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 2bdh_1_D DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 I N 4.573 125.160 120.570 0.029 0.000 2.385 17 I HA 0.300 4.470 4.170 -0.001 0.000 0.294 17 I C 0.605 176.737 176.117 0.024 0.000 0.988 17 I CA -0.430 60.887 61.300 0.027 0.000 1.265 17 I CB 0.660 38.678 38.000 0.030 0.000 1.388 17 I HN 0.647 nan 8.210 nan 0.000 0.480 18 N N 3.158 121.871 118.700 0.021 0.000 2.705 18 N HA -0.152 4.587 4.740 -0.001 0.000 0.255 18 N C 0.109 175.628 175.510 0.016 0.000 1.008 18 N CA 1.005 54.066 53.050 0.018 0.000 0.742 18 N CB -0.752 37.746 38.487 0.019 0.000 0.906 18 N HN 0.993 nan 8.380 nan 0.000 0.541 19 G N -0.805 108.003 108.800 0.013 0.000 3.211 19 G HA2 0.767 4.727 3.960 -0.001 0.000 0.262 19 G HA3 0.767 4.727 3.960 -0.001 0.000 0.262 19 G C -0.643 174.260 174.900 0.006 0.000 1.352 19 G CA -0.654 44.452 45.100 0.008 0.000 1.004 19 G HN 0.219 nan 8.290 nan 0.000 0.559 20 E N -0.736 119.465 120.200 0.002 0.000 2.440 20 E HA 0.414 4.763 4.350 -0.001 0.000 0.263 20 E C -1.609 174.991 176.600 -0.000 0.000 0.938 20 E CA -0.934 55.469 56.400 0.004 0.000 0.831 20 E CB 1.170 30.875 29.700 0.008 0.000 1.456 20 E HN 0.212 nan 8.360 nan 0.000 0.427 21 D N 0.877 121.285 120.400 0.012 0.000 2.336 21 D HA 0.136 4.776 4.640 -0.001 0.000 0.249 21 D C -0.179 176.150 176.300 0.049 0.000 1.213 21 D CA -0.227 53.792 54.000 0.032 0.000 0.870 21 D CB 0.169 41.006 40.800 0.062 0.000 1.076 21 D HN 0.365 nan 8.370 nan 0.000 0.483 22 c N 2.397 121.021 118.600 0.039 0.000 2.563 22 c HA 0.053 4.623 4.570 -0.001 0.000 0.411 22 c C 1.411 175.492 174.090 -0.015 0.000 1.386 22 c CA -0.841 55.493 56.329 0.009 0.000 1.703 22 c CB -0.877 41.620 42.510 -0.021 0.000 2.596 22 c HN 0.591 nan 8.230 nan 0.000 0.605 23 S N 3.109 118.765 115.700 -0.075 0.000 2.515 23 S HA 0.151 4.620 4.470 -0.001 0.000 0.285 23 S C -2.422 171.991 174.600 -0.313 0.000 1.265 23 S CA -0.827 57.285 58.200 -0.147 0.000 1.079 23 S CB -0.505 62.639 63.200 -0.093 0.000 0.877 23 S HN 0.656 nan 8.310 nan 0.000 0.493 24 P HA -0.146 nan 4.420 nan 0.000 0.258 24 P C 0.068 177.033 177.300 -0.558 0.000 1.136 24 P CA 1.075 63.555 63.100 -1.034 0.000 0.761 24 P CB -0.230 30.977 31.700 -0.822 0.000 0.724 25 H N 0.333 119.248 119.070 -0.259 0.000 2.862 25 H HA -0.136 4.419 4.556 -0.001 0.000 0.290 25 H C 0.947 176.139 175.328 -0.227 0.000 1.211 25 H CA 1.115 57.052 56.048 -0.185 0.000 1.140 25 H CB -2.105 27.570 29.762 -0.144 0.000 1.341 25 H HN 0.547 nan 8.280 nan 0.000 0.392 26 S N -0.769 114.826 115.700 -0.176 0.000 2.558 26 S HA 0.041 4.511 4.470 -0.001 0.000 0.217 26 S C 0.895 175.278 174.600 -0.362 0.000 0.975 26 S CA 0.041 58.124 58.200 -0.194 0.000 0.912 26 S CB 0.576 63.704 63.200 -0.121 0.000 0.776 26 S HN 0.299 nan 8.310 nan 0.000 0.526 27 Q N 1.281 120.789 119.800 -0.487 0.000 3.075 27 Q HA 0.288 4.628 4.340 -0.001 0.000 0.318 27 Q C -2.361 173.016 176.000 -1.039 0.000 0.907 27 Q CA -1.624 53.589 55.803 -0.984 0.000 0.882 27 Q CB 1.080 29.600 28.738 -0.363 0.000 1.386 27 Q HN 0.341 nan 8.270 nan 0.000 0.408 28 P HA -0.138 nan 4.420 nan 0.000 0.227 28 P C 0.380 177.527 177.300 -0.255 0.000 1.145 28 P CA 1.061 63.893 63.100 -0.447 0.000 0.769 28 P CB -0.095 31.404 31.700 -0.334 0.000 0.769 29 W N -0.831 120.492 121.300 0.039 0.000 3.077 29 W HA 0.369 5.028 4.660 -0.001 0.000 0.266 29 W C 0.694 177.243 176.519 0.050 0.000 1.300 29 W CA -0.628 56.739 57.345 0.037 0.000 1.586 29 W CB -1.573 27.900 29.460 0.022 0.000 1.103 29 W HN -0.158 nan 8.180 nan 0.000 0.652 30 Q N 2.617 122.515 119.800 0.164 0.000 2.244 30 Q HA 0.395 4.735 4.340 -0.001 0.000 0.276 30 Q C -0.300 175.831 176.000 0.218 0.000 1.122 30 Q CA 0.287 56.209 55.803 0.198 0.000 0.920 30 Q CB 0.470 29.232 28.738 0.041 0.000 1.186 30 Q HN 0.256 nan 8.270 nan 0.000 0.393 31 A N 3.352 126.303 122.820 0.218 0.000 2.324 31 A HA 0.858 5.178 4.320 -0.001 0.000 0.330 31 A C -0.968 176.743 177.584 0.211 0.000 1.165 31 A CA -0.164 51.981 52.037 0.179 0.000 0.813 31 A CB 1.309 20.375 19.000 0.110 0.000 1.197 31 A HN 0.836 nan 8.150 nan 0.000 0.484 32 A N 1.955 124.858 122.820 0.139 0.000 2.319 32 A HA 0.649 4.968 4.320 -0.001 0.000 0.310 32 A C -1.041 176.505 177.584 -0.063 0.000 1.152 32 A CA -0.395 51.663 52.037 0.037 0.000 0.783 32 A CB 0.402 19.283 19.000 -0.198 0.000 1.184 32 A HN 0.671 nan 8.150 nan 0.000 0.474 33 L N 2.603 123.739 121.223 -0.145 0.000 2.312 33 L HA 0.679 5.019 4.340 -0.001 0.000 0.281 33 L C 0.219 177.089 176.870 0.001 0.000 1.070 33 L CA -0.136 54.639 54.840 -0.109 0.000 0.805 33 L CB 1.592 43.479 42.059 -0.288 0.000 1.174 33 L HN 0.687 nan 8.230 nan 0.000 0.434 34 V N 0.869 120.945 119.914 0.269 0.000 3.049 34 V HA 0.594 4.714 4.120 -0.001 0.000 0.309 34 V C -0.098 176.154 176.094 0.262 0.000 1.148 34 V CA -0.647 61.837 62.300 0.308 0.000 0.990 34 V CB 2.447 34.322 31.823 0.086 0.000 1.039 34 V HN 0.746 nan 8.190 nan 0.000 0.430 35 M N 0.020 119.695 119.600 0.126 0.000 2.902 35 M HA 0.359 4.838 4.480 -0.001 0.000 0.225 35 M C 0.986 177.266 176.300 -0.034 0.000 1.711 35 M CA 0.522 55.803 55.300 -0.031 0.000 1.213 35 M CB 0.290 32.772 32.600 -0.197 0.000 1.265 35 M HN 0.895 nan 8.290 nan 0.000 0.577 36 E N 0.655 120.838 120.200 -0.029 0.000 3.651 36 E HA 0.192 4.541 4.350 -0.001 0.000 0.355 36 E C 0.187 176.777 176.600 -0.017 0.000 0.603 36 E CA 0.255 56.638 56.400 -0.029 0.000 1.746 36 E CB -0.495 29.183 29.700 -0.038 0.000 2.323 36 E HN 0.160 nan 8.360 nan 0.000 0.497 37 N N 0.926 119.616 118.700 -0.016 0.000 2.389 37 N HA 0.116 4.856 4.740 -0.001 0.000 0.260 37 N C -0.753 174.749 175.510 -0.014 0.000 1.191 37 N CA -0.037 53.002 53.050 -0.018 0.000 0.885 37 N CB 0.776 39.252 38.487 -0.018 0.000 1.162 37 N HN 0.275 nan 8.380 nan 0.000 0.512 41 F N 2.437 122.406 119.950 0.031 0.000 2.602 41 F HA 0.563 5.090 4.527 -0.000 0.000 0.284 41 F C 0.581 176.435 175.800 0.089 0.000 1.111 41 F CA -0.332 57.705 58.000 0.061 0.000 1.405 41 F CB -0.154 38.879 39.000 0.055 0.000 1.121 41 F HN 0.337 nan 8.300 nan 0.000 0.603 42 c N -0.437 117.733 118.600 -0.717 0.000 3.321 42 c HA 0.816 5.386 4.570 -0.001 0.000 0.363 42 c C -0.429 173.509 174.090 -0.252 0.000 1.705 42 c CA -0.401 55.657 56.329 -0.453 0.000 1.298 42 c CB 1.504 43.654 42.510 -0.601 0.000 2.086 42 c HN 0.404 nan 8.230 nan 0.000 0.438 43 S N -1.150 114.477 115.700 -0.121 0.000 2.651 43 S HA 0.911 5.381 4.470 -0.001 0.000 0.279 43 S C -0.418 174.173 174.600 -0.014 0.000 1.148 43 S CA -0.262 57.955 58.200 0.029 0.000 0.837 43 S CB 1.974 65.254 63.200 0.133 0.000 1.138 43 S HN 1.276 nan 8.310 nan 0.000 0.478 44 G N -0.230 108.597 108.800 0.046 0.000 2.788 44 G HA2 0.690 4.649 3.960 -0.001 0.000 0.293 44 G HA3 0.690 4.649 3.960 -0.001 0.000 0.293 44 G C -1.932 173.026 174.900 0.097 0.000 1.392 44 G CA -0.611 44.509 45.100 0.033 0.000 0.810 44 G HN 0.694 nan 8.290 nan 0.000 0.508 45 V N 0.234 120.206 119.914 0.097 0.000 2.638 45 V HA 0.455 4.575 4.120 -0.001 0.000 0.306 45 V C -0.782 175.399 176.094 0.145 0.000 1.052 45 V CA -0.727 61.658 62.300 0.142 0.000 0.885 45 V CB 1.747 33.627 31.823 0.095 0.000 0.999 45 V HN 0.694 nan 8.190 nan 0.000 0.424 46 L N 6.219 127.554 121.223 0.187 0.000 2.334 46 L HA 0.353 4.692 4.340 -0.001 0.000 0.286 46 L C 0.904 177.877 176.870 0.172 0.000 1.108 46 L CA 0.445 55.389 54.840 0.173 0.000 0.875 46 L CB 1.071 43.228 42.059 0.163 0.000 1.246 46 L HN 0.664 nan 8.230 nan 0.000 0.439 47 V N 1.660 121.678 119.914 0.174 0.000 3.650 47 V HA 0.312 4.431 4.120 -0.001 0.000 0.271 47 V C 0.438 176.661 176.094 0.215 0.000 1.281 47 V CA 0.250 62.639 62.300 0.149 0.000 1.120 47 V CB -0.799 31.092 31.823 0.112 0.000 0.856 47 V HN 0.833 nan 8.190 nan 0.000 0.443 48 H N -0.671 118.490 119.070 0.151 0.000 3.112 48 H HA 0.323 4.879 4.556 -0.001 0.000 0.347 48 H C -2.844 172.586 175.328 0.170 0.000 1.188 48 H CA -0.790 55.362 56.048 0.173 0.000 1.240 48 H CB 2.477 32.389 29.762 0.251 0.000 1.920 48 H HN -0.169 nan 8.280 nan 0.000 0.535 49 P HA -0.195 nan 4.420 nan 0.000 0.219 49 P C 0.779 178.139 177.300 0.101 0.000 1.153 49 P CA 1.635 64.721 63.100 -0.022 0.000 0.865 49 P CB 0.275 31.890 31.700 -0.142 0.000 0.788 50 Q N -2.893 117.085 119.800 0.296 0.000 2.172 50 Q HA 0.108 4.447 4.340 -0.001 0.000 0.217 50 Q C -0.935 174.857 176.000 -0.347 0.000 0.832 50 Q CA -0.211 55.576 55.803 -0.026 0.000 1.010 50 Q CB 0.316 28.995 28.738 -0.099 0.000 1.133 50 Q HN 0.185 nan 8.270 nan 0.000 0.489 51 W N -0.505 120.875 121.300 0.133 0.000 3.032 51 W HA 0.549 5.208 4.660 -0.001 0.000 0.335 51 W C -1.102 175.446 176.519 0.048 0.000 1.154 51 W CA -0.697 56.681 57.345 0.054 0.000 1.204 51 W CB 1.639 31.107 29.460 0.013 0.000 1.416 51 W HN -0.361 nan 8.180 nan 0.000 0.521 52 V N 4.109 124.178 119.914 0.258 0.000 2.569 52 V HA 0.346 4.465 4.120 -0.001 0.000 0.301 52 V C -0.828 175.340 176.094 0.123 0.000 1.044 52 V CA -0.887 61.498 62.300 0.141 0.000 0.874 52 V CB 1.308 33.153 31.823 0.036 0.000 1.002 52 V HN 0.386 nan 8.190 nan 0.000 0.424 53 L N 3.933 125.224 121.223 0.113 0.000 2.399 53 L HA 0.887 5.226 4.340 -0.001 0.000 0.266 53 L C 0.198 177.089 176.870 0.035 0.000 1.114 53 L CA 1.019 55.912 54.840 0.088 0.000 0.804 53 L CB 1.694 43.809 42.059 0.094 0.000 1.146 53 L HN 0.862 nan 8.230 nan 0.000 0.451 54 S N 1.952 117.658 115.700 0.009 0.000 2.636 54 S HA 0.775 5.244 4.470 -0.001 0.000 0.266 54 S C -1.396 173.156 174.600 -0.081 0.000 1.147 54 S CA -0.261 57.912 58.200 -0.045 0.000 0.815 54 S CB 0.645 63.788 63.200 -0.096 0.000 1.119 54 S HN 1.035 nan 8.310 nan 0.000 0.470 55 A N 1.509 124.239 122.820 -0.151 0.000 2.454 55 A HA 0.624 4.943 4.320 -0.001 0.000 0.260 55 A C 1.498 178.898 177.584 -0.306 0.000 1.106 55 A CA 0.397 52.298 52.037 -0.227 0.000 0.780 55 A CB -0.238 18.550 19.000 -0.353 0.000 1.044 55 A HN 1.654 nan 8.150 nan 0.000 0.498 56 A N 2.120 124.741 122.820 -0.332 0.000 1.986 56 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 56 A C 1.721 179.048 177.584 -0.430 0.000 1.171 56 A CA 1.872 53.613 52.037 -0.493 0.000 0.640 56 A CB -0.969 17.408 19.000 -1.039 0.000 0.811 56 A HN 1.103 nan 8.150 nan 0.000 0.451 57 H N -2.540 116.350 119.070 -0.300 0.000 2.563 57 H HA 0.058 4.614 4.556 -0.001 0.000 0.272 57 H C 1.190 176.615 175.328 0.162 0.000 1.005 57 H CA 0.997 57.055 56.048 0.017 0.000 1.171 57 H CB -0.705 29.147 29.762 0.149 0.000 1.351 57 H HN 0.419 nan 8.280 nan 0.000 0.602 58 c N 0.862 119.404 118.600 -0.097 0.000 2.791 58 c HA 0.158 4.727 4.570 -0.001 0.000 0.270 58 c C 0.969 175.308 174.090 0.414 0.000 1.257 58 c CA -0.853 55.566 56.329 0.151 0.000 1.699 58 c CB -1.919 40.562 42.510 -0.048 0.000 1.904 58 c HN 0.491 nan 8.230 nan 0.000 0.603 59 F N 2.910 122.982 119.950 0.203 0.000 2.642 59 F HA 0.159 4.686 4.527 -0.001 0.000 0.371 59 F C 0.464 176.385 175.800 0.203 0.000 1.120 59 F CA 1.389 59.563 58.000 0.290 0.000 1.331 59 F CB 0.480 39.572 39.000 0.153 0.000 1.044 59 F HN 0.254 nan 8.300 nan 0.000 0.594 60 Q N 3.958 123.094 119.800 -1.107 0.000 2.511 60 Q HA 0.188 4.527 4.340 -0.001 0.000 0.289 60 Q C 0.099 175.208 176.000 -1.486 0.000 1.021 60 Q CA -0.792 54.304 55.803 -1.179 0.000 0.785 60 Q CB 1.565 29.621 28.738 -1.136 0.000 1.472 60 Q HN 0.646 nan 8.270 nan 0.000 0.411 61 N N 0.282 118.496 118.700 -0.809 0.000 2.331 61 N HA -0.038 4.702 4.740 -0.001 0.000 0.180 61 N C 0.135 175.387 175.510 -0.430 0.000 1.019 61 N CA 0.836 53.602 53.050 -0.473 0.000 0.881 61 N CB 0.456 38.814 38.487 -0.216 0.000 0.972 61 N HN 0.586 nan 8.380 nan 0.000 0.435 62 S N -0.865 114.475 115.700 -0.600 0.000 2.548 62 S HA 0.516 4.985 4.470 -0.001 0.000 0.278 62 S C -1.391 172.923 174.600 -0.477 0.000 1.150 62 S CA -0.944 57.028 58.200 -0.381 0.000 0.907 62 S CB 0.738 63.834 63.200 -0.173 0.000 1.108 62 S HN 0.056 nan 8.310 nan 0.000 0.459 63 Y N 0.525 120.793 120.300 -0.053 0.000 2.730 63 Y HA 0.828 5.378 4.550 -0.001 0.000 0.325 63 Y C 0.546 176.447 175.900 0.002 0.000 1.132 63 Y CA -1.261 56.841 58.100 0.003 0.000 1.206 63 Y CB 1.512 39.991 38.460 0.032 0.000 1.390 63 Y HN 0.709 nan 8.280 nan 0.000 0.555 64 T N 1.810 116.494 114.554 0.218 0.000 3.201 64 T HA 0.400 4.750 4.350 -0.001 0.000 0.338 64 T C -0.659 174.092 174.700 0.085 0.000 1.095 64 T CA -0.435 61.729 62.100 0.106 0.000 1.426 64 T CB -0.521 68.385 68.868 0.063 0.000 0.956 64 T HN 0.338 nan 8.240 nan 0.000 0.551 65 I N 2.096 122.702 120.570 0.061 0.000 2.556 65 I HA 0.419 4.588 4.170 -0.001 0.000 0.284 65 I C 1.180 177.304 176.117 0.012 0.000 1.114 65 I CA -0.055 61.260 61.300 0.024 0.000 1.418 65 I CB 0.707 38.708 38.000 0.003 0.000 1.394 65 I HN 0.565 nan 8.210 nan 0.000 0.552 66 G N 7.127 115.927 108.800 -0.000 0.000 2.335 66 G HA2 0.658 4.617 3.960 -0.001 0.000 0.316 66 G HA3 0.658 4.617 3.960 -0.001 0.000 0.316 66 G C -0.613 174.312 174.900 0.042 0.000 1.129 66 G CA -0.420 44.679 45.100 -0.003 0.000 0.899 66 G HN 0.437 nan 8.290 nan 0.000 0.448 70 L N -0.855 120.527 121.223 0.265 0.000 2.569 70 L HA 0.786 5.126 4.340 -0.001 0.000 0.247 70 L C 1.175 178.272 176.870 0.378 0.000 1.135 70 L CA -0.590 54.433 54.840 0.305 0.000 0.812 70 L CB 1.407 43.607 42.059 0.234 0.000 1.431 70 L HN 0.290 nan 8.230 nan 0.000 0.499 71 H N -1.912 117.301 119.070 0.240 0.000 1.754 71 H HA 0.058 4.614 4.556 -0.001 0.000 0.125 71 H C 0.023 175.523 175.328 0.287 0.000 1.153 71 H CA 0.385 56.520 56.048 0.145 0.000 0.855 71 H CB 0.001 29.648 29.762 -0.191 0.000 0.500 71 H HN 0.475 nan 8.280 nan 0.000 0.250 72 S N 1.755 117.507 115.700 0.086 0.000 2.578 72 S HA 0.418 4.888 4.470 -0.001 0.000 0.283 72 S C -0.160 174.437 174.600 -0.005 0.000 1.195 72 S CA -0.793 57.413 58.200 0.009 0.000 1.050 72 S CB 0.742 63.958 63.200 0.026 0.000 1.012 72 S HN 0.351 nan 8.310 nan 0.000 0.511 73 L N 3.906 125.065 121.223 -0.107 0.000 2.536 73 L HA 0.349 4.688 4.340 -0.001 0.000 0.282 73 L C 1.062 177.856 176.870 -0.127 0.000 1.174 73 L CA -0.135 54.565 54.840 -0.234 0.000 0.989 73 L CB -0.509 41.353 42.059 -0.329 0.000 1.311 73 L HN 0.966 nan 8.230 nan 0.000 0.455 74 A N 1.996 124.808 122.820 -0.012 0.000 1.921 74 A HA 0.005 4.325 4.320 -0.001 0.000 0.202 74 A C 1.721 179.316 177.584 0.018 0.000 1.721 74 A CA 0.244 52.285 52.037 0.008 0.000 1.025 74 A CB -0.012 18.985 19.000 -0.005 0.000 1.060 74 A HN 0.675 nan 8.150 nan 0.000 0.535 75 D N 0.665 121.070 120.400 0.008 0.000 2.411 75 D HA -0.193 4.446 4.640 -0.001 0.000 0.226 75 D C 0.943 177.255 176.300 0.020 0.000 0.988 75 D CA 1.081 55.087 54.000 0.010 0.000 0.938 75 D CB -0.318 40.484 40.800 0.003 0.000 0.883 75 D HN 0.636 nan 8.370 nan 0.000 0.525 76 Q N -0.280 119.539 119.800 0.032 0.000 2.194 76 Q HA 0.109 4.449 4.340 -0.001 0.000 0.214 76 Q C -0.367 175.678 176.000 0.076 0.000 0.838 76 Q CA -0.030 55.800 55.803 0.046 0.000 0.972 76 Q CB 0.890 29.655 28.738 0.045 0.000 1.131 76 Q HN 0.225 nan 8.270 nan 0.000 0.498 77 E N 0.517 120.763 120.200 0.078 0.000 2.186 77 E HA 0.173 4.523 4.350 -0.001 0.000 0.255 77 E C -2.246 174.381 176.600 0.046 0.000 0.881 77 E CA -1.972 54.496 56.400 0.114 0.000 0.752 77 E CB 1.630 31.433 29.700 0.172 0.000 1.176 77 E HN -0.106 nan 8.360 nan 0.000 0.421 78 P HA -0.174 nan 4.420 nan 0.000 0.217 78 P C 1.092 178.364 177.300 -0.046 0.000 1.151 78 P CA 1.490 64.578 63.100 -0.019 0.000 0.849 78 P CB 0.358 32.039 31.700 -0.031 0.000 0.787 79 G N -1.582 107.165 108.800 -0.089 0.000 3.277 79 G HA2 0.106 4.066 3.960 -0.001 0.000 0.243 79 G HA3 0.106 4.066 3.960 -0.001 0.000 0.243 79 G C 0.331 175.200 174.900 -0.051 0.000 1.107 79 G CA 0.143 45.184 45.100 -0.098 0.000 0.771 79 G HN 0.378 nan 8.290 nan 0.000 0.544 80 S N -0.348 115.348 115.700 -0.007 0.000 2.587 80 S HA 0.464 4.934 4.470 -0.001 0.000 0.260 80 S C -0.198 174.407 174.600 0.009 0.000 1.353 80 S CA 0.041 58.257 58.200 0.027 0.000 0.995 80 S CB 1.314 64.542 63.200 0.047 0.000 0.912 80 S HN 0.303 nan 8.310 nan 0.000 0.568 81 Q N 0.151 119.960 119.800 0.014 0.000 2.426 81 Q HA 0.341 4.680 4.340 -0.001 0.000 0.278 81 Q C -1.572 174.431 176.000 0.005 0.000 1.007 81 Q CA -0.671 55.135 55.803 0.005 0.000 0.850 81 Q CB 1.969 30.709 28.738 0.002 0.000 1.427 81 Q HN 0.675 nan 8.270 nan 0.000 0.391 82 M N 2.628 122.228 119.600 -0.000 0.000 2.236 82 M HA 0.201 4.680 4.480 -0.001 0.000 0.228 82 M C -0.149 176.151 176.300 -0.000 0.000 0.906 82 M CA -0.368 54.931 55.300 -0.002 0.000 0.761 82 M CB 0.433 33.029 32.600 -0.006 0.000 1.439 82 M HN 0.524 nan 8.290 nan 0.000 0.394 83 V N -0.449 119.467 119.914 0.002 0.000 3.441 83 V HA 0.512 4.632 4.120 -0.001 0.000 0.300 83 V C 0.294 176.392 176.094 0.006 0.000 1.091 83 V CA -0.182 62.117 62.300 -0.001 0.000 1.099 83 V CB 0.942 32.762 31.823 -0.006 0.000 1.138 83 V HN 0.611 nan 8.190 nan 0.000 0.471 84 E N 0.522 120.723 120.200 0.002 0.000 2.272 84 E HA 0.792 5.142 4.350 -0.001 0.000 0.269 84 E C -0.646 175.960 176.600 0.010 0.000 0.877 84 E CA -0.368 56.041 56.400 0.014 0.000 0.755 84 E CB 2.025 31.727 29.700 0.004 0.000 1.192 84 E HN 1.216 nan 8.360 nan 0.000 0.422 85 A N 0.686 123.535 122.820 0.047 0.000 2.594 85 A HA 0.615 4.935 4.320 -0.001 0.000 0.295 85 A C -0.124 177.540 177.584 0.133 0.000 1.071 85 A CA -0.196 51.870 52.037 0.048 0.000 0.685 85 A CB 1.364 20.368 19.000 0.007 0.000 1.285 85 A HN 0.598 nan 8.150 nan 0.000 0.405 86 S N 0.094 115.855 115.700 0.102 0.000 2.800 86 S HA 0.228 4.697 4.470 -0.001 0.000 0.266 86 S C -0.222 174.450 174.600 0.119 0.000 1.029 86 S CA 0.092 58.353 58.200 0.102 0.000 1.302 86 S CB -0.455 62.755 63.200 0.016 0.000 1.212 86 S HN 0.843 nan 8.310 nan 0.000 0.683 87 L N 2.952 124.238 121.223 0.104 0.000 2.353 87 L HA 0.590 4.930 4.340 -0.001 0.000 0.269 87 L C -0.547 176.432 176.870 0.182 0.000 1.085 87 L CA -0.017 54.892 54.840 0.116 0.000 0.938 87 L CB 0.959 43.039 42.059 0.036 0.000 1.312 87 L HN 0.187 nan 8.230 nan 0.000 0.429 88 S N 1.999 117.887 115.700 0.315 0.000 2.713 88 S HA 0.647 5.117 4.470 -0.001 0.000 0.283 88 S C -0.484 174.353 174.600 0.394 0.000 1.161 88 S CA -0.498 57.939 58.200 0.394 0.000 0.999 88 S CB 1.972 65.534 63.200 0.603 0.000 1.039 88 S HN 0.319 nan 8.310 nan 0.000 0.548 89 V N 2.886 123.023 119.914 0.371 0.000 2.595 89 V HA 0.319 4.439 4.120 -0.001 0.000 0.269 89 V C -0.169 176.134 176.094 0.348 0.000 0.982 89 V CA -0.672 61.822 62.300 0.323 0.000 0.873 89 V CB 0.922 32.914 31.823 0.283 0.000 1.051 89 V HN 0.717 nan 8.190 nan 0.000 0.466 90 R N 1.771 122.390 120.500 0.197 0.000 2.594 90 R HA 0.267 4.606 4.340 -0.001 0.000 0.272 90 R C 0.265 176.618 176.300 0.088 0.000 1.074 90 R CA -0.570 55.578 56.100 0.080 0.000 1.105 90 R CB 0.601 30.851 30.300 -0.085 0.000 1.008 90 R HN 0.692 nan 8.270 nan 0.000 0.472 91 H N 3.784 122.714 119.070 -0.235 0.000 2.886 91 H HA 0.032 4.588 4.556 -0.001 0.000 0.329 91 H C -1.683 173.512 175.328 -0.222 0.000 1.044 91 H CA -1.740 53.969 56.048 -0.565 0.000 1.456 91 H CB 1.343 30.538 29.762 -0.945 0.000 1.464 91 H HN 0.312 nan 8.280 nan 0.000 0.573 92 P HA -0.134 nan 4.420 nan 0.000 0.220 92 P C 0.352 177.717 177.300 0.109 0.000 1.144 92 P CA 1.223 64.303 63.100 -0.033 0.000 0.800 92 P CB 0.395 32.039 31.700 -0.093 0.000 0.772 93 E N -2.610 117.803 120.200 0.354 0.000 2.558 93 E HA 0.064 4.413 4.350 -0.001 0.000 0.205 93 E C -0.027 176.586 176.600 0.022 0.000 1.006 93 E CA -0.633 55.856 56.400 0.148 0.000 0.961 93 E CB -0.451 29.329 29.700 0.134 0.000 1.044 93 E HN 0.317 nan 8.360 nan 0.000 0.465 94 Y N 2.616 122.875 120.300 -0.067 0.000 2.610 94 Y HA -0.024 4.526 4.550 -0.001 0.000 0.332 94 Y C 1.056 176.890 175.900 -0.111 0.000 1.201 94 Y CA 0.042 58.064 58.100 -0.129 0.000 1.465 94 Y CB 0.188 38.590 38.460 -0.097 0.000 1.283 94 Y HN 0.177 nan 8.280 nan 0.000 0.563 95 N N 3.898 122.095 118.700 -0.840 0.000 2.754 95 N HA -0.268 4.472 4.740 -0.001 0.000 0.248 95 N C -0.843 174.422 175.510 -0.408 0.000 1.093 95 N CA 0.857 53.434 53.050 -0.788 0.000 0.699 95 N CB -0.548 37.280 38.487 -1.099 0.000 1.016 95 N HN 0.830 nan 8.380 nan 0.000 0.552 96 R N 0.430 120.743 120.500 -0.311 0.000 3.039 96 R HA 0.268 4.608 4.340 -0.001 0.000 0.264 96 R C -2.808 173.348 176.300 -0.240 0.000 1.708 96 R CA -0.952 55.019 56.100 -0.215 0.000 1.134 96 R CB 1.254 31.466 30.300 -0.146 0.000 1.386 96 R HN -0.031 nan 8.270 nan 0.000 0.477 97 P HA -0.012 nan 4.420 nan 0.000 0.274 97 P C -0.553 176.600 177.300 -0.245 0.000 1.264 97 P CA -0.687 62.297 63.100 -0.193 0.000 0.795 97 P CB 0.508 32.139 31.700 -0.114 0.000 1.064 98 L N 1.635 122.737 121.223 -0.201 0.000 2.640 98 L HA -0.098 4.241 4.340 -0.001 0.000 0.280 98 L C 0.855 177.551 176.870 -0.290 0.000 1.229 98 L CA 0.944 55.638 54.840 -0.243 0.000 0.919 98 L CB -1.451 40.493 42.059 -0.192 0.000 1.168 98 L HN 0.382 nan 8.230 nan 0.000 0.496 99 L N 1.954 122.974 121.223 -0.339 0.000 5.198 99 L HA -0.304 4.036 4.340 -0.001 0.000 0.414 99 L C 0.987 177.781 176.870 -0.126 0.000 0.922 99 L CA 0.738 55.402 54.840 -0.294 0.000 1.585 99 L CB -1.968 39.736 42.059 -0.593 0.000 1.671 99 L HN 0.823 nan 8.230 nan 0.000 0.621 100 A N 0.409 123.100 122.820 -0.215 0.000 2.386 100 A HA 0.451 4.771 4.320 -0.001 0.000 0.246 100 A C 1.040 178.555 177.584 -0.116 0.000 1.089 100 A CA 0.836 52.732 52.037 -0.235 0.000 0.790 100 A CB -0.132 18.476 19.000 -0.653 0.000 1.042 100 A HN 0.580 nan 8.150 nan 0.000 0.497 101 N N -0.417 118.223 118.700 -0.100 0.000 2.705 101 N HA -0.179 4.561 4.740 -0.001 0.000 0.255 101 N C -0.835 174.583 175.510 -0.153 0.000 1.008 101 N CA 1.136 54.038 53.050 -0.247 0.000 0.742 101 N CB -0.907 37.314 38.487 -0.444 0.000 0.906 101 N HN 0.717 nan 8.380 nan 0.000 0.541 102 D N 1.047 121.433 120.400 -0.022 0.000 2.713 102 D HA 0.289 4.928 4.640 -0.001 0.000 0.229 102 D C -0.330 175.876 176.300 -0.157 0.000 1.136 102 D CA -0.253 53.756 54.000 0.015 0.000 1.010 102 D CB -0.093 40.834 40.800 0.212 0.000 1.084 102 D HN 0.510 nan 8.370 nan 0.000 0.495 103 L N -0.512 120.528 121.223 -0.305 0.000 2.445 103 L HA 0.696 5.036 4.340 -0.001 0.000 0.262 103 L C -1.403 175.362 176.870 -0.176 0.000 0.974 103 L CA -1.027 53.667 54.840 -0.244 0.000 0.822 103 L CB 2.159 44.026 42.059 -0.319 0.000 1.339 103 L HN 0.051 nan 8.230 nan 0.000 0.409 104 M N 3.828 123.412 119.600 -0.026 0.000 2.371 104 M HA 0.546 5.026 4.480 -0.001 0.000 0.287 104 M C -2.262 174.148 176.300 0.184 0.000 1.149 104 M CA -0.532 54.836 55.300 0.114 0.000 0.929 104 M CB 2.475 35.117 32.600 0.071 0.000 1.683 104 M HN 0.789 nan 8.290 nan 0.000 0.470 105 L N 5.039 126.435 121.223 0.289 0.000 2.307 105 L HA 0.543 4.882 4.340 -0.001 0.000 0.282 105 L C -0.800 176.237 176.870 0.278 0.000 1.051 105 L CA -0.545 54.451 54.840 0.260 0.000 0.804 105 L CB 1.630 43.792 42.059 0.172 0.000 1.197 105 L HN 0.684 nan 8.230 nan 0.000 0.431 106 I N 3.999 124.696 120.570 0.212 0.000 2.428 106 I HA 0.216 4.386 4.170 -0.001 0.000 0.279 106 I C 0.039 176.154 176.117 -0.002 0.000 1.040 106 I CA -0.568 60.753 61.300 0.035 0.000 1.171 106 I CB 1.210 39.071 38.000 -0.233 0.000 1.312 106 I HN 0.531 nan 8.210 nan 0.000 0.470 107 K N 7.010 127.305 120.400 -0.177 0.000 2.412 107 K HA 0.298 4.617 4.320 -0.001 0.000 0.284 107 K C -0.545 175.784 176.600 -0.452 0.000 1.046 107 K CA -0.329 55.471 56.287 -0.811 0.000 0.999 107 K CB 0.629 32.447 32.500 -1.137 0.000 0.941 107 K HN 0.566 nan 8.250 nan 0.000 0.474 108 L N 5.227 126.188 121.223 -0.437 0.000 2.360 108 L HA -0.005 4.334 4.340 -0.001 0.000 0.276 108 L C 1.016 177.755 176.870 -0.218 0.000 1.121 108 L CA -0.569 54.131 54.840 -0.233 0.000 0.845 108 L CB 0.846 42.810 42.059 -0.158 0.000 1.143 108 L HN 0.797 nan 8.230 nan 0.000 0.452 109 D N 1.472 121.793 120.400 -0.133 0.000 2.077 109 D HA -0.156 4.484 4.640 -0.001 0.000 0.193 109 D C 0.768 177.015 176.300 -0.088 0.000 0.989 109 D CA 1.394 55.333 54.000 -0.102 0.000 0.831 109 D CB 0.171 40.937 40.800 -0.058 0.000 0.979 109 D HN 0.519 nan 8.370 nan 0.000 0.449 110 E N 1.163 121.324 120.200 -0.065 0.000 2.046 110 E HA 0.210 4.559 4.350 -0.001 0.000 0.279 110 E C -0.490 176.080 176.600 -0.050 0.000 0.989 110 E CA -0.207 56.163 56.400 -0.049 0.000 0.798 110 E CB 0.800 30.480 29.700 -0.033 0.000 1.086 110 E HN -0.099 nan 8.360 nan 0.000 0.399 111 S N 2.934 118.605 115.700 -0.049 0.000 2.560 111 S HA 0.041 4.511 4.470 -0.001 0.000 0.276 111 S C 0.064 174.650 174.600 -0.023 0.000 1.350 111 S CA -0.280 57.898 58.200 -0.035 0.000 1.024 111 S CB 0.458 63.648 63.200 -0.017 0.000 0.864 111 S HN 0.422 nan 8.310 nan 0.000 0.536 112 V N 1.644 121.549 119.914 -0.015 0.000 2.815 112 V HA 0.773 4.893 4.120 -0.001 0.000 0.314 112 V C -0.169 175.916 176.094 -0.016 0.000 1.064 112 V CA -0.834 61.459 62.300 -0.012 0.000 0.952 112 V CB 1.769 33.590 31.823 -0.004 0.000 1.020 112 V HN 0.735 nan 8.190 nan 0.000 0.439 113 S N 2.300 117.990 115.700 -0.017 0.000 2.429 113 S HA 0.328 4.797 4.470 -0.001 0.000 0.302 113 S C -0.070 174.517 174.600 -0.021 0.000 1.115 113 S CA -0.519 57.669 58.200 -0.021 0.000 1.095 113 S CB 0.516 63.704 63.200 -0.020 0.000 0.987 113 S HN 0.846 nan 8.310 nan 0.000 0.474 114 E N 2.932 123.118 120.200 -0.023 0.000 2.672 114 E HA -0.040 4.310 4.350 -0.001 0.000 0.234 114 E C 0.785 177.369 176.600 -0.026 0.000 1.162 114 E CA 0.092 56.480 56.400 -0.020 0.000 0.952 114 E CB -0.035 29.654 29.700 -0.019 0.000 0.987 114 E HN 0.643 nan 8.360 nan 0.000 0.507 115 S N 2.117 117.797 115.700 -0.034 0.000 2.495 115 S HA 0.082 4.552 4.470 -0.001 0.000 0.273 115 S C 0.925 175.490 174.600 -0.059 0.000 1.156 115 S CA -0.321 57.851 58.200 -0.047 0.000 1.032 115 S CB 1.046 64.212 63.200 -0.057 0.000 1.160 115 S HN 0.399 nan 8.310 nan 0.000 0.489 116 D N 0.097 120.449 120.400 -0.080 0.000 2.240 116 D HA 0.003 4.643 4.640 -0.001 0.000 0.206 116 D C 1.752 177.979 176.300 -0.123 0.000 0.963 116 D CA 1.708 55.653 54.000 -0.091 0.000 0.863 116 D CB -0.360 40.383 40.800 -0.096 0.000 0.973 116 D HN 0.706 nan 8.370 nan 0.000 0.501 117 T N -1.929 112.528 114.554 -0.161 0.000 3.105 117 T HA 0.334 4.684 4.350 -0.001 0.000 0.253 117 T C 0.826 175.466 174.700 -0.100 0.000 1.047 117 T CA -0.320 61.667 62.100 -0.188 0.000 0.944 117 T CB 0.044 68.654 68.868 -0.431 0.000 1.016 117 T HN 0.057 nan 8.240 nan 0.000 0.544 118 I N 1.463 121.985 120.570 -0.079 0.000 2.560 118 I HA 0.443 4.613 4.170 -0.001 0.000 0.278 118 I C -0.461 175.643 176.117 -0.021 0.000 1.089 118 I CA -0.683 60.594 61.300 -0.038 0.000 1.086 118 I CB 1.478 39.466 38.000 -0.019 0.000 1.202 118 I HN -0.030 nan 8.210 nan 0.000 0.471 119 R N 2.521 123.015 120.500 -0.010 0.000 2.854 119 R HA 0.618 4.957 4.340 -0.001 0.000 0.271 119 R C -0.333 176.053 176.300 0.144 0.000 0.996 119 R CA -0.719 55.409 56.100 0.046 0.000 0.961 119 R CB 2.660 32.986 30.300 0.042 0.000 1.182 119 R HN 0.594 nan 8.270 nan 0.000 0.479 120 S N 2.158 117.940 115.700 0.136 0.000 2.442 120 S HA 0.388 4.858 4.470 -0.001 0.000 0.297 120 S C 0.019 174.721 174.600 0.170 0.000 1.131 120 S CA -0.809 57.486 58.200 0.157 0.000 1.092 120 S CB 0.772 64.017 63.200 0.075 0.000 0.998 120 S HN 0.594 nan 8.310 nan 0.000 0.478 121 I N 3.682 124.358 120.570 0.177 0.000 2.440 121 I HA 0.416 4.586 4.170 -0.001 0.000 0.294 121 I C 0.404 176.449 176.117 -0.120 0.000 0.995 121 I CA -0.358 60.921 61.300 -0.034 0.000 1.306 121 I CB 1.567 39.319 38.000 -0.413 0.000 1.407 121 I HN 0.960 nan 8.210 nan 0.000 0.501 122 S N 7.114 122.683 115.700 -0.218 0.000 2.617 122 S HA 0.525 4.994 4.470 -0.001 0.000 0.269 122 S C -0.150 174.331 174.600 -0.198 0.000 1.292 122 S CA -0.806 57.272 58.200 -0.204 0.000 1.010 122 S CB 1.136 64.163 63.200 -0.288 0.000 0.944 122 S HN 0.514 nan 8.310 nan 0.000 0.536 123 I N 1.020 121.554 120.570 -0.060 0.000 2.677 123 I HA 0.508 4.678 4.170 -0.001 0.000 0.305 123 I C 0.576 176.795 176.117 0.171 0.000 0.988 123 I CA -0.978 60.341 61.300 0.032 0.000 1.260 123 I CB 1.087 39.124 38.000 0.061 0.000 1.410 123 I HN 0.817 nan 8.210 nan 0.000 0.523 124 A N 3.269 126.218 122.820 0.215 0.000 2.290 124 A HA 0.565 4.885 4.320 -0.001 0.000 0.310 124 A C 0.148 177.782 177.584 0.084 0.000 1.202 124 A CA -0.449 51.729 52.037 0.235 0.000 0.837 124 A CB 0.548 19.609 19.000 0.102 0.000 1.139 124 A HN 0.792 nan 8.150 nan 0.000 0.509 128 c N 3.852 122.369 118.600 -0.137 0.000 2.605 128 c HA 0.421 4.991 4.570 -0.001 0.000 0.404 128 c C -1.855 172.099 174.090 -0.227 0.000 1.284 128 c CA -0.749 55.470 56.329 -0.183 0.000 2.199 128 c CB -0.437 41.986 42.510 -0.146 0.000 2.647 128 c HN 0.633 nan 8.230 nan 0.000 0.604 129 P HA 0.094 nan 4.420 nan 0.000 0.266 129 P C -0.006 177.171 177.300 -0.204 0.000 1.180 129 P CA 0.782 63.660 63.100 -0.368 0.000 0.765 129 P CB 0.327 31.592 31.700 -0.724 0.000 0.806 133 G N 1.191 109.994 108.800 0.004 0.000 2.417 133 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.233 133 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.233 133 G C 0.471 175.368 174.900 -0.006 0.000 1.103 133 G CA 0.464 45.564 45.100 -0.000 0.000 0.647 133 G HN 1.416 nan 8.290 nan 0.000 0.512 134 N N 1.684 120.374 118.700 -0.016 0.000 2.411 134 N HA 0.269 5.009 4.740 -0.001 0.000 0.265 134 N C 0.375 175.875 175.510 -0.016 0.000 1.266 134 N CA 1.123 54.158 53.050 -0.024 0.000 0.889 134 N CB 0.860 39.319 38.487 -0.045 0.000 1.069 134 N HN 0.459 nan 8.380 nan 0.000 0.476 135 S N 2.728 118.420 115.700 -0.012 0.000 2.548 135 S HA 0.372 4.841 4.470 -0.001 0.000 0.277 135 S C -0.041 174.551 174.600 -0.013 0.000 1.315 135 S CA -0.424 57.771 58.200 -0.008 0.000 1.050 135 S CB 0.102 63.301 63.200 -0.002 0.000 0.918 135 S HN 0.553 nan 8.310 nan 0.000 0.497 136 c N 3.643 122.233 118.600 -0.017 0.000 3.235 136 c HA 0.782 5.352 4.570 -0.001 0.000 0.351 136 c C -0.462 173.616 174.090 -0.019 0.000 1.520 136 c CA -0.977 55.337 56.329 -0.024 0.000 1.474 136 c CB 0.998 43.481 42.510 -0.045 0.000 2.019 136 c HN 0.937 nan 8.230 nan 0.000 0.446 137 L N 0.823 122.036 121.223 -0.016 0.000 2.401 137 L HA 0.941 5.281 4.340 -0.001 0.000 0.266 137 L C -1.192 175.680 176.870 0.003 0.000 0.991 137 L CA -0.249 54.594 54.840 0.005 0.000 0.818 137 L CB 1.679 43.762 42.059 0.040 0.000 1.321 137 L HN 0.604 nan 8.230 nan 0.000 0.413 138 V N 3.429 123.354 119.914 0.018 0.000 2.789 138 V HA 0.899 5.018 4.120 -0.001 0.000 0.311 138 V C -0.855 175.264 176.094 0.041 0.000 1.073 138 V CA 0.338 62.665 62.300 0.044 0.000 0.921 138 V CB 2.465 34.338 31.823 0.084 0.000 1.009 138 V HN 1.017 nan 8.190 nan 0.000 0.426 139 S N 3.736 119.457 115.700 0.035 0.000 2.564 139 S HA 1.047 5.516 4.470 -0.001 0.000 0.274 139 S C -0.328 174.210 174.600 -0.102 0.000 1.124 139 S CA -0.157 58.017 58.200 -0.043 0.000 0.869 139 S CB 1.789 64.959 63.200 -0.050 0.000 1.105 139 S HN 2.052 nan 8.310 nan 0.000 0.472 140 G N -0.173 108.484 108.800 -0.238 0.000 2.322 140 G HA2 0.390 4.350 3.960 -0.001 0.000 0.295 140 G HA3 0.390 4.350 3.960 -0.001 0.000 0.295 140 G C -1.366 173.336 174.900 -0.331 0.000 1.369 140 G CA -0.797 44.138 45.100 -0.274 0.000 0.821 140 G HN 0.635 nan 8.290 nan 0.000 0.536 141 W N 1.280 122.583 121.300 0.005 0.000 3.223 141 W HA 0.374 5.034 4.660 -0.000 0.000 0.389 141 W C 1.193 177.716 176.519 0.006 0.000 1.118 141 W CA -0.154 57.188 57.345 -0.006 0.000 1.902 141 W CB 0.592 30.042 29.460 -0.017 0.000 1.094 141 W HN 0.809 nan 8.180 nan 0.000 0.666 142 G N 1.033 109.928 108.800 0.159 0.000 2.716 142 G HA2 0.227 4.186 3.960 -0.001 0.000 0.251 142 G HA3 0.227 4.186 3.960 -0.001 0.000 0.251 142 G C -0.233 174.725 174.900 0.097 0.000 1.224 142 G CA -0.543 44.630 45.100 0.120 0.000 0.891 142 G HN -0.108 nan 8.290 nan 0.000 0.561 143 L N -0.405 120.867 121.223 0.081 0.000 2.506 143 L HA 0.120 4.460 4.340 -0.001 0.000 0.281 143 L C 1.101 178.001 176.870 0.051 0.000 1.228 143 L CA 0.455 55.334 54.840 0.065 0.000 0.850 143 L CB 0.104 42.198 42.059 0.058 0.000 1.110 143 L HN 0.313 nan 8.230 nan 0.000 0.496 144 L N 1.403 122.652 121.223 0.045 0.000 2.744 144 L HA 0.373 4.712 4.340 -0.001 0.000 0.218 144 L C 1.608 178.497 176.870 0.031 0.000 1.190 144 L CA -0.055 54.806 54.840 0.035 0.000 0.869 144 L CB 0.082 42.160 42.059 0.032 0.000 1.652 144 L HN 0.800 nan 8.230 nan 0.000 0.519 145 A N -0.050 122.786 122.820 0.026 0.000 1.872 145 A HA -0.144 4.176 4.320 -0.001 0.000 0.214 145 A C 1.808 179.406 177.584 0.023 0.000 1.187 145 A CA 1.620 53.672 52.037 0.024 0.000 0.614 145 A CB -0.972 18.041 19.000 0.021 0.000 0.826 145 A HN 0.917 nan 8.150 nan 0.000 0.442 146 N N -0.347 118.367 118.700 0.023 0.000 2.022 146 N HA 0.328 5.067 4.740 -0.001 0.000 0.194 146 N C 0.950 176.474 175.510 0.023 0.000 1.057 146 N CA 1.566 54.629 53.050 0.021 0.000 0.849 146 N CB -0.563 37.936 38.487 0.020 0.000 1.044 146 N HN 0.660 nan 8.380 nan 0.000 0.424 151 M N 3.862 123.495 119.600 0.055 0.000 2.188 151 M HA 0.224 4.704 4.480 -0.001 0.000 0.354 151 M C -1.823 174.521 176.300 0.073 0.000 1.342 151 M CA -2.032 53.313 55.300 0.074 0.000 1.117 151 M CB 0.009 32.645 32.600 0.061 0.000 1.670 151 M HN 0.208 nan 8.290 nan 0.000 0.466 152 P HA 0.118 nan 4.420 nan 0.000 0.272 152 P C 0.510 177.870 177.300 0.100 0.000 1.230 152 P CA 0.034 63.187 63.100 0.088 0.000 0.788 152 P CB 0.259 32.015 31.700 0.093 0.000 0.949 153 T N -1.657 112.931 114.554 0.057 0.000 3.014 153 T HA 0.135 4.485 4.350 -0.001 0.000 0.263 153 T C 1.002 175.721 174.700 0.033 0.000 1.078 153 T CA 0.727 62.848 62.100 0.036 0.000 1.135 153 T CB -0.525 68.352 68.868 0.014 0.000 0.895 153 T HN 0.408 nan 8.240 nan 0.000 0.480 154 V N -1.938 117.982 119.914 0.010 0.000 3.105 154 V HA 0.752 4.871 4.120 -0.001 0.000 0.311 154 V C -0.517 175.502 176.094 -0.126 0.000 1.287 154 V CA -1.859 60.362 62.300 -0.133 0.000 1.066 154 V CB 1.093 32.623 31.823 -0.488 0.000 1.105 154 V HN 0.152 nan 8.190 nan 0.000 0.462 155 L N 2.037 123.036 121.223 -0.374 0.000 2.416 155 L HA 0.404 4.744 4.340 -0.001 0.000 0.272 155 L C 0.091 176.778 176.870 -0.305 0.000 1.161 155 L CA 0.735 55.210 54.840 -0.609 0.000 0.845 155 L CB 0.265 41.994 42.059 -0.550 0.000 1.119 155 L HN 0.767 nan 8.230 nan 0.000 0.464 156 Q N 3.719 123.338 119.800 -0.302 0.000 2.245 156 Q HA 0.406 4.745 4.340 -0.001 0.000 0.256 156 Q C -1.068 174.867 176.000 -0.108 0.000 0.942 156 Q CA -0.245 55.474 55.803 -0.140 0.000 0.896 156 Q CB 1.832 30.515 28.738 -0.092 0.000 1.272 156 Q HN 0.672 nan 8.270 nan 0.000 0.442 157 c N 1.563 120.133 118.600 -0.050 0.000 2.498 157 c HA 0.835 5.404 4.570 -0.001 0.000 0.316 157 c C -0.311 173.778 174.090 -0.002 0.000 1.209 157 c CA -0.647 55.669 56.329 -0.022 0.000 1.518 157 c CB 1.774 44.279 42.510 -0.009 0.000 2.147 157 c HN 0.654 nan 8.230 nan 0.000 0.483 158 V N 4.120 124.039 119.914 0.009 0.000 3.120 158 V HA 0.535 4.654 4.120 -0.001 0.000 0.303 158 V C -1.293 174.811 176.094 0.018 0.000 1.238 158 V CA -0.428 61.881 62.300 0.015 0.000 1.008 158 V CB 2.461 34.295 31.823 0.020 0.000 1.064 158 V HN 0.981 nan 8.190 nan 0.000 0.434 159 N N 2.172 120.882 118.700 0.016 0.000 2.399 159 N HA 0.784 5.523 4.740 -0.001 0.000 0.295 159 N C -1.282 174.234 175.510 0.011 0.000 1.048 159 N CA -0.480 52.577 53.050 0.012 0.000 0.886 159 N CB 2.167 40.661 38.487 0.012 0.000 1.185 159 N HN 0.662 nan 8.380 nan 0.000 0.487 160 V N -0.808 119.106 119.914 0.000 0.000 2.888 160 V HA 0.589 4.709 4.120 -0.001 0.000 0.309 160 V C -0.239 175.851 176.094 -0.007 0.000 1.114 160 V CA -0.830 61.472 62.300 0.003 0.000 0.940 160 V CB 1.637 33.465 31.823 0.008 0.000 1.021 160 V HN 0.498 nan 8.190 nan 0.000 0.426 161 S N 2.000 117.706 115.700 0.009 0.000 2.616 161 S HA 0.699 5.169 4.470 -0.001 0.000 0.277 161 S C -0.027 174.593 174.600 0.032 0.000 1.234 161 S CA -0.611 57.597 58.200 0.013 0.000 1.028 161 S CB 1.755 64.964 63.200 0.015 0.000 0.988 161 S HN 0.825 nan 8.310 nan 0.000 0.522 162 V N 2.529 122.469 119.914 0.043 0.000 2.686 162 V HA 0.209 4.329 4.120 -0.001 0.000 0.295 162 V C 0.107 176.251 176.094 0.084 0.000 1.055 162 V CA -0.354 62.004 62.300 0.096 0.000 1.050 162 V CB 1.127 32.996 31.823 0.078 0.000 0.984 162 V HN 0.664 nan 8.190 nan 0.000 0.482 163 V N 4.058 124.044 119.914 0.121 0.000 2.617 163 V HA 0.395 4.515 4.120 -0.001 0.000 0.298 163 V C 0.536 176.681 176.094 0.086 0.000 1.048 163 V CA -0.536 61.819 62.300 0.092 0.000 0.964 163 V CB 1.830 33.717 31.823 0.105 0.000 1.004 163 V HN 1.052 nan 8.190 nan 0.000 0.466 164 S N 1.706 117.435 115.700 0.047 0.000 2.576 164 S HA 0.066 4.536 4.470 -0.001 0.000 0.272 164 S C 0.961 175.573 174.600 0.020 0.000 1.352 164 S CA 0.187 58.402 58.200 0.025 0.000 1.021 164 S CB 0.639 63.841 63.200 0.004 0.000 0.887 164 S HN 0.862 nan 8.310 nan 0.000 0.542 165 E N 0.387 120.586 120.200 -0.002 0.000 2.150 165 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 165 E C 1.897 178.405 176.600 -0.153 0.000 0.985 165 E CA 1.075 57.444 56.400 -0.052 0.000 0.814 165 E CB -0.081 29.606 29.700 -0.021 0.000 0.752 165 E HN 0.878 nan 8.360 nan 0.000 0.466 166 E N -0.032 120.114 120.200 -0.092 0.000 2.015 166 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 166 E C 2.104 178.651 176.600 -0.088 0.000 0.991 166 E CA 1.404 57.746 56.400 -0.096 0.000 0.802 166 E CB 0.113 29.781 29.700 -0.053 0.000 0.759 166 E HN 0.134 nan 8.360 nan 0.000 0.447 167 V N 1.017 120.906 119.914 -0.043 0.000 2.332 167 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 167 V C 2.640 178.738 176.094 0.006 0.000 1.055 167 V CA 1.707 63.998 62.300 -0.015 0.000 1.038 167 V CB -0.553 31.276 31.823 0.009 0.000 0.651 167 V HN 0.584 nan 8.190 nan 0.000 0.450 168 c N 0.870 119.473 118.600 0.005 0.000 2.462 168 c HA -0.128 4.441 4.570 -0.001 0.000 0.278 168 c C 3.370 177.458 174.090 -0.003 0.000 1.253 168 c CA 1.555 57.933 56.329 0.083 0.000 1.713 168 c CB -0.973 41.596 42.510 0.098 0.000 2.049 168 c HN 0.752 nan 8.230 nan 0.000 0.477 169 S N 0.057 115.489 115.700 -0.448 0.000 2.423 169 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 169 S C 1.772 176.289 174.600 -0.138 0.000 1.014 169 S CA 1.282 59.067 58.200 -0.692 0.000 0.965 169 S CB -0.524 61.998 63.200 -1.131 0.000 0.785 169 S HN 0.747 nan 8.310 nan 0.000 0.495 170 K N 0.630 120.976 120.400 -0.091 0.000 2.186 170 K HA 0.288 4.607 4.320 -0.001 0.000 0.202 170 K C 1.738 178.340 176.600 0.003 0.000 1.052 170 K CA 0.500 56.771 56.287 -0.026 0.000 0.965 170 K CB -0.238 32.239 32.500 -0.037 0.000 0.746 170 K HN 0.303 nan 8.250 nan 0.000 0.457 171 L N 0.280 121.509 121.223 0.010 0.000 2.610 171 L HA -0.054 4.286 4.340 -0.001 0.000 0.232 171 L C 0.307 177.063 176.870 -0.191 0.000 1.149 171 L CA 0.753 55.543 54.840 -0.083 0.000 0.872 171 L CB 0.256 42.266 42.059 -0.082 0.000 0.992 171 L HN 0.215 nan 8.230 nan 0.000 0.447 172 Y N -2.287 118.064 120.300 0.085 0.000 2.830 172 Y HA 0.168 4.717 4.550 -0.001 0.000 0.255 172 Y C 0.348 176.342 175.900 0.156 0.000 1.130 172 Y CA -1.140 57.050 58.100 0.149 0.000 1.217 172 Y CB 0.444 39.048 38.460 0.240 0.000 1.296 172 Y HN -0.032 nan 8.280 nan 0.000 0.571 173 D N 2.928 123.454 120.400 0.209 0.000 2.455 173 D HA 0.041 4.680 4.640 -0.001 0.000 0.241 173 D C -1.692 174.688 176.300 0.134 0.000 1.138 173 D CA -0.472 53.629 54.000 0.167 0.000 0.877 173 D CB 1.472 42.329 40.800 0.096 0.000 1.187 173 D HN 0.157 nan 8.370 nan 0.000 0.451 174 P HA 0.186 nan 4.420 nan 0.000 0.266 174 P C 1.058 178.452 177.300 0.157 0.000 1.561 174 P CA -0.073 63.109 63.100 0.136 0.000 1.089 174 P CB 0.315 32.066 31.700 0.085 0.000 1.534 175 L N -1.288 120.053 121.223 0.197 0.000 2.492 175 L HA 0.091 4.430 4.340 -0.001 0.000 0.223 175 L C 1.186 178.193 176.870 0.229 0.000 1.132 175 L CA -0.121 54.821 54.840 0.170 0.000 0.850 175 L CB -0.485 41.675 42.059 0.169 0.000 0.966 175 L HN 0.035 nan 8.230 nan 0.000 0.454 176 Y N 0.717 121.140 120.300 0.204 0.000 2.597 176 Y HA 0.082 4.632 4.550 -0.001 0.000 0.336 176 Y C -0.043 175.981 175.900 0.207 0.000 1.216 176 Y CA 0.095 58.307 58.100 0.187 0.000 1.463 176 Y CB 0.279 38.841 38.460 0.171 0.000 1.303 176 Y HN 0.032 nan 8.280 nan 0.000 0.576 177 H N 5.787 124.317 119.070 -0.899 0.000 2.996 177 H HA 0.320 4.875 4.556 -0.001 0.000 0.368 177 H C -2.312 172.549 175.328 -0.779 0.000 1.185 177 H CA -2.247 53.436 56.048 -0.609 0.000 1.160 177 H CB 2.494 32.112 29.762 -0.240 0.000 1.820 177 H HN 0.348 nan 8.280 nan 0.000 0.547 178 P HA -0.124 nan 4.420 nan 0.000 0.223 178 P C 0.681 177.914 177.300 -0.112 0.000 1.144 178 P CA 1.541 64.451 63.100 -0.316 0.000 0.783 178 P CB 0.188 31.714 31.700 -0.290 0.000 0.771 179 S N -1.854 113.888 115.700 0.071 0.000 2.650 179 S HA 0.130 4.600 4.470 -0.001 0.000 0.219 179 S C 0.689 175.443 174.600 0.258 0.000 0.960 179 S CA -0.097 58.267 58.200 0.274 0.000 0.925 179 S CB -1.109 62.388 63.200 0.495 0.000 0.775 179 S HN 0.110 nan 8.310 nan 0.000 0.525 180 M N -0.343 119.333 119.600 0.126 0.000 2.622 180 M HA 0.827 5.306 4.480 -0.001 0.000 0.276 180 M C -1.443 175.015 176.300 0.263 0.000 1.265 180 M CA -1.289 54.095 55.300 0.141 0.000 0.850 180 M CB 1.703 34.305 32.600 0.003 0.000 1.720 180 M HN 0.136 nan 8.290 nan 0.000 0.465 181 F N -1.279 118.716 119.950 0.075 0.000 2.650 181 F HA 0.791 5.318 4.527 -0.001 0.000 0.310 181 F C -1.634 174.241 175.800 0.126 0.000 1.112 181 F CA -1.108 56.972 58.000 0.134 0.000 0.986 181 F CB 0.745 39.810 39.000 0.108 0.000 1.285 181 F HN 0.778 nan 8.300 nan 0.000 0.440 182 c N 2.624 121.320 118.600 0.160 0.000 2.459 182 c HA 0.943 5.513 4.570 -0.001 0.000 0.374 182 c C 0.372 174.543 174.090 0.135 0.000 1.241 182 c CA 0.170 56.542 56.329 0.072 0.000 2.352 182 c CB 0.438 43.035 42.510 0.146 0.000 2.490 182 c HN 1.125 nan 8.230 nan 0.000 0.583 183 A N 1.600 124.489 122.820 0.116 0.000 2.540 183 A HA 0.819 5.139 4.320 -0.001 0.000 0.297 183 A C -0.064 177.587 177.584 0.112 0.000 1.056 183 A CA 0.490 52.572 52.037 0.076 0.000 0.700 183 A CB 0.741 19.644 19.000 -0.162 0.000 1.280 183 A HN 2.488 nan 8.150 nan 0.000 0.398 184 G N 0.940 109.785 108.800 0.075 0.000 2.475 184 G HA2 0.513 4.472 3.960 -0.001 0.000 0.223 184 G HA3 0.513 4.472 3.960 -0.001 0.000 0.223 184 G C 1.294 176.235 174.900 0.069 0.000 1.201 184 G CA 1.166 46.310 45.100 0.073 0.000 0.962 184 G HN 2.954 nan 8.290 nan 0.000 0.586 185 G N 0.055 108.895 108.800 0.066 0.000 2.401 185 G HA2 0.296 4.256 3.960 -0.001 0.000 0.283 185 G HA3 0.296 4.256 3.960 -0.001 0.000 0.283 185 G C 0.750 175.674 174.900 0.039 0.000 1.117 185 G CA 1.390 46.523 45.100 0.055 0.000 1.051 185 G HN 2.860 nan 8.290 nan 0.000 0.510 186 D N -0.851 119.559 120.400 0.017 0.000 2.955 186 D HA -0.345 4.294 4.640 -0.001 0.000 0.224 186 D C 0.815 177.127 176.300 0.019 0.000 1.183 186 D CA 1.784 55.794 54.000 0.017 0.000 0.765 186 D CB -1.729 39.081 40.800 0.016 0.000 1.073 186 D HN 1.546 nan 8.370 nan 0.000 0.411 187 Q N -1.166 118.646 119.800 0.021 0.000 2.426 187 Q HA -0.261 4.078 4.340 -0.001 0.000 0.359 187 Q C -0.596 175.421 176.000 0.028 0.000 1.381 187 Q CA 1.248 57.065 55.803 0.024 0.000 1.060 187 Q CB -1.288 27.463 28.738 0.021 0.000 1.253 187 Q HN 0.586 nan 8.270 nan 0.000 0.363 188 K N 1.246 121.665 120.400 0.032 0.000 2.274 188 K HA 0.555 4.874 4.320 -0.001 0.000 0.262 188 K C -0.498 176.132 176.600 0.050 0.000 0.961 188 K CA -0.672 55.637 56.287 0.036 0.000 0.833 188 K CB 1.683 34.203 32.500 0.033 0.000 1.102 188 K HN 0.115 nan 8.250 nan 0.000 0.436 189 D N -0.151 120.281 120.400 0.052 0.000 2.779 189 D HA 0.172 4.812 4.640 -0.001 0.000 0.331 189 D C -1.423 174.915 176.300 0.062 0.000 1.331 189 D CA -0.390 53.651 54.000 0.067 0.000 0.866 189 D CB 1.601 42.431 40.800 0.050 0.000 1.409 189 D HN 0.346 nan 8.370 nan 0.000 0.486 190 S N 0.124 115.857 115.700 0.055 0.000 2.406 190 S HA 0.431 4.900 4.470 -0.001 0.000 0.224 190 S C 0.405 175.014 174.600 0.016 0.000 1.426 190 S CA -0.751 57.474 58.200 0.042 0.000 1.179 190 S CB -0.233 63.005 63.200 0.063 0.000 1.042 190 S HN 0.560 nan 8.310 nan 0.000 0.479 191 C N 2.922 122.240 119.300 0.029 0.000 2.912 191 C HA 0.125 4.584 4.460 -0.001 0.000 0.285 191 C C 1.232 176.249 174.990 0.045 0.000 1.422 191 C CA 0.131 59.170 59.018 0.034 0.000 2.039 191 C CB -0.770 26.994 27.740 0.040 0.000 2.177 191 C HN 0.917 nan 8.230 nan 0.000 0.703 192 N N 0.248 118.982 118.700 0.056 0.000 2.329 192 N HA 0.361 5.100 4.740 -0.001 0.000 0.237 192 N C 0.907 176.473 175.510 0.093 0.000 1.258 192 N CA 1.565 54.661 53.050 0.077 0.000 0.866 192 N CB 0.020 38.553 38.487 0.077 0.000 1.102 192 N HN 1.044 nan 8.380 nan 0.000 0.440 193 G N 0.136 109.006 108.800 0.116 0.000 2.199 193 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 193 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 193 G C 0.410 175.381 174.900 0.119 0.000 0.982 193 G CA 0.259 45.435 45.100 0.127 0.000 0.632 193 G HN 0.623 nan 8.290 nan 0.000 0.529 194 D N 0.745 121.203 120.400 0.097 0.000 2.349 194 D HA 0.212 4.851 4.640 -0.001 0.000 0.214 194 D C 1.208 177.547 176.300 0.065 0.000 1.063 194 D CA 0.471 54.518 54.000 0.078 0.000 0.847 194 D CB 0.278 41.111 40.800 0.054 0.000 0.933 194 D HN 0.332 nan 8.370 nan 0.000 0.513 195 S N -0.448 115.306 115.700 0.089 0.000 2.558 195 S HA 0.265 4.734 4.470 -0.001 0.000 0.291 195 S C 1.567 176.162 174.600 -0.008 0.000 1.306 195 S CA 0.931 59.190 58.200 0.098 0.000 1.056 195 S CB 0.938 64.318 63.200 0.301 0.000 0.836 195 S HN 0.492 nan 8.310 nan 0.000 0.504 196 G N 2.278 111.064 108.800 -0.024 0.000 2.253 196 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.251 196 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.251 196 G C 0.497 175.408 174.900 0.018 0.000 0.998 196 G CA 0.031 45.103 45.100 -0.047 0.000 0.621 196 G HN 1.187 nan 8.290 nan 0.000 0.524 197 G N 1.468 110.295 108.800 0.044 0.000 2.647 197 G HA2 0.443 4.403 3.960 -0.001 0.000 0.234 197 G HA3 0.443 4.403 3.960 -0.001 0.000 0.234 197 G C -1.581 173.377 174.900 0.098 0.000 1.252 197 G CA 0.363 45.506 45.100 0.073 0.000 0.846 197 G HN 0.480 nan 8.290 nan 0.000 0.589 198 P HA 0.377 nan 4.420 nan 0.000 0.284 198 P C -0.955 176.386 177.300 0.067 0.000 1.258 198 P CA -0.622 62.521 63.100 0.072 0.000 0.824 198 P CB 2.054 33.782 31.700 0.045 0.000 1.038 199 L N 3.031 124.272 121.223 0.031 0.000 2.372 199 L HA 0.464 4.804 4.340 -0.001 0.000 0.274 199 L C -0.967 175.872 176.870 -0.051 0.000 0.988 199 L CA -0.817 54.010 54.840 -0.021 0.000 0.833 199 L CB 0.886 42.887 42.059 -0.097 0.000 1.236 199 L HN 0.135 nan 8.230 nan 0.000 0.410 200 I N 4.133 124.663 120.570 -0.067 0.000 2.377 200 I HA 0.347 4.516 4.170 -0.001 0.000 0.293 200 I C -0.608 175.485 176.117 -0.041 0.000 0.987 200 I CA -0.605 60.639 61.300 -0.092 0.000 1.185 200 I CB 1.102 39.025 38.000 -0.128 0.000 1.341 200 I HN 0.595 nan 8.210 nan 0.000 0.455 201 c N 4.754 123.339 118.600 -0.025 0.000 2.356 201 c HA 0.368 4.938 4.570 -0.001 0.000 0.324 201 c C 0.494 174.587 174.090 0.006 0.000 1.167 201 c CA -0.843 55.474 56.329 -0.021 0.000 1.420 201 c CB -0.779 41.700 42.510 -0.053 0.000 2.036 201 c HN 0.993 nan 8.230 nan 0.000 0.435 202 N N 2.529 121.240 118.700 0.019 0.000 2.780 202 N HA -0.117 4.623 4.740 -0.001 0.000 0.247 202 N C 0.423 176.025 175.510 0.154 0.000 1.076 202 N CA 0.688 53.768 53.050 0.050 0.000 0.688 202 N CB -0.997 37.483 38.487 -0.011 0.000 0.957 202 N HN 1.468 nan 8.380 nan 0.000 0.551 209 L N 3.390 124.542 121.223 -0.119 0.000 2.454 209 L HA 0.265 4.604 4.340 -0.001 0.000 0.284 209 L C 1.026 177.899 176.870 0.005 0.000 1.139 209 L CA 0.501 55.264 54.840 -0.129 0.000 0.911 209 L CB 0.562 42.525 42.059 -0.159 0.000 1.262 209 L HN 0.804 nan 8.230 nan 0.000 0.453 210 Q N 3.217 123.030 119.800 0.021 0.000 2.096 210 Q HA 0.300 4.640 4.340 -0.001 0.000 0.197 210 Q C 0.641 176.740 176.000 0.165 0.000 0.964 210 Q CA 1.131 56.960 55.803 0.043 0.000 0.838 210 Q CB 0.286 29.016 28.738 -0.012 0.000 0.906 210 Q HN 0.821 nan 8.270 nan 0.000 0.444 211 G N -1.814 107.120 108.800 0.223 0.000 2.606 211 G HA2 0.529 4.489 3.960 -0.001 0.000 0.300 211 G HA3 0.529 4.489 3.960 -0.001 0.000 0.300 211 G C -1.881 173.155 174.900 0.226 0.000 1.360 211 G CA -0.870 44.421 45.100 0.319 0.000 0.783 211 G HN 0.082 nan 8.290 nan 0.000 0.484 212 L N -0.075 121.285 121.223 0.228 0.000 2.333 212 L HA 0.573 4.913 4.340 -0.001 0.000 0.269 212 L C 0.137 177.106 176.870 0.166 0.000 1.010 212 L CA -1.291 53.651 54.840 0.170 0.000 0.818 212 L CB 2.253 44.364 42.059 0.087 0.000 1.306 212 L HN 0.274 nan 8.230 nan 0.000 0.430 213 V N 1.363 121.337 119.914 0.101 0.000 2.425 213 V HA -0.022 4.098 4.120 -0.001 0.000 0.276 213 V C 0.863 176.908 176.094 -0.082 0.000 1.017 213 V CA 0.662 62.889 62.300 -0.122 0.000 1.062 213 V CB 0.618 32.417 31.823 -0.039 0.000 0.997 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 4.652 120.219 115.700 -0.221 0.000 2.541 214 S HA 0.431 4.901 4.470 -0.001 0.000 0.219 214 S C 0.128 174.791 174.600 0.105 0.000 1.025 214 S CA 0.467 58.686 58.200 0.032 0.000 0.917 214 S CB 0.305 63.509 63.200 0.007 0.000 0.859 214 S HN 0.780 nan 8.310 nan 0.000 0.584 215 F N -1.779 118.037 119.950 -0.224 0.000 2.926 215 F HA 0.741 5.268 4.527 -0.000 0.000 0.321 215 F C -0.586 175.110 175.800 -0.173 0.000 1.168 215 F CA -0.362 57.529 58.000 -0.181 0.000 0.890 215 F CB 0.909 39.814 39.000 -0.158 0.000 1.357 215 F HN 0.334 nan 8.300 nan 0.000 0.468 216 G N 0.980 109.868 108.800 0.146 0.000 2.519 216 G HA2 0.418 4.378 3.960 -0.001 0.000 0.292 216 G HA3 0.418 4.378 3.960 -0.001 0.000 0.292 216 G C -2.108 172.931 174.900 0.232 0.000 1.507 216 G CA -1.295 43.867 45.100 0.103 0.000 0.806 216 G HN 0.758 nan 8.290 nan 0.000 0.523 217 K N -0.441 120.109 120.400 0.249 0.000 2.344 217 K HA 0.479 4.798 4.320 -0.001 0.000 0.260 217 K C 0.321 176.977 176.600 0.094 0.000 0.988 217 K CA 0.520 56.903 56.287 0.159 0.000 0.909 217 K CB 0.807 33.362 32.500 0.092 0.000 0.968 217 K HN 0.748 nan 8.250 nan 0.000 0.505 218 A N 2.187 125.047 122.820 0.066 0.000 2.365 218 A HA 0.476 4.796 4.320 -0.001 0.000 0.318 218 A C -1.827 175.777 177.584 0.033 0.000 1.091 218 A CA -1.305 50.760 52.037 0.047 0.000 0.763 218 A CB 0.629 19.655 19.000 0.043 0.000 1.248 218 A HN 0.643 nan 8.150 nan 0.000 0.442 219 P HA 0.177 nan 4.420 nan 0.000 0.313 219 P C 1.132 178.452 177.300 0.033 0.000 1.419 219 P CA 0.784 63.902 63.100 0.030 0.000 0.842 219 P CB -0.394 31.321 31.700 0.025 0.000 2.041 220 G N -0.378 108.440 108.800 0.031 0.000 2.429 220 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.314 220 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.314 220 G C 0.369 175.284 174.900 0.026 0.000 0.957 220 G CA 0.614 45.732 45.100 0.030 0.000 0.806 220 G HN 0.626 nan 8.290 nan 0.000 0.511 221 Q N -0.671 119.145 119.800 0.026 0.000 2.297 221 Q HA 0.342 4.681 4.340 -0.001 0.000 0.267 221 Q C 0.542 176.553 176.000 0.019 0.000 1.006 221 Q CA -0.503 55.312 55.803 0.019 0.000 0.896 221 Q CB 1.361 30.108 28.738 0.016 0.000 1.186 221 Q HN 0.127 nan 8.270 nan 0.000 0.392 222 V N 3.131 123.054 119.914 0.014 0.000 2.425 222 V HA 0.120 4.239 4.120 -0.001 0.000 0.276 222 V C 1.243 177.343 176.094 0.009 0.000 1.017 222 V CA 1.592 63.900 62.300 0.013 0.000 1.062 222 V CB 0.034 31.863 31.823 0.010 0.000 0.997 222 V HN 1.166 nan 8.190 nan 0.000 0.476 223 G N 4.225 113.033 108.800 0.014 0.000 2.195 223 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.224 223 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.224 223 G C 0.043 174.947 174.900 0.007 0.000 0.990 223 G CA -0.104 45.001 45.100 0.009 0.000 0.639 223 G HN 0.780 nan 8.290 nan 0.000 0.514 224 V N 3.858 123.782 119.914 0.016 0.000 2.239 224 V HA 0.398 4.517 4.120 -0.001 0.000 0.267 224 V C -1.395 174.745 176.094 0.076 0.000 1.056 224 V CA -1.256 61.057 62.300 0.022 0.000 0.830 224 V CB 1.130 32.956 31.823 0.006 0.000 1.090 224 V HN 0.303 nan 8.190 nan 0.000 0.459 225 P HA 0.188 nan 4.420 nan 0.000 0.272 225 P C 0.372 177.745 177.300 0.122 0.000 1.223 225 P CA 0.257 63.433 63.100 0.127 0.000 0.784 225 P CB 1.276 33.059 31.700 0.138 0.000 0.923 226 G N 0.659 109.498 108.800 0.064 0.000 2.507 226 G HA2 0.438 4.398 3.960 -0.001 0.000 0.271 226 G HA3 0.438 4.398 3.960 -0.001 0.000 0.271 226 G C -0.590 174.119 174.900 -0.318 0.000 1.189 226 G CA -0.516 44.503 45.100 -0.135 0.000 0.859 226 G HN 0.358 nan 8.290 nan 0.000 0.542 227 V N 1.253 120.713 119.914 -0.757 0.000 2.427 227 V HA 0.444 4.564 4.120 -0.001 0.000 0.286 227 V C -0.840 174.650 176.094 -1.007 0.000 1.034 227 V CA -0.601 61.142 62.300 -0.928 0.000 0.893 227 V CB 0.556 31.378 31.823 -1.668 0.000 0.982 227 V HN 0.594 nan 8.190 nan 0.000 0.452 228 Y N 0.771 120.654 120.300 -0.696 0.000 2.598 228 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 228 Y C 0.806 176.523 175.900 -0.306 0.000 1.038 228 Y CA -1.070 56.698 58.100 -0.553 0.000 1.100 228 Y CB 1.525 39.500 38.460 -0.808 0.000 1.281 228 Y HN 0.514 nan 8.280 nan 0.000 0.488 229 T N 1.763 116.376 114.554 0.099 0.000 2.794 229 T HA 0.058 4.408 4.350 -0.001 0.000 0.296 229 T C 0.121 175.080 174.700 0.431 0.000 0.949 229 T CA -0.573 61.652 62.100 0.208 0.000 1.101 229 T CB -0.040 68.902 68.868 0.124 0.000 0.905 229 T HN 0.361 nan 8.240 nan 0.000 0.516 230 N N 3.732 122.729 118.700 0.496 0.000 2.671 230 N HA 0.100 4.840 4.740 -0.001 0.000 0.274 230 N C 1.228 176.966 175.510 0.380 0.000 1.188 230 N CA -0.080 53.236 53.050 0.442 0.000 1.065 230 N CB -0.022 38.630 38.487 0.277 0.000 1.415 230 N HN 0.584 nan 8.380 nan 0.000 0.511 231 L N 0.655 122.081 121.223 0.338 0.000 2.187 231 L HA -0.227 4.113 4.340 -0.001 0.000 0.213 231 L C 2.568 179.572 176.870 0.222 0.000 1.100 231 L CA 0.798 55.835 54.840 0.328 0.000 0.765 231 L CB -0.583 41.608 42.059 0.220 0.000 0.904 231 L HN 0.603 nan 8.230 nan 0.000 0.437 232 c N -0.708 117.946 118.600 0.090 0.000 2.410 232 c HA -0.125 4.445 4.570 -0.001 0.000 0.281 232 c C 2.255 176.326 174.090 -0.032 0.000 1.318 232 c CA 0.190 56.526 56.329 0.011 0.000 1.776 232 c CB -0.859 41.614 42.510 -0.063 0.000 1.942 232 c HN 0.366 nan 8.230 nan 0.000 0.508 233 K N -0.061 120.272 120.400 -0.111 0.000 2.444 233 K HA 0.156 4.476 4.320 -0.001 0.000 0.193 233 K C 0.112 176.327 176.600 -0.642 0.000 1.024 233 K CA 0.597 56.646 56.287 -0.396 0.000 1.077 233 K CB -0.093 32.059 32.500 -0.580 0.000 0.833 233 K HN 0.660 nan 8.250 nan 0.000 0.517 234 F N -0.302 119.709 119.950 0.101 0.000 2.825 234 F HA 0.016 4.543 4.527 -0.001 0.000 0.322 234 F C 1.954 177.878 175.800 0.207 0.000 1.127 234 F CA -0.180 57.933 58.000 0.189 0.000 1.164 234 F CB 0.138 39.263 39.000 0.207 0.000 1.101 234 F HN -0.075 nan 8.300 nan 0.000 0.529 235 T N -1.990 112.701 114.554 0.229 0.000 2.759 235 T HA -0.262 4.087 4.350 -0.001 0.000 0.269 235 T C 1.758 176.537 174.700 0.131 0.000 1.042 235 T CA 2.069 64.263 62.100 0.156 0.000 1.140 235 T CB -0.207 68.713 68.868 0.087 0.000 0.864 235 T HN 0.475 nan 8.240 nan 0.000 0.455 236 E N -0.671 119.612 120.200 0.140 0.000 2.046 236 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 236 E C 1.944 178.628 176.600 0.141 0.000 0.982 236 E CA 1.008 57.472 56.400 0.107 0.000 0.800 236 E CB -0.409 29.349 29.700 0.097 0.000 0.756 236 E HN 0.750 nan 8.360 nan 0.000 0.449 237 W N 1.397 122.751 121.300 0.091 0.000 2.342 237 W HA -0.156 4.503 4.660 -0.001 0.000 0.297 237 W C 1.772 178.287 176.519 -0.005 0.000 1.213 237 W CA 1.702 59.095 57.345 0.079 0.000 1.251 237 W CB -0.140 29.461 29.460 0.234 0.000 1.136 237 W HN 0.081 nan 8.180 nan 0.000 0.526 238 I N -0.102 120.496 120.570 0.047 0.000 2.333 238 I HA -0.208 3.961 4.170 -0.001 0.000 0.246 238 I C 2.197 178.124 176.117 -0.316 0.000 1.106 238 I CA 1.580 62.745 61.300 -0.224 0.000 1.411 238 I CB -0.770 37.226 38.000 -0.006 0.000 1.082 238 I HN -0.127 nan 8.210 nan 0.000 0.420 239 E N 1.327 121.433 120.200 -0.156 0.000 2.219 239 E HA -0.274 4.075 4.350 -0.001 0.000 0.198 239 E C 2.025 178.493 176.600 -0.220 0.000 0.998 239 E CA 1.509 57.817 56.400 -0.153 0.000 0.818 239 E CB 0.043 29.705 29.700 -0.063 0.000 0.741 239 E HN 0.339 nan 8.360 nan 0.000 0.477 240 K N -1.550 118.683 120.400 -0.278 0.000 2.172 240 K HA 0.026 4.346 4.320 -0.001 0.000 0.203 240 K C 1.796 178.138 176.600 -0.430 0.000 1.040 240 K CA 1.136 57.249 56.287 -0.289 0.000 0.974 240 K CB 0.023 32.389 32.500 -0.222 0.000 0.857 240 K HN 0.017 nan 8.250 nan 0.000 0.464 241 T N 0.852 115.006 114.554 -0.668 0.000 2.918 241 T HA -0.103 4.246 4.350 -0.001 0.000 0.271 241 T C 1.560 175.730 174.700 -0.884 0.000 1.104 241 T CA 1.200 62.825 62.100 -0.792 0.000 1.114 241 T CB -0.011 68.115 68.868 -1.237 0.000 0.855 241 T HN 0.013 nan 8.240 nan 0.000 0.518 242 V N 0.269 119.656 119.914 -0.878 0.000 2.602 242 V HA 0.097 4.216 4.120 -0.001 0.000 0.235 242 V C 2.051 177.855 176.094 -0.483 0.000 1.087 242 V CA 0.441 62.088 62.300 -1.088 0.000 1.117 242 V CB -0.354 30.802 31.823 -1.111 0.000 0.820 242 V HN 0.234 nan 8.190 nan 0.000 0.490 243 Q N 0.063 119.651 119.800 -0.353 0.000 2.387 243 Q HA 0.388 4.728 4.340 -0.001 0.000 0.211 243 Q C 0.058 175.983 176.000 -0.125 0.000 0.952 243 Q CA 0.482 56.178 55.803 -0.178 0.000 0.957 243 Q CB 0.062 28.721 28.738 -0.133 0.000 1.002 243 Q HN 0.677 nan 8.270 nan 0.000 0.502 244 A N 0.000 122.729 122.820 -0.152 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 244 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 244 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486