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 3lng_1_B DATA FIRST_RESID 2 DATA SEQUENCE WVIPPISCPE NEKGEFPKNL VQIKSNRDKE TKVFYSITGQ GADKPPVGVF DATA SEQUENCE IIERETGWLK VTQPLDREAI AKYILYSHAV SSNGEAVEDP MEIVITVTDQ DATA SEQUENCE NDNRPEFTQE VFEGSVAEGA VPGTSVMKVS ATDADDDVNT YNAAIAYTIV DATA SEQUENCE SQDPELPHKN MFTVNRDTGV ISVLTSGLDR ESYPTYTLVV QAADLQGEGL DATA SEQUENCE STTAKAVITV KD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.487 176.519 -0.053 0.000 1.175 2 W CA 0.000 57.315 57.345 -0.051 0.000 1.226 2 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 3 V N 3.596 123.498 119.914 -0.019 0.000 2.788 3 V HA 0.142 4.242 4.120 -0.032 0.000 0.307 3 V C 0.063 176.003 176.094 -0.258 0.000 1.069 3 V CA 0.373 62.575 62.300 -0.164 0.000 1.173 3 V CB 0.885 32.666 31.823 -0.070 0.000 0.925 3 V HN 0.094 nan 8.190 nan 0.000 0.492 4 I N 6.252 126.634 120.570 -0.314 0.000 2.498 4 I HA 0.697 4.848 4.170 -0.032 0.000 0.290 4 I C -2.049 173.940 176.117 -0.213 0.000 1.032 4 I CA -2.238 58.889 61.300 -0.288 0.000 1.073 4 I CB 2.006 39.777 38.000 -0.382 0.000 1.251 4 I HN 0.673 nan 8.210 nan 0.000 0.426 5 P HA 0.458 nan 4.420 nan 0.000 0.276 5 P C -2.780 174.439 177.300 -0.136 0.000 1.252 5 P CA -1.386 61.637 63.100 -0.127 0.000 0.802 5 P CB -0.278 31.363 31.700 -0.098 0.000 1.035 6 P HA 0.138 nan 4.420 nan 0.000 0.267 6 P C -0.283 176.960 177.300 -0.096 0.000 1.201 6 P CA 0.661 63.698 63.100 -0.105 0.000 0.775 6 P CB 0.294 31.948 31.700 -0.077 0.000 0.854 7 I N 0.897 121.407 120.570 -0.099 0.000 2.569 7 I HA 0.298 4.449 4.170 -0.032 0.000 0.296 7 I C -0.013 176.076 176.117 -0.047 0.000 1.028 7 I CA -0.456 60.794 61.300 -0.083 0.000 1.082 7 I CB 2.122 40.047 38.000 -0.126 0.000 1.264 7 I HN 0.202 nan 8.210 nan 0.000 0.429 8 S N 3.461 119.152 115.700 -0.015 0.000 2.536 8 S HA 0.568 5.018 4.470 -0.032 0.000 0.298 8 S C -1.296 173.333 174.600 0.048 0.000 1.083 8 S CA -0.529 57.681 58.200 0.017 0.000 0.995 8 S CB 2.158 65.365 63.200 0.012 0.000 1.058 8 S HN 0.699 nan 8.310 nan 0.000 0.488 9 C N 3.854 123.205 119.300 0.085 0.000 2.608 9 C HA 0.691 5.131 4.460 -0.032 0.000 0.325 9 C C -2.894 172.157 174.990 0.102 0.000 1.147 9 C CA -1.908 57.175 59.018 0.108 0.000 1.359 9 C CB 1.061 28.909 27.740 0.180 0.000 1.912 9 C HN 0.592 nan 8.230 nan 0.000 0.466 10 P HA 0.230 nan 4.420 nan 0.000 0.272 10 P C -0.755 176.601 177.300 0.092 0.000 1.223 10 P CA 0.140 63.282 63.100 0.071 0.000 0.784 10 P CB 0.432 32.162 31.700 0.051 0.000 0.923 11 E N 1.562 121.811 120.200 0.083 0.000 2.371 11 E HA 0.118 4.449 4.350 -0.032 0.000 0.257 11 E C -0.149 176.497 176.600 0.077 0.000 1.134 11 E CA -0.656 55.795 56.400 0.085 0.000 0.919 11 E CB -0.208 29.533 29.700 0.068 0.000 1.025 11 E HN 0.251 nan 8.360 nan 0.000 0.438 12 N N 0.145 118.892 118.700 0.079 0.000 2.714 12 N HA -0.171 4.549 4.740 -0.032 0.000 0.250 12 N C -1.002 174.569 175.510 0.102 0.000 1.117 12 N CA 1.230 54.327 53.050 0.078 0.000 0.719 12 N CB -1.325 37.193 38.487 0.052 0.000 1.081 12 N HN 0.620 nan 8.380 nan 0.000 0.557 13 E N 1.075 121.358 120.200 0.139 0.000 2.465 13 E HA -0.009 4.321 4.350 -0.032 0.000 0.260 13 E C 1.096 177.804 176.600 0.180 0.000 0.980 13 E CA 0.454 56.927 56.400 0.121 0.000 0.927 13 E CB 0.785 30.543 29.700 0.097 0.000 0.934 13 E HN 0.516 nan 8.360 nan 0.000 0.459 14 K N 0.798 121.248 120.400 0.083 0.000 2.419 14 K HA 0.721 5.021 4.320 -0.032 0.000 0.246 14 K C 0.560 177.147 176.600 -0.022 0.000 1.037 14 K CA -0.283 56.066 56.287 0.102 0.000 0.982 14 K CB 1.084 33.621 32.500 0.062 0.000 1.283 14 K HN 0.546 nan 8.250 nan 0.000 0.500 15 G N -0.184 108.620 108.800 0.007 0.000 2.447 15 G HA2 -0.091 3.849 3.960 -0.032 0.000 0.220 15 G HA3 -0.091 3.849 3.960 -0.032 0.000 0.220 15 G C -1.463 173.374 174.900 -0.106 0.000 1.261 15 G CA -0.727 44.319 45.100 -0.091 0.000 1.000 15 G HN 0.560 nan 8.290 nan 0.000 0.515 16 E N -0.121 119.977 120.200 -0.169 0.000 2.313 16 E HA 0.642 4.973 4.350 -0.032 0.000 0.276 16 E C -0.588 175.848 176.600 -0.272 0.000 1.031 16 E CA -0.057 56.280 56.400 -0.104 0.000 0.857 16 E CB 0.859 30.512 29.700 -0.077 0.000 1.040 16 E HN 0.306 nan 8.360 nan 0.000 0.408 17 F N 2.654 122.583 119.950 -0.035 0.000 2.507 17 F HA 0.375 4.889 4.527 -0.022 0.000 0.327 17 F C -1.306 174.471 175.800 -0.039 0.000 1.068 17 F CA -1.738 56.239 58.000 -0.040 0.000 0.965 17 F CB 0.869 39.843 39.000 -0.044 0.000 1.192 17 F HN 0.271 nan 8.300 nan 0.000 0.476 18 P HA 0.273 nan 4.420 nan 0.000 0.274 18 P C -1.601 175.680 177.300 -0.031 0.000 1.246 18 P CA -0.552 62.631 63.100 0.139 0.000 0.795 18 P CB 0.991 32.744 31.700 0.089 0.000 1.006 19 K N 1.244 121.621 120.400 -0.039 0.000 2.270 19 K HA 0.334 4.635 4.320 -0.032 0.000 0.255 19 K C -0.299 176.280 176.600 -0.035 0.000 0.936 19 K CA -0.821 55.396 56.287 -0.116 0.000 0.809 19 K CB 1.242 33.628 32.500 -0.189 0.000 1.131 19 K HN 0.295 nan 8.250 nan 0.000 0.427 20 N N 2.170 120.813 118.700 -0.095 0.000 2.492 20 N HA 0.061 4.781 4.740 -0.032 0.000 0.262 20 N C 0.515 176.075 175.510 0.084 0.000 1.202 20 N CA 0.207 53.227 53.050 -0.049 0.000 0.926 20 N CB 0.628 38.928 38.487 -0.312 0.000 1.078 20 N HN 0.483 nan 8.380 nan 0.000 0.454 21 L N 1.119 122.459 121.223 0.196 0.000 2.453 21 L HA 0.397 4.718 4.340 -0.032 0.000 0.190 21 L C 0.316 177.297 176.870 0.185 0.000 1.093 21 L CA 0.235 55.167 54.840 0.154 0.000 0.834 21 L CB 0.275 42.399 42.059 0.109 0.000 1.090 21 L HN 0.276 nan 8.230 nan 0.000 0.489 22 V N -0.669 119.386 119.914 0.234 0.000 3.236 22 V HA 0.202 4.303 4.120 -0.032 0.000 0.287 22 V C -1.721 174.221 176.094 -0.254 0.000 1.491 22 V CA -0.608 61.734 62.300 0.069 0.000 1.037 22 V CB 2.311 34.090 31.823 -0.073 0.000 1.160 22 V HN 0.236 nan 8.190 nan 0.000 0.453 23 Q N 4.201 123.491 119.800 -0.851 0.000 2.349 23 Q HA 0.481 4.802 4.340 -0.032 0.000 0.254 23 Q C -0.692 174.922 176.000 -0.642 0.000 0.980 23 Q CA -0.570 54.507 55.803 -1.210 0.000 0.924 23 Q CB 0.945 28.651 28.738 -1.720 0.000 1.209 23 Q HN 0.635 nan 8.270 nan 0.000 0.445 24 I N 3.425 123.667 120.570 -0.546 0.000 2.519 24 I HA 0.317 4.468 4.170 -0.032 0.000 0.287 24 I C 0.033 175.851 176.117 -0.498 0.000 1.047 24 I CA 0.144 61.177 61.300 -0.445 0.000 1.381 24 I CB 0.889 38.647 38.000 -0.404 0.000 1.417 24 I HN 0.640 nan 8.210 nan 0.000 0.540 25 K N 2.935 123.223 120.400 -0.186 0.000 2.542 25 K HA 0.401 4.702 4.320 -0.032 0.000 0.259 25 K C -1.368 175.376 176.600 0.239 0.000 0.932 25 K CA -0.349 55.912 56.287 -0.044 0.000 0.820 25 K CB 2.203 34.660 32.500 -0.071 0.000 1.345 25 K HN 0.655 nan 8.250 nan 0.000 0.432 26 S N 1.980 117.819 115.700 0.231 0.000 2.501 26 S HA 0.274 4.724 4.470 -0.032 0.000 0.301 26 S C 0.502 175.117 174.600 0.026 0.000 1.096 26 S CA -0.665 57.572 58.200 0.062 0.000 1.063 26 S CB 1.117 64.244 63.200 -0.121 0.000 1.042 26 S HN 0.701 nan 8.310 nan 0.000 0.494 27 N N 3.034 121.726 118.700 -0.013 0.000 2.104 27 N HA -0.057 4.664 4.740 -0.032 0.000 0.190 27 N C 1.281 176.774 175.510 -0.028 0.000 1.024 27 N CA 1.063 54.106 53.050 -0.012 0.000 0.853 27 N CB -0.375 38.103 38.487 -0.015 0.000 1.008 27 N HN 0.551 nan 8.380 nan 0.000 0.424 28 R N 1.045 121.508 120.500 -0.061 0.000 2.417 28 R HA -0.063 4.258 4.340 -0.032 0.000 0.220 28 R C 1.241 177.514 176.300 -0.045 0.000 1.128 28 R CA 0.401 56.464 56.100 -0.061 0.000 1.048 28 R CB -0.290 29.954 30.300 -0.095 0.000 0.835 28 R HN 0.264 nan 8.270 nan 0.000 0.483 29 D N 0.390 120.776 120.400 -0.024 0.000 2.263 29 D HA -0.180 4.440 4.640 -0.032 0.000 0.208 29 D C 1.529 177.820 176.300 -0.015 0.000 0.971 29 D CA 0.987 54.979 54.000 -0.013 0.000 0.867 29 D CB 0.242 41.058 40.800 0.027 0.000 0.929 29 D HN 0.214 nan 8.370 nan 0.000 0.492 30 K N 0.547 120.939 120.400 -0.013 0.000 2.062 30 K HA -0.072 4.229 4.320 -0.032 0.000 0.205 30 K C 1.841 178.434 176.600 -0.013 0.000 1.051 30 K CA 0.988 57.269 56.287 -0.011 0.000 0.941 30 K CB 0.210 32.705 32.500 -0.009 0.000 0.719 30 K HN 0.061 nan 8.250 nan 0.000 0.440 31 E N -0.564 119.626 120.200 -0.018 0.000 2.299 31 E HA -0.032 4.299 4.350 -0.032 0.000 0.193 31 E C 0.388 176.978 176.600 -0.016 0.000 0.998 31 E CA 0.583 56.973 56.400 -0.017 0.000 0.851 31 E CB 0.592 30.279 29.700 -0.020 0.000 0.795 31 E HN 0.143 nan 8.360 nan 0.000 0.492 32 T N -0.396 114.146 114.554 -0.021 0.000 2.769 32 T HA 0.204 4.534 4.350 -0.032 0.000 0.306 32 T C -1.840 172.847 174.700 -0.022 0.000 1.400 32 T CA -0.917 61.174 62.100 -0.015 0.000 1.007 32 T CB 1.656 70.515 68.868 -0.015 0.000 1.392 32 T HN -0.096 nan 8.240 nan 0.000 0.500 33 K N 2.509 122.908 120.400 -0.003 0.000 2.258 33 K HA 0.631 4.932 4.320 -0.032 0.000 0.284 33 K C -0.946 175.644 176.600 -0.017 0.000 1.051 33 K CA -0.527 55.747 56.287 -0.023 0.000 0.923 33 K CB 0.525 33.037 32.500 0.019 0.000 1.046 33 K HN 0.424 nan 8.250 nan 0.000 0.474 34 V N 5.091 124.905 119.914 -0.167 0.000 2.581 34 V HA 0.492 4.593 4.120 -0.032 0.000 0.303 34 V C -0.747 175.048 176.094 -0.500 0.000 1.041 34 V CA -0.850 61.296 62.300 -0.256 0.000 0.907 34 V CB 1.167 32.747 31.823 -0.404 0.000 0.994 34 V HN 0.584 nan 8.190 nan 0.000 0.442 35 F N 2.434 122.122 119.950 -0.436 0.000 2.495 35 F HA 0.705 5.213 4.527 -0.032 0.000 0.327 35 F C -0.422 175.149 175.800 -0.381 0.000 1.103 35 F CA -0.753 57.050 58.000 -0.328 0.000 0.949 35 F CB 1.617 40.545 39.000 -0.120 0.000 1.142 35 F HN 0.336 nan 8.300 nan 0.000 0.457 36 Y N 0.433 120.871 120.300 0.230 0.000 2.487 36 Y HA 0.710 5.241 4.550 -0.032 0.000 0.337 36 Y C 0.136 176.170 175.900 0.223 0.000 1.076 36 Y CA -0.721 57.507 58.100 0.212 0.000 1.115 36 Y CB 2.141 40.699 38.460 0.163 0.000 1.235 36 Y HN 0.466 nan 8.280 nan 0.000 0.468 37 S N 2.147 118.099 115.700 0.421 0.000 2.607 37 S HA 0.773 5.223 4.470 -0.032 0.000 0.273 37 S C -1.319 173.505 174.600 0.372 0.000 1.148 37 S CA -0.850 57.550 58.200 0.334 0.000 0.833 37 S CB 1.801 65.158 63.200 0.261 0.000 1.130 37 S HN 0.560 nan 8.310 nan 0.000 0.470 38 I N -0.380 120.374 120.570 0.307 0.000 2.730 38 I HA 0.863 5.013 4.170 -0.032 0.000 0.298 38 I C -0.482 175.811 176.117 0.292 0.000 1.089 38 I CA -0.698 60.779 61.300 0.295 0.000 1.041 38 I CB 2.336 40.441 38.000 0.175 0.000 1.235 38 I HN 0.667 nan 8.210 nan 0.000 0.423 39 T N 0.731 115.485 114.554 0.333 0.000 2.887 39 T HA 0.968 5.299 4.350 -0.032 0.000 0.292 39 T C 0.037 174.891 174.700 0.256 0.000 1.087 39 T CA -0.410 61.855 62.100 0.275 0.000 1.009 39 T CB 1.580 70.629 68.868 0.302 0.000 1.203 39 T HN 2.011 nan 8.240 nan 0.000 0.518 40 G N 0.463 109.386 108.800 0.205 0.000 2.479 40 G HA2 0.082 4.023 3.960 -0.032 0.000 0.686 40 G HA3 0.082 4.023 3.960 -0.032 0.000 0.686 40 G C -1.232 173.779 174.900 0.185 0.000 1.295 40 G CA -1.101 44.119 45.100 0.201 0.000 0.922 40 G HN 0.950 nan 8.290 nan 0.000 0.582 41 Q N 0.112 120.024 119.800 0.187 0.000 2.274 41 Q HA 0.407 4.727 4.340 -0.032 0.000 0.280 41 Q C 1.359 177.541 176.000 0.304 0.000 1.047 41 Q CA 1.295 57.217 55.803 0.198 0.000 0.907 41 Q CB 0.859 29.692 28.738 0.159 0.000 1.171 41 Q HN 2.419 nan 8.270 nan 0.000 0.381 42 G N 1.195 110.155 108.800 0.267 0.000 2.176 42 G HA2 -0.281 3.660 3.960 -0.032 0.000 0.232 42 G HA3 -0.281 3.660 3.960 -0.032 0.000 0.232 42 G C 0.356 175.370 174.900 0.190 0.000 0.986 42 G CA 0.233 45.493 45.100 0.266 0.000 0.643 42 G HN 0.759 nan 8.290 nan 0.000 0.522 43 A N 0.342 123.272 122.820 0.183 0.000 1.962 43 A HA 0.579 4.879 4.320 -0.032 0.000 0.202 43 A C 1.630 179.288 177.584 0.122 0.000 2.303 43 A CA 1.448 53.584 52.037 0.165 0.000 1.341 43 A CB -0.240 18.871 19.000 0.186 0.000 1.044 43 A HN 0.582 nan 8.150 nan 0.000 0.583 44 D N -0.001 120.472 120.400 0.122 0.000 2.367 44 D HA 0.158 4.779 4.640 -0.032 0.000 0.207 44 D C 0.431 176.779 176.300 0.079 0.000 1.034 44 D CA 0.443 54.499 54.000 0.092 0.000 0.861 44 D CB 0.150 41.002 40.800 0.088 0.000 0.943 44 D HN 0.355 nan 8.370 nan 0.000 0.515 45 K N 0.386 120.842 120.400 0.094 0.000 2.238 45 K HA 0.486 4.787 4.320 -0.032 0.000 0.239 45 K C -2.779 173.874 176.600 0.088 0.000 0.987 45 K CA -2.367 53.969 56.287 0.081 0.000 0.857 45 K CB 1.705 34.253 32.500 0.081 0.000 1.154 45 K HN -0.206 nan 8.250 nan 0.000 0.439 46 P HA -0.028 nan 4.420 nan 0.000 0.262 46 P C -2.465 174.896 177.300 0.101 0.000 1.182 46 P CA -0.612 62.530 63.100 0.069 0.000 0.761 46 P CB -0.200 31.529 31.700 0.049 0.000 0.795 47 P HA 0.028 nan 4.420 nan 0.000 0.281 47 P C -0.410 176.931 177.300 0.067 0.000 1.286 47 P CA 0.091 63.239 63.100 0.081 0.000 0.772 47 P CB 0.354 32.107 31.700 0.089 0.000 0.862 48 V N 3.729 123.670 119.914 0.044 0.000 2.599 48 V HA 0.234 4.335 4.120 -0.032 0.000 0.300 48 V C 1.783 177.881 176.094 0.007 0.000 1.034 48 V CA 1.655 63.978 62.300 0.038 0.000 1.115 48 V CB -0.324 31.518 31.823 0.030 0.000 0.934 48 V HN 1.022 nan 8.190 nan 0.000 0.485 49 G N 3.489 112.296 108.800 0.011 0.000 2.157 49 G HA2 -0.245 3.696 3.960 -0.032 0.000 0.248 49 G HA3 -0.245 3.696 3.960 -0.032 0.000 0.248 49 G C 0.531 175.368 174.900 -0.106 0.000 0.979 49 G CA 0.221 45.310 45.100 -0.018 0.000 0.650 49 G HN 0.672 nan 8.290 nan 0.000 0.529 50 V N -0.877 118.925 119.914 -0.187 0.000 2.392 50 V HA 0.102 4.202 4.120 -0.032 0.000 0.249 50 V C 1.254 176.897 176.094 -0.752 0.000 1.059 50 V CA 1.940 63.948 62.300 -0.487 0.000 1.051 50 V CB -0.481 30.973 31.823 -0.616 0.000 0.658 50 V HN 0.350 nan 8.190 nan 0.000 0.455 51 F N -0.232 119.653 119.950 -0.109 0.000 2.520 51 F HA 0.717 5.224 4.527 -0.033 0.000 0.322 51 F C -0.060 175.738 175.800 -0.004 0.000 1.103 51 F CA -1.262 56.697 58.000 -0.069 0.000 0.926 51 F CB 1.535 40.467 39.000 -0.113 0.000 1.154 51 F HN -0.066 nan 8.300 nan 0.000 0.453 52 I N 1.075 121.769 120.570 0.207 0.000 3.042 52 I HA 0.755 4.905 4.170 -0.032 0.000 0.310 52 I C -1.717 174.504 176.117 0.175 0.000 1.117 52 I CA -1.078 60.317 61.300 0.158 0.000 1.003 52 I CB 2.840 40.907 38.000 0.111 0.000 1.228 52 I HN 0.652 nan 8.210 nan 0.000 0.443 53 I N 1.986 122.657 120.570 0.168 0.000 2.569 53 I HA 0.350 4.500 4.170 -0.032 0.000 0.290 53 I C -0.441 175.791 176.117 0.191 0.000 1.088 53 I CA -0.381 61.026 61.300 0.178 0.000 1.047 53 I CB 2.219 40.318 38.000 0.165 0.000 1.237 53 I HN 0.714 nan 8.210 nan 0.000 0.421 54 E N 6.661 126.986 120.200 0.208 0.000 2.351 54 E HA 0.037 4.368 4.350 -0.032 0.000 0.266 54 E C 0.742 177.480 176.600 0.229 0.000 1.031 54 E CA -0.117 56.406 56.400 0.205 0.000 0.911 54 E CB 0.808 30.644 29.700 0.228 0.000 0.986 54 E HN 0.553 nan 8.360 nan 0.000 0.446 55 R N 3.477 124.108 120.500 0.219 0.000 2.120 55 R HA -0.161 4.160 4.340 -0.032 0.000 0.234 55 R C 0.961 177.370 176.300 0.181 0.000 1.123 55 R CA 1.310 57.567 56.100 0.262 0.000 0.975 55 R CB 0.060 30.540 30.300 0.301 0.000 0.866 55 R HN 0.497 nan 8.270 nan 0.000 0.446 56 E N 0.501 120.753 120.200 0.086 0.000 2.132 56 E HA -0.048 4.283 4.350 -0.032 0.000 0.193 56 E C 1.988 178.652 176.600 0.107 0.000 0.951 56 E CA 1.322 57.682 56.400 -0.067 0.000 0.843 56 E CB 0.301 29.924 29.700 -0.129 0.000 0.807 56 E HN 0.533 nan 8.360 nan 0.000 0.467 57 T N -2.367 112.278 114.554 0.151 0.000 2.942 57 T HA 0.080 4.411 4.350 -0.032 0.000 0.265 57 T C 1.620 176.315 174.700 -0.008 0.000 1.062 57 T CA 0.944 63.128 62.100 0.140 0.000 1.139 57 T CB 0.199 69.248 68.868 0.302 0.000 0.883 57 T HN 0.300 nan 8.240 nan 0.000 0.468 58 G N 0.230 109.043 108.800 0.021 0.000 2.131 58 G HA2 -0.195 3.745 3.960 -0.032 0.000 0.223 58 G HA3 -0.195 3.745 3.960 -0.032 0.000 0.223 58 G C -0.226 174.508 174.900 -0.277 0.000 0.990 58 G CA -0.303 44.607 45.100 -0.318 0.000 0.671 58 G HN 0.600 nan 8.290 nan 0.000 0.521 59 W N 0.785 122.056 121.300 -0.049 0.000 2.546 59 W HA 0.589 5.242 4.660 -0.011 0.000 0.323 59 W C 1.114 177.628 176.519 -0.009 0.000 1.272 59 W CA -0.742 56.583 57.345 -0.033 0.000 1.404 59 W CB 0.472 29.927 29.460 -0.008 0.000 1.411 59 W HN 0.132 nan 8.180 nan 0.000 0.480 60 L N 5.446 126.784 121.223 0.190 0.000 2.455 60 L HA 0.177 4.498 4.340 -0.032 0.000 0.272 60 L C 0.015 177.026 176.870 0.235 0.000 1.174 60 L CA 0.614 55.546 54.840 0.154 0.000 0.869 60 L CB 0.308 42.383 42.059 0.027 0.000 1.130 60 L HN 0.415 nan 8.230 nan 0.000 0.474 61 K N 3.110 123.646 120.400 0.228 0.000 2.477 61 K HA 0.456 4.756 4.320 -0.032 0.000 0.255 61 K C -1.425 175.354 176.600 0.298 0.000 0.952 61 K CA -0.725 55.694 56.287 0.220 0.000 0.826 61 K CB 2.937 35.526 32.500 0.149 0.000 1.331 61 K HN 0.294 nan 8.250 nan 0.000 0.437 62 V N 1.936 122.003 119.914 0.256 0.000 2.481 62 V HA 0.221 4.321 4.120 -0.032 0.000 0.286 62 V C 0.805 176.968 176.094 0.115 0.000 1.042 62 V CA 0.177 62.534 62.300 0.095 0.000 0.928 62 V CB 1.451 33.355 31.823 0.135 0.000 0.986 62 V HN 1.025 nan 8.190 nan 0.000 0.462 63 T N 2.522 117.047 114.554 -0.049 0.000 3.023 63 T HA 0.300 4.631 4.350 -0.032 0.000 0.253 63 T C 0.238 174.795 174.700 -0.239 0.000 1.038 63 T CA 0.437 62.541 62.100 0.007 0.000 0.962 63 T CB -0.078 68.742 68.868 -0.079 0.000 1.018 63 T HN 0.869 nan 8.240 nan 0.000 0.521 64 Q N -0.265 119.260 119.800 -0.458 0.000 2.522 64 Q HA 0.623 4.944 4.340 -0.032 0.000 0.285 64 Q C -3.428 172.210 176.000 -0.603 0.000 0.982 64 Q CA -2.458 52.763 55.803 -0.969 0.000 0.805 64 Q CB 0.765 29.181 28.738 -0.536 0.000 1.457 64 Q HN -0.079 nan 8.270 nan 0.000 0.394 65 P HA 0.110 nan 4.420 nan 0.000 0.269 65 P C -0.863 176.410 177.300 -0.045 0.000 1.209 65 P CA 0.019 63.093 63.100 -0.045 0.000 0.776 65 P CB 0.463 32.154 31.700 -0.016 0.000 0.876 66 L N 1.634 122.887 121.223 0.049 0.000 2.358 66 L HA 0.529 4.850 4.340 -0.032 0.000 0.268 66 L C 0.344 177.257 176.870 0.072 0.000 1.032 66 L CA -0.477 54.407 54.840 0.072 0.000 0.805 66 L CB 1.003 43.153 42.059 0.151 0.000 1.253 66 L HN 0.279 nan 8.230 nan 0.000 0.452 67 D N 0.263 120.711 120.400 0.079 0.000 2.440 67 D HA 0.172 4.792 4.640 -0.032 0.000 0.252 67 D C 0.655 176.984 176.300 0.049 0.000 1.180 67 D CA -0.443 53.588 54.000 0.051 0.000 0.894 67 D CB 1.108 41.925 40.800 0.029 0.000 1.111 67 D HN 0.358 nan 8.370 nan 0.000 0.544 68 R N 2.088 122.615 120.500 0.046 0.000 2.200 68 R HA -0.141 4.180 4.340 -0.032 0.000 0.234 68 R C 0.364 176.666 176.300 0.003 0.000 1.127 68 R CA 1.299 57.416 56.100 0.028 0.000 0.989 68 R CB 0.416 30.733 30.300 0.028 0.000 0.869 68 R HN 0.322 nan 8.270 nan 0.000 0.459 69 E N -0.823 119.379 120.200 0.004 0.000 2.481 69 E HA 0.037 4.368 4.350 -0.032 0.000 0.195 69 E C 1.135 177.728 176.600 -0.011 0.000 1.047 69 E CA 0.738 57.135 56.400 -0.006 0.000 0.867 69 E CB 0.436 30.134 29.700 -0.003 0.000 0.858 69 E HN 0.390 nan 8.360 nan 0.000 0.513 70 A N 0.102 122.917 122.820 -0.009 0.000 1.909 70 A HA 0.308 4.609 4.320 -0.032 0.000 0.209 70 A C 0.678 178.233 177.584 -0.048 0.000 1.247 70 A CA 0.389 52.416 52.037 -0.017 0.000 0.660 70 A CB 0.488 19.488 19.000 -0.001 0.000 0.910 70 A HN 0.135 nan 8.150 nan 0.000 0.465 71 I N -1.032 119.498 120.570 -0.067 0.000 2.500 71 I HA 0.418 4.569 4.170 -0.032 0.000 0.286 71 I C 0.568 176.588 176.117 -0.162 0.000 1.063 71 I CA -0.347 60.840 61.300 -0.188 0.000 1.062 71 I CB 2.205 39.982 38.000 -0.372 0.000 1.223 71 I HN 0.195 nan 8.210 nan 0.000 0.435 72 A N 5.408 128.141 122.820 -0.144 0.000 2.169 72 A HA 0.244 4.544 4.320 -0.032 0.000 0.210 72 A C 0.732 178.274 177.584 -0.070 0.000 1.168 72 A CA 0.613 52.608 52.037 -0.070 0.000 0.813 72 A CB 0.323 19.295 19.000 -0.047 0.000 0.861 72 A HN 0.617 nan 8.150 nan 0.000 0.481 73 K N -0.448 119.850 120.400 -0.171 0.000 2.535 73 K HA 0.512 4.813 4.320 -0.032 0.000 0.251 73 K C -2.187 174.274 176.600 -0.231 0.000 0.942 73 K CA -0.529 55.691 56.287 -0.112 0.000 0.798 73 K CB 1.258 33.715 32.500 -0.070 0.000 1.267 73 K HN 0.170 nan 8.250 nan 0.000 0.434 74 Y N 3.423 123.735 120.300 0.019 0.000 2.377 74 Y HA 0.456 4.988 4.550 -0.030 0.000 0.339 74 Y C 0.072 175.941 175.900 -0.051 0.000 1.011 74 Y CA -0.819 57.295 58.100 0.023 0.000 1.093 74 Y CB 1.445 39.953 38.460 0.081 0.000 1.201 74 Y HN 0.327 nan 8.280 nan 0.000 0.455 75 I N 5.249 125.889 120.570 0.116 0.000 2.330 75 I HA 0.318 4.468 4.170 -0.032 0.000 0.286 75 I C -0.653 175.495 176.117 0.051 0.000 1.025 75 I CA -0.098 61.218 61.300 0.026 0.000 1.197 75 I CB 0.354 38.378 38.000 0.039 0.000 1.358 75 I HN 0.393 nan 8.210 nan 0.000 0.467 76 L N 5.908 127.080 121.223 -0.086 0.000 2.313 76 L HA 0.579 4.900 4.340 -0.032 0.000 0.268 76 L C -1.222 175.525 176.870 -0.204 0.000 1.010 76 L CA -1.044 53.779 54.840 -0.028 0.000 0.814 76 L CB 1.843 43.856 42.059 -0.076 0.000 1.304 76 L HN 0.372 nan 8.230 nan 0.000 0.441 77 Y N -0.386 119.900 120.300 -0.023 0.000 2.406 77 Y HA 0.306 4.836 4.550 -0.032 0.000 0.340 77 Y C 0.112 175.919 175.900 -0.155 0.000 0.975 77 Y CA -0.665 57.370 58.100 -0.108 0.000 1.056 77 Y CB 2.400 40.813 38.460 -0.078 0.000 1.210 77 Y HN 0.528 nan 8.280 nan 0.000 0.448 78 S N 2.788 118.420 115.700 -0.112 0.000 2.565 78 S HA 0.597 5.047 4.470 -0.032 0.000 0.290 78 S C -1.070 173.520 174.600 -0.017 0.000 1.150 78 S CA -0.756 57.438 58.200 -0.010 0.000 1.058 78 S CB 1.145 64.321 63.200 -0.039 0.000 1.032 78 S HN 0.642 nan 8.310 nan 0.000 0.510 79 H N 0.244 119.564 119.070 0.416 0.000 2.690 79 H HA 0.693 5.229 4.556 -0.033 0.000 0.368 79 H C -0.845 174.700 175.328 0.362 0.000 1.150 79 H CA -0.764 55.504 56.048 0.366 0.000 1.174 79 H CB 2.115 32.012 29.762 0.225 0.000 1.684 79 H HN 0.912 nan 8.280 nan 0.000 0.538 80 A N 2.913 125.908 122.820 0.292 0.000 2.410 80 A HA 0.523 4.824 4.320 -0.032 0.000 0.289 80 A C -0.874 176.692 177.584 -0.029 0.000 1.200 80 A CA -0.545 51.525 52.037 0.056 0.000 0.751 80 A CB 0.504 19.426 19.000 -0.130 0.000 1.161 80 A HN 0.325 nan 8.150 nan 0.000 0.459 81 V N 2.548 122.445 119.914 -0.029 0.000 2.495 81 V HA 0.596 4.697 4.120 -0.032 0.000 0.298 81 V C 0.793 176.885 176.094 -0.003 0.000 1.031 81 V CA -0.229 62.062 62.300 -0.014 0.000 0.871 81 V CB 1.726 33.550 31.823 0.002 0.000 0.988 81 V HN 1.077 nan 8.190 nan 0.000 0.432 82 S N 3.005 118.697 115.700 -0.014 0.000 2.661 82 S HA 0.184 4.635 4.470 -0.032 0.000 0.265 82 S C 1.434 176.056 174.600 0.036 0.000 1.225 82 S CA 0.219 58.434 58.200 0.025 0.000 0.986 82 S CB 1.211 64.405 63.200 -0.009 0.000 1.008 82 S HN 1.003 nan 8.310 nan 0.000 0.565 83 S N 1.194 116.938 115.700 0.073 0.000 2.447 83 S HA -0.162 4.289 4.470 -0.032 0.000 0.233 83 S C 1.442 176.018 174.600 -0.041 0.000 1.006 83 S CA 0.933 59.138 58.200 0.008 0.000 0.957 83 S CB -1.047 62.203 63.200 0.084 0.000 0.773 83 S HN 0.913 nan 8.310 nan 0.000 0.507 84 N N 1.963 120.649 118.700 -0.024 0.000 2.550 84 N HA 0.126 4.847 4.740 -0.032 0.000 0.186 84 N C 1.241 176.724 175.510 -0.044 0.000 1.110 84 N CA 0.878 53.909 53.050 -0.032 0.000 0.912 84 N CB -0.982 37.492 38.487 -0.021 0.000 0.968 84 N HN 0.646 nan 8.380 nan 0.000 0.448 85 G N -0.811 107.956 108.800 -0.055 0.000 2.132 85 G HA2 -0.225 3.716 3.960 -0.032 0.000 0.234 85 G HA3 -0.225 3.716 3.960 -0.032 0.000 0.234 85 G C -0.758 174.117 174.900 -0.042 0.000 0.989 85 G CA -0.020 45.044 45.100 -0.060 0.000 0.676 85 G HN 0.400 nan 8.290 nan 0.000 0.522 86 E N 0.294 120.473 120.200 -0.035 0.000 2.156 86 E HA 0.613 4.944 4.350 -0.032 0.000 0.279 86 E C 0.646 177.230 176.600 -0.027 0.000 0.965 86 E CA 0.058 56.441 56.400 -0.028 0.000 0.789 86 E CB 1.489 31.173 29.700 -0.026 0.000 1.098 86 E HN 0.829 nan 8.360 nan 0.000 0.397 87 A N 2.455 125.266 122.820 -0.015 0.000 2.566 87 A HA 0.097 4.397 4.320 -0.032 0.000 0.245 87 A C 1.131 178.691 177.584 -0.039 0.000 1.056 87 A CA 0.060 52.093 52.037 -0.006 0.000 0.757 87 A CB -0.102 18.915 19.000 0.028 0.000 0.979 87 A HN 0.497 nan 8.150 nan 0.000 0.508 88 V N -0.983 118.883 119.914 -0.079 0.000 3.578 88 V HA 0.341 4.441 4.120 -0.032 0.000 0.290 88 V C 0.248 176.216 176.094 -0.210 0.000 1.376 88 V CA 0.149 62.374 62.300 -0.125 0.000 1.083 88 V CB -0.606 31.139 31.823 -0.130 0.000 0.911 88 V HN 0.685 nan 8.190 nan 0.000 0.433 89 E N 0.301 120.362 120.200 -0.231 0.000 2.433 89 E HA 0.466 4.797 4.350 -0.032 0.000 0.273 89 E C -1.485 175.080 176.600 -0.058 0.000 0.950 89 E CA -0.650 55.552 56.400 -0.330 0.000 0.796 89 E CB 1.907 31.067 29.700 -0.901 0.000 1.330 89 E HN 0.206 nan 8.360 nan 0.000 0.455 90 D N 1.753 122.187 120.400 0.056 0.000 2.304 90 D HA 0.274 4.894 4.640 -0.032 0.000 0.250 90 D C -2.239 174.251 176.300 0.318 0.000 1.107 90 D CA -1.413 52.688 54.000 0.168 0.000 0.885 90 D CB 0.702 41.596 40.800 0.157 0.000 1.192 90 D HN -0.094 nan 8.370 nan 0.000 0.436 91 P HA -0.009 nan 4.420 nan 0.000 0.262 91 P C -0.303 177.179 177.300 0.303 0.000 1.182 91 P CA 0.271 63.493 63.100 0.204 0.000 0.761 91 P CB 0.403 32.138 31.700 0.058 0.000 0.795 92 M N 2.608 122.329 119.600 0.202 0.000 2.205 92 M HA 0.201 4.661 4.480 -0.032 0.000 0.344 92 M C 0.218 176.332 176.300 -0.309 0.000 1.085 92 M CA -0.642 54.601 55.300 -0.096 0.000 1.001 92 M CB 0.901 33.100 32.600 -0.670 0.000 1.626 92 M HN 0.270 nan 8.290 nan 0.000 0.442 93 E N 4.929 124.867 120.200 -0.436 0.000 2.417 93 E HA 0.165 4.496 4.350 -0.032 0.000 0.261 93 E C -1.394 174.843 176.600 -0.605 0.000 1.000 93 E CA 0.136 55.982 56.400 -0.923 0.000 0.919 93 E CB 0.568 29.908 29.700 -0.600 0.000 0.955 93 E HN 0.638 nan 8.360 nan 0.000 0.455 94 I N 4.909 125.123 120.570 -0.594 0.000 2.389 94 I HA 0.205 4.356 4.170 -0.032 0.000 0.288 94 I C -0.674 175.254 176.117 -0.316 0.000 0.999 94 I CA -0.978 60.085 61.300 -0.396 0.000 1.129 94 I CB 1.801 39.588 38.000 -0.355 0.000 1.288 94 I HN 0.228 nan 8.210 nan 0.000 0.444 95 V N 7.463 127.231 119.914 -0.243 0.000 2.350 95 V HA 0.404 4.505 4.120 -0.032 0.000 0.276 95 V C 0.184 176.193 176.094 -0.142 0.000 1.028 95 V CA -0.360 61.842 62.300 -0.163 0.000 0.860 95 V CB 1.471 33.219 31.823 -0.125 0.000 0.990 95 V HN 0.472 nan 8.190 nan 0.000 0.453 96 I N 4.193 124.698 120.570 -0.109 0.000 2.328 96 I HA 0.318 4.469 4.170 -0.032 0.000 0.287 96 I C 0.300 176.450 176.117 0.054 0.000 1.012 96 I CA -0.159 61.093 61.300 -0.080 0.000 1.195 96 I CB 1.456 39.312 38.000 -0.240 0.000 1.350 96 I HN 0.453 nan 8.210 nan 0.000 0.464 97 T N 5.907 120.479 114.554 0.031 0.000 2.771 97 T HA 0.315 4.646 4.350 -0.032 0.000 0.291 97 T C 0.194 174.949 174.700 0.093 0.000 0.954 97 T CA -0.380 61.749 62.100 0.048 0.000 1.045 97 T CB 1.461 70.335 68.868 0.011 0.000 0.917 97 T HN 0.219 nan 8.240 nan 0.000 0.484 98 V N 4.815 124.796 119.914 0.111 0.000 2.432 98 V HA 0.404 4.504 4.120 -0.032 0.000 0.275 98 V C 0.985 177.119 176.094 0.066 0.000 1.043 98 V CA -0.889 61.485 62.300 0.123 0.000 0.925 98 V CB 0.886 32.799 31.823 0.150 0.000 0.985 98 V HN 1.074 nan 8.190 nan 0.000 0.466 99 T N 0.481 115.071 114.554 0.060 0.000 2.934 99 T HA 0.463 4.794 4.350 -0.032 0.000 0.283 99 T C -0.461 174.259 174.700 0.034 0.000 1.005 99 T CA -0.752 61.369 62.100 0.035 0.000 1.041 99 T CB 1.711 70.596 68.868 0.028 0.000 1.042 99 T HN 0.586 nan 8.240 nan 0.000 0.505 100 D N 0.622 121.033 120.400 0.018 0.000 2.264 100 D HA 0.303 4.924 4.640 -0.032 0.000 0.249 100 D C -0.342 175.969 176.300 0.019 0.000 1.070 100 D CA -0.160 53.849 54.000 0.015 0.000 0.912 100 D CB 0.829 41.629 40.800 0.000 0.000 1.193 100 D HN 0.371 nan 8.370 nan 0.000 0.427 101 Q N 1.514 121.326 119.800 0.021 0.000 2.399 101 Q HA 0.274 4.594 4.340 -0.032 0.000 0.276 101 Q C -0.722 175.287 176.000 0.016 0.000 1.098 101 Q CA -0.831 54.985 55.803 0.021 0.000 0.827 101 Q CB 1.516 30.270 28.738 0.025 0.000 1.386 101 Q HN 0.385 nan 8.270 nan 0.000 0.443 102 N N 2.304 121.013 118.700 0.016 0.000 2.739 102 N HA -0.012 4.709 4.740 -0.032 0.000 0.266 102 N C -0.627 174.888 175.510 0.008 0.000 1.168 102 N CA 0.078 53.135 53.050 0.011 0.000 1.055 102 N CB 0.145 38.641 38.487 0.015 0.000 1.393 102 N HN 0.416 nan 8.380 nan 0.000 0.514 103 D N 0.361 120.765 120.400 0.007 0.000 2.501 103 D HA 0.091 4.712 4.640 -0.032 0.000 0.224 103 D C -0.772 175.530 176.300 0.003 0.000 1.202 103 D CA -0.220 53.784 54.000 0.008 0.000 0.829 103 D CB -0.295 40.513 40.800 0.012 0.000 1.023 103 D HN 0.181 nan 8.370 nan 0.000 0.499 104 N N 1.030 119.728 118.700 -0.002 0.000 2.352 104 N HA 0.247 4.967 4.740 -0.032 0.000 0.291 104 N C -0.463 175.037 175.510 -0.016 0.000 1.040 104 N CA -0.553 52.492 53.050 -0.008 0.000 0.864 104 N CB 2.354 40.835 38.487 -0.010 0.000 1.440 104 N HN -0.034 nan 8.380 nan 0.000 0.483 105 R N 1.511 122.001 120.500 -0.015 0.000 2.643 105 R HA 0.240 4.561 4.340 -0.032 0.000 0.270 105 R C -2.115 174.156 176.300 -0.049 0.000 1.061 105 R CA -1.076 55.008 56.100 -0.026 0.000 1.107 105 R CB -0.039 30.255 30.300 -0.009 0.000 0.999 105 R HN 0.265 nan 8.270 nan 0.000 0.460 106 P HA -0.021 nan 4.420 nan 0.000 0.271 106 P C -1.039 176.171 177.300 -0.149 0.000 1.233 106 P CA 0.050 63.062 63.100 -0.145 0.000 0.789 106 P CB 0.542 32.102 31.700 -0.233 0.000 0.951 107 E N 0.646 120.743 120.200 -0.172 0.000 2.313 107 E HA 0.292 4.623 4.350 -0.032 0.000 0.280 107 E C -1.141 175.430 176.600 -0.048 0.000 0.898 107 E CA -0.534 55.825 56.400 -0.068 0.000 0.803 107 E CB 0.576 30.274 29.700 -0.004 0.000 1.286 107 E HN 0.131 nan 8.360 nan 0.000 0.401 108 F N 1.466 121.510 119.950 0.157 0.000 2.506 108 F HA 0.023 4.531 4.527 -0.032 0.000 0.351 108 F C 2.190 178.091 175.800 0.170 0.000 1.136 108 F CA 0.583 58.735 58.000 0.254 0.000 1.298 108 F CB 1.020 40.254 39.000 0.390 0.000 1.145 108 F HN 0.527 nan 8.300 nan 0.000 0.593 109 T N -1.422 113.373 114.554 0.402 0.000 3.051 109 T HA 0.009 4.340 4.350 -0.032 0.000 0.269 109 T C 0.361 175.052 174.700 -0.016 0.000 1.127 109 T CA 0.799 63.001 62.100 0.170 0.000 1.107 109 T CB -0.213 68.767 68.868 0.186 0.000 0.898 109 T HN 0.631 nan 8.240 nan 0.000 0.517 110 Q N -0.982 118.709 119.800 -0.182 0.000 2.565 110 Q HA 0.398 4.719 4.340 -0.032 0.000 0.294 110 Q C -0.273 175.543 176.000 -0.306 0.000 1.005 110 Q CA -0.888 54.654 55.803 -0.435 0.000 0.771 110 Q CB 1.845 30.019 28.738 -0.939 0.000 1.486 110 Q HN -0.059 nan 8.270 nan 0.000 0.422 111 E N -0.182 119.884 120.200 -0.223 0.000 2.473 111 E HA 0.182 4.513 4.350 -0.032 0.000 0.204 111 E C -0.518 176.024 176.600 -0.097 0.000 0.994 111 E CA 0.308 56.656 56.400 -0.087 0.000 0.945 111 E CB 1.465 31.152 29.700 -0.021 0.000 0.990 111 E HN 0.211 nan 8.360 nan 0.000 0.493 112 V N 2.001 121.802 119.914 -0.189 0.000 2.524 112 V HA 0.304 4.404 4.120 -0.032 0.000 0.297 112 V C -0.900 175.089 176.094 -0.175 0.000 1.035 112 V CA -0.672 61.567 62.300 -0.101 0.000 0.867 112 V CB 1.053 32.838 31.823 -0.063 0.000 1.004 112 V HN -0.068 nan 8.190 nan 0.000 0.426 113 F N 2.339 122.227 119.950 -0.102 0.000 2.399 113 F HA 0.555 5.063 4.527 -0.033 0.000 0.334 113 F C 0.734 176.480 175.800 -0.089 0.000 1.097 113 F CA -0.417 57.526 58.000 -0.094 0.000 1.076 113 F CB 1.340 40.264 39.000 -0.128 0.000 1.162 113 F HN 0.404 nan 8.300 nan 0.000 0.495 114 E N 1.104 121.361 120.200 0.095 0.000 2.176 114 E HA 0.632 4.962 4.350 -0.032 0.000 0.267 114 E C -0.205 176.407 176.600 0.021 0.000 0.893 114 E CA -0.629 55.791 56.400 0.033 0.000 0.761 114 E CB 2.064 31.768 29.700 0.007 0.000 1.133 114 E HN 0.828 nan 8.360 nan 0.000 0.409 115 G N 0.851 109.643 108.800 -0.014 0.000 2.798 115 G HA2 0.656 4.597 3.960 -0.032 0.000 0.286 115 G HA3 0.656 4.597 3.960 -0.032 0.000 0.286 115 G C -1.087 173.797 174.900 -0.027 0.000 1.389 115 G CA -0.596 44.487 45.100 -0.029 0.000 0.894 115 G HN 0.470 nan 8.290 nan 0.000 0.488 116 S N -2.334 113.356 115.700 -0.016 0.000 2.579 116 S HA 0.806 5.257 4.470 -0.032 0.000 0.272 116 S C -1.624 172.990 174.600 0.023 0.000 1.141 116 S CA -0.809 57.397 58.200 0.010 0.000 0.843 116 S CB 1.905 65.117 63.200 0.019 0.000 1.122 116 S HN 1.719 nan 8.310 nan 0.000 0.468 117 V N 0.497 120.444 119.914 0.056 0.000 2.969 117 V HA 0.784 4.884 4.120 -0.032 0.000 0.304 117 V C -0.348 175.791 176.094 0.075 0.000 1.192 117 V CA -0.297 62.046 62.300 0.072 0.000 0.962 117 V CB 1.779 33.674 31.823 0.119 0.000 1.045 117 V HN 1.703 nan 8.190 nan 0.000 0.428 118 A N 3.871 126.725 122.820 0.056 0.000 2.492 118 A HA 0.369 4.670 4.320 -0.032 0.000 0.254 118 A C 1.140 178.755 177.584 0.051 0.000 1.091 118 A CA 0.548 52.614 52.037 0.048 0.000 0.768 118 A CB 0.101 19.121 19.000 0.033 0.000 1.028 118 A HN 1.241 nan 8.150 nan 0.000 0.498 119 E N 3.000 123.233 120.200 0.054 0.000 2.187 119 E HA -0.210 4.120 4.350 -0.032 0.000 0.199 119 E C 1.364 177.981 176.600 0.028 0.000 1.004 119 E CA 1.458 57.888 56.400 0.049 0.000 0.813 119 E CB -0.352 29.381 29.700 0.055 0.000 0.736 119 E HN 0.665 nan 8.360 nan 0.000 0.468 120 G N 1.038 109.853 108.800 0.025 0.000 2.679 120 G HA2 0.104 4.045 3.960 -0.032 0.000 0.212 120 G HA3 0.104 4.045 3.960 -0.032 0.000 0.212 120 G C 0.598 175.505 174.900 0.012 0.000 1.137 120 G CA 0.106 45.216 45.100 0.016 0.000 0.787 120 G HN 0.476 nan 8.290 nan 0.000 0.534 121 A N 0.783 123.612 122.820 0.015 0.000 2.524 121 A HA 0.441 4.742 4.320 -0.032 0.000 0.250 121 A C 0.872 178.458 177.584 0.002 0.000 1.078 121 A CA -0.058 51.987 52.037 0.013 0.000 0.761 121 A CB 0.079 19.094 19.000 0.025 0.000 1.012 121 A HN 1.073 nan 8.150 nan 0.000 0.500 122 V N 1.508 121.424 119.914 0.003 0.000 2.763 122 V HA 0.269 4.370 4.120 -0.032 0.000 0.306 122 V C -2.410 173.680 176.094 -0.007 0.000 1.059 122 V CA -1.602 60.697 62.300 -0.002 0.000 1.138 122 V CB -0.177 31.646 31.823 0.000 0.000 0.940 122 V HN 0.717 nan 8.190 nan 0.000 0.489 123 P HA 0.256 nan 4.420 nan 0.000 0.260 123 P C 0.905 178.201 177.300 -0.007 0.000 1.172 123 P CA 1.974 65.062 63.100 -0.020 0.000 0.760 123 P CB 0.482 32.170 31.700 -0.021 0.000 0.773 124 G N 1.447 110.247 108.800 -0.001 0.000 2.144 124 G HA2 -0.185 3.756 3.960 -0.032 0.000 0.218 124 G HA3 -0.185 3.756 3.960 -0.032 0.000 0.218 124 G C 0.180 175.087 174.900 0.012 0.000 0.988 124 G CA -0.302 44.802 45.100 0.007 0.000 0.659 124 G HN 0.552 nan 8.290 nan 0.000 0.522 125 T N 2.243 116.807 114.554 0.017 0.000 2.761 125 T HA 0.491 4.821 4.350 -0.032 0.000 0.296 125 T C 0.847 175.564 174.700 0.029 0.000 0.934 125 T CA 0.429 62.541 62.100 0.021 0.000 1.091 125 T CB 1.211 70.093 68.868 0.023 0.000 0.896 125 T HN 0.355 nan 8.240 nan 0.000 0.515 126 S N 2.783 118.493 115.700 0.017 0.000 2.544 126 S HA 0.040 4.491 4.470 -0.032 0.000 0.290 126 S C 1.407 176.012 174.600 0.009 0.000 1.276 126 S CA -0.645 57.560 58.200 0.009 0.000 1.075 126 S CB 0.562 63.761 63.200 -0.001 0.000 0.849 126 S HN 0.545 nan 8.310 nan 0.000 0.494 127 V N 3.732 123.644 119.914 -0.003 0.000 2.690 127 V HA 0.264 4.365 4.120 -0.032 0.000 0.240 127 V C 0.492 176.555 176.094 -0.051 0.000 1.078 127 V CA 1.019 63.307 62.300 -0.021 0.000 1.102 127 V CB -0.468 31.328 31.823 -0.046 0.000 0.800 127 V HN 0.941 nan 8.190 nan 0.000 0.479 128 M N -1.126 118.427 119.600 -0.079 0.000 3.069 128 M HA 0.519 4.979 4.480 -0.032 0.000 0.274 128 M C -1.397 174.830 176.300 -0.121 0.000 1.146 128 M CA -0.858 54.390 55.300 -0.086 0.000 0.807 128 M CB 2.221 34.761 32.600 -0.100 0.000 1.621 128 M HN -0.095 nan 8.290 nan 0.000 0.521 129 K N 1.647 121.972 120.400 -0.126 0.000 2.426 129 K HA 0.733 5.033 4.320 -0.032 0.000 0.254 129 K C -1.273 175.141 176.600 -0.310 0.000 0.936 129 K CA -0.768 55.406 56.287 -0.189 0.000 0.801 129 K CB 2.351 34.784 32.500 -0.111 0.000 1.139 129 K HN 0.775 nan 8.250 nan 0.000 0.424 130 V N 0.476 120.055 119.914 -0.559 0.000 2.966 130 V HA 0.822 4.922 4.120 -0.032 0.000 0.317 130 V C -0.703 175.059 176.094 -0.553 0.000 1.070 130 V CA -0.365 61.349 62.300 -0.976 0.000 1.008 130 V CB 1.416 32.498 31.823 -1.234 0.000 1.070 130 V HN 0.909 nan 8.190 nan 0.000 0.457 131 S N 0.835 116.454 115.700 -0.136 0.000 2.543 131 S HA 0.897 5.348 4.470 -0.032 0.000 0.273 131 S C -0.633 174.255 174.600 0.480 0.000 1.152 131 S CA -0.134 58.178 58.200 0.186 0.000 0.910 131 S CB 1.134 64.445 63.200 0.185 0.000 1.105 131 S HN 2.156 nan 8.310 nan 0.000 0.465 132 A N 1.746 124.758 122.820 0.321 0.000 2.423 132 A HA 1.000 5.300 4.320 -0.032 0.000 0.304 132 A C 0.042 177.637 177.584 0.019 0.000 1.104 132 A CA -0.638 51.392 52.037 -0.011 0.000 0.757 132 A CB 1.534 20.222 19.000 -0.519 0.000 1.313 132 A HN 1.588 nan 8.150 nan 0.000 0.423 133 T N -1.377 113.161 114.554 -0.027 0.000 2.930 133 T HA 0.729 5.059 4.350 -0.032 0.000 0.290 133 T C -1.346 173.321 174.700 -0.055 0.000 1.052 133 T CA -0.623 61.466 62.100 -0.018 0.000 1.017 133 T CB 1.995 70.870 68.868 0.012 0.000 1.137 133 T HN 0.553 nan 8.240 nan 0.000 0.511 134 D N -0.153 120.221 120.400 -0.044 0.000 2.863 134 D HA 0.468 5.089 4.640 -0.032 0.000 0.245 134 D C 0.629 176.912 176.300 -0.029 0.000 1.211 134 D CA -0.671 53.300 54.000 -0.047 0.000 0.888 134 D CB 2.156 42.919 40.800 -0.063 0.000 1.483 134 D HN 0.684 nan 8.370 nan 0.000 0.533 135 A N 3.698 126.504 122.820 -0.022 0.000 2.168 135 A HA 0.005 4.305 4.320 -0.032 0.000 0.215 135 A C 0.800 178.375 177.584 -0.015 0.000 1.152 135 A CA 0.627 52.655 52.037 -0.015 0.000 0.716 135 A CB 0.020 19.014 19.000 -0.010 0.000 0.794 135 A HN 0.537 nan 8.150 nan 0.000 0.465 136 D N 0.046 120.435 120.400 -0.018 0.000 2.414 136 D HA 0.132 4.753 4.640 -0.032 0.000 0.259 136 D C -0.492 175.794 176.300 -0.023 0.000 1.269 136 D CA -0.183 53.807 54.000 -0.016 0.000 1.028 136 D CB 0.198 40.990 40.800 -0.013 0.000 1.093 136 D HN 0.088 nan 8.370 nan 0.000 0.545 137 D N 0.339 120.723 120.400 -0.027 0.000 2.435 137 D HA 0.006 4.626 4.640 -0.032 0.000 0.230 137 D C 0.306 176.571 176.300 -0.058 0.000 1.215 137 D CA -0.164 53.813 54.000 -0.038 0.000 0.947 137 D CB 0.222 40.999 40.800 -0.037 0.000 1.048 137 D HN 0.141 nan 8.370 nan 0.000 0.512 138 D N 2.215 122.583 120.400 -0.053 0.000 2.347 138 D HA -0.077 4.543 4.640 -0.032 0.000 0.215 138 D C 1.606 177.855 176.300 -0.086 0.000 0.976 138 D CA 0.451 54.412 54.000 -0.065 0.000 0.884 138 D CB 0.581 41.355 40.800 -0.042 0.000 0.915 138 D HN 0.227 nan 8.370 nan 0.000 0.526 139 V N 0.457 120.325 119.914 -0.077 0.000 2.446 139 V HA -0.023 4.078 4.120 -0.032 0.000 0.244 139 V C 1.717 177.745 176.094 -0.109 0.000 1.039 139 V CA 1.168 63.420 62.300 -0.079 0.000 1.045 139 V CB -0.240 31.550 31.823 -0.054 0.000 0.681 139 V HN 0.264 nan 8.190 nan 0.000 0.459 140 N N -0.094 118.539 118.700 -0.112 0.000 2.282 140 N HA 0.064 4.785 4.740 -0.032 0.000 0.185 140 N C 0.777 176.167 175.510 -0.199 0.000 1.099 140 N CA 0.867 53.840 53.050 -0.128 0.000 0.878 140 N CB 1.019 39.459 38.487 -0.079 0.000 0.993 140 N HN 0.663 nan 8.380 nan 0.000 0.481 141 T N -3.030 111.380 114.554 -0.240 0.000 2.696 141 T HA 0.378 4.709 4.350 -0.032 0.000 0.291 141 T C -0.343 174.111 174.700 -0.410 0.000 1.095 141 T CA -0.559 61.366 62.100 -0.291 0.000 1.026 141 T CB 0.749 69.558 68.868 -0.098 0.000 1.390 141 T HN -0.077 nan 8.240 nan 0.000 0.513 142 Y N 0.367 120.656 120.300 -0.018 0.000 2.485 142 Y HA 0.352 4.882 4.550 -0.033 0.000 0.260 142 Y C 1.988 177.869 175.900 -0.031 0.000 1.173 142 Y CA -0.660 57.425 58.100 -0.025 0.000 1.252 142 Y CB -0.245 38.201 38.460 -0.024 0.000 1.123 142 Y HN 0.500 nan 8.280 nan 0.000 0.524 143 N N 0.563 119.302 118.700 0.065 0.000 2.573 143 N HA -0.019 4.701 4.740 -0.032 0.000 0.187 143 N C 1.241 176.753 175.510 0.004 0.000 1.107 143 N CA 0.973 54.043 53.050 0.033 0.000 0.918 143 N CB 0.189 38.684 38.487 0.014 0.000 0.966 143 N HN 0.352 nan 8.380 nan 0.000 0.448 144 A N -0.914 121.903 122.820 -0.004 0.000 2.635 144 A HA 0.559 4.860 4.320 -0.032 0.000 0.279 144 A C 0.360 177.925 177.584 -0.031 0.000 1.122 144 A CA -0.313 51.708 52.037 -0.027 0.000 0.965 144 A CB 0.264 19.244 19.000 -0.032 0.000 1.221 144 A HN 0.101 nan 8.150 nan 0.000 0.566 145 A N 1.017 123.837 122.820 0.001 0.000 2.415 145 A HA 0.624 4.925 4.320 -0.032 0.000 0.309 145 A C -0.092 177.454 177.584 -0.063 0.000 1.356 145 A CA -0.068 51.971 52.037 0.003 0.000 0.998 145 A CB -0.577 18.484 19.000 0.101 0.000 1.145 145 A HN 0.421 nan 8.150 nan 0.000 0.545 146 I N 1.905 122.392 120.570 -0.139 0.000 2.440 146 I HA 0.505 4.655 4.170 -0.032 0.000 0.294 146 I C 0.641 176.547 176.117 -0.351 0.000 0.995 146 I CA -0.076 61.050 61.300 -0.290 0.000 1.306 146 I CB 1.848 39.588 38.000 -0.433 0.000 1.407 146 I HN 0.631 nan 8.210 nan 0.000 0.501 147 A N 5.975 128.567 122.820 -0.379 0.000 2.335 147 A HA 0.662 4.962 4.320 -0.032 0.000 0.304 147 A C -1.285 176.109 177.584 -0.317 0.000 1.118 147 A CA -0.418 51.449 52.037 -0.284 0.000 0.757 147 A CB 0.473 19.404 19.000 -0.117 0.000 1.188 147 A HN 0.538 nan 8.150 nan 0.000 0.460 148 Y N 1.268 121.584 120.300 0.026 0.000 2.301 148 Y HA 0.563 5.095 4.550 -0.032 0.000 0.325 148 Y C 1.279 177.208 175.900 0.048 0.000 1.203 148 Y CA 0.399 58.536 58.100 0.061 0.000 1.255 148 Y CB 1.581 40.081 38.460 0.067 0.000 1.232 148 Y HN 0.731 nan 8.280 nan 0.000 0.501 149 T N -0.210 114.473 114.554 0.215 0.000 2.900 149 T HA 0.672 5.002 4.350 -0.032 0.000 0.303 149 T C -0.901 173.864 174.700 0.109 0.000 1.142 149 T CA -0.915 61.261 62.100 0.127 0.000 1.007 149 T CB 1.126 70.045 68.868 0.084 0.000 1.156 149 T HN 0.452 nan 8.240 nan 0.000 0.490 150 I N 2.522 123.134 120.570 0.070 0.000 2.365 150 I HA 0.270 4.421 4.170 -0.032 0.000 0.291 150 I C 0.996 177.143 176.117 0.049 0.000 1.004 150 I CA -0.679 60.650 61.300 0.048 0.000 1.311 150 I CB 1.606 39.630 38.000 0.041 0.000 1.401 150 I HN 0.516 nan 8.210 nan 0.000 0.491 151 V N 3.955 123.895 119.914 0.044 0.000 2.492 151 V HA 0.023 4.124 4.120 -0.032 0.000 0.241 151 V C 0.721 176.838 176.094 0.038 0.000 1.041 151 V CA 1.116 63.442 62.300 0.043 0.000 1.057 151 V CB 0.399 32.250 31.823 0.047 0.000 0.711 151 V HN 0.896 nan 8.190 nan 0.000 0.468 152 S N -0.981 114.741 115.700 0.036 0.000 2.596 152 S HA 0.587 5.038 4.470 -0.032 0.000 0.270 152 S C -1.190 173.440 174.600 0.050 0.000 1.155 152 S CA -0.641 57.583 58.200 0.039 0.000 0.827 152 S CB 2.530 65.749 63.200 0.032 0.000 1.130 152 S HN 0.259 nan 8.310 nan 0.000 0.467 153 Q N 0.482 120.320 119.800 0.064 0.000 2.323 153 Q HA 0.527 4.847 4.340 -0.032 0.000 0.271 153 Q C -2.276 173.781 176.000 0.095 0.000 1.048 153 Q CA -0.326 55.541 55.803 0.106 0.000 0.792 153 Q CB 1.977 30.795 28.738 0.134 0.000 1.280 153 Q HN 0.837 nan 8.270 nan 0.000 0.441 154 D N 5.046 125.508 120.400 0.103 0.000 2.686 154 D HA 0.440 5.061 4.640 -0.032 0.000 0.249 154 D C -2.560 173.713 176.300 -0.044 0.000 1.260 154 D CA -1.558 52.459 54.000 0.028 0.000 0.910 154 D CB 1.963 42.767 40.800 0.008 0.000 1.323 154 D HN 0.223 nan 8.370 nan 0.000 0.561 155 P HA 0.211 nan 4.420 nan 0.000 0.278 155 P C -0.379 176.874 177.300 -0.077 0.000 1.258 155 P CA -0.351 62.650 63.100 -0.164 0.000 0.811 155 P CB 0.953 32.466 31.700 -0.312 0.000 1.063 156 E N 0.367 120.524 120.200 -0.072 0.000 2.351 156 E HA 0.240 4.571 4.350 -0.032 0.000 0.236 156 E C -0.550 175.997 176.600 -0.087 0.000 1.341 156 E CA 0.016 56.396 56.400 -0.033 0.000 1.579 156 E CB -0.632 29.061 29.700 -0.010 0.000 1.393 156 E HN 0.321 nan 8.360 nan 0.000 0.438 157 L N -0.457 120.650 121.223 -0.193 0.000 2.466 157 L HA 0.351 4.671 4.340 -0.032 0.000 0.258 157 L C -1.820 174.872 176.870 -0.297 0.000 0.973 157 L CA -1.971 52.684 54.840 -0.308 0.000 0.826 157 L CB 2.066 43.774 42.059 -0.585 0.000 1.372 157 L HN -0.102 nan 8.230 nan 0.000 0.409 158 P HA -0.120 nan 4.420 nan 0.000 0.220 158 P C -0.203 177.135 177.300 0.063 0.000 1.148 158 P CA 1.560 64.673 63.100 0.023 0.000 0.803 158 P CB -0.025 31.745 31.700 0.118 0.000 0.782 159 H N -2.452 116.589 119.070 -0.048 0.000 3.015 159 H HA 0.407 4.944 4.556 -0.032 0.000 0.282 159 H C -0.518 174.782 175.328 -0.047 0.000 1.508 159 H CA -0.838 55.183 56.048 -0.045 0.000 1.209 159 H CB 0.969 30.706 29.762 -0.043 0.000 1.869 159 H HN -0.288 nan 8.280 nan 0.000 0.591 160 K N -0.039 120.425 120.400 0.106 0.000 2.593 160 K HA 0.182 4.483 4.320 -0.032 0.000 0.208 160 K C -0.746 175.888 176.600 0.057 0.000 1.051 160 K CA -0.212 56.098 56.287 0.037 0.000 1.111 160 K CB 0.080 32.612 32.500 0.054 0.000 0.849 160 K HN 0.360 nan 8.250 nan 0.000 0.479 161 N N 1.067 119.823 118.700 0.094 0.000 2.646 161 N HA 0.085 4.805 4.740 -0.032 0.000 0.303 161 N C 0.341 175.780 175.510 -0.118 0.000 1.921 161 N CA -0.195 52.886 53.050 0.052 0.000 0.872 161 N CB 0.921 39.488 38.487 0.134 0.000 1.327 161 N HN 0.115 nan 8.380 nan 0.000 0.492 162 M N -0.512 118.841 119.600 -0.411 0.000 2.175 162 M HA 0.131 4.592 4.480 -0.032 0.000 0.264 162 M C 0.075 175.856 176.300 -0.864 0.000 1.063 162 M CA 1.245 56.062 55.300 -0.804 0.000 1.119 162 M CB -0.499 31.366 32.600 -1.224 0.000 1.377 162 M HN 0.059 nan 8.290 nan 0.000 0.415 163 F N -1.548 118.293 119.950 -0.182 0.000 2.598 163 F HA 0.543 5.051 4.527 -0.032 0.000 0.327 163 F C 0.465 176.221 175.800 -0.072 0.000 1.057 163 F CA -0.942 56.981 58.000 -0.128 0.000 0.957 163 F CB 1.457 40.370 39.000 -0.146 0.000 1.278 163 F HN -0.306 nan 8.300 nan 0.000 0.484 164 T N 0.352 114.997 114.554 0.151 0.000 2.896 164 T HA 0.669 5.000 4.350 -0.032 0.000 0.297 164 T C -1.876 172.857 174.700 0.054 0.000 1.108 164 T CA -0.618 61.530 62.100 0.079 0.000 1.004 164 T CB 1.772 70.669 68.868 0.049 0.000 1.159 164 T HN 0.537 nan 8.240 nan 0.000 0.499 165 V N 3.915 123.852 119.914 0.037 0.000 2.628 165 V HA 0.575 4.675 4.120 -0.032 0.000 0.306 165 V C -0.209 175.908 176.094 0.038 0.000 1.045 165 V CA -1.016 61.294 62.300 0.016 0.000 0.905 165 V CB 1.840 33.667 31.823 0.006 0.000 0.997 165 V HN 0.945 nan 8.190 nan 0.000 0.436 166 N N 5.190 123.906 118.700 0.026 0.000 2.475 166 N HA 0.126 4.847 4.740 -0.032 0.000 0.267 166 N C 1.260 176.842 175.510 0.118 0.000 1.169 166 N CA 0.070 53.152 53.050 0.052 0.000 0.947 166 N CB 1.130 39.637 38.487 0.032 0.000 1.061 166 N HN 0.837 nan 8.380 nan 0.000 0.466 167 R N 2.831 123.404 120.500 0.122 0.000 2.148 167 R HA -0.054 4.267 4.340 -0.032 0.000 0.227 167 R C 0.052 176.471 176.300 0.199 0.000 1.103 167 R CA 0.950 57.147 56.100 0.161 0.000 0.983 167 R CB 0.057 30.404 30.300 0.078 0.000 0.874 167 R HN 0.419 nan 8.270 nan 0.000 0.451 168 D N 1.073 121.568 120.400 0.159 0.000 2.144 168 D HA -0.087 4.533 4.640 -0.032 0.000 0.207 168 D C 1.971 178.420 176.300 0.248 0.000 0.970 168 D CA 2.242 56.334 54.000 0.152 0.000 0.853 168 D CB -0.170 40.681 40.800 0.086 0.000 1.007 168 D HN 0.440 nan 8.370 nan 0.000 0.469 169 T N -3.003 111.652 114.554 0.167 0.000 3.057 169 T HA 0.289 4.620 4.350 -0.032 0.000 0.254 169 T C 1.676 176.340 174.700 -0.061 0.000 1.094 169 T CA 0.974 63.126 62.100 0.087 0.000 1.088 169 T CB 0.488 69.374 68.868 0.031 0.000 0.934 169 T HN 0.220 nan 8.240 nan 0.000 0.497 170 G N 0.897 109.607 108.800 -0.151 0.000 2.148 170 G HA2 -0.224 3.717 3.960 -0.032 0.000 0.254 170 G HA3 -0.224 3.717 3.960 -0.032 0.000 0.254 170 G C 0.059 174.749 174.900 -0.350 0.000 0.981 170 G CA 0.047 44.779 45.100 -0.613 0.000 0.670 170 G HN 0.726 nan 8.290 nan 0.000 0.528 171 V N 1.787 121.597 119.914 -0.173 0.000 2.455 171 V HA 0.403 4.504 4.120 -0.032 0.000 0.273 171 V C 1.079 177.113 176.094 -0.100 0.000 1.045 171 V CA -0.185 62.040 62.300 -0.125 0.000 0.976 171 V CB 1.189 32.972 31.823 -0.067 0.000 0.993 171 V HN 0.319 nan 8.190 nan 0.000 0.475 172 I N 4.693 125.190 120.570 -0.121 0.000 2.365 172 I HA 0.386 4.536 4.170 -0.032 0.000 0.291 172 I C 0.356 176.456 176.117 -0.027 0.000 1.004 172 I CA 0.438 61.683 61.300 -0.093 0.000 1.311 172 I CB 1.284 39.174 38.000 -0.182 0.000 1.401 172 I HN 0.602 nan 8.210 nan 0.000 0.491 173 S N 4.297 120.025 115.700 0.046 0.000 2.570 173 S HA 0.428 4.879 4.470 -0.032 0.000 0.286 173 S C -0.471 174.239 174.600 0.182 0.000 1.099 173 S CA -0.773 57.478 58.200 0.085 0.000 0.913 173 S CB 2.159 65.384 63.200 0.042 0.000 1.085 173 S HN 0.268 nan 8.310 nan 0.000 0.480 174 V N 3.218 123.223 119.914 0.152 0.000 2.458 174 V HA 0.018 4.119 4.120 -0.032 0.000 0.287 174 V C 1.116 177.187 176.094 -0.038 0.000 1.009 174 V CA 0.129 62.449 62.300 0.034 0.000 1.091 174 V CB 0.232 32.046 31.823 -0.015 0.000 0.960 174 V HN 0.801 nan 8.190 nan 0.000 0.476 175 L N 5.569 126.728 121.223 -0.106 0.000 2.127 175 L HA 0.169 4.490 4.340 -0.032 0.000 0.203 175 L C 1.209 178.047 176.870 -0.053 0.000 1.080 175 L CA 1.853 56.660 54.840 -0.056 0.000 0.768 175 L CB 0.015 42.052 42.059 -0.037 0.000 0.924 175 L HN 0.918 nan 8.230 nan 0.000 0.444 176 T N -3.308 111.189 114.554 -0.094 0.000 2.883 176 T HA 0.577 4.908 4.350 -0.032 0.000 0.296 176 T C -0.131 174.526 174.700 -0.071 0.000 1.117 176 T CA -0.186 61.898 62.100 -0.026 0.000 1.006 176 T CB 1.236 70.183 68.868 0.132 0.000 1.191 176 T HN 0.302 nan 8.240 nan 0.000 0.508 177 S N -0.602 115.087 115.700 -0.018 0.000 2.632 177 S HA 0.696 5.147 4.470 -0.032 0.000 0.267 177 S C 1.191 175.785 174.600 -0.011 0.000 1.276 177 S CA 0.116 58.298 58.200 -0.029 0.000 0.998 177 S CB 0.579 63.775 63.200 -0.007 0.000 0.953 177 S HN 2.344 nan 8.310 nan 0.000 0.547 178 G N -0.124 108.663 108.800 -0.021 0.000 2.425 178 G HA2 -0.108 3.832 3.960 -0.032 0.000 0.177 178 G HA3 -0.108 3.832 3.960 -0.032 0.000 0.177 178 G C -0.101 174.806 174.900 0.011 0.000 0.999 178 G CA -0.463 44.641 45.100 0.008 0.000 0.723 178 G HN 0.724 nan 8.290 nan 0.000 0.491 179 L N 1.904 123.107 121.223 -0.034 0.000 2.584 179 L HA 0.320 4.640 4.340 -0.032 0.000 0.272 179 L C -0.138 176.791 176.870 0.098 0.000 1.195 179 L CA 0.548 55.406 54.840 0.030 0.000 0.920 179 L CB 0.563 42.621 42.059 -0.002 0.000 1.173 179 L HN 0.222 nan 8.230 nan 0.000 0.489 180 D N 3.299 123.806 120.400 0.179 0.000 2.375 180 D HA 0.134 4.755 4.640 -0.032 0.000 0.259 180 D C 0.969 177.342 176.300 0.121 0.000 1.235 180 D CA -0.547 53.528 54.000 0.125 0.000 0.924 180 D CB 0.768 41.632 40.800 0.107 0.000 1.143 180 D HN 0.382 nan 8.370 nan 0.000 0.529 181 R N 2.118 122.676 120.500 0.097 0.000 2.119 181 R HA -0.197 4.124 4.340 -0.032 0.000 0.246 181 R C 0.926 177.231 176.300 0.008 0.000 1.146 181 R CA 1.443 57.587 56.100 0.074 0.000 0.962 181 R CB 0.232 30.566 30.300 0.057 0.000 0.863 181 R HN 0.299 nan 8.270 nan 0.000 0.442 182 E N -0.336 119.849 120.200 -0.024 0.000 2.204 182 E HA -0.101 4.230 4.350 -0.032 0.000 0.194 182 E C 1.663 178.167 176.600 -0.161 0.000 0.989 182 E CA 1.224 57.583 56.400 -0.069 0.000 0.824 182 E CB 0.030 29.695 29.700 -0.058 0.000 0.756 182 E HN 0.301 nan 8.360 nan 0.000 0.477 183 S N -1.365 114.174 115.700 -0.268 0.000 2.514 183 S HA 0.073 4.524 4.470 -0.032 0.000 0.223 183 S C -0.577 173.317 174.600 -1.177 0.000 1.046 183 S CA -0.289 57.501 58.200 -0.684 0.000 0.914 183 S CB 0.263 63.029 63.200 -0.724 0.000 0.807 183 S HN 0.132 nan 8.310 nan 0.000 0.497 184 Y N 0.309 120.593 120.300 -0.026 0.000 2.287 184 Y HA 0.423 4.953 4.550 -0.032 0.000 0.325 184 Y C -2.642 173.211 175.900 -0.079 0.000 1.139 184 Y CA -1.660 56.374 58.100 -0.109 0.000 1.167 184 Y CB 1.056 39.376 38.460 -0.233 0.000 1.158 184 Y HN -0.050 nan 8.280 nan 0.000 0.434 185 P HA 0.011 nan 4.420 nan 0.000 0.227 185 P C 0.274 177.616 177.300 0.070 0.000 1.161 185 P CA 0.988 64.120 63.100 0.053 0.000 0.788 185 P CB 0.651 32.360 31.700 0.015 0.000 0.822 186 T N -3.323 111.226 114.554 -0.009 0.000 2.933 186 T HA 0.555 4.885 4.350 -0.032 0.000 0.305 186 T C -1.517 173.107 174.700 -0.126 0.000 1.092 186 T CA -0.685 61.428 62.100 0.023 0.000 1.008 186 T CB 1.171 70.046 68.868 0.011 0.000 1.102 186 T HN -0.223 nan 8.240 nan 0.000 0.469 187 Y N 0.559 120.896 120.300 0.061 0.000 2.468 187 Y HA 0.642 5.172 4.550 -0.032 0.000 0.342 187 Y C 0.556 176.448 175.900 -0.013 0.000 1.021 187 Y CA -0.771 57.363 58.100 0.056 0.000 1.079 187 Y CB 2.770 41.337 38.460 0.179 0.000 1.226 187 Y HN 0.748 nan 8.280 nan 0.000 0.460 188 T N 4.679 119.309 114.554 0.126 0.000 2.864 188 T HA 0.488 4.819 4.350 -0.032 0.000 0.310 188 T C -0.541 174.186 174.700 0.044 0.000 1.040 188 T CA -0.608 61.520 62.100 0.046 0.000 0.977 188 T CB -0.027 68.851 68.868 0.017 0.000 0.976 188 T HN 0.325 nan 8.240 nan 0.000 0.459 189 L N 2.812 124.032 121.223 -0.007 0.000 2.334 189 L HA 0.587 4.907 4.340 -0.032 0.000 0.277 189 L C -0.029 176.818 176.870 -0.037 0.000 1.075 189 L CA -1.125 53.703 54.840 -0.019 0.000 0.804 189 L CB 1.254 43.264 42.059 -0.081 0.000 1.174 189 L HN 0.279 nan 8.230 nan 0.000 0.438 190 V N 3.797 123.700 119.914 -0.017 0.000 2.333 190 V HA 0.223 4.323 4.120 -0.032 0.000 0.274 190 V C 0.205 176.281 176.094 -0.030 0.000 1.028 190 V CA -0.602 61.684 62.300 -0.023 0.000 0.851 190 V CB 1.347 33.175 31.823 0.008 0.000 1.000 190 V HN 0.517 nan 8.190 nan 0.000 0.456 191 V N 2.919 122.776 119.914 -0.096 0.000 2.617 191 V HA 0.682 4.783 4.120 -0.032 0.000 0.298 191 V C -0.350 175.797 176.094 0.088 0.000 1.048 191 V CA -0.680 61.578 62.300 -0.070 0.000 0.964 191 V CB 1.582 33.245 31.823 -0.267 0.000 1.004 191 V HN 0.870 nan 8.190 nan 0.000 0.466 192 Q N 1.790 121.750 119.800 0.267 0.000 2.356 192 Q HA 0.754 5.074 4.340 -0.032 0.000 0.270 192 Q C -0.935 175.318 176.000 0.423 0.000 1.058 192 Q CA -0.779 55.241 55.803 0.362 0.000 0.802 192 Q CB 2.179 31.024 28.738 0.179 0.000 1.303 192 Q HN 1.191 nan 8.270 nan 0.000 0.444 193 A N 2.138 125.116 122.820 0.264 0.000 2.304 193 A HA 0.872 5.172 4.320 -0.032 0.000 0.323 193 A C -1.162 176.343 177.584 -0.132 0.000 1.195 193 A CA -0.180 51.767 52.037 -0.150 0.000 0.826 193 A CB 1.300 19.932 19.000 -0.613 0.000 1.184 193 A HN 0.709 nan 8.150 nan 0.000 0.496 194 A N 3.010 125.732 122.820 -0.164 0.000 2.374 194 A HA 0.675 4.975 4.320 -0.032 0.000 0.305 194 A C -0.409 177.095 177.584 -0.132 0.000 1.053 194 A CA -0.522 51.450 52.037 -0.108 0.000 0.726 194 A CB 0.861 19.827 19.000 -0.056 0.000 1.229 194 A HN 0.940 nan 8.150 nan 0.000 0.431 195 D N 1.077 121.418 120.400 -0.098 0.000 2.453 195 D HA 0.407 5.028 4.640 -0.032 0.000 0.282 195 D C 0.485 176.760 176.300 -0.043 0.000 1.222 195 D CA -0.609 53.344 54.000 -0.077 0.000 1.079 195 D CB -0.117 40.648 40.800 -0.057 0.000 1.128 195 D HN 0.647 nan 8.370 nan 0.000 0.568 196 L N -0.998 120.222 121.223 -0.006 0.000 3.854 196 L HA -0.299 4.022 4.340 -0.032 0.000 0.460 196 L C -0.077 176.772 176.870 -0.035 0.000 1.228 196 L CA 0.641 55.485 54.840 0.007 0.000 0.760 196 L CB -1.893 40.163 42.059 -0.006 0.000 1.597 196 L HN 0.568 nan 8.230 nan 0.000 0.852 197 Q N -1.503 118.279 119.800 -0.030 0.000 2.481 197 Q HA -0.306 4.015 4.340 -0.032 0.000 0.272 197 Q C 1.281 177.245 176.000 -0.060 0.000 1.157 197 Q CA 1.014 56.787 55.803 -0.051 0.000 0.935 197 Q CB -1.445 27.249 28.738 -0.072 0.000 1.338 197 Q HN 1.038 nan 8.270 nan 0.000 0.494 198 G N -1.118 107.642 108.800 -0.067 0.000 2.194 198 G HA2 -0.269 3.672 3.960 -0.032 0.000 0.236 198 G HA3 -0.269 3.672 3.960 -0.032 0.000 0.236 198 G C 0.378 175.252 174.900 -0.042 0.000 0.987 198 G CA 0.259 45.323 45.100 -0.059 0.000 0.635 198 G HN 0.405 nan 8.290 nan 0.000 0.520 199 E N 0.284 120.459 120.200 -0.042 0.000 2.526 199 E HA 0.289 4.620 4.350 -0.032 0.000 0.208 199 E C 1.626 178.210 176.600 -0.026 0.000 0.997 199 E CA 0.467 56.847 56.400 -0.033 0.000 0.961 199 E CB 1.086 30.761 29.700 -0.042 0.000 1.030 199 E HN 0.507 nan 8.360 nan 0.000 0.483 200 G N 1.054 109.838 108.800 -0.027 0.000 2.945 200 G HA2 0.454 4.395 3.960 -0.032 0.000 0.156 200 G HA3 0.454 4.395 3.960 -0.032 0.000 0.156 200 G C 0.125 175.014 174.900 -0.017 0.000 1.375 200 G CA -0.668 44.420 45.100 -0.019 0.000 1.039 200 G HN -0.044 nan 8.290 nan 0.000 0.586 201 L N 0.641 121.854 121.223 -0.017 0.000 2.473 201 L HA 0.459 4.780 4.340 -0.032 0.000 0.268 201 L C 0.723 177.579 176.870 -0.024 0.000 1.215 201 L CA -0.078 54.754 54.840 -0.014 0.000 0.823 201 L CB 0.964 43.016 42.059 -0.012 0.000 1.099 201 L HN 0.645 nan 8.230 nan 0.000 0.483 202 S N -0.239 115.454 115.700 -0.010 0.000 2.625 202 S HA 0.721 5.172 4.470 -0.032 0.000 0.271 202 S C -0.772 173.842 174.600 0.024 0.000 1.161 202 S CA -0.684 57.513 58.200 -0.006 0.000 0.820 202 S CB 2.289 65.495 63.200 0.010 0.000 1.137 202 S HN 0.695 nan 8.310 nan 0.000 0.470 203 T N 0.503 115.091 114.554 0.056 0.000 2.843 203 T HA 0.818 5.149 4.350 -0.032 0.000 0.302 203 T C -1.081 173.783 174.700 0.272 0.000 1.232 203 T CA 0.090 62.265 62.100 0.124 0.000 1.009 203 T CB 1.587 70.511 68.868 0.093 0.000 1.254 203 T HN 1.504 nan 8.240 nan 0.000 0.504 204 T N -0.040 114.692 114.554 0.297 0.000 2.916 204 T HA 0.937 5.268 4.350 -0.032 0.000 0.292 204 T C -0.418 174.426 174.700 0.240 0.000 1.055 204 T CA -0.312 61.975 62.100 0.312 0.000 1.009 204 T CB 1.607 70.563 68.868 0.148 0.000 1.118 204 T HN 1.130 nan 8.240 nan 0.000 0.497 205 A N 1.197 123.984 122.820 -0.054 0.000 2.533 205 A HA 0.871 5.172 4.320 -0.032 0.000 0.293 205 A C -1.358 176.137 177.584 -0.148 0.000 1.228 205 A CA -1.136 50.824 52.037 -0.130 0.000 0.689 205 A CB 1.243 20.093 19.000 -0.250 0.000 1.303 205 A HN 0.860 nan 8.150 nan 0.000 0.444 206 K N -0.438 119.929 120.400 -0.054 0.000 2.259 206 K HA 0.721 5.022 4.320 -0.032 0.000 0.252 206 K C -0.830 175.782 176.600 0.021 0.000 0.936 206 K CA -0.374 55.893 56.287 -0.033 0.000 0.810 206 K CB 2.327 34.821 32.500 -0.011 0.000 1.143 206 K HN 0.920 nan 8.250 nan 0.000 0.427 207 A N 2.010 124.804 122.820 -0.045 0.000 2.330 207 A HA 0.517 4.818 4.320 -0.032 0.000 0.313 207 A C -1.049 176.501 177.584 -0.056 0.000 1.124 207 A CA -0.671 51.340 52.037 -0.043 0.000 0.774 207 A CB 1.099 19.995 19.000 -0.173 0.000 1.198 207 A HN 0.418 nan 8.150 nan 0.000 0.465 208 V N 4.455 124.352 119.914 -0.028 0.000 2.328 208 V HA 0.322 4.423 4.120 -0.032 0.000 0.278 208 V C -0.377 175.694 176.094 -0.038 0.000 1.021 208 V CA -0.026 62.261 62.300 -0.022 0.000 0.838 208 V CB 0.792 32.612 31.823 -0.004 0.000 0.999 208 V HN 0.737 nan 8.190 nan 0.000 0.447 209 I N 4.906 125.450 120.570 -0.044 0.000 2.321 209 I HA 0.381 4.531 4.170 -0.032 0.000 0.291 209 I C 0.606 176.771 176.117 0.080 0.000 0.998 209 I CA -0.143 61.125 61.300 -0.054 0.000 1.227 209 I CB 2.014 39.845 38.000 -0.281 0.000 1.368 209 I HN 0.652 nan 8.210 nan 0.000 0.466 210 T N 3.577 118.168 114.554 0.062 0.000 2.799 210 T HA 0.521 4.851 4.350 -0.032 0.000 0.286 210 T C -0.232 174.540 174.700 0.120 0.000 0.973 210 T CA -0.788 61.365 62.100 0.089 0.000 1.035 210 T CB 1.238 70.136 68.868 0.049 0.000 0.932 210 T HN 0.187 nan 8.240 nan 0.000 0.469 211 V N 4.981 124.993 119.914 0.162 0.000 2.389 211 V HA 0.292 4.393 4.120 -0.032 0.000 0.264 211 V C 0.722 176.873 176.094 0.095 0.000 1.049 211 V CA -0.877 61.516 62.300 0.155 0.000 0.932 211 V CB -0.105 31.840 31.823 0.203 0.000 1.011 211 V HN 0.791 nan 8.190 nan 0.000 0.475 212 K N 2.423 122.867 120.400 0.073 0.000 2.140 212 K HA 0.348 4.649 4.320 -0.032 0.000 0.237 212 K C -0.110 176.516 176.600 0.043 0.000 1.045 212 K CA -0.586 55.730 56.287 0.049 0.000 0.896 212 K CB 0.778 33.301 32.500 0.039 0.000 1.122 212 K HN 0.553 nan 8.250 nan 0.000 0.503 213 D N 0.000 120.418 120.400 0.031 0.000 6.856 213 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 213 D CA 0.000 54.015 54.000 0.025 0.000 0.868 213 D CB 0.000 40.811 40.800 0.018 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683