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 1vhy_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPRIYHPISL ENQTQCYLSE DAANHVARVL RXTEGEQLEL FDGSNHIYPA DATA SEQUENCE KIIXXXXXXV KVEILGRELA DKESHLKIHL GQVISRXXRX EFTIQKSVEL DATA SEQUENCE GVNVITPLWS ERCGVKLDAE RXDKKIQQWQ KIAIAACEQC GRNIVPEIRP DATA SEQUENCE LXKLQDWCAE NDGALKLNLH PRAHYSIKTL PTIPAGGVRL LIGSEGGLSA DATA SEQUENCE QEIAQTEQQG FTEILLGKRV LRTETASLAA ISALQICFGD LGEEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.159 176.117 0.071 0.000 1.063 3 I CA 0.000 61.329 61.300 0.049 0.000 1.566 3 I CB 0.000 38.026 38.000 0.042 0.000 1.214 4 P HA 0.261 nan 4.420 nan 0.000 0.266 4 P C -0.405 176.986 177.300 0.152 0.000 1.195 4 P CA 0.311 63.482 63.100 0.119 0.000 0.768 4 P CB 0.597 32.375 31.700 0.129 0.000 0.838 5 R N 2.158 122.773 120.500 0.192 0.000 2.297 5 R HA 0.543 4.882 4.340 -0.002 0.000 0.308 5 R C -0.272 176.237 176.300 0.348 0.000 1.029 5 R CA -0.486 55.786 56.100 0.287 0.000 0.929 5 R CB 0.755 31.217 30.300 0.270 0.000 1.046 5 R HN 0.427 nan 8.270 nan 0.000 0.461 6 I N 3.783 124.551 120.570 0.331 0.000 2.512 6 I HA 0.094 4.263 4.170 -0.002 0.000 0.287 6 I C -0.726 175.288 176.117 -0.172 0.000 1.069 6 I CA -0.873 60.508 61.300 0.135 0.000 1.056 6 I CB 1.529 39.591 38.000 0.103 0.000 1.229 6 I HN 0.657 nan 8.210 nan 0.000 0.429 7 Y N 6.325 126.297 120.300 -0.547 0.000 2.425 7 Y HA 0.152 4.701 4.550 -0.002 0.000 0.331 7 Y C -0.036 175.664 175.900 -0.334 0.000 1.157 7 Y CA 0.308 57.860 58.100 -0.914 0.000 1.372 7 Y CB 0.500 38.585 38.460 -0.625 0.000 1.253 7 Y HN 0.534 nan 8.280 nan 0.000 0.536 8 H N 8.098 126.515 119.070 -1.088 0.000 2.539 8 H HA 0.267 4.821 4.556 -0.002 0.000 0.332 8 H C -2.215 172.481 175.328 -1.053 0.000 1.031 8 H CA -2.605 52.969 56.048 -0.789 0.000 1.206 8 H CB 2.248 31.721 29.762 -0.481 0.000 1.446 8 H HN 0.547 nan 8.280 nan 0.000 0.496 9 P HA 0.041 nan 4.420 nan 0.000 0.242 9 P C -0.310 176.668 177.300 -0.537 0.000 1.197 9 P CA 0.607 63.282 63.100 -0.709 0.000 0.765 9 P CB 0.170 31.673 31.700 -0.328 0.000 0.936 10 I N -1.681 118.454 120.570 -0.724 0.000 2.730 10 I HA 0.200 4.368 4.170 -0.002 0.000 0.298 10 I C 0.697 176.716 176.117 -0.164 0.000 1.089 10 I CA -1.514 59.568 61.300 -0.362 0.000 1.041 10 I CB 1.601 39.416 38.000 -0.307 0.000 1.235 10 I HN -0.250 nan 8.210 nan 0.000 0.423 11 S N 4.012 119.683 115.700 -0.049 0.000 2.572 11 S HA 0.277 4.746 4.470 -0.002 0.000 0.262 11 S C 0.432 175.031 174.600 -0.002 0.000 1.375 11 S CA 0.477 58.687 58.200 0.015 0.000 0.996 11 S CB 0.318 63.544 63.200 0.042 0.000 0.892 11 S HN 0.525 nan 8.310 nan 0.000 0.562 12 L N 1.758 122.962 121.223 -0.032 0.000 3.573 12 L HA 0.283 4.621 4.340 -0.002 0.000 0.335 12 L C 1.447 178.354 176.870 0.061 0.000 1.321 12 L CA -0.072 54.663 54.840 -0.175 0.000 1.009 12 L CB -0.098 41.472 42.059 -0.815 0.000 1.417 12 L HN 0.722 nan 8.230 nan 0.000 0.619 13 E N 1.581 121.862 120.200 0.135 0.000 2.273 13 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 13 E C 0.312 176.962 176.600 0.083 0.000 1.002 13 E CA 1.406 57.884 56.400 0.129 0.000 0.828 13 E CB 0.164 29.900 29.700 0.060 0.000 0.747 13 E HN 0.565 nan 8.360 nan 0.000 0.491 14 N N -0.329 118.404 118.700 0.055 0.000 2.453 14 N HA 0.046 4.785 4.740 -0.002 0.000 0.267 14 N C -1.275 174.244 175.510 0.015 0.000 1.482 14 N CA -0.333 52.737 53.050 0.033 0.000 0.841 14 N CB 0.817 39.315 38.487 0.018 0.000 1.408 14 N HN -0.079 nan 8.380 nan 0.000 0.490 15 Q N -0.311 119.490 119.800 0.003 0.000 2.256 15 Q HA 0.340 4.678 4.340 -0.002 0.000 0.232 15 Q C 0.462 176.445 176.000 -0.028 0.000 0.965 15 Q CA 0.288 56.071 55.803 -0.034 0.000 0.908 15 Q CB 1.682 30.368 28.738 -0.088 0.000 1.209 15 Q HN 0.036 nan 8.270 nan 0.000 0.489 16 T N -0.402 114.128 114.554 -0.041 0.000 2.958 16 T HA 0.086 4.434 4.350 -0.002 0.000 0.256 16 T C -0.519 174.142 174.700 -0.065 0.000 0.983 16 T CA 0.143 62.221 62.100 -0.036 0.000 0.924 16 T CB 0.671 69.525 68.868 -0.023 0.000 1.136 16 T HN 0.581 nan 8.240 nan 0.000 0.506 17 Q N 0.088 119.832 119.800 -0.093 0.000 2.647 17 Q HA 0.602 4.941 4.340 -0.002 0.000 0.283 17 Q C -1.353 174.550 176.000 -0.163 0.000 0.943 17 Q CA -1.260 54.460 55.803 -0.138 0.000 0.813 17 Q CB 1.225 29.885 28.738 -0.129 0.000 1.477 17 Q HN 0.314 nan 8.270 nan 0.000 0.393 18 C N -1.067 118.091 119.300 -0.237 0.000 3.306 18 C HA 0.756 5.214 4.460 -0.002 0.000 0.335 18 C C -1.680 173.147 174.990 -0.272 0.000 1.382 18 C CA -0.562 58.333 59.018 -0.205 0.000 1.254 18 C CB 0.508 28.047 27.740 -0.336 0.000 1.555 18 C HN 0.886 nan 8.230 nan 0.000 0.463 19 Y N 1.131 121.380 120.300 -0.086 0.000 2.419 19 Y HA 0.746 5.295 4.550 -0.002 0.000 0.328 19 Y C 0.499 176.385 175.900 -0.023 0.000 1.162 19 Y CA -0.573 57.499 58.100 -0.047 0.000 1.174 19 Y CB 1.176 39.627 38.460 -0.015 0.000 1.228 19 Y HN 0.662 nan 8.280 nan 0.000 0.473 20 L N 1.611 122.915 121.223 0.135 0.000 2.360 20 L HA 0.516 4.854 4.340 -0.002 0.000 0.271 20 L C 0.512 177.457 176.870 0.126 0.000 1.057 20 L CA -1.133 53.777 54.840 0.117 0.000 0.803 20 L CB 1.171 43.263 42.059 0.055 0.000 1.207 20 L HN 0.714 nan 8.230 nan 0.000 0.445 21 S N 0.028 115.788 115.700 0.101 0.000 2.572 21 S HA -0.043 4.426 4.470 -0.002 0.000 0.262 21 S C 0.850 175.485 174.600 0.058 0.000 1.375 21 S CA -0.064 58.169 58.200 0.056 0.000 0.996 21 S CB 0.457 63.674 63.200 0.028 0.000 0.892 21 S HN 0.750 nan 8.310 nan 0.000 0.562 22 E N 0.986 121.211 120.200 0.041 0.000 2.051 22 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 22 E C 1.596 178.229 176.600 0.054 0.000 0.991 22 E CA 1.907 58.331 56.400 0.041 0.000 0.799 22 E CB -0.353 29.363 29.700 0.025 0.000 0.748 22 E HN 0.788 nan 8.360 nan 0.000 0.449 23 D N 0.486 120.918 120.400 0.052 0.000 2.144 23 D HA -0.121 4.517 4.640 -0.002 0.000 0.200 23 D C 1.808 178.163 176.300 0.092 0.000 0.978 23 D CA 1.301 55.337 54.000 0.061 0.000 0.833 23 D CB -0.066 40.758 40.800 0.041 0.000 0.961 23 D HN 0.187 nan 8.370 nan 0.000 0.470 24 A N 1.075 123.949 122.820 0.090 0.000 1.841 24 A HA 0.013 4.332 4.320 -0.002 0.000 0.214 24 A C 2.294 179.960 177.584 0.136 0.000 1.195 24 A CA 1.964 54.073 52.037 0.120 0.000 0.611 24 A CB -1.157 17.897 19.000 0.090 0.000 0.835 24 A HN 0.219 nan 8.150 nan 0.000 0.443 25 A N 0.446 123.325 122.820 0.098 0.000 1.873 25 A HA -0.301 4.017 4.320 -0.002 0.000 0.218 25 A C 2.087 179.718 177.584 0.078 0.000 1.193 25 A CA 2.159 54.244 52.037 0.081 0.000 0.629 25 A CB -0.909 18.137 19.000 0.077 0.000 0.826 25 A HN 0.638 nan 8.150 nan 0.000 0.447 26 N N -1.181 117.570 118.700 0.085 0.000 2.272 26 N HA -0.227 4.511 4.740 -0.002 0.000 0.185 26 N C 1.646 177.221 175.510 0.109 0.000 1.014 26 N CA 1.795 54.894 53.050 0.081 0.000 0.870 26 N CB -0.412 38.120 38.487 0.076 0.000 0.975 26 N HN 0.810 nan 8.380 nan 0.000 0.433 27 H N -0.472 118.618 119.070 0.033 0.000 2.516 27 H HA 0.100 4.654 4.556 -0.002 0.000 0.284 27 H C 1.786 177.134 175.328 0.033 0.000 0.999 27 H CA 0.407 56.476 56.048 0.035 0.000 1.303 27 H CB 0.446 30.233 29.762 0.042 0.000 1.452 27 H HN -0.001 nan 8.280 nan 0.000 0.530 28 V N 0.967 120.880 119.914 -0.002 0.000 2.302 28 V HA -0.104 4.015 4.120 -0.002 0.000 0.243 28 V C 2.733 178.791 176.094 -0.060 0.000 1.036 28 V CA 1.730 63.999 62.300 -0.051 0.000 1.020 28 V CB -0.624 31.218 31.823 0.032 0.000 0.657 28 V HN 0.551 nan 8.190 nan 0.000 0.453 29 A N -1.217 121.592 122.820 -0.019 0.000 2.014 29 A HA 0.090 4.408 4.320 -0.002 0.000 0.210 29 A C 2.307 179.880 177.584 -0.018 0.000 1.188 29 A CA 0.380 52.408 52.037 -0.015 0.000 0.731 29 A CB -0.111 18.892 19.000 0.005 0.000 0.858 29 A HN 0.378 nan 8.150 nan 0.000 0.464 30 R N -0.682 119.812 120.500 -0.010 0.000 2.064 30 R HA 0.058 4.396 4.340 -0.002 0.000 0.221 30 R C 1.901 178.192 176.300 -0.015 0.000 1.136 30 R CA 1.416 57.514 56.100 -0.002 0.000 0.980 30 R CB -0.249 30.062 30.300 0.019 0.000 0.876 30 R HN 0.350 nan 8.270 nan 0.000 0.437 31 V N 1.183 121.078 119.914 -0.032 0.000 2.500 31 V HA -0.058 4.061 4.120 -0.002 0.000 0.243 31 V C 1.994 178.037 176.094 -0.085 0.000 1.039 31 V CA 1.172 63.451 62.300 -0.035 0.000 1.053 31 V CB -0.129 31.702 31.823 0.014 0.000 0.695 31 V HN 0.224 nan 8.190 nan 0.000 0.463 32 L N -0.668 120.453 121.223 -0.171 0.000 2.592 32 L HA 0.227 4.566 4.340 -0.002 0.000 0.227 32 L C 1.032 177.851 176.870 -0.086 0.000 1.127 32 L CA -0.048 54.697 54.840 -0.158 0.000 0.884 32 L CB -0.383 41.520 42.059 -0.260 0.000 1.065 32 L HN 0.280 nan 8.230 nan 0.000 0.457 36 E N 0.497 120.689 120.200 -0.014 0.000 2.892 36 E HA 0.214 4.563 4.350 -0.002 0.000 0.273 36 E C 1.426 178.017 176.600 -0.015 0.000 0.921 36 E CA 1.793 58.183 56.400 -0.017 0.000 0.968 36 E CB -0.278 29.412 29.700 -0.015 0.000 0.941 36 E HN 1.177 nan 8.360 nan 0.000 0.492 37 G N 2.053 110.842 108.800 -0.017 0.000 2.299 37 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.237 37 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.237 37 G C 0.135 175.029 174.900 -0.009 0.000 1.027 37 G CA 0.257 45.349 45.100 -0.013 0.000 0.619 37 G HN 0.555 nan 8.290 nan 0.000 0.513 38 E N 1.137 121.332 120.200 -0.008 0.000 2.409 38 E HA 0.519 4.867 4.350 -0.002 0.000 0.257 38 E C 0.781 177.381 176.600 0.001 0.000 1.150 38 E CA 0.478 56.876 56.400 -0.003 0.000 0.942 38 E CB 0.196 29.894 29.700 -0.003 0.000 0.979 38 E HN 0.769 nan 8.360 nan 0.000 0.447 39 Q N 1.523 121.328 119.800 0.009 0.000 2.230 39 Q HA 0.488 4.827 4.340 -0.002 0.000 0.248 39 Q C -1.018 174.999 176.000 0.028 0.000 0.915 39 Q CA -0.459 55.355 55.803 0.017 0.000 0.900 39 Q CB 0.854 29.604 28.738 0.021 0.000 1.229 39 Q HN 0.297 nan 8.270 nan 0.000 0.439 40 L N 0.466 121.712 121.223 0.037 0.000 2.327 40 L HA 0.575 4.914 4.340 -0.002 0.000 0.258 40 L C -0.392 176.530 176.870 0.086 0.000 1.024 40 L CA -0.722 54.153 54.840 0.059 0.000 0.825 40 L CB 2.745 44.831 42.059 0.045 0.000 1.386 40 L HN 0.940 nan 8.230 nan 0.000 0.417 41 E N 1.645 121.920 120.200 0.126 0.000 2.593 41 E HA 0.404 4.753 4.350 -0.002 0.000 0.232 41 E C -1.404 175.350 176.600 0.256 0.000 1.026 41 E CA -0.604 55.897 56.400 0.169 0.000 0.772 41 E CB 0.717 30.509 29.700 0.153 0.000 1.310 41 E HN 0.362 nan 8.360 nan 0.000 0.413 42 L N 4.194 125.560 121.223 0.237 0.000 2.436 42 L HA 0.376 4.714 4.340 -0.002 0.000 0.265 42 L C -0.309 176.835 176.870 0.457 0.000 1.168 42 L CA 0.180 55.157 54.840 0.228 0.000 0.815 42 L CB 0.257 42.339 42.059 0.038 0.000 1.109 42 L HN 0.422 nan 8.230 nan 0.000 0.462 43 F N -0.457 119.643 119.950 0.250 0.000 2.591 43 F HA 0.527 5.052 4.527 -0.002 0.000 0.309 43 F C -0.050 175.894 175.800 0.239 0.000 1.098 43 F CA -1.231 56.963 58.000 0.323 0.000 0.937 43 F CB 1.225 40.384 39.000 0.264 0.000 1.250 43 F HN 0.487 nan 8.300 nan 0.000 0.447 44 D N -0.035 120.587 120.400 0.369 0.000 2.441 44 D HA 0.321 4.959 4.640 -0.002 0.000 0.210 44 D C 1.404 177.850 176.300 0.243 0.000 1.102 44 D CA 0.364 54.420 54.000 0.094 0.000 0.840 44 D CB 0.745 41.606 40.800 0.102 0.000 0.990 44 D HN 1.317 nan 8.370 nan 0.000 0.505 45 G N 0.351 109.428 108.800 0.462 0.000 2.163 45 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.213 45 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.213 45 G C 0.872 175.936 174.900 0.275 0.000 0.991 45 G CA 0.434 45.778 45.100 0.406 0.000 0.653 45 G HN 0.690 nan 8.290 nan 0.000 0.518 46 S N -0.269 115.610 115.700 0.299 0.000 2.577 46 S HA 0.309 4.778 4.470 -0.002 0.000 0.219 46 S C 1.089 175.776 174.600 0.145 0.000 0.962 46 S CA 0.894 59.256 58.200 0.270 0.000 0.921 46 S CB 0.070 63.507 63.200 0.394 0.000 0.789 46 S HN 1.116 nan 8.310 nan 0.000 0.497 47 N N 0.815 119.555 118.700 0.066 0.000 2.901 47 N HA -0.166 4.572 4.740 -0.002 0.000 0.248 47 N C -1.110 174.199 175.510 -0.335 0.000 1.044 47 N CA 0.951 53.926 53.050 -0.125 0.000 0.847 47 N CB -1.962 36.422 38.487 -0.171 0.000 1.127 47 N HN 0.807 nan 8.380 nan 0.000 0.562 48 H N -0.459 118.643 119.070 0.055 0.000 2.622 48 H HA 0.705 5.260 4.556 -0.002 0.000 0.363 48 H C 0.547 175.847 175.328 -0.045 0.000 1.151 48 H CA -0.444 55.565 56.048 -0.064 0.000 1.184 48 H CB 1.323 30.966 29.762 -0.199 0.000 1.643 48 H HN 0.231 nan 8.280 nan 0.000 0.531 49 I N -1.150 119.408 120.570 -0.020 0.000 2.750 49 I HA 0.504 4.673 4.170 -0.002 0.000 0.308 49 I C -1.302 174.711 176.117 -0.173 0.000 1.016 49 I CA -0.965 60.367 61.300 0.054 0.000 1.098 49 I CB 1.635 39.687 38.000 0.087 0.000 1.279 49 I HN 0.448 nan 8.210 nan 0.000 0.454 50 Y N 2.824 123.199 120.300 0.124 0.000 2.488 50 Y HA 0.461 5.009 4.550 -0.002 0.000 0.330 50 Y C -2.493 173.435 175.900 0.048 0.000 1.013 50 Y CA -2.422 55.719 58.100 0.068 0.000 1.304 50 Y CB 1.252 39.737 38.460 0.040 0.000 1.098 50 Y HN 0.377 nan 8.280 nan 0.000 0.498 51 P HA 0.079 nan 4.420 nan 0.000 0.260 51 P C -0.327 177.023 177.300 0.084 0.000 1.185 51 P CA 0.560 63.715 63.100 0.092 0.000 0.763 51 P CB 0.756 32.489 31.700 0.055 0.000 0.776 52 A N 2.807 125.664 122.820 0.062 0.000 2.389 52 A HA 0.916 5.235 4.320 -0.002 0.000 0.293 52 A C -0.509 177.079 177.584 0.007 0.000 1.186 52 A CA -0.549 51.502 52.037 0.024 0.000 0.828 52 A CB 1.200 20.199 19.000 -0.001 0.000 1.369 52 A HN 0.359 nan 8.150 nan 0.000 0.446 53 K N 0.143 120.533 120.400 -0.016 0.000 2.613 53 K HA 0.603 4.921 4.320 -0.002 0.000 0.248 53 K C -0.833 175.744 176.600 -0.039 0.000 0.959 53 K CA -0.389 55.886 56.287 -0.020 0.000 0.855 53 K CB 1.077 33.567 32.500 -0.017 0.000 1.143 53 K HN 1.157 nan 8.250 nan 0.000 0.437 54 I N 4.081 124.631 120.570 -0.033 0.000 2.734 54 I HA 0.113 4.282 4.170 -0.002 0.000 0.301 54 I C 0.275 176.362 176.117 -0.050 0.000 1.127 54 I CA -0.509 60.765 61.300 -0.043 0.000 2.292 54 I CB -1.207 36.777 38.000 -0.027 0.000 1.590 54 I HN 0.686 nan 8.210 nan 0.000 1.053 63 K N 1.392 121.627 120.400 -0.275 0.000 2.118 63 K HA 1.015 5.334 4.320 -0.002 0.000 0.254 63 K C -0.477 175.941 176.600 -0.303 0.000 0.961 63 K CA -0.075 55.877 56.287 -0.560 0.000 0.876 63 K CB 2.069 34.062 32.500 -0.845 0.000 1.077 63 K HN 2.008 nan 8.250 nan 0.000 0.440 64 V N -3.330 116.411 119.914 -0.287 0.000 3.130 64 V HA 0.966 5.085 4.120 -0.002 0.000 0.310 64 V C -0.167 175.830 176.094 -0.163 0.000 1.158 64 V CA -0.605 61.585 62.300 -0.184 0.000 1.029 64 V CB 1.334 33.067 31.823 -0.151 0.000 1.057 64 V HN 1.172 nan 8.190 nan 0.000 0.436 65 E N 2.279 122.416 120.200 -0.106 0.000 2.151 65 E HA 0.688 5.037 4.350 -0.002 0.000 0.275 65 E C -0.708 175.863 176.600 -0.049 0.000 0.936 65 E CA -0.877 55.477 56.400 -0.077 0.000 0.777 65 E CB 1.537 31.205 29.700 -0.054 0.000 1.108 65 E HN 0.705 nan 8.360 nan 0.000 0.401 66 I N 3.637 124.183 120.570 -0.040 0.000 2.352 66 I HA 0.171 4.340 4.170 -0.002 0.000 0.290 66 I C 0.673 176.810 176.117 0.034 0.000 1.036 66 I CA -0.174 61.134 61.300 0.013 0.000 1.336 66 I CB 0.920 38.933 38.000 0.022 0.000 1.407 66 I HN 0.680 nan 8.210 nan 0.000 0.497 67 L N 5.803 127.054 121.223 0.047 0.000 2.728 67 L HA 0.511 4.850 4.340 -0.002 0.000 0.238 67 L C 0.798 177.690 176.870 0.036 0.000 1.143 67 L CA -0.143 54.716 54.840 0.032 0.000 0.937 67 L CB 0.106 42.178 42.059 0.022 0.000 1.225 67 L HN 0.811 nan 8.230 nan 0.000 0.507 68 G N 0.329 109.165 108.800 0.060 0.000 2.320 68 G HA2 0.364 4.322 3.960 -0.002 0.000 0.297 68 G HA3 0.364 4.322 3.960 -0.002 0.000 0.297 68 G C -1.856 173.039 174.900 -0.008 0.000 1.344 68 G CA -0.876 44.240 45.100 0.026 0.000 0.851 68 G HN -0.025 nan 8.290 nan 0.000 0.567 69 R N 0.385 120.824 120.500 -0.102 0.000 2.549 69 R HA 0.465 4.803 4.340 -0.002 0.000 0.291 69 R C -1.233 174.975 176.300 -0.153 0.000 1.164 69 R CA -0.441 55.485 56.100 -0.289 0.000 0.973 69 R CB 1.427 31.519 30.300 -0.348 0.000 1.210 69 R HN 0.580 nan 8.270 nan 0.000 0.422 70 E N 2.802 122.942 120.200 -0.100 0.000 2.244 70 E HA 0.282 4.631 4.350 -0.002 0.000 0.266 70 E C -1.140 175.518 176.600 0.096 0.000 0.914 70 E CA -1.104 55.297 56.400 0.003 0.000 0.794 70 E CB 2.368 32.060 29.700 -0.013 0.000 1.210 70 E HN 0.289 nan 8.360 nan 0.000 0.414 71 L N 1.993 123.275 121.223 0.099 0.000 2.360 71 L HA 0.379 4.718 4.340 -0.002 0.000 0.276 71 L C -0.678 176.150 176.870 -0.070 0.000 1.121 71 L CA 0.360 55.188 54.840 -0.021 0.000 0.845 71 L CB 0.614 42.668 42.059 -0.009 0.000 1.143 71 L HN 0.648 nan 8.230 nan 0.000 0.452 72 A N 3.768 126.514 122.820 -0.123 0.000 3.216 72 A HA 0.277 4.596 4.320 -0.002 0.000 0.321 72 A C -0.751 176.771 177.584 -0.103 0.000 1.042 72 A CA -0.593 51.392 52.037 -0.088 0.000 0.838 72 A CB -0.128 18.832 19.000 -0.068 0.000 1.136 72 A HN 0.612 nan 8.150 nan 0.000 0.483 73 D N 1.368 121.712 120.400 -0.093 0.000 2.344 73 D HA 0.226 4.865 4.640 -0.002 0.000 0.253 73 D C 0.482 176.747 176.300 -0.058 0.000 1.255 73 D CA 0.370 54.322 54.000 -0.080 0.000 0.894 73 D CB 0.748 41.509 40.800 -0.065 0.000 1.067 73 D HN 0.199 nan 8.370 nan 0.000 0.492 74 K N 3.013 123.374 120.400 -0.065 0.000 2.514 74 K HA 0.156 4.475 4.320 -0.002 0.000 0.207 74 K C -0.147 176.428 176.600 -0.042 0.000 1.035 74 K CA -0.309 55.944 56.287 -0.055 0.000 1.113 74 K CB 0.613 33.065 32.500 -0.079 0.000 0.846 74 K HN 0.432 nan 8.250 nan 0.000 0.491 75 E N 1.043 121.225 120.200 -0.029 0.000 2.277 75 E HA 0.123 4.471 4.350 -0.002 0.000 0.274 75 E C -0.105 176.501 176.600 0.010 0.000 1.022 75 E CA -0.227 56.164 56.400 -0.015 0.000 0.853 75 E CB 1.807 31.501 29.700 -0.011 0.000 1.086 75 E HN -0.041 nan 8.360 nan 0.000 0.397 76 S N 0.573 116.273 115.700 -0.000 0.000 2.603 76 S HA 0.051 4.520 4.470 -0.002 0.000 0.268 76 S C 0.998 175.616 174.600 0.030 0.000 1.317 76 S CA -0.118 58.083 58.200 0.002 0.000 1.012 76 S CB 0.303 63.464 63.200 -0.065 0.000 0.926 76 S HN 0.621 nan 8.310 nan 0.000 0.539 77 H N 2.002 121.078 119.070 0.010 0.000 2.529 77 H HA 0.329 4.883 4.556 -0.002 0.000 0.277 77 H C 0.419 175.759 175.328 0.020 0.000 0.999 77 H CA -0.019 56.036 56.048 0.012 0.000 1.256 77 H CB -0.083 29.688 29.762 0.014 0.000 1.402 77 H HN 0.310 nan 8.280 nan 0.000 0.566 78 L N 2.117 123.180 121.223 -0.268 0.000 2.290 78 L HA 0.436 4.775 4.340 -0.002 0.000 0.284 78 L C -0.081 176.751 176.870 -0.064 0.000 1.078 78 L CA -0.434 54.306 54.840 -0.166 0.000 0.815 78 L CB 0.261 42.205 42.059 -0.191 0.000 1.162 78 L HN 0.332 nan 8.230 nan 0.000 0.435 79 K N 6.697 127.081 120.400 -0.028 0.000 2.248 79 K HA 0.585 4.904 4.320 -0.002 0.000 0.281 79 K C -0.681 175.929 176.600 0.017 0.000 1.054 79 K CA -0.095 56.192 56.287 -0.000 0.000 0.903 79 K CB 0.140 32.647 32.500 0.011 0.000 1.077 79 K HN 0.702 nan 8.250 nan 0.000 0.474 80 I N 2.606 123.196 120.570 0.034 0.000 2.389 80 I HA 0.230 4.399 4.170 -0.002 0.000 0.288 80 I C -0.148 176.052 176.117 0.138 0.000 0.999 80 I CA -0.864 60.480 61.300 0.073 0.000 1.129 80 I CB 1.673 39.702 38.000 0.050 0.000 1.288 80 I HN 0.857 nan 8.210 nan 0.000 0.444 81 H N 6.759 125.881 119.070 0.086 0.000 2.541 81 H HA 0.462 5.017 4.556 -0.002 0.000 0.316 81 H C -1.229 174.229 175.328 0.217 0.000 1.043 81 H CA -0.962 55.179 56.048 0.154 0.000 1.232 81 H CB 1.471 31.349 29.762 0.192 0.000 1.406 81 H HN 0.475 nan 8.280 nan 0.000 0.469 82 L N 5.391 126.857 121.223 0.405 0.000 2.275 82 L HA 0.464 4.802 4.340 -0.002 0.000 0.288 82 L C -0.027 176.903 176.870 0.100 0.000 1.046 82 L CA -0.117 54.852 54.840 0.214 0.000 0.805 82 L CB 1.184 43.279 42.059 0.060 0.000 1.193 82 L HN 0.768 nan 8.230 nan 0.000 0.426 83 G N 3.988 112.623 108.800 -0.276 0.000 2.547 83 G HA2 0.457 4.416 3.960 -0.002 0.000 0.327 83 G HA3 0.457 4.416 3.960 -0.002 0.000 0.327 83 G C -0.983 173.566 174.900 -0.585 0.000 1.118 83 G CA -0.347 44.099 45.100 -1.090 0.000 1.022 83 G HN 0.620 nan 8.290 nan 0.000 0.464 84 Q N 2.652 122.227 119.800 -0.376 0.000 2.348 84 Q HA 0.462 4.800 4.340 -0.002 0.000 0.265 84 Q C -0.411 175.470 176.000 -0.198 0.000 0.998 84 Q CA -0.515 55.149 55.803 -0.232 0.000 0.831 84 Q CB 1.670 30.296 28.738 -0.187 0.000 1.251 84 Q HN 0.287 nan 8.270 nan 0.000 0.456 85 V N 6.344 126.156 119.914 -0.170 0.000 2.572 85 V HA 0.137 4.255 4.120 -0.002 0.000 0.291 85 V C 0.986 177.020 176.094 -0.099 0.000 1.039 85 V CA -0.168 62.053 62.300 -0.131 0.000 1.055 85 V CB -0.225 31.510 31.823 -0.146 0.000 0.969 85 V HN 0.859 nan 8.190 nan 0.000 0.482 86 I N 3.082 123.623 120.570 -0.048 0.000 3.378 86 I HA 0.719 4.888 4.170 -0.002 0.000 0.284 86 I C 0.444 176.542 176.117 -0.031 0.000 1.157 86 I CA -0.041 61.256 61.300 -0.005 0.000 1.193 86 I CB 1.165 39.237 38.000 0.119 0.000 1.461 86 I HN 0.752 nan 8.210 nan 0.000 0.674 87 S N -0.141 115.560 115.700 0.002 0.000 2.661 87 S HA 0.726 5.195 4.470 -0.002 0.000 0.268 87 S C -0.052 174.562 174.600 0.023 0.000 1.162 87 S CA -0.623 57.569 58.200 -0.013 0.000 0.817 87 S CB 0.768 63.946 63.200 -0.037 0.000 1.141 87 S HN 1.133 nan 8.310 nan 0.000 0.477 94 F N 2.385 122.269 119.950 -0.111 0.000 2.095 94 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 94 F C 2.011 177.746 175.800 -0.107 0.000 1.104 94 F CA 2.444 60.393 58.000 -0.086 0.000 1.232 94 F CB -0.449 38.510 39.000 -0.068 0.000 0.987 94 F HN 0.046 nan 8.300 nan 0.000 0.475 95 T N 2.098 116.583 114.554 -0.115 0.000 2.652 95 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 95 T C 2.060 176.583 174.700 -0.295 0.000 1.039 95 T CA 1.866 63.842 62.100 -0.206 0.000 1.153 95 T CB -0.414 68.386 68.868 -0.114 0.000 0.863 95 T HN 0.162 nan 8.240 nan 0.000 0.428 96 I N 1.424 121.822 120.570 -0.287 0.000 2.118 96 I HA -0.223 3.946 4.170 -0.002 0.000 0.241 96 I C 2.637 178.624 176.117 -0.217 0.000 1.070 96 I CA 1.577 62.737 61.300 -0.233 0.000 1.327 96 I CB -1.437 36.434 38.000 -0.216 0.000 1.034 96 I HN 0.383 nan 8.210 nan 0.000 0.405 97 Q N 0.694 120.343 119.800 -0.251 0.000 2.030 97 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 97 Q C 2.327 178.161 176.000 -0.277 0.000 0.986 97 Q CA 1.792 57.455 55.803 -0.232 0.000 0.843 97 Q CB 0.040 28.641 28.738 -0.228 0.000 0.904 97 Q HN 0.467 nan 8.270 nan 0.000 0.420 98 K N -0.364 119.759 120.400 -0.462 0.000 2.097 98 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 98 K C 2.231 178.687 176.600 -0.239 0.000 1.050 98 K CA 1.157 57.207 56.287 -0.394 0.000 0.938 98 K CB -0.036 32.090 32.500 -0.622 0.000 0.718 98 K HN 0.059 nan 8.250 nan 0.000 0.442 99 S N 0.933 116.498 115.700 -0.224 0.000 2.382 99 S HA -0.095 4.374 4.470 -0.002 0.000 0.228 99 S C 2.120 176.656 174.600 -0.107 0.000 1.027 99 S CA 0.913 59.032 58.200 -0.135 0.000 0.991 99 S CB -0.134 62.995 63.200 -0.118 0.000 0.823 99 S HN 0.037 nan 8.310 nan 0.000 0.469 100 V N 1.995 121.838 119.914 -0.118 0.000 2.295 100 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 100 V C 2.309 178.353 176.094 -0.083 0.000 1.049 100 V CA 1.703 63.949 62.300 -0.089 0.000 1.024 100 V CB -0.655 31.117 31.823 -0.085 0.000 0.648 100 V HN 0.509 nan 8.190 nan 0.000 0.447 101 E N -0.026 120.116 120.200 -0.097 0.000 2.118 101 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 101 E C 1.901 178.461 176.600 -0.067 0.000 0.992 101 E CA 1.160 57.511 56.400 -0.082 0.000 0.804 101 E CB -0.186 29.460 29.700 -0.090 0.000 0.741 101 E HN 0.512 nan 8.360 nan 0.000 0.458 102 L N -0.290 120.891 121.223 -0.069 0.000 2.627 102 L HA 0.117 4.455 4.340 -0.002 0.000 0.233 102 L C 1.238 178.083 176.870 -0.043 0.000 1.144 102 L CA 0.332 55.141 54.840 -0.051 0.000 0.892 102 L CB -0.005 42.025 42.059 -0.048 0.000 1.039 102 L HN 0.306 nan 8.230 nan 0.000 0.442 103 G N -0.061 108.711 108.800 -0.047 0.000 2.157 103 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.239 103 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.239 103 G C 0.290 175.171 174.900 -0.033 0.000 0.982 103 G CA 0.140 45.216 45.100 -0.040 0.000 0.650 103 G HN 0.141 nan 8.290 nan 0.000 0.527 104 V N 0.973 120.867 119.914 -0.034 0.000 2.788 104 V HA 0.194 4.313 4.120 -0.002 0.000 0.307 104 V C 1.443 177.523 176.094 -0.023 0.000 1.069 104 V CA 1.070 63.358 62.300 -0.020 0.000 1.173 104 V CB 0.687 32.497 31.823 -0.022 0.000 0.925 104 V HN 0.422 nan 8.190 nan 0.000 0.492 105 N N 3.799 122.491 118.700 -0.013 0.000 2.368 105 N HA 0.092 4.831 4.740 -0.002 0.000 0.178 105 N C -0.320 175.157 175.510 -0.054 0.000 1.021 105 N CA 0.761 53.797 53.050 -0.024 0.000 0.875 105 N CB 0.744 39.225 38.487 -0.010 0.000 1.020 105 N HN 0.489 nan 8.380 nan 0.000 0.433 106 V N 1.829 121.688 119.914 -0.091 0.000 2.686 106 V HA 0.474 4.592 4.120 -0.002 0.000 0.306 106 V C -0.688 175.307 176.094 -0.165 0.000 1.065 106 V CA -0.632 61.540 62.300 -0.213 0.000 0.894 106 V CB 2.676 34.191 31.823 -0.514 0.000 1.004 106 V HN -0.021 nan 8.190 nan 0.000 0.424 107 I N 2.902 123.413 120.570 -0.099 0.000 2.418 107 I HA 0.485 4.653 4.170 -0.002 0.000 0.287 107 I C -0.282 175.854 176.117 0.031 0.000 1.008 107 I CA -0.180 61.113 61.300 -0.012 0.000 1.104 107 I CB 2.318 40.300 38.000 -0.030 0.000 1.264 107 I HN 0.540 nan 8.210 nan 0.000 0.438 108 T N 7.238 121.846 114.554 0.090 0.000 2.788 108 T HA 0.373 4.722 4.350 -0.002 0.000 0.296 108 T C -2.582 172.079 174.700 -0.065 0.000 1.009 108 T CA -1.449 60.702 62.100 0.084 0.000 0.949 108 T CB 1.276 70.292 68.868 0.246 0.000 0.946 108 T HN 0.240 nan 8.240 nan 0.000 0.453 109 P HA 0.373 nan 4.420 nan 0.000 0.276 109 P C -0.847 176.473 177.300 0.033 0.000 1.230 109 P CA -0.353 62.779 63.100 0.053 0.000 0.776 109 P CB 0.651 32.529 31.700 0.296 0.000 0.888 110 L N 2.021 123.236 121.223 -0.013 0.000 2.333 110 L HA 0.617 4.955 4.340 -0.002 0.000 0.263 110 L C -0.517 176.427 176.870 0.124 0.000 1.014 110 L CA -0.877 53.979 54.840 0.027 0.000 0.820 110 L CB 2.115 44.110 42.059 -0.107 0.000 1.352 110 L HN 0.401 nan 8.230 nan 0.000 0.421 111 W N 1.745 123.048 121.300 0.005 0.000 2.573 111 W HA 0.631 5.290 4.660 -0.001 0.000 0.326 111 W C -0.190 176.335 176.519 0.010 0.000 1.049 111 W CA -0.192 57.162 57.345 0.016 0.000 1.220 111 W CB 1.817 31.294 29.460 0.029 0.000 1.373 111 W HN 0.572 nan 8.180 nan 0.000 0.507 112 S N 2.983 118.193 115.700 -0.817 0.000 2.627 112 S HA 0.245 4.714 4.470 -0.002 0.000 0.283 112 S C 0.525 174.346 174.600 -1.298 0.000 1.127 112 S CA -0.599 57.190 58.200 -0.685 0.000 0.863 112 S CB 1.789 64.790 63.200 -0.332 0.000 1.121 112 S HN 0.765 nan 8.310 nan 0.000 0.479 113 E N 0.577 120.366 120.200 -0.685 0.000 2.118 113 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 113 E C 1.811 178.173 176.600 -0.397 0.000 0.992 113 E CA 1.511 57.628 56.400 -0.472 0.000 0.804 113 E CB -0.178 29.466 29.700 -0.094 0.000 0.741 113 E HN 0.771 nan 8.360 nan 0.000 0.458 114 R N 0.071 120.368 120.500 -0.337 0.000 2.507 114 R HA 0.135 4.474 4.340 -0.002 0.000 0.298 114 R C 1.891 178.037 176.300 -0.257 0.000 0.999 114 R CA 0.620 56.583 56.100 -0.230 0.000 1.082 114 R CB -1.686 28.526 30.300 -0.147 0.000 1.246 114 R HN 0.546 nan 8.270 nan 0.000 0.553 115 C N -2.424 116.632 119.300 -0.408 0.000 2.419 115 C HA 0.323 4.782 4.460 -0.002 0.000 0.281 115 C C 2.304 177.173 174.990 -0.202 0.000 1.336 115 C CA 0.848 59.667 59.018 -0.332 0.000 1.770 115 C CB -0.481 26.977 27.740 -0.470 0.000 1.929 115 C HN 1.296 nan 8.230 nan 0.000 0.509 116 G N -0.102 108.593 108.800 -0.175 0.000 2.195 116 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.246 116 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.246 116 G C -0.034 174.877 174.900 0.018 0.000 0.984 116 G CA 0.288 45.355 45.100 -0.055 0.000 0.633 116 G HN 0.981 nan 8.290 nan 0.000 0.525 117 V N 0.671 120.612 119.914 0.045 0.000 2.612 117 V HA 0.567 4.685 4.120 -0.002 0.000 0.301 117 V C 0.598 176.885 176.094 0.323 0.000 1.046 117 V CA -0.858 61.532 62.300 0.150 0.000 0.946 117 V CB 1.821 33.736 31.823 0.153 0.000 1.003 117 V HN 0.271 nan 8.190 nan 0.000 0.459 118 K N 2.264 122.807 120.400 0.237 0.000 2.205 118 K HA 0.524 4.842 4.320 -0.002 0.000 0.279 118 K C -0.839 175.845 176.600 0.139 0.000 1.027 118 K CA -0.603 55.820 56.287 0.227 0.000 0.932 118 K CB 1.400 33.972 32.500 0.121 0.000 1.032 118 K HN 0.471 nan 8.250 nan 0.000 0.466 119 L N 3.528 124.737 121.223 -0.023 0.000 2.312 119 L HA 0.302 4.640 4.340 -0.002 0.000 0.281 119 L C -0.971 175.805 176.870 -0.156 0.000 1.070 119 L CA 0.287 54.991 54.840 -0.228 0.000 0.805 119 L CB 0.848 42.447 42.059 -0.766 0.000 1.174 119 L HN 0.742 nan 8.230 nan 0.000 0.434 120 D N 2.711 123.046 120.400 -0.109 0.000 2.579 120 D HA 0.510 5.149 4.640 -0.002 0.000 0.257 120 D C 0.521 176.776 176.300 -0.075 0.000 1.176 120 D CA -0.141 53.810 54.000 -0.082 0.000 0.914 120 D CB 1.063 41.834 40.800 -0.048 0.000 1.431 120 D HN 0.521 nan 8.370 nan 0.000 0.454 121 A N -0.138 122.646 122.820 -0.061 0.000 1.958 121 A HA -0.115 4.204 4.320 -0.002 0.000 0.221 121 A C 2.147 179.706 177.584 -0.040 0.000 1.178 121 A CA 2.918 54.925 52.037 -0.049 0.000 0.642 121 A CB -1.724 17.253 19.000 -0.039 0.000 0.816 121 A HN 0.782 nan 8.150 nan 0.000 0.453 122 E N -1.218 118.959 120.200 -0.039 0.000 2.204 122 E HA 0.105 4.454 4.350 -0.002 0.000 0.194 122 E C 1.037 177.614 176.600 -0.038 0.000 0.989 122 E CA 1.224 57.602 56.400 -0.037 0.000 0.824 122 E CB -0.355 29.321 29.700 -0.039 0.000 0.756 122 E HN 0.613 nan 8.360 nan 0.000 0.477 126 K N 0.771 121.084 120.400 -0.146 0.000 2.097 126 K HA 0.027 4.346 4.320 -0.002 0.000 0.205 126 K C 1.942 178.391 176.600 -0.251 0.000 1.050 126 K CA 1.091 57.285 56.287 -0.155 0.000 0.938 126 K CB 0.189 32.621 32.500 -0.114 0.000 0.718 126 K HN -0.122 nan 8.250 nan 0.000 0.442 127 K N 0.731 120.907 120.400 -0.373 0.000 2.026 127 K HA -0.095 4.223 4.320 -0.002 0.000 0.208 127 K C 2.053 178.071 176.600 -0.969 0.000 1.048 127 K CA 1.339 57.218 56.287 -0.679 0.000 0.929 127 K CB -0.320 31.670 32.500 -0.851 0.000 0.713 127 K HN 0.230 nan 8.250 nan 0.000 0.439 128 I N 1.176 121.301 120.570 -0.742 0.000 2.248 128 I HA -0.336 3.832 4.170 -0.002 0.000 0.248 128 I C 2.378 178.380 176.117 -0.192 0.000 1.107 128 I CA 1.237 62.294 61.300 -0.405 0.000 1.373 128 I CB -0.158 37.752 38.000 -0.150 0.000 1.055 128 I HN 0.167 nan 8.210 nan 0.000 0.418 129 Q N 0.357 120.050 119.800 -0.178 0.000 2.096 129 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 129 Q C 2.210 178.162 176.000 -0.081 0.000 0.982 129 Q CA 1.753 57.498 55.803 -0.095 0.000 0.850 129 Q CB -0.175 28.513 28.738 -0.084 0.000 0.901 129 Q HN 0.511 nan 8.270 nan 0.000 0.422 130 Q N -1.302 118.408 119.800 -0.150 0.000 2.124 130 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 130 Q C 1.609 177.653 176.000 0.073 0.000 0.977 130 Q CA 1.309 57.073 55.803 -0.064 0.000 0.850 130 Q CB -0.177 28.506 28.738 -0.091 0.000 0.901 130 Q HN 0.476 nan 8.270 nan 0.000 0.429 131 W N 0.843 122.136 121.300 -0.013 0.000 2.374 131 W HA -0.116 4.543 4.660 -0.002 0.000 0.288 131 W C 2.182 178.681 176.519 -0.034 0.000 1.218 131 W CA 0.835 58.168 57.345 -0.020 0.000 1.245 131 W CB -0.922 28.528 29.460 -0.017 0.000 1.126 131 W HN 0.281 nan 8.180 nan 0.000 0.545 132 Q N 1.041 120.934 119.800 0.155 0.000 2.170 132 Q HA -0.160 4.178 4.340 -0.002 0.000 0.203 132 Q C 1.923 177.932 176.000 0.016 0.000 0.976 132 Q CA 1.917 57.758 55.803 0.063 0.000 0.858 132 Q CB -0.247 28.506 28.738 0.025 0.000 0.907 132 Q HN 0.192 nan 8.270 nan 0.000 0.433 133 K N -0.515 119.901 120.400 0.027 0.000 2.155 133 K HA -0.044 4.274 4.320 -0.002 0.000 0.203 133 K C 1.790 178.394 176.600 0.006 0.000 1.052 133 K CA 0.813 57.101 56.287 0.002 0.000 0.948 133 K CB -0.007 32.500 32.500 0.012 0.000 0.728 133 K HN 0.196 nan 8.250 nan 0.000 0.448 134 I N 1.676 122.274 120.570 0.048 0.000 2.127 134 I HA -0.257 3.911 4.170 -0.002 0.000 0.241 134 I C 2.518 178.631 176.117 -0.006 0.000 1.075 134 I CA 1.416 62.736 61.300 0.033 0.000 1.334 134 I CB -1.564 36.478 38.000 0.070 0.000 1.040 134 I HN 0.095 nan 8.210 nan 0.000 0.405 135 A N 1.248 124.064 122.820 -0.007 0.000 1.859 135 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 135 A C 2.424 179.974 177.584 -0.055 0.000 1.198 135 A CA 1.960 53.974 52.037 -0.038 0.000 0.629 135 A CB -1.024 17.954 19.000 -0.037 0.000 0.830 135 A HN 0.385 nan 8.150 nan 0.000 0.446 136 I N -0.238 120.275 120.570 -0.095 0.000 2.151 136 I HA -0.340 3.829 4.170 -0.002 0.000 0.243 136 I C 2.983 179.095 176.117 -0.007 0.000 1.080 136 I CA 1.325 62.539 61.300 -0.143 0.000 1.339 136 I CB -0.359 37.477 38.000 -0.273 0.000 1.039 136 I HN 0.377 nan 8.210 nan 0.000 0.409 137 A N 0.479 123.291 122.820 -0.013 0.000 1.933 137 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 137 A C 2.494 180.087 177.584 0.015 0.000 1.175 137 A CA 1.888 53.927 52.037 0.004 0.000 0.628 137 A CB -0.832 18.153 19.000 -0.025 0.000 0.814 137 A HN 0.462 nan 8.150 nan 0.000 0.444 138 A N -1.293 121.522 122.820 -0.009 0.000 1.969 138 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 138 A C 2.236 179.807 177.584 -0.022 0.000 1.169 138 A CA 1.519 53.541 52.037 -0.026 0.000 0.635 138 A CB -1.087 17.879 19.000 -0.057 0.000 0.810 138 A HN 0.589 nan 8.150 nan 0.000 0.445 139 C N -0.749 118.551 119.300 -0.000 0.000 2.440 139 C HA -0.045 4.413 4.460 -0.002 0.000 0.278 139 C C 2.598 177.564 174.990 -0.041 0.000 1.295 139 C CA 1.048 60.046 59.018 -0.033 0.000 1.738 139 C CB -1.160 26.593 27.740 0.022 0.000 1.987 139 C HN 0.687 nan 8.230 nan 0.000 0.492 140 E N 0.476 120.772 120.200 0.161 0.000 2.077 140 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 140 E C 2.248 178.892 176.600 0.075 0.000 0.989 140 E CA 1.343 57.878 56.400 0.226 0.000 0.800 140 E CB -0.128 29.742 29.700 0.282 0.000 0.746 140 E HN 0.690 nan 8.360 nan 0.000 0.452 141 Q N -0.233 119.591 119.800 0.041 0.000 1.990 141 Q HA -0.152 4.187 4.340 -0.002 0.000 0.200 141 Q C 2.662 178.654 176.000 -0.014 0.000 0.980 141 Q CA 1.719 57.532 55.803 0.017 0.000 0.832 141 Q CB -0.366 28.377 28.738 0.009 0.000 0.897 141 Q HN 0.500 nan 8.270 nan 0.000 0.427 142 C N -0.981 118.295 119.300 -0.040 0.000 2.500 142 C HA 0.446 4.904 4.460 -0.002 0.000 0.273 142 C C 1.684 176.627 174.990 -0.079 0.000 1.428 142 C CA 0.153 59.138 59.018 -0.055 0.000 1.766 142 C CB -0.952 26.752 27.740 -0.060 0.000 1.817 142 C HN 0.721 nan 8.230 nan 0.000 0.543 143 G N 0.402 109.130 108.800 -0.120 0.000 2.159 143 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.227 143 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.227 143 G C 0.070 174.829 174.900 -0.235 0.000 0.986 143 G CA -0.032 44.969 45.100 -0.164 0.000 0.651 143 G HN 0.723 nan 8.290 nan 0.000 0.523 144 R N 0.260 120.614 120.500 -0.243 0.000 2.438 144 R HA 0.355 4.693 4.340 -0.002 0.000 0.287 144 R C 0.482 176.538 176.300 -0.407 0.000 1.077 144 R CA -0.169 55.792 56.100 -0.232 0.000 1.034 144 R CB 0.292 30.507 30.300 -0.140 0.000 0.993 144 R HN 0.140 nan 8.270 nan 0.000 0.459 145 N N 2.139 120.679 118.700 -0.267 0.000 2.204 145 N HA 0.179 4.918 4.740 -0.002 0.000 0.219 145 N C -0.507 175.055 175.510 0.087 0.000 1.151 145 N CA 0.277 53.210 53.050 -0.194 0.000 0.867 145 N CB 0.834 39.255 38.487 -0.112 0.000 1.043 145 N HN 0.432 nan 8.380 nan 0.000 0.516 146 I N 1.213 121.809 120.570 0.043 0.000 2.418 146 I HA 0.246 4.415 4.170 -0.002 0.000 0.287 146 I C -0.501 175.661 176.117 0.075 0.000 1.008 146 I CA -0.794 60.563 61.300 0.096 0.000 1.104 146 I CB 2.524 40.550 38.000 0.044 0.000 1.264 146 I HN -0.360 nan 8.210 nan 0.000 0.438 147 V N 8.193 128.167 119.914 0.100 0.000 2.406 147 V HA 0.278 4.396 4.120 -0.002 0.000 0.272 147 V C -2.006 174.083 176.094 -0.009 0.000 1.043 147 V CA -1.543 60.764 62.300 0.011 0.000 0.915 147 V CB 0.822 32.579 31.823 -0.110 0.000 0.988 147 V HN 0.575 nan 8.190 nan 0.000 0.466 148 P HA 0.135 nan 4.420 nan 0.000 0.268 148 P C -0.238 177.047 177.300 -0.026 0.000 1.205 148 P CA -0.171 62.913 63.100 -0.027 0.000 0.771 148 P CB 0.581 32.259 31.700 -0.038 0.000 0.858 149 E N 2.532 122.719 120.200 -0.022 0.000 2.313 149 E HA 0.160 4.508 4.350 -0.002 0.000 0.276 149 E C -0.483 176.116 176.600 -0.001 0.000 1.031 149 E CA -0.593 55.802 56.400 -0.008 0.000 0.857 149 E CB 0.423 30.121 29.700 -0.003 0.000 1.040 149 E HN 0.230 nan 8.360 nan 0.000 0.408 150 I N 5.636 126.226 120.570 0.034 0.000 2.281 150 I HA 0.203 4.371 4.170 -0.002 0.000 0.293 150 I C 0.923 177.090 176.117 0.084 0.000 1.085 150 I CA -0.040 61.307 61.300 0.079 0.000 1.257 150 I CB -0.173 37.920 38.000 0.155 0.000 1.430 150 I HN 0.479 nan 8.210 nan 0.000 0.489 151 R N 5.983 126.532 120.500 0.081 0.000 2.738 151 R HA 0.326 4.664 4.340 -0.002 0.000 0.275 151 R C -2.155 174.212 176.300 0.111 0.000 1.121 151 R CA -1.402 54.755 56.100 0.094 0.000 1.207 151 R CB -0.025 30.348 30.300 0.123 0.000 1.141 151 R HN 0.255 nan 8.270 nan 0.000 0.571 152 P HA -0.037 nan 4.420 nan 0.000 0.269 152 P C -0.178 177.192 177.300 0.117 0.000 1.209 152 P CA -0.175 62.978 63.100 0.089 0.000 0.776 152 P CB 0.400 32.145 31.700 0.075 0.000 0.876 156 L N 1.900 123.290 121.223 0.278 0.000 2.042 156 L HA -0.192 4.146 4.340 -0.002 0.000 0.210 156 L C 2.019 179.044 176.870 0.257 0.000 1.076 156 L CA 1.929 56.907 54.840 0.230 0.000 0.749 156 L CB -0.245 41.881 42.059 0.110 0.000 0.893 156 L HN 0.662 nan 8.230 nan 0.000 0.432 157 Q N -0.593 119.330 119.800 0.206 0.000 2.170 157 Q HA -0.193 4.146 4.340 -0.002 0.000 0.203 157 Q C 1.772 177.874 176.000 0.170 0.000 0.976 157 Q CA 1.654 57.555 55.803 0.163 0.000 0.858 157 Q CB -0.193 28.623 28.738 0.130 0.000 0.907 157 Q HN 0.668 nan 8.270 nan 0.000 0.433 158 D N -0.371 120.143 120.400 0.190 0.000 2.123 158 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 158 D C 1.428 177.850 176.300 0.203 0.000 0.976 158 D CA 0.684 54.783 54.000 0.164 0.000 0.831 158 D CB -0.351 40.539 40.800 0.151 0.000 0.974 158 D HN 0.326 nan 8.370 nan 0.000 0.469 159 W N 1.504 122.857 121.300 0.089 0.000 2.363 159 W HA -0.229 4.430 4.660 -0.003 0.000 0.296 159 W C 2.246 178.823 176.519 0.097 0.000 1.212 159 W CA 1.059 58.453 57.345 0.082 0.000 1.260 159 W CB -0.337 29.175 29.460 0.087 0.000 1.131 159 W HN -0.059 nan 8.180 nan 0.000 0.530 160 C N 0.501 119.978 119.300 0.295 0.000 2.410 160 C HA -0.062 4.396 4.460 -0.002 0.000 0.281 160 C C 2.710 177.732 174.990 0.054 0.000 1.318 160 C CA 1.475 60.630 59.018 0.229 0.000 1.776 160 C CB -1.843 26.073 27.740 0.292 0.000 1.942 160 C HN 0.455 nan 8.230 nan 0.000 0.508 161 A N -0.325 122.506 122.820 0.018 0.000 2.307 161 A HA 0.140 4.458 4.320 -0.002 0.000 0.218 161 A C 0.582 178.114 177.584 -0.085 0.000 1.228 161 A CA 0.014 52.041 52.037 -0.017 0.000 0.857 161 A CB -0.249 18.766 19.000 0.026 0.000 0.897 161 A HN 0.651 nan 8.150 nan 0.000 0.495 162 E N 1.169 121.263 120.200 -0.176 0.000 2.398 162 E HA 0.132 4.480 4.350 -0.002 0.000 0.263 162 E C -0.742 175.732 176.600 -0.210 0.000 1.046 162 E CA 0.004 56.289 56.400 -0.191 0.000 0.908 162 E CB 0.403 29.928 29.700 -0.290 0.000 0.963 162 E HN 0.370 nan 8.360 nan 0.000 0.431 163 N N 1.875 120.489 118.700 -0.143 0.000 2.258 163 N HA 0.161 4.900 4.740 -0.002 0.000 0.299 163 N C -0.939 174.505 175.510 -0.110 0.000 1.047 163 N CA -0.357 52.610 53.050 -0.139 0.000 0.814 163 N CB 1.681 40.108 38.487 -0.100 0.000 1.413 163 N HN 0.489 nan 8.380 nan 0.000 0.478 164 D N -1.016 119.314 120.400 -0.117 0.000 2.672 164 D HA 0.125 4.764 4.640 -0.002 0.000 0.321 164 D C 0.836 177.088 176.300 -0.081 0.000 1.496 164 D CA 0.118 54.071 54.000 -0.078 0.000 0.901 164 D CB -0.614 40.154 40.800 -0.054 0.000 1.441 164 D HN 0.701 nan 8.370 nan 0.000 0.423 165 G N 0.041 108.779 108.800 -0.104 0.000 2.179 165 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.260 165 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.260 165 G C 0.598 175.428 174.900 -0.117 0.000 0.977 165 G CA 0.311 45.351 45.100 -0.100 0.000 0.641 165 G HN 1.039 nan 8.290 nan 0.000 0.533 166 A N -0.303 122.434 122.820 -0.139 0.000 2.340 166 A HA 0.732 5.051 4.320 -0.002 0.000 0.268 166 A C 0.410 177.869 177.584 -0.208 0.000 1.100 166 A CA 0.024 51.971 52.037 -0.150 0.000 0.803 166 A CB 0.809 19.730 19.000 -0.131 0.000 1.043 166 A HN 1.572 nan 8.150 nan 0.000 0.488 167 L N 1.671 122.773 121.223 -0.201 0.000 2.361 167 L HA 0.274 4.613 4.340 -0.002 0.000 0.278 167 L C 0.119 176.816 176.870 -0.288 0.000 1.113 167 L CA 0.437 55.135 54.840 -0.236 0.000 0.849 167 L CB 0.087 42.011 42.059 -0.225 0.000 1.155 167 L HN 0.600 nan 8.230 nan 0.000 0.452 168 K N 6.663 126.804 120.400 -0.432 0.000 2.258 168 K HA 0.501 4.820 4.320 -0.002 0.000 0.284 168 K C -1.093 175.261 176.600 -0.411 0.000 1.051 168 K CA -0.231 55.627 56.287 -0.715 0.000 0.923 168 K CB 0.803 32.389 32.500 -1.524 0.000 1.046 168 K HN 0.596 nan 8.250 nan 0.000 0.474 169 L N 3.583 124.780 121.223 -0.043 0.000 2.362 169 L HA 0.478 4.817 4.340 -0.002 0.000 0.271 169 L C -0.365 176.796 176.870 0.484 0.000 1.002 169 L CA -1.055 53.922 54.840 0.229 0.000 0.818 169 L CB 1.704 43.838 42.059 0.125 0.000 1.298 169 L HN 0.782 nan 8.230 nan 0.000 0.420 170 N N 2.707 121.644 118.700 0.395 0.000 2.494 170 N HA 0.450 5.189 4.740 -0.002 0.000 0.270 170 N C -1.561 174.056 175.510 0.178 0.000 1.285 170 N CA -0.767 52.431 53.050 0.248 0.000 0.812 170 N CB 1.947 40.495 38.487 0.102 0.000 1.557 170 N HN 0.463 nan 8.380 nan 0.000 0.487 171 L N 1.219 122.515 121.223 0.123 0.000 2.290 171 L HA 0.338 4.676 4.340 -0.002 0.000 0.284 171 L C -0.047 176.897 176.870 0.123 0.000 1.078 171 L CA -0.236 54.669 54.840 0.108 0.000 0.815 171 L CB 0.334 42.427 42.059 0.056 0.000 1.162 171 L HN 0.558 nan 8.230 nan 0.000 0.435 172 H N 4.637 123.736 119.070 0.048 0.000 2.954 172 H HA 0.263 4.817 4.556 -0.003 0.000 0.361 172 H C -2.373 172.973 175.328 0.031 0.000 1.122 172 H CA -1.610 54.457 56.048 0.031 0.000 1.217 172 H CB 2.983 32.766 29.762 0.035 0.000 1.776 172 H HN 0.239 nan 8.280 nan 0.000 0.533 173 P HA -0.073 nan 4.420 nan 0.000 0.222 173 P C 1.179 178.607 177.300 0.213 0.000 1.147 173 P CA 1.009 64.171 63.100 0.103 0.000 0.790 173 P CB 0.142 31.824 31.700 -0.030 0.000 0.780 174 R N -0.451 120.313 120.500 0.440 0.000 2.310 174 R HA 0.287 4.625 4.340 -0.002 0.000 0.202 174 R C 0.597 176.929 176.300 0.053 0.000 0.933 174 R CA 0.006 56.195 56.100 0.148 0.000 1.054 174 R CB -0.288 30.034 30.300 0.037 0.000 0.985 174 R HN -0.043 nan 8.270 nan 0.000 0.489 175 A N 0.770 123.661 122.820 0.119 0.000 2.492 175 A HA -0.005 4.313 4.320 -0.002 0.000 0.236 175 A C 0.214 177.849 177.584 0.086 0.000 1.078 175 A CA -0.003 52.104 52.037 0.117 0.000 0.773 175 A CB 0.115 19.218 19.000 0.172 0.000 1.023 175 A HN 0.511 nan 8.150 nan 0.000 0.504 176 H N 0.052 119.104 119.070 -0.030 0.000 2.361 176 H HA 0.047 4.602 4.556 -0.001 0.000 0.308 176 H C -0.213 175.060 175.328 -0.093 0.000 1.053 176 H CA 0.956 56.925 56.048 -0.131 0.000 1.377 176 H CB 0.002 29.568 29.762 -0.328 0.000 1.434 176 H HN 0.705 nan 8.280 nan 0.000 0.548 177 Y N 1.551 121.964 120.300 0.188 0.000 2.326 177 Y HA 0.060 4.609 4.550 -0.002 0.000 0.333 177 Y C 1.124 177.087 175.900 0.105 0.000 1.240 177 Y CA -0.429 57.744 58.100 0.122 0.000 1.365 177 Y CB 0.828 39.343 38.460 0.092 0.000 1.289 177 Y HN 0.059 nan 8.280 nan 0.000 0.548 178 S N 0.728 116.601 115.700 0.289 0.000 2.767 178 S HA 0.454 4.922 4.470 -0.002 0.000 0.300 178 S C 0.791 175.506 174.600 0.191 0.000 1.123 178 S CA -0.705 57.608 58.200 0.188 0.000 0.992 178 S CB 0.743 64.022 63.200 0.132 0.000 1.138 178 S HN 0.644 nan 8.310 nan 0.000 0.550 179 I N 0.841 121.503 120.570 0.154 0.000 2.315 179 I HA -0.085 4.084 4.170 -0.002 0.000 0.248 179 I C 2.683 178.927 176.117 0.212 0.000 1.117 179 I CA 1.080 62.491 61.300 0.185 0.000 1.404 179 I CB -0.249 37.842 38.000 0.151 0.000 1.071 179 I HN 0.763 nan 8.210 nan 0.000 0.419 180 K N 0.602 121.066 120.400 0.106 0.000 2.209 180 K HA -0.174 4.144 4.320 -0.002 0.000 0.204 180 K C 1.825 178.494 176.600 0.114 0.000 1.048 180 K CA 1.883 58.190 56.287 0.033 0.000 0.940 180 K CB -0.008 32.498 32.500 0.010 0.000 0.729 180 K HN 0.429 nan 8.250 nan 0.000 0.451 181 T N -1.472 113.193 114.554 0.185 0.000 3.086 181 T HA 0.213 4.561 4.350 -0.002 0.000 0.250 181 T C 0.806 175.632 174.700 0.209 0.000 1.074 181 T CA -0.385 61.851 62.100 0.228 0.000 0.988 181 T CB -0.178 68.855 68.868 0.274 0.000 0.988 181 T HN -0.014 nan 8.240 nan 0.000 0.530 182 L N 3.037 124.330 121.223 0.116 0.000 2.615 182 L HA 0.106 4.444 4.340 -0.002 0.000 0.284 182 L C -0.573 176.222 176.870 -0.126 0.000 1.237 182 L CA -1.097 53.619 54.840 -0.205 0.000 0.905 182 L CB 0.262 42.217 42.059 -0.173 0.000 1.149 182 L HN 0.140 nan 8.230 nan 0.000 0.499 183 P HA -0.008 nan 4.420 nan 0.000 0.221 183 P C 0.067 177.301 177.300 -0.111 0.000 1.155 183 P CA 0.722 63.757 63.100 -0.109 0.000 0.812 183 P CB 0.335 31.982 31.700 -0.089 0.000 0.801 184 T N -0.910 113.525 114.554 -0.199 0.000 3.170 184 T HA 0.434 4.783 4.350 -0.002 0.000 0.315 184 T C -0.432 174.108 174.700 -0.266 0.000 0.967 184 T CA -0.611 61.382 62.100 -0.179 0.000 1.024 184 T CB 0.908 69.702 68.868 -0.123 0.000 1.018 184 T HN -0.179 nan 8.240 nan 0.000 0.449 185 I N 5.257 125.631 120.570 -0.326 0.000 2.291 185 I HA 0.332 4.500 4.170 -0.002 0.000 0.290 185 I C -1.517 174.486 176.117 -0.192 0.000 1.050 185 I CA -2.232 58.848 61.300 -0.367 0.000 1.245 185 I CB 0.620 38.284 38.000 -0.560 0.000 1.405 185 I HN 0.514 nan 8.210 nan 0.000 0.478 186 P HA 0.205 nan 4.420 nan 0.000 0.272 186 P C 0.662 177.919 177.300 -0.072 0.000 1.240 186 P CA -0.380 62.659 63.100 -0.100 0.000 0.791 186 P CB 1.204 32.842 31.700 -0.103 0.000 0.978 187 A N 1.432 124.227 122.820 -0.042 0.000 2.024 187 A HA -0.067 4.251 4.320 -0.002 0.000 0.220 187 A C 2.220 179.791 177.584 -0.022 0.000 1.164 187 A CA 1.909 53.935 52.037 -0.018 0.000 0.643 187 A CB -1.655 17.340 19.000 -0.007 0.000 0.806 187 A HN 0.703 nan 8.150 nan 0.000 0.451 188 G N -1.441 107.336 108.800 -0.038 0.000 2.509 188 G HA2 0.345 4.304 3.960 -0.002 0.000 0.218 188 G HA3 0.345 4.304 3.960 -0.002 0.000 0.218 188 G C 1.178 176.055 174.900 -0.038 0.000 1.124 188 G CA 0.835 45.914 45.100 -0.035 0.000 0.776 188 G HN 1.667 nan 8.290 nan 0.000 0.547 189 G N -1.338 107.426 108.800 -0.060 0.000 2.542 189 G HA2 0.089 4.047 3.960 -0.002 0.000 0.235 189 G HA3 0.089 4.047 3.960 -0.002 0.000 0.235 189 G C -0.031 174.817 174.900 -0.088 0.000 1.286 189 G CA 0.651 45.711 45.100 -0.066 0.000 0.904 189 G HN 1.523 nan 8.290 nan 0.000 0.577 190 V N -2.828 117.054 119.914 -0.053 0.000 2.960 190 V HA 0.938 5.057 4.120 -0.002 0.000 0.315 190 V C 0.072 176.171 176.094 0.008 0.000 1.087 190 V CA -1.089 61.176 62.300 -0.058 0.000 0.982 190 V CB 2.004 33.798 31.823 -0.048 0.000 1.039 190 V HN 0.976 nan 8.190 nan 0.000 0.437 191 R N 2.326 122.804 120.500 -0.037 0.000 2.310 191 R HA 0.613 4.952 4.340 -0.002 0.000 0.316 191 R C -1.335 175.086 176.300 0.202 0.000 1.004 191 R CA -0.579 55.538 56.100 0.029 0.000 0.900 191 R CB 1.569 31.678 30.300 -0.317 0.000 1.152 191 R HN 0.760 nan 8.270 nan 0.000 0.513 192 L N 5.034 126.448 121.223 0.317 0.000 2.265 192 L HA 0.388 4.727 4.340 -0.002 0.000 0.289 192 L C -1.237 175.834 176.870 0.336 0.000 1.033 192 L CA -0.712 54.300 54.840 0.285 0.000 0.814 192 L CB 1.116 43.276 42.059 0.168 0.000 1.203 192 L HN 0.470 nan 8.230 nan 0.000 0.423 193 L N 6.707 128.172 121.223 0.404 0.000 2.264 193 L HA 0.554 4.893 4.340 -0.002 0.000 0.289 193 L C -0.977 175.936 176.870 0.072 0.000 1.044 193 L CA 0.084 55.059 54.840 0.225 0.000 0.807 193 L CB 0.711 42.986 42.059 0.360 0.000 1.192 193 L HN 0.448 nan 8.230 nan 0.000 0.425 194 I N 5.612 126.162 120.570 -0.033 0.000 2.355 194 I HA 0.428 4.596 4.170 -0.002 0.000 0.288 194 I C 0.865 176.933 176.117 -0.082 0.000 0.999 194 I CA -0.305 60.970 61.300 -0.041 0.000 1.163 194 I CB 0.715 38.689 38.000 -0.044 0.000 1.316 194 I HN 0.724 nan 8.210 nan 0.000 0.454 195 G N 4.386 113.144 108.800 -0.070 0.000 2.580 195 G HA2 0.467 4.426 3.960 -0.002 0.000 0.278 195 G HA3 0.467 4.426 3.960 -0.002 0.000 0.278 195 G C 0.240 175.084 174.900 -0.093 0.000 1.212 195 G CA -0.230 44.814 45.100 -0.093 0.000 0.939 195 G HN 0.654 nan 8.290 nan 0.000 0.513 196 S N -1.737 113.899 115.700 -0.107 0.000 2.666 196 S HA 0.536 5.005 4.470 -0.002 0.000 0.279 196 S C 1.712 176.259 174.600 -0.088 0.000 1.149 196 S CA 0.792 58.933 58.200 -0.098 0.000 1.020 196 S CB 0.770 63.903 63.200 -0.113 0.000 1.127 196 S HN 1.029 nan 8.310 nan 0.000 0.537 197 E N 0.091 120.244 120.200 -0.078 0.000 2.153 197 E HA 0.026 4.375 4.350 -0.002 0.000 0.194 197 E C 2.115 178.670 176.600 -0.074 0.000 0.988 197 E CA 1.568 57.926 56.400 -0.069 0.000 0.811 197 E CB -1.730 27.935 29.700 -0.059 0.000 0.746 197 E HN 0.923 nan 8.360 nan 0.000 0.466 198 G N -0.368 108.380 108.800 -0.087 0.000 2.470 198 G HA2 0.311 4.269 3.960 -0.002 0.000 0.220 198 G HA3 0.311 4.269 3.960 -0.002 0.000 0.220 198 G C 1.298 176.143 174.900 -0.092 0.000 1.121 198 G CA 0.893 45.939 45.100 -0.091 0.000 0.766 198 G HN 1.558 nan 8.290 nan 0.000 0.553 199 G N -1.148 107.595 108.800 -0.096 0.000 2.725 199 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.220 199 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.220 199 G C -0.393 174.448 174.900 -0.099 0.000 1.357 199 G CA -0.329 44.715 45.100 -0.093 0.000 0.866 199 G HN 0.639 nan 8.290 nan 0.000 0.548 200 L N 0.372 121.545 121.223 -0.083 0.000 2.322 200 L HA 0.690 5.029 4.340 -0.002 0.000 0.269 200 L C 1.286 178.124 176.870 -0.054 0.000 1.012 200 L CA -0.377 54.417 54.840 -0.075 0.000 0.815 200 L CB 1.947 43.970 42.059 -0.061 0.000 1.295 200 L HN 1.068 nan 8.230 nan 0.000 0.438 201 S N 0.526 116.198 115.700 -0.047 0.000 2.655 201 S HA 0.400 4.868 4.470 -0.002 0.000 0.265 201 S C 1.023 175.618 174.600 -0.007 0.000 1.240 201 S CA -0.022 58.163 58.200 -0.024 0.000 0.986 201 S CB 1.515 64.709 63.200 -0.012 0.000 0.985 201 S HN 0.710 nan 8.310 nan 0.000 0.562 202 A N 0.487 123.309 122.820 0.003 0.000 1.902 202 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 202 A C 2.259 179.851 177.584 0.013 0.000 1.181 202 A CA 1.914 53.957 52.037 0.011 0.000 0.623 202 A CB -1.359 17.648 19.000 0.013 0.000 0.818 202 A HN 0.844 nan 8.150 nan 0.000 0.443 203 Q N 0.280 120.091 119.800 0.017 0.000 2.061 203 Q HA -0.188 4.150 4.340 -0.002 0.000 0.204 203 Q C 1.799 177.811 176.000 0.020 0.000 0.984 203 Q CA 2.379 58.196 55.803 0.024 0.000 0.846 203 Q CB -0.482 28.277 28.738 0.036 0.000 0.902 203 Q HN 0.766 nan 8.270 nan 0.000 0.421 204 E N -0.466 119.741 120.200 0.012 0.000 2.077 204 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 204 E C 2.063 178.647 176.600 -0.028 0.000 0.989 204 E CA 1.325 57.723 56.400 -0.003 0.000 0.800 204 E CB -0.201 29.488 29.700 -0.019 0.000 0.746 204 E HN 0.410 nan 8.360 nan 0.000 0.452 205 I N 1.051 121.611 120.570 -0.016 0.000 2.226 205 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 205 I C 2.495 178.607 176.117 -0.008 0.000 1.100 205 I CA 0.958 62.252 61.300 -0.011 0.000 1.374 205 I CB -0.234 37.780 38.000 0.024 0.000 1.057 205 I HN 0.083 nan 8.210 nan 0.000 0.413 206 A N 0.040 122.863 122.820 0.005 0.000 1.933 206 A HA -0.282 4.036 4.320 -0.002 0.000 0.218 206 A C 2.237 179.832 177.584 0.018 0.000 1.175 206 A CA 1.896 53.941 52.037 0.013 0.000 0.628 206 A CB -0.595 18.416 19.000 0.018 0.000 0.814 206 A HN 0.430 nan 8.150 nan 0.000 0.444 207 Q N 0.318 120.127 119.800 0.015 0.000 2.084 207 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 207 Q C 2.103 178.121 176.000 0.030 0.000 0.978 207 Q CA 2.938 58.759 55.803 0.029 0.000 0.844 207 Q CB -0.801 27.958 28.738 0.035 0.000 0.898 207 Q HN 0.734 nan 8.270 nan 0.000 0.426 208 T N -2.221 112.297 114.554 -0.061 0.000 2.777 208 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 208 T C 1.569 176.329 174.700 0.099 0.000 1.040 208 T CA 1.373 63.384 62.100 -0.148 0.000 1.141 208 T CB -0.376 68.174 68.868 -0.529 0.000 0.868 208 T HN 0.416 nan 8.240 nan 0.000 0.444 209 E N 0.742 120.970 120.200 0.047 0.000 2.077 209 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 209 E C 2.585 179.231 176.600 0.077 0.000 0.989 209 E CA 1.251 57.692 56.400 0.068 0.000 0.800 209 E CB -0.256 29.461 29.700 0.029 0.000 0.746 209 E HN 0.554 nan 8.360 nan 0.000 0.452 210 Q N 0.398 120.236 119.800 0.065 0.000 2.170 210 Q HA -0.147 4.191 4.340 -0.002 0.000 0.203 210 Q C 1.747 177.790 176.000 0.072 0.000 0.976 210 Q CA 1.178 57.016 55.803 0.057 0.000 0.858 210 Q CB -0.092 28.673 28.738 0.045 0.000 0.907 210 Q HN 0.291 nan 8.270 nan 0.000 0.433 211 Q N -0.921 118.955 119.800 0.126 0.000 2.373 211 Q HA 0.228 4.566 4.340 -0.002 0.000 0.206 211 Q C 1.127 177.184 176.000 0.094 0.000 0.942 211 Q CA 0.701 56.581 55.803 0.129 0.000 0.953 211 Q CB 0.230 29.094 28.738 0.209 0.000 1.022 211 Q HN 0.750 nan 8.270 nan 0.000 0.502 212 G N 1.013 109.875 108.800 0.102 0.000 2.198 212 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.257 212 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.257 212 G C -0.208 174.716 174.900 0.040 0.000 1.042 212 G CA -0.264 44.860 45.100 0.041 0.000 0.791 212 G HN 0.309 nan 8.290 nan 0.000 0.502 213 F N 0.691 120.633 119.950 -0.014 0.000 2.459 213 F HA 0.420 4.945 4.527 -0.002 0.000 0.346 213 F C 1.391 177.199 175.800 0.013 0.000 1.128 213 F CA 0.712 58.710 58.000 -0.002 0.000 1.268 213 F CB 1.051 40.065 39.000 0.024 0.000 1.161 213 F HN 0.012 nan 8.300 nan 0.000 0.583 214 T N 3.855 118.498 114.554 0.149 0.000 2.743 214 T HA 0.201 4.549 4.350 -0.002 0.000 0.292 214 T C -0.312 174.509 174.700 0.202 0.000 0.972 214 T CA -0.698 61.478 62.100 0.128 0.000 0.967 214 T CB 0.263 69.136 68.868 0.007 0.000 0.926 214 T HN 0.466 nan 8.240 nan 0.000 0.459 215 E N 2.795 123.124 120.200 0.216 0.000 2.373 215 E HA 0.541 4.890 4.350 -0.002 0.000 0.263 215 E C 0.057 176.792 176.600 0.225 0.000 1.073 215 E CA -0.524 56.003 56.400 0.213 0.000 0.894 215 E CB 0.961 30.760 29.700 0.165 0.000 1.008 215 E HN 0.620 nan 8.360 nan 0.000 0.420 216 I N -1.481 119.210 120.570 0.202 0.000 2.865 216 I HA 0.414 4.582 4.170 -0.002 0.000 0.302 216 I C -1.147 175.065 176.117 0.157 0.000 1.140 216 I CA -1.346 60.069 61.300 0.192 0.000 1.021 216 I CB 1.019 39.120 38.000 0.168 0.000 1.233 216 I HN 0.194 nan 8.210 nan 0.000 0.427 217 L N 3.976 125.285 121.223 0.143 0.000 2.431 217 L HA 0.527 4.866 4.340 -0.002 0.000 0.260 217 L C -0.190 176.732 176.870 0.087 0.000 1.098 217 L CA -0.373 54.529 54.840 0.104 0.000 0.800 217 L CB 1.212 43.323 42.059 0.086 0.000 1.210 217 L HN 0.621 nan 8.230 nan 0.000 0.465 218 L N 1.441 122.701 121.223 0.063 0.000 2.685 218 L HA 0.645 4.983 4.340 -0.002 0.000 0.297 218 L C -0.136 176.755 176.870 0.034 0.000 1.367 218 L CA 0.666 55.536 54.840 0.051 0.000 0.703 218 L CB -0.014 42.074 42.059 0.048 0.000 1.039 218 L HN 0.776 nan 8.230 nan 0.000 0.529 219 G N 0.588 109.408 108.800 0.033 0.000 2.712 219 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.683 219 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.683 219 G C 0.208 175.117 174.900 0.015 0.000 1.320 219 G CA -0.109 45.004 45.100 0.021 0.000 0.847 219 G HN 0.346 nan 8.290 nan 0.000 0.553 220 K N -0.238 120.167 120.400 0.008 0.000 2.400 220 K HA 0.124 4.442 4.320 -0.002 0.000 0.194 220 K C 1.212 177.810 176.600 -0.002 0.000 1.033 220 K CA 0.437 56.725 56.287 0.003 0.000 1.021 220 K CB 0.387 32.888 32.500 0.001 0.000 0.808 220 K HN 0.442 nan 8.250 nan 0.000 0.505 221 R N 1.299 121.797 120.500 -0.003 0.000 2.486 221 R HA 0.285 4.624 4.340 -0.002 0.000 0.286 221 R C -0.530 175.763 176.300 -0.011 0.000 0.999 221 R CA -0.633 55.462 56.100 -0.008 0.000 0.993 221 R CB 1.690 31.985 30.300 -0.008 0.000 1.084 221 R HN -0.163 nan 8.270 nan 0.000 0.487 222 V N 4.955 124.859 119.914 -0.018 0.000 2.470 222 V HA 0.124 4.243 4.120 -0.002 0.000 0.276 222 V C 0.282 176.362 176.094 -0.023 0.000 1.040 222 V CA -0.041 62.245 62.300 -0.023 0.000 1.008 222 V CB 0.428 32.233 31.823 -0.029 0.000 0.990 222 V HN 0.491 nan 8.190 nan 0.000 0.477 223 L N 6.213 127.423 121.223 -0.022 0.000 2.309 223 L HA 0.546 4.884 4.340 -0.002 0.000 0.282 223 L C 0.706 177.559 176.870 -0.029 0.000 1.036 223 L CA -0.675 54.153 54.840 -0.021 0.000 0.806 223 L CB 1.239 43.292 42.059 -0.010 0.000 1.220 223 L HN 0.601 nan 8.230 nan 0.000 0.429 224 R N 1.197 121.676 120.500 -0.035 0.000 2.734 224 R HA 0.062 4.401 4.340 -0.002 0.000 0.266 224 R C 1.079 177.357 176.300 -0.037 0.000 1.044 224 R CA -0.290 55.784 56.100 -0.044 0.000 1.128 224 R CB 0.313 30.578 30.300 -0.058 0.000 1.010 224 R HN 0.627 nan 8.270 nan 0.000 0.461 225 T N 1.679 116.208 114.554 -0.041 0.000 2.620 225 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 225 T C 1.452 176.143 174.700 -0.015 0.000 1.044 225 T CA 1.867 63.945 62.100 -0.036 0.000 1.161 225 T CB -0.140 68.698 68.868 -0.049 0.000 0.862 225 T HN 0.604 nan 8.240 nan 0.000 0.438 226 E N 0.003 120.197 120.200 -0.010 0.000 2.118 226 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 226 E C 2.465 179.117 176.600 0.087 0.000 0.992 226 E CA 1.516 57.950 56.400 0.057 0.000 0.804 226 E CB -0.124 29.566 29.700 -0.017 0.000 0.741 226 E HN 0.484 nan 8.360 nan 0.000 0.458 227 T N 0.517 115.085 114.554 0.022 0.000 2.812 227 T HA -0.074 4.274 4.350 -0.002 0.000 0.264 227 T C 1.988 176.707 174.700 0.032 0.000 1.042 227 T CA 0.995 63.112 62.100 0.028 0.000 1.140 227 T CB -0.163 68.699 68.868 -0.009 0.000 0.870 227 T HN 0.216 nan 8.240 nan 0.000 0.445 228 A N 2.208 125.038 122.820 0.016 0.000 1.902 228 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 228 A C 2.625 180.224 177.584 0.026 0.000 1.181 228 A CA 2.192 54.239 52.037 0.017 0.000 0.623 228 A CB -0.986 18.017 19.000 0.004 0.000 0.818 228 A HN 0.598 nan 8.150 nan 0.000 0.443 229 S N -0.016 115.699 115.700 0.025 0.000 2.345 229 S HA -0.152 4.317 4.470 -0.002 0.000 0.220 229 S C 2.025 176.642 174.600 0.028 0.000 1.031 229 S CA 1.377 59.590 58.200 0.021 0.000 0.996 229 S CB -0.866 62.336 63.200 0.002 0.000 0.882 229 S HN 0.555 nan 8.310 nan 0.000 0.445 230 L N 1.395 122.648 121.223 0.050 0.000 2.046 230 L HA -0.007 4.332 4.340 -0.002 0.000 0.208 230 L C 2.780 179.672 176.870 0.036 0.000 1.077 230 L CA 1.557 56.425 54.840 0.046 0.000 0.747 230 L CB -0.815 41.307 42.059 0.104 0.000 0.896 230 L HN 0.445 nan 8.230 nan 0.000 0.432 231 A N -0.187 122.657 122.820 0.040 0.000 1.873 231 A HA -0.121 4.197 4.320 -0.002 0.000 0.215 231 A C 2.438 180.042 177.584 0.033 0.000 1.186 231 A CA 1.626 53.682 52.037 0.033 0.000 0.616 231 A CB -1.039 17.978 19.000 0.029 0.000 0.823 231 A HN 0.583 nan 8.150 nan 0.000 0.442 232 A N -0.244 122.599 122.820 0.039 0.000 1.898 232 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 232 A C 2.108 179.722 177.584 0.050 0.000 1.181 232 A CA 1.497 53.565 52.037 0.051 0.000 0.620 232 A CB -0.594 18.442 19.000 0.060 0.000 0.819 232 A HN 0.482 nan 8.150 nan 0.000 0.442 233 I N -0.216 120.376 120.570 0.037 0.000 2.226 233 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 233 I C 2.687 178.816 176.117 0.020 0.000 1.100 233 I CA 1.401 62.718 61.300 0.029 0.000 1.374 233 I CB -0.213 37.794 38.000 0.010 0.000 1.057 233 I HN 0.219 nan 8.210 nan 0.000 0.413 234 S N 0.737 116.445 115.700 0.015 0.000 2.359 234 S HA -0.211 4.257 4.470 -0.002 0.000 0.224 234 S C 2.283 176.887 174.600 0.007 0.000 1.035 234 S CA 1.403 59.607 58.200 0.007 0.000 1.018 234 S CB -0.474 62.730 63.200 0.007 0.000 0.876 234 S HN 0.552 nan 8.310 nan 0.000 0.448 235 A N 1.360 124.190 122.820 0.018 0.000 1.908 235 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 235 A C 2.150 179.748 177.584 0.023 0.000 1.181 235 A CA 1.288 53.334 52.037 0.015 0.000 0.627 235 A CB -0.776 18.244 19.000 0.033 0.000 0.818 235 A HN 0.450 nan 8.150 nan 0.000 0.445 236 L N -0.794 120.472 121.223 0.070 0.000 2.093 236 L HA -0.198 4.140 4.340 -0.002 0.000 0.208 236 L C 2.823 179.747 176.870 0.089 0.000 1.085 236 L CA 1.087 56.013 54.840 0.144 0.000 0.755 236 L CB -0.372 41.764 42.059 0.128 0.000 0.904 236 L HN 0.402 nan 8.230 nan 0.000 0.435 237 Q N -0.549 119.266 119.800 0.024 0.000 2.172 237 Q HA -0.079 4.259 4.340 -0.002 0.000 0.200 237 Q C 2.290 178.270 176.000 -0.034 0.000 0.964 237 Q CA 1.064 56.858 55.803 -0.014 0.000 0.855 237 Q CB 0.150 28.876 28.738 -0.020 0.000 0.918 237 Q HN 0.490 nan 8.270 nan 0.000 0.444 238 I N -0.163 120.380 120.570 -0.045 0.000 2.333 238 I HA -0.216 3.953 4.170 -0.002 0.000 0.246 238 I C 2.168 178.203 176.117 -0.137 0.000 1.106 238 I CA 0.719 61.979 61.300 -0.068 0.000 1.411 238 I CB -0.606 37.358 38.000 -0.059 0.000 1.082 238 I HN 0.192 nan 8.210 nan 0.000 0.420 239 C N 0.035 119.191 119.300 -0.240 0.000 2.486 239 C HA -0.087 4.372 4.460 -0.002 0.000 0.279 239 C C 2.064 176.640 174.990 -0.690 0.000 1.302 239 C CA 0.480 59.154 59.018 -0.573 0.000 1.720 239 C CB -0.961 26.239 27.740 -0.899 0.000 2.030 239 C HN 0.407 nan 8.230 nan 0.000 0.490 240 F N -0.171 119.766 119.950 -0.023 0.000 2.838 240 F HA 0.399 4.924 4.527 -0.002 0.000 0.329 240 F C 1.127 176.838 175.800 -0.148 0.000 1.116 240 F CA 0.152 58.136 58.000 -0.027 0.000 1.155 240 F CB -0.451 38.525 39.000 -0.041 0.000 1.106 240 F HN 0.206 nan 8.300 nan 0.000 0.538 241 G N -0.009 108.753 108.800 -0.064 0.000 3.119 241 G HA2 0.283 4.242 3.960 -0.002 0.000 0.206 241 G HA3 0.283 4.242 3.960 -0.002 0.000 0.206 241 G C -0.011 174.827 174.900 -0.102 0.000 1.313 241 G CA 0.057 44.985 45.100 -0.286 0.000 1.010 241 G HN 0.059 nan 8.290 nan 0.000 0.578 242 D N -1.086 119.282 120.400 -0.054 0.000 2.367 242 D HA 0.036 4.675 4.640 -0.002 0.000 0.207 242 D C 2.049 178.368 176.300 0.031 0.000 1.034 242 D CA -0.099 53.942 54.000 0.069 0.000 0.861 242 D CB 0.167 41.016 40.800 0.081 0.000 0.943 242 D HN 0.124 nan 8.370 nan 0.000 0.515 243 L N 1.030 122.253 121.223 -0.000 0.000 2.191 243 L HA 0.146 4.485 4.340 -0.002 0.000 0.212 243 L C 2.229 179.097 176.870 -0.005 0.000 1.103 243 L CA 1.615 56.451 54.840 -0.006 0.000 0.769 243 L CB -0.425 41.625 42.059 -0.016 0.000 0.908 243 L HN 0.293 nan 8.230 nan 0.000 0.438 244 G N -1.296 107.502 108.800 -0.003 0.000 3.189 244 G HA2 0.031 3.990 3.960 -0.002 0.000 0.225 244 G HA3 0.031 3.990 3.960 -0.002 0.000 0.225 244 G C 0.311 175.215 174.900 0.007 0.000 1.159 244 G CA -0.208 44.886 45.100 -0.009 0.000 0.763 244 G HN 0.486 nan 8.290 nan 0.000 0.549 245 E N 0.941 121.156 120.200 0.025 0.000 2.338 245 E HA 0.263 4.612 4.350 -0.002 0.000 0.272 245 E C -0.419 176.186 176.600 0.009 0.000 1.029 245 E CA -0.368 56.048 56.400 0.026 0.000 0.872 245 E CB 1.148 30.874 29.700 0.043 0.000 1.015 245 E HN 0.262 nan 8.360 nan 0.000 0.417 246 E N 1.994 122.195 120.200 0.003 0.000 2.620 246 E HA 0.200 4.548 4.350 -0.002 0.000 0.255 246 E C 0.653 177.252 176.600 -0.002 0.000 1.346 246 E CA -0.358 56.041 56.400 -0.001 0.000 1.013 246 E CB 0.398 30.096 29.700 -0.004 0.000 1.131 246 E HN 0.683 nan 8.360 nan 0.000 0.608 247 G N 0.000 108.798 108.800 -0.003 0.000 5.446 247 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 247 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 247 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 247 G HN 0.000 nan 8.290 nan 0.000 0.925