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 3hcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.063 3.960 0.172 0.000 0.244 1 G C 0.000 174.769 174.900 -0.219 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 2 S N 0.240 115.725 115.700 -0.358 0.000 2.509 2 S HA 0.803 5.376 4.470 0.172 0.000 0.297 2 S C -0.862 173.418 174.600 -0.534 0.000 1.118 2 S CA -0.638 57.387 58.200 -0.291 0.000 1.074 2 S CB 1.013 64.130 63.200 -0.138 0.000 1.038 2 S HN 0.537 nan 8.310 nan 0.000 0.498 3 H N 0.466 119.548 119.070 0.020 0.000 2.946 3 H HA 0.674 5.332 4.556 0.171 0.000 0.365 3 H C -0.591 174.770 175.328 0.055 0.000 1.197 3 H CA -0.723 55.344 56.048 0.032 0.000 1.131 3 H CB 2.012 31.785 29.762 0.018 0.000 1.849 3 H HN 0.692 nan 8.280 nan 0.000 0.555 4 S N 0.921 116.743 115.700 0.202 0.000 2.569 4 S HA 0.638 5.212 4.470 0.172 0.000 0.280 4 S C -0.664 174.038 174.600 0.169 0.000 1.111 4 S CA -0.938 57.357 58.200 0.159 0.000 0.887 4 S CB 2.707 65.971 63.200 0.106 0.000 1.095 4 S HN 0.601 nan 8.310 nan 0.000 0.476 5 M N 2.336 122.031 119.600 0.159 0.000 2.326 5 M HA 0.622 5.206 4.480 0.172 0.000 0.306 5 M C -1.577 174.751 176.300 0.048 0.000 1.054 5 M CA -0.395 54.996 55.300 0.153 0.000 0.922 5 M CB 1.560 34.291 32.600 0.219 0.000 1.632 5 M HN 0.761 nan 8.290 nan 0.000 0.436 6 R N 3.561 124.004 120.500 -0.094 0.000 2.621 6 R HA 0.426 4.869 4.340 0.172 0.000 0.284 6 R C -2.108 173.792 176.300 -0.666 0.000 0.998 6 R CA -0.575 55.287 56.100 -0.397 0.000 0.895 6 R CB 1.811 31.757 30.300 -0.589 0.000 1.195 6 R HN 0.682 nan 8.270 nan 0.000 0.450 7 Y N 2.003 121.941 120.300 -0.603 0.000 2.335 7 Y HA 0.471 5.116 4.550 0.158 0.000 0.338 7 Y C -0.162 175.275 175.900 -0.773 0.000 0.977 7 Y CA -0.492 57.226 58.100 -0.636 0.000 1.114 7 Y CB 1.243 39.265 38.460 -0.730 0.000 1.182 7 Y HN 0.362 nan 8.280 nan 0.000 0.463 8 F N 2.019 121.846 119.950 -0.204 0.000 2.480 8 F HA 0.572 5.183 4.527 0.139 0.000 0.329 8 F C -0.478 175.114 175.800 -0.348 0.000 1.091 8 F CA -0.947 56.977 58.000 -0.126 0.000 0.972 8 F CB 1.452 40.430 39.000 -0.038 0.000 1.150 8 F HN 0.458 nan 8.300 nan 0.000 0.467 9 H N -0.549 118.629 119.070 0.179 0.000 2.771 9 H HA 0.616 5.267 4.556 0.157 0.000 0.361 9 H C -1.105 174.276 175.328 0.088 0.000 1.108 9 H CA -1.050 55.049 56.048 0.084 0.000 1.201 9 H CB 1.983 31.876 29.762 0.219 0.000 1.681 9 H HN 0.444 nan 8.280 nan 0.000 0.534 10 T N 2.098 116.711 114.554 0.098 0.000 2.949 10 T HA 0.441 4.895 4.350 0.172 0.000 0.300 10 T C -0.459 174.340 174.700 0.165 0.000 0.988 10 T CA -0.759 61.414 62.100 0.123 0.000 0.993 10 T CB 1.090 69.990 68.868 0.052 0.000 0.984 10 T HN 0.500 nan 8.240 nan 0.000 0.442 11 S N 2.134 117.990 115.700 0.261 0.000 2.475 11 S HA 0.704 5.277 4.470 0.172 0.000 0.298 11 S C -0.350 174.361 174.600 0.184 0.000 1.119 11 S CA -0.678 57.688 58.200 0.277 0.000 1.085 11 S CB 1.202 64.595 63.200 0.322 0.000 1.028 11 S HN 0.525 nan 8.310 nan 0.000 0.489 12 V N 3.422 123.426 119.914 0.150 0.000 2.443 12 V HA 0.443 4.666 4.120 0.172 0.000 0.293 12 V C 0.195 176.350 176.094 0.102 0.000 1.021 12 V CA -0.881 61.482 62.300 0.106 0.000 0.848 12 V CB 1.654 33.515 31.823 0.062 0.000 0.998 12 V HN 0.967 nan 8.190 nan 0.000 0.424 13 S N 4.933 120.698 115.700 0.109 0.000 2.592 13 S HA 0.667 5.240 4.470 0.172 0.000 0.271 13 S C 0.043 174.680 174.600 0.061 0.000 1.326 13 S CA -0.763 57.497 58.200 0.099 0.000 1.024 13 S CB 0.814 64.096 63.200 0.138 0.000 0.921 13 S HN 0.902 nan 8.310 nan 0.000 0.527 14 R N -0.365 120.166 120.500 0.052 0.000 2.818 14 R HA 0.361 4.804 4.340 0.172 0.000 0.258 14 R C -3.412 172.906 176.300 0.031 0.000 1.797 14 R CA -1.623 54.495 56.100 0.031 0.000 1.532 14 R CB -0.048 30.267 30.300 0.026 0.000 1.413 14 R HN 0.332 nan 8.270 nan 0.000 0.622 15 P HA -0.010 nan 4.420 nan 0.000 0.260 15 P C 0.962 178.276 177.300 0.023 0.000 1.172 15 P CA 1.739 64.860 63.100 0.034 0.000 0.760 15 P CB 0.796 32.520 31.700 0.039 0.000 0.773 16 G N 3.320 112.132 108.800 0.022 0.000 2.179 16 G HA2 -0.307 3.756 3.960 0.172 0.000 0.260 16 G HA3 -0.307 3.756 3.960 0.172 0.000 0.260 16 G C 0.512 175.421 174.900 0.014 0.000 0.977 16 G CA -0.219 44.890 45.100 0.016 0.000 0.641 16 G HN 0.593 nan 8.290 nan 0.000 0.533 17 R N -0.006 120.504 120.500 0.017 0.000 2.776 17 R HA 0.500 4.943 4.340 0.172 0.000 0.391 17 R C 1.125 177.436 176.300 0.020 0.000 1.116 17 R CA 0.244 56.353 56.100 0.015 0.000 1.056 17 R CB 0.537 30.844 30.300 0.012 0.000 1.369 17 R HN 1.436 nan 8.270 nan 0.000 0.590 18 G N 1.148 109.960 108.800 0.021 0.000 2.632 18 G HA2 -0.235 3.829 3.960 0.172 0.000 0.224 18 G HA3 -0.235 3.829 3.960 0.172 0.000 0.224 18 G C -0.551 174.368 174.900 0.032 0.000 1.341 18 G CA -0.741 44.373 45.100 0.024 0.000 0.880 18 G HN 0.198 nan 8.290 nan 0.000 0.566 19 E N 1.046 121.268 120.200 0.036 0.000 2.345 19 E HA 0.458 4.911 4.350 0.172 0.000 0.259 19 E C -1.960 174.677 176.600 0.062 0.000 1.117 19 E CA -1.376 55.051 56.400 0.046 0.000 0.913 19 E CB 0.150 29.875 29.700 0.042 0.000 1.057 19 E HN 0.281 nan 8.360 nan 0.000 0.432 20 P HA 0.025 nan 4.420 nan 0.000 0.267 20 P C -0.227 177.151 177.300 0.130 0.000 1.200 20 P CA 0.268 63.430 63.100 0.103 0.000 0.772 20 P CB 0.457 32.229 31.700 0.120 0.000 0.855 21 R N 2.595 123.172 120.500 0.127 0.000 2.340 21 R HA 0.392 4.836 4.340 0.172 0.000 0.300 21 R C -1.079 175.361 176.300 0.233 0.000 1.069 21 R CA -0.386 55.801 56.100 0.145 0.000 0.984 21 R CB 0.039 30.387 30.300 0.081 0.000 1.003 21 R HN 0.370 nan 8.270 nan 0.000 0.459 22 F N 6.190 126.206 119.950 0.109 0.000 2.467 22 F HA 0.535 5.104 4.527 0.070 0.000 0.336 22 F C -1.205 174.704 175.800 0.181 0.000 1.123 22 F CA -0.846 57.252 58.000 0.163 0.000 0.964 22 F CB 0.950 40.078 39.000 0.214 0.000 1.136 22 F HN 0.349 nan 8.300 nan 0.000 0.447 23 I N 5.229 125.485 120.570 -0.524 0.000 2.534 23 I HA 0.361 4.634 4.170 0.172 0.000 0.288 23 I C -0.690 175.071 176.117 -0.592 0.000 1.077 23 I CA -0.531 60.520 61.300 -0.414 0.000 1.051 23 I CB 2.385 40.285 38.000 -0.167 0.000 1.234 23 I HN 0.593 nan 8.210 nan 0.000 0.425 24 T N 6.010 120.294 114.554 -0.450 0.000 2.912 24 T HA 0.800 5.254 4.350 0.172 0.000 0.299 24 T C -1.189 173.439 174.700 -0.120 0.000 1.052 24 T CA -0.485 61.415 62.100 -0.333 0.000 0.996 24 T CB 1.488 70.124 68.868 -0.386 0.000 1.070 24 T HN 0.446 nan 8.240 nan 0.000 0.465 25 V N 1.249 121.127 119.914 -0.061 0.000 2.925 25 V HA 1.037 5.260 4.120 0.172 0.000 0.311 25 V C 0.089 176.194 176.094 0.018 0.000 1.104 25 V CA -0.791 61.501 62.300 -0.014 0.000 0.954 25 V CB 1.653 33.504 31.823 0.047 0.000 1.022 25 V HN 1.118 nan 8.190 nan 0.000 0.427 26 G N 1.245 109.915 108.800 -0.216 0.000 2.452 26 G HA2 0.715 4.778 3.960 0.172 0.000 0.324 26 G HA3 0.715 4.778 3.960 0.172 0.000 0.324 26 G C -1.970 172.792 174.900 -0.230 0.000 1.214 26 G CA -0.704 44.139 45.100 -0.427 0.000 0.947 26 G HN 0.706 nan 8.290 nan 0.000 0.478 27 Y N 0.222 120.608 120.300 0.145 0.000 2.477 27 Y HA 0.487 5.136 4.550 0.164 0.000 0.347 27 Y C -0.151 176.008 175.900 0.431 0.000 0.981 27 Y CA -0.775 57.572 58.100 0.412 0.000 1.033 27 Y CB 2.972 41.632 38.460 0.334 0.000 1.245 27 Y HN 0.365 nan 8.280 nan 0.000 0.455 28 V N 4.553 124.795 119.914 0.546 0.000 2.384 28 V HA 0.253 4.477 4.120 0.172 0.000 0.287 28 V C -0.198 176.118 176.094 0.370 0.000 1.020 28 V CA -0.777 61.705 62.300 0.303 0.000 0.850 28 V CB 0.807 32.665 31.823 0.059 0.000 0.987 28 V HN 0.969 nan 8.190 nan 0.000 0.436 29 D N 3.283 123.865 120.400 0.304 0.000 3.287 29 D HA -0.246 4.498 4.640 0.172 0.000 0.177 29 D C 0.543 177.059 176.300 0.360 0.000 1.205 29 D CA 1.647 55.810 54.000 0.272 0.000 1.054 29 D CB -0.198 40.778 40.800 0.292 0.000 0.550 29 D HN 0.693 nan 8.370 nan 0.000 0.595 30 D N 0.672 121.293 120.400 0.369 0.000 2.352 30 D HA 0.082 4.826 4.640 0.172 0.000 0.236 30 D C -0.176 176.577 176.300 0.755 0.000 1.148 30 D CA 0.563 54.855 54.000 0.487 0.000 0.844 30 D CB -0.136 40.828 40.800 0.273 0.000 0.933 30 D HN 0.064 nan 8.370 nan 0.000 0.507 31 T N 1.484 116.455 114.554 0.694 0.000 2.788 31 T HA 0.241 4.694 4.350 0.172 0.000 0.296 31 T C 0.107 174.993 174.700 0.311 0.000 1.009 31 T CA -0.683 61.727 62.100 0.517 0.000 0.949 31 T CB 1.648 70.813 68.868 0.496 0.000 0.946 31 T HN -0.016 nan 8.240 nan 0.000 0.453 32 L N 5.218 126.390 121.223 -0.084 0.000 2.513 32 L HA 0.291 4.734 4.340 0.172 0.000 0.272 32 L C 0.380 177.184 176.870 -0.110 0.000 1.187 32 L CA 0.541 55.065 54.840 -0.526 0.000 0.895 32 L CB -0.218 41.534 42.059 -0.512 0.000 1.147 32 L HN 0.738 nan 8.230 nan 0.000 0.483 33 F N 5.018 124.792 119.950 -0.293 0.000 2.819 33 F HA 0.507 5.140 4.527 0.177 0.000 0.325 33 F C -0.267 175.412 175.800 -0.200 0.000 1.041 33 F CA 0.042 57.847 58.000 -0.325 0.000 1.184 33 F CB -0.214 38.503 39.000 -0.471 0.000 1.019 33 F HN 0.226 nan 8.300 nan 0.000 0.590 34 V N 0.656 120.171 119.914 -0.664 0.000 3.049 34 V HA 0.918 5.142 4.120 0.172 0.000 0.309 34 V C -1.154 174.809 176.094 -0.219 0.000 1.148 34 V CA -1.109 60.986 62.300 -0.341 0.000 0.990 34 V CB 1.911 33.550 31.823 -0.306 0.000 1.039 34 V HN 0.590 nan 8.190 nan 0.000 0.430 35 R N 1.924 122.387 120.500 -0.062 0.000 2.680 35 R HA 0.859 5.302 4.340 0.172 0.000 0.269 35 R C -1.919 174.446 176.300 0.109 0.000 1.026 35 R CA -0.611 55.477 56.100 -0.021 0.000 0.889 35 R CB 1.606 31.862 30.300 -0.074 0.000 1.241 35 R HN 1.063 nan 8.270 nan 0.000 0.463 36 F N 1.490 121.404 119.950 -0.061 0.000 2.573 36 F HA 0.501 5.129 4.527 0.167 0.000 0.316 36 F C -1.693 174.079 175.800 -0.046 0.000 1.148 36 F CA -0.671 57.324 58.000 -0.008 0.000 0.940 36 F CB 2.345 41.390 39.000 0.076 0.000 1.214 36 F HN 0.733 nan 8.300 nan 0.000 0.448 37 D N 3.001 123.088 120.400 -0.521 0.000 2.549 37 D HA 0.193 4.936 4.640 0.172 0.000 0.251 37 D C 0.708 176.719 176.300 -0.481 0.000 1.153 37 D CA 0.050 53.850 54.000 -0.333 0.000 0.861 37 D CB 2.119 42.793 40.800 -0.209 0.000 1.207 37 D HN 0.556 nan 8.370 nan 0.000 0.543 38 S N 2.724 118.352 115.700 -0.121 0.000 2.400 38 S HA -0.201 4.373 4.470 0.172 0.000 0.232 38 S C 1.021 175.591 174.600 -0.050 0.000 1.025 38 S CA 1.003 59.216 58.200 0.022 0.000 0.993 38 S CB 0.023 63.414 63.200 0.318 0.000 0.808 38 S HN 0.409 nan 8.310 nan 0.000 0.478 39 D N 2.158 122.524 120.400 -0.056 0.000 2.355 39 D HA 0.405 5.148 4.640 0.172 0.000 0.218 39 D C 0.917 177.166 176.300 -0.084 0.000 1.004 39 D CA 0.639 54.611 54.000 -0.047 0.000 0.880 39 D CB -0.242 40.543 40.800 -0.026 0.000 0.911 39 D HN 0.635 nan 8.370 nan 0.000 0.528 40 A N 0.533 123.264 122.820 -0.149 0.000 2.492 40 A HA 0.380 4.803 4.320 0.172 0.000 0.236 40 A C 1.795 179.313 177.584 -0.110 0.000 1.078 40 A CA 0.411 52.359 52.037 -0.147 0.000 0.773 40 A CB 0.298 19.169 19.000 -0.215 0.000 1.023 40 A HN 0.161 nan 8.150 nan 0.000 0.504 41 A N 1.473 124.242 122.820 -0.086 0.000 1.870 41 A HA -0.056 4.368 4.320 0.172 0.000 0.219 41 A C 1.387 178.940 177.584 -0.053 0.000 1.224 41 A CA 2.444 54.445 52.037 -0.060 0.000 0.650 41 A CB -0.999 17.968 19.000 -0.054 0.000 0.836 41 A HN 2.082 nan 8.150 nan 0.000 0.454 42 S N -0.379 115.286 115.700 -0.059 0.000 2.664 42 S HA 0.542 5.115 4.470 0.172 0.000 0.262 42 S C -2.989 171.578 174.600 -0.056 0.000 1.229 42 S CA -1.485 56.692 58.200 -0.039 0.000 1.151 42 S CB 1.460 64.649 63.200 -0.018 0.000 1.054 42 S HN 0.284 nan 8.310 nan 0.000 0.483 43 P HA 0.196 nan 4.420 nan 0.000 0.261 43 P C -0.671 176.642 177.300 0.021 0.000 1.203 43 P CA 0.059 63.031 63.100 -0.214 0.000 0.767 43 P CB 0.255 31.781 31.700 -0.290 0.000 0.785 44 R N 1.997 122.496 120.500 -0.001 0.000 2.744 44 R HA 0.338 4.782 4.340 0.172 0.000 0.279 44 R C -0.022 176.463 176.300 0.308 0.000 0.977 44 R CA -1.024 55.196 56.100 0.200 0.000 0.906 44 R CB 1.653 31.994 30.300 0.069 0.000 1.197 44 R HN 0.514 nan 8.270 nan 0.000 0.463 45 E N 1.936 122.422 120.200 0.477 0.000 2.344 45 E HA 0.033 4.487 4.350 0.172 0.000 0.270 45 E C -0.791 175.933 176.600 0.206 0.000 1.021 45 E CA 0.286 56.938 56.400 0.420 0.000 0.887 45 E CB 0.706 30.664 29.700 0.431 0.000 0.997 45 E HN 0.314 nan 8.360 nan 0.000 0.429 46 E N 5.077 125.311 120.200 0.057 0.000 2.212 46 E HA 0.340 4.793 4.350 0.172 0.000 0.268 46 E C -2.351 174.140 176.600 -0.181 0.000 0.902 46 E CA -2.313 53.962 56.400 -0.209 0.000 0.779 46 E CB 1.808 31.405 29.700 -0.171 0.000 1.172 46 E HN 0.432 nan 8.360 nan 0.000 0.409 47 P HA 0.089 nan 4.420 nan 0.000 0.271 47 P C -0.183 177.025 177.300 -0.153 0.000 1.216 47 P CA -0.200 62.815 63.100 -0.142 0.000 0.776 47 P CB 0.987 32.556 31.700 -0.219 0.000 0.881 48 R N 0.738 121.148 120.500 -0.150 0.000 2.531 48 R HA 0.463 4.907 4.340 0.172 0.000 0.316 48 R C 0.116 176.298 176.300 -0.196 0.000 0.955 48 R CA -0.234 55.767 56.100 -0.165 0.000 1.120 48 R CB 0.750 30.951 30.300 -0.164 0.000 1.361 48 R HN 0.571 nan 8.270 nan 0.000 0.534 49 A N 1.191 123.827 122.820 -0.308 0.000 2.475 49 A HA 0.613 5.036 4.320 0.172 0.000 0.301 49 A C -2.143 175.143 177.584 -0.497 0.000 1.059 49 A CA -1.223 50.532 52.037 -0.470 0.000 0.710 49 A CB 1.925 20.409 19.000 -0.861 0.000 1.288 49 A HN -0.178 nan 8.150 nan 0.000 0.408 50 P HA -0.090 nan 4.420 nan 0.000 0.221 50 P C 1.220 178.473 177.300 -0.078 0.000 1.150 50 P CA 1.131 64.147 63.100 -0.140 0.000 0.800 50 P CB -0.107 31.582 31.700 -0.018 0.000 0.787 51 W N -0.556 120.756 121.300 0.021 0.000 2.595 51 W HA 0.084 4.845 4.660 0.169 0.000 0.257 51 W C 1.251 177.784 176.519 0.024 0.000 1.267 51 W CA -0.202 57.151 57.345 0.014 0.000 1.300 51 W CB -1.302 28.151 29.460 -0.012 0.000 1.120 51 W HN -0.133 nan 8.180 nan 0.000 0.618 52 I N 1.596 122.024 120.570 -0.237 0.000 3.427 52 I HA -0.043 4.230 4.170 0.172 0.000 0.288 52 I C 2.154 178.350 176.117 0.131 0.000 1.249 52 I CA 0.894 62.134 61.300 -0.100 0.000 1.421 52 I CB -0.234 37.605 38.000 -0.269 0.000 1.086 52 I HN -0.141 nan 8.210 nan 0.000 0.448 53 E N 0.301 120.568 120.200 0.111 0.000 2.333 53 E HA -0.269 4.184 4.350 0.172 0.000 0.198 53 E C 1.734 178.459 176.600 0.207 0.000 1.007 53 E CA 1.091 57.597 56.400 0.177 0.000 0.845 53 E CB -0.127 29.595 29.700 0.037 0.000 0.766 53 E HN 0.711 nan 8.360 nan 0.000 0.507 54 Q N 0.879 120.772 119.800 0.155 0.000 2.432 54 Q HA 0.006 4.449 4.340 0.172 0.000 0.205 54 Q C 0.171 176.247 176.000 0.127 0.000 0.945 54 Q CA 0.347 56.230 55.803 0.133 0.000 0.924 54 Q CB 0.106 28.910 28.738 0.111 0.000 1.016 54 Q HN 0.021 nan 8.270 nan 0.000 0.503 55 E N 2.035 122.278 120.200 0.072 0.000 2.414 55 E HA 0.148 4.601 4.350 0.172 0.000 0.263 55 E C 0.306 176.980 176.600 0.123 0.000 1.000 55 E CA 0.530 56.879 56.400 -0.085 0.000 0.914 55 E CB 0.719 29.934 29.700 -0.809 0.000 0.948 55 E HN 0.371 nan 8.360 nan 0.000 0.444 56 G N 3.042 111.929 108.800 0.145 0.000 2.653 56 G HA2 0.130 4.193 3.960 0.172 0.000 0.265 56 G HA3 0.130 4.193 3.960 0.172 0.000 0.265 56 G C -1.551 173.546 174.900 0.327 0.000 1.237 56 G CA -0.936 44.301 45.100 0.227 0.000 0.946 56 G HN 0.290 nan 8.290 nan 0.000 0.522 57 P HA -0.130 nan 4.420 nan 0.000 0.216 57 P C 1.846 179.309 177.300 0.273 0.000 1.150 57 P CA 1.557 64.848 63.100 0.319 0.000 0.843 57 P CB 0.177 31.996 31.700 0.198 0.000 0.787 58 E N -0.525 119.795 120.200 0.199 0.000 2.106 58 E HA -0.235 4.219 4.350 0.172 0.000 0.192 58 E C 2.075 178.743 176.600 0.113 0.000 0.984 58 E CA 1.319 57.805 56.400 0.143 0.000 0.806 58 E CB -1.611 28.162 29.700 0.122 0.000 0.750 58 E HN 0.325 nan 8.360 nan 0.000 0.458 59 Y N 0.471 120.751 120.300 -0.033 0.000 2.128 59 Y HA -0.231 4.423 4.550 0.174 0.000 0.284 59 Y C 1.993 177.745 175.900 -0.245 0.000 1.154 59 Y CA 2.434 60.405 58.100 -0.215 0.000 1.149 59 Y CB -0.497 37.731 38.460 -0.386 0.000 0.976 59 Y HN -0.005 nan 8.280 nan 0.000 0.505 60 W N 0.566 122.039 121.300 0.289 0.000 2.436 60 W HA -0.119 4.642 4.660 0.167 0.000 0.284 60 W C 2.132 178.691 176.519 0.067 0.000 1.225 60 W CA 0.743 58.201 57.345 0.188 0.000 1.271 60 W CB -0.270 29.305 29.460 0.192 0.000 1.114 60 W HN 0.048 nan 8.180 nan 0.000 0.559 61 D N -0.034 120.514 120.400 0.246 0.000 2.097 61 D HA -0.168 4.575 4.640 0.172 0.000 0.195 61 D C 2.028 178.350 176.300 0.038 0.000 0.989 61 D CA 1.283 55.363 54.000 0.134 0.000 0.827 61 D CB -0.519 40.346 40.800 0.108 0.000 0.966 61 D HN 0.143 nan 8.370 nan 0.000 0.456 62 R N 0.802 121.279 120.500 -0.038 0.000 2.062 62 R HA -0.123 4.321 4.340 0.172 0.000 0.231 62 R C 1.978 178.171 176.300 -0.178 0.000 1.136 62 R CA 1.113 57.139 56.100 -0.123 0.000 0.948 62 R CB 0.095 30.286 30.300 -0.183 0.000 0.845 62 R HN 0.031 nan 8.270 nan 0.000 0.430 63 E N -0.059 119.988 120.200 -0.256 0.000 2.070 63 E HA -0.180 4.274 4.350 0.172 0.000 0.197 63 E C 1.969 178.504 176.600 -0.109 0.000 1.004 63 E CA 2.020 58.278 56.400 -0.238 0.000 0.805 63 E CB -0.415 29.132 29.700 -0.255 0.000 0.744 63 E HN 0.412 nan 8.360 nan 0.000 0.451 64 T N 1.582 116.146 114.554 0.016 0.000 2.746 64 T HA -0.159 4.294 4.350 0.172 0.000 0.267 64 T C 1.930 176.590 174.700 -0.067 0.000 1.039 64 T CA 1.126 63.257 62.100 0.052 0.000 1.142 64 T CB -0.102 68.882 68.868 0.192 0.000 0.866 64 T HN 0.192 nan 8.240 nan 0.000 0.444 65 Q N 0.046 119.811 119.800 -0.058 0.000 2.079 65 Q HA -0.011 4.433 4.340 0.172 0.000 0.200 65 Q C 2.449 178.363 176.000 -0.143 0.000 0.974 65 Q CA 1.106 56.862 55.803 -0.079 0.000 0.840 65 Q CB -0.289 28.415 28.738 -0.058 0.000 0.898 65 Q HN 0.540 nan 8.270 nan 0.000 0.430 66 I N 0.014 120.484 120.570 -0.167 0.000 2.208 66 I HA -0.362 3.912 4.170 0.172 0.000 0.245 66 I C 2.469 178.449 176.117 -0.229 0.000 1.097 66 I CA 0.835 62.022 61.300 -0.188 0.000 1.363 66 I CB -0.360 37.521 38.000 -0.198 0.000 1.051 66 I HN 0.296 nan 8.210 nan 0.000 0.413 67 C N 0.749 119.853 119.300 -0.327 0.000 2.429 67 C HA -0.149 4.414 4.460 0.172 0.000 0.277 67 C C 2.768 177.381 174.990 -0.629 0.000 1.262 67 C CA 0.809 59.506 59.018 -0.535 0.000 1.733 67 C CB -0.943 26.081 27.740 -1.192 0.000 2.010 67 C HN 0.428 nan 8.230 nan 0.000 0.483 68 K N 1.068 121.183 120.400 -0.475 0.000 2.057 68 K HA -0.107 4.316 4.320 0.172 0.000 0.207 68 K C 2.296 178.761 176.600 -0.225 0.000 1.049 68 K CA 1.565 57.713 56.287 -0.232 0.000 0.931 68 K CB -0.346 32.117 32.500 -0.063 0.000 0.714 68 K HN 0.478 nan 8.250 nan 0.000 0.440 69 A N 1.824 124.520 122.820 -0.206 0.000 1.908 69 A HA -0.239 4.184 4.320 0.172 0.000 0.218 69 A C 2.064 179.513 177.584 -0.226 0.000 1.181 69 A CA 1.931 53.862 52.037 -0.176 0.000 0.627 69 A CB -0.367 18.546 19.000 -0.145 0.000 0.818 69 A HN 0.132 nan 8.150 nan 0.000 0.445 70 K N 0.214 120.440 120.400 -0.290 0.000 2.057 70 K HA 0.030 4.454 4.320 0.172 0.000 0.207 70 K C 2.004 178.250 176.600 -0.589 0.000 1.049 70 K CA 1.675 57.768 56.287 -0.324 0.000 0.931 70 K CB -0.662 31.736 32.500 -0.170 0.000 0.714 70 K HN 0.311 nan 8.250 nan 0.000 0.440 71 A N 1.235 123.458 122.820 -0.994 0.000 1.917 71 A HA -0.286 4.138 4.320 0.172 0.000 0.219 71 A C 2.122 179.483 177.584 -0.372 0.000 1.182 71 A CA 2.183 53.623 52.037 -0.996 0.000 0.633 71 A CB -0.790 17.819 19.000 -0.651 0.000 0.819 71 A HN 0.690 nan 8.150 nan 0.000 0.448 72 Q N -1.702 117.948 119.800 -0.250 0.000 2.187 72 Q HA -0.072 4.371 4.340 0.172 0.000 0.199 72 Q C 1.780 177.714 176.000 -0.109 0.000 0.957 72 Q CA 1.613 57.337 55.803 -0.131 0.000 0.857 72 Q CB -0.865 27.818 28.738 -0.092 0.000 0.929 72 Q HN 0.435 nan 8.270 nan 0.000 0.453 73 T N 1.684 116.162 114.554 -0.127 0.000 2.746 73 T HA -0.157 4.297 4.350 0.172 0.000 0.267 73 T C 1.065 175.731 174.700 -0.057 0.000 1.039 73 T CA 1.585 63.638 62.100 -0.079 0.000 1.142 73 T CB -0.386 68.441 68.868 -0.068 0.000 0.866 73 T HN 0.321 nan 8.240 nan 0.000 0.444 74 D N 0.747 121.103 120.400 -0.072 0.000 2.123 74 D HA -0.050 4.694 4.640 0.172 0.000 0.196 74 D C 2.412 178.710 176.300 -0.003 0.000 0.992 74 D CA 0.859 54.857 54.000 -0.003 0.000 0.833 74 D CB -0.157 40.669 40.800 0.044 0.000 0.954 74 D HN 0.315 nan 8.370 nan 0.000 0.455 75 R N 0.287 120.772 120.500 -0.025 0.000 2.083 75 R HA -0.158 4.285 4.340 0.172 0.000 0.237 75 R C 2.249 178.529 176.300 -0.032 0.000 1.137 75 R CA 1.350 57.444 56.100 -0.011 0.000 0.951 75 R CB -0.301 29.989 30.300 -0.016 0.000 0.851 75 R HN 0.325 nan 8.270 nan 0.000 0.434 76 E N 0.723 120.894 120.200 -0.049 0.000 2.077 76 E HA -0.192 4.261 4.350 0.172 0.000 0.193 76 E C 1.306 177.843 176.600 -0.106 0.000 0.989 76 E CA 1.517 57.877 56.400 -0.067 0.000 0.800 76 E CB 0.096 29.760 29.700 -0.060 0.000 0.746 76 E HN 0.207 nan 8.360 nan 0.000 0.452 77 D N 0.452 120.790 120.400 -0.103 0.000 2.144 77 D HA -0.144 4.599 4.640 0.172 0.000 0.200 77 D C 2.106 178.265 176.300 -0.234 0.000 0.978 77 D CA 0.692 54.590 54.000 -0.171 0.000 0.833 77 D CB -0.198 40.539 40.800 -0.105 0.000 0.961 77 D HN 0.259 nan 8.370 nan 0.000 0.470 78 L N 0.482 121.629 121.223 -0.128 0.000 2.042 78 L HA -0.183 4.260 4.340 0.172 0.000 0.210 78 L C 2.611 179.394 176.870 -0.145 0.000 1.076 78 L CA 1.273 56.053 54.840 -0.099 0.000 0.749 78 L CB -0.184 41.894 42.059 0.031 0.000 0.893 78 L HN -0.027 nan 8.230 nan 0.000 0.432 79 R N -1.033 119.391 120.500 -0.126 0.000 2.075 79 R HA -0.112 4.331 4.340 0.172 0.000 0.232 79 R C 2.257 178.430 176.300 -0.212 0.000 1.126 79 R CA 1.764 57.789 56.100 -0.125 0.000 0.963 79 R CB -0.621 29.628 30.300 -0.085 0.000 0.858 79 R HN 0.336 nan 8.270 nan 0.000 0.435 80 T N 1.829 116.198 114.554 -0.309 0.000 2.684 80 T HA -0.111 4.342 4.350 0.172 0.000 0.267 80 T C 1.898 176.154 174.700 -0.741 0.000 1.036 80 T CA 1.146 62.929 62.100 -0.528 0.000 1.148 80 T CB -0.175 68.334 68.868 -0.599 0.000 0.863 80 T HN 0.125 nan 8.240 nan 0.000 0.436 81 L N 0.427 121.255 121.223 -0.660 0.000 2.083 81 L HA -0.048 4.395 4.340 0.172 0.000 0.209 81 L C 2.478 179.192 176.870 -0.261 0.000 1.083 81 L CA 0.948 55.410 54.840 -0.630 0.000 0.752 81 L CB -0.672 40.733 42.059 -1.091 0.000 0.899 81 L HN 0.254 nan 8.230 nan 0.000 0.433 82 L N -0.636 120.458 121.223 -0.215 0.000 2.013 82 L HA -0.269 4.174 4.340 0.172 0.000 0.212 82 L C 2.913 179.769 176.870 -0.022 0.000 1.073 82 L CA 1.465 56.255 54.840 -0.083 0.000 0.753 82 L CB -0.557 41.459 42.059 -0.072 0.000 0.890 82 L HN 0.252 nan 8.230 nan 0.000 0.432 83 R N -1.092 119.362 120.500 -0.078 0.000 2.070 83 R HA -0.184 4.260 4.340 0.172 0.000 0.233 83 R C 2.354 178.703 176.300 0.082 0.000 1.137 83 R CA 1.524 57.619 56.100 -0.008 0.000 0.945 83 R CB -0.493 29.791 30.300 -0.027 0.000 0.845 83 R HN 0.251 nan 8.270 nan 0.000 0.430 84 Y N -0.668 119.534 120.300 -0.163 0.000 2.256 84 Y HA -0.192 4.462 4.550 0.175 0.000 0.288 84 Y C 1.401 177.056 175.900 -0.409 0.000 1.155 84 Y CA 0.751 58.663 58.100 -0.314 0.000 1.203 84 Y CB -0.461 37.730 38.460 -0.449 0.000 0.980 84 Y HN 0.137 nan 8.280 nan 0.000 0.530 85 Y N -0.195 120.182 120.300 0.128 0.000 2.555 85 Y HA 0.191 4.840 4.550 0.165 0.000 0.259 85 Y C 0.327 176.270 175.900 0.072 0.000 1.179 85 Y CA -0.763 57.402 58.100 0.108 0.000 1.230 85 Y CB -0.384 38.168 38.460 0.153 0.000 1.146 85 Y HN 0.048 nan 8.280 nan 0.000 0.526 86 N N 1.342 120.128 118.700 0.145 0.000 2.725 86 N HA -0.235 4.609 4.740 0.172 0.000 0.251 86 N C -0.670 174.904 175.510 0.107 0.000 1.031 86 N CA 0.768 53.877 53.050 0.098 0.000 0.720 86 N CB -1.272 37.262 38.487 0.078 0.000 0.930 86 N HN 0.557 nan 8.380 nan 0.000 0.543 87 Q N 0.059 119.924 119.800 0.109 0.000 2.222 87 Q HA 0.449 4.893 4.340 0.172 0.000 0.252 87 Q C 0.649 176.697 176.000 0.080 0.000 0.926 87 Q CA -0.603 55.261 55.803 0.102 0.000 0.899 87 Q CB 1.340 30.127 28.738 0.082 0.000 1.250 87 Q HN 0.405 nan 8.270 nan 0.000 0.441 88 S N 0.842 116.599 115.700 0.096 0.000 2.608 88 S HA 0.047 4.620 4.470 0.172 0.000 0.261 88 S C 0.441 175.100 174.600 0.098 0.000 1.314 88 S CA -0.336 57.913 58.200 0.081 0.000 0.992 88 S CB 0.675 63.919 63.200 0.073 0.000 0.935 88 S HN 0.692 nan 8.310 nan 0.000 0.564 89 E N 0.195 120.440 120.200 0.075 0.000 2.476 89 E HA 0.172 4.626 4.350 0.172 0.000 0.191 89 E C 1.659 178.310 176.600 0.084 0.000 1.064 89 E CA 0.257 56.704 56.400 0.079 0.000 0.866 89 E CB -0.134 29.596 29.700 0.050 0.000 0.952 89 E HN 0.739 nan 8.360 nan 0.000 0.492 90 A N 1.015 123.885 122.820 0.083 0.000 1.970 90 A HA 0.116 4.539 4.320 0.172 0.000 0.216 90 A C 1.410 179.020 177.584 0.043 0.000 1.170 90 A CA 0.880 52.951 52.037 0.056 0.000 0.645 90 A CB -0.044 18.981 19.000 0.042 0.000 0.816 90 A HN 0.235 nan 8.150 nan 0.000 0.447 91 G N -0.867 107.971 108.800 0.064 0.000 2.437 91 G HA2 0.431 4.494 3.960 0.172 0.000 0.319 91 G HA3 0.431 4.494 3.960 0.172 0.000 0.319 91 G C -0.205 174.616 174.900 -0.131 0.000 1.158 91 G CA 0.244 45.304 45.100 -0.067 0.000 0.899 91 G HN 0.236 nan 8.290 nan 0.000 0.502 92 S N -0.070 115.492 115.700 -0.230 0.000 2.523 92 S HA 0.413 4.986 4.470 0.172 0.000 0.275 92 S C -0.355 173.988 174.600 -0.428 0.000 1.281 92 S CA -0.633 57.456 58.200 -0.186 0.000 1.050 92 S CB 0.038 63.172 63.200 -0.111 0.000 0.937 92 S HN 0.541 nan 8.310 nan 0.000 0.492 93 H N 2.116 121.191 119.070 0.009 0.000 2.797 93 H HA 0.432 5.087 4.556 0.165 0.000 0.372 93 H C -0.605 174.735 175.328 0.019 0.000 1.168 93 H CA -0.612 55.423 56.048 -0.023 0.000 1.163 93 H CB 1.952 31.758 29.762 0.073 0.000 1.778 93 H HN 0.511 nan 8.280 nan 0.000 0.551 94 T N 2.672 117.273 114.554 0.079 0.000 2.792 94 T HA 0.314 4.767 4.350 0.172 0.000 0.280 94 T C -0.511 174.307 174.700 0.196 0.000 0.990 94 T CA -0.646 61.511 62.100 0.096 0.000 0.960 94 T CB 1.177 70.056 68.868 0.019 0.000 0.939 94 T HN 0.177 nan 8.240 nan 0.000 0.439 95 L N 3.724 125.085 121.223 0.230 0.000 2.349 95 L HA 0.567 5.010 4.340 0.172 0.000 0.278 95 L C -0.806 176.197 176.870 0.222 0.000 0.996 95 L CA -0.190 54.805 54.840 0.258 0.000 0.825 95 L CB 1.596 43.794 42.059 0.232 0.000 1.243 95 L HN 0.623 nan 8.230 nan 0.000 0.412 96 Q N 4.248 124.174 119.800 0.210 0.000 2.377 96 Q HA 0.541 4.984 4.340 0.172 0.000 0.271 96 Q C -1.185 174.879 176.000 0.107 0.000 1.077 96 Q CA -0.689 55.222 55.803 0.180 0.000 0.820 96 Q CB 2.629 31.462 28.738 0.158 0.000 1.347 96 Q HN 0.710 nan 8.270 nan 0.000 0.444 97 N N 2.321 121.064 118.700 0.073 0.000 2.324 97 N HA 0.404 5.248 4.740 0.172 0.000 0.285 97 N C -1.763 173.809 175.510 0.105 0.000 1.076 97 N CA -0.376 52.566 53.050 -0.180 0.000 0.864 97 N CB 1.772 39.932 38.487 -0.545 0.000 1.632 97 N HN 0.479 nan 8.380 nan 0.000 0.478 98 M N 3.785 123.402 119.600 0.029 0.000 2.464 98 M HA 0.406 4.989 4.480 0.172 0.000 0.308 98 M C -1.918 174.439 176.300 0.095 0.000 1.127 98 M CA -0.438 54.881 55.300 0.033 0.000 0.913 98 M CB 1.427 34.049 32.600 0.036 0.000 1.689 98 M HN 0.675 nan 8.290 nan 0.000 0.445 99 Y N 1.358 121.710 120.300 0.087 0.000 2.625 99 Y HA 0.920 5.552 4.550 0.137 0.000 0.338 99 Y C -0.534 175.520 175.900 0.258 0.000 1.123 99 Y CA -0.337 57.899 58.100 0.228 0.000 1.046 99 Y CB 1.202 39.861 38.460 0.332 0.000 1.299 99 Y HN 0.955 nan 8.280 nan 0.000 0.464 100 G N -0.531 108.608 108.800 0.566 0.000 2.333 100 G HA2 0.464 4.527 3.960 0.172 0.000 0.288 100 G HA3 0.464 4.527 3.960 0.172 0.000 0.288 100 G C -1.648 173.531 174.900 0.466 0.000 1.286 100 G CA -0.412 44.962 45.100 0.456 0.000 0.865 100 G HN 1.710 nan 8.290 nan 0.000 0.506 101 c N -1.125 117.687 118.600 0.354 0.000 3.086 101 c HA 0.856 5.530 4.570 0.172 0.000 0.311 101 c C -1.548 172.702 174.090 0.266 0.000 1.260 101 c CA -1.222 55.291 56.329 0.307 0.000 1.426 101 c CB 1.627 44.247 42.510 0.183 0.000 1.826 101 c HN 0.721 nan 8.230 nan 0.000 0.474 102 D N 1.374 121.926 120.400 0.253 0.000 2.278 102 D HA 0.636 5.379 4.640 0.172 0.000 0.245 102 D C -0.125 176.246 176.300 0.119 0.000 1.052 102 D CA -0.034 54.084 54.000 0.195 0.000 0.834 102 D CB 2.103 43.040 40.800 0.229 0.000 1.194 102 D HN 0.947 nan 8.370 nan 0.000 0.481 103 V N -0.668 119.309 119.914 0.105 0.000 2.769 103 V HA 0.967 5.191 4.120 0.172 0.000 0.312 103 V C 0.568 176.698 176.094 0.060 0.000 1.061 103 V CA -0.750 61.595 62.300 0.074 0.000 0.931 103 V CB 1.587 33.454 31.823 0.073 0.000 1.010 103 V HN 0.459 nan 8.190 nan 0.000 0.433 104 G N 1.988 110.810 108.800 0.036 0.000 2.563 104 G HA2 0.534 4.598 3.960 0.172 0.000 0.283 104 G HA3 0.534 4.598 3.960 0.172 0.000 0.283 104 G C -1.287 173.632 174.900 0.031 0.000 1.309 104 G CA -0.862 44.248 45.100 0.017 0.000 1.022 104 G HN 0.663 nan 8.290 nan 0.000 0.501 105 P HA -0.121 nan 4.420 nan 0.000 0.218 105 P C 0.642 177.960 177.300 0.030 0.000 1.146 105 P CA 1.668 64.784 63.100 0.027 0.000 0.813 105 P CB 0.030 31.732 31.700 0.004 0.000 0.778 106 D N -1.674 118.735 120.400 0.016 0.000 2.347 106 D HA 0.140 4.884 4.640 0.172 0.000 0.213 106 D C 1.478 177.780 176.300 0.003 0.000 0.985 106 D CA 0.806 54.809 54.000 0.006 0.000 0.879 106 D CB -0.933 39.866 40.800 -0.002 0.000 0.919 106 D HN 0.252 nan 8.370 nan 0.000 0.526 107 G N 0.157 108.966 108.800 0.016 0.000 2.132 107 G HA2 -0.294 3.770 3.960 0.172 0.000 0.234 107 G HA3 -0.294 3.770 3.960 0.172 0.000 0.234 107 G C 0.013 174.912 174.900 -0.001 0.000 0.989 107 G CA -0.311 44.794 45.100 0.007 0.000 0.676 107 G HN 0.380 nan 8.290 nan 0.000 0.522 108 R N -0.527 119.975 120.500 0.003 0.000 2.404 108 R HA 0.569 5.012 4.340 0.172 0.000 0.291 108 R C 0.431 176.734 176.300 0.005 0.000 1.025 108 R CA -0.982 55.116 56.100 -0.003 0.000 0.991 108 R CB 1.385 31.681 30.300 -0.007 0.000 1.053 108 R HN 0.253 nan 8.270 nan 0.000 0.479 109 L N 3.153 124.376 121.223 0.000 0.000 2.601 109 L HA -0.076 4.367 4.340 0.172 0.000 0.277 109 L C 0.489 177.360 176.870 0.001 0.000 1.219 109 L CA 0.858 55.701 54.840 0.005 0.000 0.915 109 L CB 0.250 42.305 42.059 -0.007 0.000 1.160 109 L HN 0.696 nan 8.230 nan 0.000 0.494 110 L N 4.027 125.258 121.223 0.014 0.000 2.286 110 L HA 0.298 4.741 4.340 0.172 0.000 0.203 110 L C 0.816 177.670 176.870 -0.026 0.000 1.068 110 L CA 0.100 54.942 54.840 0.004 0.000 0.811 110 L CB -0.014 42.061 42.059 0.026 0.000 0.989 110 L HN 0.597 nan 8.230 nan 0.000 0.467 111 R N -0.362 120.116 120.500 -0.036 0.000 2.579 111 R HA 0.408 4.851 4.340 0.172 0.000 0.260 111 R C -1.246 174.937 176.300 -0.195 0.000 1.103 111 R CA -0.194 55.802 56.100 -0.173 0.000 0.942 111 R CB 1.974 32.122 30.300 -0.252 0.000 1.251 111 R HN 0.062 nan 8.270 nan 0.000 0.450 112 G N 2.206 110.855 108.800 -0.253 0.000 2.417 112 G HA2 0.655 4.719 3.960 0.172 0.000 0.334 112 G HA3 0.655 4.719 3.960 0.172 0.000 0.334 112 G C -1.474 173.274 174.900 -0.254 0.000 1.150 112 G CA -0.176 44.863 45.100 -0.102 0.000 0.923 112 G HN 0.379 nan 8.290 nan 0.000 0.485 113 Y N 0.021 120.432 120.300 0.185 0.000 2.512 113 Y HA 0.582 5.234 4.550 0.169 0.000 0.348 113 Y C -0.153 175.953 175.900 0.344 0.000 0.990 113 Y CA -0.932 57.295 58.100 0.213 0.000 1.033 113 Y CB 2.816 41.380 38.460 0.173 0.000 1.259 113 Y HN 0.644 nan 8.280 nan 0.000 0.461 114 H N 3.267 122.563 119.070 0.377 0.000 3.235 114 H HA 0.264 4.947 4.556 0.212 0.000 0.324 114 H C -1.972 173.617 175.328 0.436 0.000 1.059 114 H CA -0.561 55.721 56.048 0.390 0.000 1.497 114 H CB 1.543 31.494 29.762 0.314 0.000 1.986 114 H HN 0.940 nan 8.280 nan 0.000 0.444 115 Q N 4.010 123.894 119.800 0.141 0.000 2.435 115 Q HA 0.394 4.838 4.340 0.172 0.000 0.282 115 Q C -1.702 174.383 176.000 0.141 0.000 1.020 115 Q CA -1.074 54.907 55.803 0.297 0.000 0.820 115 Q CB 2.720 31.646 28.738 0.314 0.000 1.436 115 Q HN 0.573 nan 8.270 nan 0.000 0.395 116 H N -0.292 118.949 119.070 0.285 0.000 2.622 116 H HA 0.863 5.568 4.556 0.248 0.000 0.363 116 H C -1.241 174.276 175.328 0.314 0.000 1.151 116 H CA -0.139 56.082 56.048 0.289 0.000 1.184 116 H CB 2.350 32.331 29.762 0.365 0.000 1.643 116 H HN 0.851 nan 8.280 nan 0.000 0.531 117 A N 1.987 125.028 122.820 0.368 0.000 2.475 117 A HA 0.540 4.963 4.320 0.172 0.000 0.301 117 A C -2.038 175.736 177.584 0.316 0.000 1.059 117 A CA -0.624 51.608 52.037 0.325 0.000 0.710 117 A CB 1.154 20.286 19.000 0.219 0.000 1.288 117 A HN 0.575 nan 8.150 nan 0.000 0.408 118 Y N 1.325 121.702 120.300 0.128 0.000 2.350 118 Y HA 0.447 5.085 4.550 0.146 0.000 0.338 118 Y C -0.221 175.692 175.900 0.021 0.000 0.961 118 Y CA -1.016 57.100 58.100 0.027 0.000 1.100 118 Y CB 1.183 39.602 38.460 -0.069 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.545 124.730 120.400 -0.359 0.000 2.708 119 D HA -0.185 4.558 4.640 0.172 0.000 0.236 119 D C 1.191 177.408 176.300 -0.138 0.000 1.146 119 D CA 1.995 55.791 54.000 -0.339 0.000 0.662 119 D CB -1.132 39.334 40.800 -0.557 0.000 1.059 119 D HN 1.260 nan 8.370 nan 0.000 0.428 120 G N -0.532 108.246 108.800 -0.038 0.000 2.179 120 G HA2 -0.348 3.716 3.960 0.172 0.000 0.260 120 G HA3 -0.348 3.716 3.960 0.172 0.000 0.260 120 G C 0.229 175.152 174.900 0.038 0.000 0.977 120 G CA 0.883 45.985 45.100 0.003 0.000 0.641 120 G HN 0.728 nan 8.290 nan 0.000 0.533 121 K N 0.376 120.813 120.400 0.062 0.000 2.328 121 K HA 0.610 5.033 4.320 0.172 0.000 0.246 121 K C -1.136 175.572 176.600 0.181 0.000 0.955 121 K CA -1.097 55.250 56.287 0.100 0.000 0.817 121 K CB 1.883 34.427 32.500 0.073 0.000 1.208 121 K HN -0.086 nan 8.250 nan 0.000 0.432 122 D N 1.601 122.107 120.400 0.177 0.000 2.583 122 D HA -0.102 4.642 4.640 0.172 0.000 0.232 122 D C -0.116 176.360 176.300 0.293 0.000 1.128 122 D CA 0.619 54.754 54.000 0.224 0.000 0.859 122 D CB 0.288 41.192 40.800 0.173 0.000 1.169 122 D HN 0.581 nan 8.370 nan 0.000 0.481 123 Y N 2.951 123.379 120.300 0.213 0.000 2.687 123 Y HA 0.373 5.035 4.550 0.186 0.000 0.246 123 Y C 0.243 176.244 175.900 0.167 0.000 1.061 123 Y CA 0.098 58.324 58.100 0.209 0.000 1.400 123 Y CB 0.557 39.158 38.460 0.235 0.000 1.325 123 Y HN 0.419 nan 8.280 nan 0.000 0.498 124 I N 0.745 121.450 120.570 0.226 0.000 2.802 124 I HA 0.674 4.948 4.170 0.172 0.000 0.298 124 I C -1.774 174.625 176.117 0.470 0.000 1.176 124 I CA -1.064 60.340 61.300 0.174 0.000 1.025 124 I CB 2.076 40.028 38.000 -0.079 0.000 1.243 124 I HN 0.221 nan 8.210 nan 0.000 0.424 125 A N 6.203 129.335 122.820 0.520 0.000 2.422 125 A HA 0.651 5.074 4.320 0.172 0.000 0.302 125 A C -1.639 176.305 177.584 0.600 0.000 1.041 125 A CA -0.531 51.839 52.037 0.555 0.000 0.708 125 A CB 1.610 20.821 19.000 0.351 0.000 1.257 125 A HN 0.639 nan 8.150 nan 0.000 0.414 126 L N 2.224 123.735 121.223 0.481 0.000 2.367 126 L HA 0.286 4.729 4.340 0.172 0.000 0.275 126 L C 0.100 176.940 176.870 -0.050 0.000 1.129 126 L CA 0.030 54.802 54.840 -0.114 0.000 0.839 126 L CB 0.049 41.986 42.059 -0.203 0.000 1.133 126 L HN 0.714 nan 8.230 nan 0.000 0.453 127 N N 3.023 121.624 118.700 -0.165 0.000 2.381 127 N HA 0.006 4.850 4.740 0.172 0.000 0.254 127 N C 0.711 176.151 175.510 -0.116 0.000 1.264 127 N CA -0.154 52.845 53.050 -0.085 0.000 0.942 127 N CB 0.505 38.945 38.487 -0.079 0.000 1.190 127 N HN 0.721 nan 8.380 nan 0.000 0.495 128 E N 0.134 120.279 120.200 -0.092 0.000 2.209 128 E HA -0.218 4.235 4.350 0.172 0.000 0.196 128 E C 0.289 176.818 176.600 -0.118 0.000 0.993 128 E CA 1.197 57.524 56.400 -0.122 0.000 0.819 128 E CB 0.066 29.707 29.700 -0.098 0.000 0.745 128 E HN 0.549 nan 8.360 nan 0.000 0.477 129 D N 0.229 120.565 120.400 -0.107 0.000 2.350 129 D HA -0.189 4.555 4.640 0.172 0.000 0.216 129 D C 1.062 177.288 176.300 -0.124 0.000 0.968 129 D CA 0.464 54.403 54.000 -0.101 0.000 0.894 129 D CB -0.470 40.279 40.800 -0.085 0.000 0.909 129 D HN 0.371 nan 8.370 nan 0.000 0.520 130 L N -0.321 120.804 121.223 -0.164 0.000 4.001 130 L HA -0.278 4.165 4.340 0.172 0.000 0.413 130 L C 0.831 177.566 176.870 -0.226 0.000 1.185 130 L CA 0.691 55.414 54.840 -0.196 0.000 0.963 130 L CB -2.588 39.396 42.059 -0.125 0.000 1.976 130 L HN 0.398 nan 8.230 nan 0.000 0.939 131 S N -3.603 111.947 115.700 -0.249 0.000 2.648 131 S HA 0.235 4.809 4.470 0.172 0.000 0.270 131 S C 0.429 174.873 174.600 -0.260 0.000 1.080 131 S CA 0.286 58.360 58.200 -0.209 0.000 1.159 131 S CB 0.959 64.093 63.200 -0.110 0.000 1.091 131 S HN 0.505 nan 8.310 nan 0.000 0.605 132 S N -0.278 115.225 115.700 -0.327 0.000 2.634 132 S HA 0.812 5.386 4.470 0.172 0.000 0.296 132 S C -1.608 172.760 174.600 -0.386 0.000 1.104 132 S CA -0.870 57.180 58.200 -0.250 0.000 0.920 132 S CB 0.868 64.026 63.200 -0.070 0.000 1.111 132 S HN 0.465 nan 8.310 nan 0.000 0.493 133 W N 0.427 121.773 121.300 0.077 0.000 2.666 133 W HA 0.556 5.313 4.660 0.161 0.000 0.334 133 W C -0.441 176.116 176.519 0.064 0.000 1.051 133 W CA -0.589 56.816 57.345 0.101 0.000 1.224 133 W CB 2.226 31.756 29.460 0.117 0.000 1.405 133 W HN 0.574 nan 8.180 nan 0.000 0.513 134 T N 2.775 117.533 114.554 0.340 0.000 2.788 134 T HA 0.586 5.040 4.350 0.172 0.000 0.296 134 T C -0.213 174.584 174.700 0.161 0.000 1.009 134 T CA -0.442 61.780 62.100 0.202 0.000 0.949 134 T CB 0.569 69.529 68.868 0.153 0.000 0.946 134 T HN 0.469 nan 8.240 nan 0.000 0.453 135 A N 2.257 125.113 122.820 0.060 0.000 2.290 135 A HA 0.746 5.169 4.320 0.172 0.000 0.310 135 A C 1.342 178.891 177.584 -0.059 0.000 1.202 135 A CA -0.610 51.381 52.037 -0.077 0.000 0.837 135 A CB 0.514 19.419 19.000 -0.158 0.000 1.139 135 A HN 0.928 nan 8.150 nan 0.000 0.509 136 A N 2.118 124.891 122.820 -0.079 0.000 2.014 136 A HA 0.316 4.739 4.320 0.172 0.000 0.218 136 A C 0.641 178.227 177.584 0.003 0.000 1.163 136 A CA 1.716 53.754 52.037 0.001 0.000 0.652 136 A CB -0.367 18.668 19.000 0.059 0.000 0.808 136 A HN 0.978 nan 8.150 nan 0.000 0.449 137 D N -5.014 115.357 120.400 -0.048 0.000 2.768 137 D HA 0.215 4.959 4.640 0.172 0.000 0.327 137 D C 0.580 176.820 176.300 -0.100 0.000 1.302 137 D CA 0.275 54.265 54.000 -0.018 0.000 0.897 137 D CB -0.191 40.668 40.800 0.098 0.000 1.420 137 D HN -0.036 nan 8.370 nan 0.000 0.494 138 T N -3.078 111.420 114.554 -0.093 0.000 2.915 138 T HA 0.063 4.516 4.350 0.172 0.000 0.269 138 T C 1.854 176.392 174.700 -0.270 0.000 1.071 138 T CA 1.311 63.315 62.100 -0.159 0.000 1.132 138 T CB -0.586 68.207 68.868 -0.126 0.000 0.878 138 T HN 0.581 nan 8.240 nan 0.000 0.479 139 A N 2.083 124.721 122.820 -0.303 0.000 1.855 139 A HA 0.365 4.789 4.320 0.172 0.000 0.215 139 A C 2.850 180.203 177.584 -0.385 0.000 1.191 139 A CA 1.728 53.497 52.037 -0.447 0.000 0.613 139 A CB -1.461 17.165 19.000 -0.624 0.000 0.829 139 A HN 0.721 nan 8.150 nan 0.000 0.442 140 A N -0.754 121.807 122.820 -0.432 0.000 1.972 140 A HA -0.222 4.202 4.320 0.172 0.000 0.219 140 A C 2.061 179.327 177.584 -0.529 0.000 1.169 140 A CA 1.683 53.219 52.037 -0.834 0.000 0.635 140 A CB -0.598 17.764 19.000 -1.064 0.000 0.810 140 A HN 0.674 nan 8.150 nan 0.000 0.446 141 Q N -0.607 118.969 119.800 -0.373 0.000 2.181 141 Q HA -0.164 4.279 4.340 0.172 0.000 0.205 141 Q C 1.862 177.665 176.000 -0.329 0.000 0.980 141 Q CA 1.294 56.922 55.803 -0.291 0.000 0.862 141 Q CB -0.297 28.314 28.738 -0.211 0.000 0.905 141 Q HN 0.639 nan 8.270 nan 0.000 0.429 142 I N 0.278 120.598 120.570 -0.417 0.000 2.226 142 I HA -0.211 4.063 4.170 0.172 0.000 0.245 142 I C 2.115 177.997 176.117 -0.390 0.000 1.100 142 I CA 1.474 62.510 61.300 -0.441 0.000 1.374 142 I CB -1.575 35.975 38.000 -0.750 0.000 1.057 142 I HN 0.187 nan 8.210 nan 0.000 0.413 143 T N 0.514 114.806 114.554 -0.436 0.000 2.746 143 T HA -0.246 4.207 4.350 0.172 0.000 0.267 143 T C 1.869 176.086 174.700 -0.805 0.000 1.039 143 T CA 1.541 63.242 62.100 -0.666 0.000 1.142 143 T CB -0.266 68.133 68.868 -0.782 0.000 0.866 143 T HN 0.387 nan 8.240 nan 0.000 0.444 144 Q N 0.875 120.304 119.800 -0.618 0.000 2.077 144 Q HA -0.188 4.256 4.340 0.172 0.000 0.206 144 Q C 2.451 178.288 176.000 -0.272 0.000 0.989 144 Q CA 1.527 57.042 55.803 -0.479 0.000 0.853 144 Q CB -0.055 28.527 28.738 -0.259 0.000 0.907 144 Q HN 0.457 nan 8.270 nan 0.000 0.418 145 R N 0.062 120.434 120.500 -0.214 0.000 2.081 145 R HA -0.145 4.299 4.340 0.172 0.000 0.235 145 R C 2.392 178.645 176.300 -0.078 0.000 1.131 145 R CA 1.653 57.684 56.100 -0.115 0.000 0.960 145 R CB -0.147 30.081 30.300 -0.119 0.000 0.856 145 R HN 0.123 nan 8.270 nan 0.000 0.436 146 K N -0.336 119.988 120.400 -0.127 0.000 2.057 146 K HA -0.155 4.268 4.320 0.172 0.000 0.207 146 K C 1.593 178.273 176.600 0.133 0.000 1.049 146 K CA 1.327 57.596 56.287 -0.029 0.000 0.931 146 K CB 0.005 32.456 32.500 -0.081 0.000 0.714 146 K HN 0.149 nan 8.250 nan 0.000 0.440 147 W N 1.474 122.648 121.300 -0.210 0.000 2.436 147 W HA 0.013 4.750 4.660 0.130 0.000 0.284 147 W C 1.670 178.162 176.519 -0.046 0.000 1.225 147 W CA 0.530 57.744 57.345 -0.218 0.000 1.271 147 W CB -0.487 28.625 29.460 -0.580 0.000 1.114 147 W HN 0.241 nan 8.180 nan 0.000 0.559 148 E N 0.035 120.343 120.200 0.179 0.000 2.047 148 E HA -0.133 4.321 4.350 0.172 0.000 0.191 148 E C 2.362 179.037 176.600 0.125 0.000 0.987 148 E CA 1.488 58.004 56.400 0.194 0.000 0.799 148 E CB -0.416 29.375 29.700 0.152 0.000 0.752 148 E HN 0.086 nan 8.360 nan 0.000 0.449 149 A N 1.226 124.097 122.820 0.085 0.000 1.940 149 A HA -0.099 4.324 4.320 0.172 0.000 0.219 149 A C 2.222 179.842 177.584 0.060 0.000 1.176 149 A CA 1.720 53.792 52.037 0.058 0.000 0.631 149 A CB -0.409 18.613 19.000 0.036 0.000 0.814 149 A HN 0.273 nan 8.150 nan 0.000 0.446 150 A N -1.743 121.124 122.820 0.079 0.000 2.307 150 A HA 0.359 4.782 4.320 0.172 0.000 0.218 150 A C 0.984 178.590 177.584 0.037 0.000 1.228 150 A CA 0.224 52.291 52.037 0.050 0.000 0.857 150 A CB -0.305 18.724 19.000 0.049 0.000 0.897 150 A HN 0.455 nan 8.150 nan 0.000 0.495 151 R N -1.283 119.261 120.500 0.074 0.000 3.322 151 R HA -0.166 4.277 4.340 0.172 0.000 0.253 151 R C 0.667 176.993 176.300 0.043 0.000 0.987 151 R CA 0.462 56.606 56.100 0.074 0.000 0.666 151 R CB -2.323 28.001 30.300 0.040 0.000 1.072 151 R HN 0.349 nan 8.270 nan 0.000 0.447 152 V N -0.506 119.437 119.914 0.049 0.000 2.427 152 V HA -0.289 3.934 4.120 0.172 0.000 0.248 152 V C 2.634 178.736 176.094 0.013 0.000 1.051 152 V CA 2.262 64.517 62.300 -0.074 0.000 1.048 152 V CB -0.434 31.165 31.823 -0.373 0.000 0.666 152 V HN 0.691 nan 8.190 nan 0.000 0.456 153 A N 0.128 123.065 122.820 0.195 0.000 1.908 153 A HA -0.258 4.166 4.320 0.172 0.000 0.218 153 A C 2.122 179.661 177.584 -0.076 0.000 1.181 153 A CA 2.035 54.063 52.037 -0.015 0.000 0.627 153 A CB -0.493 18.417 19.000 -0.150 0.000 0.818 153 A HN 0.557 nan 8.150 nan 0.000 0.445 154 E N -0.002 120.181 120.200 -0.028 0.000 2.085 154 E HA -0.217 4.236 4.350 0.172 0.000 0.194 154 E C 2.230 178.805 176.600 -0.042 0.000 0.994 154 E CA 1.718 58.098 56.400 -0.033 0.000 0.801 154 E CB -0.264 29.428 29.700 -0.013 0.000 0.743 154 E HN 0.772 nan 8.360 nan 0.000 0.453 155 Q N -0.156 119.610 119.800 -0.057 0.000 2.079 155 Q HA -0.073 4.371 4.340 0.172 0.000 0.200 155 Q C 2.257 178.212 176.000 -0.075 0.000 0.974 155 Q CA 0.922 56.682 55.803 -0.072 0.000 0.840 155 Q CB -0.072 28.599 28.738 -0.112 0.000 0.898 155 Q HN 0.298 nan 8.270 nan 0.000 0.430 156 L N 0.214 121.365 121.223 -0.121 0.000 2.056 156 L HA -0.157 4.287 4.340 0.172 0.000 0.207 156 L C 2.679 179.548 176.870 -0.002 0.000 1.078 156 L CA 1.035 55.808 54.840 -0.111 0.000 0.749 156 L CB -0.433 41.481 42.059 -0.241 0.000 0.901 156 L HN 0.189 nan 8.230 nan 0.000 0.433 157 R N 0.566 121.041 120.500 -0.043 0.000 2.091 157 R HA -0.224 4.219 4.340 0.172 0.000 0.238 157 R C 2.292 178.596 176.300 0.007 0.000 1.136 157 R CA 1.661 57.745 56.100 -0.027 0.000 0.959 157 R CB -0.275 29.992 30.300 -0.054 0.000 0.856 157 R HN 0.351 nan 8.270 nan 0.000 0.437 158 A N 0.155 122.984 122.820 0.016 0.000 1.908 158 A HA -0.238 4.186 4.320 0.172 0.000 0.218 158 A C 2.039 179.661 177.584 0.064 0.000 1.181 158 A CA 1.507 53.561 52.037 0.029 0.000 0.627 158 A CB -0.913 18.102 19.000 0.026 0.000 0.818 158 A HN 0.662 nan 8.150 nan 0.000 0.445 159 Y N 0.406 120.691 120.300 -0.025 0.000 2.133 159 Y HA -0.114 4.545 4.550 0.181 0.000 0.287 159 Y C 1.951 177.880 175.900 0.049 0.000 1.134 159 Y CA 1.840 59.941 58.100 0.002 0.000 1.133 159 Y CB -0.354 38.077 38.460 -0.048 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.502 160 L N 0.217 121.460 121.223 0.034 0.000 2.046 160 L HA -0.210 4.233 4.340 0.172 0.000 0.208 160 L C 2.359 179.186 176.870 -0.072 0.000 1.077 160 L CA 1.853 56.682 54.840 -0.017 0.000 0.747 160 L CB -0.541 41.591 42.059 0.121 0.000 0.896 160 L HN 0.297 nan 8.230 nan 0.000 0.432 161 E N -0.466 119.706 120.200 -0.046 0.000 2.285 161 E HA -0.065 4.389 4.350 0.172 0.000 0.194 161 E C 1.747 178.315 176.600 -0.053 0.000 0.997 161 E CA 0.731 57.106 56.400 -0.041 0.000 0.845 161 E CB 0.100 29.783 29.700 -0.028 0.000 0.782 161 E HN 0.570 nan 8.360 nan 0.000 0.491 162 G N 0.937 109.693 108.800 -0.074 0.000 2.529 162 G HA2 -0.074 3.990 3.960 0.172 0.000 0.220 162 G HA3 -0.074 3.990 3.960 0.172 0.000 0.220 162 G C 1.117 175.981 174.900 -0.061 0.000 1.976 162 G CA -0.203 44.868 45.100 -0.049 0.000 0.789 162 G HN -0.003 nan 8.290 nan 0.000 0.695 163 E N -0.412 119.752 120.200 -0.061 0.000 2.085 163 E HA -0.189 4.265 4.350 0.172 0.000 0.194 163 E C 2.474 179.060 176.600 -0.023 0.000 0.994 163 E CA 1.133 57.572 56.400 0.066 0.000 0.801 163 E CB -0.286 29.493 29.700 0.133 0.000 0.743 163 E HN 0.327 nan 8.360 nan 0.000 0.453 164 c N 0.480 118.801 118.600 -0.464 0.000 2.413 164 c HA -0.152 4.521 4.570 0.172 0.000 0.277 164 c C 2.776 176.856 174.090 -0.016 0.000 1.228 164 c CA 0.930 57.087 56.329 -0.287 0.000 1.731 164 c CB -0.865 41.423 42.510 -0.370 0.000 2.042 164 c HN 0.209 nan 8.230 nan 0.000 0.468 165 V N 0.861 120.747 119.914 -0.047 0.000 2.295 165 V HA -0.215 4.008 4.120 0.172 0.000 0.246 165 V C 2.380 178.451 176.094 -0.039 0.000 1.049 165 V CA 2.531 64.820 62.300 -0.018 0.000 1.024 165 V CB -0.866 30.941 31.823 -0.027 0.000 0.648 165 V HN 0.619 nan 8.190 nan 0.000 0.447 166 E N -1.083 119.088 120.200 -0.049 0.000 2.058 166 E HA -0.273 4.180 4.350 0.172 0.000 0.194 166 E C 2.022 178.474 176.600 -0.248 0.000 0.997 166 E CA 2.003 58.321 56.400 -0.136 0.000 0.801 166 E CB -0.268 29.351 29.700 -0.135 0.000 0.746 166 E HN 0.711 nan 8.360 nan 0.000 0.450 167 W N 0.643 121.804 121.300 -0.230 0.000 2.418 167 W HA -0.065 4.703 4.660 0.180 0.000 0.292 167 W C 2.148 178.240 176.519 -0.712 0.000 1.213 167 W CA 0.173 57.240 57.345 -0.464 0.000 1.283 167 W CB -0.526 28.736 29.460 -0.331 0.000 1.119 167 W HN 0.105 nan 8.180 nan 0.000 0.542 168 L N 1.358 122.501 121.223 -0.133 0.000 1.990 168 L HA -0.224 4.219 4.340 0.172 0.000 0.213 168 L C 2.385 179.162 176.870 -0.154 0.000 1.072 168 L CA 1.986 56.784 54.840 -0.069 0.000 0.755 168 L CB -0.943 41.142 42.059 0.044 0.000 0.889 168 L HN -0.054 nan 8.230 nan 0.000 0.432 169 R N -0.598 119.805 120.500 -0.161 0.000 2.105 169 R HA -0.187 4.256 4.340 0.172 0.000 0.239 169 R C 2.374 178.547 176.300 -0.212 0.000 1.135 169 R CA 1.532 57.530 56.100 -0.171 0.000 0.967 169 R CB -0.738 29.478 30.300 -0.141 0.000 0.861 169 R HN 0.483 nan 8.270 nan 0.000 0.442 170 R N 0.491 120.821 120.500 -0.283 0.000 2.073 170 R HA -0.174 4.270 4.340 0.172 0.000 0.234 170 R C 1.914 178.134 176.300 -0.133 0.000 1.134 170 R CA 1.563 57.500 56.100 -0.272 0.000 0.952 170 R CB -0.236 29.795 30.300 -0.448 0.000 0.850 170 R HN 0.170 nan 8.270 nan 0.000 0.433 171 Y N 1.100 121.313 120.300 -0.145 0.000 2.181 171 Y HA -0.152 4.500 4.550 0.169 0.000 0.288 171 Y C 2.292 177.835 175.900 -0.594 0.000 1.146 171 Y CA 0.844 58.757 58.100 -0.311 0.000 1.164 171 Y CB -0.792 37.462 38.460 -0.343 0.000 0.982 171 Y HN 0.039 nan 8.280 nan 0.000 0.515 172 L N -0.342 120.685 121.223 -0.326 0.000 2.042 172 L HA -0.225 4.218 4.340 0.172 0.000 0.210 172 L C 2.507 179.182 176.870 -0.324 0.000 1.076 172 L CA 1.856 56.445 54.840 -0.418 0.000 0.749 172 L CB -0.485 41.324 42.059 -0.417 0.000 0.893 172 L HN 0.130 nan 8.230 nan 0.000 0.432 173 E N 0.586 120.652 120.200 -0.223 0.000 2.047 173 E HA -0.196 4.258 4.350 0.172 0.000 0.191 173 E C 1.939 178.463 176.600 -0.126 0.000 0.987 173 E CA 1.480 57.788 56.400 -0.153 0.000 0.799 173 E CB -0.095 29.533 29.700 -0.119 0.000 0.752 173 E HN 0.300 nan 8.360 nan 0.000 0.449 174 N N -0.131 118.509 118.700 -0.099 0.000 2.166 174 N HA -0.069 4.775 4.740 0.172 0.000 0.186 174 N C 1.277 176.767 175.510 -0.034 0.000 1.019 174 N CA 1.477 54.524 53.050 -0.005 0.000 0.856 174 N CB -0.500 38.066 38.487 0.131 0.000 0.993 174 N HN 0.289 nan 8.380 nan 0.000 0.426 175 G N 0.904 109.509 108.800 -0.326 0.000 3.518 175 G HA2 -0.001 4.063 3.960 0.172 0.000 0.273 175 G HA3 -0.001 4.063 3.960 0.172 0.000 0.273 175 G C 1.161 175.854 174.900 -0.344 0.000 1.199 175 G CA -0.263 44.518 45.100 -0.532 0.000 0.899 175 G HN 0.393 nan 8.290 nan 0.000 0.533 176 K N 0.327 120.605 120.400 -0.202 0.000 2.211 176 K HA -0.115 4.308 4.320 0.172 0.000 0.204 176 K C 1.717 178.274 176.600 -0.073 0.000 1.047 176 K CA 1.381 57.585 56.287 -0.138 0.000 0.935 176 K CB -0.086 32.357 32.500 -0.095 0.000 0.728 176 K HN 0.383 nan 8.250 nan 0.000 0.452 177 E N 1.194 121.368 120.200 -0.043 0.000 2.110 177 E HA -0.187 4.267 4.350 0.172 0.000 0.193 177 E C 1.413 178.011 176.600 -0.004 0.000 0.988 177 E CA 2.040 58.437 56.400 -0.005 0.000 0.804 177 E CB 0.106 29.818 29.700 0.020 0.000 0.745 177 E HN 0.653 nan 8.360 nan 0.000 0.458 178 T N -2.120 112.419 114.554 -0.025 0.000 3.085 178 T HA 0.128 4.581 4.350 0.172 0.000 0.241 178 T C 2.015 176.677 174.700 -0.062 0.000 0.988 178 T CA -0.082 61.992 62.100 -0.044 0.000 1.117 178 T CB -0.425 68.437 68.868 -0.009 0.000 0.978 178 T HN 0.068 nan 8.240 nan 0.000 0.454 179 L N 0.841 122.004 121.223 -0.100 0.000 2.141 179 L HA 0.084 4.527 4.340 0.172 0.000 0.209 179 L C 2.323 179.244 176.870 0.085 0.000 1.094 179 L CA 1.204 56.022 54.840 -0.038 0.000 0.763 179 L CB -0.543 41.340 42.059 -0.292 0.000 0.908 179 L HN 0.338 nan 8.230 nan 0.000 0.437 180 Q N -0.255 119.556 119.800 0.018 0.000 2.188 180 Q HA 0.152 4.596 4.340 0.172 0.000 0.212 180 Q C 0.207 176.272 176.000 0.109 0.000 0.846 180 Q CA -0.102 55.751 55.803 0.083 0.000 0.989 180 Q CB 0.660 29.400 28.738 0.003 0.000 1.114 180 Q HN 0.238 nan 8.270 nan 0.000 0.488 181 R N 1.134 121.711 120.500 0.129 0.000 2.310 181 R HA 0.535 4.978 4.340 0.172 0.000 0.324 181 R C -1.225 175.230 176.300 0.260 0.000 0.955 181 R CA -0.221 55.966 56.100 0.145 0.000 0.830 181 R CB 1.064 31.417 30.300 0.090 0.000 1.154 181 R HN 0.055 nan 8.270 nan 0.000 0.458 182 A N 4.497 127.469 122.820 0.255 0.000 2.276 182 A HA 0.246 4.670 4.320 0.172 0.000 0.300 182 A C -0.814 176.973 177.584 0.337 0.000 1.235 182 A CA -0.607 51.635 52.037 0.343 0.000 0.867 182 A CB 0.486 19.623 19.000 0.229 0.000 1.137 182 A HN 0.705 nan 8.150 nan 0.000 0.527 183 D N 4.974 125.621 120.400 0.412 0.000 2.280 183 D HA 0.361 5.104 4.640 0.172 0.000 0.243 183 D C -2.389 174.068 176.300 0.263 0.000 1.129 183 D CA -1.020 53.156 54.000 0.293 0.000 0.848 183 D CB 1.477 42.427 40.800 0.251 0.000 1.107 183 D HN 0.322 nan 8.370 nan 0.000 0.471 184 P HA 0.164 nan 4.420 nan 0.000 0.272 184 P C -2.594 174.721 177.300 0.026 0.000 1.223 184 P CA -1.341 61.807 63.100 0.080 0.000 0.784 184 P CB -0.055 31.712 31.700 0.112 0.000 0.923 185 P HA 0.164 nan 4.420 nan 0.000 0.271 185 P C -0.533 176.843 177.300 0.127 0.000 1.216 185 P CA 0.080 63.247 63.100 0.112 0.000 0.776 185 P CB 0.507 32.189 31.700 -0.031 0.000 0.881 186 K N 1.544 122.051 120.400 0.179 0.000 2.258 186 K HA 0.401 4.825 4.320 0.172 0.000 0.284 186 K C 0.471 177.206 176.600 0.225 0.000 1.051 186 K CA -0.246 56.138 56.287 0.162 0.000 0.923 186 K CB 0.465 33.048 32.500 0.138 0.000 1.046 186 K HN 0.481 nan 8.250 nan 0.000 0.474 187 T N 0.338 115.014 114.554 0.202 0.000 2.863 187 T HA 0.500 4.954 4.350 0.172 0.000 0.285 187 T C -0.692 174.193 174.700 0.309 0.000 1.009 187 T CA -0.979 61.263 62.100 0.236 0.000 0.989 187 T CB 1.300 70.242 68.868 0.123 0.000 1.004 187 T HN 0.797 nan 8.240 nan 0.000 0.455 188 H N -0.551 118.651 119.070 0.219 0.000 3.042 188 H HA 0.621 5.280 4.556 0.172 0.000 0.346 188 H C -2.190 173.360 175.328 0.370 0.000 1.294 188 H CA -0.980 55.200 56.048 0.221 0.000 1.141 188 H CB 1.091 30.936 29.762 0.137 0.000 1.872 188 H HN 0.560 nan 8.280 nan 0.000 0.541 189 V N 2.278 122.402 119.914 0.350 0.000 2.495 189 V HA 0.431 4.655 4.120 0.172 0.000 0.298 189 V C 0.415 176.826 176.094 0.529 0.000 1.031 189 V CA -0.225 62.331 62.300 0.426 0.000 0.871 189 V CB 1.488 33.618 31.823 0.511 0.000 0.988 189 V HN 1.026 nan 8.190 nan 0.000 0.432 190 T N 0.507 115.295 114.554 0.390 0.000 2.940 190 T HA 0.562 5.015 4.350 0.172 0.000 0.288 190 T C -0.748 173.751 174.700 -0.335 0.000 1.033 190 T CA -0.648 61.543 62.100 0.151 0.000 1.033 190 T CB 1.929 70.978 68.868 0.301 0.000 1.079 190 T HN 0.720 nan 8.240 nan 0.000 0.496 191 H N 1.051 119.517 119.070 -1.007 0.000 2.609 191 H HA 0.311 4.971 4.556 0.172 0.000 0.344 191 H C -1.162 173.566 175.328 -1.001 0.000 1.040 191 H CA -0.568 54.788 56.048 -1.153 0.000 1.216 191 H CB 1.077 29.691 29.762 -1.914 0.000 1.529 191 H HN 0.785 nan 8.280 nan 0.000 0.519 192 H N 5.606 124.303 119.070 -0.622 0.000 2.953 192 H HA 0.215 4.874 4.556 0.173 0.000 0.290 192 H C -2.624 172.469 175.328 -0.391 0.000 1.113 192 H CA -1.754 54.080 56.048 -0.358 0.000 1.454 192 H CB 1.548 31.149 29.762 -0.268 0.000 1.525 192 H HN 0.428 nan 8.280 nan 0.000 0.505 193 P HA 0.029 nan 4.420 nan 0.000 0.264 193 P C 0.691 177.932 177.300 -0.098 0.000 1.183 193 P CA 0.304 63.326 63.100 -0.130 0.000 0.763 193 P CB 1.269 32.955 31.700 -0.024 0.000 0.807 194 I N 0.418 120.926 120.570 -0.103 0.000 3.039 194 I HA 0.007 4.280 4.170 0.172 0.000 0.270 194 I C 1.156 177.247 176.117 -0.043 0.000 1.150 194 I CA 0.901 62.157 61.300 -0.073 0.000 1.448 194 I CB 0.230 38.180 38.000 -0.083 0.000 1.197 194 I HN 0.462 nan 8.210 nan 0.000 0.450 195 S N -1.769 113.907 115.700 -0.041 0.000 2.800 195 S HA 0.235 4.809 4.470 0.172 0.000 0.293 195 S C -0.189 174.357 174.600 -0.089 0.000 1.209 195 S CA -0.700 57.477 58.200 -0.038 0.000 0.884 195 S CB 0.875 64.088 63.200 0.022 0.000 1.244 195 S HN -0.006 nan 8.310 nan 0.000 0.540 196 D N 0.174 120.456 120.400 -0.196 0.000 2.312 196 D HA 0.004 4.748 4.640 0.172 0.000 0.211 196 D C 1.035 177.127 176.300 -0.346 0.000 0.964 196 D CA 1.096 54.914 54.000 -0.303 0.000 0.877 196 D CB -0.174 40.381 40.800 -0.408 0.000 0.924 196 D HN 0.535 nan 8.370 nan 0.000 0.515 197 H N 0.062 119.124 119.070 -0.013 0.000 2.604 197 H HA 0.164 4.823 4.556 0.172 0.000 0.273 197 H C 0.867 176.179 175.328 -0.027 0.000 0.971 197 H CA 0.479 56.519 56.048 -0.014 0.000 1.249 197 H CB 1.266 31.019 29.762 -0.015 0.000 1.449 197 H HN 0.348 nan 8.280 nan 0.000 0.512 198 E N 0.254 120.482 120.200 0.047 0.000 2.449 198 E HA 0.722 5.176 4.350 0.172 0.000 0.278 198 E C -1.468 175.065 176.600 -0.112 0.000 0.992 198 E CA -1.337 55.043 56.400 -0.033 0.000 0.807 198 E CB 2.691 32.368 29.700 -0.039 0.000 1.350 198 E HN 0.038 nan 8.360 nan 0.000 0.462 199 A N 0.642 123.334 122.820 -0.214 0.000 2.587 199 A HA 0.614 5.037 4.320 0.172 0.000 0.293 199 A C -0.967 176.352 177.584 -0.442 0.000 1.087 199 A CA -0.728 51.085 52.037 -0.374 0.000 0.692 199 A CB 2.030 20.650 19.000 -0.633 0.000 1.291 199 A HN 0.456 nan 8.150 nan 0.000 0.407 200 T N 2.045 116.337 114.554 -0.437 0.000 2.771 200 T HA 0.507 4.961 4.350 0.172 0.000 0.291 200 T C -0.266 174.157 174.700 -0.462 0.000 0.954 200 T CA 0.085 61.949 62.100 -0.393 0.000 1.045 200 T CB 0.013 68.718 68.868 -0.272 0.000 0.917 200 T HN 0.396 nan 8.240 nan 0.000 0.484 201 L N 4.040 124.945 121.223 -0.530 0.000 2.264 201 L HA 0.545 4.988 4.340 0.172 0.000 0.289 201 L C 0.499 177.252 176.870 -0.196 0.000 1.044 201 L CA -0.645 53.928 54.840 -0.445 0.000 0.807 201 L CB 1.129 42.755 42.059 -0.721 0.000 1.192 201 L HN 0.414 nan 8.230 nan 0.000 0.425 202 R N 2.951 123.486 120.500 0.059 0.000 2.393 202 R HA 0.396 4.839 4.340 0.172 0.000 0.315 202 R C -1.254 175.180 176.300 0.223 0.000 0.952 202 R CA -0.445 55.684 56.100 0.050 0.000 0.842 202 R CB 1.588 31.704 30.300 -0.306 0.000 1.163 202 R HN 0.679 nan 8.270 nan 0.000 0.450 203 c N 6.701 125.483 118.600 0.303 0.000 2.273 203 c HA 0.533 5.207 4.570 0.172 0.000 0.328 203 c C -0.886 173.213 174.090 0.015 0.000 1.275 203 c CA -0.660 55.759 56.329 0.151 0.000 1.704 203 c CB -0.613 41.824 42.510 -0.123 0.000 2.326 203 c HN 0.872 nan 8.230 nan 0.000 0.517 204 W N 4.201 125.487 121.300 -0.023 0.000 2.496 204 W HA 0.613 5.377 4.660 0.172 0.000 0.327 204 W C 0.019 176.604 176.519 0.110 0.000 1.086 204 W CA -0.412 56.960 57.345 0.045 0.000 1.222 204 W CB 1.297 30.647 29.460 -0.183 0.000 1.304 204 W HN 0.891 nan 8.180 nan 0.000 0.547 205 A N 4.187 127.277 122.820 0.450 0.000 2.357 205 A HA 0.849 5.272 4.320 0.172 0.000 0.295 205 A C -1.475 176.475 177.584 0.611 0.000 1.121 205 A CA -0.593 51.690 52.037 0.411 0.000 0.742 205 A CB 0.462 19.574 19.000 0.186 0.000 1.181 205 A HN 0.663 nan 8.150 nan 0.000 0.454 206 L N 1.283 122.803 121.223 0.495 0.000 2.370 206 L HA 0.770 5.214 4.340 0.172 0.000 0.266 206 L C 1.145 178.164 176.870 0.249 0.000 1.002 206 L CA -0.268 54.781 54.840 0.348 0.000 0.818 206 L CB 2.141 44.370 42.059 0.283 0.000 1.325 206 L HN 1.276 nan 8.230 nan 0.000 0.418 207 G N 1.489 110.331 108.800 0.069 0.000 2.160 207 G HA2 -0.290 3.773 3.960 0.172 0.000 0.251 207 G HA3 -0.290 3.773 3.960 0.172 0.000 0.251 207 G C -0.227 174.731 174.900 0.098 0.000 1.008 207 G CA 0.492 45.619 45.100 0.044 0.000 0.724 207 G HN 0.570 nan 8.290 nan 0.000 0.514 208 F N -1.170 118.839 119.950 0.098 0.000 2.399 208 F HA 0.844 5.474 4.527 0.172 0.000 0.328 208 F C -0.161 175.833 175.800 0.323 0.000 1.084 208 F CA -2.422 55.598 58.000 0.032 0.000 1.053 208 F CB 1.100 39.891 39.000 -0.348 0.000 1.209 208 F HN 0.155 nan 8.300 nan 0.000 0.502 209 Y N 3.541 124.114 120.300 0.454 0.000 2.441 209 Y HA 0.485 5.138 4.550 0.171 0.000 0.334 209 Y C -2.863 173.366 175.900 0.548 0.000 1.061 209 Y CA -2.467 55.936 58.100 0.505 0.000 1.032 209 Y CB 2.402 41.062 38.460 0.334 0.000 1.266 209 Y HN 0.521 nan 8.280 nan 0.000 0.441 210 P HA 0.182 nan 4.420 nan 0.000 0.289 210 P C -0.088 177.182 177.300 -0.050 0.000 1.299 210 P CA 0.398 63.083 63.100 -0.692 0.000 0.766 210 P CB 0.961 32.300 31.700 -0.603 0.000 1.226 211 A N -0.902 121.654 122.820 -0.440 0.000 2.019 211 A HA -0.128 4.295 4.320 0.172 0.000 0.219 211 A C 1.157 178.729 177.584 -0.021 0.000 1.164 211 A CA 1.108 52.841 52.037 -0.507 0.000 0.644 211 A CB -1.217 17.035 19.000 -1.247 0.000 0.805 211 A HN 0.595 nan 8.150 nan 0.000 0.449 212 E N -0.169 119.969 120.200 -0.104 0.000 2.558 212 E HA 0.340 4.793 4.350 0.172 0.000 0.255 212 E C -0.561 176.010 176.600 -0.049 0.000 0.968 212 E CA 0.540 56.882 56.400 -0.096 0.000 0.939 212 E CB -0.076 29.532 29.700 -0.155 0.000 0.921 212 E HN 0.416 nan 8.360 nan 0.000 0.477 213 I N 2.976 123.497 120.570 -0.081 0.000 2.882 213 I HA 0.309 4.583 4.170 0.172 0.000 0.298 213 I C -1.379 174.665 176.117 -0.121 0.000 1.462 213 I CA -0.336 60.878 61.300 -0.144 0.000 1.000 213 I CB 2.215 39.949 38.000 -0.443 0.000 1.340 213 I HN 0.450 nan 8.210 nan 0.000 0.462 214 T N 6.951 121.438 114.554 -0.112 0.000 2.809 214 T HA 0.600 5.053 4.350 0.172 0.000 0.284 214 T C -0.764 173.884 174.700 -0.086 0.000 0.992 214 T CA -0.428 61.623 62.100 -0.082 0.000 0.957 214 T CB 1.171 70.004 68.868 -0.059 0.000 0.942 214 T HN 0.290 nan 8.240 nan 0.000 0.439 215 L N 3.978 125.156 121.223 -0.075 0.000 2.376 215 L HA 0.676 5.120 4.340 0.172 0.000 0.275 215 L C 0.103 176.942 176.870 -0.052 0.000 0.987 215 L CA -0.662 54.128 54.840 -0.084 0.000 0.828 215 L CB 1.886 43.898 42.059 -0.079 0.000 1.249 215 L HN 0.818 nan 8.230 nan 0.000 0.409 216 T N -2.125 112.390 114.554 -0.065 0.000 2.903 216 T HA 0.559 5.012 4.350 0.172 0.000 0.299 216 T C -1.297 173.399 174.700 -0.007 0.000 1.093 216 T CA -0.760 61.349 62.100 0.015 0.000 1.002 216 T CB 1.545 70.435 68.868 0.037 0.000 1.127 216 T HN 0.349 nan 8.240 nan 0.000 0.488 217 W N 0.873 122.255 121.300 0.138 0.000 2.573 217 W HA 0.611 5.374 4.660 0.172 0.000 0.326 217 W C 0.150 176.774 176.519 0.175 0.000 1.049 217 W CA -0.534 56.926 57.345 0.192 0.000 1.220 217 W CB 1.939 31.514 29.460 0.192 0.000 1.373 217 W HN 0.653 nan 8.180 nan 0.000 0.507 218 Q N 2.453 122.558 119.800 0.508 0.000 2.387 218 Q HA 0.516 4.960 4.340 0.172 0.000 0.273 218 Q C -0.676 175.421 176.000 0.161 0.000 1.089 218 Q CA -1.266 54.701 55.803 0.272 0.000 0.824 218 Q CB 2.865 31.708 28.738 0.176 0.000 1.367 218 Q HN 0.295 nan 8.270 nan 0.000 0.443 219 R N 1.879 122.337 120.500 -0.071 0.000 2.409 219 R HA 0.132 4.575 4.340 0.172 0.000 0.313 219 R C -0.998 175.199 176.300 -0.171 0.000 0.953 219 R CA -0.026 55.850 56.100 -0.373 0.000 0.849 219 R CB 0.651 30.580 30.300 -0.618 0.000 1.171 219 R HN 0.779 nan 8.270 nan 0.000 0.458 220 D N 3.280 123.608 120.400 -0.121 0.000 2.983 220 D HA -0.212 4.531 4.640 0.172 0.000 0.225 220 D C 0.683 176.977 176.300 -0.010 0.000 1.174 220 D CA 1.707 55.680 54.000 -0.044 0.000 0.831 220 D CB -0.812 39.958 40.800 -0.050 0.000 1.104 220 D HN 1.069 nan 8.370 nan 0.000 0.421 221 G N -0.015 108.792 108.800 0.012 0.000 2.175 221 G HA2 -0.313 3.750 3.960 0.172 0.000 0.244 221 G HA3 -0.313 3.750 3.960 0.172 0.000 0.244 221 G C 0.005 174.895 174.900 -0.017 0.000 0.982 221 G CA 0.445 45.550 45.100 0.010 0.000 0.641 221 G HN 0.470 nan 8.290 nan 0.000 0.527 222 E N 1.231 121.421 120.200 -0.017 0.000 2.156 222 E HA 0.488 4.942 4.350 0.172 0.000 0.279 222 E C -0.324 176.281 176.600 0.007 0.000 0.965 222 E CA -0.748 55.643 56.400 -0.015 0.000 0.789 222 E CB 0.729 30.418 29.700 -0.019 0.000 1.098 222 E HN 0.124 nan 8.360 nan 0.000 0.397 223 D N 3.307 123.712 120.400 0.009 0.000 2.450 223 D HA -0.037 4.707 4.640 0.172 0.000 0.247 223 D C -0.358 175.986 176.300 0.073 0.000 1.162 223 D CA 0.264 54.289 54.000 0.043 0.000 0.879 223 D CB 0.839 41.648 40.800 0.015 0.000 1.163 223 D HN 0.403 nan 8.370 nan 0.000 0.472 224 Q N 2.988 122.869 119.800 0.136 0.000 2.620 224 Q HA 0.063 4.506 4.340 0.172 0.000 0.333 224 Q C 1.179 177.255 176.000 0.126 0.000 1.017 224 Q CA -0.090 55.798 55.803 0.143 0.000 0.962 224 Q CB 0.068 28.939 28.738 0.222 0.000 1.297 224 Q HN 0.522 nan 8.270 nan 0.000 0.419 225 T N -0.590 114.017 114.554 0.088 0.000 2.607 225 T HA -0.249 4.204 4.350 0.172 0.000 0.267 225 T C 1.696 176.431 174.700 0.059 0.000 1.049 225 T CA 1.311 63.453 62.100 0.070 0.000 1.162 225 T CB 0.048 68.941 68.868 0.042 0.000 0.863 225 T HN 0.397 nan 8.240 nan 0.000 0.424 226 Q N 0.464 120.291 119.800 0.045 0.000 2.224 226 Q HA -0.102 4.341 4.340 0.172 0.000 0.203 226 Q C 1.349 177.370 176.000 0.035 0.000 0.970 226 Q CA 1.079 56.902 55.803 0.033 0.000 0.865 226 Q CB -0.027 28.726 28.738 0.024 0.000 0.922 226 Q HN 0.457 nan 8.270 nan 0.000 0.445 227 D N -0.375 120.054 120.400 0.048 0.000 2.339 227 D HA 0.025 4.768 4.640 0.172 0.000 0.217 227 D C -0.338 175.983 176.300 0.036 0.000 1.050 227 D CA 0.387 54.409 54.000 0.036 0.000 0.856 227 D CB 0.437 41.263 40.800 0.043 0.000 0.922 227 D HN 0.006 nan 8.370 nan 0.000 0.518 228 T N 0.722 115.320 114.554 0.072 0.000 2.767 228 T HA 0.185 4.638 4.350 0.172 0.000 0.288 228 T C 0.075 174.825 174.700 0.084 0.000 0.963 228 T CA -0.565 61.600 62.100 0.108 0.000 1.019 228 T CB 2.145 71.134 68.868 0.202 0.000 0.923 228 T HN -0.051 nan 8.240 nan 0.000 0.468 229 E N 2.731 122.991 120.200 0.101 0.000 2.200 229 E HA 0.381 4.835 4.350 0.172 0.000 0.283 229 E C -1.352 175.286 176.600 0.063 0.000 1.015 229 E CA -0.720 55.734 56.400 0.090 0.000 0.819 229 E CB 0.627 30.416 29.700 0.149 0.000 1.081 229 E HN 0.276 nan 8.360 nan 0.000 0.397 230 L N 6.505 127.676 121.223 -0.086 0.000 2.372 230 L HA 0.247 4.690 4.340 0.172 0.000 0.273 230 L C -0.723 175.914 176.870 -0.388 0.000 0.989 230 L CA -0.850 53.867 54.840 -0.204 0.000 0.841 230 L CB 1.521 43.523 42.059 -0.095 0.000 1.225 230 L HN 0.385 nan 8.230 nan 0.000 0.414 231 V N 1.485 120.940 119.914 -0.765 0.000 2.924 231 V HA 0.365 4.588 4.120 0.172 0.000 0.305 231 V C 0.549 176.417 176.094 -0.377 0.000 1.073 231 V CA -0.802 61.089 62.300 -0.681 0.000 1.098 231 V CB 0.818 32.011 31.823 -1.050 0.000 1.000 231 V HN 0.895 nan 8.190 nan 0.000 0.484 232 E N 1.975 122.031 120.200 -0.241 0.000 2.452 232 E HA 0.029 4.483 4.350 0.172 0.000 0.261 232 E C -0.036 176.506 176.600 -0.097 0.000 0.987 232 E CA -0.140 56.179 56.400 -0.136 0.000 0.926 232 E CB 0.450 30.095 29.700 -0.092 0.000 0.934 232 E HN 0.898 nan 8.360 nan 0.000 0.452 233 T N 5.609 120.144 114.554 -0.031 0.000 2.871 233 T HA 0.038 4.491 4.350 0.172 0.000 0.296 233 T C 0.119 174.883 174.700 0.106 0.000 0.998 233 T CA 0.259 62.401 62.100 0.069 0.000 1.162 233 T CB 0.048 68.969 68.868 0.089 0.000 0.947 233 T HN 0.435 nan 8.240 nan 0.000 0.536 234 R N 3.384 123.979 120.500 0.159 0.000 2.686 234 R HA 0.574 5.017 4.340 0.172 0.000 0.286 234 R C -3.274 173.128 176.300 0.169 0.000 0.969 234 R CA -2.490 53.698 56.100 0.147 0.000 0.898 234 R CB 1.561 31.903 30.300 0.070 0.000 1.183 234 R HN 0.267 nan 8.270 nan 0.000 0.456 235 P HA 0.117 nan 4.420 nan 0.000 0.280 235 P C -0.098 177.098 177.300 -0.174 0.000 1.244 235 P CA -0.240 62.738 63.100 -0.203 0.000 0.784 235 P CB 1.754 33.370 31.700 -0.140 0.000 0.913 236 A N 3.047 125.709 122.820 -0.264 0.000 2.072 236 A HA 0.316 4.739 4.320 0.172 0.000 0.216 236 A C 1.659 179.170 177.584 -0.121 0.000 1.156 236 A CA 1.292 53.242 52.037 -0.146 0.000 0.701 236 A CB -1.188 17.727 19.000 -0.142 0.000 0.816 236 A HN 0.691 nan 8.150 nan 0.000 0.458 237 G N 0.019 108.722 108.800 -0.163 0.000 2.195 237 G HA2 -0.245 3.818 3.960 0.172 0.000 0.224 237 G HA3 -0.245 3.818 3.960 0.172 0.000 0.224 237 G C 0.174 175.011 174.900 -0.105 0.000 0.990 237 G CA 0.702 45.734 45.100 -0.112 0.000 0.639 237 G HN 0.872 nan 8.290 nan 0.000 0.514 238 D N -0.342 119.984 120.400 -0.124 0.000 2.593 238 D HA 0.308 5.051 4.640 0.172 0.000 0.241 238 D C 1.209 177.444 176.300 -0.108 0.000 1.257 238 D CA 0.301 54.244 54.000 -0.095 0.000 0.828 238 D CB -0.282 40.475 40.800 -0.072 0.000 1.049 238 D HN 1.106 nan 8.370 nan 0.000 0.490 239 R N -1.228 119.185 120.500 -0.146 0.000 3.653 239 R HA -0.222 4.221 4.340 0.172 0.000 0.485 239 R C -0.685 175.519 176.300 -0.161 0.000 0.840 239 R CA 1.739 57.762 56.100 -0.128 0.000 1.409 239 R CB -2.983 27.253 30.300 -0.106 0.000 2.089 239 R HN 0.367 nan 8.270 nan 0.000 0.482 240 T N -1.748 112.649 114.554 -0.261 0.000 2.923 240 T HA 0.753 5.206 4.350 0.172 0.000 0.281 240 T C -0.040 174.255 174.700 -0.675 0.000 0.995 240 T CA -0.606 61.354 62.100 -0.233 0.000 0.985 240 T CB 1.229 70.037 68.868 -0.099 0.000 1.114 240 T HN 0.194 nan 8.240 nan 0.000 0.548 241 F N -0.366 119.318 119.950 -0.444 0.000 2.611 241 F HA 0.619 5.247 4.527 0.170 0.000 0.324 241 F C 0.349 175.603 175.800 -0.911 0.000 1.061 241 F CA -0.995 56.624 58.000 -0.636 0.000 0.954 241 F CB 2.411 41.032 39.000 -0.632 0.000 1.301 241 F HN 0.572 nan 8.300 nan 0.000 0.482 242 Q N 1.008 120.680 119.800 -0.214 0.000 2.423 242 Q HA 0.637 5.080 4.340 0.172 0.000 0.278 242 Q C -1.451 174.729 176.000 0.300 0.000 1.097 242 Q CA -1.291 54.569 55.803 0.095 0.000 0.809 242 Q CB 3.760 32.609 28.738 0.185 0.000 1.391 242 Q HN 0.509 nan 8.270 nan 0.000 0.428 243 K N 1.430 122.083 120.400 0.421 0.000 2.562 243 K HA 0.468 4.891 4.320 0.172 0.000 0.267 243 K C -1.950 174.743 176.600 0.156 0.000 0.938 243 K CA -0.608 55.795 56.287 0.193 0.000 0.840 243 K CB 1.885 34.520 32.500 0.224 0.000 1.390 243 K HN 0.744 nan 8.250 nan 0.000 0.428 244 W N 0.942 122.174 121.300 -0.112 0.000 2.962 244 W HA 0.829 5.594 4.660 0.175 0.000 0.341 244 W C -1.793 174.623 176.519 -0.171 0.000 1.155 244 W CA -1.147 56.022 57.345 -0.294 0.000 1.165 244 W CB 1.396 30.343 29.460 -0.855 0.000 1.435 244 W HN 0.659 nan 8.180 nan 0.000 0.546 245 A N 1.429 124.463 122.820 0.357 0.000 2.359 245 A HA 0.829 5.252 4.320 0.172 0.000 0.303 245 A C -1.249 176.716 177.584 0.636 0.000 1.066 245 A CA -0.582 51.702 52.037 0.411 0.000 0.730 245 A CB 1.171 20.324 19.000 0.255 0.000 1.211 245 A HN 1.157 nan 8.150 nan 0.000 0.439 246 A N 1.483 124.599 122.820 0.493 0.000 2.374 246 A HA 0.857 5.280 4.320 0.172 0.000 0.317 246 A C -0.398 177.127 177.584 -0.099 0.000 1.094 246 A CA -0.301 51.829 52.037 0.156 0.000 0.765 246 A CB 1.388 20.408 19.000 0.034 0.000 1.268 246 A HN 2.121 nan 8.150 nan 0.000 0.438 247 V N -0.331 119.295 119.914 -0.480 0.000 2.841 247 V HA 0.740 4.964 4.120 0.172 0.000 0.310 247 V C -0.463 175.340 176.094 -0.486 0.000 1.090 247 V CA -0.885 61.123 62.300 -0.487 0.000 0.930 247 V CB 1.261 32.674 31.823 -0.684 0.000 1.014 247 V HN 0.640 nan 8.190 nan 0.000 0.425 248 V N 4.536 124.255 119.914 -0.325 0.000 2.432 248 V HA 0.541 4.765 4.120 0.172 0.000 0.271 248 V C 0.347 176.235 176.094 -0.344 0.000 1.046 248 V CA 0.025 62.147 62.300 -0.297 0.000 0.945 248 V CB 1.155 32.875 31.823 -0.172 0.000 0.992 248 V HN 1.065 nan 8.190 nan 0.000 0.471 249 V N 4.182 123.841 119.914 -0.424 0.000 2.680 249 V HA 0.727 4.950 4.120 0.172 0.000 0.309 249 V C -2.797 173.182 176.094 -0.192 0.000 1.052 249 V CA -2.992 59.042 62.300 -0.444 0.000 0.908 249 V CB 1.947 33.250 31.823 -0.868 0.000 1.001 249 V HN 0.646 nan 8.190 nan 0.000 0.431 250 P HA 0.230 nan 4.420 nan 0.000 0.271 250 P C 0.014 177.329 177.300 0.025 0.000 1.226 250 P CA 0.345 63.452 63.100 0.012 0.000 0.765 250 P CB 0.531 32.268 31.700 0.061 0.000 0.835 251 S N 2.720 118.439 115.700 0.031 0.000 2.563 251 S HA 0.265 4.838 4.470 0.172 0.000 0.294 251 S C 1.649 176.295 174.600 0.076 0.000 1.279 251 S CA 1.289 59.522 58.200 0.055 0.000 1.069 251 S CB -0.609 62.616 63.200 0.041 0.000 0.828 251 S HN 0.907 nan 8.310 nan 0.000 0.497 252 G N 3.019 111.877 108.800 0.097 0.000 2.195 252 G HA2 -0.222 3.841 3.960 0.172 0.000 0.246 252 G HA3 -0.222 3.841 3.960 0.172 0.000 0.246 252 G C 0.267 175.239 174.900 0.120 0.000 0.984 252 G CA 0.238 45.397 45.100 0.098 0.000 0.633 252 G HN 0.679 nan 8.290 nan 0.000 0.525 253 E N 0.012 120.297 120.200 0.142 0.000 2.501 253 E HA 0.256 4.710 4.350 0.172 0.000 0.200 253 E C 1.571 178.347 176.600 0.294 0.000 1.016 253 E CA 0.037 56.555 56.400 0.197 0.000 0.921 253 E CB 0.230 30.061 29.700 0.217 0.000 1.034 253 E HN 0.524 nan 8.360 nan 0.000 0.468 254 E N 1.013 121.361 120.200 0.246 0.000 2.097 254 E HA -0.212 4.242 4.350 0.172 0.000 0.196 254 E C 1.663 178.501 176.600 0.396 0.000 1.000 254 E CA 1.044 57.621 56.400 0.296 0.000 0.804 254 E CB 0.061 29.983 29.700 0.371 0.000 0.740 254 E HN 0.097 nan 8.360 nan 0.000 0.454 255 Q N 0.069 120.052 119.800 0.304 0.000 2.500 255 Q HA -0.030 4.414 4.340 0.172 0.000 0.213 255 Q C 1.454 177.588 176.000 0.223 0.000 0.974 255 Q CA 0.688 56.638 55.803 0.244 0.000 0.918 255 Q CB 0.067 28.898 28.738 0.154 0.000 0.980 255 Q HN 0.333 nan 8.270 nan 0.000 0.505 256 R N -0.805 119.842 120.500 0.245 0.000 2.275 256 R HA 0.038 4.482 4.340 0.172 0.000 0.199 256 R C -0.081 176.236 176.300 0.027 0.000 0.989 256 R CA 0.193 56.349 56.100 0.094 0.000 1.016 256 R CB 0.294 30.588 30.300 -0.009 0.000 0.918 256 R HN 0.160 nan 8.270 nan 0.000 0.473 257 Y N 0.969 121.397 120.300 0.213 0.000 2.330 257 Y HA 0.170 4.823 4.550 0.172 0.000 0.336 257 Y C 0.535 176.719 175.900 0.475 0.000 1.036 257 Y CA -0.607 57.695 58.100 0.337 0.000 1.125 257 Y CB 1.723 40.315 38.460 0.220 0.000 1.194 257 Y HN -0.121 nan 8.280 nan 0.000 0.469 258 T N -0.337 114.557 114.554 0.566 0.000 2.841 258 T HA 0.408 4.862 4.350 0.172 0.000 0.285 258 T C -0.748 173.956 174.700 0.006 0.000 0.991 258 T CA -0.852 61.397 62.100 0.249 0.000 0.966 258 T CB 0.803 69.748 68.868 0.128 0.000 0.962 258 T HN 0.778 nan 8.240 nan 0.000 0.438 259 c N 5.131 123.391 118.600 -0.567 0.000 2.369 259 c HA 0.524 5.197 4.570 0.172 0.000 0.358 259 c C -0.141 173.585 174.090 -0.607 0.000 1.274 259 c CA -0.373 55.384 56.329 -0.953 0.000 1.935 259 c CB -0.903 40.780 42.510 -1.378 0.000 2.431 259 c HN 0.981 nan 8.230 nan 0.000 0.545 260 H N 4.251 123.138 119.070 -0.305 0.000 2.481 260 H HA 0.521 5.180 4.556 0.172 0.000 0.333 260 H C -0.819 174.417 175.328 -0.153 0.000 1.066 260 H CA -0.309 55.641 56.048 -0.163 0.000 1.209 260 H CB 1.842 31.546 29.762 -0.096 0.000 1.445 260 H HN 0.551 nan 8.280 nan 0.000 0.488 261 V N 4.245 124.135 119.914 -0.040 0.000 2.407 261 V HA 0.206 4.430 4.120 0.172 0.000 0.291 261 V C -0.258 175.822 176.094 -0.024 0.000 1.018 261 V CA -0.773 61.491 62.300 -0.060 0.000 0.842 261 V CB 1.748 33.523 31.823 -0.080 0.000 0.996 261 V HN 0.722 nan 8.190 nan 0.000 0.426 262 Q N 4.216 123.997 119.800 -0.031 0.000 2.333 262 Q HA 0.589 5.032 4.340 0.172 0.000 0.268 262 Q C -1.025 174.975 176.000 0.000 0.000 1.007 262 Q CA -0.469 55.325 55.803 -0.015 0.000 0.810 262 Q CB 2.213 30.934 28.738 -0.028 0.000 1.264 262 Q HN 0.820 nan 8.270 nan 0.000 0.452 263 H N 1.574 120.588 119.070 -0.093 0.000 3.085 263 H HA 0.028 4.687 4.556 0.172 0.000 0.356 263 H C 0.123 175.429 175.328 -0.037 0.000 1.178 263 H CA -0.196 55.793 56.048 -0.098 0.000 1.214 263 H CB 1.636 31.306 29.762 -0.152 0.000 1.881 263 H HN 0.880 nan 8.280 nan 0.000 0.538 264 E N 2.002 121.922 120.200 -0.467 0.000 2.209 264 E HA -0.097 4.356 4.350 0.172 0.000 0.196 264 E C 1.374 177.992 176.600 0.030 0.000 0.993 264 E CA 1.209 57.491 56.400 -0.197 0.000 0.819 264 E CB -0.126 29.425 29.700 -0.248 0.000 0.745 264 E HN 0.657 nan 8.360 nan 0.000 0.477 265 G N 1.286 110.247 108.800 0.267 0.000 2.744 265 G HA2 0.028 4.091 3.960 0.172 0.000 0.211 265 G HA3 0.028 4.091 3.960 0.172 0.000 0.211 265 G C 0.664 175.681 174.900 0.195 0.000 1.143 265 G CA -0.189 45.083 45.100 0.286 0.000 0.788 265 G HN 0.066 nan 8.290 nan 0.000 0.534 266 L N 0.718 122.047 121.223 0.177 0.000 2.331 266 L HA 0.232 4.675 4.340 0.172 0.000 0.278 266 L C -0.925 175.987 176.870 0.070 0.000 1.106 266 L CA -1.676 53.228 54.840 0.106 0.000 0.824 266 L CB 1.686 43.798 42.059 0.088 0.000 1.142 266 L HN -0.049 nan 8.230 nan 0.000 0.443 267 P HA -0.108 nan 4.420 nan 0.000 0.215 267 P C -0.393 176.927 177.300 0.032 0.000 1.157 267 P CA 1.389 64.513 63.100 0.041 0.000 0.874 267 P CB 0.257 31.978 31.700 0.036 0.000 0.790 268 K N -2.467 117.952 120.400 0.032 0.000 2.508 268 K HA 0.446 4.870 4.320 0.172 0.000 0.260 268 K C -2.818 173.797 176.600 0.026 0.000 0.949 268 K CA -2.363 53.939 56.287 0.025 0.000 0.834 268 K CB 1.111 33.623 32.500 0.021 0.000 1.365 268 K HN -0.297 nan 8.250 nan 0.000 0.437 269 P HA 0.053 nan 4.420 nan 0.000 0.266 269 P C -0.882 176.429 177.300 0.019 0.000 1.193 269 P CA 0.053 63.169 63.100 0.026 0.000 0.770 269 P CB 0.404 32.125 31.700 0.035 0.000 0.836 270 L N 1.872 123.095 121.223 -0.001 0.000 2.334 270 L HA 0.483 4.926 4.340 0.172 0.000 0.275 270 L C 0.392 177.195 176.870 -0.112 0.000 1.036 270 L CA -0.265 54.553 54.840 -0.037 0.000 0.807 270 L CB 1.470 43.507 42.059 -0.037 0.000 1.231 270 L HN 0.248 nan 8.230 nan 0.000 0.438 271 T N 3.415 117.877 114.554 -0.154 0.000 2.892 271 T HA 0.576 5.030 4.350 0.172 0.000 0.311 271 T C -0.463 174.110 174.700 -0.212 0.000 1.033 271 T CA -0.383 61.517 62.100 -0.334 0.000 0.991 271 T CB 0.854 69.576 68.868 -0.243 0.000 0.981 271 T HN 0.137 nan 8.240 nan 0.000 0.457 272 L N 3.070 124.148 121.223 -0.243 0.000 2.334 272 L HA 0.681 5.124 4.340 0.172 0.000 0.272 272 L C 0.492 177.349 176.870 -0.022 0.000 1.020 272 L CA -0.600 54.180 54.840 -0.101 0.000 0.812 272 L CB 1.413 43.423 42.059 -0.082 0.000 1.264 272 L HN 0.371 nan 8.230 nan 0.000 0.439 273 R N 0.536 121.089 120.500 0.090 0.000 2.807 273 R HA 0.258 4.701 4.340 0.172 0.000 0.276 273 R C -1.266 175.222 176.300 0.312 0.000 0.979 273 R CA -0.796 55.434 56.100 0.218 0.000 0.928 273 R CB 1.962 32.354 30.300 0.152 0.000 1.191 273 R HN 0.707 nan 8.270 nan 0.000 0.471 274 W N 3.457 124.895 121.300 0.230 0.000 2.347 274 W HA -0.000 4.763 4.660 0.172 0.000 0.333 274 W C -1.096 175.487 176.519 0.107 0.000 1.383 274 W CA 0.470 57.926 57.345 0.185 0.000 1.283 274 W CB 0.563 30.140 29.460 0.195 0.000 1.253 274 W HN 0.552 nan 8.180 nan 0.000 0.563 275 E N 7.727 127.563 120.200 -0.607 0.000 2.437 275 E HA 0.207 4.660 4.350 0.172 0.000 0.238 275 E C -1.743 174.146 176.600 -1.186 0.000 0.969 275 E CA -1.601 54.362 56.400 -0.728 0.000 0.759 275 E CB 1.204 30.733 29.700 -0.286 0.000 1.283 275 E HN 0.295 nan 8.360 nan 0.000 0.416 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.535 63.100 -0.942 0.000 0.800 276 P CB 0.000 31.380 31.700 -0.533 0.000 0.726