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 1xre_1_A DATA FIRST_RESID 3 DATA SEQUENCE SFQLPKLSYD YDELEPYIDS NTLSIHHGKH HATYVNNLNA ALENYSELHN DATA SEQUENCE KSLEELLCNL ETLPKEIVTA VRNNGGGHYC HSLFWEVMSP RGGGEPNGDV DATA SEQUENCE AKVIDYYFNT FDNLKDQLSK AAISRFGSGY GWLVLDGEEL SVMSTPNQDT DATA SEQUENCE PLQEGKIPLL VIDVWEHAYY LKYQNRRPEF VTNWWHTVNW DRVNEKYLQA DATA SEQUENCE I 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.471 174.600 -0.214 0.000 1.055 3 S CA 0.000 58.073 58.200 -0.212 0.000 1.107 3 S CB 0.000 62.986 63.200 -0.357 0.000 0.593 4 F N 3.362 123.312 119.950 -0.000 0.000 2.563 4 F HA 0.461 5.001 4.527 0.021 0.000 0.363 4 F C 0.898 176.674 175.800 -0.040 0.000 1.123 4 F CA 0.622 58.641 58.000 0.031 0.000 1.307 4 F CB 0.481 39.505 39.000 0.039 0.000 1.115 4 F HN 0.309 nan 8.300 nan 0.000 0.592 5 Q N 2.187 122.104 119.800 0.195 0.000 2.394 5 Q HA 0.414 4.768 4.340 0.023 0.000 0.273 5 Q C -1.284 174.736 176.000 0.033 0.000 1.089 5 Q CA -1.432 54.411 55.803 0.067 0.000 0.812 5 Q CB 2.787 31.569 28.738 0.073 0.000 1.353 5 Q HN 0.496 nan 8.270 nan 0.000 0.438 6 L N 4.916 126.089 121.223 -0.082 0.000 2.500 6 L HA 0.231 4.585 4.340 0.023 0.000 0.272 6 L C -2.123 174.752 176.870 0.008 0.000 1.149 6 L CA -0.851 53.889 54.840 -0.167 0.000 0.897 6 L CB 0.230 42.119 42.059 -0.283 0.000 1.178 6 L HN 0.417 nan 8.230 nan 0.000 0.473 7 P HA 0.101 nan 4.420 nan 0.000 0.271 7 P C -1.101 176.313 177.300 0.189 0.000 1.218 7 P CA -0.336 62.880 63.100 0.193 0.000 0.780 7 P CB 0.560 32.438 31.700 0.296 0.000 0.901 8 K N 1.948 122.390 120.400 0.070 0.000 2.382 8 K HA 0.214 4.548 4.320 0.023 0.000 0.275 8 K C 0.517 177.003 176.600 -0.189 0.000 1.009 8 K CA -0.425 55.833 56.287 -0.049 0.000 0.970 8 K CB 0.276 32.727 32.500 -0.082 0.000 0.934 8 K HN 0.433 nan 8.250 nan 0.000 0.479 9 L N 1.467 122.390 121.223 -0.499 0.000 2.467 9 L HA -0.027 4.327 4.340 0.023 0.000 0.270 9 L C 1.355 177.874 176.870 -0.586 0.000 1.205 9 L CA 0.093 54.499 54.840 -0.724 0.000 0.828 9 L CB 0.761 42.160 42.059 -1.100 0.000 1.101 9 L HN 0.724 nan 8.230 nan 0.000 0.479 10 S N 0.199 115.509 115.700 -0.650 0.000 2.607 10 S HA 0.058 4.542 4.470 0.023 0.000 0.224 10 S C -0.529 173.951 174.600 -0.200 0.000 0.969 10 S CA 0.280 58.297 58.200 -0.304 0.000 0.927 10 S CB -0.328 62.841 63.200 -0.052 0.000 0.772 10 S HN 0.520 nan 8.310 nan 0.000 0.533 11 Y N -1.847 118.383 120.300 -0.118 0.000 2.670 11 Y HA 0.705 5.268 4.550 0.021 0.000 0.334 11 Y C -0.987 174.811 175.900 -0.170 0.000 1.185 11 Y CA -2.075 55.962 58.100 -0.105 0.000 1.053 11 Y CB 0.075 38.501 38.460 -0.057 0.000 1.298 11 Y HN -0.284 nan 8.280 nan 0.000 0.459 12 D N -0.086 120.348 120.400 0.057 0.000 2.354 12 D HA 0.143 4.796 4.640 0.023 0.000 0.247 12 D C 0.411 176.764 176.300 0.088 0.000 1.138 12 D CA -0.137 53.820 54.000 -0.071 0.000 0.958 12 D CB 0.399 41.174 40.800 -0.041 0.000 1.144 12 D HN 0.598 nan 8.370 nan 0.000 0.458 13 Y N 0.347 120.651 120.300 0.007 0.000 2.483 13 Y HA -0.089 4.474 4.550 0.023 0.000 0.291 13 Y C 1.570 177.507 175.900 0.062 0.000 1.143 13 Y CA 0.813 58.928 58.100 0.024 0.000 1.289 13 Y CB -0.426 38.033 38.460 -0.002 0.000 0.983 13 Y HN 0.379 nan 8.280 nan 0.000 0.556 14 D N -1.060 119.456 120.400 0.195 0.000 2.349 14 D HA -0.041 4.613 4.640 0.023 0.000 0.214 14 D C 0.841 177.195 176.300 0.089 0.000 1.063 14 D CA 0.247 54.321 54.000 0.123 0.000 0.847 14 D CB -0.466 40.383 40.800 0.081 0.000 0.933 14 D HN 0.344 nan 8.370 nan 0.000 0.513 15 E N -0.039 120.224 120.200 0.106 0.000 2.479 15 E HA 0.177 4.541 4.350 0.023 0.000 0.193 15 E C 1.194 177.780 176.600 -0.023 0.000 1.049 15 E CA -0.014 56.413 56.400 0.045 0.000 0.870 15 E CB 0.332 30.073 29.700 0.069 0.000 0.944 15 E HN 0.334 nan 8.360 nan 0.000 0.492 16 L N 1.037 122.266 121.223 0.010 0.000 2.667 16 L HA 0.142 4.496 4.340 0.023 0.000 0.232 16 L C 0.426 177.356 176.870 0.101 0.000 1.138 16 L CA -0.091 54.775 54.840 0.043 0.000 0.921 16 L CB 0.131 42.219 42.059 0.048 0.000 1.180 16 L HN -0.020 nan 8.230 nan 0.000 0.487 17 E N 2.485 122.701 120.200 0.026 0.000 2.413 17 E HA 0.024 4.388 4.350 0.023 0.000 0.263 17 E C -1.569 174.861 176.600 -0.284 0.000 1.015 17 E CA -0.882 55.477 56.400 -0.068 0.000 0.916 17 E CB 0.777 30.452 29.700 -0.040 0.000 0.947 17 E HN 0.056 nan 8.360 nan 0.000 0.440 18 P HA 0.078 nan 4.420 nan 0.000 0.266 18 P C 0.318 177.515 177.300 -0.173 0.000 1.381 18 P CA 0.280 63.196 63.100 -0.307 0.000 0.940 18 P CB 0.055 31.579 31.700 -0.293 0.000 1.435 19 Y N 0.386 120.799 120.300 0.188 0.000 2.243 19 Y HA 0.149 4.714 4.550 0.024 0.000 0.293 19 Y C 1.550 177.713 175.900 0.438 0.000 1.124 19 Y CA 0.347 58.627 58.100 0.300 0.000 1.159 19 Y CB 0.018 38.607 38.460 0.215 0.000 1.008 19 Y HN -0.181 nan 8.280 nan 0.000 0.527 20 I N 1.774 122.624 120.570 0.468 0.000 2.466 20 I HA 0.128 4.312 4.170 0.023 0.000 0.289 20 I C -0.924 175.359 176.117 0.276 0.000 1.026 20 I CA -1.187 60.393 61.300 0.466 0.000 1.078 20 I CB 1.389 39.692 38.000 0.506 0.000 1.249 20 I HN 0.125 nan 8.210 nan 0.000 0.429 21 D N 4.402 124.935 120.400 0.221 0.000 2.382 21 D HA 0.041 4.695 4.640 0.023 0.000 0.240 21 D C 0.684 177.062 176.300 0.129 0.000 1.146 21 D CA -0.271 53.803 54.000 0.123 0.000 0.897 21 D CB 1.362 42.202 40.800 0.067 0.000 1.197 21 D HN 0.430 nan 8.370 nan 0.000 0.432 22 S N 1.516 117.271 115.700 0.093 0.000 2.368 22 S HA -0.227 4.257 4.470 0.023 0.000 0.225 22 S C 1.582 176.212 174.600 0.050 0.000 1.030 22 S CA 1.231 59.488 58.200 0.095 0.000 0.999 22 S CB -0.411 62.843 63.200 0.089 0.000 0.844 22 S HN 0.645 nan 8.310 nan 0.000 0.459 23 N N 1.274 119.997 118.700 0.039 0.000 2.120 23 N HA -0.086 4.668 4.740 0.023 0.000 0.188 23 N C 1.654 177.172 175.510 0.013 0.000 1.024 23 N CA 1.874 54.930 53.050 0.010 0.000 0.852 23 N CB -0.741 37.757 38.487 0.018 0.000 1.003 23 N HN 0.288 nan 8.380 nan 0.000 0.424 24 T N 0.795 115.394 114.554 0.076 0.000 2.684 24 T HA -0.123 4.241 4.350 0.023 0.000 0.267 24 T C 1.742 176.550 174.700 0.179 0.000 1.036 24 T CA 1.034 63.220 62.100 0.142 0.000 1.148 24 T CB -0.418 68.569 68.868 0.198 0.000 0.863 24 T HN 0.136 nan 8.240 nan 0.000 0.436 25 L N 1.809 123.120 121.223 0.147 0.000 2.083 25 L HA -0.085 4.269 4.340 0.023 0.000 0.209 25 L C 2.628 179.319 176.870 -0.298 0.000 1.083 25 L CA 2.031 56.932 54.840 0.103 0.000 0.752 25 L CB -0.966 41.191 42.059 0.164 0.000 0.899 25 L HN 0.363 nan 8.230 nan 0.000 0.433 26 S N -1.068 114.266 115.700 -0.609 0.000 2.368 26 S HA -0.155 4.329 4.470 0.023 0.000 0.224 26 S C 2.062 176.397 174.600 -0.441 0.000 1.029 26 S CA 1.515 59.024 58.200 -1.151 0.000 0.988 26 S CB -0.889 61.867 63.200 -0.740 0.000 0.838 26 S HN 0.478 nan 8.310 nan 0.000 0.462 27 I N 1.299 121.778 120.570 -0.151 0.000 2.233 27 I HA -0.126 4.058 4.170 0.023 0.000 0.243 27 I C 2.814 179.020 176.117 0.147 0.000 1.093 27 I CA 1.636 62.923 61.300 -0.022 0.000 1.380 27 I CB -0.575 37.438 38.000 0.021 0.000 1.067 27 I HN 0.411 nan 8.210 nan 0.000 0.413 28 H N -0.188 118.981 119.070 0.164 0.000 2.352 28 H HA -0.259 4.312 4.556 0.024 0.000 0.299 28 H C 2.457 178.028 175.328 0.406 0.000 1.097 28 H CA 1.841 58.096 56.048 0.346 0.000 1.311 28 H CB 0.126 30.205 29.762 0.528 0.000 1.377 28 H HN 0.364 nan 8.280 nan 0.000 0.504 29 H N -0.709 118.473 119.070 0.186 0.000 2.317 29 H HA -0.026 4.544 4.556 0.023 0.000 0.304 29 H C 2.168 177.538 175.328 0.070 0.000 1.067 29 H CA 1.373 57.449 56.048 0.047 0.000 1.352 29 H CB -0.148 29.376 29.762 -0.398 0.000 1.398 29 H HN 0.468 nan 8.280 nan 0.000 0.510 30 G N 0.086 108.865 108.800 -0.034 0.000 2.712 30 G HA2 -0.039 3.934 3.960 0.023 0.000 0.212 30 G HA3 -0.039 3.934 3.960 0.023 0.000 0.212 30 G C 1.537 176.366 174.900 -0.118 0.000 1.142 30 G CA -0.085 44.965 45.100 -0.083 0.000 0.789 30 G HN 0.245 nan 8.290 nan 0.000 0.535 31 K N -0.480 119.848 120.400 -0.121 0.000 2.309 31 K HA 0.186 4.520 4.320 0.023 0.000 0.210 31 K C 1.914 178.349 176.600 -0.276 0.000 1.114 31 K CA 0.088 56.246 56.287 -0.214 0.000 0.912 31 K CB -0.447 31.887 32.500 -0.278 0.000 1.198 31 K HN 0.161 nan 8.250 nan 0.000 0.471 32 H N 0.581 119.535 119.070 -0.193 0.000 2.299 32 H HA -0.083 4.487 4.556 0.023 0.000 0.302 32 H C 2.164 177.303 175.328 -0.315 0.000 1.078 32 H CA 1.708 57.542 56.048 -0.356 0.000 1.323 32 H CB -0.135 29.375 29.762 -0.420 0.000 1.381 32 H HN 0.407 nan 8.280 nan 0.000 0.498 33 H N 0.306 119.322 119.070 -0.089 0.000 2.357 33 H HA -0.045 4.524 4.556 0.022 0.000 0.301 33 H C 2.272 177.572 175.328 -0.047 0.000 1.082 33 H CA 0.789 56.837 56.048 -0.001 0.000 1.342 33 H CB 0.279 30.152 29.762 0.184 0.000 1.389 33 H HN 0.323 nan 8.280 nan 0.000 0.511 34 A N 0.010 122.767 122.820 -0.106 0.000 1.948 34 A HA -0.200 4.134 4.320 0.023 0.000 0.220 34 A C 2.446 179.947 177.584 -0.139 0.000 1.177 34 A CA 2.169 54.096 52.037 -0.183 0.000 0.636 34 A CB -1.039 17.845 19.000 -0.194 0.000 0.815 34 A HN 0.507 nan 8.150 nan 0.000 0.449 35 T N -1.300 113.138 114.554 -0.193 0.000 2.777 35 T HA -0.127 4.237 4.350 0.023 0.000 0.266 35 T C 1.684 176.282 174.700 -0.170 0.000 1.040 35 T CA 1.624 63.583 62.100 -0.234 0.000 1.141 35 T CB -0.463 68.186 68.868 -0.365 0.000 0.868 35 T HN 0.628 nan 8.240 nan 0.000 0.444 36 Y N 0.815 121.113 120.300 -0.003 0.000 2.165 36 Y HA -0.164 4.400 4.550 0.023 0.000 0.286 36 Y C 2.668 178.561 175.900 -0.012 0.000 1.155 36 Y CA 0.416 58.533 58.100 0.028 0.000 1.164 36 Y CB -0.586 37.929 38.460 0.092 0.000 0.978 36 Y HN -0.005 nan 8.280 nan 0.000 0.513 37 V N 0.550 120.511 119.914 0.078 0.000 2.295 37 V HA -0.317 3.817 4.120 0.023 0.000 0.246 37 V C 1.836 177.913 176.094 -0.028 0.000 1.049 37 V CA 2.034 64.272 62.300 -0.104 0.000 1.024 37 V CB -0.573 31.095 31.823 -0.257 0.000 0.648 37 V HN 0.487 nan 8.190 nan 0.000 0.447 38 N N 0.751 119.433 118.700 -0.029 0.000 2.142 38 N HA -0.124 4.630 4.740 0.023 0.000 0.186 38 N C 1.650 177.171 175.510 0.019 0.000 1.023 38 N CA 1.392 54.434 53.050 -0.014 0.000 0.852 38 N CB -0.596 37.867 38.487 -0.041 0.000 0.998 38 N HN 0.463 nan 8.380 nan 0.000 0.424 39 N N 0.997 119.714 118.700 0.029 0.000 2.244 39 N HA -0.084 4.670 4.740 0.023 0.000 0.183 39 N C 1.759 177.317 175.510 0.080 0.000 1.016 39 N CA 0.246 53.330 53.050 0.056 0.000 0.866 39 N CB -0.456 38.072 38.487 0.068 0.000 0.980 39 N HN 0.180 nan 8.380 nan 0.000 0.430 40 L N 1.613 122.887 121.223 0.084 0.000 1.994 40 L HA -0.066 4.288 4.340 0.023 0.000 0.208 40 L C 1.551 178.500 176.870 0.133 0.000 1.071 40 L CA 1.749 56.639 54.840 0.083 0.000 0.745 40 L CB -0.943 41.125 42.059 0.015 0.000 0.892 40 L HN 0.059 nan 8.230 nan 0.000 0.431 41 N N 0.294 119.079 118.700 0.141 0.000 2.104 41 N HA -0.175 4.579 4.740 0.023 0.000 0.190 41 N C 1.824 177.400 175.510 0.109 0.000 1.024 41 N CA 1.651 54.784 53.050 0.139 0.000 0.853 41 N CB -0.538 38.004 38.487 0.091 0.000 1.008 41 N HN 0.566 nan 8.380 nan 0.000 0.424 42 A N 1.056 123.929 122.820 0.089 0.000 1.902 42 A HA 0.002 4.335 4.320 0.023 0.000 0.217 42 A C 2.397 180.058 177.584 0.129 0.000 1.181 42 A CA 1.984 54.076 52.037 0.091 0.000 0.623 42 A CB -0.876 18.164 19.000 0.067 0.000 0.818 42 A HN 0.320 nan 8.150 nan 0.000 0.443 43 A N -0.579 122.317 122.820 0.127 0.000 1.940 43 A HA -0.038 4.295 4.320 0.023 0.000 0.219 43 A C 2.057 179.765 177.584 0.206 0.000 1.176 43 A CA 1.625 53.743 52.037 0.135 0.000 0.631 43 A CB -0.474 18.572 19.000 0.078 0.000 0.814 43 A HN 0.481 nan 8.150 nan 0.000 0.446 44 L N -1.569 119.790 121.223 0.227 0.000 2.529 44 L HA 0.031 4.385 4.340 0.023 0.000 0.223 44 L C 2.099 179.243 176.870 0.456 0.000 1.113 44 L CA 0.282 55.321 54.840 0.332 0.000 0.861 44 L CB -0.310 41.929 42.059 0.300 0.000 1.012 44 L HN 0.410 nan 8.230 nan 0.000 0.461 45 E N 0.926 121.305 120.200 0.297 0.000 2.132 45 E HA -0.283 4.080 4.350 0.023 0.000 0.218 45 E C 0.973 177.749 176.600 0.293 0.000 1.058 45 E CA 1.868 58.408 56.400 0.233 0.000 0.882 45 E CB -0.009 29.775 29.700 0.140 0.000 0.774 45 E HN 0.432 nan 8.360 nan 0.000 0.467 46 N N -0.766 118.054 118.700 0.199 0.000 2.251 46 N HA 0.025 4.779 4.740 0.023 0.000 0.217 46 N C -0.903 174.456 175.510 -0.252 0.000 1.124 46 N CA 0.257 53.282 53.050 -0.041 0.000 0.843 46 N CB 0.662 39.055 38.487 -0.158 0.000 1.024 46 N HN 0.158 nan 8.380 nan 0.000 0.501 47 Y N 0.373 120.691 120.300 0.029 0.000 2.747 47 Y HA 0.162 4.725 4.550 0.023 0.000 0.362 47 Y C 1.451 177.150 175.900 -0.335 0.000 1.026 47 Y CA -0.820 57.240 58.100 -0.067 0.000 1.135 47 Y CB 0.378 38.846 38.460 0.012 0.000 1.175 47 Y HN -0.003 nan 8.280 nan 0.000 0.643 48 S N -1.032 114.415 115.700 -0.421 0.000 2.474 48 S HA -0.194 4.289 4.470 0.023 0.000 0.235 48 S C 1.649 175.995 174.600 -0.423 0.000 0.997 48 S CA 1.100 58.771 58.200 -0.881 0.000 0.949 48 S CB -0.054 62.899 63.200 -0.411 0.000 0.766 48 S HN 0.720 nan 8.310 nan 0.000 0.517 49 E N 1.956 122.055 120.200 -0.169 0.000 2.401 49 E HA -0.100 4.264 4.350 0.023 0.000 0.199 49 E C 1.440 178.034 176.600 -0.009 0.000 1.023 49 E CA 0.760 57.128 56.400 -0.054 0.000 0.859 49 E CB -0.440 29.260 29.700 -0.000 0.000 0.780 49 E HN 0.648 nan 8.360 nan 0.000 0.523 50 L N 0.042 121.266 121.223 0.002 0.000 2.693 50 L HA 0.184 4.538 4.340 0.023 0.000 0.235 50 L C 1.490 178.486 176.870 0.210 0.000 1.127 50 L CA -0.219 54.685 54.840 0.107 0.000 0.914 50 L CB -0.134 42.008 42.059 0.138 0.000 1.193 50 L HN -0.003 nan 8.230 nan 0.000 0.502 51 H N 0.213 119.320 119.070 0.063 0.000 2.521 51 H HA 0.034 4.604 4.556 0.023 0.000 0.286 51 H C 1.460 176.781 175.328 -0.012 0.000 1.034 51 H CA 0.676 56.740 56.048 0.026 0.000 1.278 51 H CB 0.052 29.823 29.762 0.014 0.000 1.386 51 H HN 0.260 nan 8.280 nan 0.000 0.567 52 N N 0.589 119.364 118.700 0.126 0.000 2.236 52 N HA -0.031 4.723 4.740 0.023 0.000 0.196 52 N C -0.025 175.526 175.510 0.068 0.000 1.114 52 N CA 0.075 53.163 53.050 0.063 0.000 0.859 52 N CB 0.689 39.207 38.487 0.051 0.000 0.982 52 N HN 0.094 nan 8.380 nan 0.000 0.493 53 K N 1.734 122.196 120.400 0.103 0.000 2.401 53 K HA 0.091 4.424 4.320 0.023 0.000 0.278 53 K C 0.843 177.547 176.600 0.174 0.000 1.018 53 K CA -0.008 56.352 56.287 0.123 0.000 0.981 53 K CB 0.752 33.335 32.500 0.137 0.000 0.933 53 K HN 0.127 nan 8.250 nan 0.000 0.477 54 S N 1.730 117.525 115.700 0.159 0.000 2.614 54 S HA 0.096 4.580 4.470 0.023 0.000 0.265 54 S C 1.292 176.058 174.600 0.278 0.000 1.303 54 S CA -0.739 57.593 58.200 0.219 0.000 1.000 54 S CB 0.679 63.967 63.200 0.145 0.000 0.935 54 S HN 0.507 nan 8.310 nan 0.000 0.551 55 L N 1.041 122.468 121.223 0.339 0.000 2.042 55 L HA -0.051 4.303 4.340 0.023 0.000 0.210 55 L C 2.292 179.194 176.870 0.052 0.000 1.076 55 L CA 2.060 56.996 54.840 0.160 0.000 0.749 55 L CB -1.382 40.738 42.059 0.102 0.000 0.893 55 L HN 0.831 nan 8.230 nan 0.000 0.432 56 E N -0.057 120.180 120.200 0.060 0.000 2.085 56 E HA -0.227 4.137 4.350 0.023 0.000 0.194 56 E C 2.153 178.733 176.600 -0.033 0.000 0.994 56 E CA 1.663 58.046 56.400 -0.028 0.000 0.801 56 E CB -0.237 29.468 29.700 0.008 0.000 0.743 56 E HN 0.596 nan 8.360 nan 0.000 0.453 57 E N -0.249 119.964 120.200 0.021 0.000 2.077 57 E HA -0.170 4.194 4.350 0.023 0.000 0.193 57 E C 1.787 178.389 176.600 0.004 0.000 0.989 57 E CA 0.590 56.999 56.400 0.015 0.000 0.800 57 E CB -0.046 29.680 29.700 0.044 0.000 0.746 57 E HN 0.069 nan 8.360 nan 0.000 0.452 58 L N 0.510 121.749 121.223 0.026 0.000 1.989 58 L HA -0.202 4.152 4.340 0.023 0.000 0.211 58 L C 2.219 179.063 176.870 -0.043 0.000 1.071 58 L CA 1.660 56.506 54.840 0.009 0.000 0.749 58 L CB -0.826 41.253 42.059 0.034 0.000 0.890 58 L HN 0.212 nan 8.230 nan 0.000 0.431 59 L N -2.144 119.028 121.223 -0.084 0.000 2.291 59 L HA -0.176 4.177 4.340 0.023 0.000 0.214 59 L C 2.295 179.081 176.870 -0.140 0.000 1.120 59 L CA 0.337 55.093 54.840 -0.140 0.000 0.799 59 L CB -0.423 41.492 42.059 -0.241 0.000 0.925 59 L HN 0.314 nan 8.230 nan 0.000 0.446 60 C N 0.016 119.248 119.300 -0.113 0.000 2.539 60 C HA 0.017 4.491 4.460 0.023 0.000 0.268 60 C C 1.154 176.104 174.990 -0.066 0.000 1.395 60 C CA 0.325 59.285 59.018 -0.096 0.000 1.757 60 C CB -1.257 26.434 27.740 -0.081 0.000 1.851 60 C HN 0.552 nan 8.230 nan 0.000 0.545 61 N N -0.377 118.292 118.700 -0.053 0.000 2.588 61 N HA 0.262 5.016 4.740 0.023 0.000 0.298 61 N C 0.706 176.196 175.510 -0.034 0.000 1.718 61 N CA -0.123 52.905 53.050 -0.036 0.000 0.888 61 N CB 0.198 38.672 38.487 -0.021 0.000 1.389 61 N HN 0.231 nan 8.380 nan 0.000 0.491 62 L N 0.267 121.464 121.223 -0.043 0.000 2.131 62 L HA -0.142 4.212 4.340 0.023 0.000 0.210 62 L C 1.532 178.382 176.870 -0.032 0.000 1.092 62 L CA 1.321 56.136 54.840 -0.040 0.000 0.759 62 L CB -0.117 41.915 42.059 -0.045 0.000 0.903 62 L HN 0.255 nan 8.230 nan 0.000 0.435 63 E N -0.645 119.538 120.200 -0.028 0.000 2.204 63 E HA -0.191 4.173 4.350 0.023 0.000 0.195 63 E C 1.956 178.545 176.600 -0.018 0.000 0.990 63 E CA 1.578 57.965 56.400 -0.021 0.000 0.821 63 E CB -0.706 28.983 29.700 -0.019 0.000 0.750 63 E HN 0.505 nan 8.360 nan 0.000 0.477 64 T N -1.589 112.955 114.554 -0.018 0.000 3.129 64 T HA 0.160 4.524 4.350 0.023 0.000 0.251 64 T C 0.654 175.345 174.700 -0.015 0.000 1.117 64 T CA -0.231 61.861 62.100 -0.012 0.000 1.034 64 T CB -0.270 68.593 68.868 -0.008 0.000 0.968 64 T HN -0.031 nan 8.240 nan 0.000 0.526 65 L N 1.742 122.948 121.223 -0.029 0.000 2.436 65 L HA 0.387 4.741 4.340 0.023 0.000 0.265 65 L C -2.106 174.734 176.870 -0.051 0.000 1.168 65 L CA -2.499 52.309 54.840 -0.053 0.000 0.815 65 L CB -0.019 41.994 42.059 -0.077 0.000 1.109 65 L HN -0.048 nan 8.230 nan 0.000 0.462 66 P HA -0.044 nan 4.420 nan 0.000 0.261 66 P C -0.032 177.243 177.300 -0.042 0.000 1.173 66 P CA -0.010 63.069 63.100 -0.034 0.000 0.760 66 P CB 0.384 32.060 31.700 -0.040 0.000 0.783 67 K N 2.972 123.372 120.400 -0.001 0.000 2.147 67 K HA -0.162 4.171 4.320 0.023 0.000 0.205 67 K C 1.439 178.043 176.600 0.007 0.000 1.049 67 K CA 1.609 57.897 56.287 0.002 0.000 0.936 67 K CB -0.337 32.172 32.500 0.014 0.000 0.722 67 K HN 0.512 nan 8.250 nan 0.000 0.446 68 E N 0.600 120.817 120.200 0.029 0.000 2.219 68 E HA -0.163 4.201 4.350 0.023 0.000 0.198 68 E C 1.819 178.428 176.600 0.016 0.000 0.998 68 E CA 1.316 57.747 56.400 0.051 0.000 0.818 68 E CB -0.315 29.462 29.700 0.129 0.000 0.741 68 E HN 0.629 nan 8.360 nan 0.000 0.477 69 I N -3.952 116.581 120.570 -0.061 0.000 4.327 69 I HA 0.236 4.420 4.170 0.023 0.000 0.331 69 I C 1.714 177.786 176.117 -0.074 0.000 1.348 69 I CA -0.146 61.096 61.300 -0.096 0.000 1.152 69 I CB 0.365 38.203 38.000 -0.269 0.000 1.151 69 I HN -0.050 nan 8.210 nan 0.000 0.410 70 V N 2.297 122.175 119.914 -0.060 0.000 2.282 70 V HA -0.296 3.838 4.120 0.023 0.000 0.249 70 V C 2.407 178.492 176.094 -0.016 0.000 1.057 70 V CA 3.359 65.635 62.300 -0.041 0.000 1.032 70 V CB -0.589 31.216 31.823 -0.029 0.000 0.645 70 V HN 0.653 nan 8.190 nan 0.000 0.447 71 T N 0.512 115.067 114.554 0.001 0.000 2.708 71 T HA -0.115 4.249 4.350 0.023 0.000 0.266 71 T C 2.027 176.748 174.700 0.034 0.000 1.037 71 T CA 1.738 63.851 62.100 0.022 0.000 1.146 71 T CB -0.684 68.203 68.868 0.032 0.000 0.865 71 T HN 0.721 nan 8.240 nan 0.000 0.435 72 A N 0.883 123.723 122.820 0.033 0.000 1.940 72 A HA -0.088 4.246 4.320 0.023 0.000 0.219 72 A C 2.564 180.173 177.584 0.040 0.000 1.176 72 A CA 1.573 53.640 52.037 0.050 0.000 0.631 72 A CB -0.987 18.041 19.000 0.047 0.000 0.814 72 A HN 0.377 nan 8.150 nan 0.000 0.446 73 V N -0.343 119.576 119.914 0.009 0.000 2.488 73 V HA -0.177 3.957 4.120 0.023 0.000 0.246 73 V C 2.566 178.654 176.094 -0.011 0.000 1.046 73 V CA 1.929 64.227 62.300 -0.004 0.000 1.053 73 V CB -0.787 31.022 31.823 -0.024 0.000 0.679 73 V HN 0.673 nan 8.190 nan 0.000 0.458 74 R N 0.577 121.073 120.500 -0.008 0.000 2.094 74 R HA -0.213 4.141 4.340 0.023 0.000 0.239 74 R C 2.197 178.500 176.300 0.005 0.000 1.137 74 R CA 2.306 58.400 56.100 -0.011 0.000 0.943 74 R CB -0.229 30.070 30.300 -0.000 0.000 0.850 74 R HN 0.507 nan 8.270 nan 0.000 0.433 75 N N 0.276 119.000 118.700 0.041 0.000 2.173 75 N HA -0.082 4.671 4.740 0.023 0.000 0.184 75 N C 1.326 176.852 175.510 0.027 0.000 1.025 75 N CA 1.274 54.367 53.050 0.072 0.000 0.852 75 N CB -0.400 38.171 38.487 0.140 0.000 0.998 75 N HN 0.322 nan 8.380 nan 0.000 0.427 76 N N 0.227 118.975 118.700 0.080 0.000 2.290 76 N HA 0.002 4.756 4.740 0.023 0.000 0.179 76 N C 1.797 177.330 175.510 0.038 0.000 1.016 76 N CA 0.810 53.938 53.050 0.129 0.000 0.871 76 N CB -0.281 38.318 38.487 0.186 0.000 0.987 76 N HN 0.230 nan 8.380 nan 0.000 0.431 77 G N 0.944 109.738 108.800 -0.011 0.000 2.446 77 G HA2 -0.211 3.763 3.960 0.023 0.000 0.217 77 G HA3 -0.211 3.763 3.960 0.023 0.000 0.217 77 G C 1.594 176.473 174.900 -0.035 0.000 1.168 77 G CA 1.197 46.262 45.100 -0.059 0.000 0.771 77 G HN 0.388 nan 8.290 nan 0.000 0.551 78 G N 0.820 109.584 108.800 -0.059 0.000 2.446 78 G HA2 0.010 3.983 3.960 0.023 0.000 0.217 78 G HA3 0.010 3.983 3.960 0.023 0.000 0.217 78 G C 1.792 176.621 174.900 -0.119 0.000 1.168 78 G CA 1.445 46.506 45.100 -0.066 0.000 0.771 78 G HN 0.626 nan 8.290 nan 0.000 0.551 79 G N -0.249 108.376 108.800 -0.291 0.000 2.418 79 G HA2 -0.253 3.720 3.960 0.023 0.000 0.217 79 G HA3 -0.253 3.720 3.960 0.023 0.000 0.217 79 G C 1.645 176.498 174.900 -0.080 0.000 1.158 79 G CA 1.381 46.133 45.100 -0.581 0.000 0.771 79 G HN 0.509 nan 8.290 nan 0.000 0.545 80 H N -0.479 118.562 119.070 -0.048 0.000 2.321 80 H HA -0.128 4.442 4.556 0.024 0.000 0.300 80 H C 2.102 177.440 175.328 0.018 0.000 1.087 80 H CA 1.579 57.691 56.048 0.107 0.000 1.319 80 H CB -0.676 29.126 29.762 0.067 0.000 1.379 80 H HN 0.383 nan 8.280 nan 0.000 0.501 81 Y N 0.141 120.343 120.300 -0.163 0.000 2.114 81 Y HA -0.251 4.312 4.550 0.021 0.000 0.284 81 Y C 2.780 178.548 175.900 -0.220 0.000 1.143 81 Y CA 2.072 60.042 58.100 -0.217 0.000 1.135 81 Y CB -0.810 37.549 38.460 -0.168 0.000 0.980 81 Y HN 0.306 nan 8.280 nan 0.000 0.499 82 C N -0.172 119.012 119.300 -0.193 0.000 2.429 82 C HA -0.166 4.308 4.460 0.023 0.000 0.277 82 C C 2.445 177.035 174.990 -0.667 0.000 1.262 82 C CA 1.596 60.314 59.018 -0.500 0.000 1.733 82 C CB -1.552 25.634 27.740 -0.924 0.000 2.010 82 C HN 0.648 nan 8.230 nan 0.000 0.483 83 H N 0.226 118.945 119.070 -0.584 0.000 2.395 83 H HA -0.057 4.512 4.556 0.023 0.000 0.299 83 H C 2.491 177.312 175.328 -0.845 0.000 1.070 83 H CA 1.791 57.331 56.048 -0.847 0.000 1.356 83 H CB -0.146 29.036 29.762 -0.968 0.000 1.401 83 H HN 0.324 nan 8.280 nan 0.000 0.524 84 S N 0.409 115.911 115.700 -0.331 0.000 2.370 84 S HA -0.139 4.344 4.470 0.023 0.000 0.226 84 S C 2.130 176.647 174.600 -0.138 0.000 1.033 84 S CA 0.950 59.142 58.200 -0.014 0.000 1.011 84 S CB -0.277 62.900 63.200 -0.039 0.000 0.852 84 S HN 0.332 nan 8.310 nan 0.000 0.457 85 L N 0.066 121.098 121.223 -0.318 0.000 2.056 85 L HA -0.068 4.285 4.340 0.023 0.000 0.207 85 L C 2.218 179.017 176.870 -0.118 0.000 1.078 85 L CA 1.460 56.163 54.840 -0.228 0.000 0.749 85 L CB -0.382 41.490 42.059 -0.312 0.000 0.901 85 L HN 0.282 nan 8.230 nan 0.000 0.433 86 F N 0.323 120.013 119.950 -0.433 0.000 2.091 86 F HA -0.261 4.280 4.527 0.023 0.000 0.299 86 F C 1.976 177.706 175.800 -0.116 0.000 1.103 86 F CA 1.693 59.462 58.000 -0.386 0.000 1.228 86 F CB -0.805 37.778 39.000 -0.696 0.000 0.984 86 F HN 0.118 nan 8.300 nan 0.000 0.477 87 W N 0.515 121.855 121.300 0.066 0.000 2.402 87 W HA -0.108 4.564 4.660 0.021 0.000 0.286 87 W C 2.315 178.871 176.519 0.062 0.000 1.221 87 W CA 0.794 58.166 57.345 0.045 0.000 1.257 87 W CB -0.608 28.909 29.460 0.095 0.000 1.120 87 W HN 0.035 nan 8.180 nan 0.000 0.551 88 E N 0.361 120.688 120.200 0.213 0.000 2.152 88 E HA -0.156 4.207 4.350 0.023 0.000 0.192 88 E C 2.040 178.680 176.600 0.066 0.000 0.983 88 E CA 1.603 58.084 56.400 0.134 0.000 0.818 88 E CB -0.275 29.471 29.700 0.078 0.000 0.758 88 E HN 0.286 nan 8.360 nan 0.000 0.467 89 V N -1.375 118.542 119.914 0.006 0.000 3.633 89 V HA 0.206 4.340 4.120 0.023 0.000 0.283 89 V C 0.558 176.532 176.094 -0.201 0.000 1.305 89 V CA 0.068 62.315 62.300 -0.089 0.000 1.153 89 V CB -0.631 31.151 31.823 -0.067 0.000 0.950 89 V HN 0.018 nan 8.190 nan 0.000 0.432 90 M N 0.695 120.214 119.600 -0.137 0.000 2.664 90 M HA 0.688 5.181 4.480 0.023 0.000 0.314 90 M C -0.379 175.799 176.300 -0.203 0.000 1.200 90 M CA -0.246 54.902 55.300 -0.253 0.000 0.916 90 M CB 2.207 34.649 32.600 -0.264 0.000 1.717 90 M HN 0.185 nan 8.290 nan 0.000 0.470 91 S N 0.221 115.718 115.700 -0.338 0.000 2.537 91 S HA 0.513 4.997 4.470 0.023 0.000 0.270 91 S C -2.345 172.071 174.600 -0.307 0.000 1.142 91 S CA -1.164 56.860 58.200 -0.294 0.000 0.870 91 S CB 1.699 64.822 63.200 -0.129 0.000 1.112 91 S HN 0.487 nan 8.310 nan 0.000 0.466 92 P HA -0.019 nan 4.420 nan 0.000 0.225 92 P C 0.177 177.449 177.300 -0.048 0.000 1.148 92 P CA 0.741 63.764 63.100 -0.128 0.000 0.779 92 P CB -0.161 31.497 31.700 -0.070 0.000 0.780 93 R N -0.477 119.994 120.500 -0.047 0.000 2.886 93 R HA 0.563 4.917 4.340 0.023 0.000 0.306 93 R C 0.251 176.534 176.300 -0.028 0.000 1.300 93 R CA -0.345 55.745 56.100 -0.017 0.000 1.441 93 R CB 0.089 30.390 30.300 0.001 0.000 1.328 93 R HN -0.094 nan 8.270 nan 0.000 0.629 94 G N -0.374 108.386 108.800 -0.067 0.000 2.857 94 G HA2 0.695 4.669 3.960 0.023 0.000 0.217 94 G HA3 0.695 4.669 3.960 0.023 0.000 0.217 94 G C 0.034 174.906 174.900 -0.047 0.000 1.357 94 G CA -0.295 44.750 45.100 -0.090 0.000 1.033 94 G HN 0.584 nan 8.290 nan 0.000 0.571 95 G N -2.293 106.473 108.800 -0.057 0.000 2.660 95 G HA2 0.483 4.457 3.960 0.023 0.000 0.215 95 G HA3 0.483 4.457 3.960 0.023 0.000 0.215 95 G C 0.938 175.969 174.900 0.218 0.000 1.345 95 G CA 0.553 45.694 45.100 0.067 0.000 0.877 95 G HN 2.778 nan 8.290 nan 0.000 0.549 96 G N -1.071 107.852 108.800 0.204 0.000 2.645 96 G HA2 0.160 4.134 3.960 0.023 0.000 0.246 96 G HA3 0.160 4.134 3.960 0.023 0.000 0.246 96 G C 0.004 174.904 174.900 0.001 0.000 1.322 96 G CA 1.027 46.197 45.100 0.117 0.000 0.898 96 G HN 1.613 nan 8.290 nan 0.000 0.573 97 E N 1.347 121.374 120.200 -0.289 0.000 2.283 97 E HA 0.504 4.867 4.350 0.023 0.000 0.267 97 E C -2.242 173.604 176.600 -1.256 0.000 1.045 97 E CA -1.513 54.367 56.400 -0.866 0.000 0.884 97 E CB 0.806 30.177 29.700 -0.549 0.000 1.106 97 E HN 0.383 nan 8.360 nan 0.000 0.408 98 P HA -0.022 nan 4.420 nan 0.000 0.268 98 P C -1.193 175.704 177.300 -0.671 0.000 1.208 98 P CA 0.026 62.178 63.100 -1.579 0.000 0.777 98 P CB 0.420 31.251 31.700 -1.448 0.000 0.875 99 N N -0.354 118.138 118.700 -0.347 0.000 2.577 99 N HA 0.708 5.462 4.740 0.023 0.000 0.285 99 N C 0.145 175.606 175.510 -0.081 0.000 1.309 99 N CA -0.474 52.477 53.050 -0.165 0.000 0.798 99 N CB 0.709 39.150 38.487 -0.077 0.000 1.463 99 N HN 0.640 nan 8.380 nan 0.000 0.518 100 G N -0.051 108.724 108.800 -0.042 0.000 2.645 100 G HA2 -0.291 3.683 3.960 0.023 0.000 0.239 100 G HA3 -0.291 3.683 3.960 0.023 0.000 0.239 100 G C -0.163 174.738 174.900 0.002 0.000 1.331 100 G CA 0.390 45.492 45.100 0.003 0.000 0.890 100 G HN 0.660 nan 8.290 nan 0.000 0.572 101 D N -0.893 119.537 120.400 0.051 0.000 2.178 101 D HA -0.052 4.602 4.640 0.023 0.000 0.201 101 D C 2.510 178.802 176.300 -0.012 0.000 0.980 101 D CA 1.435 55.476 54.000 0.068 0.000 0.842 101 D CB -0.181 40.723 40.800 0.172 0.000 0.948 101 D HN 0.438 nan 8.370 nan 0.000 0.472 102 V N 0.486 120.363 119.914 -0.062 0.000 2.667 102 V HA -0.098 4.035 4.120 0.023 0.000 0.252 102 V C 2.136 178.129 176.094 -0.169 0.000 1.065 102 V CA 1.578 63.723 62.300 -0.258 0.000 1.083 102 V CB -0.297 31.422 31.823 -0.174 0.000 0.692 102 V HN 0.161 nan 8.190 nan 0.000 0.468 103 A N 0.090 122.822 122.820 -0.146 0.000 1.940 103 A HA -0.260 4.074 4.320 0.023 0.000 0.219 103 A C 2.199 179.731 177.584 -0.087 0.000 1.176 103 A CA 2.193 54.122 52.037 -0.180 0.000 0.631 103 A CB -0.432 18.443 19.000 -0.209 0.000 0.814 103 A HN 0.627 nan 8.150 nan 0.000 0.446 104 K N -0.821 119.545 120.400 -0.057 0.000 2.062 104 K HA -0.022 4.312 4.320 0.023 0.000 0.205 104 K C 1.877 178.496 176.600 0.032 0.000 1.051 104 K CA 1.207 57.489 56.287 -0.009 0.000 0.941 104 K CB -0.472 32.027 32.500 -0.001 0.000 0.719 104 K HN 0.287 nan 8.250 nan 0.000 0.440 105 V N 1.663 121.574 119.914 -0.005 0.000 2.548 105 V HA -0.162 3.971 4.120 0.023 0.000 0.249 105 V C 1.856 178.096 176.094 0.243 0.000 1.055 105 V CA 1.250 63.593 62.300 0.071 0.000 1.065 105 V CB -0.219 31.576 31.823 -0.047 0.000 0.681 105 V HN 0.248 nan 8.190 nan 0.000 0.462 106 I N 0.309 120.984 120.570 0.174 0.000 2.142 106 I HA -0.202 3.982 4.170 0.023 0.000 0.240 106 I C 2.293 178.614 176.117 0.338 0.000 1.078 106 I CA 2.072 63.563 61.300 0.320 0.000 1.343 106 I CB -0.459 37.630 38.000 0.147 0.000 1.046 106 I HN 0.319 nan 8.210 nan 0.000 0.405 107 D N -0.160 120.343 120.400 0.172 0.000 2.144 107 D HA -0.244 4.409 4.640 0.023 0.000 0.199 107 D C 1.900 178.252 176.300 0.087 0.000 0.984 107 D CA 1.292 55.364 54.000 0.120 0.000 0.834 107 D CB -0.415 40.415 40.800 0.050 0.000 0.955 107 D HN 0.381 nan 8.370 nan 0.000 0.465 108 Y N -0.182 120.077 120.300 -0.069 0.000 2.128 108 Y HA -0.300 4.267 4.550 0.027 0.000 0.284 108 Y C 1.836 177.512 175.900 -0.373 0.000 1.154 108 Y CA 1.705 59.647 58.100 -0.264 0.000 1.149 108 Y CB -0.239 37.964 38.460 -0.428 0.000 0.976 108 Y HN 0.018 nan 8.280 nan 0.000 0.505 109 Y N -2.892 117.506 120.300 0.164 0.000 2.503 109 Y HA 0.033 4.594 4.550 0.019 0.000 0.278 109 Y C 1.059 176.684 175.900 -0.459 0.000 1.111 109 Y CA 0.520 58.533 58.100 -0.145 0.000 1.270 109 Y CB 0.081 38.403 38.460 -0.231 0.000 1.063 109 Y HN 0.035 nan 8.280 nan 0.000 0.548 110 F N -1.293 118.753 119.950 0.160 0.000 2.706 110 F HA 0.180 4.719 4.527 0.020 0.000 0.313 110 F C 1.419 177.232 175.800 0.022 0.000 1.096 110 F CA -0.123 57.932 58.000 0.091 0.000 1.219 110 F CB 0.190 39.252 39.000 0.104 0.000 1.051 110 F HN -0.024 nan 8.300 nan 0.000 0.568 111 N N 0.874 119.641 118.700 0.111 0.000 1.961 111 N HA -0.238 4.516 4.740 0.023 0.000 0.215 111 N C 0.274 175.819 175.510 0.058 0.000 0.579 111 N CA 2.243 55.314 53.050 0.035 0.000 4.210 111 N CB -1.078 37.409 38.487 0.000 0.000 0.734 111 N HN 0.363 nan 8.380 nan 0.000 0.239 112 T N -2.961 111.643 114.554 0.084 0.000 2.906 112 T HA 0.546 4.910 4.350 0.023 0.000 0.295 112 T C 0.869 175.618 174.700 0.082 0.000 1.075 112 T CA 0.014 62.150 62.100 0.061 0.000 1.005 112 T CB 1.181 70.054 68.868 0.008 0.000 1.136 112 T HN 0.144 nan 8.240 nan 0.000 0.498 113 F N 1.510 121.400 119.950 -0.100 0.000 2.126 113 F HA -0.060 4.483 4.527 0.027 0.000 0.299 113 F C 1.726 177.398 175.800 -0.213 0.000 1.096 113 F CA 1.704 59.595 58.000 -0.183 0.000 1.255 113 F CB -0.622 38.228 39.000 -0.250 0.000 0.997 113 F HN 0.644 nan 8.300 nan 0.000 0.479 114 D N 0.025 120.191 120.400 -0.390 0.000 2.149 114 D HA -0.218 4.435 4.640 0.023 0.000 0.198 114 D C 1.982 178.043 176.300 -0.399 0.000 0.990 114 D CA 1.368 55.072 54.000 -0.493 0.000 0.839 114 D CB -0.536 40.111 40.800 -0.256 0.000 0.948 114 D HN 0.341 nan 8.370 nan 0.000 0.460 115 N N 0.219 118.790 118.700 -0.216 0.000 2.188 115 N HA -0.118 4.636 4.740 0.023 0.000 0.184 115 N C 1.735 177.156 175.510 -0.149 0.000 1.018 115 N CA 0.377 53.366 53.050 -0.103 0.000 0.858 115 N CB -0.275 38.239 38.487 0.045 0.000 0.989 115 N HN 0.070 nan 8.380 nan 0.000 0.426 116 L N 1.305 122.356 121.223 -0.287 0.000 2.012 116 L HA -0.121 4.233 4.340 0.023 0.000 0.210 116 L C 1.867 178.484 176.870 -0.422 0.000 1.073 116 L CA 1.833 56.335 54.840 -0.563 0.000 0.748 116 L CB -0.701 41.019 42.059 -0.565 0.000 0.891 116 L HN 0.087 nan 8.230 nan 0.000 0.431 117 K N -0.411 119.560 120.400 -0.715 0.000 2.032 117 K HA -0.202 4.132 4.320 0.023 0.000 0.209 117 K C 1.822 178.191 176.600 -0.386 0.000 1.048 117 K CA 1.781 57.516 56.287 -0.920 0.000 0.927 117 K CB -0.492 31.094 32.500 -1.523 0.000 0.712 117 K HN 0.422 nan 8.250 nan 0.000 0.441 118 D N 0.920 121.132 120.400 -0.314 0.000 2.104 118 D HA -0.165 4.488 4.640 0.023 0.000 0.194 118 D C 2.086 178.368 176.300 -0.030 0.000 0.994 118 D CA 1.307 55.225 54.000 -0.136 0.000 0.830 118 D CB -0.191 40.543 40.800 -0.110 0.000 0.959 118 D HN 0.299 nan 8.370 nan 0.000 0.452 119 Q N -0.489 119.304 119.800 -0.011 0.000 2.079 119 Q HA -0.083 4.271 4.340 0.023 0.000 0.200 119 Q C 2.177 178.235 176.000 0.095 0.000 0.974 119 Q CA 0.512 56.357 55.803 0.069 0.000 0.840 119 Q CB -0.102 28.728 28.738 0.153 0.000 0.898 119 Q HN 0.184 nan 8.270 nan 0.000 0.430 120 L N 0.477 121.771 121.223 0.118 0.000 2.056 120 L HA -0.097 4.256 4.340 0.023 0.000 0.207 120 L C 2.132 179.097 176.870 0.158 0.000 1.078 120 L CA 1.689 56.636 54.840 0.180 0.000 0.749 120 L CB -0.605 41.648 42.059 0.323 0.000 0.901 120 L HN -0.005 nan 8.230 nan 0.000 0.433 121 S N -0.279 115.557 115.700 0.227 0.000 2.359 121 S HA -0.262 4.221 4.470 0.023 0.000 0.224 121 S C 1.973 176.607 174.600 0.057 0.000 1.035 121 S CA 1.767 60.067 58.200 0.166 0.000 1.018 121 S CB -0.352 62.960 63.200 0.186 0.000 0.876 121 S HN 0.483 nan 8.310 nan 0.000 0.448 122 K N 1.303 121.735 120.400 0.053 0.000 2.026 122 K HA -0.067 4.267 4.320 0.023 0.000 0.208 122 K C 2.265 178.887 176.600 0.035 0.000 1.048 122 K CA 1.222 57.530 56.287 0.035 0.000 0.929 122 K CB -0.390 32.133 32.500 0.038 0.000 0.713 122 K HN 0.288 nan 8.250 nan 0.000 0.439 123 A N 1.075 123.926 122.820 0.051 0.000 1.908 123 A HA -0.141 4.192 4.320 0.023 0.000 0.218 123 A C 2.310 179.905 177.584 0.019 0.000 1.181 123 A CA 2.051 54.121 52.037 0.054 0.000 0.627 123 A CB -0.751 18.301 19.000 0.087 0.000 0.818 123 A HN 0.521 nan 8.150 nan 0.000 0.445 124 A N -0.350 122.455 122.820 -0.025 0.000 1.897 124 A HA 0.036 4.369 4.320 0.023 0.000 0.215 124 A C 2.110 179.650 177.584 -0.074 0.000 1.181 124 A CA 1.347 53.328 52.037 -0.094 0.000 0.620 124 A CB -0.517 18.367 19.000 -0.194 0.000 0.821 124 A HN 0.469 nan 8.150 nan 0.000 0.443 125 I N 0.023 120.563 120.570 -0.049 0.000 2.315 125 I HA -0.177 4.006 4.170 0.023 0.000 0.248 125 I C 2.187 178.304 176.117 -0.000 0.000 1.117 125 I CA 1.323 62.600 61.300 -0.039 0.000 1.404 125 I CB -0.124 37.859 38.000 -0.028 0.000 1.071 125 I HN 0.183 nan 8.210 nan 0.000 0.419 126 S N 0.144 115.856 115.700 0.019 0.000 2.515 126 S HA -0.056 4.427 4.470 0.023 0.000 0.231 126 S C 1.055 175.698 174.600 0.071 0.000 0.987 126 S CA 0.109 58.339 58.200 0.050 0.000 0.936 126 S CB -0.371 62.856 63.200 0.044 0.000 0.766 126 S HN 0.210 nan 8.310 nan 0.000 0.528 127 R N 2.004 122.527 120.500 0.038 0.000 2.402 127 R HA 0.150 4.504 4.340 0.023 0.000 0.331 127 R C -0.862 175.462 176.300 0.040 0.000 1.040 127 R CA -0.755 55.367 56.100 0.036 0.000 0.980 127 R CB -1.335 28.957 30.300 -0.013 0.000 0.967 127 R HN 0.077 nan 8.270 nan 0.000 0.440 128 F N 5.075 124.991 119.950 -0.058 0.000 2.467 128 F HA 0.424 4.964 4.527 0.023 0.000 0.362 128 F C 1.301 177.035 175.800 -0.111 0.000 1.090 128 F CA 1.598 59.556 58.000 -0.069 0.000 1.202 128 F CB 0.526 39.496 39.000 -0.050 0.000 1.113 128 F HN 0.875 nan 8.300 nan 0.000 0.541 129 G N 3.422 111.779 108.800 -0.739 0.000 2.512 129 G HA2 -0.189 3.784 3.960 0.023 0.000 0.240 129 G HA3 -0.189 3.784 3.960 0.023 0.000 0.240 129 G C -0.706 173.886 174.900 -0.514 0.000 1.246 129 G CA -0.370 44.375 45.100 -0.592 0.000 0.919 129 G HN 0.840 nan 8.290 nan 0.000 0.577 130 S N 0.626 115.947 115.700 -0.632 0.000 2.554 130 S HA 0.795 5.279 4.470 0.023 0.000 0.278 130 S C 0.704 174.876 174.600 -0.714 0.000 1.242 130 S CA 0.841 58.424 58.200 -1.029 0.000 1.051 130 S CB 1.175 63.229 63.200 -1.909 0.000 0.986 130 S HN 2.242 nan 8.310 nan 0.000 0.502 131 G N 0.998 109.423 108.800 -0.625 0.000 2.323 131 G HA2 0.440 4.414 3.960 0.023 0.000 0.291 131 G HA3 0.440 4.414 3.960 0.023 0.000 0.291 131 G C -2.469 172.222 174.900 -0.348 0.000 1.278 131 G CA -0.711 44.281 45.100 -0.180 0.000 0.860 131 G HN 0.494 nan 8.290 nan 0.000 0.504 132 Y N -0.678 119.590 120.300 -0.054 0.000 2.545 132 Y HA 0.664 5.229 4.550 0.024 0.000 0.348 132 Y C 0.765 176.463 175.900 -0.338 0.000 1.002 132 Y CA -0.096 57.802 58.100 -0.337 0.000 1.039 132 Y CB 2.545 40.626 38.460 -0.632 0.000 1.271 132 Y HN 0.861 nan 8.280 nan 0.000 0.467 133 G N 0.548 109.143 108.800 -0.342 0.000 2.371 133 G HA2 0.511 4.485 3.960 0.023 0.000 0.326 133 G HA3 0.511 4.485 3.960 0.023 0.000 0.326 133 G C -1.965 172.701 174.900 -0.390 0.000 1.127 133 G CA -0.527 44.433 45.100 -0.234 0.000 0.885 133 G HN 0.549 nan 8.290 nan 0.000 0.477 134 W N 0.758 122.067 121.300 0.015 0.000 2.915 134 W HA 0.547 5.219 4.660 0.020 0.000 0.337 134 W C -0.757 175.812 176.519 0.084 0.000 1.102 134 W CA -0.894 56.473 57.345 0.037 0.000 1.224 134 W CB 2.288 31.770 29.460 0.037 0.000 1.416 134 W HN 0.437 nan 8.180 nan 0.000 0.503 135 L N 4.778 126.214 121.223 0.356 0.000 2.296 135 L HA 0.833 5.186 4.340 0.023 0.000 0.286 135 L C -0.495 176.562 176.870 0.312 0.000 1.023 135 L CA -0.846 54.183 54.840 0.315 0.000 0.812 135 L CB 0.880 43.117 42.059 0.296 0.000 1.223 135 L HN 0.329 nan 8.230 nan 0.000 0.421 136 V N 2.919 122.983 119.914 0.251 0.000 3.040 136 V HA 0.655 4.789 4.120 0.023 0.000 0.312 136 V C -1.268 174.914 176.094 0.145 0.000 1.115 136 V CA -1.018 61.388 62.300 0.176 0.000 0.998 136 V CB 1.895 33.767 31.823 0.082 0.000 1.042 136 V HN 0.753 nan 8.190 nan 0.000 0.433 137 L N 2.510 123.805 121.223 0.120 0.000 2.272 137 L HA 0.763 5.117 4.340 0.023 0.000 0.289 137 L C -0.744 176.142 176.870 0.028 0.000 1.032 137 L CA 0.418 55.315 54.840 0.095 0.000 0.810 137 L CB 1.097 43.242 42.059 0.143 0.000 1.205 137 L HN 0.956 nan 8.230 nan 0.000 0.422 138 D N 4.376 124.771 120.400 -0.010 0.000 2.404 138 D HA 0.549 5.203 4.640 0.023 0.000 0.267 138 D C 0.594 176.874 176.300 -0.033 0.000 1.194 138 D CA 0.786 54.769 54.000 -0.029 0.000 0.910 138 D CB 0.624 41.400 40.800 -0.040 0.000 1.090 138 D HN 0.820 nan 8.370 nan 0.000 0.511 139 G N 3.821 112.611 108.800 -0.016 0.000 2.559 139 G HA2 -0.318 3.656 3.960 0.023 0.000 0.282 139 G HA3 -0.318 3.656 3.960 0.023 0.000 0.282 139 G C 0.816 175.720 174.900 0.006 0.000 1.177 139 G CA 0.308 45.403 45.100 -0.008 0.000 0.960 139 G HN 0.475 nan 8.290 nan 0.000 0.540 140 E N 1.434 121.643 120.200 0.015 0.000 2.452 140 E HA 0.198 4.562 4.350 0.023 0.000 0.197 140 E C 0.953 177.554 176.600 0.001 0.000 1.022 140 E CA 0.372 56.805 56.400 0.056 0.000 0.890 140 E CB 0.522 30.270 29.700 0.081 0.000 0.918 140 E HN 0.562 nan 8.360 nan 0.000 0.496 141 E N 1.355 121.451 120.200 -0.174 0.000 2.249 141 E HA 0.170 4.534 4.350 0.023 0.000 0.280 141 E C -0.976 175.329 176.600 -0.493 0.000 1.016 141 E CA -0.682 55.328 56.400 -0.649 0.000 0.830 141 E CB 0.671 30.116 29.700 -0.426 0.000 1.081 141 E HN -0.124 nan 8.360 nan 0.000 0.395 142 L N 3.927 124.721 121.223 -0.714 0.000 2.305 142 L HA 0.321 4.675 4.340 0.023 0.000 0.281 142 L C -0.191 176.649 176.870 -0.052 0.000 1.085 142 L CA 0.205 54.973 54.840 -0.120 0.000 0.813 142 L CB 0.938 43.134 42.059 0.229 0.000 1.157 142 L HN 0.649 nan 8.230 nan 0.000 0.436 143 S N 2.277 118.060 115.700 0.139 0.000 2.627 143 S HA 0.838 5.322 4.470 0.023 0.000 0.283 143 S C -0.816 173.974 174.600 0.317 0.000 1.127 143 S CA -0.855 57.471 58.200 0.211 0.000 0.863 143 S CB 1.823 65.064 63.200 0.068 0.000 1.121 143 S HN 0.146 nan 8.310 nan 0.000 0.479 144 V N 2.592 122.703 119.914 0.329 0.000 2.547 144 V HA 0.785 4.918 4.120 0.023 0.000 0.299 144 V C -0.011 176.210 176.094 0.211 0.000 1.040 144 V CA -0.512 61.954 62.300 0.276 0.000 0.913 144 V CB 1.177 33.161 31.823 0.269 0.000 0.992 144 V HN 1.075 nan 8.190 nan 0.000 0.449 145 M N 2.805 122.543 119.600 0.229 0.000 2.813 145 M HA 0.807 5.301 4.480 0.023 0.000 0.270 145 M C -0.853 175.622 176.300 0.291 0.000 1.267 145 M CA -0.647 54.773 55.300 0.201 0.000 0.822 145 M CB 2.319 34.999 32.600 0.133 0.000 1.671 145 M HN 0.506 nan 8.290 nan 0.000 0.468 146 S N -0.068 115.782 115.700 0.250 0.000 2.599 146 S HA 0.970 5.453 4.470 0.023 0.000 0.294 146 S C -0.615 174.164 174.600 0.298 0.000 1.094 146 S CA -0.023 58.363 58.200 0.310 0.000 0.931 146 S CB 2.099 65.394 63.200 0.158 0.000 1.093 146 S HN 1.073 nan 8.310 nan 0.000 0.488 147 T N -0.896 113.896 114.554 0.396 0.000 2.906 147 T HA 0.754 5.118 4.350 0.023 0.000 0.295 147 T C -3.310 171.539 174.700 0.248 0.000 1.061 147 T CA -2.074 60.206 62.100 0.300 0.000 1.000 147 T CB 1.662 70.747 68.868 0.362 0.000 1.103 147 T HN 0.544 nan 8.240 nan 0.000 0.486 148 P HA 0.288 nan 4.420 nan 0.000 0.282 148 P C 0.064 177.466 177.300 0.171 0.000 1.249 148 P CA 0.108 63.264 63.100 0.093 0.000 0.806 148 P CB 0.477 32.207 31.700 0.050 0.000 0.984 149 N N 0.730 119.492 118.700 0.104 0.000 1.222 149 N HA -0.237 4.517 4.740 0.023 0.000 0.134 149 N C 0.371 176.298 175.510 0.695 0.000 0.787 149 N CA 1.012 54.260 53.050 0.330 0.000 0.929 149 N CB -1.331 37.286 38.487 0.217 0.000 1.170 149 N HN 0.542 nan 8.380 nan 0.000 0.541 150 Q N 1.225 121.308 119.800 0.472 0.000 2.189 150 Q HA 0.244 4.597 4.340 0.023 0.000 0.221 150 Q C -1.162 174.931 176.000 0.156 0.000 0.848 150 Q CA 0.200 56.183 55.803 0.301 0.000 1.007 150 Q CB 0.098 28.858 28.738 0.036 0.000 1.116 150 Q HN 0.371 nan 8.270 nan 0.000 0.481 151 D N 2.144 122.653 120.400 0.183 0.000 2.362 151 D HA 0.142 4.796 4.640 0.023 0.000 0.242 151 D C 0.662 176.975 176.300 0.021 0.000 1.132 151 D CA 0.558 54.597 54.000 0.066 0.000 0.907 151 D CB 1.125 41.960 40.800 0.059 0.000 1.195 151 D HN 0.119 nan 8.370 nan 0.000 0.429 152 T N -2.332 112.115 114.554 -0.179 0.000 2.916 152 T HA 0.527 4.891 4.350 0.023 0.000 0.292 152 T C -2.305 172.052 174.700 -0.572 0.000 1.064 152 T CA -1.843 59.974 62.100 -0.472 0.000 1.011 152 T CB 1.993 70.531 68.868 -0.550 0.000 1.152 152 T HN -0.082 nan 8.240 nan 0.000 0.510 153 P HA 0.187 nan 4.420 nan 0.000 0.234 153 P C 1.472 178.539 177.300 -0.388 0.000 1.167 153 P CA 0.357 63.115 63.100 -0.571 0.000 0.763 153 P CB -0.117 31.197 31.700 -0.644 0.000 0.835 154 L N -0.368 120.602 121.223 -0.422 0.000 2.093 154 L HA -0.198 4.155 4.340 0.023 0.000 0.208 154 L C 2.703 179.436 176.870 -0.228 0.000 1.085 154 L CA 1.445 56.094 54.840 -0.318 0.000 0.755 154 L CB -1.110 40.712 42.059 -0.394 0.000 0.904 154 L HN 0.030 nan 8.230 nan 0.000 0.435 155 Q N 1.187 120.852 119.800 -0.225 0.000 2.248 155 Q HA -0.241 4.113 4.340 0.023 0.000 0.208 155 Q C 1.482 177.405 176.000 -0.128 0.000 0.984 155 Q CA 1.804 57.513 55.803 -0.156 0.000 0.875 155 Q CB -0.044 28.610 28.738 -0.141 0.000 0.910 155 Q HN 0.538 nan 8.270 nan 0.000 0.433 156 E N -1.310 118.804 120.200 -0.145 0.000 2.463 156 E HA 0.175 4.538 4.350 0.023 0.000 0.193 156 E C 0.634 177.175 176.600 -0.099 0.000 1.041 156 E CA 0.219 56.552 56.400 -0.112 0.000 0.879 156 E CB 0.470 30.099 29.700 -0.118 0.000 0.997 156 E HN 0.569 nan 8.360 nan 0.000 0.478 157 G N 2.302 111.037 108.800 -0.108 0.000 2.155 157 G HA2 -0.326 3.647 3.960 0.023 0.000 0.257 157 G HA3 -0.326 3.647 3.960 0.023 0.000 0.257 157 G C 0.076 174.926 174.900 -0.083 0.000 0.983 157 G CA 0.461 45.509 45.100 -0.087 0.000 0.676 157 G HN 0.192 nan 8.290 nan 0.000 0.528 158 K N -0.378 119.956 120.400 -0.109 0.000 2.098 158 K HA 0.710 5.044 4.320 0.023 0.000 0.258 158 K C 0.102 176.646 176.600 -0.093 0.000 0.973 158 K CA -0.799 55.434 56.287 -0.089 0.000 0.898 158 K CB 1.645 34.085 32.500 -0.100 0.000 1.057 158 K HN 0.177 nan 8.250 nan 0.000 0.447 159 I N 3.770 124.322 120.570 -0.030 0.000 2.328 159 I HA 0.225 4.409 4.170 0.023 0.000 0.287 159 I C -2.304 173.859 176.117 0.077 0.000 1.012 159 I CA -2.606 58.702 61.300 0.012 0.000 1.195 159 I CB 1.458 39.480 38.000 0.037 0.000 1.350 159 I HN 0.225 nan 8.210 nan 0.000 0.464 160 P HA 0.121 nan 4.420 nan 0.000 0.267 160 P C 0.301 177.751 177.300 0.250 0.000 1.205 160 P CA 0.127 63.375 63.100 0.247 0.000 0.765 160 P CB 0.736 32.671 31.700 0.391 0.000 0.828 161 L N 2.240 123.624 121.223 0.268 0.000 2.500 161 L HA 0.339 4.692 4.340 0.023 0.000 0.219 161 L C 0.466 177.460 176.870 0.207 0.000 1.057 161 L CA 0.313 55.299 54.840 0.242 0.000 0.854 161 L CB 0.084 42.310 42.059 0.279 0.000 1.078 161 L HN 0.283 nan 8.230 nan 0.000 0.480 162 L N -0.262 121.099 121.223 0.229 0.000 2.545 162 L HA 0.691 5.045 4.340 0.023 0.000 0.258 162 L C -1.649 175.285 176.870 0.106 0.000 0.942 162 L CA -0.433 54.500 54.840 0.155 0.000 0.855 162 L CB 2.329 44.488 42.059 0.167 0.000 1.374 162 L HN -0.288 nan 8.230 nan 0.000 0.411 163 V N 5.562 125.456 119.914 -0.033 0.000 2.888 163 V HA 0.652 4.786 4.120 0.023 0.000 0.309 163 V C -1.446 174.421 176.094 -0.379 0.000 1.114 163 V CA -0.455 61.605 62.300 -0.401 0.000 0.940 163 V CB 2.195 33.518 31.823 -0.833 0.000 1.021 163 V HN 0.809 nan 8.190 nan 0.000 0.426 164 I N 4.130 124.261 120.570 -0.732 0.000 2.436 164 I HA 0.519 4.703 4.170 0.023 0.000 0.289 164 I C -0.970 174.680 176.117 -0.778 0.000 1.010 164 I CA -0.481 60.221 61.300 -0.997 0.000 1.098 164 I CB 1.667 38.679 38.000 -1.647 0.000 1.266 164 I HN 0.717 nan 8.210 nan 0.000 0.434 165 D N 6.672 126.477 120.400 -0.992 0.000 2.325 165 D HA 0.141 4.794 4.640 0.023 0.000 0.251 165 D C 0.522 176.529 176.300 -0.489 0.000 1.196 165 D CA -0.090 53.319 54.000 -0.984 0.000 0.866 165 D CB 1.381 41.447 40.800 -1.223 0.000 1.101 165 D HN 0.359 nan 8.370 nan 0.000 0.476 166 V N 1.668 121.316 119.914 -0.442 0.000 3.121 166 V HA 0.371 4.505 4.120 0.023 0.000 0.344 166 V C 0.196 176.202 176.094 -0.146 0.000 1.390 166 V CA -1.024 61.193 62.300 -0.138 0.000 1.177 166 V CB -1.149 30.597 31.823 -0.128 0.000 1.163 166 V HN 0.258 nan 8.190 nan 0.000 0.484 167 W N 1.632 122.551 121.300 -0.635 0.000 2.231 167 W HA 0.250 4.924 4.660 0.023 0.000 0.341 167 W C 1.593 177.641 176.519 -0.784 0.000 1.298 167 W CA 0.313 57.219 57.345 -0.733 0.000 1.266 167 W CB 0.195 28.969 29.460 -1.142 0.000 1.172 167 W HN 0.310 nan 8.180 nan 0.000 0.568 168 E N 0.643 120.511 120.200 -0.553 0.000 2.160 168 E HA -0.303 4.060 4.350 0.023 0.000 0.195 168 E C 2.054 178.235 176.600 -0.699 0.000 0.991 168 E CA 1.729 57.625 56.400 -0.840 0.000 0.810 168 E CB -0.301 29.064 29.700 -0.560 0.000 0.742 168 E HN 0.654 nan 8.360 nan 0.000 0.466 169 H N -0.475 118.366 119.070 -0.382 0.000 2.457 169 H HA 0.015 4.585 4.556 0.022 0.000 0.297 169 H C 1.905 176.945 175.328 -0.479 0.000 1.092 169 H CA 0.943 56.753 56.048 -0.395 0.000 1.309 169 H CB -0.111 29.318 29.762 -0.555 0.000 1.382 169 H HN 0.142 nan 8.280 nan 0.000 0.535 170 A N 1.139 123.655 122.820 -0.507 0.000 2.015 170 A HA -0.135 4.199 4.320 0.023 0.000 0.219 170 A C 1.616 179.054 177.584 -0.243 0.000 1.163 170 A CA 1.320 53.200 52.037 -0.263 0.000 0.646 170 A CB -0.672 18.227 19.000 -0.169 0.000 0.806 170 A HN 0.801 nan 8.150 nan 0.000 0.448 171 Y N -7.179 112.875 120.300 -0.411 0.000 2.666 171 Y HA 0.409 4.972 4.550 0.023 0.000 0.260 171 Y C 1.379 177.275 175.900 -0.007 0.000 1.089 171 Y CA -0.655 57.230 58.100 -0.357 0.000 1.246 171 Y CB -0.364 37.514 38.460 -0.971 0.000 1.353 171 Y HN 0.046 nan 8.280 nan 0.000 0.558 172 Y N 1.409 121.540 120.300 -0.282 0.000 2.314 172 Y HA -0.035 4.528 4.550 0.023 0.000 0.293 172 Y C 1.943 177.839 175.900 -0.008 0.000 1.129 172 Y CA 1.692 59.705 58.100 -0.145 0.000 1.201 172 Y CB 0.100 38.415 38.460 -0.242 0.000 0.999 172 Y HN 0.205 nan 8.280 nan 0.000 0.541 173 L N -0.150 121.114 121.223 0.068 0.000 2.093 173 L HA -0.217 4.136 4.340 0.023 0.000 0.208 173 L C 2.383 179.220 176.870 -0.054 0.000 1.085 173 L CA 1.763 56.621 54.840 0.030 0.000 0.755 173 L CB -0.373 41.717 42.059 0.051 0.000 0.904 173 L HN 0.122 nan 8.230 nan 0.000 0.435 174 K N -0.952 119.399 120.400 -0.082 0.000 2.202 174 K HA -0.062 4.272 4.320 0.023 0.000 0.201 174 K C 1.570 177.928 176.600 -0.402 0.000 1.051 174 K CA 0.760 56.872 56.287 -0.291 0.000 0.977 174 K CB 0.238 32.464 32.500 -0.456 0.000 0.792 174 K HN 0.133 nan 8.250 nan 0.000 0.469 175 Y N 0.732 121.044 120.300 0.021 0.000 2.445 175 Y HA 0.177 4.741 4.550 0.023 0.000 0.247 175 Y C 0.607 176.440 175.900 -0.111 0.000 1.129 175 Y CA -0.471 57.647 58.100 0.030 0.000 1.251 175 Y CB 0.559 39.113 38.460 0.157 0.000 1.176 175 Y HN 0.047 nan 8.280 nan 0.000 0.522 176 Q N 0.179 119.799 119.800 -0.301 0.000 1.932 176 Q HA -0.406 3.948 4.340 0.023 0.000 0.407 176 Q C 1.119 176.830 176.000 -0.483 0.000 0.787 176 Q CA 2.203 57.429 55.803 -0.960 0.000 0.852 176 Q CB -1.231 27.183 28.738 -0.539 0.000 3.472 176 Q HN 0.694 nan 8.270 nan 0.000 0.793 177 N N 0.026 118.644 118.700 -0.136 0.000 2.571 177 N HA -0.057 4.697 4.740 0.023 0.000 0.189 177 N C 0.002 175.602 175.510 0.150 0.000 1.154 177 N CA 0.699 53.848 53.050 0.165 0.000 0.907 177 N CB -0.013 38.560 38.487 0.143 0.000 0.977 177 N HN 0.209 nan 8.380 nan 0.000 0.449 178 R N 1.001 121.567 120.500 0.109 0.000 4.390 178 R HA 0.168 4.522 4.340 0.023 0.000 0.229 178 R C 0.986 177.247 176.300 -0.065 0.000 1.674 178 R CA -0.332 55.806 56.100 0.062 0.000 1.526 178 R CB 0.111 30.479 30.300 0.113 0.000 1.418 178 R HN 0.311 nan 8.270 nan 0.000 0.790 179 R N 1.651 122.021 120.500 -0.217 0.000 2.096 179 R HA -0.138 4.216 4.340 0.023 0.000 0.240 179 R C -0.852 175.271 176.300 -0.295 0.000 1.139 179 R CA 1.694 57.447 56.100 -0.578 0.000 0.952 179 R CB -0.597 29.414 30.300 -0.482 0.000 0.854 179 R HN 0.234 nan 8.270 nan 0.000 0.436 180 P HA -0.162 nan 4.420 nan 0.000 0.216 180 P C 0.700 177.941 177.300 -0.097 0.000 1.150 180 P CA 1.285 64.326 63.100 -0.098 0.000 0.837 180 P CB -0.075 31.601 31.700 -0.040 0.000 0.786 181 E N -1.276 118.876 120.200 -0.080 0.000 2.106 181 E HA -0.202 4.162 4.350 0.023 0.000 0.192 181 E C 1.808 178.236 176.600 -0.287 0.000 0.984 181 E CA 0.710 57.079 56.400 -0.052 0.000 0.806 181 E CB -0.526 29.242 29.700 0.113 0.000 0.750 181 E HN 0.095 nan 8.360 nan 0.000 0.458 182 F N 1.162 120.665 119.950 -0.744 0.000 2.095 182 F HA -0.208 4.333 4.527 0.023 0.000 0.298 182 F C 1.962 177.524 175.800 -0.397 0.000 1.104 182 F CA 1.444 58.842 58.000 -1.002 0.000 1.232 182 F CB -0.603 37.862 39.000 -0.891 0.000 0.987 182 F HN -0.112 nan 8.300 nan 0.000 0.475 183 V N 0.100 119.687 119.914 -0.544 0.000 2.343 183 V HA -0.325 3.809 4.120 0.023 0.000 0.247 183 V C 2.366 178.372 176.094 -0.147 0.000 1.051 183 V CA 2.395 64.421 62.300 -0.457 0.000 1.036 183 V CB -1.344 30.344 31.823 -0.225 0.000 0.654 183 V HN 0.453 nan 8.190 nan 0.000 0.451 184 T N 0.103 114.625 114.554 -0.053 0.000 2.720 184 T HA -0.188 4.175 4.350 0.023 0.000 0.268 184 T C 1.854 176.539 174.700 -0.024 0.000 1.037 184 T CA 1.645 63.781 62.100 0.060 0.000 1.144 184 T CB -0.395 68.498 68.868 0.041 0.000 0.864 184 T HN 0.474 nan 8.240 nan 0.000 0.444 185 N N -0.211 118.470 118.700 -0.032 0.000 2.188 185 N HA -0.107 4.646 4.740 0.023 0.000 0.184 185 N C 1.642 177.081 175.510 -0.119 0.000 1.018 185 N CA 1.051 54.155 53.050 0.089 0.000 0.858 185 N CB -0.256 38.421 38.487 0.317 0.000 0.989 185 N HN 0.529 nan 8.380 nan 0.000 0.426 186 W N 1.148 122.162 121.300 -0.478 0.000 2.350 186 W HA -0.151 4.523 4.660 0.022 0.000 0.289 186 W C 1.422 177.636 176.519 -0.509 0.000 1.215 186 W CA 1.011 58.017 57.345 -0.564 0.000 1.236 186 W CB -0.709 28.211 29.460 -0.900 0.000 1.130 186 W HN 0.099 nan 8.180 nan 0.000 0.541 187 W N -0.650 120.354 121.300 -0.495 0.000 2.364 187 W HA -0.168 4.504 4.660 0.020 0.000 0.281 187 W C 2.166 178.313 176.519 -0.621 0.000 1.219 187 W CA 1.881 58.859 57.345 -0.612 0.000 1.220 187 W CB -1.011 28.247 29.460 -0.336 0.000 1.127 187 W HN 0.047 nan 8.180 nan 0.000 0.556 188 H N -1.490 117.371 119.070 -0.349 0.000 2.545 188 H HA -0.074 4.495 4.556 0.022 0.000 0.282 188 H C 2.171 177.131 175.328 -0.613 0.000 1.020 188 H CA 1.407 57.123 56.048 -0.555 0.000 1.243 188 H CB -0.088 29.046 29.762 -1.048 0.000 1.377 188 H HN 0.104 nan 8.280 nan 0.000 0.581 189 T N -2.416 111.790 114.554 -0.580 0.000 3.022 189 T HA 0.120 4.484 4.350 0.023 0.000 0.250 189 T C 0.707 175.067 174.700 -0.567 0.000 1.060 189 T CA -0.280 61.520 62.100 -0.500 0.000 1.013 189 T CB -0.287 68.299 68.868 -0.470 0.000 0.982 189 T HN -0.085 nan 8.240 nan 0.000 0.508 190 V N 3.780 123.255 119.914 -0.733 0.000 2.599 190 V HA 0.178 4.312 4.120 0.023 0.000 0.300 190 V C 0.561 176.238 176.094 -0.694 0.000 1.034 190 V CA -0.457 61.304 62.300 -0.898 0.000 1.115 190 V CB 0.334 31.431 31.823 -1.210 0.000 0.934 190 V HN 0.490 nan 8.190 nan 0.000 0.485 191 N N 4.221 122.577 118.700 -0.572 0.000 2.719 191 N HA 0.146 4.900 4.740 0.023 0.000 0.243 191 N C 0.459 175.803 175.510 -0.276 0.000 1.104 191 N CA -0.231 52.632 53.050 -0.311 0.000 0.981 191 N CB 0.222 38.609 38.487 -0.167 0.000 1.290 191 N HN 0.703 nan 8.380 nan 0.000 0.513 192 W N 1.285 122.548 121.300 -0.060 0.000 2.519 192 W HA -0.028 4.642 4.660 0.016 0.000 0.266 192 W C 1.486 177.994 176.519 -0.018 0.000 1.253 192 W CA -0.190 57.126 57.345 -0.048 0.000 1.274 192 W CB 0.378 29.780 29.460 -0.097 0.000 1.114 192 W HN 0.388 nan 8.180 nan 0.000 0.596 193 D N 0.055 120.558 120.400 0.172 0.000 2.097 193 D HA -0.191 4.463 4.640 0.023 0.000 0.195 193 D C 2.022 178.384 176.300 0.104 0.000 0.989 193 D CA 1.371 55.442 54.000 0.119 0.000 0.827 193 D CB -0.340 40.506 40.800 0.077 0.000 0.966 193 D HN 0.052 nan 8.370 nan 0.000 0.456 194 R N 0.479 121.019 120.500 0.067 0.000 2.075 194 R HA -0.055 4.298 4.340 0.023 0.000 0.232 194 R C 2.140 178.494 176.300 0.089 0.000 1.126 194 R CA 0.745 56.882 56.100 0.061 0.000 0.963 194 R CB -0.468 29.849 30.300 0.028 0.000 0.858 194 R HN -0.009 nan 8.270 nan 0.000 0.435 195 V N 1.657 121.626 119.914 0.093 0.000 2.287 195 V HA -0.308 3.825 4.120 0.023 0.000 0.248 195 V C 2.273 178.508 176.094 0.235 0.000 1.053 195 V CA 2.276 64.674 62.300 0.164 0.000 1.027 195 V CB -0.856 31.093 31.823 0.210 0.000 0.646 195 V HN 0.569 nan 8.190 nan 0.000 0.447 196 N N -0.081 118.760 118.700 0.235 0.000 2.166 196 N HA -0.220 4.533 4.740 0.023 0.000 0.186 196 N C 1.871 177.512 175.510 0.218 0.000 1.019 196 N CA 1.647 54.837 53.050 0.234 0.000 0.856 196 N CB 0.046 38.640 38.487 0.179 0.000 0.993 196 N HN 0.640 nan 8.380 nan 0.000 0.426 197 E N 0.368 120.662 120.200 0.157 0.000 2.077 197 E HA -0.130 4.234 4.350 0.023 0.000 0.193 197 E C 1.961 178.632 176.600 0.119 0.000 0.989 197 E CA 0.828 57.299 56.400 0.118 0.000 0.800 197 E CB 0.129 29.882 29.700 0.088 0.000 0.746 197 E HN 0.250 nan 8.360 nan 0.000 0.452 198 K N 0.339 120.823 120.400 0.140 0.000 2.097 198 K HA -0.175 4.158 4.320 0.023 0.000 0.206 198 K C 2.070 178.768 176.600 0.163 0.000 1.049 198 K CA 1.023 57.392 56.287 0.138 0.000 0.933 198 K CB -0.457 32.132 32.500 0.149 0.000 0.717 198 K HN 0.250 nan 8.250 nan 0.000 0.442 199 Y N 1.947 122.309 120.300 0.102 0.000 2.163 199 Y HA -0.132 4.429 4.550 0.017 0.000 0.288 199 Y C 2.064 178.010 175.900 0.076 0.000 1.136 199 Y CA 1.192 59.352 58.100 0.101 0.000 1.147 199 Y CB -0.430 38.103 38.460 0.122 0.000 0.987 199 Y HN -0.116 nan 8.280 nan 0.000 0.509 200 L N 0.202 121.404 121.223 -0.034 0.000 2.012 200 L HA -0.291 4.062 4.340 0.023 0.000 0.210 200 L C 2.707 179.512 176.870 -0.109 0.000 1.073 200 L CA 2.023 56.795 54.840 -0.113 0.000 0.748 200 L CB -0.902 41.169 42.059 0.020 0.000 0.891 200 L HN 0.291 nan 8.230 nan 0.000 0.431 201 Q N 0.141 119.921 119.800 -0.034 0.000 2.077 201 Q HA -0.295 4.058 4.340 0.023 0.000 0.206 201 Q C 2.289 178.259 176.000 -0.050 0.000 0.989 201 Q CA 2.251 58.042 55.803 -0.019 0.000 0.853 201 Q CB -0.163 28.588 28.738 0.022 0.000 0.907 201 Q HN 0.528 nan 8.270 nan 0.000 0.418 202 A N 1.148 123.927 122.820 -0.068 0.000 1.908 202 A HA -0.090 4.244 4.320 0.023 0.000 0.218 202 A C 1.492 179.000 177.584 -0.126 0.000 1.181 202 A CA 1.395 53.388 52.037 -0.073 0.000 0.627 202 A CB -0.969 18.007 19.000 -0.040 0.000 0.818 202 A HN 0.650 nan 8.150 nan 0.000 0.445 203 I N 0.000 120.428 120.570 -0.236 0.000 2.984 203 I HA 0.000 4.184 4.170 0.023 0.000 0.288 203 I CA 0.000 61.180 61.300 -0.200 0.000 1.566 203 I CB 0.000 37.819 38.000 -0.301 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494