290 0.000 0.929 99 K CB -0.045 32.378 32.500 -0.127 0.000 0.714 99 K HN 0.195 8.421 8.250 -0.040 0.000 0.443 100 T N -3.171 111.309 114.554 -0.124 0.000 2.720 100 T HA -0.221 nan 4.350 nan 0.000 0.268 100 T C 2.143 176.781 174.700 -0.105 0.000 1.037 100 T CA 3.741 65.782 62.100 -0.097 0.000 1.144 100 T CB -0.578 68.249 68.868 -0.068 0.000 0.864 100 T HN -0.381 7.796 8.240 -0.104 0.000 0.444 101 V N 2.406 122.255 119.914 -0.109 0.000 2.427 101 V HA -0.323 nan 4.120 nan 0.000 0.248 101 V C 1.800 177.792 176.094 -0.170 0.000 1.051 101 V CA 3.821 66.034 62.300 -0.146 0.000 1.048 101 V CB -1.215 30.503 31.823 -0.176 0.000 0.666 101 V HN -0.667 7.470 8.190 -0.088 0.000 0.456 102 L N -1.425 119.692 121.223 -0.177 0.000 2.093 102 L HA -0.470 nan 4.340 nan 0.000 0.208 102 L C 2.016 178.796 176.870 -0.150 0.000 1.085 102 L CA 3.630 58.371 54.840 -0.166 0.000 0.755 102 L CB -0.592 41.322 42.059 -0.243 0.000 0.904 102 L HN 0.112 8.226 8.230 -0.194 0.000 0.435 103 E N -0.642 119.466 120.200 -0.152 0.000 2.085 103 E HA -0.462 nan 4.350 nan 0.000 0.194 103 E C 2.767 179.309 176.600 -0.096 0.000 0.994 103 E CA 3.534 59.862 56.400 -0.119 0.000 0.801 103 E CB -0.403 29.234 29.700 -0.104 0.000 0.743 103 E HN 0.039 8.297 8.360 -0.169 0.000 0.453 104 E N -1.109 119.034 120.200 -0.095 0.000 2.015 104 E HA -0.258 nan 4.350 nan 0.000 0.191 104 E C 2.759 179.314 176.600 -0.075 0.000 0.991 104 E CA 2.468 58.820 56.400 -0.080 0.000 0.802 104 E CB -0.124 29.525 29.700 -0.085 0.000 0.759 104 E HN -0.609 7.687 8.360 -0.107 0.000 0.447 105 K N -1.006 119.340 120.400 -0.089 0.000 2.001 105 K HA -0.264 nan 4.320 nan 0.000 0.214 105 K C 2.765 179.343 176.600 -0.037 0.000 1.050 105 K CA 2.270 58.526 56.287 -0.052 0.000 0.934 105 K CB -0.207 32.273 32.500 -0.033 0.000 0.718 105 K HN -0.464 7.716 8.250 -0.117 0.000 0.443 106 L N -2.830 118.356 121.223 -0.062 0.000 2.265 106 L HA -0.246 nan 4.340 nan 0.000 0.215 106 L C 2.166 178.981 176.870 -0.092 0.000 1.117 106 L CA 1.988 56.774 54.840 -0.090 0.000 0.782 106 L CB -0.726 41.249 42.059 -0.141 0.000 0.914 106 L HN 0.176 8.360 8.230 -0.076 0.000 0.441 107 E N 0.726 120.882 120.200 -0.074 0.000 2.113 107 E HA -0.383 nan 4.350 nan 0.000 0.210 107 E C 1.028 177.601 176.600 -0.045 0.000 1.040 107 E CA 2.879 59.243 56.400 -0.059 0.000 0.847 107 E CB -0.277 29.396 29.700 -0.045 0.000 0.755 107 E HN -0.410 7.872 8.360 -0.072 0.035 0.459 108 K N -3.253 117.126 120.400 -0.034 0.000 2.399 108 K HA 0.217 nan 4.320 nan 0.000 0.204 108 K C -0.194 176.397 176.600 -0.015 0.000 1.023 108 K CA -1.201 55.075 56.287 -0.019 0.000 1.127 108 K CB -0.096 32.397 32.500 -0.010 0.000 0.856 108 K HN -0.207 8.022 8.250 -0.034 0.000 0.514 109 E N 0.524 120.705 120.200 -0.031 0.000 2.319 109 E HA 0.026 nan 4.350 nan 0.000 0.268 109 E C -0.835 175.756 176.600 -0.014 0.000 1.050 109 E CA -0.536 55.851 56.400 -0.022 0.000 0.878 109 E CB 1.163 30.843 29.700 -0.033 0.000 1.066 109 E HN -0.560 7.605 8.360 -0.052 0.164 0.406 110 D N 3.268 123.680 120.400 0.020 0.000 2.385 110 D HA -0.154 nan 4.640 nan 0.000 0.260 110 D C 0.095 176.464 176.300 0.115 0.000 1.326 110 D CA 0.669 54.709 54.000 0.067 0.000 1.023 110 D CB -1.103 39.736 40.800 0.064 0.000 1.083 110 D HN 0.253 8.634 8.370 0.018 0.000 0.517 111 F N 4.433 124.387 119.950 0.007 0.000 2.484 111 F HA -0.589 nan 4.527 nan 0.000 0.231 111 F C -1.122 174.684 175.800 0.011 0.000 1.469 111 F CA 2.216 60.221 58.000 0.008 0.000 1.998 111 F CB -0.530 38.474 39.000 0.007 0.000 0.484 111 F HN -0.182 8.179 8.300 0.117 0.009 0.213 112 T N -3.158 111.346 114.554 -0.084 0.000 4.641 112 T HA -0.030 nan 4.350 nan 0.000 0.296 112 T C 0.121 174.910 174.700 0.149 0.000 0.966 112 T CA -0.513 61.545 62.100 -0.071 0.000 0.574 112 T CB -0.231 68.487 68.868 -0.250 0.000 0.950 112 T HN -0.085 8.368 8.240 0.355 0.000 0.697 113 R N 0.992 121.793 120.500 0.501 0.000 3.358 113 R HA -0.227 4.112 4.340 -0.001 0.000 0.248 113 R C 0.407 176.844 176.300 0.228 0.000 0.981 113 R CA 0.905 57.222 56.100 0.362 0.000 0.662 113 R CB -1.921 28.484 30.300 0.175 0.000 1.037 113 R HN 0.346 nan 8.270 nan 0.000 0.460 114 G N 0.058 109.016 108.800 0.263 0.000 4.097 114 G HA2 -0.358 nan 3.960 nan 0.000 0.300 114 G HA3 -0.358 nan 3.960 nan 0.000 0.300 114 G C 0.196 175.165 174.900 0.114 0.000 0.851 114 G CA 0.408 45.594 45.100 0.143 0.000 0.716 114 G HN -0.204 8.351 8.290 0.427 -0.009 1.485 115 K N 1.992 122.465 120.400 0.121 0.000 2.146 115 K HA 0.088 4.407 4.320 -0.001 0.000 0.220 115 K C 1.647 178.288 176.600 0.068 0.000 1.227 115 K CA -0.576 55.774 56.287 0.105 0.000 1.185 115 K CB -0.716 31.853 32.500 0.115 0.000 1.333 115 K HN 0.051 nan 8.250 nan 0.000 0.242 116 L N 2.978 124.232 121.223 0.051 0.000 2.209 116 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 116 L C 1.490 178.355 176.870 -0.008 0.000 1.094 116 L CA 0.699 55.545 54.840 0.010 0.000 0.790 116 L CB 0.128 42.187 42.059 0.000 0.000 0.932 116 L HN 0.096 nan 8.230 nan 0.000 0.447 117 M N -0.494 119.120 119.600 0.025 0.000 2.325 117 M HA 0.027 4.506 4.480 -0.001 0.000 0.265 117 M C 0.724 177.078 176.300 0.088 0.000 1.094 117 M CA 0.485 55.815 55.300 0.048 0.000 1.161 117 M CB 0.835 33.497 32.600 0.103 0.000 1.358 117 M HN -0.230 nan 8.290 nan 0.000 0.446 118 S N -1.086 114.681 115.700 0.111 0.000 2.154 118 S HA -0.197 nan 4.470 nan 0.000 0.154 118 S C 1.317 175.966 174.600 0.082 0.000 1.392 118 S CA 0.910 59.184 58.200 0.123 0.000 2.418 118 S CB 0.178 63.465 63.200 0.145 0.000 0.325 118 S HN -0.081 8.301 8.310 0.119 0.000 0.348 119 S N 3.038 118.791 115.700 0.088 0.000 2.068 119 S HA -0.541 nan 4.470 nan 0.000 0.498 119 S C 1.903 176.519 174.600 0.027 0.000 0.963 119 S CA 2.525 60.765 58.200 0.067 0.000 3.049 119 S CB -0.624 62.607 63.200 0.052 0.000 2.163 119 S HN -0.441 8.059 8.310 0.107 -0.125 0.541 120 L N -2.472 118.710 121.223 -0.069 0.000 2.306 120 L HA -0.559 nan 4.340 nan 0.000 0.249 120 L C 1.890 178.676 176.870 -0.139 0.000 1.112 120 L CA 3.025 57.737 54.840 -0.212 0.000 0.829 120 L CB -1.504 40.241 42.059 -0.523 0.000 0.975 120 L HN 0.167 8.359 8.230 -0.064 0.000 0.429 121 H N -2.925 116.181 119.070 0.060 0.000 2.512 121 H HA -0.046 nan 4.556 nan 0.000 0.279 121 H C 2.935 178.320 175.328 0.095 0.000 0.999 121 H CA 1.867 57.949 56.048 0.056 0.000 1.283 121 H CB -0.208 29.559 29.762 0.009 0.000 1.421 121 H HN -0.446 7.622 8.280 -0.353 0.000 0.554 122 L N -0.146 121.206 121.223 0.215 0.000 2.093 122 L HA -0.405 nan 4.340 nan 0.000 0.208 122 L C 1.675 178.763 176.870 0.362 0.000 1.085 122 L CA 3.039 58.053 54.840 0.290 0.000 0.755 122 L CB -0.525 41.750 42.059 0.359 0.000 0.904 122 L HN -0.559 7.768 8.230 0.161 0.000 0.435 123 K N -1.468 119.090 120.400 0.263 0.000 2.032 123 K HA -0.332 nan 4.320 nan 0.000 0.209 123 K C 2.854 179.575 176.600 0.202 0.000 1.048 123 K CA 2.808 59.232 56.287 0.229 0.000 0.927 123 K CB -0.757 31.828 32.500 0.140 0.000 0.712 123 K HN 0.048 8.418 8.250 0.199 0.000 0.441 124 R N -1.565 119.042 120.500 0.178 0.000 2.075 124 R HA -0.282 nan 4.340 nan 0.000 0.232 124 R C 2.368 178.760 176.300 0.153 0.000 1.126 124 R CA 3.056 59.248 56.100 0.154 0.000 0.963 124 R CB -0.059 30.334 30.300 0.155 0.000 0.858 124 R HN -0.729 7.650 8.270 0.181 0.000 0.435 125 Y N 1.617 121.922 120.300 0.008 0.000 2.114 125 Y HA -0.461 nan 4.550 nan 0.000 0.282 125 Y C 1.982 177.797 175.900 -0.142 0.000 1.165 125 Y CA 3.202 61.234 58.100 -0.114 0.000 1.148 125 Y CB -0.280 38.013 38.460 -0.279 0.000 0.972 125 Y HN -0.160 8.275 8.280 0.258 0.000 0.504 126 Y N -3.483 116.697 120.300 -0.200 0.000 2.373 126 Y HA -0.266 nan 4.550 nan 0.000 0.293 126 Y C 2.456 178.266 175.900 -0.150 0.000 1.129 126 Y CA 3.051 60.968 58.100 -0.305 0.000 1.226 126 Y CB -0.689 37.690 38.460 -0.135 0.000 1.000 126 Y HN -0.077 8.191 8.280 -0.021 0.000 0.549 127 G N -0.871 107.981 108.800 0.087 0.000 2.422 127 G HA2 -0.378 nan 3.960 nan 0.000 0.218 127 G HA3 -0.378 nan 3.960 nan 0.000 0.218 127 G C 1.196 176.159 174.900 0.106 0.000 1.146 127 G CA 1.881 47.038 45.100 0.094 0.000 0.769 127 G HN -0.112 8.113 8.290 0.108 0.129 0.547 128 R N 1.945 122.499 120.500 0.089 0.000 2.073 128 R HA -0.349 nan 4.340 nan 0.000 0.234 128 R C 2.461 178.860 176.300 0.164 0.000 1.134 128 R CA 3.452 59.655 56.100 0.172 0.000 0.952 128 R CB -0.216 30.209 30.300 0.209 0.000 0.850 128 R HN -0.541 7.660 8.270 0.049 0.098 0.433 129 I N -0.122 120.397 120.570 -0.086 0.000 2.163 129 I HA -0.530 nan 4.170 nan 0.000 0.243 129 I C 1.922 177.974 176.117 -0.107 0.000 1.085 129 I CA 3.858 64.960 61.300 -0.331 0.000 1.347 129 I CB -0.289 37.379 38.000 -0.554 0.000 1.044 129 I HN -0.753 7.342 8.210 -0.191 0.000 0.408 130 L N -1.345 119.857 121.223 -0.035 0.000 2.017 130 L HA -0.514 nan 4.340 nan 0.000 0.208 130 L C 1.984 178.890 176.870 0.061 0.000 1.073 130 L CA 3.552 58.395 54.840 0.005 0.000 0.745 130 L CB -0.567 41.523 42.059 0.053 0.000 0.894 130 L HN -0.116 8.099 8.230 -0.025 0.000 0.432 131 H N -0.270 118.806 119.070 0.010 0.000 2.352 131 H HA -0.375 nan 4.556 nan 0.000 0.299 131 H C 1.808 177.130 175.328 -0.010 0.000 1.097 131 H CA 3.166 59.220 56.048 0.010 0.000 1.311 131 H CB -0.146 29.639 29.762 0.040 0.000 1.377 131 H HN 0.338 8.628 8.280 0.203 0.112 0.504 132 Y N 0.445 120.642 120.300 -0.173 0.000 2.128 132 Y HA -0.436 nan 4.550 nan 0.000 0.284 132 Y C 1.826 177.529 175.900 -0.328 0.000 1.154 132 Y CA 3.974 61.935 58.100 -0.232 0.000 1.149 132 Y CB -0.179 38.317 38.460 0.059 0.000 0.976 132 Y HN 0.139 8.340 8.280 0.192 0.195 0.505 133 L N -1.826 119.219 121.223 -0.298 0.000 2.012 133 L HA -0.589 nan 4.340 nan 0.000 0.210 133 L C 1.935 178.166 176.870 -1.066 0.000 1.073 133 L CA 3.341 57.712 54.840 -0.782 0.000 0.748 133 L CB -0.364 41.212 42.059 -0.806 0.000 0.891 133 L HN 0.067 8.162 8.230 -0.097 0.077 0.431 134 K N -0.898 119.148 120.400 -0.589 0.000 2.026 134 K HA -0.379 nan 4.320 nan 0.000 0.208 134 K C 2.653 179.129 176.600 -0.206 0.000 1.048 134 K CA 3.368 59.503 56.287 -0.253 0.000 0.929 134 K CB -0.055 32.493 32.500 0.081 0.000 0.713 134 K HN 0.015 8.068 8.250 -0.328 0.000 0.439 135 A N -0.236 122.451 122.820 -0.221 0.000 1.940 135 A HA -0.158 nan 4.320 nan 0.000 0.219 135 A C 1.701 179.106 177.584 -0.299 0.000 1.176 135 A CA 2.784 54.689 52.037 -0.220 0.000 0.631 135 A CB -0.451 18.361 19.000 -0.313 0.000 0.814 135 A HN 0.187 8.204 8.150 -0.223 0.000 0.446 136 K N -4.340 115.774 120.400 -0.477 0.000 2.476 136 K HA 0.114 nan 4.320 nan 0.000 0.196 136 K C -0.779 175.642 176.600 -0.299 0.000 1.025 136 K CA -1.197 54.828 56.287 -0.436 0.000 1.138 136 K CB -0.530 31.584 32.500 -0.642 0.000 0.860 136 K HN -0.535 7.335 8.250 -0.613 0.012 0.515 137 E N -2.751 117.308 120.200 -0.236 0.000 2.440 137 E HA -0.428 nan 4.350 nan 0.000 0.246 137 E C -0.657 175.996 176.600 0.089 0.000 1.165 137 E CA 0.829 57.221 56.400 -0.013 0.000 0.726 137 E CB -2.475 27.234 29.700 0.015 0.000 1.271 137 E HN -0.027 7.969 8.360 -0.256 0.210 0.397 138 Y N -7.439 112.784 120.300 -0.128 0.000 3.491 138 Y HA -0.486 nan 4.550 nan 0.000 0.215 138 Y C -0.365 175.549 175.900 0.024 0.000 1.219 138 Y CA 0.723 58.770 58.100 -0.087 0.000 1.485 138 Y CB -3.063 35.447 38.460 0.083 0.000 1.450 138 Y HN 0.033 7.808 8.280 -0.809 0.020 0.603 139 S N -0.778 114.916 115.700 -0.009 0.000 2.589 139 S HA -0.115 nan 4.470 nan 0.000 0.265 139 S C 0.942 175.650 174.600 0.179 0.000 1.342 139 S CA 0.357 58.600 58.200 0.072 0.000 1.005 139 S CB 1.335 64.540 63.200 0.008 0.000 0.909 139 S HN -0.870 7.330 8.310 -0.160 0.014 0.555 140 H N 3.192 122.285 119.070 0.039 0.000 2.352 140 H HA -0.239 nan 4.556 nan 0.000 0.299 140 H C 1.694 177.055 175.328 0.056 0.000 1.097 140 H CA 3.475 59.522 56.048 -0.003 0.000 1.311 140 H CB -0.430 29.306 29.762 -0.044 0.000 1.377 140 H HN 0.686 9.094 8.280 0.214 0.000 0.504 141 c N -2.021 116.632 118.600 0.089 0.000 2.440 141 c HA -0.162 nan 4.570 nan 0.000 0.278 141 c C 1.643 175.799 174.090 0.110 0.000 1.295 141 c CA 3.267 59.627 56.329 0.052 0.000 1.738 141 c CB -1.741 40.803 42.510 0.056 0.000 1.987 141 c HN 0.102 8.387 8.230 0.101 0.005 0.492 142 A N 0.236 123.085 122.820 0.049 0.000 1.933 142 A HA -0.261 nan 4.320 nan 0.000 0.218 142 A C 1.552 179.147 177.584 0.018 0.000 1.175 142 A CA 3.101 55.152 52.037 0.024 0.000 0.628 142 A CB -0.996 17.822 19.000 -0.304 0.000 0.814 142 A HN -0.445 7.635 8.150 0.010 0.076 0.444 143 W N -3.381 117.940 121.300 0.036 0.000 2.467 143 W HA -0.300 nan 4.660 nan 0.000 0.275 143 W C 2.217 178.881 176.519 0.242 0.000 1.239 143 W CA 3.530 60.880 57.345 0.009 0.000 1.266 143 W CB 0.051 29.291 29.460 -0.367 0.000 1.112 143 W HN -0.065 8.131 8.180 0.162 0.081 0.576 144 T N 3.251 118.070 114.554 0.442 0.000 2.777 144 T HA -0.346 nan 4.350 nan 0.000 0.266 144 T C 1.991 176.856 174.700 0.275 0.000 1.040 144 T CA 5.131 67.471 62.100 0.399 0.000 1.141 144 T CB -0.575 68.427 68.868 0.223 0.000 0.868 144 T HN -0.273 8.043 8.240 0.334 0.125 0.444 145 I N 0.617 121.313 120.570 0.210 0.000 2.315 145 I HA -0.265 nan 4.170 nan 0.000 0.248 145 I C 1.883 178.064 176.117 0.107 0.000 1.117 145 I CA 2.800 64.190 61.300 0.149 0.000 1.404 145 I CB -1.260 36.827 38.000 0.145 0.000 1.071 145 I HN -0.071 8.268 8.210 0.214 0.000 0.419 146 V N 0.776 120.732 119.914 0.070 0.000 2.358 146 V HA -0.447 nan 4.120 nan 0.000 0.246 146 V C 1.782 177.973 176.094 0.162 0.000 1.047 146 V CA 4.646 66.915 62.300 -0.052 0.000 1.035 146 V CB -0.780 30.911 31.823 -0.220 0.000 0.658 146 V HN 0.029 8.288 8.190 0.114 0.000 0.452 147 R N -0.520 120.198 120.500 0.364 0.000 2.103 147 R HA -0.410 nan 4.340 nan 0.000 0.242 147 R C 2.004 178.429 176.300 0.208 0.000 1.142 147 R CA 3.784 60.137 56.100 0.421 0.000 0.960 147 R CB -0.083 30.466 30.300 0.414 0.000 0.858 147 R HN -0.184 8.352 8.270 0.444 0.000 0.439 148 V N -1.366 118.633 119.914 0.143 0.000 2.407 148 V HA -0.385 nan 4.120 nan 0.000 0.248 148 V C 2.108 178.284 176.094 0.136 0.000 1.055 148 V CA 4.062 66.417 62.300 0.092 0.000 1.049 148 V CB -0.826 31.045 31.823 0.081 0.000 0.662 148 V HN -0.240 8.052 8.190 0.171 0.000 0.455 149 E N -0.362 119.918 120.200 0.134 0.000 2.106 149 E HA -0.258 nan 4.350 nan 0.000 0.192 149 E C 2.164 178.876 176.600 0.186 0.000 0.984 149 E CA 2.638 59.122 56.400 0.141 0.000 0.806 149 E CB -0.317 29.374 29.700 -0.015 0.000 0.750 149 E HN -0.597 7.741 8.360 0.113 0.089 0.458 150 I N 0.042 120.739 120.570 0.213 0.000 2.252 150 I HA -0.388 nan 4.170 nan 0.000 0.245 150 I C 2.051 178.357 176.117 0.315 0.000 1.102 150 I CA 2.952 64.418 61.300 0.278 0.000 1.385 150 I CB -0.841 37.426 38.000 0.446 0.000 1.064 150 I HN 0.377 8.502 8.210 0.212 0.212 0.414 151 L N -0.937 120.464 121.223 0.296 0.000 2.079 151 L HA -0.479 nan 4.340 nan 0.000 0.210 151 L C 2.095 179.154 176.870 0.316 0.000 1.081 151 L CA 3.539 58.574 54.840 0.325 0.000 0.752 151 L CB -0.664 41.509 42.059 0.190 0.000 0.896 151 L HN 0.118 8.489 8.230 0.235 0.000 0.433 152 R N -1.236 119.413 120.500 0.248 0.000 2.096 152 R HA -0.420 nan 4.340 nan 0.000 0.235 152 R C 2.346 178.842 176.300 0.327 0.000 1.127 152 R CA 3.626 59.864 56.100 0.231 0.000 0.968 152 R CB -0.446 30.004 30.300 0.250 0.000 0.861 152 R HN -0.142 8.173 8.270 0.226 0.091 0.440 153 N N -0.592 118.301 118.700 0.323 0.000 2.084 153 N HA -0.294 nan 4.740 nan 0.000 0.190 153 N C 2.262 177.885 175.510 0.188 0.000 1.030 153 N CA 3.809 57.029 53.050 0.283 0.000 0.849 153 N CB 0.024 38.596 38.487 0.141 0.000 1.012 153 N HN -0.344 8.086 8.380 0.285 0.121 0.423 154 F N -0.043 120.031 119.950 0.206 0.000 2.171 154 F HA -0.347 nan 4.527 nan 0.000 0.300 154 F C 1.851 177.704 175.800 0.088 0.000 1.090 154 F CA 3.878 61.958 58.000 0.135 0.000 1.293 154 F CB -0.421 38.638 39.000 0.099 0.000 1.013 154 F HN -0.030 8.363 8.300 0.278 0.074 0.486 155 Y N 0.005 120.362 120.300 0.095 0.000 2.207 155 Y HA -0.510 nan 4.550 nan 0.000 0.287 155 Y C 1.302 177.049 175.900 -0.255 0.000 1.156 155 Y CA 4.333 62.343 58.100 -0.149 0.000 1.182 155 Y CB -0.044 38.192 38.460 -0.373 0.000 0.979 155 Y HN -0.028 8.368 8.280 0.352 0.095 0.521 156 F N -3.135 116.922 119.950 0.179 0.000 2.335 156 F HA -0.197 nan 4.527 nan 0.000 0.296 156 F C 1.720 177.520 175.800 0.001 0.000 1.091 156 F CA 2.835 60.871 58.000 0.059 0.000 1.399 156 F CB 0.043 39.119 39.000 0.127 0.000 1.067 156 F HN -0.925 7.343 8.300 0.132 0.112 0.520 157 I N 0.679 121.358 120.570 0.181 0.000 2.286 157 I HA -0.676 nan 4.170 nan 0.000 0.248 157 I C 1.966 178.127 176.117 0.074 0.000 1.115 157 I CA 4.402 65.772 61.300 0.116 0.000 1.392 157 I CB -0.692 37.385 38.000 0.127 0.000 1.065 157 I HN 0.445 8.783 8.210 0.213 0.000 0.418 158 N N -1.067 117.656 118.700 0.040 0.000 2.166 158 N HA -0.291 nan 4.740 nan 0.000 0.186 158 N C 1.927 177.402 175.510 -0.058 0.000 1.019 158 N CA 3.238 56.277 53.050 -0.018 0.000 0.856 158 N CB -0.454 37.988 38.487 -0.075 0.000 0.993 158 N HN -0.227 8.180 8.380 0.053 0.005 0.426 159 R N 0.348 120.796 120.500 -0.086 0.000 2.066 159 R HA -0.207 nan 4.340 nan 0.000 0.232 159 R C 2.837 179.181 176.300 0.075 0.000 1.131 159 R CA 2.916 59.003 56.100 -0.022 0.000 0.955 159 R CB -0.050 30.287 30.300 0.061 0.000 0.851 159 R HN -0.796 7.289 8.270 -0.119 0.114 0.432 160 L N -2.073 119.182 121.223 0.052 0.000 2.191 160 L HA -0.265 nan 4.340 nan 0.000 0.212 160 L C 2.164 179.066 176.870 0.054 0.000 1.103 160 L CA 2.662 57.492 54.840 -0.016 0.000 0.769 160 L CB -0.551 41.392 42.059 -0.192 0.000 0.908 160 L HN 0.195 8.386 8.230 0.047 0.066 0.438 161 T N 1.153 115.729 114.554 0.036 0.000 2.881 161 T HA -0.199 nan 4.350 nan 0.000 0.270 161 T C 1.927 176.642 174.700 0.025 0.000 1.068 161 T CA 4.658 66.781 62.100 0.038 0.000 1.131 161 T CB -0.623 68.263 68.868 0.031 0.000 0.871 161 T HN 0.285 8.405 8.240 0.026 0.135 0.479 162 G N -0.174 108.607 108.800 -0.031 0.000 2.776 162 G HA2 -0.082 nan 3.960 nan 0.000 0.209 162 G HA3 -0.082 nan 3.960 nan 0.000 0.209 162 G C -0.114 174.645 174.900 -0.235 0.000 1.145 162 G CA 0.879 45.897 45.100 -0.136 0.000 0.791 162 G HN -0.394 7.857 8.290 -0.024 0.025 0.530 163 Y N -1.972 118.307 120.300 -0.035 0.000 2.458 163 Y HA 0.077 nan 4.550 nan 0.000 0.256 163 Y C -0.323 175.541 175.900 -0.061 0.000 1.159 163 Y CA -0.435 57.648 58.100 -0.029 0.000 1.261 163 Y CB 0.945 39.394 38.460 -0.017 0.000 1.119 163 Y HN -0.664 7.631 8.280 0.143 0.071 0.524 164 L N 0.927 122.196 121.223 0.077 0.000 2.648 164 L HA 0.045 nan 4.340 nan 0.000 0.238 164 L C -1.127 175.795 176.870 0.087 0.000 1.316 164 L CA -0.674 54.212 54.840 0.077 0.000 1.241 164 L CB -1.969 40.190 42.059 0.166 0.000 1.499 164 L HN -0.718 7.381 8.230 0.068 0.171 0.411 165 R N -0.071 120.444 120.500 0.025 0.000 2.393 165 R HA 0.141 nan 4.340 nan 0.000 0.310 165 R C -0.899 175.431 176.300 0.050 0.000 0.968 165 R CA -1.357 54.766 56.100 0.038 0.000 0.867 165 R CB 1.605 31.905 30.300 0.001 0.000 1.124 165 R HN -0.754 7.437 8.270 -0.016 0.070 0.450 166 N N 0.000 118.757 118.700 0.095 0.000 1.763 166 N HA 0.000 nan 4.740 nan 0.000 0.220 166 N CA 0.000 53.120 53.050 0.117 0.000 0.885 166 N CB 0.000 38.538 38.487 0.085 0.000 1.341 166 N HN 0.000 8.430 8.380 0.084 0.000 0.667