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 3hnh_1_A DATA FIRST_RESID 2 DATA SEQUENCE LITDTLSPQA FEEALRAKGD FYHIHHPYHI AMHNGNATRE QIQGWVANRF DATA SEQUENCE YYQTTIPLKD AAIMANCPDA QTRRKWVQRI LDHDGSXXXD GGIEAWLRLG DATA SEQUENCE EAVGLSRDDL LSERHVLPGV RFAVDAYLNF ARRACWQEAA CSSLTELFAX DATA SEQUENCE XXXXXXXXXX PQHYPWIKEE GYFSFRSSLS QANRDVEHGL ALAKAYCDSA DATA SEQUENCE EKQNRMLEIL QFKLDILWSM LDAMTMAYAL QRPPYHTVTD KAAWHTTRLV DATA SEQUENCE LE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.886 176.870 0.027 0.000 1.165 2 L CA 0.000 54.859 54.840 0.031 0.000 0.813 2 L CB 0.000 42.071 42.059 0.020 0.000 0.961 3 I N 2.751 123.343 120.570 0.036 0.000 2.996 3 I HA -0.086 4.086 4.170 0.004 0.000 0.310 3 I C 1.304 177.423 176.117 0.005 0.000 1.225 3 I CA 1.441 62.756 61.300 0.025 0.000 1.442 3 I CB 0.357 38.373 38.000 0.027 0.000 1.334 3 I HN 0.774 nan 8.210 nan 0.000 0.550 4 T N 0.798 115.353 114.554 0.001 0.000 3.038 4 T HA 0.118 4.470 4.350 0.004 0.000 0.244 4 T C 0.390 175.080 174.700 -0.016 0.000 1.016 4 T CA -0.091 62.005 62.100 -0.008 0.000 1.098 4 T CB 0.319 69.185 68.868 -0.004 0.000 0.954 4 T HN 0.453 nan 8.240 nan 0.000 0.469 5 D N 2.674 123.065 120.400 -0.014 0.000 2.408 5 D HA 0.326 4.968 4.640 0.004 0.000 0.243 5 D C -0.476 175.804 176.300 -0.033 0.000 1.075 5 D CA -0.196 53.790 54.000 -0.022 0.000 0.832 5 D CB 1.713 42.505 40.800 -0.014 0.000 1.162 5 D HN 0.112 nan 8.370 nan 0.000 0.515 6 T N 2.207 116.728 114.554 -0.054 0.000 2.781 6 T HA -0.056 4.296 4.350 0.004 0.000 0.270 6 T C 0.928 175.594 174.700 -0.056 0.000 1.022 6 T CA 0.313 62.363 62.100 -0.083 0.000 1.144 6 T CB 0.139 68.951 68.868 -0.094 0.000 1.039 6 T HN 0.147 nan 8.240 nan 0.000 0.494 7 L N 2.642 123.827 121.223 -0.063 0.000 2.439 7 L HA 0.394 4.736 4.340 0.004 0.000 0.259 7 L C 1.310 178.180 176.870 -0.001 0.000 1.129 7 L CA -1.030 53.810 54.840 -0.000 0.000 0.803 7 L CB 0.719 42.822 42.059 0.074 0.000 1.161 7 L HN 0.792 nan 8.230 nan 0.000 0.462 8 S N 0.504 116.227 115.700 0.038 0.000 2.608 8 S HA 0.221 4.693 4.470 0.004 0.000 0.261 8 S C -1.962 172.696 174.600 0.096 0.000 1.314 8 S CA -1.015 57.212 58.200 0.045 0.000 0.992 8 S CB 0.773 64.000 63.200 0.045 0.000 0.935 8 S HN 0.399 nan 8.310 nan 0.000 0.564 9 P HA -0.083 nan 4.420 nan 0.000 0.217 9 P C 1.647 179.041 177.300 0.156 0.000 1.150 9 P CA 1.183 64.372 63.100 0.149 0.000 0.832 9 P CB 0.013 31.776 31.700 0.105 0.000 0.787 10 Q N -0.840 119.024 119.800 0.106 0.000 2.083 10 Q HA -0.086 4.257 4.340 0.004 0.000 0.198 10 Q C 2.048 178.103 176.000 0.093 0.000 0.969 10 Q CA 1.451 57.305 55.803 0.086 0.000 0.838 10 Q CB -0.494 28.279 28.738 0.060 0.000 0.900 10 Q HN 0.074 nan 8.270 nan 0.000 0.436 11 A N 0.058 122.941 122.820 0.105 0.000 1.969 11 A HA -0.170 4.152 4.320 0.004 0.000 0.218 11 A C 1.750 179.438 177.584 0.174 0.000 1.169 11 A CA 0.929 53.032 52.037 0.110 0.000 0.635 11 A CB -0.702 18.356 19.000 0.097 0.000 0.810 11 A HN 0.543 nan 8.150 nan 0.000 0.445 12 F N 0.897 120.868 119.950 0.034 0.000 2.146 12 F HA -0.085 4.444 4.527 0.004 0.000 0.298 12 F C 2.136 177.970 175.800 0.056 0.000 1.096 12 F CA 1.652 59.678 58.000 0.043 0.000 1.275 12 F CB -0.546 38.479 39.000 0.041 0.000 1.008 12 F HN 0.479 nan 8.300 nan 0.000 0.480 13 E N 0.158 120.361 120.200 0.005 0.000 2.097 13 E HA -0.284 4.068 4.350 0.004 0.000 0.196 13 E C 2.056 178.621 176.600 -0.058 0.000 1.000 13 E CA 1.925 58.281 56.400 -0.074 0.000 0.804 13 E CB -0.270 29.439 29.700 0.015 0.000 0.740 13 E HN 0.589 nan 8.360 nan 0.000 0.454 14 E N -0.068 120.130 120.200 -0.004 0.000 2.085 14 E HA -0.213 4.139 4.350 0.004 0.000 0.194 14 E C 2.016 178.607 176.600 -0.016 0.000 0.994 14 E CA 1.082 57.483 56.400 0.000 0.000 0.801 14 E CB -0.165 29.547 29.700 0.020 0.000 0.743 14 E HN 0.417 nan 8.360 nan 0.000 0.453 15 A N 0.802 123.614 122.820 -0.013 0.000 1.898 15 A HA -0.145 4.177 4.320 0.004 0.000 0.216 15 A C 2.152 179.705 177.584 -0.052 0.000 1.181 15 A CA 0.987 53.022 52.037 -0.003 0.000 0.620 15 A CB -0.536 18.508 19.000 0.073 0.000 0.819 15 A HN 0.130 nan 8.150 nan 0.000 0.442 16 L N -1.061 120.063 121.223 -0.166 0.000 2.027 16 L HA -0.170 4.172 4.340 0.004 0.000 0.206 16 L C 2.843 179.751 176.870 0.063 0.000 1.074 16 L CA 1.419 56.190 54.840 -0.116 0.000 0.745 16 L CB -0.465 41.434 42.059 -0.268 0.000 0.898 16 L HN 0.335 nan 8.230 nan 0.000 0.433 17 R N -0.060 120.465 120.500 0.042 0.000 2.120 17 R HA -0.125 4.218 4.340 0.004 0.000 0.234 17 R C 2.329 178.560 176.300 -0.115 0.000 1.123 17 R CA 1.149 57.285 56.100 0.059 0.000 0.975 17 R CB -0.473 29.852 30.300 0.041 0.000 0.866 17 R HN 0.351 nan 8.270 nan 0.000 0.446 18 A N 1.318 124.088 122.820 -0.083 0.000 2.070 18 A HA -0.134 4.188 4.320 0.004 0.000 0.220 18 A C 1.738 179.220 177.584 -0.171 0.000 1.159 18 A CA 1.143 53.106 52.037 -0.124 0.000 0.656 18 A CB -0.144 18.817 19.000 -0.066 0.000 0.800 18 A HN 0.041 nan 8.150 nan 0.000 0.453 19 K N -0.323 120.025 120.400 -0.087 0.000 2.362 19 K HA -0.063 4.259 4.320 0.004 0.000 0.200 19 K C 1.909 178.387 176.600 -0.204 0.000 1.046 19 K CA 0.840 57.142 56.287 0.026 0.000 0.952 19 K CB -0.695 31.931 32.500 0.212 0.000 0.753 19 K HN 0.491 nan 8.250 nan 0.000 0.466 20 G N 1.650 109.966 108.800 -0.807 0.000 2.516 20 G HA2 -0.237 3.725 3.960 0.004 0.000 0.221 20 G HA3 -0.237 3.725 3.960 0.004 0.000 0.221 20 G C 0.926 175.602 174.900 -0.374 0.000 1.107 20 G CA 0.633 45.022 45.100 -1.185 0.000 0.747 20 G HN 0.252 nan 8.290 nan 0.000 0.567 21 D N 0.109 120.289 120.400 -0.367 0.000 2.263 21 D HA -0.045 4.597 4.640 0.004 0.000 0.208 21 D C 1.221 177.345 176.300 -0.293 0.000 0.971 21 D CA 0.559 54.329 54.000 -0.382 0.000 0.867 21 D CB -0.184 40.226 40.800 -0.650 0.000 0.929 21 D HN 0.425 nan 8.370 nan 0.000 0.492 22 F N -0.733 119.263 119.950 0.076 0.000 2.641 22 F HA 0.151 4.680 4.527 0.003 0.000 0.302 22 F C 0.562 176.558 175.800 0.328 0.000 1.098 22 F CA -0.917 57.152 58.000 0.115 0.000 1.318 22 F CB -0.638 38.356 39.000 -0.011 0.000 1.035 22 F HN -0.181 nan 8.300 nan 0.000 0.551 23 Y N 1.749 122.254 120.300 0.342 0.000 2.511 23 Y HA -0.042 4.511 4.550 0.004 0.000 0.347 23 Y C 2.340 178.507 175.900 0.444 0.000 1.257 23 Y CA -0.530 57.774 58.100 0.340 0.000 1.469 23 Y CB 0.438 39.030 38.460 0.219 0.000 1.353 23 Y HN 0.228 nan 8.280 nan 0.000 0.617 24 H N 3.604 122.489 119.070 -0.310 0.000 2.546 24 H HA -0.102 4.456 4.556 0.004 0.000 0.277 24 H C 1.673 176.732 175.328 -0.449 0.000 1.004 24 H CA 1.470 57.371 56.048 -0.245 0.000 1.231 24 H CB -1.303 28.241 29.762 -0.362 0.000 1.382 24 H HN 0.762 nan 8.280 nan 0.000 0.580 25 I N -1.386 118.825 120.570 -0.598 0.000 3.010 25 I HA -0.154 4.018 4.170 0.004 0.000 0.271 25 I C 0.869 176.767 176.117 -0.365 0.000 1.293 25 I CA 1.180 62.043 61.300 -0.728 0.000 1.452 25 I CB -0.502 37.189 38.000 -0.515 0.000 1.082 25 I HN 0.069 nan 8.210 nan 0.000 0.484 26 H N -0.133 119.005 119.070 0.113 0.000 2.549 26 H HA 0.242 4.800 4.556 0.003 0.000 0.279 26 H C 0.129 175.568 175.328 0.185 0.000 1.018 26 H CA -0.086 56.090 56.048 0.214 0.000 1.175 26 H CB -0.296 29.661 29.762 0.326 0.000 1.485 26 H HN 0.406 nan 8.280 nan 0.000 0.543 27 H N 2.239 121.227 119.070 -0.138 0.000 2.646 27 H HA 0.055 4.614 4.556 0.004 0.000 0.325 27 H C -1.718 173.541 175.328 -0.116 0.000 1.075 27 H CA -1.859 53.892 56.048 -0.495 0.000 1.421 27 H CB 1.879 31.102 29.762 -0.898 0.000 1.461 27 H HN -0.018 nan 8.280 nan 0.000 0.525 28 P HA -0.199 nan 4.420 nan 0.000 0.217 28 P C 1.060 178.455 177.300 0.158 0.000 1.148 28 P CA 1.313 64.422 63.100 0.016 0.000 0.834 28 P CB -0.147 31.512 31.700 -0.067 0.000 0.783 29 Y N -1.543 118.927 120.300 0.283 0.000 2.263 29 Y HA -0.213 4.340 4.550 0.004 0.000 0.292 29 Y C 2.699 178.623 175.900 0.040 0.000 1.130 29 Y CA 1.488 59.676 58.100 0.147 0.000 1.179 29 Y CB -0.417 38.108 38.460 0.108 0.000 0.998 29 Y HN 0.066 nan 8.280 nan 0.000 0.532 30 H N -0.250 118.921 119.070 0.169 0.000 2.395 30 H HA -0.118 4.440 4.556 0.003 0.000 0.299 30 H C 2.163 177.532 175.328 0.068 0.000 1.070 30 H CA 1.888 57.960 56.048 0.040 0.000 1.356 30 H CB -0.008 29.699 29.762 -0.092 0.000 1.401 30 H HN 0.401 nan 8.280 nan 0.000 0.524 31 I N 0.585 121.251 120.570 0.160 0.000 2.179 31 I HA -0.246 3.926 4.170 0.004 0.000 0.242 31 I C 2.886 179.011 176.117 0.013 0.000 1.088 31 I CA 1.084 62.443 61.300 0.098 0.000 1.357 31 I CB -0.302 37.752 38.000 0.090 0.000 1.051 31 I HN 0.211 nan 8.210 nan 0.000 0.409 32 A N 0.245 123.036 122.820 -0.049 0.000 1.978 32 A HA -0.228 4.094 4.320 0.004 0.000 0.220 32 A C 2.341 179.824 177.584 -0.170 0.000 1.170 32 A CA 1.623 53.586 52.037 -0.123 0.000 0.636 32 A CB -0.551 18.342 19.000 -0.178 0.000 0.810 32 A HN 0.371 nan 8.150 nan 0.000 0.448 33 M N -1.776 117.679 119.600 -0.240 0.000 2.156 33 M HA -0.107 4.375 4.480 0.004 0.000 0.264 33 M C 1.613 177.731 176.300 -0.303 0.000 1.067 33 M CA 1.406 56.504 55.300 -0.337 0.000 1.131 33 M CB -0.373 31.853 32.600 -0.622 0.000 1.368 33 M HN 0.534 nan 8.290 nan 0.000 0.416 34 H N -0.744 118.197 119.070 -0.215 0.000 2.539 34 H HA 0.095 4.652 4.556 0.003 0.000 0.267 34 H C 1.148 176.435 175.328 -0.068 0.000 0.982 34 H CA 0.369 56.346 56.048 -0.119 0.000 1.146 34 H CB -0.070 29.617 29.762 -0.126 0.000 1.382 34 H HN 0.245 nan 8.280 nan 0.000 0.577 35 N N -0.508 118.152 118.700 -0.066 0.000 2.322 35 N HA 0.059 4.801 4.740 0.004 0.000 0.181 35 N C 1.309 176.542 175.510 -0.461 0.000 1.088 35 N CA 0.855 53.822 53.050 -0.138 0.000 0.885 35 N CB 0.868 39.297 38.487 -0.098 0.000 1.013 35 N HN 0.457 nan 8.380 nan 0.000 0.472 36 G N 0.680 109.097 108.800 -0.639 0.000 2.159 36 G HA2 -0.306 3.656 3.960 0.004 0.000 0.256 36 G HA3 -0.306 3.656 3.960 0.004 0.000 0.256 36 G C 0.784 175.463 174.900 -0.368 0.000 0.977 36 G CA 0.468 44.937 45.100 -1.052 0.000 0.652 36 G HN 0.351 nan 8.290 nan 0.000 0.531 37 N N 0.466 119.052 118.700 -0.190 0.000 2.336 37 N HA 0.481 5.223 4.740 0.004 0.000 0.189 37 N C 1.154 176.628 175.510 -0.060 0.000 1.113 37 N CA 0.859 53.847 53.050 -0.103 0.000 0.858 37 N CB 0.284 38.711 38.487 -0.100 0.000 0.970 37 N HN 0.841 nan 8.380 nan 0.000 0.471 38 A N 0.270 123.069 122.820 -0.035 0.000 2.354 38 A HA 0.416 4.739 4.320 0.004 0.000 0.269 38 A C 0.851 178.419 177.584 -0.027 0.000 1.109 38 A CA -0.520 51.449 52.037 -0.114 0.000 0.800 38 A CB 0.028 18.884 19.000 -0.239 0.000 1.045 38 A HN 0.301 nan 8.150 nan 0.000 0.489 39 T N -0.542 113.974 114.554 -0.064 0.000 2.788 39 T HA 0.233 4.585 4.350 0.004 0.000 0.287 39 T C 1.145 175.813 174.700 -0.054 0.000 1.007 39 T CA 0.033 62.117 62.100 -0.028 0.000 1.005 39 T CB 0.561 69.402 68.868 -0.044 0.000 1.012 39 T HN 0.708 nan 8.240 nan 0.000 0.530 40 R N -0.092 120.359 120.500 -0.082 0.000 2.148 40 R HA -0.062 4.280 4.340 0.004 0.000 0.227 40 R C 2.306 178.477 176.300 -0.216 0.000 1.103 40 R CA 1.331 57.303 56.100 -0.214 0.000 0.983 40 R CB -0.210 29.657 30.300 -0.722 0.000 0.874 40 R HN 0.904 nan 8.270 nan 0.000 0.451 41 E N 0.284 120.377 120.200 -0.178 0.000 2.106 41 E HA -0.229 4.123 4.350 0.004 0.000 0.192 41 E C 1.760 178.224 176.600 -0.227 0.000 0.984 41 E CA 1.182 57.474 56.400 -0.180 0.000 0.806 41 E CB 0.136 29.786 29.700 -0.084 0.000 0.750 41 E HN 0.440 nan 8.360 nan 0.000 0.458 42 Q N 0.108 119.840 119.800 -0.113 0.000 2.167 42 Q HA -0.084 4.259 4.340 0.004 0.000 0.202 42 Q C 2.135 178.145 176.000 0.016 0.000 0.970 42 Q CA 1.179 56.972 55.803 -0.015 0.000 0.855 42 Q CB 0.097 28.767 28.738 -0.113 0.000 0.911 42 Q HN 0.358 nan 8.270 nan 0.000 0.438 43 I N 0.020 120.556 120.570 -0.055 0.000 2.333 43 I HA -0.252 3.920 4.170 0.004 0.000 0.246 43 I C 2.132 178.298 176.117 0.082 0.000 1.106 43 I CA 1.024 62.326 61.300 0.003 0.000 1.411 43 I CB -0.070 37.890 38.000 -0.067 0.000 1.082 43 I HN 0.246 nan 8.210 nan 0.000 0.420 44 Q N 0.409 120.190 119.800 -0.032 0.000 2.123 44 Q HA -0.102 4.240 4.340 0.004 0.000 0.199 44 Q C 2.345 178.254 176.000 -0.151 0.000 0.966 44 Q CA 1.447 57.203 55.803 -0.078 0.000 0.845 44 Q CB -0.392 28.247 28.738 -0.164 0.000 0.907 44 Q HN 0.607 nan 8.270 nan 0.000 0.439 45 G N 0.491 109.078 108.800 -0.355 0.000 2.440 45 G HA2 -0.291 3.672 3.960 0.004 0.000 0.218 45 G HA3 -0.291 3.672 3.960 0.004 0.000 0.218 45 G C 0.992 175.875 174.900 -0.028 0.000 1.154 45 G CA 0.742 45.518 45.100 -0.540 0.000 0.767 45 G HN 0.472 nan 8.290 nan 0.000 0.552 46 W N 1.013 122.284 121.300 -0.048 0.000 2.355 46 W HA -0.110 4.553 4.660 0.004 0.000 0.309 46 W C 2.536 179.120 176.519 0.109 0.000 1.206 46 W CA 1.969 59.351 57.345 0.062 0.000 1.284 46 W CB -0.386 29.152 29.460 0.131 0.000 1.145 46 W HN 0.041 nan 8.180 nan 0.000 0.502 47 V N 1.278 121.301 119.914 0.181 0.000 2.343 47 V HA -0.287 3.835 4.120 0.004 0.000 0.247 47 V C 2.455 178.562 176.094 0.021 0.000 1.051 47 V CA 2.127 64.469 62.300 0.070 0.000 1.036 47 V CB -1.771 30.146 31.823 0.157 0.000 0.654 47 V HN 0.338 nan 8.190 nan 0.000 0.451 48 A N 0.046 122.867 122.820 0.002 0.000 1.930 48 A HA -0.186 4.136 4.320 0.004 0.000 0.217 48 A C 2.133 179.768 177.584 0.085 0.000 1.175 48 A CA 1.819 53.884 52.037 0.047 0.000 0.627 48 A CB -0.538 18.474 19.000 0.020 0.000 0.815 48 A HN 0.598 nan 8.150 nan 0.000 0.443 49 N N -0.855 117.838 118.700 -0.011 0.000 2.207 49 N HA -0.071 4.671 4.740 0.004 0.000 0.182 49 N C 1.823 177.251 175.510 -0.137 0.000 1.020 49 N CA 0.560 53.578 53.050 -0.054 0.000 0.858 49 N CB -0.239 38.205 38.487 -0.072 0.000 0.991 49 N HN 0.206 nan 8.380 nan 0.000 0.427 50 R N 0.815 121.095 120.500 -0.367 0.000 2.120 50 R HA -0.052 4.291 4.340 0.004 0.000 0.234 50 R C 1.866 177.892 176.300 -0.456 0.000 1.123 50 R CA 0.446 56.229 56.100 -0.528 0.000 0.975 50 R CB -0.999 28.703 30.300 -0.996 0.000 0.866 50 R HN 0.246 nan 8.270 nan 0.000 0.446 51 F N 0.346 120.052 119.950 -0.406 0.000 2.202 51 F HA -0.281 4.248 4.527 0.003 0.000 0.301 51 F C 2.096 177.784 175.800 -0.188 0.000 1.082 51 F CA 1.284 59.096 58.000 -0.313 0.000 1.313 51 F CB -0.485 38.479 39.000 -0.060 0.000 1.024 51 F HN 0.048 nan 8.300 nan 0.000 0.495 52 Y N -0.747 119.429 120.300 -0.206 0.000 2.181 52 Y HA -0.284 4.268 4.550 0.004 0.000 0.288 52 Y C 2.382 178.131 175.900 -0.250 0.000 1.146 52 Y CA 2.084 60.053 58.100 -0.218 0.000 1.164 52 Y CB -1.106 37.294 38.460 -0.100 0.000 0.982 52 Y HN 0.237 nan 8.280 nan 0.000 0.515 53 Y N 1.001 121.126 120.300 -0.291 0.000 2.097 53 Y HA -0.317 4.236 4.550 0.004 0.000 0.282 53 Y C 2.376 177.996 175.900 -0.466 0.000 1.152 53 Y CA 2.350 60.256 58.100 -0.324 0.000 1.136 53 Y CB -0.474 37.837 38.460 -0.249 0.000 0.975 53 Y HN 0.182 nan 8.280 nan 0.000 0.498 54 Q N -0.708 118.769 119.800 -0.537 0.000 2.170 54 Q HA -0.143 4.199 4.340 0.004 0.000 0.203 54 Q C 2.186 177.763 176.000 -0.705 0.000 0.976 54 Q CA 2.021 57.418 55.803 -0.677 0.000 0.858 54 Q CB -1.087 27.162 28.738 -0.814 0.000 0.907 54 Q HN 0.695 nan 8.270 nan 0.000 0.433 55 T N -2.934 111.152 114.554 -0.781 0.000 3.085 55 T HA 0.028 4.380 4.350 0.004 0.000 0.263 55 T C 1.681 176.053 174.700 -0.548 0.000 1.127 55 T CA 1.097 62.805 62.100 -0.652 0.000 1.103 55 T CB -0.040 68.418 68.868 -0.685 0.000 0.921 55 T HN 0.067 nan 8.240 nan 0.000 0.510 56 T N 1.648 115.824 114.554 -0.630 0.000 3.031 56 T HA 0.326 4.678 4.350 0.004 0.000 0.254 56 T C 1.826 176.234 174.700 -0.486 0.000 1.060 56 T CA 0.157 61.932 62.100 -0.541 0.000 1.135 56 T CB -0.240 68.282 68.868 -0.578 0.000 0.896 56 T HN 0.350 nan 8.240 nan 0.000 0.472 57 I N 2.156 122.359 120.570 -0.612 0.000 2.145 57 I HA -0.179 3.994 4.170 0.004 0.000 0.244 57 I C -0.620 175.262 176.117 -0.392 0.000 1.075 57 I CA 1.511 62.462 61.300 -0.582 0.000 1.332 57 I CB -1.385 36.121 38.000 -0.824 0.000 1.033 57 I HN 0.195 nan 8.210 nan 0.000 0.410 58 P HA -0.136 nan 4.420 nan 0.000 0.218 58 P C 1.960 179.187 177.300 -0.122 0.000 1.149 58 P CA 1.513 64.521 63.100 -0.152 0.000 0.817 58 P CB -0.089 31.547 31.700 -0.108 0.000 0.785 59 L N -0.423 120.697 121.223 -0.172 0.000 2.056 59 L HA -0.125 4.217 4.340 0.004 0.000 0.207 59 L C 2.761 179.554 176.870 -0.129 0.000 1.078 59 L CA 1.417 56.176 54.840 -0.135 0.000 0.749 59 L CB -0.992 40.974 42.059 -0.155 0.000 0.901 59 L HN -0.031 nan 8.230 nan 0.000 0.433 60 K N 0.536 120.820 120.400 -0.193 0.000 2.057 60 K HA -0.209 4.114 4.320 0.004 0.000 0.207 60 K C 1.552 178.100 176.600 -0.087 0.000 1.049 60 K CA 1.803 57.959 56.287 -0.218 0.000 0.931 60 K CB -0.196 32.043 32.500 -0.435 0.000 0.714 60 K HN 0.280 nan 8.250 nan 0.000 0.440 61 D N 0.296 120.699 120.400 0.005 0.000 2.178 61 D HA -0.094 4.549 4.640 0.004 0.000 0.202 61 D C 1.722 178.125 176.300 0.172 0.000 0.974 61 D CA 1.199 55.341 54.000 0.236 0.000 0.841 61 D CB -0.002 40.939 40.800 0.234 0.000 0.953 61 D HN 0.328 nan 8.370 nan 0.000 0.478 62 A N 1.081 123.934 122.820 0.055 0.000 1.929 62 A HA 0.033 4.355 4.320 0.004 0.000 0.216 62 A C 2.323 179.895 177.584 -0.019 0.000 1.176 62 A CA 1.746 53.796 52.037 0.022 0.000 0.628 62 A CB -0.516 18.481 19.000 -0.006 0.000 0.816 62 A HN 0.212 nan 8.150 nan 0.000 0.444 63 A N 0.248 123.043 122.820 -0.042 0.000 1.908 63 A HA -0.131 4.191 4.320 0.004 0.000 0.218 63 A C 2.102 179.633 177.584 -0.088 0.000 1.181 63 A CA 1.598 53.596 52.037 -0.065 0.000 0.627 63 A CB -0.639 18.315 19.000 -0.076 0.000 0.818 63 A HN 0.506 nan 8.150 nan 0.000 0.445 64 I N -0.805 119.703 120.570 -0.104 0.000 2.163 64 I HA -0.335 3.837 4.170 0.004 0.000 0.243 64 I C 2.752 178.727 176.117 -0.237 0.000 1.085 64 I CA 1.790 62.972 61.300 -0.196 0.000 1.347 64 I CB -0.374 37.417 38.000 -0.349 0.000 1.044 64 I HN 0.359 nan 8.210 nan 0.000 0.408 65 M N 0.283 119.774 119.600 -0.182 0.000 2.108 65 M HA -0.195 4.287 4.480 0.004 0.000 0.261 65 M C 2.499 178.705 176.300 -0.156 0.000 1.066 65 M CA 1.966 57.164 55.300 -0.170 0.000 1.107 65 M CB -0.554 32.019 32.600 -0.045 0.000 1.356 65 M HN 0.307 nan 8.290 nan 0.000 0.406 66 A N 0.313 123.069 122.820 -0.106 0.000 2.076 66 A HA -0.131 4.191 4.320 0.004 0.000 0.220 66 A C 1.609 179.136 177.584 -0.095 0.000 1.160 66 A CA 1.571 53.556 52.037 -0.087 0.000 0.653 66 A CB -0.559 18.403 19.000 -0.064 0.000 0.801 66 A HN 0.484 nan 8.150 nan 0.000 0.455 67 N N -1.625 117.009 118.700 -0.110 0.000 2.230 67 N HA 0.086 4.828 4.740 0.004 0.000 0.202 67 N C -0.547 174.900 175.510 -0.105 0.000 1.119 67 N CA 0.167 53.176 53.050 -0.069 0.000 0.851 67 N CB 0.244 38.711 38.487 -0.033 0.000 0.990 67 N HN 0.368 nan 8.380 nan 0.000 0.497 68 C N 2.302 121.422 119.300 -0.300 0.000 2.362 68 C HA 0.466 4.928 4.460 0.004 0.000 0.309 68 C C -1.794 172.910 174.990 -0.477 0.000 1.110 68 C CA -1.746 56.857 59.018 -0.691 0.000 1.485 68 C CB 0.266 27.402 27.740 -1.006 0.000 1.949 68 C HN 0.130 nan 8.230 nan 0.000 0.419 69 P HA 0.096 nan 4.420 nan 0.000 0.249 69 P C -0.348 176.842 177.300 -0.182 0.000 1.241 69 P CA 0.783 63.774 63.100 -0.181 0.000 0.781 69 P CB -0.214 31.442 31.700 -0.075 0.000 1.088 70 D N -0.241 119.976 120.400 -0.304 0.000 2.396 70 D HA 0.383 5.026 4.640 0.004 0.000 0.225 70 D C 1.331 177.514 176.300 -0.195 0.000 1.121 70 D CA -0.453 53.420 54.000 -0.212 0.000 0.853 70 D CB 0.858 41.518 40.800 -0.233 0.000 1.043 70 D HN -0.143 nan 8.370 nan 0.000 0.500 71 A N 3.675 126.428 122.820 -0.110 0.000 1.948 71 A HA -0.253 4.069 4.320 0.004 0.000 0.220 71 A C 1.921 179.472 177.584 -0.055 0.000 1.177 71 A CA 1.461 53.450 52.037 -0.080 0.000 0.636 71 A CB -0.459 18.512 19.000 -0.049 0.000 0.815 71 A HN 0.579 nan 8.150 nan 0.000 0.449 72 Q N -0.479 119.299 119.800 -0.037 0.000 2.172 72 Q HA -0.069 4.273 4.340 0.004 0.000 0.200 72 Q C 2.001 178.013 176.000 0.020 0.000 0.964 72 Q CA 2.217 58.019 55.803 -0.002 0.000 0.855 72 Q CB -0.866 27.882 28.738 0.016 0.000 0.918 72 Q HN 0.597 nan 8.270 nan 0.000 0.444 73 T N 0.258 114.800 114.554 -0.020 0.000 2.777 73 T HA -0.081 4.271 4.350 0.004 0.000 0.266 73 T C 1.654 176.387 174.700 0.055 0.000 1.040 73 T CA 1.246 63.359 62.100 0.022 0.000 1.141 73 T CB -0.105 68.597 68.868 -0.276 0.000 0.868 73 T HN 0.318 nan 8.240 nan 0.000 0.444 74 R N 0.719 121.181 120.500 -0.062 0.000 2.120 74 R HA 0.040 4.382 4.340 0.004 0.000 0.234 74 R C 2.690 179.031 176.300 0.069 0.000 1.123 74 R CA 0.980 57.078 56.100 -0.004 0.000 0.975 74 R CB -0.177 30.077 30.300 -0.076 0.000 0.866 74 R HN 0.347 nan 8.270 nan 0.000 0.446 75 R N 0.670 121.195 120.500 0.041 0.000 2.096 75 R HA -0.099 4.243 4.340 0.004 0.000 0.235 75 R C 2.072 178.405 176.300 0.056 0.000 1.127 75 R CA 1.353 57.474 56.100 0.035 0.000 0.968 75 R CB 0.016 30.323 30.300 0.013 0.000 0.861 75 R HN 0.187 nan 8.270 nan 0.000 0.440 76 K N -0.601 119.862 120.400 0.105 0.000 2.076 76 K HA -0.117 4.205 4.320 0.004 0.000 0.204 76 K C 1.844 178.539 176.600 0.158 0.000 1.051 76 K CA 0.788 57.141 56.287 0.109 0.000 0.949 76 K CB -0.120 32.438 32.500 0.096 0.000 0.726 76 K HN 0.285 nan 8.250 nan 0.000 0.443 77 W N 1.374 122.719 121.300 0.075 0.000 2.374 77 W HA -0.158 4.504 4.660 0.004 0.000 0.288 77 W C 1.818 178.347 176.519 0.017 0.000 1.218 77 W CA 1.054 58.433 57.345 0.056 0.000 1.245 77 W CB -0.029 29.434 29.460 0.006 0.000 1.126 77 W HN -0.098 nan 8.180 nan 0.000 0.545 78 V N 1.076 121.067 119.914 0.129 0.000 2.720 78 V HA -0.286 3.836 4.120 0.004 0.000 0.256 78 V C 2.237 178.313 176.094 -0.029 0.000 1.082 78 V CA 2.379 64.709 62.300 0.050 0.000 1.101 78 V CB -0.367 31.481 31.823 0.041 0.000 0.693 78 V HN 0.133 nan 8.190 nan 0.000 0.479 79 Q N 0.392 120.153 119.800 -0.065 0.000 2.291 79 Q HA -0.154 4.188 4.340 0.004 0.000 0.205 79 Q C 2.133 178.035 176.000 -0.162 0.000 0.970 79 Q CA 1.662 57.404 55.803 -0.101 0.000 0.876 79 Q CB -0.261 28.419 28.738 -0.097 0.000 0.935 79 Q HN 0.664 nan 8.270 nan 0.000 0.455 80 R N -0.572 119.789 120.500 -0.231 0.000 2.092 80 R HA -0.031 4.312 4.340 0.004 0.000 0.231 80 R C 2.156 178.385 176.300 -0.117 0.000 1.119 80 R CA 1.519 57.464 56.100 -0.258 0.000 0.970 80 R CB -0.303 29.761 30.300 -0.394 0.000 0.864 80 R HN 0.325 nan 8.270 nan 0.000 0.440 81 I N 0.835 121.378 120.570 -0.045 0.000 2.286 81 I HA -0.239 3.933 4.170 0.004 0.000 0.245 81 I C 2.082 178.193 176.117 -0.010 0.000 1.104 81 I CA 1.140 62.453 61.300 0.022 0.000 1.397 81 I CB -0.207 37.807 38.000 0.024 0.000 1.072 81 I HN 0.105 nan 8.210 nan 0.000 0.417 82 L N 0.219 121.415 121.223 -0.045 0.000 2.083 82 L HA -0.234 4.109 4.340 0.004 0.000 0.209 82 L C 2.046 178.866 176.870 -0.082 0.000 1.083 82 L CA 1.135 55.946 54.840 -0.049 0.000 0.752 82 L CB -0.774 41.255 42.059 -0.050 0.000 0.899 82 L HN 0.243 nan 8.230 nan 0.000 0.433 83 D N -0.998 119.303 120.400 -0.166 0.000 2.144 83 D HA -0.164 4.479 4.640 0.004 0.000 0.199 83 D C 2.208 178.353 176.300 -0.258 0.000 0.984 83 D CA 1.224 55.070 54.000 -0.257 0.000 0.834 83 D CB -0.073 40.460 40.800 -0.445 0.000 0.955 83 D HN 0.380 nan 8.370 nan 0.000 0.465 84 H N -0.081 118.966 119.070 -0.038 0.000 2.399 84 H HA 0.038 4.596 4.556 0.004 0.000 0.300 84 H C 1.191 176.511 175.328 -0.013 0.000 1.048 84 H CA 0.872 56.903 56.048 -0.029 0.000 1.370 84 H CB 0.124 29.843 29.762 -0.072 0.000 1.428 84 H HN 0.097 nan 8.280 nan 0.000 0.534 85 D N 0.060 120.514 120.400 0.091 0.000 2.323 85 D HA 0.132 4.775 4.640 0.004 0.000 0.209 85 D C 1.155 177.478 176.300 0.039 0.000 0.973 85 D CA 0.929 54.962 54.000 0.055 0.000 0.874 85 D CB 0.352 41.171 40.800 0.032 0.000 0.930 85 D HN 0.496 nan 8.370 nan 0.000 0.521 86 G N -0.101 108.711 108.800 0.020 0.000 2.829 86 G HA2 -0.018 3.944 3.960 0.004 0.000 0.628 86 G HA3 -0.018 3.944 3.960 0.004 0.000 0.628 86 G C 0.055 174.957 174.900 0.003 0.000 1.412 86 G CA -0.405 44.701 45.100 0.009 0.000 0.864 86 G HN 0.414 nan 8.290 nan 0.000 0.544 92 G N -0.421 108.395 108.800 0.026 0.000 2.663 92 G HA2 0.210 4.172 3.960 0.004 0.000 0.686 92 G HA3 0.210 4.172 3.960 0.004 0.000 0.686 92 G C 0.761 175.722 174.900 0.101 0.000 1.288 92 G CA 0.258 45.383 45.100 0.042 0.000 0.836 92 G HN 0.535 nan 8.290 nan 0.000 0.584 93 G N -0.855 108.034 108.800 0.149 0.000 2.464 93 G HA2 0.189 4.152 3.960 0.004 0.000 0.217 93 G HA3 0.189 4.152 3.960 0.004 0.000 0.217 93 G C 1.865 177.019 174.900 0.424 0.000 1.138 93 G CA 1.321 46.599 45.100 0.297 0.000 0.793 93 G HN 0.772 nan 8.290 nan 0.000 0.539 94 I N 0.526 121.272 120.570 0.293 0.000 2.179 94 I HA -0.145 4.028 4.170 0.004 0.000 0.242 94 I C 2.665 179.031 176.117 0.416 0.000 1.088 94 I CA 1.554 63.036 61.300 0.304 0.000 1.357 94 I CB -0.047 38.040 38.000 0.144 0.000 1.051 94 I HN 0.217 nan 8.210 nan 0.000 0.409 95 E N 1.515 121.881 120.200 0.276 0.000 2.077 95 E HA -0.225 4.128 4.350 0.004 0.000 0.193 95 E C 2.105 178.846 176.600 0.234 0.000 0.989 95 E CA 1.705 58.237 56.400 0.221 0.000 0.800 95 E CB -0.192 29.589 29.700 0.136 0.000 0.746 95 E HN 0.407 nan 8.360 nan 0.000 0.452 96 A N -0.166 122.802 122.820 0.247 0.000 1.948 96 A HA -0.177 4.145 4.320 0.004 0.000 0.220 96 A C 1.983 179.787 177.584 0.366 0.000 1.177 96 A CA 1.599 53.776 52.037 0.233 0.000 0.636 96 A CB -1.223 17.859 19.000 0.137 0.000 0.815 96 A HN 0.558 nan 8.150 nan 0.000 0.449 97 W N -0.325 121.193 121.300 0.363 0.000 2.467 97 W HA 0.103 4.765 4.660 0.003 0.000 0.275 97 W C 1.945 178.512 176.519 0.080 0.000 1.239 97 W CA 0.723 58.250 57.345 0.302 0.000 1.266 97 W CB -0.263 29.463 29.460 0.444 0.000 1.112 97 W HN 0.223 nan 8.180 nan 0.000 0.576 98 L N 0.019 121.399 121.223 0.261 0.000 2.141 98 L HA -0.163 4.179 4.340 0.004 0.000 0.209 98 L C 2.570 179.453 176.870 0.021 0.000 1.094 98 L CA 0.943 55.801 54.840 0.030 0.000 0.763 98 L CB -0.531 41.564 42.059 0.061 0.000 0.908 98 L HN -0.112 nan 8.230 nan 0.000 0.437 99 R N -0.190 120.350 120.500 0.068 0.000 2.092 99 R HA -0.108 4.234 4.340 0.004 0.000 0.231 99 R C 2.123 178.423 176.300 0.000 0.000 1.119 99 R CA 1.005 57.133 56.100 0.046 0.000 0.970 99 R CB -0.866 29.478 30.300 0.072 0.000 0.864 99 R HN 0.262 nan 8.270 nan 0.000 0.440 100 L N 0.902 122.071 121.223 -0.091 0.000 2.141 100 L HA 0.034 4.376 4.340 0.004 0.000 0.209 100 L C 2.098 178.892 176.870 -0.128 0.000 1.094 100 L CA 1.867 56.557 54.840 -0.249 0.000 0.763 100 L CB -0.870 40.670 42.059 -0.865 0.000 0.908 100 L HN 0.194 nan 8.230 nan 0.000 0.437 101 G N -0.928 107.820 108.800 -0.087 0.000 2.459 101 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 101 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 101 G C 1.405 176.287 174.900 -0.031 0.000 1.183 101 G CA 0.843 45.905 45.100 -0.064 0.000 0.776 101 G HN 0.516 nan 8.290 nan 0.000 0.552 102 E N 0.593 120.782 120.200 -0.019 0.000 2.070 102 E HA -0.161 4.191 4.350 0.004 0.000 0.197 102 E C 2.908 179.528 176.600 0.033 0.000 1.004 102 E CA 0.939 57.344 56.400 0.009 0.000 0.805 102 E CB -0.281 29.429 29.700 0.018 0.000 0.744 102 E HN 0.404 nan 8.360 nan 0.000 0.451 103 A N 1.023 123.865 122.820 0.037 0.000 2.076 103 A HA -0.148 4.174 4.320 0.004 0.000 0.220 103 A C 2.282 179.914 177.584 0.080 0.000 1.160 103 A CA 1.645 53.718 52.037 0.060 0.000 0.653 103 A CB -0.456 18.590 19.000 0.076 0.000 0.801 103 A HN 0.255 nan 8.150 nan 0.000 0.455 104 V N -4.907 115.059 119.914 0.088 0.000 3.483 104 V HA 0.600 4.722 4.120 0.004 0.000 0.301 104 V C 1.044 177.246 176.094 0.181 0.000 1.389 104 V CA 0.558 62.983 62.300 0.208 0.000 1.101 104 V CB -0.637 31.288 31.823 0.171 0.000 0.971 104 V HN 1.474 nan 8.190 nan 0.000 0.434 105 G N 0.710 109.565 108.800 0.090 0.000 2.130 105 G HA2 -0.173 3.789 3.960 0.004 0.000 0.216 105 G HA3 -0.173 3.789 3.960 0.004 0.000 0.216 105 G C -0.351 174.539 174.900 -0.017 0.000 0.999 105 G CA 0.195 45.315 45.100 0.032 0.000 0.686 105 G HN 0.563 nan 8.290 nan 0.000 0.515 106 L N 1.563 122.770 121.223 -0.026 0.000 2.346 106 L HA 0.687 5.029 4.340 0.004 0.000 0.276 106 L C 1.042 177.889 176.870 -0.038 0.000 1.006 106 L CA -0.587 54.219 54.840 -0.055 0.000 0.817 106 L CB 1.997 43.998 42.059 -0.096 0.000 1.272 106 L HN 0.365 nan 8.230 nan 0.000 0.421 107 S N 1.764 117.451 115.700 -0.022 0.000 2.617 107 S HA 0.336 4.808 4.470 0.004 0.000 0.269 107 S C 1.000 175.583 174.600 -0.029 0.000 1.292 107 S CA -0.670 57.523 58.200 -0.012 0.000 1.010 107 S CB 1.368 64.573 63.200 0.008 0.000 0.944 107 S HN 0.643 nan 8.310 nan 0.000 0.536 108 R N 0.619 121.105 120.500 -0.024 0.000 2.103 108 R HA -0.162 4.180 4.340 0.004 0.000 0.242 108 R C 1.772 178.062 176.300 -0.017 0.000 1.142 108 R CA 2.061 58.139 56.100 -0.036 0.000 0.960 108 R CB -0.661 29.636 30.300 -0.005 0.000 0.858 108 R HN 0.897 nan 8.270 nan 0.000 0.439 109 D N 0.413 120.820 120.400 0.012 0.000 2.178 109 D HA -0.151 4.491 4.640 0.004 0.000 0.202 109 D C 1.379 177.710 176.300 0.051 0.000 0.974 109 D CA 1.073 55.093 54.000 0.033 0.000 0.841 109 D CB -0.010 40.810 40.800 0.033 0.000 0.953 109 D HN 0.049 nan 8.370 nan 0.000 0.478 110 D N -0.518 119.918 120.400 0.060 0.000 2.117 110 D HA -0.121 4.522 4.640 0.004 0.000 0.197 110 D C 1.924 178.318 176.300 0.157 0.000 0.987 110 D CA 0.636 54.726 54.000 0.150 0.000 0.829 110 D CB -0.033 40.841 40.800 0.124 0.000 0.961 110 D HN 0.245 nan 8.370 nan 0.000 0.460 111 L N 0.109 121.333 121.223 0.001 0.000 2.102 111 L HA 0.037 4.380 4.340 0.004 0.000 0.202 111 L C 2.426 179.326 176.870 0.051 0.000 1.076 111 L CA 0.778 55.545 54.840 -0.121 0.000 0.761 111 L CB -0.526 41.179 42.059 -0.590 0.000 0.921 111 L HN 0.016 nan 8.230 nan 0.000 0.444 112 L N -0.758 120.499 121.223 0.057 0.000 2.131 112 L HA -0.205 4.137 4.340 0.004 0.000 0.210 112 L C 2.552 179.535 176.870 0.189 0.000 1.092 112 L CA 1.387 56.352 54.840 0.208 0.000 0.759 112 L CB -0.637 41.502 42.059 0.135 0.000 0.903 112 L HN 0.438 nan 8.230 nan 0.000 0.435 113 S N -0.933 114.846 115.700 0.133 0.000 2.447 113 S HA -0.184 4.288 4.470 0.004 0.000 0.233 113 S C 0.974 175.647 174.600 0.122 0.000 1.006 113 S CA 0.796 59.058 58.200 0.102 0.000 0.957 113 S CB -0.170 63.063 63.200 0.055 0.000 0.773 113 S HN 0.519 nan 8.310 nan 0.000 0.507 114 E N 0.059 120.369 120.200 0.184 0.000 3.170 114 E HA -0.297 4.055 4.350 0.004 0.000 0.284 114 E C 1.234 177.895 176.600 0.103 0.000 0.967 114 E CA 0.813 57.327 56.400 0.190 0.000 0.919 114 E CB -1.313 28.518 29.700 0.219 0.000 1.469 114 E HN 0.880 nan 8.360 nan 0.000 0.444 115 R N 0.454 120.980 120.500 0.044 0.000 2.148 115 R HA -0.114 4.228 4.340 0.004 0.000 0.227 115 R C 1.346 177.649 176.300 0.006 0.000 1.103 115 R CA 1.569 57.636 56.100 -0.055 0.000 0.983 115 R CB -0.146 30.035 30.300 -0.198 0.000 0.874 115 R HN 0.380 nan 8.270 nan 0.000 0.451 116 H N 0.424 119.622 119.070 0.213 0.000 2.539 116 H HA 0.167 4.725 4.556 0.004 0.000 0.267 116 H C 0.097 175.543 175.328 0.198 0.000 0.982 116 H CA 0.092 56.314 56.048 0.292 0.000 1.146 116 H CB 0.436 30.309 29.762 0.186 0.000 1.382 116 H HN -0.025 nan 8.280 nan 0.000 0.577 117 V N 3.464 123.465 119.914 0.145 0.000 2.450 117 V HA -0.045 4.077 4.120 0.004 0.000 0.281 117 V C 0.810 176.620 176.094 -0.474 0.000 1.019 117 V CA 0.015 62.225 62.300 -0.151 0.000 1.062 117 V CB 0.263 31.906 31.823 -0.301 0.000 0.979 117 V HN 0.162 nan 8.190 nan 0.000 0.477 118 L N 8.703 129.570 121.223 -0.594 0.000 2.456 118 L HA 0.176 4.518 4.340 0.004 0.000 0.272 118 L C -0.821 175.564 176.870 -0.809 0.000 1.189 118 L CA -1.271 53.007 54.840 -0.936 0.000 0.846 118 L CB 0.469 42.104 42.059 -0.707 0.000 1.111 118 L HN 0.439 nan 8.230 nan 0.000 0.475 119 P HA -0.143 nan 4.420 nan 0.000 0.216 119 P C 1.370 178.132 177.300 -0.897 0.000 1.150 119 P CA 1.408 63.988 63.100 -0.867 0.000 0.837 119 P CB 0.107 31.478 31.700 -0.549 0.000 0.786 120 G N -0.016 108.488 108.800 -0.493 0.000 2.422 120 G HA2 -0.184 3.778 3.960 0.004 0.000 0.218 120 G HA3 -0.184 3.778 3.960 0.004 0.000 0.218 120 G C 1.680 176.456 174.900 -0.207 0.000 1.146 120 G CA 0.555 45.515 45.100 -0.233 0.000 0.769 120 G HN 0.178 nan 8.290 nan 0.000 0.547 121 V N 0.453 120.188 119.914 -0.298 0.000 2.307 121 V HA -0.126 3.996 4.120 0.004 0.000 0.245 121 V C 2.762 178.746 176.094 -0.182 0.000 1.045 121 V CA 2.044 64.214 62.300 -0.216 0.000 1.024 121 V CB -0.468 31.208 31.823 -0.245 0.000 0.651 121 V HN 0.377 nan 8.190 nan 0.000 0.449 122 R N -0.550 119.703 120.500 -0.411 0.000 2.083 122 R HA -0.196 4.146 4.340 0.004 0.000 0.237 122 R C 2.266 178.577 176.300 0.018 0.000 1.137 122 R CA 2.125 57.990 56.100 -0.392 0.000 0.951 122 R CB -0.325 29.578 30.300 -0.661 0.000 0.851 122 R HN 0.425 nan 8.270 nan 0.000 0.434 123 F N 0.374 120.341 119.950 0.028 0.000 2.171 123 F HA -0.042 4.487 4.527 0.003 0.000 0.300 123 F C 2.498 178.355 175.800 0.095 0.000 1.090 123 F CA 0.826 58.872 58.000 0.077 0.000 1.293 123 F CB -1.187 37.844 39.000 0.053 0.000 1.013 123 F HN 0.161 nan 8.300 nan 0.000 0.486 124 A N 0.148 123.104 122.820 0.226 0.000 1.873 124 A HA -0.094 4.228 4.320 0.004 0.000 0.215 124 A C 2.437 180.127 177.584 0.176 0.000 1.186 124 A CA 1.933 54.060 52.037 0.149 0.000 0.616 124 A CB -1.213 17.823 19.000 0.061 0.000 0.823 124 A HN 0.153 nan 8.150 nan 0.000 0.442 125 V N 0.810 120.857 119.914 0.222 0.000 2.295 125 V HA -0.246 3.876 4.120 0.004 0.000 0.246 125 V C 2.085 178.350 176.094 0.284 0.000 1.049 125 V CA 2.304 64.781 62.300 0.294 0.000 1.024 125 V CB -0.907 31.143 31.823 0.379 0.000 0.648 125 V HN 0.477 nan 8.190 nan 0.000 0.447 126 D N 0.364 120.949 120.400 0.308 0.000 2.218 126 D HA -0.092 4.551 4.640 0.004 0.000 0.204 126 D C 2.188 178.647 176.300 0.265 0.000 0.976 126 D CA 1.433 55.593 54.000 0.267 0.000 0.853 126 D CB -0.281 40.702 40.800 0.305 0.000 0.939 126 D HN 0.450 nan 8.370 nan 0.000 0.481 127 A N 0.194 123.193 122.820 0.299 0.000 1.933 127 A HA -0.238 4.084 4.320 0.004 0.000 0.218 127 A C 2.125 180.017 177.584 0.514 0.000 1.175 127 A CA 1.007 53.262 52.037 0.362 0.000 0.628 127 A CB -0.852 18.362 19.000 0.357 0.000 0.814 127 A HN 0.245 nan 8.150 nan 0.000 0.444 128 Y N -0.031 120.421 120.300 0.252 0.000 2.145 128 Y HA -0.149 4.404 4.550 0.004 0.000 0.286 128 Y C 2.072 178.125 175.900 0.254 0.000 1.145 128 Y CA 1.385 59.638 58.100 0.254 0.000 1.148 128 Y CB -0.775 37.745 38.460 0.100 0.000 0.981 128 Y HN 0.257 nan 8.280 nan 0.000 0.507 129 L N 1.312 122.631 121.223 0.160 0.000 2.012 129 L HA -0.241 4.101 4.340 0.004 0.000 0.210 129 L C 2.250 179.168 176.870 0.081 0.000 1.073 129 L CA 2.318 57.166 54.840 0.014 0.000 0.748 129 L CB -1.391 40.662 42.059 -0.010 0.000 0.891 129 L HN 0.386 nan 8.230 nan 0.000 0.431 130 N N -1.061 117.735 118.700 0.159 0.000 2.104 130 N HA -0.288 4.455 4.740 0.004 0.000 0.190 130 N C 2.111 177.713 175.510 0.152 0.000 1.024 130 N CA 1.728 54.863 53.050 0.141 0.000 0.853 130 N CB -0.285 38.301 38.487 0.164 0.000 1.008 130 N HN 0.424 nan 8.380 nan 0.000 0.424 131 F N 1.774 121.799 119.950 0.125 0.000 2.102 131 F HA -0.019 4.511 4.527 0.004 0.000 0.298 131 F C 2.472 178.299 175.800 0.044 0.000 1.105 131 F CA 1.575 59.626 58.000 0.085 0.000 1.239 131 F CB -0.726 38.407 39.000 0.223 0.000 0.991 131 F HN 0.094 nan 8.300 nan 0.000 0.474 132 A N 0.502 123.359 122.820 0.062 0.000 1.978 132 A HA -0.193 4.129 4.320 0.004 0.000 0.220 132 A C 2.329 179.827 177.584 -0.143 0.000 1.170 132 A CA 1.694 53.672 52.037 -0.099 0.000 0.636 132 A CB -0.709 18.234 19.000 -0.096 0.000 0.810 132 A HN 0.474 nan 8.150 nan 0.000 0.448 133 R N -1.081 119.363 120.500 -0.093 0.000 2.092 133 R HA -0.020 4.322 4.340 0.004 0.000 0.231 133 R C 2.211 178.443 176.300 -0.113 0.000 1.119 133 R CA 1.487 57.536 56.100 -0.084 0.000 0.970 133 R CB -0.154 30.120 30.300 -0.043 0.000 0.864 133 R HN 0.470 nan 8.270 nan 0.000 0.440 134 R N -0.396 120.011 120.500 -0.155 0.000 2.225 134 R HA 0.240 4.582 4.340 0.004 0.000 0.194 134 R C 0.478 176.634 176.300 -0.240 0.000 0.957 134 R CA 0.126 56.131 56.100 -0.158 0.000 1.042 134 R CB 0.550 30.785 30.300 -0.110 0.000 1.004 134 R HN 0.032 nan 8.270 nan 0.000 0.509 135 A N 1.319 123.880 122.820 -0.432 0.000 2.332 135 A HA 0.252 4.574 4.320 0.004 0.000 0.258 135 A C 0.642 178.035 177.584 -0.318 0.000 1.087 135 A CA -0.625 51.105 52.037 -0.511 0.000 0.802 135 A CB 0.140 18.475 19.000 -1.108 0.000 1.042 135 A HN 0.540 nan 8.150 nan 0.000 0.489 136 C N 2.199 121.344 119.300 -0.258 0.000 2.702 136 C HA 0.113 4.575 4.460 0.004 0.000 0.411 136 C C 1.624 176.449 174.990 -0.274 0.000 1.286 136 C CA -0.147 58.734 59.018 -0.228 0.000 1.979 136 C CB -0.767 26.820 27.740 -0.255 0.000 2.728 136 C HN 1.013 nan 8.230 nan 0.000 0.652 137 W N 2.001 123.137 121.300 -0.274 0.000 2.363 137 W HA -0.098 4.565 4.660 0.004 0.000 0.296 137 W C 1.587 177.876 176.519 -0.384 0.000 1.212 137 W CA 1.383 58.529 57.345 -0.331 0.000 1.260 137 W CB -1.237 28.031 29.460 -0.321 0.000 1.131 137 W HN 0.789 nan 8.180 nan 0.000 0.530 138 Q N 1.219 120.261 119.800 -1.262 0.000 2.061 138 Q HA -0.196 4.147 4.340 0.004 0.000 0.204 138 Q C 2.208 177.800 176.000 -0.680 0.000 0.984 138 Q CA 2.756 57.765 55.803 -1.323 0.000 0.846 138 Q CB -0.635 26.949 28.738 -1.923 0.000 0.902 138 Q HN 0.434 nan 8.270 nan 0.000 0.421 139 E N 0.187 120.082 120.200 -0.509 0.000 2.058 139 E HA -0.218 4.134 4.350 0.004 0.000 0.194 139 E C 2.005 178.649 176.600 0.074 0.000 0.997 139 E CA 1.063 57.385 56.400 -0.131 0.000 0.801 139 E CB -0.239 29.446 29.700 -0.024 0.000 0.746 139 E HN 0.410 nan 8.360 nan 0.000 0.450 140 A N 1.487 124.293 122.820 -0.024 0.000 1.898 140 A HA -0.072 4.250 4.320 0.004 0.000 0.216 140 A C 2.403 180.054 177.584 0.112 0.000 1.181 140 A CA 1.608 53.724 52.037 0.131 0.000 0.620 140 A CB -0.602 18.350 19.000 -0.079 0.000 0.819 140 A HN 0.288 nan 8.150 nan 0.000 0.442 141 A N -0.870 121.889 122.820 -0.102 0.000 1.908 141 A HA -0.203 4.119 4.320 0.004 0.000 0.218 141 A C 2.283 179.935 177.584 0.113 0.000 1.181 141 A CA 1.745 53.670 52.037 -0.187 0.000 0.627 141 A CB -1.342 17.350 19.000 -0.513 0.000 0.818 141 A HN 0.603 nan 8.150 nan 0.000 0.445 142 C N 0.250 119.582 119.300 0.052 0.000 2.422 142 C HA -0.075 4.387 4.460 0.004 0.000 0.279 142 C C 3.248 178.336 174.990 0.163 0.000 1.305 142 C CA 1.315 60.397 59.018 0.107 0.000 1.757 142 C CB -1.328 26.458 27.740 0.078 0.000 1.962 142 C HN 0.801 nan 8.230 nan 0.000 0.499 143 S N 1.453 117.291 115.700 0.231 0.000 2.500 143 S HA -0.120 4.353 4.470 0.004 0.000 0.239 143 S C 1.620 176.358 174.600 0.231 0.000 0.989 143 S CA 1.423 59.769 58.200 0.243 0.000 0.951 143 S CB -0.645 62.776 63.200 0.368 0.000 0.759 143 S HN 0.778 nan 8.310 nan 0.000 0.523 144 S N 2.078 117.947 115.700 0.283 0.000 2.561 144 S HA 0.040 4.512 4.470 0.004 0.000 0.225 144 S C 1.655 176.310 174.600 0.093 0.000 0.977 144 S CA 0.478 58.832 58.200 0.257 0.000 0.926 144 S CB -0.830 62.575 63.200 0.342 0.000 0.769 144 S HN 0.695 nan 8.310 nan 0.000 0.533 145 L N 1.591 122.829 121.223 0.026 0.000 2.465 145 L HA 0.157 4.499 4.340 0.004 0.000 0.224 145 L C 2.110 178.751 176.870 -0.383 0.000 1.145 145 L CA 1.465 56.241 54.840 -0.107 0.000 0.834 145 L CB -2.113 39.905 42.059 -0.069 0.000 0.944 145 L HN 0.388 nan 8.230 nan 0.000 0.451 146 T N -1.583 112.734 114.554 -0.395 0.000 2.946 146 T HA -0.210 4.142 4.350 0.004 0.000 0.271 146 T C 1.472 175.883 174.700 -0.481 0.000 1.104 146 T CA 1.230 62.915 62.100 -0.691 0.000 1.114 146 T CB -0.798 67.947 68.868 -0.204 0.000 0.867 146 T HN 0.803 nan 8.240 nan 0.000 0.513 147 E N 1.185 121.269 120.200 -0.193 0.000 2.409 147 E HA -0.028 4.324 4.350 0.004 0.000 0.198 147 E C 1.964 178.500 176.600 -0.107 0.000 1.024 147 E CA 0.486 56.861 56.400 -0.041 0.000 0.861 147 E CB -0.614 29.116 29.700 0.050 0.000 0.788 147 E HN 0.503 nan 8.360 nan 0.000 0.521 148 L N -0.011 121.056 121.223 -0.261 0.000 2.376 148 L HA -0.020 4.322 4.340 0.004 0.000 0.219 148 L C 1.435 178.271 176.870 -0.056 0.000 1.133 148 L CA 0.348 55.089 54.840 -0.165 0.000 0.816 148 L CB -0.215 41.739 42.059 -0.175 0.000 0.933 148 L HN 0.086 nan 8.230 nan 0.000 0.449 149 F N 0.283 120.043 119.950 -0.317 0.000 2.780 149 F HA 0.192 4.721 4.527 0.004 0.000 0.299 149 F C 1.665 177.237 175.800 -0.380 0.000 1.146 149 F CA -0.673 57.010 58.000 -0.528 0.000 1.428 149 F CB -1.163 37.125 39.000 -1.185 0.000 1.115 149 F HN -0.065 nan 8.300 nan 0.000 0.583 163 Q N 1.447 121.026 119.800 -0.369 0.000 2.542 163 Q HA -0.139 4.203 4.340 0.004 0.000 0.381 163 Q C 0.280 175.990 176.000 -0.482 0.000 1.243 163 Q CA 0.725 56.307 55.803 -0.368 0.000 1.098 163 Q CB -0.000 28.547 28.738 -0.318 0.000 1.200 163 Q HN 0.503 nan 8.270 nan 0.000 0.444 164 H N 0.372 119.146 119.070 -0.494 0.000 1.870 164 H HA -0.015 4.544 4.556 0.005 0.000 0.330 164 H C -0.469 174.474 175.328 -0.642 0.000 2.045 164 H CA 0.049 55.737 56.048 -0.600 0.000 1.345 164 H CB -0.271 28.995 29.762 -0.825 0.000 1.645 164 H HN 0.655 nan 8.280 nan 0.000 0.487 165 Y N -2.992 117.199 120.300 -0.181 0.000 2.978 165 Y HA -0.114 4.437 4.550 0.003 0.000 0.142 165 Y C -2.155 173.340 175.900 -0.674 0.000 1.837 165 Y CA -0.206 57.539 58.100 -0.592 0.000 0.947 165 Y CB -2.374 35.573 38.460 -0.854 0.000 1.519 165 Y HN 0.525 nan 8.280 nan 0.000 0.359 166 P HA -0.168 nan 4.420 nan 0.000 0.220 166 P C 1.602 178.831 177.300 -0.117 0.000 1.148 166 P CA 2.205 65.213 63.100 -0.154 0.000 0.803 166 P CB -0.132 31.559 31.700 -0.016 0.000 0.782 167 W N -1.404 119.905 121.300 0.014 0.000 2.961 167 W HA 0.168 4.830 4.660 0.003 0.000 0.240 167 W C 0.025 176.534 176.519 -0.016 0.000 1.305 167 W CA -0.247 57.096 57.345 -0.005 0.000 1.465 167 W CB -1.340 28.114 29.460 -0.009 0.000 1.135 167 W HN -0.081 nan 8.180 nan 0.000 0.688 168 I N 2.930 123.290 120.570 -0.349 0.000 2.371 168 I HA 0.055 4.228 4.170 0.004 0.000 0.290 168 I C 0.666 176.714 176.117 -0.115 0.000 1.028 168 I CA -0.188 60.942 61.300 -0.284 0.000 1.345 168 I CB 0.809 38.473 38.000 -0.560 0.000 1.407 168 I HN -0.300 nan 8.210 nan 0.000 0.501 169 K N 7.152 127.547 120.400 -0.008 0.000 2.336 169 K HA 0.037 4.360 4.320 0.004 0.000 0.290 169 K C 0.852 177.481 176.600 0.049 0.000 1.067 169 K CA -0.066 56.237 56.287 0.028 0.000 0.962 169 K CB 0.457 32.994 32.500 0.061 0.000 1.008 169 K HN 0.568 nan 8.250 nan 0.000 0.467 170 E N 2.179 122.395 120.200 0.027 0.000 2.136 170 E HA -0.328 4.024 4.350 0.004 0.000 0.202 170 E C 1.668 178.382 176.600 0.190 0.000 1.019 170 E CA 1.701 58.150 56.400 0.080 0.000 0.819 170 E CB 0.122 29.839 29.700 0.028 0.000 0.739 170 E HN 0.650 nan 8.360 nan 0.000 0.458 171 E N 0.121 120.409 120.200 0.147 0.000 2.107 171 E HA -0.117 4.235 4.350 0.004 0.000 0.191 171 E C 2.178 178.920 176.600 0.235 0.000 0.982 171 E CA 1.006 57.520 56.400 0.190 0.000 0.809 171 E CB -0.092 29.678 29.700 0.118 0.000 0.756 171 E HN 0.253 nan 8.360 nan 0.000 0.459 172 G N 0.028 108.935 108.800 0.179 0.000 2.394 172 G HA2 -0.295 3.667 3.960 0.004 0.000 0.214 172 G HA3 -0.295 3.667 3.960 0.004 0.000 0.214 172 G C 1.312 176.320 174.900 0.180 0.000 1.176 172 G CA 0.771 45.960 45.100 0.147 0.000 0.786 172 G HN 0.338 nan 8.290 nan 0.000 0.533 173 Y N 1.073 121.422 120.300 0.083 0.000 2.014 173 Y HA -0.270 4.282 4.550 0.004 0.000 0.272 173 Y C 2.386 178.388 175.900 0.170 0.000 1.164 173 Y CA 2.307 60.470 58.100 0.105 0.000 1.114 173 Y CB -0.816 37.684 38.460 0.067 0.000 0.961 173 Y HN 0.216 nan 8.280 nan 0.000 0.489 174 F N 0.014 120.050 119.950 0.143 0.000 2.202 174 F HA -0.205 4.324 4.527 0.003 0.000 0.301 174 F C 2.586 178.368 175.800 -0.031 0.000 1.082 174 F CA 1.883 59.898 58.000 0.025 0.000 1.313 174 F CB -1.014 38.029 39.000 0.072 0.000 1.024 174 F HN 0.129 nan 8.300 nan 0.000 0.495 175 S N -0.071 115.509 115.700 -0.199 0.000 2.383 175 S HA -0.223 4.250 4.470 0.004 0.000 0.227 175 S C 2.021 176.447 174.600 -0.290 0.000 1.026 175 S CA 1.340 59.349 58.200 -0.318 0.000 0.981 175 S CB -0.989 62.207 63.200 -0.007 0.000 0.818 175 S HN 0.574 nan 8.310 nan 0.000 0.472 176 F N 2.773 122.525 119.950 -0.331 0.000 2.074 176 F HA 0.114 4.644 4.527 0.004 0.000 0.293 176 F C 2.397 177.957 175.800 -0.399 0.000 1.116 176 F CA 1.730 59.523 58.000 -0.345 0.000 1.212 176 F CB -0.867 37.900 39.000 -0.389 0.000 0.998 176 F HN 0.142 nan 8.300 nan 0.000 0.471 177 R N 0.348 120.418 120.500 -0.715 0.000 2.133 177 R HA -0.232 4.110 4.340 0.004 0.000 0.247 177 R C 2.409 178.354 176.300 -0.592 0.000 1.151 177 R CA 1.956 57.601 56.100 -0.758 0.000 0.971 177 R CB -0.794 29.198 30.300 -0.512 0.000 0.866 177 R HN 0.501 nan 8.270 nan 0.000 0.447 178 S N -0.905 114.427 115.700 -0.612 0.000 2.395 178 S HA -0.018 4.455 4.470 0.004 0.000 0.225 178 S C 1.936 176.314 174.600 -0.371 0.000 1.027 178 S CA 1.286 59.170 58.200 -0.527 0.000 0.965 178 S CB -0.047 62.639 63.200 -0.856 0.000 0.812 178 S HN 0.426 nan 8.310 nan 0.000 0.482 179 S N 1.217 116.701 115.700 -0.361 0.000 2.406 179 S HA 0.215 4.687 4.470 0.004 0.000 0.228 179 S C 1.653 176.125 174.600 -0.213 0.000 1.020 179 S CA 0.739 58.803 58.200 -0.226 0.000 0.965 179 S CB -0.382 62.728 63.200 -0.151 0.000 0.798 179 S HN 0.500 nan 8.310 nan 0.000 0.488 180 L N 0.665 121.690 121.223 -0.329 0.000 2.362 180 L HA 0.006 4.348 4.340 0.004 0.000 0.219 180 L C 2.183 178.944 176.870 -0.181 0.000 1.134 180 L CA 0.772 55.459 54.840 -0.256 0.000 0.807 180 L CB -0.377 41.431 42.059 -0.418 0.000 0.927 180 L HN 0.292 nan 8.230 nan 0.000 0.447 181 S N -1.018 114.565 115.700 -0.195 0.000 2.558 181 S HA -0.011 4.461 4.470 0.004 0.000 0.217 181 S C 1.449 175.990 174.600 -0.099 0.000 0.975 181 S CA 0.246 58.367 58.200 -0.132 0.000 0.912 181 S CB 0.101 63.223 63.200 -0.130 0.000 0.776 181 S HN 0.338 nan 8.310 nan 0.000 0.526 182 Q N 1.128 120.865 119.800 -0.104 0.000 2.204 182 Q HA 0.438 4.781 4.340 0.004 0.000 0.209 182 Q C 0.235 176.186 176.000 -0.083 0.000 0.861 182 Q CA -0.159 55.596 55.803 -0.082 0.000 0.971 182 Q CB 0.201 28.893 28.738 -0.075 0.000 1.095 182 Q HN 0.512 nan 8.270 nan 0.000 0.486 183 A N 1.251 124.015 122.820 -0.093 0.000 2.483 183 A HA 0.124 4.447 4.320 0.004 0.000 0.238 183 A C 0.848 178.373 177.584 -0.098 0.000 1.070 183 A CA 0.042 52.011 52.037 -0.113 0.000 0.770 183 A CB 0.239 19.165 19.000 -0.123 0.000 1.008 183 A HN 0.262 nan 8.150 nan 0.000 0.497 184 N N 0.399 119.033 118.700 -0.110 0.000 2.184 184 N HA 0.025 4.767 4.740 0.004 0.000 0.206 184 N C 0.214 175.664 175.510 -0.100 0.000 1.151 184 N CA -0.042 52.954 53.050 -0.091 0.000 0.878 184 N CB 0.342 38.781 38.487 -0.079 0.000 1.014 184 N HN 0.824 nan 8.380 nan 0.000 0.512 185 R N 1.174 121.595 120.500 -0.132 0.000 2.734 185 R HA 0.104 4.447 4.340 0.004 0.000 0.266 185 R C -0.436 175.802 176.300 -0.103 0.000 1.044 185 R CA -0.117 55.893 56.100 -0.149 0.000 1.128 185 R CB 0.346 30.517 30.300 -0.214 0.000 1.010 185 R HN -0.228 nan 8.270 nan 0.000 0.461 186 D N 2.771 123.117 120.400 -0.089 0.000 2.453 186 D HA 0.016 4.658 4.640 0.004 0.000 0.223 186 D C 1.383 177.681 176.300 -0.004 0.000 1.183 186 D CA -0.538 53.438 54.000 -0.040 0.000 0.933 186 D CB 1.079 41.851 40.800 -0.046 0.000 1.038 186 D HN 0.494 nan 8.370 nan 0.000 0.513 187 V N 1.503 121.408 119.914 -0.015 0.000 2.660 187 V HA -0.194 3.928 4.120 0.004 0.000 0.257 187 V C 1.628 177.745 176.094 0.038 0.000 1.088 187 V CA 1.487 63.787 62.300 -0.000 0.000 1.106 187 V CB -0.633 31.187 31.823 -0.005 0.000 0.686 187 V HN 0.343 nan 8.190 nan 0.000 0.481 188 E N -0.792 119.443 120.200 0.058 0.000 2.435 188 E HA -0.037 4.315 4.350 0.004 0.000 0.195 188 E C 1.952 178.655 176.600 0.172 0.000 1.029 188 E CA 0.525 56.975 56.400 0.083 0.000 0.865 188 E CB -0.309 29.428 29.700 0.062 0.000 0.833 188 E HN 0.867 nan 8.360 nan 0.000 0.510 189 H N -0.499 118.618 119.070 0.079 0.000 2.321 189 H HA -0.183 4.375 4.556 0.004 0.000 0.295 189 H C 2.101 177.557 175.328 0.213 0.000 1.102 189 H CA 1.225 57.368 56.048 0.159 0.000 1.266 189 H CB 0.003 29.885 29.762 0.199 0.000 1.363 189 H HN 0.286 nan 8.280 nan 0.000 0.492 190 G N 0.628 109.594 108.800 0.277 0.000 2.442 190 G HA2 -0.277 3.685 3.960 0.004 0.000 0.219 190 G HA3 -0.277 3.685 3.960 0.004 0.000 0.219 190 G C 1.666 176.654 174.900 0.147 0.000 1.141 190 G CA 0.921 46.136 45.100 0.193 0.000 0.763 190 G HN 0.368 nan 8.290 nan 0.000 0.554 191 L N 1.204 122.506 121.223 0.132 0.000 2.044 191 L HA 0.287 4.629 4.340 0.004 0.000 0.205 191 L C 3.042 179.996 176.870 0.139 0.000 1.075 191 L CA 2.089 56.989 54.840 0.100 0.000 0.747 191 L CB -0.850 41.248 42.059 0.065 0.000 0.903 191 L HN 0.206 nan 8.230 nan 0.000 0.435 192 A N -0.620 122.303 122.820 0.172 0.000 1.972 192 A HA -0.166 4.156 4.320 0.004 0.000 0.219 192 A C 2.305 180.012 177.584 0.206 0.000 1.169 192 A CA 1.942 54.089 52.037 0.182 0.000 0.635 192 A CB -0.851 18.266 19.000 0.194 0.000 0.810 192 A HN 0.510 nan 8.150 nan 0.000 0.446 193 L N -1.066 120.293 121.223 0.226 0.000 2.056 193 L HA -0.159 4.184 4.340 0.004 0.000 0.207 193 L C 3.111 180.095 176.870 0.190 0.000 1.078 193 L CA 0.996 55.948 54.840 0.187 0.000 0.749 193 L CB -0.466 41.655 42.059 0.104 0.000 0.901 193 L HN 0.447 nan 8.230 nan 0.000 0.433 194 A N 0.127 123.065 122.820 0.198 0.000 1.902 194 A HA -0.225 4.097 4.320 0.004 0.000 0.217 194 A C 2.262 180.060 177.584 0.357 0.000 1.181 194 A CA 1.689 53.897 52.037 0.284 0.000 0.623 194 A CB -0.304 18.839 19.000 0.240 0.000 0.818 194 A HN 0.323 nan 8.150 nan 0.000 0.443 195 K N -0.327 120.246 120.400 0.287 0.000 2.097 195 K HA 0.044 4.366 4.320 0.004 0.000 0.205 195 K C 2.232 178.941 176.600 0.181 0.000 1.050 195 K CA 1.024 57.479 56.287 0.280 0.000 0.938 195 K CB -0.249 32.377 32.500 0.209 0.000 0.718 195 K HN 0.432 nan 8.250 nan 0.000 0.442 196 A N 0.354 123.276 122.820 0.169 0.000 1.897 196 A HA -0.151 4.171 4.320 0.004 0.000 0.215 196 A C 2.028 179.680 177.584 0.114 0.000 1.181 196 A CA 1.048 53.163 52.037 0.130 0.000 0.620 196 A CB -0.529 18.558 19.000 0.144 0.000 0.821 196 A HN 0.421 nan 8.150 nan 0.000 0.443 197 Y N -0.365 119.947 120.300 0.021 0.000 2.365 197 Y HA 0.026 4.578 4.550 0.004 0.000 0.293 197 Y C 0.857 176.728 175.900 -0.049 0.000 1.119 197 Y CA 0.294 58.373 58.100 -0.035 0.000 1.203 197 Y CB -0.151 38.255 38.460 -0.090 0.000 1.026 197 Y HN 0.226 nan 8.280 nan 0.000 0.549 198 C N 3.556 122.815 119.300 -0.068 0.000 2.298 198 C HA 0.201 4.663 4.460 0.004 0.000 0.451 198 C C 0.289 175.079 174.990 -0.333 0.000 1.028 198 C CA -0.311 58.563 59.018 -0.240 0.000 1.324 198 C CB -1.825 25.854 27.740 -0.101 0.000 1.534 198 C HN 0.555 nan 8.230 nan 0.000 0.528 199 D N 0.099 120.317 120.400 -0.304 0.000 2.501 199 D HA 0.102 4.744 4.640 0.004 0.000 0.226 199 D C 0.398 176.573 176.300 -0.209 0.000 1.198 199 D CA 0.086 53.952 54.000 -0.223 0.000 0.830 199 D CB 0.019 40.725 40.800 -0.158 0.000 1.014 199 D HN 0.521 nan 8.370 nan 0.000 0.496 200 S N -2.000 113.554 115.700 -0.243 0.000 2.588 200 S HA 0.673 5.145 4.470 0.004 0.000 0.275 200 S C 1.046 175.529 174.600 -0.195 0.000 1.130 200 S CA -0.422 57.666 58.200 -0.186 0.000 0.855 200 S CB 1.674 64.777 63.200 -0.162 0.000 1.116 200 S HN 0.021 nan 8.310 nan 0.000 0.472 201 A N 0.760 123.497 122.820 -0.139 0.000 1.933 201 A HA -0.081 4.241 4.320 0.004 0.000 0.218 201 A C 1.967 179.491 177.584 -0.100 0.000 1.175 201 A CA 1.842 53.809 52.037 -0.116 0.000 0.628 201 A CB -1.042 17.916 19.000 -0.071 0.000 0.814 201 A HN 0.978 nan 8.150 nan 0.000 0.444 202 E N 0.080 120.224 120.200 -0.093 0.000 2.072 202 E HA -0.197 4.155 4.350 0.004 0.000 0.191 202 E C 1.871 178.431 176.600 -0.067 0.000 0.985 202 E CA 1.315 57.675 56.400 -0.066 0.000 0.801 202 E CB -0.125 29.538 29.700 -0.061 0.000 0.750 202 E HN 0.633 nan 8.360 nan 0.000 0.452 203 K N 0.097 120.426 120.400 -0.118 0.000 2.148 203 K HA -0.147 4.175 4.320 0.004 0.000 0.204 203 K C 2.373 178.930 176.600 -0.072 0.000 1.050 203 K CA 1.317 57.537 56.287 -0.111 0.000 0.942 203 K CB -0.047 32.304 32.500 -0.249 0.000 0.724 203 K HN 0.207 nan 8.250 nan 0.000 0.446 204 Q N 0.438 120.127 119.800 -0.185 0.000 2.079 204 Q HA -0.076 4.266 4.340 0.004 0.000 0.200 204 Q C 1.875 177.938 176.000 0.106 0.000 0.974 204 Q CA 0.991 56.663 55.803 -0.219 0.000 0.840 204 Q CB 0.003 28.405 28.738 -0.559 0.000 0.898 204 Q HN 0.284 nan 8.270 nan 0.000 0.430 205 N N 0.683 119.411 118.700 0.047 0.000 2.166 205 N HA -0.166 4.577 4.740 0.004 0.000 0.186 205 N C 1.675 177.241 175.510 0.093 0.000 1.019 205 N CA 1.048 54.146 53.050 0.081 0.000 0.856 205 N CB -0.188 38.322 38.487 0.038 0.000 0.993 205 N HN 0.198 nan 8.380 nan 0.000 0.426 206 R N 0.285 120.831 120.500 0.076 0.000 2.092 206 R HA -0.039 4.303 4.340 0.004 0.000 0.231 206 R C 2.081 178.461 176.300 0.133 0.000 1.119 206 R CA 1.110 57.262 56.100 0.086 0.000 0.970 206 R CB -0.173 30.170 30.300 0.072 0.000 0.864 206 R HN 0.017 nan 8.270 nan 0.000 0.440 207 M N 0.601 120.317 119.600 0.193 0.000 2.229 207 M HA -0.046 4.436 4.480 0.004 0.000 0.264 207 M C 1.657 178.080 176.300 0.205 0.000 1.063 207 M CA 1.545 56.992 55.300 0.245 0.000 1.114 207 M CB -0.107 32.730 32.600 0.394 0.000 1.387 207 M HN 0.252 nan 8.290 nan 0.000 0.420 208 L N -0.714 120.635 121.223 0.210 0.000 2.141 208 L HA -0.145 4.197 4.340 0.004 0.000 0.209 208 L C 2.315 179.252 176.870 0.112 0.000 1.094 208 L CA 1.300 56.234 54.840 0.156 0.000 0.763 208 L CB -0.637 41.520 42.059 0.163 0.000 0.908 208 L HN 0.303 nan 8.230 nan 0.000 0.437 209 E N 0.825 121.082 120.200 0.095 0.000 2.107 209 E HA -0.167 4.185 4.350 0.004 0.000 0.191 209 E C 2.104 178.743 176.600 0.065 0.000 0.982 209 E CA 1.048 57.484 56.400 0.061 0.000 0.809 209 E CB -0.074 29.650 29.700 0.040 0.000 0.756 209 E HN 0.400 nan 8.360 nan 0.000 0.459 210 I N -0.045 120.570 120.570 0.074 0.000 2.226 210 I HA -0.228 3.944 4.170 0.004 0.000 0.245 210 I C 1.961 178.148 176.117 0.117 0.000 1.100 210 I CA 0.458 61.793 61.300 0.059 0.000 1.374 210 I CB -0.162 37.892 38.000 0.090 0.000 1.057 210 I HN 0.202 nan 8.210 nan 0.000 0.413 211 L N 0.383 121.672 121.223 0.110 0.000 2.083 211 L HA -0.245 4.098 4.340 0.004 0.000 0.209 211 L C 2.527 179.450 176.870 0.089 0.000 1.083 211 L CA 1.769 56.672 54.840 0.104 0.000 0.752 211 L CB -0.743 41.395 42.059 0.131 0.000 0.899 211 L HN 0.225 nan 8.230 nan 0.000 0.433 212 Q N -1.178 118.669 119.800 0.078 0.000 2.084 212 Q HA -0.257 4.085 4.340 0.004 0.000 0.202 212 Q C 2.151 178.158 176.000 0.011 0.000 0.978 212 Q CA 1.825 57.641 55.803 0.022 0.000 0.844 212 Q CB -0.570 28.155 28.738 -0.021 0.000 0.898 212 Q HN 0.468 nan 8.270 nan 0.000 0.426 213 F N 1.126 121.013 119.950 -0.104 0.000 2.065 213 F HA -0.263 4.266 4.527 0.004 0.000 0.298 213 F C 2.002 177.719 175.800 -0.139 0.000 1.112 213 F CA 2.286 60.203 58.000 -0.139 0.000 1.212 213 F CB -0.501 38.363 39.000 -0.226 0.000 0.975 213 F HN 0.104 nan 8.300 nan 0.000 0.476 214 K N 0.617 120.763 120.400 -0.423 0.000 2.097 214 K HA -0.109 4.213 4.320 0.004 0.000 0.206 214 K C 1.990 178.393 176.600 -0.329 0.000 1.049 214 K CA 1.883 57.839 56.287 -0.553 0.000 0.933 214 K CB -0.583 31.720 32.500 -0.328 0.000 0.717 214 K HN 0.508 nan 8.250 nan 0.000 0.442 215 L N 0.597 121.747 121.223 -0.122 0.000 2.093 215 L HA -0.170 4.172 4.340 0.004 0.000 0.208 215 L C 1.733 178.587 176.870 -0.027 0.000 1.085 215 L CA 1.245 56.086 54.840 0.001 0.000 0.755 215 L CB -0.475 41.660 42.059 0.127 0.000 0.904 215 L HN 0.221 nan 8.230 nan 0.000 0.435 216 D N 0.260 120.604 120.400 -0.093 0.000 2.144 216 D HA -0.160 4.483 4.640 0.004 0.000 0.199 216 D C 2.255 178.521 176.300 -0.057 0.000 0.984 216 D CA 1.201 55.168 54.000 -0.055 0.000 0.834 216 D CB -0.083 40.678 40.800 -0.065 0.000 0.955 216 D HN 0.299 nan 8.370 nan 0.000 0.465 217 I N 0.451 120.890 120.570 -0.217 0.000 2.142 217 I HA -0.261 3.911 4.170 0.004 0.000 0.240 217 I C 2.327 178.353 176.117 -0.151 0.000 1.078 217 I CA 0.867 62.038 61.300 -0.215 0.000 1.343 217 I CB -0.131 37.637 38.000 -0.387 0.000 1.046 217 I HN -0.021 nan 8.210 nan 0.000 0.405 218 L N -0.832 120.269 121.223 -0.203 0.000 2.046 218 L HA -0.250 4.093 4.340 0.004 0.000 0.208 218 L C 2.488 179.331 176.870 -0.046 0.000 1.077 218 L CA 1.296 55.995 54.840 -0.235 0.000 0.747 218 L CB -0.701 41.064 42.059 -0.490 0.000 0.896 218 L HN 0.513 nan 8.230 nan 0.000 0.432 219 W N 0.744 121.985 121.300 -0.098 0.000 2.388 219 W HA -0.151 4.511 4.660 0.003 0.000 0.294 219 W C 2.521 179.024 176.519 -0.025 0.000 1.212 219 W CA 1.641 58.993 57.345 0.011 0.000 1.271 219 W CB -0.017 29.497 29.460 0.090 0.000 1.126 219 W HN 0.138 nan 8.180 nan 0.000 0.535 220 S N 0.723 116.531 115.700 0.180 0.000 2.402 220 S HA -0.202 4.270 4.470 0.004 0.000 0.229 220 S C 1.832 176.407 174.600 -0.040 0.000 1.021 220 S CA 1.559 59.815 58.200 0.094 0.000 0.974 220 S CB -0.421 62.827 63.200 0.080 0.000 0.800 220 S HN 0.230 nan 8.310 nan 0.000 0.484 221 M N 0.800 120.342 119.600 -0.097 0.000 2.080 221 M HA -0.097 4.385 4.480 0.004 0.000 0.260 221 M C 1.901 178.046 176.300 -0.258 0.000 1.068 221 M CA 1.496 56.699 55.300 -0.162 0.000 1.109 221 M CB -0.577 31.921 32.600 -0.170 0.000 1.342 221 M HN 0.261 nan 8.290 nan 0.000 0.405 222 L N -0.435 120.563 121.223 -0.376 0.000 2.093 222 L HA -0.207 4.136 4.340 0.004 0.000 0.208 222 L C 1.915 178.470 176.870 -0.525 0.000 1.085 222 L CA 0.764 55.196 54.840 -0.680 0.000 0.755 222 L CB -0.760 40.541 42.059 -1.263 0.000 0.904 222 L HN 0.259 nan 8.230 nan 0.000 0.435 223 D N 0.404 120.666 120.400 -0.231 0.000 2.149 223 D HA -0.172 4.470 4.640 0.004 0.000 0.198 223 D C 2.225 178.476 176.300 -0.082 0.000 0.990 223 D CA 1.510 55.515 54.000 0.008 0.000 0.839 223 D CB 0.011 40.882 40.800 0.118 0.000 0.948 223 D HN 0.319 nan 8.370 nan 0.000 0.460 224 A N 0.535 123.262 122.820 -0.155 0.000 1.898 224 A HA -0.138 4.184 4.320 0.004 0.000 0.216 224 A C 2.268 179.674 177.584 -0.297 0.000 1.181 224 A CA 1.218 53.129 52.037 -0.210 0.000 0.620 224 A CB -0.480 18.379 19.000 -0.235 0.000 0.819 224 A HN 0.149 nan 8.150 nan 0.000 0.442 225 M N -0.988 118.415 119.600 -0.329 0.000 2.132 225 M HA -0.119 4.363 4.480 0.004 0.000 0.263 225 M C 2.261 178.460 176.300 -0.168 0.000 1.065 225 M CA 1.861 56.950 55.300 -0.353 0.000 1.122 225 M CB -0.831 31.441 32.600 -0.546 0.000 1.365 225 M HN 0.408 nan 8.290 nan 0.000 0.411 226 T N 0.835 115.344 114.554 -0.074 0.000 2.652 226 T HA -0.140 4.212 4.350 0.004 0.000 0.267 226 T C 1.879 176.608 174.700 0.049 0.000 1.039 226 T CA 1.287 63.497 62.100 0.183 0.000 1.153 226 T CB -0.108 68.894 68.868 0.223 0.000 0.863 226 T HN 0.269 nan 8.240 nan 0.000 0.428 227 M N 0.817 120.385 119.600 -0.053 0.000 2.108 227 M HA -0.049 4.433 4.480 0.004 0.000 0.261 227 M C 2.701 178.903 176.300 -0.164 0.000 1.066 227 M CA 1.555 56.798 55.300 -0.095 0.000 1.107 227 M CB -1.215 31.320 32.600 -0.108 0.000 1.356 227 M HN 0.331 nan 8.290 nan 0.000 0.406 228 A N -1.299 121.338 122.820 -0.306 0.000 1.874 228 A HA -0.096 4.226 4.320 0.004 0.000 0.214 228 A C 1.503 178.919 177.584 -0.280 0.000 1.189 228 A CA 1.069 52.840 52.037 -0.444 0.000 0.615 228 A CB -0.557 17.908 19.000 -0.892 0.000 0.830 228 A HN 0.482 nan 8.150 nan 0.000 0.443 229 Y N -1.786 118.556 120.300 0.070 0.000 2.458 229 Y HA 0.536 5.088 4.550 0.003 0.000 0.254 229 Y C 2.106 178.059 175.900 0.088 0.000 1.120 229 Y CA -0.168 57.992 58.100 0.100 0.000 1.282 229 Y CB -0.008 38.552 38.460 0.166 0.000 1.109 229 Y HN 0.310 nan 8.280 nan 0.000 0.526 230 A N -1.037 121.899 122.820 0.192 0.000 2.141 230 A HA 0.342 4.664 4.320 0.004 0.000 0.201 230 A C 1.201 178.818 177.584 0.054 0.000 1.344 230 A CA 0.165 52.274 52.037 0.120 0.000 0.971 230 A CB -0.124 18.962 19.000 0.143 0.000 1.035 230 A HN 0.283 nan 8.150 nan 0.000 0.480 231 L N 0.060 121.298 121.223 0.025 0.000 2.857 231 L HA 0.144 4.487 4.340 0.004 0.000 0.249 231 L C -0.058 176.773 176.870 -0.065 0.000 1.172 231 L CA -0.200 54.630 54.840 -0.016 0.000 0.980 231 L CB 0.271 42.317 42.059 -0.022 0.000 1.299 231 L HN 0.276 nan 8.230 nan 0.000 0.535 232 Q N 1.476 121.244 119.800 -0.052 0.000 2.416 232 Q HA -0.229 4.113 4.340 0.004 0.000 0.319 232 Q C 0.108 175.951 176.000 -0.262 0.000 1.318 232 Q CA 0.971 56.722 55.803 -0.087 0.000 0.915 232 Q CB -1.510 27.203 28.738 -0.040 0.000 1.184 232 Q HN 0.603 nan 8.270 nan 0.000 0.444 233 R N 0.141 120.463 120.500 -0.296 0.000 2.772 233 R HA 0.217 4.559 4.340 0.004 0.000 0.358 233 R C -2.080 174.088 176.300 -0.220 0.000 1.143 233 R CA -1.351 54.431 56.100 -0.531 0.000 1.153 233 R CB 0.915 30.983 30.300 -0.387 0.000 1.329 233 R HN 0.189 nan 8.270 nan 0.000 0.615 234 P HA 0.093 nan 4.420 nan 0.000 0.271 234 P C -2.539 174.808 177.300 0.078 0.000 1.244 234 P CA -1.255 61.822 63.100 -0.039 0.000 0.793 234 P CB -0.084 31.659 31.700 0.071 0.000 0.984 235 P HA -0.022 nan 4.420 nan 0.000 0.264 235 P C -0.547 176.759 177.300 0.010 0.000 1.193 235 P CA 0.735 63.737 63.100 -0.164 0.000 0.763 235 P CB -0.487 31.105 31.700 -0.180 0.000 0.810 236 Y N -0.256 120.140 120.300 0.161 0.000 4.668 236 Y HA -0.294 4.259 4.550 0.004 0.000 0.234 236 Y C 1.680 177.603 175.900 0.039 0.000 1.056 236 Y CA 1.259 59.403 58.100 0.073 0.000 2.025 236 Y CB -3.385 35.129 38.460 0.090 0.000 1.613 236 Y HN 0.658 nan 8.280 nan 0.000 0.653 237 H N -1.534 117.618 119.070 0.136 0.000 2.489 237 H HA -0.070 4.488 4.556 0.004 0.000 0.295 237 H C 1.838 177.219 175.328 0.089 0.000 1.082 237 H CA 1.644 57.754 56.048 0.105 0.000 1.295 237 H CB -0.436 29.366 29.762 0.068 0.000 1.380 237 H HN 0.455 nan 8.280 nan 0.000 0.548 238 T N -2.780 111.502 114.554 -0.454 0.000 3.148 238 T HA 0.156 4.509 4.350 0.004 0.000 0.253 238 T C 1.309 175.968 174.700 -0.067 0.000 1.134 238 T CA 0.474 62.416 62.100 -0.262 0.000 1.051 238 T CB 0.094 68.781 68.868 -0.303 0.000 0.959 238 T HN 0.282 nan 8.240 nan 0.000 0.525 239 V N -0.538 119.374 119.914 -0.004 0.000 3.380 239 V HA 0.395 4.518 4.120 0.004 0.000 0.277 239 V C 0.401 176.515 176.094 0.034 0.000 1.590 239 V CA 0.512 62.826 62.300 0.023 0.000 1.019 239 V CB 1.089 32.937 31.823 0.041 0.000 0.828 239 V HN 0.664 nan 8.190 nan 0.000 0.427 240 T N -1.694 112.898 114.554 0.063 0.000 2.775 240 T HA 0.255 4.607 4.350 0.004 0.000 0.320 240 T C -1.245 173.504 174.700 0.082 0.000 1.597 240 T CA -0.173 61.958 62.100 0.053 0.000 1.022 240 T CB 1.973 70.858 68.868 0.028 0.000 1.485 240 T HN 0.056 nan 8.240 nan 0.000 0.494 241 D N 0.883 121.318 120.400 0.059 0.000 2.441 241 D HA 0.208 4.851 4.640 0.004 0.000 0.210 241 D C 0.273 176.603 176.300 0.050 0.000 1.102 241 D CA 0.023 54.065 54.000 0.071 0.000 0.840 241 D CB 0.751 41.584 40.800 0.055 0.000 0.990 241 D HN 0.373 nan 8.370 nan 0.000 0.505 242 K N 0.938 121.345 120.400 0.012 0.000 2.107 242 K HA 0.528 4.850 4.320 0.004 0.000 0.251 242 K C -0.004 176.536 176.600 -0.099 0.000 1.012 242 K CA -0.483 55.776 56.287 -0.046 0.000 0.920 242 K CB 1.375 33.829 32.500 -0.078 0.000 1.033 242 K HN -0.143 nan 8.250 nan 0.000 0.478 243 A N 1.030 123.691 122.820 -0.266 0.000 2.396 243 A HA 0.356 4.678 4.320 0.004 0.000 0.279 243 A C 0.520 177.702 177.584 -0.670 0.000 1.165 243 A CA 0.060 51.663 52.037 -0.724 0.000 0.824 243 A CB 0.077 18.432 19.000 -1.074 0.000 1.100 243 A HN 0.818 nan 8.150 nan 0.000 0.516 244 A N 3.052 125.610 122.820 -0.437 0.000 2.382 244 A HA 0.410 4.732 4.320 0.004 0.000 0.228 244 A C 0.498 178.036 177.584 -0.077 0.000 1.217 244 A CA -0.206 51.695 52.037 -0.227 0.000 0.923 244 A CB -0.335 18.577 19.000 -0.146 0.000 0.979 244 A HN 1.111 nan 8.150 nan 0.000 0.515 245 W N 1.690 123.095 121.300 0.174 0.000 2.112 245 W HA 0.439 5.101 4.660 0.003 0.000 0.349 245 W C 0.472 177.058 176.519 0.112 0.000 1.289 245 W CA -0.359 57.107 57.345 0.202 0.000 1.256 245 W CB -0.157 29.375 29.460 0.119 0.000 1.148 245 W HN 0.397 nan 8.180 nan 0.000 0.590 246 H N 0.369 119.629 119.070 0.316 0.000 2.771 246 H HA 0.200 4.758 4.556 0.004 0.000 0.364 246 H C 0.374 175.835 175.328 0.222 0.000 1.133 246 H CA 0.637 56.797 56.048 0.185 0.000 1.423 246 H CB 0.851 30.703 29.762 0.150 0.000 1.425 246 H HN 0.658 nan 8.280 nan 0.000 0.606 247 T N -0.243 114.310 114.554 -0.002 0.000 3.231 247 T HA 0.223 4.576 4.350 0.004 0.000 0.292 247 T C -0.253 174.437 174.700 -0.016 0.000 1.001 247 T CA -0.476 61.596 62.100 -0.047 0.000 0.920 247 T CB -0.323 68.541 68.868 -0.006 0.000 1.140 247 T HN 0.566 nan 8.240 nan 0.000 0.525 248 T N 2.230 116.814 114.554 0.051 0.000 2.841 248 T HA 0.451 4.803 4.350 0.004 0.000 0.283 248 T C -0.186 174.624 174.700 0.183 0.000 1.000 248 T CA -0.845 61.330 62.100 0.125 0.000 0.977 248 T CB 1.830 70.787 68.868 0.148 0.000 0.979 248 T HN 0.143 nan 8.240 nan 0.000 0.446 249 R N 2.991 123.586 120.500 0.158 0.000 2.878 249 R HA 0.203 4.545 4.340 0.004 0.000 0.239 249 R C 1.193 177.581 176.300 0.146 0.000 1.515 249 R CA -0.209 55.997 56.100 0.177 0.000 1.210 249 R CB -0.421 29.970 30.300 0.151 0.000 1.209 249 R HN 0.603 nan 8.270 nan 0.000 0.610 250 L N 1.435 122.757 121.223 0.166 0.000 2.129 250 L HA -0.223 4.120 4.340 0.004 0.000 0.212 250 L C 2.149 179.069 176.870 0.084 0.000 1.087 250 L CA 1.336 56.248 54.840 0.119 0.000 0.757 250 L CB -0.358 41.768 42.059 0.111 0.000 0.896 250 L HN 0.427 nan 8.230 nan 0.000 0.434 251 V N -4.354 115.611 119.914 0.084 0.000 3.506 251 V HA 0.033 4.155 4.120 0.004 0.000 0.263 251 V C 1.717 177.840 176.094 0.048 0.000 1.203 251 V CA 0.621 62.956 62.300 0.058 0.000 1.133 251 V CB -0.020 31.835 31.823 0.053 0.000 0.802 251 V HN 0.338 nan 8.190 nan 0.000 0.459 252 L N -0.448 120.808 121.223 0.056 0.000 2.575 252 L HA 0.460 4.802 4.340 0.004 0.000 0.228 252 L C 1.036 177.930 176.870 0.040 0.000 1.075 252 L CA 0.325 55.190 54.840 0.040 0.000 0.867 252 L CB 0.245 42.326 42.059 0.036 0.000 1.097 252 L HN 0.398 nan 8.230 nan 0.000 0.485 253 E N 0.000 120.231 120.200 0.052 0.000 2.725 253 E HA 0.000 4.352 4.350 0.004 0.000 0.291 253 E CA 0.000 56.429 56.400 0.049 0.000 0.976 253 E CB 0.000 29.736 29.700 0.060 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440