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 3hlx_1_A DATA FIRST_RESID 2 DATA SEQUENCE LITDTLSPQA FEEALRAKGD FYHIHHPYHI AMHNGNATRE QIQGWVANRF DATA SEQUENCE YYQTTIPLKD AAIMANCPDA QTRRKWVQRI LDHDGSHGED GGIEAWLRLG DATA SEQUENCE EAVGLSRDDL LSERHVLPGV RFAVDAYLNF ARRACWQEAA CSSLTELFAP DATA SEQUENCE QIHQSRLDSW PQHYPWIKEE GYFFFRSRLS QANRDVEHGL ALAKAYCDSA DATA SEQUENCE EKQNRMLEIL QFKLDILWSM LDAMTMAYAL QRPPYHTVTD KAAWHTTRLV DATA SEQUENCE LEHH 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 0.000 176.889 176.870 0.031 0.000 1.165 2 L CA 0.000 54.859 54.840 0.031 0.000 0.813 2 L CB 0.000 42.070 42.059 0.019 0.000 0.961 3 I N 1.593 122.184 120.570 0.036 0.000 2.416 3 I HA 0.150 4.324 4.170 0.007 0.000 0.288 3 I C 1.251 177.374 176.117 0.009 0.000 1.051 3 I CA 0.207 61.524 61.300 0.030 0.000 1.375 3 I CB 1.611 39.635 38.000 0.039 0.000 1.407 3 I HN 0.822 nan 8.210 nan 0.000 0.516 4 T N 0.240 114.797 114.554 0.005 0.000 3.046 4 T HA 0.141 4.495 4.350 0.007 0.000 0.242 4 T C 0.488 175.181 174.700 -0.011 0.000 1.018 4 T CA 0.045 62.142 62.100 -0.004 0.000 1.131 4 T CB 0.252 69.120 68.868 -0.001 0.000 0.904 4 T HN 0.375 nan 8.240 nan 0.000 0.459 5 D N 2.605 123.000 120.400 -0.008 0.000 2.308 5 D HA 0.323 4.967 4.640 0.007 0.000 0.242 5 D C -0.542 175.748 176.300 -0.017 0.000 1.059 5 D CA -0.174 53.818 54.000 -0.013 0.000 0.830 5 D CB 1.761 42.557 40.800 -0.007 0.000 1.161 5 D HN 0.174 nan 8.370 nan 0.000 0.494 6 T N 2.532 117.065 114.554 -0.036 0.000 2.819 6 T HA -0.016 4.338 4.350 0.007 0.000 0.282 6 T C 1.009 175.691 174.700 -0.030 0.000 1.013 6 T CA 0.135 62.201 62.100 -0.057 0.000 1.159 6 T CB 0.074 68.896 68.868 -0.077 0.000 1.007 6 T HN 0.124 nan 8.240 nan 0.000 0.514 7 L N 3.290 124.502 121.223 -0.019 0.000 2.439 7 L HA 0.213 4.557 4.340 0.007 0.000 0.269 7 L C 1.408 178.296 176.870 0.030 0.000 1.179 7 L CA -0.723 54.139 54.840 0.036 0.000 0.828 7 L CB 0.368 42.500 42.059 0.122 0.000 1.106 7 L HN 0.796 nan 8.230 nan 0.000 0.467 8 S N 1.811 117.541 115.700 0.050 0.000 2.572 8 S HA 0.093 4.567 4.470 0.007 0.000 0.267 8 S C -1.809 172.853 174.600 0.102 0.000 1.361 8 S CA -0.981 57.252 58.200 0.054 0.000 1.009 8 S CB 0.556 63.786 63.200 0.050 0.000 0.888 8 S HN 0.446 nan 8.310 nan 0.000 0.553 9 P HA -0.197 nan 4.420 nan 0.000 0.216 9 P C 1.886 179.279 177.300 0.156 0.000 1.153 9 P CA 1.478 64.666 63.100 0.147 0.000 0.858 9 P CB -0.120 31.642 31.700 0.104 0.000 0.789 10 Q N -0.280 119.582 119.800 0.104 0.000 2.083 10 Q HA -0.080 4.264 4.340 0.007 0.000 0.198 10 Q C 2.049 178.099 176.000 0.084 0.000 0.969 10 Q CA 2.054 57.905 55.803 0.080 0.000 0.838 10 Q CB -1.423 27.349 28.738 0.056 0.000 0.900 10 Q HN 0.142 nan 8.270 nan 0.000 0.436 11 A N 0.654 123.534 122.820 0.099 0.000 1.969 11 A HA -0.093 4.231 4.320 0.007 0.000 0.218 11 A C 1.876 179.548 177.584 0.146 0.000 1.169 11 A CA 1.100 53.197 52.037 0.100 0.000 0.635 11 A CB -0.837 18.218 19.000 0.091 0.000 0.810 11 A HN 0.401 nan 8.150 nan 0.000 0.445 12 F N 1.029 120.998 119.950 0.031 0.000 2.186 12 F HA -0.117 4.414 4.527 0.007 0.000 0.299 12 F C 2.114 177.943 175.800 0.048 0.000 1.090 12 F CA 1.803 59.825 58.000 0.038 0.000 1.307 12 F CB -0.382 38.639 39.000 0.033 0.000 1.019 12 F HN 0.477 nan 8.300 nan 0.000 0.489 13 E N 0.007 120.167 120.200 -0.067 0.000 2.097 13 E HA -0.251 4.103 4.350 0.007 0.000 0.196 13 E C 1.912 178.439 176.600 -0.121 0.000 1.000 13 E CA 1.776 58.092 56.400 -0.140 0.000 0.804 13 E CB -0.146 29.539 29.700 -0.024 0.000 0.740 13 E HN 0.388 nan 8.360 nan 0.000 0.454 14 E N 0.155 120.328 120.200 -0.045 0.000 2.152 14 E HA -0.117 4.237 4.350 0.007 0.000 0.192 14 E C 1.924 178.511 176.600 -0.023 0.000 0.983 14 E CA 0.928 57.319 56.400 -0.016 0.000 0.818 14 E CB -0.289 29.418 29.700 0.012 0.000 0.758 14 E HN 0.418 nan 8.360 nan 0.000 0.467 15 A N 1.229 124.022 122.820 -0.044 0.000 1.930 15 A HA -0.111 4.213 4.320 0.007 0.000 0.217 15 A C 2.366 179.909 177.584 -0.069 0.000 1.175 15 A CA 0.939 52.962 52.037 -0.023 0.000 0.627 15 A CB -0.641 18.387 19.000 0.047 0.000 0.815 15 A HN 0.173 nan 8.150 nan 0.000 0.443 16 L N -1.079 120.009 121.223 -0.224 0.000 2.017 16 L HA -0.181 4.164 4.340 0.007 0.000 0.208 16 L C 2.819 179.730 176.870 0.069 0.000 1.073 16 L CA 1.529 56.279 54.840 -0.149 0.000 0.745 16 L CB -0.480 41.398 42.059 -0.303 0.000 0.894 16 L HN 0.320 nan 8.230 nan 0.000 0.432 17 R N -0.046 120.488 120.500 0.057 0.000 2.120 17 R HA -0.126 4.218 4.340 0.007 0.000 0.234 17 R C 2.331 178.738 176.300 0.179 0.000 1.123 17 R CA 1.145 57.372 56.100 0.212 0.000 0.975 17 R CB -0.471 29.896 30.300 0.111 0.000 0.866 17 R HN 0.361 nan 8.270 nan 0.000 0.446 18 A N 1.193 124.054 122.820 0.068 0.000 2.070 18 A HA -0.120 4.204 4.320 0.007 0.000 0.220 18 A C 1.646 179.213 177.584 -0.028 0.000 1.159 18 A CA 1.074 53.112 52.037 0.002 0.000 0.656 18 A CB -0.123 18.882 19.000 0.008 0.000 0.800 18 A HN 0.034 nan 8.150 nan 0.000 0.453 19 K N -0.198 120.242 120.400 0.067 0.000 2.442 19 K HA -0.072 4.252 4.320 0.007 0.000 0.198 19 K C 1.841 178.338 176.600 -0.173 0.000 1.042 19 K CA 0.844 57.197 56.287 0.109 0.000 0.958 19 K CB -0.680 31.958 32.500 0.230 0.000 0.766 19 K HN 0.492 nan 8.250 nan 0.000 0.474 20 G N 1.575 109.976 108.800 -0.666 0.000 2.535 20 G HA2 -0.217 3.747 3.960 0.007 0.000 0.218 20 G HA3 -0.217 3.747 3.960 0.007 0.000 0.218 20 G C 0.904 175.516 174.900 -0.480 0.000 1.122 20 G CA 0.411 44.742 45.100 -1.281 0.000 0.769 20 G HN 0.243 nan 8.290 nan 0.000 0.549 21 D N 0.505 120.660 120.400 -0.409 0.000 2.221 21 D HA -0.092 4.552 4.640 0.007 0.000 0.204 21 D C 1.239 177.203 176.300 -0.558 0.000 0.982 21 D CA 0.731 54.415 54.000 -0.527 0.000 0.857 21 D CB -0.230 40.096 40.800 -0.789 0.000 0.934 21 D HN 0.470 nan 8.370 nan 0.000 0.475 22 F N -0.912 119.028 119.950 -0.018 0.000 2.641 22 F HA 0.155 4.686 4.527 0.006 0.000 0.302 22 F C 0.538 176.499 175.800 0.268 0.000 1.098 22 F CA -0.914 57.111 58.000 0.041 0.000 1.318 22 F CB -0.598 38.358 39.000 -0.074 0.000 1.035 22 F HN -0.195 nan 8.300 nan 0.000 0.551 23 Y N 1.874 122.316 120.300 0.238 0.000 2.457 23 Y HA -0.024 4.531 4.550 0.008 0.000 0.341 23 Y C 2.255 178.469 175.900 0.524 0.000 1.240 23 Y CA -0.695 57.566 58.100 0.269 0.000 1.437 23 Y CB 0.450 38.948 38.460 0.062 0.000 1.328 23 Y HN 0.239 nan 8.280 nan 0.000 0.588 24 H N 3.096 122.104 119.070 -0.103 0.000 2.561 24 H HA -0.110 4.450 4.556 0.007 0.000 0.278 24 H C 1.841 177.126 175.328 -0.073 0.000 1.014 24 H CA 1.394 57.383 56.048 -0.099 0.000 1.211 24 H CB -1.017 28.573 29.762 -0.286 0.000 1.365 24 H HN 0.839 nan 8.280 nan 0.000 0.594 25 I N 0.766 121.314 120.570 -0.036 0.000 2.530 25 I HA -0.272 3.902 4.170 0.007 0.000 0.257 25 I C 1.332 177.323 176.117 -0.210 0.000 1.179 25 I CA 1.117 62.324 61.300 -0.155 0.000 1.440 25 I CB -0.163 37.735 38.000 -0.171 0.000 1.087 25 I HN 0.287 nan 8.210 nan 0.000 0.440 26 H N -1.345 117.847 119.070 0.204 0.000 2.539 26 H HA 0.119 4.679 4.556 0.006 0.000 0.269 26 H C 0.433 175.859 175.328 0.163 0.000 0.980 26 H CA 0.017 56.201 56.048 0.226 0.000 1.152 26 H CB -0.344 29.617 29.762 0.331 0.000 1.407 26 H HN 0.314 nan 8.280 nan 0.000 0.564 27 H N 2.428 121.365 119.070 -0.223 0.000 2.764 27 H HA 0.020 4.580 4.556 0.007 0.000 0.341 27 H C -1.655 173.545 175.328 -0.215 0.000 1.072 27 H CA -1.820 53.845 56.048 -0.638 0.000 1.444 27 H CB 1.723 30.778 29.762 -1.179 0.000 1.458 27 H HN -0.003 nan 8.280 nan 0.000 0.572 28 P HA -0.192 nan 4.420 nan 0.000 0.217 28 P C 1.105 178.489 177.300 0.140 0.000 1.148 28 P CA 1.292 64.398 63.100 0.010 0.000 0.828 28 P CB -0.157 31.508 31.700 -0.059 0.000 0.783 29 Y N -1.044 119.381 120.300 0.208 0.000 2.200 29 Y HA -0.244 4.310 4.550 0.007 0.000 0.290 29 Y C 2.507 178.413 175.900 0.009 0.000 1.137 29 Y CA 1.651 59.775 58.100 0.039 0.000 1.163 29 Y CB -0.387 38.008 38.460 -0.109 0.000 0.988 29 Y HN 0.025 nan 8.280 nan 0.000 0.518 30 H N -0.302 118.821 119.070 0.089 0.000 2.363 30 H HA -0.098 4.462 4.556 0.006 0.000 0.301 30 H C 2.349 177.669 175.328 -0.013 0.000 1.074 30 H CA 1.803 57.821 56.048 -0.051 0.000 1.354 30 H CB -0.487 29.169 29.762 -0.177 0.000 1.397 30 H HN 0.383 nan 8.280 nan 0.000 0.516 31 I N 0.244 120.889 120.570 0.126 0.000 2.208 31 I HA -0.283 3.892 4.170 0.007 0.000 0.245 31 I C 2.637 178.804 176.117 0.083 0.000 1.097 31 I CA 1.146 62.504 61.300 0.097 0.000 1.363 31 I CB -0.311 37.733 38.000 0.072 0.000 1.051 31 I HN 0.190 nan 8.210 nan 0.000 0.413 32 A N 0.596 123.426 122.820 0.017 0.000 1.902 32 A HA -0.209 4.115 4.320 0.007 0.000 0.217 32 A C 2.347 179.909 177.584 -0.037 0.000 1.181 32 A CA 1.600 53.609 52.037 -0.047 0.000 0.623 32 A CB -0.545 18.375 19.000 -0.132 0.000 0.818 32 A HN 0.338 nan 8.150 nan 0.000 0.443 33 M N -1.884 117.698 119.600 -0.030 0.000 2.086 33 M HA -0.152 4.332 4.480 0.007 0.000 0.261 33 M C 2.252 178.670 176.300 0.198 0.000 1.067 33 M CA 2.025 57.331 55.300 0.009 0.000 1.116 33 M CB -0.588 31.957 32.600 -0.091 0.000 1.348 33 M HN 0.675 nan 8.290 nan 0.000 0.407 34 H N 1.354 120.499 119.070 0.125 0.000 2.387 34 H HA -0.122 4.438 4.556 0.007 0.000 0.299 34 H C 1.538 176.936 175.328 0.116 0.000 1.090 34 H CA 2.113 58.265 56.048 0.173 0.000 1.332 34 H CB -0.077 29.730 29.762 0.075 0.000 1.386 34 H HN 0.479 nan 8.280 nan 0.000 0.516 35 N N -0.601 118.084 118.700 -0.026 0.000 2.322 35 N HA 0.092 4.836 4.740 0.007 0.000 0.194 35 N C 1.124 176.246 175.510 -0.647 0.000 1.126 35 N CA 0.691 53.613 53.050 -0.214 0.000 0.845 35 N CB 0.184 38.638 38.487 -0.056 0.000 0.976 35 N HN 0.470 nan 8.380 nan 0.000 0.475 36 G N -0.056 108.322 108.800 -0.704 0.000 2.132 36 G HA2 -0.311 3.653 3.960 0.007 0.000 0.234 36 G HA3 -0.311 3.653 3.960 0.007 0.000 0.234 36 G C 0.207 174.929 174.900 -0.296 0.000 0.989 36 G CA 0.247 44.822 45.100 -0.876 0.000 0.676 36 G HN 0.557 nan 8.290 nan 0.000 0.522 37 N N 0.147 118.762 118.700 -0.141 0.000 2.203 37 N HA 0.504 5.248 4.740 0.007 0.000 0.207 37 N C 1.016 176.495 175.510 -0.052 0.000 1.130 37 N CA 0.228 53.231 53.050 -0.078 0.000 0.861 37 N CB 0.607 39.040 38.487 -0.090 0.000 1.005 37 N HN 0.656 nan 8.380 nan 0.000 0.507 38 A N 1.023 123.828 122.820 -0.024 0.000 2.340 38 A HA 0.377 4.701 4.320 0.007 0.000 0.268 38 A C 0.753 178.284 177.584 -0.087 0.000 1.100 38 A CA -0.441 51.512 52.037 -0.141 0.000 0.803 38 A CB 0.185 19.006 19.000 -0.298 0.000 1.043 38 A HN 0.237 nan 8.150 nan 0.000 0.488 39 T N -0.802 113.680 114.554 -0.121 0.000 2.882 39 T HA 0.290 4.644 4.350 0.007 0.000 0.287 39 T C 1.237 175.864 174.700 -0.121 0.000 1.014 39 T CA -0.049 61.999 62.100 -0.086 0.000 1.049 39 T CB 0.833 69.655 68.868 -0.076 0.000 1.001 39 T HN 0.780 nan 8.240 nan 0.000 0.525 40 R N 0.764 121.196 120.500 -0.113 0.000 2.113 40 R HA -0.227 4.117 4.340 0.007 0.000 0.244 40 R C 2.176 178.399 176.300 -0.129 0.000 1.142 40 R CA 2.251 58.263 56.100 -0.147 0.000 0.953 40 R CB -0.469 29.594 30.300 -0.395 0.000 0.860 40 R HN 0.942 nan 8.270 nan 0.000 0.438 41 E N 0.170 120.289 120.200 -0.136 0.000 2.077 41 E HA -0.257 4.098 4.350 0.007 0.000 0.193 41 E C 2.020 178.501 176.600 -0.198 0.000 0.989 41 E CA 1.572 57.886 56.400 -0.143 0.000 0.800 41 E CB 0.014 29.665 29.700 -0.082 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.452 42 Q N 0.136 119.862 119.800 -0.124 0.000 2.124 42 Q HA -0.125 4.219 4.340 0.007 0.000 0.202 42 Q C 2.270 178.276 176.000 0.009 0.000 0.977 42 Q CA 1.472 57.244 55.803 -0.051 0.000 0.850 42 Q CB -0.022 28.639 28.738 -0.127 0.000 0.901 42 Q HN 0.395 nan 8.270 nan 0.000 0.429 43 I N 0.450 120.963 120.570 -0.096 0.000 2.202 43 I HA -0.299 3.875 4.170 0.007 0.000 0.242 43 I C 2.343 178.511 176.117 0.085 0.000 1.091 43 I CA 1.235 62.492 61.300 -0.072 0.000 1.368 43 I CB -0.244 37.571 38.000 -0.308 0.000 1.058 43 I HN 0.245 nan 8.210 nan 0.000 0.410 44 Q N 0.499 120.292 119.800 -0.013 0.000 2.096 44 Q HA -0.176 4.168 4.340 0.007 0.000 0.204 44 Q C 2.352 178.309 176.000 -0.070 0.000 0.982 44 Q CA 1.719 57.504 55.803 -0.029 0.000 0.850 44 Q CB -0.488 28.190 28.738 -0.100 0.000 0.901 44 Q HN 0.659 nan 8.270 nan 0.000 0.422 45 G N 0.001 108.638 108.800 -0.272 0.000 2.422 45 G HA2 -0.268 3.696 3.960 0.007 0.000 0.218 45 G HA3 -0.268 3.696 3.960 0.007 0.000 0.218 45 G C 0.984 175.881 174.900 -0.005 0.000 1.146 45 G CA 0.521 45.338 45.100 -0.470 0.000 0.769 45 G HN 0.489 nan 8.290 nan 0.000 0.547 46 W N 1.005 122.295 121.300 -0.016 0.000 2.355 46 W HA -0.122 4.542 4.660 0.006 0.000 0.309 46 W C 2.446 179.126 176.519 0.268 0.000 1.206 46 W CA 1.873 59.303 57.345 0.142 0.000 1.284 46 W CB -0.291 29.325 29.460 0.261 0.000 1.145 46 W HN 0.027 nan 8.180 nan 0.000 0.502 47 V N 1.370 121.556 119.914 0.453 0.000 2.343 47 V HA -0.311 3.813 4.120 0.007 0.000 0.247 47 V C 2.462 178.775 176.094 0.365 0.000 1.051 47 V CA 2.185 64.724 62.300 0.399 0.000 1.036 47 V CB -1.731 30.258 31.823 0.277 0.000 0.654 47 V HN 0.368 nan 8.190 nan 0.000 0.451 48 A N -0.083 122.861 122.820 0.207 0.000 1.898 48 A HA -0.189 4.135 4.320 0.007 0.000 0.216 48 A C 2.135 179.848 177.584 0.215 0.000 1.181 48 A CA 1.810 53.970 52.037 0.205 0.000 0.620 48 A CB -0.568 18.523 19.000 0.152 0.000 0.819 48 A HN 0.591 nan 8.150 nan 0.000 0.442 49 N N -0.783 117.990 118.700 0.121 0.000 2.216 49 N HA -0.076 4.669 4.740 0.007 0.000 0.183 49 N C 1.769 177.259 175.510 -0.033 0.000 1.017 49 N CA 0.593 53.669 53.050 0.043 0.000 0.861 49 N CB -0.223 38.260 38.487 -0.007 0.000 0.986 49 N HN 0.235 nan 8.380 nan 0.000 0.428 50 R N 0.560 120.949 120.500 -0.184 0.000 2.193 50 R HA -0.049 4.295 4.340 0.007 0.000 0.229 50 R C 1.764 177.797 176.300 -0.445 0.000 1.110 50 R CA 0.256 56.127 56.100 -0.381 0.000 0.988 50 R CB -0.799 29.072 30.300 -0.715 0.000 0.871 50 R HN 0.242 nan 8.270 nan 0.000 0.458 51 F N 0.378 120.082 119.950 -0.409 0.000 2.202 51 F HA -0.272 4.259 4.527 0.007 0.000 0.301 51 F C 2.057 177.715 175.800 -0.237 0.000 1.082 51 F CA 1.158 58.893 58.000 -0.440 0.000 1.313 51 F CB -0.462 38.511 39.000 -0.044 0.000 1.024 51 F HN 0.023 nan 8.300 nan 0.000 0.495 52 Y N -0.982 119.209 120.300 -0.182 0.000 2.242 52 Y HA -0.275 4.279 4.550 0.007 0.000 0.291 52 Y C 2.371 178.136 175.900 -0.225 0.000 1.137 52 Y CA 2.060 60.035 58.100 -0.208 0.000 1.181 52 Y CB -0.952 37.454 38.460 -0.090 0.000 0.989 52 Y HN 0.213 nan 8.280 nan 0.000 0.527 53 Y N 0.787 120.931 120.300 -0.260 0.000 2.145 53 Y HA -0.280 4.274 4.550 0.006 0.000 0.286 53 Y C 2.360 178.000 175.900 -0.434 0.000 1.145 53 Y CA 2.098 60.025 58.100 -0.288 0.000 1.148 53 Y CB -0.450 37.878 38.460 -0.219 0.000 0.981 53 Y HN 0.133 nan 8.280 nan 0.000 0.507 54 Q N -0.502 118.969 119.800 -0.549 0.000 2.096 54 Q HA -0.162 4.182 4.340 0.007 0.000 0.204 54 Q C 2.288 177.865 176.000 -0.705 0.000 0.982 54 Q CA 2.260 57.648 55.803 -0.691 0.000 0.850 54 Q CB -1.332 26.922 28.738 -0.807 0.000 0.901 54 Q HN 0.685 nan 8.270 nan 0.000 0.422 55 T N -2.820 111.266 114.554 -0.779 0.000 3.085 55 T HA 0.003 4.358 4.350 0.007 0.000 0.263 55 T C 1.660 176.034 174.700 -0.543 0.000 1.127 55 T CA 1.243 62.939 62.100 -0.673 0.000 1.103 55 T CB -0.163 68.230 68.868 -0.791 0.000 0.921 55 T HN 0.091 nan 8.240 nan 0.000 0.510 56 T N 1.993 116.194 114.554 -0.589 0.000 3.054 56 T HA 0.222 4.576 4.350 0.007 0.000 0.259 56 T C 1.772 176.209 174.700 -0.438 0.000 1.092 56 T CA 0.006 61.813 62.100 -0.488 0.000 1.121 56 T CB -0.141 68.444 68.868 -0.473 0.000 0.912 56 T HN 0.230 nan 8.240 nan 0.000 0.489 57 I N 2.405 122.652 120.570 -0.538 0.000 2.127 57 I HA -0.100 4.074 4.170 0.007 0.000 0.241 57 I C -0.474 175.464 176.117 -0.300 0.000 1.075 57 I CA 1.326 62.338 61.300 -0.479 0.000 1.334 57 I CB -2.367 35.245 38.000 -0.648 0.000 1.040 57 I HN 0.171 nan 8.210 nan 0.000 0.405 58 P HA -0.129 nan 4.420 nan 0.000 0.218 58 P C 2.232 179.469 177.300 -0.104 0.000 1.149 58 P CA 1.388 64.416 63.100 -0.120 0.000 0.817 58 P CB -0.090 31.560 31.700 -0.083 0.000 0.785 59 L N 0.210 121.339 121.223 -0.157 0.000 2.017 59 L HA -0.190 4.154 4.340 0.007 0.000 0.208 59 L C 2.739 179.541 176.870 -0.114 0.000 1.073 59 L CA 2.131 56.894 54.840 -0.128 0.000 0.745 59 L CB -1.197 40.769 42.059 -0.154 0.000 0.894 59 L HN 0.065 nan 8.230 nan 0.000 0.432 60 K N -0.385 119.911 120.400 -0.174 0.000 2.097 60 K HA -0.144 4.180 4.320 0.007 0.000 0.205 60 K C 1.502 178.067 176.600 -0.060 0.000 1.050 60 K CA 1.618 57.794 56.287 -0.185 0.000 0.938 60 K CB -0.469 31.778 32.500 -0.422 0.000 0.718 60 K HN 0.146 nan 8.250 nan 0.000 0.442 61 D N 0.923 121.336 120.400 0.022 0.000 2.144 61 D HA -0.049 4.595 4.640 0.007 0.000 0.200 61 D C 1.933 178.340 176.300 0.178 0.000 0.978 61 D CA 1.598 55.746 54.000 0.247 0.000 0.833 61 D CB -0.205 40.730 40.800 0.225 0.000 0.961 61 D HN 0.403 nan 8.370 nan 0.000 0.470 62 A N 1.235 124.094 122.820 0.066 0.000 1.933 62 A HA -0.055 4.269 4.320 0.007 0.000 0.218 62 A C 2.333 179.914 177.584 -0.004 0.000 1.175 62 A CA 2.013 54.069 52.037 0.032 0.000 0.628 62 A CB -0.564 18.438 19.000 0.003 0.000 0.814 62 A HN 0.231 nan 8.150 nan 0.000 0.444 63 A N 0.041 122.847 122.820 -0.024 0.000 1.902 63 A HA -0.095 4.229 4.320 0.007 0.000 0.217 63 A C 2.107 179.653 177.584 -0.063 0.000 1.181 63 A CA 1.525 53.535 52.037 -0.045 0.000 0.623 63 A CB -0.607 18.360 19.000 -0.055 0.000 0.818 63 A HN 0.503 nan 8.150 nan 0.000 0.443 64 I N -0.595 119.934 120.570 -0.069 0.000 2.163 64 I HA -0.324 3.850 4.170 0.007 0.000 0.243 64 I C 2.748 178.747 176.117 -0.197 0.000 1.085 64 I CA 1.612 62.821 61.300 -0.152 0.000 1.347 64 I CB -0.344 37.494 38.000 -0.271 0.000 1.044 64 I HN 0.344 nan 8.210 nan 0.000 0.408 65 M N 0.176 119.690 119.600 -0.143 0.000 2.159 65 M HA -0.192 4.293 4.480 0.007 0.000 0.263 65 M C 2.526 178.745 176.300 -0.135 0.000 1.063 65 M CA 1.824 57.037 55.300 -0.145 0.000 1.110 65 M CB -0.650 31.934 32.600 -0.027 0.000 1.374 65 M HN 0.330 nan 8.290 nan 0.000 0.411 66 A N 0.405 123.172 122.820 -0.089 0.000 2.070 66 A HA -0.129 4.195 4.320 0.007 0.000 0.220 66 A C 1.592 179.126 177.584 -0.083 0.000 1.159 66 A CA 1.499 53.491 52.037 -0.075 0.000 0.656 66 A CB -0.533 18.437 19.000 -0.051 0.000 0.800 66 A HN 0.469 nan 8.150 nan 0.000 0.453 67 N N -1.523 117.121 118.700 -0.094 0.000 2.270 67 N HA 0.076 4.820 4.740 0.007 0.000 0.198 67 N C -0.484 174.968 175.510 -0.098 0.000 1.117 67 N CA 0.153 53.167 53.050 -0.059 0.000 0.845 67 N CB 0.127 38.602 38.487 -0.020 0.000 0.980 67 N HN 0.371 nan 8.380 nan 0.000 0.486 68 C N 2.406 121.530 119.300 -0.293 0.000 2.301 68 C HA 0.456 4.920 4.460 0.007 0.000 0.313 68 C C -1.610 173.086 174.990 -0.491 0.000 1.121 68 C CA -1.796 56.793 59.018 -0.714 0.000 1.507 68 C CB 0.233 27.398 27.740 -0.958 0.000 1.975 68 C HN 0.165 nan 8.230 nan 0.000 0.425 69 P HA 0.067 nan 4.420 nan 0.000 0.245 69 P C -0.240 176.946 177.300 -0.190 0.000 1.212 69 P CA 0.811 63.798 63.100 -0.188 0.000 0.774 69 P CB -0.178 31.477 31.700 -0.075 0.000 0.999 70 D N -0.235 119.975 120.400 -0.315 0.000 2.380 70 D HA 0.364 5.008 4.640 0.007 0.000 0.230 70 D C 1.338 177.520 176.300 -0.197 0.000 1.154 70 D CA -0.312 53.555 54.000 -0.222 0.000 0.859 70 D CB 0.748 41.397 40.800 -0.251 0.000 1.045 70 D HN -0.130 nan 8.370 nan 0.000 0.495 71 A N 3.768 126.521 122.820 -0.110 0.000 1.933 71 A HA -0.240 4.084 4.320 0.007 0.000 0.218 71 A C 1.944 179.494 177.584 -0.057 0.000 1.175 71 A CA 1.519 53.508 52.037 -0.079 0.000 0.628 71 A CB -0.556 18.415 19.000 -0.048 0.000 0.814 71 A HN 0.740 nan 8.150 nan 0.000 0.444 72 Q N -0.756 119.019 119.800 -0.041 0.000 2.030 72 Q HA -0.187 4.157 4.340 0.007 0.000 0.204 72 Q C 2.057 178.058 176.000 0.002 0.000 0.986 72 Q CA 2.370 58.166 55.803 -0.011 0.000 0.843 72 Q CB -0.326 28.420 28.738 0.013 0.000 0.904 72 Q HN 0.603 nan 8.270 nan 0.000 0.420 73 T N 0.585 115.127 114.554 -0.021 0.000 2.746 73 T HA -0.114 4.240 4.350 0.007 0.000 0.267 73 T C 1.717 176.453 174.700 0.061 0.000 1.039 73 T CA 1.363 63.484 62.100 0.034 0.000 1.142 73 T CB -0.165 68.571 68.868 -0.220 0.000 0.866 73 T HN 0.325 nan 8.240 nan 0.000 0.444 74 R N 0.753 121.217 120.500 -0.061 0.000 2.096 74 R HA 0.034 4.378 4.340 0.007 0.000 0.235 74 R C 2.699 179.039 176.300 0.066 0.000 1.127 74 R CA 0.998 57.100 56.100 0.004 0.000 0.968 74 R CB -0.201 30.056 30.300 -0.071 0.000 0.861 74 R HN 0.362 nan 8.270 nan 0.000 0.440 75 R N 0.733 121.251 120.500 0.029 0.000 2.096 75 R HA -0.117 4.227 4.340 0.007 0.000 0.235 75 R C 2.096 178.414 176.300 0.029 0.000 1.127 75 R CA 1.410 57.522 56.100 0.020 0.000 0.968 75 R CB -0.039 30.259 30.300 -0.003 0.000 0.861 75 R HN 0.199 nan 8.270 nan 0.000 0.440 76 K N -0.567 119.862 120.400 0.049 0.000 2.044 76 K HA -0.112 4.212 4.320 0.007 0.000 0.204 76 K C 1.858 178.531 176.600 0.122 0.000 1.049 76 K CA 0.779 57.075 56.287 0.015 0.000 0.945 76 K CB -0.146 32.250 32.500 -0.174 0.000 0.724 76 K HN 0.281 nan 8.250 nan 0.000 0.440 77 W N 1.477 122.826 121.300 0.081 0.000 2.374 77 W HA -0.165 4.498 4.660 0.005 0.000 0.288 77 W C 1.776 178.319 176.519 0.040 0.000 1.218 77 W CA 1.072 58.474 57.345 0.095 0.000 1.245 77 W CB -0.048 29.452 29.460 0.066 0.000 1.126 77 W HN -0.103 nan 8.180 nan 0.000 0.545 78 V N 1.113 121.112 119.914 0.141 0.000 2.720 78 V HA -0.290 3.834 4.120 0.007 0.000 0.256 78 V C 2.300 178.382 176.094 -0.020 0.000 1.082 78 V CA 2.397 64.735 62.300 0.064 0.000 1.101 78 V CB -0.383 31.472 31.823 0.053 0.000 0.693 78 V HN 0.134 nan 8.190 nan 0.000 0.479 79 Q N 0.486 120.254 119.800 -0.053 0.000 2.170 79 Q HA -0.206 4.138 4.340 0.007 0.000 0.203 79 Q C 2.134 178.063 176.000 -0.118 0.000 0.976 79 Q CA 1.878 57.629 55.803 -0.086 0.000 0.858 79 Q CB -0.288 28.396 28.738 -0.091 0.000 0.907 79 Q HN 0.659 nan 8.270 nan 0.000 0.433 80 R N -0.503 119.889 120.500 -0.179 0.000 2.081 80 R HA -0.077 4.267 4.340 0.007 0.000 0.235 80 R C 2.287 178.572 176.300 -0.026 0.000 1.131 80 R CA 1.685 57.687 56.100 -0.164 0.000 0.960 80 R CB -0.432 29.665 30.300 -0.337 0.000 0.856 80 R HN 0.325 nan 8.270 nan 0.000 0.436 81 I N 0.800 121.359 120.570 -0.018 0.000 2.179 81 I HA -0.294 3.880 4.170 0.007 0.000 0.242 81 I C 2.152 178.273 176.117 0.007 0.000 1.088 81 I CA 1.342 62.656 61.300 0.023 0.000 1.357 81 I CB -0.300 37.714 38.000 0.024 0.000 1.051 81 I HN 0.144 nan 8.210 nan 0.000 0.409 82 L N 0.177 121.378 121.223 -0.036 0.000 2.046 82 L HA -0.242 4.102 4.340 0.007 0.000 0.208 82 L C 2.196 179.027 176.870 -0.065 0.000 1.077 82 L CA 1.229 56.026 54.840 -0.071 0.000 0.747 82 L CB -0.847 41.153 42.059 -0.099 0.000 0.896 82 L HN 0.277 nan 8.230 nan 0.000 0.432 83 D N -0.630 119.716 120.400 -0.090 0.000 2.123 83 D HA -0.190 4.454 4.640 0.007 0.000 0.196 83 D C 2.068 178.277 176.300 -0.153 0.000 0.992 83 D CA 1.628 55.540 54.000 -0.148 0.000 0.833 83 D CB -0.197 40.456 40.800 -0.244 0.000 0.954 83 D HN 0.479 nan 8.370 nan 0.000 0.455 84 H N -0.160 118.927 119.070 0.028 0.000 2.372 84 H HA 0.002 4.562 4.556 0.006 0.000 0.301 84 H C 1.387 176.741 175.328 0.044 0.000 1.065 84 H CA 1.124 57.206 56.048 0.057 0.000 1.364 84 H CB 0.261 30.029 29.762 0.010 0.000 1.406 84 H HN -0.034 nan 8.280 nan 0.000 0.521 85 D N -0.459 120.011 120.400 0.118 0.000 2.289 85 D HA 0.134 4.778 4.640 0.007 0.000 0.207 85 D C 0.882 177.215 176.300 0.055 0.000 0.966 85 D CA 1.143 55.188 54.000 0.076 0.000 0.868 85 D CB 0.170 40.999 40.800 0.048 0.000 0.943 85 D HN 0.522 nan 8.370 nan 0.000 0.514 86 G N -0.553 108.260 108.800 0.022 0.000 2.662 86 G HA2 -0.029 3.935 3.960 0.007 0.000 0.686 86 G HA3 -0.029 3.935 3.960 0.007 0.000 0.686 86 G C -0.623 174.218 174.900 -0.099 0.000 1.271 86 G CA -0.345 44.753 45.100 -0.004 0.000 0.816 86 G HN 0.109 nan 8.290 nan 0.000 0.608 87 S N 0.647 116.271 115.700 -0.126 0.000 2.383 87 S HA 0.546 5.020 4.470 0.007 0.000 0.196 87 S C 0.209 174.746 174.600 -0.105 0.000 1.364 87 S CA -0.627 57.387 58.200 -0.311 0.000 1.212 87 S CB 1.025 64.054 63.200 -0.284 0.000 1.171 87 S HN 0.681 nan 8.310 nan 0.000 0.456 88 H N 2.015 121.094 119.070 0.014 0.000 2.373 88 H HA 0.228 4.788 4.556 0.007 0.000 0.290 88 H C 1.987 177.327 175.328 0.019 0.000 0.989 88 H CA 0.845 56.903 56.048 0.016 0.000 1.250 88 H CB 0.257 30.026 29.762 0.012 0.000 1.477 88 H HN 0.623 nan 8.280 nan 0.000 0.551 89 G N 0.352 109.241 108.800 0.148 0.000 3.042 89 G HA2 -0.024 3.940 3.960 0.007 0.000 0.212 89 G HA3 -0.024 3.940 3.960 0.007 0.000 0.212 89 G C 1.199 176.130 174.900 0.052 0.000 1.166 89 G CA -0.034 45.117 45.100 0.084 0.000 0.767 89 G HN 0.269 nan 8.290 nan 0.000 0.546 90 E N 0.017 120.245 120.200 0.047 0.000 2.021 90 E HA -0.021 4.333 4.350 0.007 0.000 0.200 90 E C 1.423 178.033 176.600 0.017 0.000 1.015 90 E CA 1.998 58.413 56.400 0.025 0.000 0.824 90 E CB 0.091 29.803 29.700 0.021 0.000 0.762 90 E HN 0.391 nan 8.360 nan 0.000 0.454 91 D N -4.267 116.152 120.400 0.031 0.000 1.831 91 D HA 0.160 4.804 4.640 0.007 0.000 0.046 91 D C -0.435 175.911 176.300 0.077 0.000 1.453 91 D CA 1.018 55.040 54.000 0.036 0.000 0.622 91 D CB -0.263 40.533 40.800 -0.007 0.000 3.230 91 D HN 0.387 nan 8.370 nan 0.000 0.191 92 G N -0.621 108.240 108.800 0.103 0.000 2.795 92 G HA2 0.171 4.135 3.960 0.007 0.000 0.664 92 G HA3 0.171 4.135 3.960 0.007 0.000 0.664 92 G C 0.857 175.899 174.900 0.237 0.000 1.381 92 G CA 0.212 45.392 45.100 0.133 0.000 0.853 92 G HN 0.828 nan 8.290 nan 0.000 0.545 93 G N -0.780 108.183 108.800 0.271 0.000 2.408 93 G HA2 0.049 4.013 3.960 0.007 0.000 0.217 93 G HA3 0.049 4.013 3.960 0.007 0.000 0.217 93 G C 1.899 177.066 174.900 0.445 0.000 1.150 93 G CA 1.527 46.935 45.100 0.514 0.000 0.776 93 G HN 0.824 nan 8.290 nan 0.000 0.542 94 I N 0.384 121.153 120.570 0.333 0.000 2.226 94 I HA -0.110 4.064 4.170 0.007 0.000 0.245 94 I C 2.728 179.048 176.117 0.338 0.000 1.100 94 I CA 0.921 62.392 61.300 0.286 0.000 1.374 94 I CB -0.084 38.011 38.000 0.158 0.000 1.057 94 I HN 0.083 nan 8.210 nan 0.000 0.413 95 E N 0.883 121.227 120.200 0.241 0.000 2.110 95 E HA -0.195 4.159 4.350 0.007 0.000 0.193 95 E C 2.318 179.012 176.600 0.157 0.000 0.988 95 E CA 1.425 57.927 56.400 0.170 0.000 0.804 95 E CB -0.222 29.539 29.700 0.101 0.000 0.745 95 E HN 0.501 nan 8.360 nan 0.000 0.458 96 A N 1.043 124.004 122.820 0.235 0.000 1.930 96 A HA -0.163 4.161 4.320 0.007 0.000 0.217 96 A C 2.014 179.696 177.584 0.163 0.000 1.175 96 A CA 0.924 53.117 52.037 0.259 0.000 0.627 96 A CB -0.943 18.406 19.000 0.582 0.000 0.815 96 A HN 0.424 nan 8.150 nan 0.000 0.443 97 W N 0.489 121.786 121.300 -0.005 0.000 2.388 97 W HA -0.106 4.558 4.660 0.007 0.000 0.294 97 W C 1.655 178.130 176.519 -0.073 0.000 1.212 97 W CA 1.427 58.711 57.345 -0.101 0.000 1.271 97 W CB -0.263 29.146 29.460 -0.084 0.000 1.126 97 W HN 0.322 nan 8.180 nan 0.000 0.535 98 L N 0.235 121.530 121.223 0.120 0.000 2.083 98 L HA -0.222 4.122 4.340 0.007 0.000 0.209 98 L C 2.700 179.511 176.870 -0.099 0.000 1.083 98 L CA 1.345 56.143 54.840 -0.070 0.000 0.752 98 L CB -0.721 41.317 42.059 -0.035 0.000 0.899 98 L HN -0.151 nan 8.230 nan 0.000 0.433 99 R N -0.509 119.947 120.500 -0.073 0.000 2.115 99 R HA -0.152 4.192 4.340 0.007 0.000 0.230 99 R C 2.190 178.394 176.300 -0.159 0.000 1.111 99 R CA 1.019 57.061 56.100 -0.097 0.000 0.976 99 R CB -0.443 29.809 30.300 -0.080 0.000 0.870 99 R HN 0.209 nan 8.270 nan 0.000 0.445 100 L N 0.679 121.741 121.223 -0.269 0.000 2.046 100 L HA -0.018 4.326 4.340 0.007 0.000 0.208 100 L C 2.106 178.811 176.870 -0.275 0.000 1.077 100 L CA 2.087 56.698 54.840 -0.382 0.000 0.747 100 L CB -1.021 40.593 42.059 -0.741 0.000 0.896 100 L HN 0.139 nan 8.230 nan 0.000 0.432 101 G N -0.901 107.743 108.800 -0.260 0.000 2.491 101 G HA2 -0.304 3.660 3.960 0.007 0.000 0.218 101 G HA3 -0.304 3.660 3.960 0.007 0.000 0.218 101 G C 1.445 176.291 174.900 -0.090 0.000 1.180 101 G CA 0.930 45.943 45.100 -0.145 0.000 0.774 101 G HN 0.559 nan 8.290 nan 0.000 0.562 102 E N 0.479 120.624 120.200 -0.091 0.000 2.153 102 E HA -0.035 4.319 4.350 0.007 0.000 0.194 102 E C 2.814 179.393 176.600 -0.034 0.000 0.988 102 E CA 0.700 57.069 56.400 -0.053 0.000 0.811 102 E CB -0.171 29.499 29.700 -0.050 0.000 0.746 102 E HN 0.440 nan 8.360 nan 0.000 0.466 103 A N 0.945 123.727 122.820 -0.062 0.000 2.119 103 A HA -0.080 4.244 4.320 0.007 0.000 0.217 103 A C 2.185 179.775 177.584 0.010 0.000 1.153 103 A CA 1.173 53.182 52.037 -0.048 0.000 0.692 103 A CB -0.180 18.743 19.000 -0.129 0.000 0.799 103 A HN 0.230 nan 8.150 nan 0.000 0.458 104 V N -4.797 115.133 119.914 0.027 0.000 3.376 104 V HA 0.592 4.716 4.120 0.007 0.000 0.313 104 V C 1.066 177.244 176.094 0.139 0.000 1.393 104 V CA 0.587 62.977 62.300 0.150 0.000 1.125 104 V CB -0.624 31.255 31.823 0.093 0.000 1.037 104 V HN 1.327 nan 8.190 nan 0.000 0.440 105 G N 0.689 109.529 108.800 0.067 0.000 2.157 105 G HA2 -0.194 3.770 3.960 0.007 0.000 0.239 105 G HA3 -0.194 3.770 3.960 0.007 0.000 0.239 105 G C -0.200 174.696 174.900 -0.006 0.000 0.982 105 G CA 0.204 45.319 45.100 0.025 0.000 0.650 105 G HN 0.567 nan 8.290 nan 0.000 0.527 106 L N 1.935 123.150 121.223 -0.013 0.000 2.325 106 L HA 0.633 4.978 4.340 0.007 0.000 0.279 106 L C 1.291 178.147 176.870 -0.023 0.000 1.054 106 L CA -0.394 54.434 54.840 -0.021 0.000 0.804 106 L CB 1.703 43.745 42.059 -0.029 0.000 1.200 106 L HN 0.374 nan 8.230 nan 0.000 0.436 107 S N 1.906 117.601 115.700 -0.010 0.000 2.614 107 S HA 0.257 4.731 4.470 0.007 0.000 0.265 107 S C 1.048 175.629 174.600 -0.033 0.000 1.303 107 S CA -0.582 57.610 58.200 -0.013 0.000 1.000 107 S CB 1.152 64.355 63.200 0.005 0.000 0.935 107 S HN 0.629 nan 8.310 nan 0.000 0.551 108 R N 0.593 121.069 120.500 -0.039 0.000 2.103 108 R HA -0.165 4.179 4.340 0.007 0.000 0.242 108 R C 1.881 178.158 176.300 -0.040 0.000 1.142 108 R CA 2.102 58.167 56.100 -0.058 0.000 0.960 108 R CB -0.692 29.589 30.300 -0.032 0.000 0.858 108 R HN 0.891 nan 8.270 nan 0.000 0.439 109 D N 0.408 120.807 120.400 -0.003 0.000 2.144 109 D HA -0.163 4.481 4.640 0.007 0.000 0.199 109 D C 1.271 177.594 176.300 0.037 0.000 0.984 109 D CA 1.302 55.315 54.000 0.020 0.000 0.834 109 D CB -0.061 40.754 40.800 0.026 0.000 0.955 109 D HN 0.090 nan 8.370 nan 0.000 0.465 110 D N -0.445 119.988 120.400 0.055 0.000 2.133 110 D HA -0.157 4.487 4.640 0.007 0.000 0.195 110 D C 1.987 178.368 176.300 0.135 0.000 0.997 110 D CA 0.762 54.847 54.000 0.141 0.000 0.840 110 D CB -0.158 40.725 40.800 0.139 0.000 0.947 110 D HN 0.270 nan 8.370 nan 0.000 0.452 111 L N -0.057 121.161 121.223 -0.007 0.000 2.102 111 L HA 0.018 4.362 4.340 0.007 0.000 0.202 111 L C 2.460 179.344 176.870 0.024 0.000 1.076 111 L CA 0.768 55.533 54.840 -0.125 0.000 0.761 111 L CB -0.505 41.175 42.059 -0.631 0.000 0.921 111 L HN 0.010 nan 8.230 nan 0.000 0.444 112 L N -0.858 120.378 121.223 0.022 0.000 2.141 112 L HA -0.168 4.176 4.340 0.007 0.000 0.209 112 L C 2.572 179.543 176.870 0.168 0.000 1.094 112 L CA 1.276 56.224 54.840 0.180 0.000 0.763 112 L CB -0.643 41.485 42.059 0.116 0.000 0.908 112 L HN 0.408 nan 8.230 nan 0.000 0.437 113 S N -0.720 115.044 115.700 0.106 0.000 2.447 113 S HA -0.194 4.280 4.470 0.007 0.000 0.233 113 S C 0.910 175.566 174.600 0.093 0.000 1.006 113 S CA 0.705 58.950 58.200 0.077 0.000 0.957 113 S CB -0.323 62.890 63.200 0.021 0.000 0.773 113 S HN 0.521 nan 8.310 nan 0.000 0.507 114 E N 0.375 120.664 120.200 0.148 0.000 2.539 114 E HA -0.292 4.062 4.350 0.007 0.000 0.253 114 E C 1.150 177.798 176.600 0.080 0.000 1.145 114 E CA 0.767 57.267 56.400 0.166 0.000 0.738 114 E CB -1.263 28.558 29.700 0.201 0.000 1.308 114 E HN 0.918 nan 8.360 nan 0.000 0.409 115 R N -0.125 120.362 120.500 -0.022 0.000 2.193 115 R HA -0.044 4.300 4.340 0.007 0.000 0.213 115 R C 1.333 177.656 176.300 0.038 0.000 1.055 115 R CA 1.057 57.102 56.100 -0.091 0.000 0.995 115 R CB -0.046 30.099 30.300 -0.258 0.000 0.893 115 R HN 0.297 nan 8.270 nan 0.000 0.459 116 H N 0.608 119.842 119.070 0.274 0.000 2.539 116 H HA 0.207 4.767 4.556 0.007 0.000 0.269 116 H C 0.026 175.483 175.328 0.216 0.000 0.980 116 H CA -0.059 56.199 56.048 0.350 0.000 1.152 116 H CB 0.417 30.324 29.762 0.242 0.000 1.407 116 H HN -0.051 nan 8.280 nan 0.000 0.564 117 V N 3.324 123.337 119.914 0.165 0.000 2.439 117 V HA -0.006 4.118 4.120 0.007 0.000 0.271 117 V C 0.783 176.604 176.094 -0.454 0.000 1.040 117 V CA -0.125 62.106 62.300 -0.114 0.000 1.002 117 V CB 0.415 32.092 31.823 -0.243 0.000 1.000 117 V HN 0.142 nan 8.190 nan 0.000 0.477 118 L N 8.548 129.426 121.223 -0.574 0.000 2.439 118 L HA 0.198 4.543 4.340 0.007 0.000 0.269 118 L C -0.885 175.505 176.870 -0.801 0.000 1.179 118 L CA -1.263 53.020 54.840 -0.929 0.000 0.828 118 L CB 0.487 42.129 42.059 -0.694 0.000 1.106 118 L HN 0.426 nan 8.230 nan 0.000 0.467 119 P HA -0.128 nan 4.420 nan 0.000 0.217 119 P C 1.363 178.151 177.300 -0.853 0.000 1.150 119 P CA 1.343 63.935 63.100 -0.846 0.000 0.832 119 P CB 0.102 31.502 31.700 -0.500 0.000 0.787 120 G N -0.083 108.441 108.800 -0.461 0.000 2.422 120 G HA2 -0.170 3.794 3.960 0.007 0.000 0.218 120 G HA3 -0.170 3.794 3.960 0.007 0.000 0.218 120 G C 1.661 176.431 174.900 -0.216 0.000 1.140 120 G CA 0.481 45.449 45.100 -0.220 0.000 0.775 120 G HN 0.168 nan 8.290 nan 0.000 0.545 121 V N 0.556 120.285 119.914 -0.308 0.000 2.307 121 V HA -0.136 3.988 4.120 0.007 0.000 0.245 121 V C 2.754 178.724 176.094 -0.207 0.000 1.045 121 V CA 2.041 64.202 62.300 -0.231 0.000 1.024 121 V CB -0.479 31.195 31.823 -0.250 0.000 0.651 121 V HN 0.406 nan 8.190 nan 0.000 0.449 122 R N -0.394 119.842 120.500 -0.440 0.000 2.096 122 R HA -0.213 4.131 4.340 0.007 0.000 0.240 122 R C 2.225 178.496 176.300 -0.050 0.000 1.139 122 R CA 2.235 58.060 56.100 -0.457 0.000 0.952 122 R CB -0.340 29.518 30.300 -0.736 0.000 0.854 122 R HN 0.439 nan 8.270 nan 0.000 0.436 123 F N 0.316 120.271 119.950 0.009 0.000 2.234 123 F HA 0.043 4.574 4.527 0.006 0.000 0.299 123 F C 2.481 178.336 175.800 0.090 0.000 1.087 123 F CA 0.715 58.757 58.000 0.070 0.000 1.340 123 F CB -1.028 38.004 39.000 0.053 0.000 1.031 123 F HN 0.160 nan 8.300 nan 0.000 0.500 124 A N 0.053 122.999 122.820 0.210 0.000 1.873 124 A HA -0.079 4.245 4.320 0.007 0.000 0.215 124 A C 2.410 180.098 177.584 0.173 0.000 1.186 124 A CA 1.801 53.921 52.037 0.138 0.000 0.616 124 A CB -1.174 17.848 19.000 0.036 0.000 0.823 124 A HN 0.155 nan 8.150 nan 0.000 0.442 125 V N 0.675 120.722 119.914 0.222 0.000 2.427 125 V HA -0.214 3.910 4.120 0.007 0.000 0.248 125 V C 2.058 178.343 176.094 0.319 0.000 1.051 125 V CA 2.241 64.733 62.300 0.320 0.000 1.048 125 V CB -0.828 31.241 31.823 0.410 0.000 0.666 125 V HN 0.471 nan 8.190 nan 0.000 0.456 126 D N 0.540 121.139 120.400 0.332 0.000 2.178 126 D HA -0.098 4.546 4.640 0.007 0.000 0.201 126 D C 2.219 178.693 176.300 0.291 0.000 0.980 126 D CA 1.483 55.661 54.000 0.297 0.000 0.842 126 D CB -0.312 40.684 40.800 0.327 0.000 0.948 126 D HN 0.431 nan 8.370 nan 0.000 0.472 127 A N 0.106 123.115 122.820 0.316 0.000 1.940 127 A HA -0.238 4.086 4.320 0.007 0.000 0.219 127 A C 2.129 180.029 177.584 0.528 0.000 1.176 127 A CA 1.084 53.348 52.037 0.378 0.000 0.631 127 A CB -0.873 18.345 19.000 0.363 0.000 0.814 127 A HN 0.276 nan 8.150 nan 0.000 0.446 128 Y N -0.021 120.443 120.300 0.274 0.000 2.163 128 Y HA -0.131 4.423 4.550 0.006 0.000 0.288 128 Y C 2.028 178.100 175.900 0.286 0.000 1.136 128 Y CA 1.397 59.669 58.100 0.286 0.000 1.147 128 Y CB -0.736 37.815 38.460 0.153 0.000 0.987 128 Y HN 0.253 nan 8.280 nan 0.000 0.509 129 L N 1.059 122.405 121.223 0.206 0.000 2.046 129 L HA -0.217 4.127 4.340 0.007 0.000 0.208 129 L C 2.100 179.040 176.870 0.117 0.000 1.077 129 L CA 2.437 57.305 54.840 0.048 0.000 0.747 129 L CB -1.367 40.701 42.059 0.014 0.000 0.896 129 L HN 0.326 nan 8.230 nan 0.000 0.432 130 N N -1.078 117.740 118.700 0.197 0.000 2.120 130 N HA -0.298 4.446 4.740 0.007 0.000 0.188 130 N C 1.868 177.485 175.510 0.179 0.000 1.024 130 N CA 1.848 54.999 53.050 0.168 0.000 0.852 130 N CB -0.499 38.101 38.487 0.189 0.000 1.003 130 N HN 0.425 nan 8.380 nan 0.000 0.424 131 F N 0.903 120.947 119.950 0.156 0.000 2.102 131 F HA -0.026 4.504 4.527 0.006 0.000 0.298 131 F C 2.193 178.038 175.800 0.074 0.000 1.105 131 F CA 1.550 59.614 58.000 0.107 0.000 1.239 131 F CB -0.741 38.384 39.000 0.209 0.000 0.991 131 F HN 0.135 nan 8.300 nan 0.000 0.474 132 A N 0.471 123.367 122.820 0.126 0.000 1.978 132 A HA -0.206 4.118 4.320 0.007 0.000 0.220 132 A C 2.314 179.833 177.584 -0.107 0.000 1.170 132 A CA 1.789 53.803 52.037 -0.038 0.000 0.636 132 A CB -0.702 18.266 19.000 -0.053 0.000 0.810 132 A HN 0.487 nan 8.150 nan 0.000 0.448 133 R N -1.179 119.280 120.500 -0.068 0.000 2.115 133 R HA 0.019 4.363 4.340 0.007 0.000 0.226 133 R C 2.209 178.449 176.300 -0.100 0.000 1.100 133 R CA 1.332 57.393 56.100 -0.066 0.000 0.980 133 R CB -0.119 30.165 30.300 -0.026 0.000 0.875 133 R HN 0.468 nan 8.270 nan 0.000 0.445 134 R N -0.381 120.029 120.500 -0.150 0.000 2.225 134 R HA 0.252 4.596 4.340 0.007 0.000 0.194 134 R C 0.543 176.696 176.300 -0.246 0.000 0.957 134 R CA 0.177 56.182 56.100 -0.157 0.000 1.042 134 R CB 0.507 30.741 30.300 -0.109 0.000 1.004 134 R HN 0.025 nan 8.270 nan 0.000 0.509 135 A N 1.408 123.954 122.820 -0.456 0.000 2.313 135 A HA 0.252 4.576 4.320 0.007 0.000 0.261 135 A C 0.641 178.029 177.584 -0.326 0.000 1.090 135 A CA -0.585 51.126 52.037 -0.543 0.000 0.807 135 A CB 0.178 18.460 19.000 -1.196 0.000 1.055 135 A HN 0.542 nan 8.150 nan 0.000 0.492 136 C N 2.254 121.396 119.300 -0.264 0.000 2.665 136 C HA 0.120 4.584 4.460 0.007 0.000 0.416 136 C C 1.648 176.475 174.990 -0.272 0.000 1.305 136 C CA -0.162 58.720 59.018 -0.226 0.000 1.903 136 C CB -0.821 26.769 27.740 -0.250 0.000 2.704 136 C HN 1.025 nan 8.230 nan 0.000 0.629 137 W N 2.365 123.507 121.300 -0.265 0.000 2.325 137 W HA -0.157 4.506 4.660 0.005 0.000 0.299 137 W C 1.537 177.835 176.519 -0.368 0.000 1.215 137 W CA 1.583 58.741 57.345 -0.311 0.000 1.244 137 W CB -1.241 28.041 29.460 -0.296 0.000 1.140 137 W HN 0.789 nan 8.180 nan 0.000 0.523 138 Q N 1.049 120.159 119.800 -1.150 0.000 2.050 138 Q HA -0.164 4.180 4.340 0.007 0.000 0.202 138 Q C 2.235 177.849 176.000 -0.643 0.000 0.980 138 Q CA 2.538 57.592 55.803 -1.249 0.000 0.840 138 Q CB -0.613 26.960 28.738 -1.942 0.000 0.898 138 Q HN 0.439 nan 8.270 nan 0.000 0.424 139 E N 0.062 119.961 120.200 -0.502 0.000 2.077 139 E HA -0.183 4.171 4.350 0.007 0.000 0.193 139 E C 1.951 178.618 176.600 0.112 0.000 0.989 139 E CA 0.971 57.304 56.400 -0.111 0.000 0.800 139 E CB -0.180 29.511 29.700 -0.015 0.000 0.746 139 E HN 0.396 nan 8.360 nan 0.000 0.452 140 A N 1.403 124.213 122.820 -0.017 0.000 1.898 140 A HA -0.068 4.256 4.320 0.007 0.000 0.216 140 A C 2.379 180.055 177.584 0.153 0.000 1.181 140 A CA 1.553 53.671 52.037 0.135 0.000 0.620 140 A CB -0.565 18.389 19.000 -0.076 0.000 0.819 140 A HN 0.288 nan 8.150 nan 0.000 0.442 141 A N -1.015 121.771 122.820 -0.056 0.000 1.902 141 A HA -0.187 4.138 4.320 0.007 0.000 0.217 141 A C 2.205 179.890 177.584 0.169 0.000 1.181 141 A CA 1.734 53.691 52.037 -0.132 0.000 0.623 141 A CB -1.208 17.487 19.000 -0.508 0.000 0.818 141 A HN 0.601 nan 8.150 nan 0.000 0.443 142 C N 0.327 119.692 119.300 0.109 0.000 2.481 142 C HA 0.019 4.483 4.460 0.007 0.000 0.275 142 C C 3.046 178.167 174.990 0.219 0.000 1.419 142 C CA 0.873 59.987 59.018 0.160 0.000 1.773 142 C CB -1.310 26.498 27.740 0.114 0.000 1.862 142 C HN 0.784 nan 8.230 nan 0.000 0.530 143 S N 1.532 117.411 115.700 0.298 0.000 2.547 143 S HA -0.106 4.368 4.470 0.007 0.000 0.235 143 S C 1.642 176.434 174.600 0.319 0.000 0.980 143 S CA 1.264 59.655 58.200 0.319 0.000 0.941 143 S CB -0.630 62.849 63.200 0.464 0.000 0.763 143 S HN 0.759 nan 8.310 nan 0.000 0.532 144 S N 1.528 117.446 115.700 0.364 0.000 2.507 144 S HA 0.137 4.611 4.470 0.007 0.000 0.235 144 S C 1.481 176.183 174.600 0.169 0.000 0.988 144 S CA 0.326 58.722 58.200 0.328 0.000 0.944 144 S CB -0.795 62.625 63.200 0.365 0.000 0.762 144 S HN 0.568 nan 8.310 nan 0.000 0.526 145 L N 2.378 123.668 121.223 0.112 0.000 2.610 145 L HA 0.009 4.353 4.340 0.007 0.000 0.232 145 L C 2.641 179.405 176.870 -0.176 0.000 1.149 145 L CA 0.990 55.815 54.840 -0.026 0.000 0.872 145 L CB -0.915 41.128 42.059 -0.026 0.000 0.992 145 L HN 0.569 nan 8.230 nan 0.000 0.447 146 T N -3.889 110.641 114.554 -0.040 0.000 2.897 146 T HA -0.218 4.136 4.350 0.007 0.000 0.271 146 T C 1.426 176.007 174.700 -0.199 0.000 1.084 146 T CA 0.988 63.065 62.100 -0.037 0.000 1.123 146 T CB -0.238 68.785 68.868 0.258 0.000 0.865 146 T HN 0.412 nan 8.240 nan 0.000 0.496 147 E N 0.961 121.107 120.200 -0.090 0.000 2.273 147 E HA -0.073 4.281 4.350 0.007 0.000 0.198 147 E C 1.950 178.404 176.600 -0.243 0.000 1.002 147 E CA 0.844 57.206 56.400 -0.062 0.000 0.828 147 E CB -0.519 29.191 29.700 0.017 0.000 0.747 147 E HN 0.560 nan 8.360 nan 0.000 0.491 148 L N -0.310 120.589 121.223 -0.540 0.000 2.129 148 L HA -0.209 4.135 4.340 0.007 0.000 0.212 148 L C 1.681 178.206 176.870 -0.576 0.000 1.087 148 L CA 1.131 55.570 54.840 -0.668 0.000 0.757 148 L CB -0.261 41.172 42.059 -1.043 0.000 0.896 148 L HN 0.169 nan 8.230 nan 0.000 0.434 149 F N -1.450 118.311 119.950 -0.315 0.000 2.749 149 F HA 0.240 4.771 4.527 0.007 0.000 0.300 149 F C 2.173 177.780 175.800 -0.322 0.000 1.103 149 F CA 0.186 57.869 58.000 -0.529 0.000 1.342 149 F CB -0.958 37.279 39.000 -1.272 0.000 1.098 149 F HN -0.083 nan 8.300 nan 0.000 0.586 150 A N 0.972 123.786 122.820 -0.011 0.000 1.898 150 A HA 0.052 4.376 4.320 0.007 0.000 0.214 150 A C -0.167 177.502 177.584 0.141 0.000 1.183 150 A CA 0.966 53.101 52.037 0.164 0.000 0.622 150 A CB -1.733 17.422 19.000 0.258 0.000 0.824 150 A HN 0.159 nan 8.150 nan 0.000 0.444 151 P HA -0.229 nan 4.420 nan 0.000 0.216 151 P C 1.667 179.022 177.300 0.091 0.000 1.150 151 P CA 1.674 64.868 63.100 0.156 0.000 0.843 151 P CB -0.081 31.663 31.700 0.072 0.000 0.787 152 Q N -0.661 119.174 119.800 0.059 0.000 2.084 152 Q HA -0.175 4.169 4.340 0.007 0.000 0.202 152 Q C 2.087 178.081 176.000 -0.010 0.000 0.978 152 Q CA 1.311 57.132 55.803 0.029 0.000 0.844 152 Q CB -0.563 28.199 28.738 0.039 0.000 0.898 152 Q HN 0.219 nan 8.270 nan 0.000 0.426 153 I N -0.001 120.567 120.570 -0.003 0.000 2.353 153 I HA -0.261 3.913 4.170 0.007 0.000 0.248 153 I C 1.956 177.914 176.117 -0.265 0.000 1.119 153 I CA 0.776 61.998 61.300 -0.131 0.000 1.417 153 I CB -0.098 37.864 38.000 -0.063 0.000 1.078 153 I HN 0.339 nan 8.210 nan 0.000 0.421 154 H N -0.127 118.882 119.070 -0.101 0.000 2.353 154 H HA -0.221 4.339 4.556 0.006 0.000 0.300 154 H C 2.043 177.231 175.328 -0.232 0.000 1.090 154 H CA 1.742 57.665 56.048 -0.209 0.000 1.327 154 H CB -0.341 29.413 29.762 -0.013 0.000 1.383 154 H HN 0.361 nan 8.280 nan 0.000 0.508 155 Q N 1.104 120.900 119.800 -0.008 0.000 2.119 155 Q HA -0.110 4.234 4.340 0.007 0.000 0.201 155 Q C 2.511 178.458 176.000 -0.089 0.000 0.972 155 Q CA 1.677 57.455 55.803 -0.042 0.000 0.847 155 Q CB -0.191 28.538 28.738 -0.017 0.000 0.903 155 Q HN 0.443 nan 8.270 nan 0.000 0.433 156 S N -0.335 115.301 115.700 -0.106 0.000 2.383 156 S HA -0.221 4.253 4.470 0.007 0.000 0.229 156 S C 1.880 176.426 174.600 -0.091 0.000 1.030 156 S CA 1.170 59.337 58.200 -0.055 0.000 1.002 156 S CB -0.320 62.802 63.200 -0.130 0.000 0.829 156 S HN 0.453 nan 8.310 nan 0.000 0.467 157 R N 0.892 121.166 120.500 -0.376 0.000 2.073 157 R HA 0.213 4.557 4.340 0.007 0.000 0.229 157 R C 2.481 178.501 176.300 -0.466 0.000 1.120 157 R CA 1.363 56.998 56.100 -0.775 0.000 0.967 157 R CB -0.725 28.659 30.300 -1.527 0.000 0.862 157 R HN 0.383 nan 8.270 nan 0.000 0.436 158 L N 0.945 122.000 121.223 -0.279 0.000 2.079 158 L HA -0.232 4.112 4.340 0.007 0.000 0.210 158 L C 1.616 178.368 176.870 -0.198 0.000 1.081 158 L CA 1.177 55.901 54.840 -0.193 0.000 0.752 158 L CB -0.420 41.576 42.059 -0.105 0.000 0.896 158 L HN 0.168 nan 8.230 nan 0.000 0.433 159 D N -0.975 119.346 120.400 -0.132 0.000 2.137 159 D HA -0.101 4.543 4.640 0.007 0.000 0.202 159 D C 2.397 178.623 176.300 -0.122 0.000 0.970 159 D CA 1.655 55.593 54.000 -0.103 0.000 0.837 159 D CB 0.057 40.831 40.800 -0.044 0.000 0.981 159 D HN 0.355 nan 8.370 nan 0.000 0.475 160 S N -1.055 114.595 115.700 -0.084 0.000 2.468 160 S HA -0.040 4.434 4.470 0.007 0.000 0.226 160 S C 1.874 176.469 174.600 -0.008 0.000 1.051 160 S CA -0.225 57.894 58.200 -0.136 0.000 0.943 160 S CB -0.517 62.555 63.200 -0.213 0.000 0.810 160 S HN 0.130 nan 8.310 nan 0.000 0.509 161 W N 2.854 124.112 121.300 -0.070 0.000 2.358 161 W HA 0.238 4.902 4.660 0.007 0.000 0.303 161 W C -1.169 175.328 176.519 -0.036 0.000 1.208 161 W CA 0.297 57.697 57.345 0.091 0.000 1.274 161 W CB -2.041 27.629 29.460 0.351 0.000 1.138 161 W HN 0.356 nan 8.180 nan 0.000 0.515 162 P HA -0.196 nan 4.420 nan 0.000 0.216 162 P C 1.244 178.474 177.300 -0.116 0.000 1.150 162 P CA 2.302 65.392 63.100 -0.017 0.000 0.837 162 P CB -0.103 31.504 31.700 -0.154 0.000 0.786 163 Q N -1.782 117.872 119.800 -0.243 0.000 2.079 163 Q HA -0.165 4.179 4.340 0.007 0.000 0.200 163 Q C 1.898 177.694 176.000 -0.340 0.000 0.974 163 Q CA 1.159 56.764 55.803 -0.330 0.000 0.840 163 Q CB -0.616 27.808 28.738 -0.523 0.000 0.898 163 Q HN 0.463 nan 8.270 nan 0.000 0.430 164 H N -1.540 117.311 119.070 -0.365 0.000 2.520 164 H HA 0.077 4.637 4.556 0.007 0.000 0.279 164 H C 0.040 174.959 175.328 -0.681 0.000 0.990 164 H CA 0.711 56.376 56.048 -0.638 0.000 1.288 164 H CB 0.513 29.605 29.762 -1.116 0.000 1.446 164 H HN 0.240 nan 8.280 nan 0.000 0.538 165 Y N 0.805 121.049 120.300 -0.094 0.000 2.470 165 Y HA 0.277 4.831 4.550 0.007 0.000 0.352 165 Y C -1.844 173.718 175.900 -0.562 0.000 0.967 165 Y CA -2.980 54.837 58.100 -0.471 0.000 1.121 165 Y CB 0.795 38.770 38.460 -0.809 0.000 1.149 165 Y HN 0.039 nan 8.280 nan 0.000 0.641 166 P HA -0.146 nan 4.420 nan 0.000 0.228 166 P C 1.290 178.600 177.300 0.017 0.000 1.151 166 P CA 1.311 64.395 63.100 -0.026 0.000 0.770 166 P CB -0.028 31.702 31.700 0.049 0.000 0.786 167 W N -0.365 120.997 121.300 0.103 0.000 2.699 167 W HA 0.150 4.814 4.660 0.007 0.000 0.249 167 W C 0.358 176.916 176.519 0.066 0.000 1.280 167 W CA -0.411 56.975 57.345 0.068 0.000 1.345 167 W CB -1.397 28.087 29.460 0.039 0.000 1.128 167 W HN -0.173 nan 8.180 nan 0.000 0.642 168 I N 3.840 124.198 120.570 -0.353 0.000 2.436 168 I HA 0.002 4.176 4.170 0.007 0.000 0.289 168 I C 0.768 176.868 176.117 -0.028 0.000 1.083 168 I CA 0.083 61.230 61.300 -0.256 0.000 1.372 168 I CB 0.368 38.116 38.000 -0.419 0.000 1.408 168 I HN -0.375 nan 8.210 nan 0.000 0.516 169 K N 5.503 125.903 120.400 0.001 0.000 2.319 169 K HA 0.027 4.351 4.320 0.007 0.000 0.265 169 K C 0.900 177.544 176.600 0.074 0.000 1.000 169 K CA -0.097 56.219 56.287 0.049 0.000 0.943 169 K CB 0.607 33.126 32.500 0.032 0.000 0.950 169 K HN 0.431 nan 8.250 nan 0.000 0.485 170 E N 1.697 121.988 120.200 0.151 0.000 2.110 170 E HA -0.182 4.172 4.350 0.007 0.000 0.193 170 E C 1.416 178.149 176.600 0.222 0.000 0.988 170 E CA 1.360 57.918 56.400 0.263 0.000 0.804 170 E CB -0.048 29.749 29.700 0.162 0.000 0.745 170 E HN 0.510 nan 8.360 nan 0.000 0.458 171 E N 0.121 120.378 120.200 0.094 0.000 2.209 171 E HA -0.098 4.257 4.350 0.007 0.000 0.196 171 E C 2.089 178.696 176.600 0.011 0.000 0.993 171 E CA 1.135 57.568 56.400 0.056 0.000 0.819 171 E CB -0.637 29.062 29.700 -0.001 0.000 0.745 171 E HN 0.394 nan 8.360 nan 0.000 0.477 172 G N -0.295 108.440 108.800 -0.108 0.000 2.462 172 G HA2 -0.270 3.694 3.960 0.007 0.000 0.220 172 G HA3 -0.270 3.694 3.960 0.007 0.000 0.220 172 G C 0.803 175.467 174.900 -0.393 0.000 1.121 172 G CA 0.653 45.575 45.100 -0.296 0.000 0.758 172 G HN 0.298 nan 8.290 nan 0.000 0.559 173 Y N -1.051 119.230 120.300 -0.031 0.000 2.490 173 Y HA 0.268 4.822 4.550 0.007 0.000 0.281 173 Y C 1.938 177.817 175.900 -0.035 0.000 1.174 173 Y CA -0.938 57.133 58.100 -0.047 0.000 1.295 173 Y CB -0.309 38.190 38.460 0.064 0.000 1.062 173 Y HN 0.237 nan 8.280 nan 0.000 0.522 174 F N -0.235 119.707 119.950 -0.012 0.000 2.134 174 F HA -0.269 4.262 4.527 0.007 0.000 0.299 174 F C 2.185 177.969 175.800 -0.027 0.000 1.097 174 F CA 1.347 59.347 58.000 -0.001 0.000 1.264 174 F CB -0.534 38.468 39.000 0.003 0.000 1.001 174 F HN 0.109 nan 8.300 nan 0.000 0.479 175 F N 0.242 120.149 119.950 -0.072 0.000 2.069 175 F HA -0.232 4.299 4.527 0.007 0.000 0.298 175 F C 1.901 177.597 175.800 -0.172 0.000 1.113 175 F CA 1.781 59.712 58.000 -0.116 0.000 1.214 175 F CB -0.840 38.130 39.000 -0.051 0.000 0.978 175 F HN -0.037 nan 8.300 nan 0.000 0.474 176 F N 0.846 120.759 119.950 -0.063 0.000 2.134 176 F HA -0.125 4.406 4.527 0.006 0.000 0.299 176 F C 2.521 178.094 175.800 -0.379 0.000 1.097 176 F CA 1.386 59.243 58.000 -0.239 0.000 1.264 176 F CB -1.445 37.581 39.000 0.042 0.000 1.001 176 F HN -0.096 nan 8.300 nan 0.000 0.479 177 R N 0.385 120.817 120.500 -0.113 0.000 2.083 177 R HA -0.174 4.170 4.340 0.007 0.000 0.237 177 R C 2.483 178.566 176.300 -0.363 0.000 1.137 177 R CA 1.887 57.860 56.100 -0.211 0.000 0.951 177 R CB -0.998 29.176 30.300 -0.209 0.000 0.851 177 R HN 0.427 nan 8.270 nan 0.000 0.434 178 S N 0.748 116.106 115.700 -0.570 0.000 2.382 178 S HA -0.098 4.376 4.470 0.007 0.000 0.228 178 S C 1.891 176.213 174.600 -0.463 0.000 1.027 178 S CA 0.745 58.603 58.200 -0.571 0.000 0.991 178 S CB -0.114 62.671 63.200 -0.691 0.000 0.823 178 S HN 0.167 nan 8.310 nan 0.000 0.469 179 R N 1.284 121.429 120.500 -0.591 0.000 2.235 179 R HA 0.270 4.614 4.340 0.007 0.000 0.213 179 R C 2.173 178.321 176.300 -0.253 0.000 1.059 179 R CA 0.463 56.264 56.100 -0.498 0.000 0.997 179 R CB -1.234 28.579 30.300 -0.812 0.000 0.884 179 R HN 0.502 nan 8.270 nan 0.000 0.462 180 L N 0.728 121.824 121.223 -0.212 0.000 2.079 180 L HA -0.197 4.147 4.340 0.007 0.000 0.210 180 L C 2.378 179.197 176.870 -0.086 0.000 1.081 180 L CA 1.885 56.671 54.840 -0.091 0.000 0.752 180 L CB -0.541 41.470 42.059 -0.080 0.000 0.896 180 L HN 0.241 nan 8.230 nan 0.000 0.433 181 S N -1.424 114.202 115.700 -0.123 0.000 2.404 181 S HA -0.094 4.380 4.470 0.007 0.000 0.223 181 S C 1.855 176.396 174.600 -0.099 0.000 1.040 181 S CA 0.037 58.177 58.200 -0.099 0.000 0.957 181 S CB -0.215 62.923 63.200 -0.103 0.000 0.826 181 S HN 0.401 nan 8.310 nan 0.000 0.491 182 Q N 1.536 121.256 119.800 -0.135 0.000 2.084 182 Q HA 0.022 4.366 4.340 0.007 0.000 0.202 182 Q C 2.578 178.528 176.000 -0.083 0.000 0.978 182 Q CA 1.515 57.243 55.803 -0.126 0.000 0.844 182 Q CB -0.576 28.055 28.738 -0.179 0.000 0.898 182 Q HN 0.752 nan 8.270 nan 0.000 0.426 183 A N 1.258 124.045 122.820 -0.055 0.000 1.933 183 A HA -0.245 4.079 4.320 0.007 0.000 0.218 183 A C 1.814 179.385 177.584 -0.022 0.000 1.175 183 A CA 1.776 53.810 52.037 -0.005 0.000 0.628 183 A CB -0.688 18.351 19.000 0.066 0.000 0.814 183 A HN 0.369 nan 8.150 nan 0.000 0.444 184 N N -0.415 118.267 118.700 -0.030 0.000 2.120 184 N HA -0.142 4.602 4.740 0.007 0.000 0.188 184 N C 1.899 177.394 175.510 -0.025 0.000 1.024 184 N CA 1.656 54.689 53.050 -0.029 0.000 0.852 184 N CB -0.222 38.247 38.487 -0.030 0.000 1.003 184 N HN 0.488 nan 8.380 nan 0.000 0.424 185 R N -0.084 120.395 120.500 -0.036 0.000 2.075 185 R HA -0.060 4.284 4.340 0.007 0.000 0.232 185 R C 1.256 177.547 176.300 -0.015 0.000 1.126 185 R CA 1.334 57.416 56.100 -0.029 0.000 0.963 185 R CB -0.282 29.989 30.300 -0.048 0.000 0.858 185 R HN 0.345 nan 8.270 nan 0.000 0.435 186 D N 0.349 120.726 120.400 -0.037 0.000 2.106 186 D HA -0.158 4.486 4.640 0.007 0.000 0.191 186 D C 1.947 178.258 176.300 0.017 0.000 0.997 186 D CA 1.742 55.715 54.000 -0.045 0.000 0.834 186 D CB -0.311 40.442 40.800 -0.079 0.000 0.956 186 D HN 0.200 nan 8.370 nan 0.000 0.448 187 V N -1.087 118.830 119.914 0.006 0.000 2.970 187 V HA -0.083 4.041 4.120 0.007 0.000 0.260 187 V C 1.765 177.891 176.094 0.052 0.000 1.100 187 V CA 1.309 63.617 62.300 0.014 0.000 1.122 187 V CB -0.636 31.161 31.823 -0.045 0.000 0.721 187 V HN 0.059 nan 8.190 nan 0.000 0.483 188 E N -0.371 119.865 120.200 0.060 0.000 2.265 188 E HA -0.202 4.152 4.350 0.007 0.000 0.196 188 E C 2.009 178.709 176.600 0.166 0.000 0.996 188 E CA 1.464 57.913 56.400 0.081 0.000 0.832 188 E CB -0.185 29.546 29.700 0.051 0.000 0.756 188 E HN 0.905 nan 8.360 nan 0.000 0.491 189 H N -1.106 118.004 119.070 0.068 0.000 2.388 189 H HA 0.037 4.596 4.556 0.005 0.000 0.304 189 H C 2.181 177.627 175.328 0.197 0.000 1.049 189 H CA 0.668 56.796 56.048 0.133 0.000 1.371 189 H CB 0.222 30.069 29.762 0.143 0.000 1.436 189 H HN 0.167 nan 8.280 nan 0.000 0.544 190 G N 1.529 110.425 108.800 0.160 0.000 2.476 190 G HA2 -0.270 3.694 3.960 0.007 0.000 0.218 190 G HA3 -0.270 3.694 3.960 0.007 0.000 0.218 190 G C 1.732 176.696 174.900 0.107 0.000 1.164 190 G CA 0.971 46.146 45.100 0.125 0.000 0.768 190 G HN 0.298 nan 8.290 nan 0.000 0.560 191 L N 0.601 121.881 121.223 0.095 0.000 2.046 191 L HA -0.080 4.264 4.340 0.007 0.000 0.208 191 L C 3.455 180.400 176.870 0.124 0.000 1.077 191 L CA 1.052 55.943 54.840 0.084 0.000 0.747 191 L CB -0.441 41.649 42.059 0.051 0.000 0.896 191 L HN 0.325 nan 8.230 nan 0.000 0.432 192 A N 0.128 123.037 122.820 0.149 0.000 1.908 192 A HA -0.194 4.130 4.320 0.007 0.000 0.218 192 A C 2.251 179.939 177.584 0.173 0.000 1.181 192 A CA 1.527 53.664 52.037 0.168 0.000 0.627 192 A CB -0.740 18.384 19.000 0.207 0.000 0.818 192 A HN 0.354 nan 8.150 nan 0.000 0.445 193 L N -0.858 120.464 121.223 0.165 0.000 2.012 193 L HA -0.235 4.109 4.340 0.007 0.000 0.210 193 L C 3.136 180.091 176.870 0.142 0.000 1.073 193 L CA 1.264 56.181 54.840 0.129 0.000 0.748 193 L CB -0.601 41.486 42.059 0.047 0.000 0.891 193 L HN 0.450 nan 8.230 nan 0.000 0.431 194 A N -0.068 122.851 122.820 0.165 0.000 1.933 194 A HA -0.217 4.107 4.320 0.007 0.000 0.218 194 A C 2.304 180.082 177.584 0.322 0.000 1.175 194 A CA 1.748 53.942 52.037 0.263 0.000 0.628 194 A CB -0.326 18.828 19.000 0.256 0.000 0.814 194 A HN 0.332 nan 8.150 nan 0.000 0.444 195 K N -0.493 120.063 120.400 0.260 0.000 2.167 195 K HA 0.113 4.437 4.320 0.007 0.000 0.203 195 K C 2.228 178.914 176.600 0.143 0.000 1.052 195 K CA 0.833 57.266 56.287 0.244 0.000 0.956 195 K CB -0.199 32.415 32.500 0.190 0.000 0.735 195 K HN 0.432 nan 8.250 nan 0.000 0.451 196 A N 0.423 123.326 122.820 0.139 0.000 1.897 196 A HA -0.172 4.152 4.320 0.007 0.000 0.215 196 A C 2.030 179.663 177.584 0.081 0.000 1.181 196 A CA 1.140 53.240 52.037 0.104 0.000 0.620 196 A CB -0.591 18.485 19.000 0.126 0.000 0.821 196 A HN 0.390 nan 8.150 nan 0.000 0.443 197 Y N -0.021 120.266 120.300 -0.023 0.000 2.243 197 Y HA -0.040 4.514 4.550 0.008 0.000 0.293 197 Y C 1.008 176.848 175.900 -0.099 0.000 1.124 197 Y CA 0.512 58.562 58.100 -0.083 0.000 1.159 197 Y CB -0.300 38.076 38.460 -0.139 0.000 1.008 197 Y HN 0.243 nan 8.280 nan 0.000 0.527 198 C N 3.501 122.736 119.300 -0.110 0.000 2.298 198 C HA 0.185 4.649 4.460 0.007 0.000 0.451 198 C C 0.479 175.227 174.990 -0.404 0.000 1.028 198 C CA -0.202 58.611 59.018 -0.341 0.000 1.324 198 C CB -1.833 25.669 27.740 -0.396 0.000 1.534 198 C HN 0.560 nan 8.230 nan 0.000 0.528 199 D N 0.172 120.369 120.400 -0.339 0.000 2.462 199 D HA 0.066 4.710 4.640 0.007 0.000 0.221 199 D C 0.354 176.525 176.300 -0.215 0.000 1.173 199 D CA 0.125 53.983 54.000 -0.237 0.000 0.831 199 D CB 0.076 40.777 40.800 -0.166 0.000 1.001 199 D HN 0.535 nan 8.370 nan 0.000 0.499 200 S N -1.937 113.611 115.700 -0.252 0.000 2.588 200 S HA 0.670 5.144 4.470 0.007 0.000 0.275 200 S C 1.071 175.555 174.600 -0.194 0.000 1.130 200 S CA -0.379 57.707 58.200 -0.190 0.000 0.855 200 S CB 1.742 64.841 63.200 -0.168 0.000 1.116 200 S HN 0.025 nan 8.310 nan 0.000 0.472 201 A N 1.032 123.773 122.820 -0.132 0.000 1.940 201 A HA -0.131 4.193 4.320 0.007 0.000 0.219 201 A C 1.992 179.520 177.584 -0.093 0.000 1.176 201 A CA 1.986 53.961 52.037 -0.102 0.000 0.631 201 A CB -1.163 17.802 19.000 -0.059 0.000 0.814 201 A HN 1.019 nan 8.150 nan 0.000 0.446 202 E N -0.027 120.119 120.200 -0.091 0.000 2.077 202 E HA -0.235 4.119 4.350 0.007 0.000 0.193 202 E C 1.906 178.458 176.600 -0.080 0.000 0.989 202 E CA 1.530 57.888 56.400 -0.071 0.000 0.800 202 E CB -0.162 29.498 29.700 -0.067 0.000 0.746 202 E HN 0.631 nan 8.360 nan 0.000 0.452 203 K N -0.075 120.241 120.400 -0.140 0.000 2.155 203 K HA -0.103 4.221 4.320 0.007 0.000 0.203 203 K C 2.405 178.930 176.600 -0.125 0.000 1.052 203 K CA 1.246 57.443 56.287 -0.149 0.000 0.948 203 K CB 0.016 32.334 32.500 -0.302 0.000 0.728 203 K HN 0.212 nan 8.250 nan 0.000 0.448 204 Q N 0.435 120.097 119.800 -0.230 0.000 2.046 204 Q HA -0.091 4.253 4.340 0.007 0.000 0.200 204 Q C 1.818 177.865 176.000 0.078 0.000 0.975 204 Q CA 1.065 56.716 55.803 -0.254 0.000 0.836 204 Q CB -0.004 28.449 28.738 -0.475 0.000 0.896 204 Q HN 0.282 nan 8.270 nan 0.000 0.428 205 N N 0.688 119.410 118.700 0.035 0.000 2.120 205 N HA -0.166 4.578 4.740 0.007 0.000 0.188 205 N C 1.696 177.254 175.510 0.080 0.000 1.024 205 N CA 1.064 54.156 53.050 0.070 0.000 0.852 205 N CB -0.218 38.287 38.487 0.031 0.000 1.003 205 N HN 0.183 nan 8.380 nan 0.000 0.424 206 R N 0.380 120.917 120.500 0.061 0.000 2.081 206 R HA -0.063 4.281 4.340 0.007 0.000 0.235 206 R C 2.149 178.522 176.300 0.122 0.000 1.131 206 R CA 1.277 57.422 56.100 0.075 0.000 0.960 206 R CB -0.187 30.152 30.300 0.065 0.000 0.856 206 R HN 0.039 nan 8.270 nan 0.000 0.436 207 M N 0.448 120.152 119.600 0.174 0.000 2.175 207 M HA -0.051 4.433 4.480 0.007 0.000 0.264 207 M C 1.727 178.155 176.300 0.213 0.000 1.063 207 M CA 1.585 57.028 55.300 0.238 0.000 1.119 207 M CB -0.136 32.687 32.600 0.371 0.000 1.377 207 M HN 0.247 nan 8.290 nan 0.000 0.415 208 L N -0.536 120.817 121.223 0.218 0.000 2.083 208 L HA -0.196 4.148 4.340 0.007 0.000 0.209 208 L C 2.374 179.308 176.870 0.107 0.000 1.083 208 L CA 1.588 56.526 54.840 0.163 0.000 0.752 208 L CB -0.745 41.415 42.059 0.167 0.000 0.899 208 L HN 0.343 nan 8.230 nan 0.000 0.433 209 E N 0.820 121.072 120.200 0.087 0.000 2.106 209 E HA -0.192 4.162 4.350 0.007 0.000 0.192 209 E C 2.113 178.746 176.600 0.055 0.000 0.984 209 E CA 1.139 57.569 56.400 0.050 0.000 0.806 209 E CB -0.122 29.596 29.700 0.030 0.000 0.750 209 E HN 0.397 nan 8.360 nan 0.000 0.458 210 I N 0.128 120.736 120.570 0.064 0.000 2.208 210 I HA -0.248 3.926 4.170 0.007 0.000 0.245 210 I C 2.187 178.377 176.117 0.121 0.000 1.097 210 I CA 0.644 61.970 61.300 0.042 0.000 1.363 210 I CB -0.245 37.805 38.000 0.084 0.000 1.051 210 I HN 0.234 nan 8.210 nan 0.000 0.413 211 L N 0.485 121.780 121.223 0.120 0.000 2.141 211 L HA -0.220 4.124 4.340 0.007 0.000 0.209 211 L C 2.435 179.356 176.870 0.085 0.000 1.094 211 L CA 1.755 56.664 54.840 0.115 0.000 0.763 211 L CB -0.704 41.436 42.059 0.136 0.000 0.908 211 L HN 0.207 nan 8.230 nan 0.000 0.437 212 Q N -1.017 118.822 119.800 0.066 0.000 2.079 212 Q HA -0.259 4.085 4.340 0.007 0.000 0.200 212 Q C 2.154 178.155 176.000 0.002 0.000 0.974 212 Q CA 2.082 57.887 55.803 0.003 0.000 0.840 212 Q CB -0.649 28.057 28.738 -0.054 0.000 0.898 212 Q HN 0.528 nan 8.270 nan 0.000 0.430 213 F N 1.014 120.895 119.950 -0.114 0.000 2.120 213 F HA -0.244 4.287 4.527 0.006 0.000 0.300 213 F C 1.913 177.634 175.800 -0.132 0.000 1.095 213 F CA 2.102 60.017 58.000 -0.141 0.000 1.249 213 F CB -0.364 38.502 39.000 -0.223 0.000 0.995 213 F HN 0.076 nan 8.300 nan 0.000 0.480 214 K N 0.881 121.024 120.400 -0.428 0.000 2.026 214 K HA -0.114 4.210 4.320 0.007 0.000 0.208 214 K C 1.970 178.392 176.600 -0.297 0.000 1.048 214 K CA 2.015 57.995 56.287 -0.512 0.000 0.929 214 K CB -0.761 31.583 32.500 -0.259 0.000 0.713 214 K HN 0.490 nan 8.250 nan 0.000 0.439 215 L N 0.732 121.894 121.223 -0.101 0.000 2.079 215 L HA -0.209 4.135 4.340 0.007 0.000 0.210 215 L C 1.825 178.687 176.870 -0.014 0.000 1.081 215 L CA 1.446 56.291 54.840 0.007 0.000 0.752 215 L CB -0.523 41.603 42.059 0.112 0.000 0.896 215 L HN 0.224 nan 8.230 nan 0.000 0.433 216 D N 0.157 120.504 120.400 -0.088 0.000 2.144 216 D HA -0.150 4.494 4.640 0.007 0.000 0.199 216 D C 2.294 178.561 176.300 -0.056 0.000 0.984 216 D CA 1.203 55.172 54.000 -0.052 0.000 0.834 216 D CB -0.092 40.667 40.800 -0.068 0.000 0.955 216 D HN 0.313 nan 8.370 nan 0.000 0.465 217 I N 0.603 121.042 120.570 -0.219 0.000 2.127 217 I HA -0.263 3.911 4.170 0.007 0.000 0.241 217 I C 2.416 178.437 176.117 -0.161 0.000 1.075 217 I CA 0.833 62.003 61.300 -0.217 0.000 1.334 217 I CB -0.178 37.594 38.000 -0.381 0.000 1.040 217 I HN -0.013 nan 8.210 nan 0.000 0.405 218 L N -0.670 120.431 121.223 -0.204 0.000 2.042 218 L HA -0.272 4.072 4.340 0.007 0.000 0.210 218 L C 2.540 179.365 176.870 -0.075 0.000 1.076 218 L CA 1.494 56.188 54.840 -0.242 0.000 0.749 218 L CB -0.732 41.047 42.059 -0.466 0.000 0.893 218 L HN 0.532 nan 8.230 nan 0.000 0.432 219 W N 0.881 122.111 121.300 -0.117 0.000 2.358 219 W HA -0.191 4.473 4.660 0.007 0.000 0.303 219 W C 2.617 179.108 176.519 -0.045 0.000 1.208 219 W CA 1.883 59.227 57.345 -0.002 0.000 1.274 219 W CB -0.102 29.401 29.460 0.072 0.000 1.138 219 W HN 0.152 nan 8.180 nan 0.000 0.515 220 S N 0.596 116.396 115.700 0.167 0.000 2.382 220 S HA -0.217 4.257 4.470 0.007 0.000 0.228 220 S C 1.879 176.438 174.600 -0.069 0.000 1.027 220 S CA 1.549 59.793 58.200 0.073 0.000 0.991 220 S CB -0.507 62.732 63.200 0.064 0.000 0.823 220 S HN 0.238 nan 8.310 nan 0.000 0.469 221 M N 0.731 120.248 119.600 -0.138 0.000 2.108 221 M HA -0.105 4.379 4.480 0.007 0.000 0.261 221 M C 1.884 177.990 176.300 -0.322 0.000 1.066 221 M CA 1.486 56.659 55.300 -0.211 0.000 1.107 221 M CB -0.551 31.908 32.600 -0.235 0.000 1.356 221 M HN 0.291 nan 8.290 nan 0.000 0.406 222 L N -0.606 120.330 121.223 -0.478 0.000 2.217 222 L HA -0.193 4.151 4.340 0.007 0.000 0.211 222 L C 1.836 178.355 176.870 -0.585 0.000 1.107 222 L CA 0.640 55.000 54.840 -0.800 0.000 0.783 222 L CB -0.698 40.476 42.059 -1.476 0.000 0.919 222 L HN 0.247 nan 8.230 nan 0.000 0.442 223 D N 0.517 120.754 120.400 -0.272 0.000 2.117 223 D HA -0.165 4.479 4.640 0.007 0.000 0.197 223 D C 2.243 178.491 176.300 -0.086 0.000 0.987 223 D CA 1.519 55.515 54.000 -0.007 0.000 0.829 223 D CB 0.025 40.893 40.800 0.113 0.000 0.961 223 D HN 0.294 nan 8.370 nan 0.000 0.460 224 A N 0.588 123.314 122.820 -0.156 0.000 1.902 224 A HA -0.158 4.166 4.320 0.007 0.000 0.217 224 A C 2.273 179.700 177.584 -0.262 0.000 1.181 224 A CA 1.332 53.250 52.037 -0.199 0.000 0.623 224 A CB -0.508 18.354 19.000 -0.229 0.000 0.818 224 A HN 0.159 nan 8.150 nan 0.000 0.443 225 M N -0.957 118.469 119.600 -0.290 0.000 2.117 225 M HA -0.124 4.360 4.480 0.007 0.000 0.262 225 M C 2.272 178.534 176.300 -0.064 0.000 1.065 225 M CA 1.926 57.066 55.300 -0.265 0.000 1.114 225 M CB -0.908 31.375 32.600 -0.528 0.000 1.361 225 M HN 0.413 nan 8.290 nan 0.000 0.408 226 T N 0.911 115.463 114.554 -0.004 0.000 2.635 226 T HA -0.162 4.193 4.350 0.007 0.000 0.267 226 T C 1.886 176.616 174.700 0.051 0.000 1.040 226 T CA 1.363 63.588 62.100 0.208 0.000 1.156 226 T CB -0.150 68.847 68.868 0.214 0.000 0.863 226 T HN 0.271 nan 8.240 nan 0.000 0.430 227 M N 0.908 120.480 119.600 -0.048 0.000 2.080 227 M HA -0.075 4.409 4.480 0.007 0.000 0.260 227 M C 2.762 178.961 176.300 -0.169 0.000 1.068 227 M CA 1.727 56.968 55.300 -0.097 0.000 1.109 227 M CB -1.327 31.207 32.600 -0.109 0.000 1.342 227 M HN 0.347 nan 8.290 nan 0.000 0.405 228 A N -1.121 121.516 122.820 -0.305 0.000 1.872 228 A HA -0.125 4.199 4.320 0.007 0.000 0.214 228 A C 1.632 179.004 177.584 -0.354 0.000 1.187 228 A CA 1.274 53.029 52.037 -0.470 0.000 0.614 228 A CB -0.658 17.775 19.000 -0.944 0.000 0.826 228 A HN 0.491 nan 8.150 nan 0.000 0.442 229 Y N -1.659 118.686 120.300 0.074 0.000 2.481 229 Y HA 0.494 5.047 4.550 0.007 0.000 0.258 229 Y C 2.390 178.334 175.900 0.074 0.000 1.103 229 Y CA -0.123 58.037 58.100 0.101 0.000 1.287 229 Y CB -0.210 38.356 38.460 0.176 0.000 1.108 229 Y HN 0.297 nan 8.280 nan 0.000 0.529 230 A N -0.647 122.282 122.820 0.182 0.000 2.035 230 A HA 0.267 4.591 4.320 0.007 0.000 0.208 230 A C 1.480 179.084 177.584 0.033 0.000 1.206 230 A CA 0.483 52.572 52.037 0.087 0.000 0.773 230 A CB -0.349 18.700 19.000 0.082 0.000 0.878 230 A HN 0.332 nan 8.150 nan 0.000 0.469 231 L N -0.746 120.482 121.223 0.008 0.000 2.693 231 L HA 0.127 4.471 4.340 0.007 0.000 0.235 231 L C 0.109 176.931 176.870 -0.081 0.000 1.127 231 L CA -0.124 54.697 54.840 -0.032 0.000 0.914 231 L CB 0.369 42.406 42.059 -0.037 0.000 1.193 231 L HN 0.261 nan 8.230 nan 0.000 0.502 232 Q N 0.433 120.188 119.800 -0.074 0.000 2.494 232 Q HA -0.212 4.132 4.340 0.007 0.000 0.266 232 Q C 0.146 175.981 176.000 -0.274 0.000 1.053 232 Q CA 0.941 56.682 55.803 -0.103 0.000 1.029 232 Q CB -1.930 26.769 28.738 -0.066 0.000 1.423 232 Q HN 0.562 nan 8.270 nan 0.000 0.516 233 R N 0.435 120.745 120.500 -0.317 0.000 2.881 233 R HA 0.242 4.586 4.340 0.007 0.000 0.331 233 R C -2.162 174.008 176.300 -0.216 0.000 1.207 233 R CA -1.342 54.419 56.100 -0.564 0.000 1.265 233 R CB 1.099 31.139 30.300 -0.434 0.000 1.351 233 R HN 0.135 nan 8.270 nan 0.000 0.613 234 P HA 0.130 nan 4.420 nan 0.000 0.272 234 P C -2.533 174.817 177.300 0.083 0.000 1.240 234 P CA -1.418 61.659 63.100 -0.039 0.000 0.791 234 P CB 0.044 31.780 31.700 0.060 0.000 0.978 235 P HA -0.100 nan 4.420 nan 0.000 0.263 235 P C -0.522 176.761 177.300 -0.028 0.000 1.175 235 P CA 0.920 63.922 63.100 -0.164 0.000 0.761 235 P CB -0.556 31.053 31.700 -0.151 0.000 0.794 236 Y N -0.375 120.021 120.300 0.160 0.000 4.490 236 Y HA -0.307 4.247 4.550 0.007 0.000 0.233 236 Y C 1.982 177.901 175.900 0.032 0.000 1.101 236 Y CA 1.165 59.309 58.100 0.072 0.000 2.010 236 Y CB -3.189 35.326 38.460 0.092 0.000 1.622 236 Y HN 0.660 nan 8.280 nan 0.000 0.675 237 H N -0.715 118.425 119.070 0.117 0.000 2.489 237 H HA -0.097 4.463 4.556 0.007 0.000 0.293 237 H C 1.695 177.074 175.328 0.085 0.000 1.066 237 H CA 1.648 57.754 56.048 0.097 0.000 1.305 237 H CB -0.465 29.332 29.762 0.059 0.000 1.386 237 H HN 0.567 nan 8.280 nan 0.000 0.551 238 T N -1.319 112.946 114.554 -0.482 0.000 3.035 238 T HA 0.066 4.420 4.350 0.007 0.000 0.268 238 T C 1.927 176.590 174.700 -0.061 0.000 1.109 238 T CA 0.792 62.745 62.100 -0.246 0.000 1.119 238 T CB -0.282 68.424 68.868 -0.270 0.000 0.900 238 T HN 0.229 nan 8.240 nan 0.000 0.503 239 V N -0.397 119.514 119.914 -0.005 0.000 3.048 239 V HA 0.335 4.459 4.120 0.007 0.000 0.241 239 V C 1.023 177.140 176.094 0.038 0.000 1.129 239 V CA 0.770 63.087 62.300 0.029 0.000 1.128 239 V CB 0.845 32.703 31.823 0.059 0.000 0.849 239 V HN 0.620 nan 8.190 nan 0.000 0.475 240 T N -0.265 114.331 114.554 0.070 0.000 2.853 240 T HA 0.310 4.664 4.350 0.007 0.000 0.311 240 T C -0.774 173.980 174.700 0.090 0.000 1.307 240 T CA 0.072 62.208 62.100 0.061 0.000 1.019 240 T CB 1.914 70.805 68.868 0.039 0.000 1.264 240 T HN 0.369 nan 8.240 nan 0.000 0.497 241 D N 1.184 121.624 120.400 0.067 0.000 2.349 241 D HA 0.182 4.826 4.640 0.007 0.000 0.214 241 D C 0.325 176.664 176.300 0.065 0.000 1.063 241 D CA 0.116 54.164 54.000 0.080 0.000 0.847 241 D CB 0.314 41.151 40.800 0.062 0.000 0.933 241 D HN 0.266 nan 8.370 nan 0.000 0.513 242 K N 0.603 121.021 120.400 0.029 0.000 2.095 242 K HA 0.629 4.953 4.320 0.007 0.000 0.252 242 K C -0.126 176.420 176.600 -0.090 0.000 0.977 242 K CA -0.896 55.375 56.287 -0.026 0.000 0.900 242 K CB 1.672 34.139 32.500 -0.055 0.000 1.060 242 K HN 0.044 nan 8.250 nan 0.000 0.449 243 A N 0.751 123.417 122.820 -0.257 0.000 2.454 243 A HA 0.381 4.705 4.320 0.007 0.000 0.260 243 A C 0.603 177.821 177.584 -0.610 0.000 1.106 243 A CA 0.312 51.905 52.037 -0.741 0.000 0.780 243 A CB -0.056 18.298 19.000 -1.075 0.000 1.044 243 A HN 0.780 nan 8.150 nan 0.000 0.498 244 A N 2.731 125.286 122.820 -0.441 0.000 2.551 244 A HA 0.436 4.760 4.320 0.007 0.000 0.252 244 A C 0.319 177.869 177.584 -0.056 0.000 1.199 244 A CA -0.249 51.658 52.037 -0.216 0.000 0.972 244 A CB -0.331 18.570 19.000 -0.166 0.000 1.153 244 A HN 1.107 nan 8.150 nan 0.000 0.559 245 W N 1.350 122.757 121.300 0.178 0.000 2.093 245 W HA 0.509 5.173 4.660 0.007 0.000 0.352 245 W C 0.483 177.078 176.519 0.126 0.000 1.294 245 W CA -0.386 57.085 57.345 0.211 0.000 1.290 245 W CB -0.141 29.405 29.460 0.144 0.000 1.149 245 W HN 0.378 nan 8.180 nan 0.000 0.606 246 H N -0.038 119.217 119.070 0.308 0.000 2.771 246 H HA 0.226 4.786 4.556 0.007 0.000 0.364 246 H C 0.343 175.809 175.328 0.230 0.000 1.133 246 H CA 0.594 56.752 56.048 0.183 0.000 1.423 246 H CB 0.950 30.799 29.762 0.145 0.000 1.425 246 H HN 0.661 nan 8.280 nan 0.000 0.606 247 T N -0.312 114.253 114.554 0.018 0.000 3.275 247 T HA 0.223 4.577 4.350 0.007 0.000 0.298 247 T C -0.367 174.333 174.700 -0.000 0.000 0.988 247 T CA -0.472 61.616 62.100 -0.020 0.000 0.936 247 T CB -0.414 68.465 68.868 0.019 0.000 1.159 247 T HN 0.572 nan 8.240 nan 0.000 0.519 248 T N 2.179 116.762 114.554 0.047 0.000 2.824 248 T HA 0.445 4.799 4.350 0.007 0.000 0.282 248 T C -0.115 174.688 174.700 0.173 0.000 0.993 248 T CA -0.812 61.362 62.100 0.124 0.000 0.967 248 T CB 1.791 70.747 68.868 0.147 0.000 0.960 248 T HN 0.147 nan 8.240 nan 0.000 0.441 249 R N 3.035 123.627 120.500 0.153 0.000 3.206 249 R HA 0.158 4.502 4.340 0.007 0.000 0.209 249 R C 1.214 177.598 176.300 0.140 0.000 1.632 249 R CA -0.187 56.018 56.100 0.175 0.000 1.234 249 R CB -0.556 29.834 30.300 0.150 0.000 1.270 249 R HN 0.617 nan 8.270 nan 0.000 0.665 250 L N 1.314 122.635 121.223 0.164 0.000 2.081 250 L HA -0.227 4.117 4.340 0.007 0.000 0.212 250 L C 2.220 179.132 176.870 0.070 0.000 1.080 250 L CA 1.363 56.263 54.840 0.101 0.000 0.754 250 L CB -0.411 41.702 42.059 0.091 0.000 0.893 250 L HN 0.418 nan 8.230 nan 0.000 0.433 251 V N -3.862 116.102 119.914 0.084 0.000 3.306 251 V HA -0.017 4.107 4.120 0.007 0.000 0.264 251 V C 1.775 177.902 176.094 0.055 0.000 1.149 251 V CA 0.836 63.175 62.300 0.064 0.000 1.143 251 V CB -0.193 31.668 31.823 0.063 0.000 0.767 251 V HN 0.356 nan 8.190 nan 0.000 0.476 252 L N 0.761 122.019 121.223 0.057 0.000 2.537 252 L HA 0.415 4.759 4.340 0.007 0.000 0.224 252 L C 0.931 177.821 176.870 0.034 0.000 1.065 252 L CA 0.440 55.304 54.840 0.040 0.000 0.860 252 L CB 0.170 42.248 42.059 0.033 0.000 1.086 252 L HN 0.628 nan 8.230 nan 0.000 0.482 253 E N -2.077 118.147 120.200 0.040 0.000 2.314 253 E HA 0.129 4.483 4.350 0.007 0.000 0.272 253 E C 0.016 176.632 176.600 0.026 0.000 0.884 253 E CA -0.603 55.810 56.400 0.022 0.000 0.753 253 E CB 1.527 31.233 29.700 0.010 0.000 1.213 253 E HN 0.030 nan 8.360 nan 0.000 0.432 254 H N 1.969 120.988 119.070 -0.087 0.000 2.307 254 H HA -0.037 4.523 4.556 0.007 0.000 0.303 254 H C 0.544 175.891 175.328 0.033 0.000 1.073 254 H CA 2.426 58.450 56.048 -0.040 0.000 1.338 254 H CB 0.324 30.048 29.762 -0.063 0.000 1.389 254 H HN 0.638 nan 8.280 nan 0.000 0.503 255 H N 0.000 119.138 119.070 0.114 0.000 2.539 255 H HA 0.000 4.560 4.556 0.007 0.000 0.296 255 H CA 0.000 56.084 56.048 0.059 0.000 1.023 255 H CB 0.000 29.827 29.762 0.109 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496