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 2onl_1_B DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR XXXXXXXXXX ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.640 176.600 0.067 0.000 1.382 4 E CA 0.000 56.428 56.400 0.048 0.000 0.976 4 E CB 0.000 29.730 29.700 0.050 0.000 0.812 5 R N 2.484 123.026 120.500 0.071 0.000 2.446 5 R HA 0.248 4.588 4.340 -0.000 0.000 0.325 5 R C -1.816 174.554 176.300 0.116 0.000 0.997 5 R CA -0.611 55.551 56.100 0.103 0.000 1.010 5 R CB 0.326 30.661 30.300 0.058 0.000 0.946 5 R HN 0.357 nan 8.270 nan 0.000 0.422 6 P HA 0.078 nan 4.420 nan 0.000 0.286 6 P C -0.373 177.050 177.300 0.205 0.000 1.293 6 P CA -0.407 62.761 63.100 0.113 0.000 0.770 6 P CB 0.403 32.118 31.700 0.025 0.000 1.206 7 T N -0.105 114.532 114.554 0.138 0.000 2.856 7 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 7 T C -0.701 174.154 174.700 0.259 0.000 0.980 7 T CA -0.104 62.112 62.100 0.194 0.000 1.091 7 T CB -0.496 68.434 68.868 0.104 0.000 0.936 7 T HN 0.071 nan 8.240 nan 0.000 0.503 8 F N 4.064 124.008 119.950 -0.009 0.000 2.422 8 F HA 0.494 5.021 4.527 -0.000 0.000 0.333 8 F C -0.103 175.733 175.800 0.061 0.000 1.095 8 F CA -1.315 56.661 58.000 -0.040 0.000 1.038 8 F CB 1.134 40.090 39.000 -0.073 0.000 1.156 8 F HN 0.538 nan 8.300 nan 0.000 0.483 9 Y N 1.603 121.937 120.300 0.055 0.000 2.327 9 Y HA 0.621 5.171 4.550 -0.000 0.000 0.325 9 Y C -0.581 175.363 175.900 0.074 0.000 0.999 9 Y CA -1.385 56.747 58.100 0.054 0.000 1.195 9 Y CB 0.915 39.380 38.460 0.008 0.000 1.132 9 Y HN 0.671 nan 8.280 nan 0.000 0.455 10 R N 4.661 125.259 120.500 0.163 0.000 2.459 10 R HA 0.559 4.899 4.340 -0.000 0.000 0.281 10 R C -1.155 175.260 176.300 0.191 0.000 1.050 10 R CA -0.341 55.833 56.100 0.123 0.000 1.055 10 R CB 1.134 31.512 30.300 0.130 0.000 1.045 10 R HN 0.976 nan 8.270 nan 0.000 0.495 11 Q N 2.098 122.011 119.800 0.188 0.000 2.364 11 Q HA 0.134 4.474 4.340 -0.000 0.000 0.257 11 Q C -1.759 174.373 176.000 0.219 0.000 0.956 11 Q CA -0.852 55.070 55.803 0.199 0.000 0.924 11 Q CB 1.419 30.295 28.738 0.229 0.000 1.413 11 Q HN 0.750 nan 8.270 nan 0.000 0.418 12 E N 4.478 124.785 120.200 0.178 0.000 2.180 12 E HA 0.272 4.622 4.350 -0.000 0.000 0.283 12 E C -1.143 175.560 176.600 0.172 0.000 1.061 12 E CA -0.309 56.207 56.400 0.194 0.000 0.861 12 E CB 0.665 30.446 29.700 0.134 0.000 1.056 12 E HN 0.601 nan 8.360 nan 0.000 0.407 13 L N 5.498 126.863 121.223 0.236 0.000 2.295 13 L HA 0.265 4.605 4.340 -0.000 0.000 0.281 13 L C -0.221 176.740 176.870 0.150 0.000 1.018 13 L CA -0.717 54.189 54.840 0.110 0.000 0.841 13 L CB 0.874 42.869 42.059 -0.107 0.000 1.218 13 L HN 0.697 nan 8.230 nan 0.000 0.424 14 N N 3.600 122.358 118.700 0.095 0.000 2.756 14 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 14 N C 0.080 175.650 175.510 0.101 0.000 1.062 14 N CA 0.728 53.830 53.050 0.086 0.000 0.696 14 N CB -0.608 37.926 38.487 0.078 0.000 0.946 14 N HN 0.664 nan 8.380 nan 0.000 0.548 15 K N -2.815 117.643 120.400 0.097 0.000 3.230 15 K HA -0.215 4.105 4.320 -0.000 0.000 0.285 15 K C -0.283 176.373 176.600 0.095 0.000 1.196 15 K CA 1.495 57.831 56.287 0.082 0.000 0.838 15 K CB -1.989 30.544 32.500 0.056 0.000 1.262 15 K HN 0.753 nan 8.250 nan 0.000 0.492 16 T N -1.885 112.762 114.554 0.155 0.000 2.971 16 T HA 0.582 4.932 4.350 -0.000 0.000 0.304 16 T C -0.279 174.557 174.700 0.227 0.000 1.038 16 T CA -1.080 61.108 62.100 0.146 0.000 1.007 16 T CB 1.441 70.409 68.868 0.167 0.000 1.055 16 T HN -0.008 nan 8.240 nan 0.000 0.451 17 I N 3.013 123.636 120.570 0.088 0.000 2.529 17 I HA 0.442 4.612 4.170 -0.000 0.000 0.284 17 I C -0.576 175.575 176.117 0.057 0.000 1.082 17 I CA -1.398 59.981 61.300 0.131 0.000 1.406 17 I CB 0.276 38.322 38.000 0.076 0.000 1.405 17 I HN 0.722 nan 8.210 nan 0.000 0.548 18 W N 5.187 126.549 121.300 0.102 0.000 2.543 18 W HA 0.431 5.090 4.660 -0.000 0.000 0.318 18 W C -0.020 176.476 176.519 -0.039 0.000 1.002 18 W CA -0.564 56.849 57.345 0.113 0.000 1.302 18 W CB 0.931 30.436 29.460 0.075 0.000 1.299 18 W HN 0.423 nan 8.180 nan 0.000 0.424 19 E N 3.483 123.737 120.200 0.091 0.000 2.121 19 E HA 0.438 4.788 4.350 -0.000 0.000 0.255 19 E C -0.791 175.608 176.600 -0.334 0.000 0.906 19 E CA -0.438 55.943 56.400 -0.032 0.000 0.745 19 E CB 0.876 30.680 29.700 0.173 0.000 1.155 19 E HN 0.347 nan 8.360 nan 0.000 0.424 20 V N 1.831 121.344 119.914 -0.668 0.000 3.158 20 V HA 0.758 4.877 4.120 -0.000 0.000 0.315 20 V C -2.779 172.578 176.094 -1.228 0.000 1.148 20 V CA -2.745 58.894 62.300 -1.101 0.000 1.042 20 V CB 1.891 33.336 31.823 -0.631 0.000 1.101 20 V HN 0.453 nan 8.190 nan 0.000 0.448 21 P HA 0.236 nan 4.420 nan 0.000 0.272 21 P C 0.197 177.339 177.300 -0.263 0.000 1.223 21 P CA 0.115 62.751 63.100 -0.774 0.000 0.784 21 P CB 0.294 31.587 31.700 -0.678 0.000 0.923 22 E N 2.754 122.911 120.200 -0.072 0.000 2.409 22 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 22 E C 1.486 178.023 176.600 -0.104 0.000 1.024 22 E CA 0.446 56.907 56.400 0.101 0.000 0.861 22 E CB -0.525 29.188 29.700 0.021 0.000 0.788 22 E HN 0.408 nan 8.360 nan 0.000 0.521 23 R N 0.665 120.951 120.500 -0.356 0.000 2.241 23 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 23 R C -0.249 175.719 176.300 -0.553 0.000 1.101 23 R CA 0.613 56.401 56.100 -0.519 0.000 0.995 23 R CB -0.375 29.500 30.300 -0.707 0.000 0.870 23 R HN 0.153 nan 8.270 nan 0.000 0.463 24 Y N 1.913 122.171 120.300 -0.070 0.000 2.367 24 Y HA 0.373 4.923 4.550 -0.000 0.000 0.342 24 Y C 0.067 176.031 175.900 0.107 0.000 0.979 24 Y CA -0.957 57.126 58.100 -0.028 0.000 1.161 24 Y CB 1.157 39.594 38.460 -0.038 0.000 1.155 24 Y HN -0.036 nan 8.280 nan 0.000 0.503 25 Q N 2.052 121.967 119.800 0.191 0.000 2.377 25 Q HA 0.395 4.735 4.340 -0.000 0.000 0.271 25 Q C -0.258 175.850 176.000 0.179 0.000 1.077 25 Q CA -0.781 55.120 55.803 0.163 0.000 0.820 25 Q CB 1.976 30.781 28.738 0.112 0.000 1.347 25 Q HN 0.755 nan 8.270 nan 0.000 0.444 26 N N -0.098 118.675 118.700 0.121 0.000 2.921 26 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 26 N C -0.908 174.627 175.510 0.042 0.000 1.118 26 N CA 0.185 53.283 53.050 0.079 0.000 0.740 26 N CB -1.234 37.314 38.487 0.102 0.000 1.091 26 N HN 0.346 nan 8.380 nan 0.000 0.553 27 L N 0.906 122.141 121.223 0.020 0.000 2.559 27 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 27 L C 1.146 177.935 176.870 -0.135 0.000 1.205 27 L CA 0.327 55.111 54.840 -0.093 0.000 0.907 27 L CB 0.226 42.159 42.059 -0.210 0.000 1.153 27 L HN 0.315 nan 8.230 nan 0.000 0.490 28 S N 5.077 120.695 115.700 -0.136 0.000 2.640 28 S HA 0.604 5.074 4.470 -0.000 0.000 0.320 28 S C -2.609 171.908 174.600 -0.139 0.000 1.097 28 S CA -1.449 56.683 58.200 -0.113 0.000 1.092 28 S CB 1.391 64.558 63.200 -0.054 0.000 0.988 28 S HN 0.343 nan 8.310 nan 0.000 0.470 29 P HA -0.005 nan 4.420 nan 0.000 0.255 29 P C 0.188 177.458 177.300 -0.049 0.000 1.173 29 P CA 0.271 63.304 63.100 -0.111 0.000 0.780 29 P CB 0.773 32.438 31.700 -0.059 0.000 0.758 30 V N 3.555 123.449 119.914 -0.033 0.000 3.271 30 V HA 0.512 4.632 4.120 -0.000 0.000 0.327 30 V C 0.435 176.533 176.094 0.007 0.000 1.389 30 V CA 0.835 63.128 62.300 -0.012 0.000 1.156 30 V CB -0.596 31.219 31.823 -0.014 0.000 1.103 30 V HN 0.820 nan 8.190 nan 0.000 0.453 31 G N -0.770 108.043 108.800 0.021 0.000 2.335 31 G HA2 0.481 4.441 3.960 -0.000 0.000 0.592 31 G HA3 0.481 4.441 3.960 -0.000 0.000 0.592 31 G C -0.610 174.321 174.900 0.051 0.000 1.442 31 G CA -0.015 45.102 45.100 0.028 0.000 0.976 31 G HN 0.969 nan 8.290 nan 0.000 0.652 32 S N -1.253 114.471 115.700 0.040 0.000 2.740 32 S HA 1.177 5.647 4.470 -0.000 0.000 0.300 32 S C 0.507 175.115 174.600 0.014 0.000 1.147 32 S CA 0.194 58.419 58.200 0.041 0.000 0.871 32 S CB 1.858 nan 63.200 nan 0.000 1.173 32 S HN 2.586 nan 8.310 nan 0.000 0.510 33 G N -1.418 107.383 108.800 0.002 0.000 2.510 33 G HA2 0.651 4.611 3.960 -0.000 0.000 0.277 33 G HA3 0.651 4.611 3.960 -0.000 0.000 0.277 33 G C 0.289 175.179 174.900 -0.017 0.000 1.223 33 G CA 0.643 45.737 45.100 -0.009 0.000 0.887 33 G HN 1.547 nan 8.290 nan 0.000 0.485 34 A N -1.706 121.104 122.820 -0.017 0.000 2.275 34 A HA 0.526 4.846 4.320 -0.000 0.000 0.212 34 A C 1.572 179.153 177.584 -0.006 0.000 1.201 34 A CA 1.900 53.931 52.037 -0.010 0.000 0.843 34 A CB -0.685 nan 19.000 nan 0.000 0.873 34 A HN 1.828 nan 8.150 nan 0.000 0.492 35 Y N -1.569 118.712 120.300 -0.031 0.000 2.426 35 Y HA 0.473 5.023 4.550 -0.000 0.000 0.249 35 Y C 0.933 176.778 175.900 -0.091 0.000 1.103 35 Y CA 0.247 58.319 58.100 -0.046 0.000 1.256 35 Y CB -0.051 38.373 38.460 -0.061 0.000 1.208 35 Y HN 1.072 nan 8.280 nan 0.000 0.519 36 G N -0.731 108.015 108.800 -0.090 0.000 2.350 36 G HA2 0.443 4.403 3.960 -0.000 0.000 0.305 36 G HA3 0.443 4.403 3.960 -0.000 0.000 0.305 36 G C -1.010 173.850 174.900 -0.066 0.000 1.479 36 G CA -0.256 44.766 45.100 -0.131 0.000 0.949 36 G HN 0.772 nan 8.290 nan 0.000 0.651 37 S N -1.409 114.260 115.700 -0.051 0.000 2.687 37 S HA 0.836 5.305 4.470 -0.000 0.000 0.283 37 S C 0.009 174.737 174.600 0.214 0.000 1.170 37 S CA -0.775 57.486 58.200 0.101 0.000 1.008 37 S CB 1.977 65.300 63.200 0.204 0.000 1.026 37 S HN 1.087 nan 8.310 nan 0.000 0.541 38 V N 0.309 120.361 119.914 0.230 0.000 2.823 38 V HA 0.597 4.716 4.120 -0.000 0.000 0.312 38 V C -0.727 175.434 176.094 0.112 0.000 1.072 38 V CA -0.673 61.748 62.300 0.202 0.000 0.937 38 V CB 1.704 33.577 31.823 0.083 0.000 1.013 38 V HN 1.054 nan 8.190 nan 0.000 0.430 39 C N 3.770 123.074 119.300 0.005 0.000 2.522 39 C HA 0.772 5.232 4.460 -0.000 0.000 0.344 39 C C 0.562 175.479 174.990 -0.121 0.000 1.104 39 C CA -0.554 58.331 59.018 -0.221 0.000 1.317 39 C CB 0.080 27.358 27.740 -0.769 0.000 1.896 39 C HN 1.125 nan 8.230 nan 0.000 0.443 40 A N 3.976 126.752 122.820 -0.073 0.000 2.445 40 A HA 0.782 5.102 4.320 -0.000 0.000 0.242 40 A C 0.313 177.892 177.584 -0.009 0.000 1.075 40 A CA 0.683 52.709 52.037 -0.019 0.000 0.777 40 A CB 0.361 19.358 19.000 -0.004 0.000 1.013 40 A HN 1.986 nan 8.150 nan 0.000 0.493 41 A N 0.782 123.635 122.820 0.056 0.000 2.564 41 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 41 A C -1.396 176.328 177.584 0.234 0.000 1.102 41 A CA -0.498 51.608 52.037 0.115 0.000 0.660 41 A CB 0.546 19.597 19.000 0.084 0.000 1.283 41 A HN 1.665 nan 8.150 nan 0.000 0.430 42 F N 1.576 121.583 119.950 0.095 0.000 2.411 42 F HA 0.575 5.102 4.527 -0.000 0.000 0.352 42 F C -0.350 175.536 175.800 0.143 0.000 1.123 42 F CA -1.370 56.689 58.000 0.097 0.000 1.044 42 F CB 1.228 40.261 39.000 0.055 0.000 1.135 42 F HN 0.540 nan 8.300 nan 0.000 0.461 43 D N 4.109 124.320 120.400 -0.315 0.000 2.393 43 D HA 0.087 4.727 4.640 -0.000 0.000 0.232 43 D C 1.264 176.981 176.300 -0.973 0.000 1.192 43 D CA 0.138 53.897 54.000 -0.401 0.000 0.882 43 D CB 0.997 41.787 40.800 -0.017 0.000 1.038 43 D HN 0.662 nan 8.370 nan 0.000 0.499 44 T N 1.350 115.297 114.554 -1.013 0.000 3.025 44 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 44 T C 1.550 176.025 174.700 -0.376 0.000 1.126 44 T CA 0.596 62.233 62.100 -0.773 0.000 1.105 44 T CB 0.013 68.636 68.868 -0.410 0.000 0.884 44 T HN 0.107 nan 8.240 nan 0.000 0.522 45 K N 1.389 121.585 120.400 -0.339 0.000 2.137 45 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 45 K C 2.432 178.964 176.600 -0.114 0.000 1.052 45 K CA 1.632 57.802 56.287 -0.195 0.000 0.961 45 K CB -0.376 32.009 32.500 -0.191 0.000 0.741 45 K HN 0.700 nan 8.250 nan 0.000 0.452 46 T N -4.050 110.438 114.554 -0.110 0.000 3.003 46 T HA 0.207 4.557 4.350 -0.000 0.000 0.261 46 T C 0.922 175.630 174.700 0.012 0.000 1.003 46 T CA 0.489 62.565 62.100 -0.041 0.000 0.917 46 T CB 0.408 69.258 68.868 -0.030 0.000 1.084 46 T HN 0.210 nan 8.240 nan 0.000 0.522 47 G N 1.727 110.550 108.800 0.039 0.000 2.350 47 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.298 47 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.298 47 G C -0.338 174.777 174.900 0.357 0.000 1.037 47 G CA 0.421 45.748 45.100 0.378 0.000 1.074 47 G HN 0.697 nan 8.290 nan 0.000 0.511 48 L N -1.395 120.008 121.223 0.300 0.000 2.409 48 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 48 L C 0.637 177.703 176.870 0.326 0.000 0.992 48 L CA -1.330 53.636 54.840 0.210 0.000 0.817 48 L CB 2.152 44.187 42.059 -0.041 0.000 1.350 48 L HN 0.277 nan 8.230 nan 0.000 0.411 49 R N 2.370 123.058 120.500 0.313 0.000 2.288 49 R HA 0.478 4.818 4.340 -0.000 0.000 0.330 49 R C -0.833 175.633 176.300 0.277 0.000 1.069 49 R CA -0.372 55.896 56.100 0.280 0.000 0.941 49 R CB 0.489 30.905 30.300 0.193 0.000 0.998 49 R HN 0.494 nan 8.270 nan 0.000 0.452 50 V N 1.094 121.138 119.914 0.217 0.000 3.096 50 V HA 0.876 4.996 4.120 -0.000 0.000 0.319 50 V C -0.260 175.887 176.094 0.088 0.000 1.103 50 V CA -1.012 61.389 62.300 0.169 0.000 1.016 50 V CB 1.711 33.624 31.823 0.151 0.000 1.090 50 V HN 0.786 nan 8.190 nan 0.000 0.449 51 A N 1.596 124.450 122.820 0.057 0.000 2.267 51 A HA 0.728 5.048 4.320 -0.000 0.000 0.315 51 A C -0.512 177.082 177.584 0.017 0.000 1.297 51 A CA -0.540 51.514 52.037 0.028 0.000 0.865 51 A CB 0.764 19.777 19.000 0.021 0.000 1.165 51 A HN 1.172 nan 8.150 nan 0.000 0.513 52 V N 3.668 123.600 119.914 0.031 0.000 2.339 52 V HA 0.216 4.336 4.120 -0.000 0.000 0.261 52 V C 0.458 176.695 176.094 0.239 0.000 1.058 52 V CA -0.312 62.047 62.300 0.099 0.000 0.897 52 V CB 0.386 32.290 31.823 0.136 0.000 1.052 52 V HN 0.858 nan 8.190 nan 0.000 0.480 53 K N 5.079 125.530 120.400 0.086 0.000 2.201 53 K HA 0.471 4.791 4.320 -0.000 0.000 0.278 53 K C -0.335 176.157 176.600 -0.181 0.000 1.027 53 K CA -0.610 55.688 56.287 0.017 0.000 0.909 53 K CB 1.000 33.465 32.500 -0.058 0.000 1.062 53 K HN 0.604 nan 8.250 nan 0.000 0.465 54 K N 5.972 126.165 120.400 -0.345 0.000 2.323 54 K HA 0.282 4.602 4.320 -0.000 0.000 0.259 54 K C -1.122 175.119 176.600 -0.599 0.000 0.947 54 K CA -0.673 55.108 56.287 -0.842 0.000 0.819 54 K CB 0.799 32.470 32.500 -1.382 0.000 1.109 54 K HN 0.606 nan 8.250 nan 0.000 0.429 55 L N 4.263 125.135 121.223 -0.584 0.000 2.426 55 L HA 0.264 4.604 4.340 -0.000 0.000 0.255 55 L C 0.660 177.259 176.870 -0.452 0.000 1.080 55 L CA -0.580 54.006 54.840 -0.423 0.000 0.960 55 L CB 1.237 43.084 42.059 -0.352 0.000 1.326 55 L HN 0.646 nan 8.230 nan 0.000 0.441 56 S N 1.139 116.591 115.700 -0.413 0.000 2.447 56 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 56 S C 1.653 176.064 174.600 -0.315 0.000 1.006 56 S CA 0.823 58.811 58.200 -0.354 0.000 0.957 56 S CB -0.206 62.814 63.200 -0.300 0.000 0.773 56 S HN 0.664 nan 8.310 nan 0.000 0.507 57 R N 0.786 121.100 120.500 -0.311 0.000 2.609 57 R HA 0.312 4.652 4.340 -0.000 0.000 0.326 57 R C -2.446 173.625 176.300 -0.381 0.000 1.090 57 R CA -1.991 53.918 56.100 -0.320 0.000 1.072 57 R CB -1.813 28.314 30.300 -0.289 0.000 1.330 57 R HN 0.136 nan 8.270 nan 0.000 0.572 58 P HA -0.191 nan 4.420 nan 0.000 0.221 58 P C 0.098 177.109 177.300 -0.481 0.000 1.160 58 P CA 1.697 64.292 63.100 -0.840 0.000 0.933 58 P CB -0.041 30.430 31.700 -2.049 0.000 0.793 59 F N -2.178 117.720 119.950 -0.087 0.000 2.764 59 F HA 0.213 4.740 4.527 -0.000 0.000 0.310 59 F C 1.644 177.409 175.800 -0.058 0.000 1.124 59 F CA -0.624 57.357 58.000 -0.031 0.000 1.252 59 F CB -1.112 37.861 39.000 -0.045 0.000 1.010 59 F HN -0.014 nan 8.300 nan 0.000 0.518 60 Q N 0.510 120.279 119.800 -0.051 0.000 2.482 60 Q HA 0.162 4.502 4.340 -0.000 0.000 0.209 60 Q C 0.108 176.097 176.000 -0.018 0.000 0.961 60 Q CA 0.558 56.294 55.803 -0.112 0.000 0.945 60 Q CB 0.140 28.692 28.738 -0.310 0.000 1.012 60 Q HN 0.254 nan 8.270 nan 0.000 0.515 61 S N -1.596 114.166 115.700 0.102 0.000 2.578 61 S HA 0.294 4.764 4.470 -0.000 0.000 0.272 61 S C 0.319 175.033 174.600 0.190 0.000 1.145 61 S CA -0.925 57.365 58.200 0.150 0.000 0.835 61 S CB 0.165 63.472 63.200 0.179 0.000 1.104 61 S HN 0.109 nan 8.310 nan 0.000 0.458 62 I N 1.638 122.307 120.570 0.166 0.000 2.454 62 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 62 I C 1.941 178.102 176.117 0.073 0.000 1.156 62 I CA 1.132 62.545 61.300 0.188 0.000 1.433 62 I CB -0.966 37.164 38.000 0.216 0.000 1.082 62 I HN 0.666 nan 8.210 nan 0.000 0.432 63 I N -0.415 120.197 120.570 0.070 0.000 2.353 63 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 63 I C 2.384 178.466 176.117 -0.059 0.000 1.119 63 I CA 1.703 62.996 61.300 -0.011 0.000 1.417 63 I CB -1.917 36.080 38.000 -0.004 0.000 1.078 63 I HN 0.200 nan 8.210 nan 0.000 0.421 64 H N 1.565 120.625 119.070 -0.016 0.000 2.307 64 H HA 0.129 4.685 4.556 -0.000 0.000 0.303 64 H C 2.491 177.820 175.328 0.001 0.000 1.073 64 H CA 2.035 58.067 56.048 -0.027 0.000 1.338 64 H CB -0.058 29.691 29.762 -0.023 0.000 1.389 64 H HN 0.338 nan 8.280 nan 0.000 0.503 65 A N 1.061 124.027 122.820 0.243 0.000 1.884 65 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 65 A C 2.166 179.770 177.584 0.034 0.000 1.197 65 A CA 2.228 54.473 52.037 0.347 0.000 0.637 65 A CB -0.611 18.621 19.000 0.385 0.000 0.827 65 A HN 0.407 nan 8.150 nan 0.000 0.450 66 K N -0.437 119.724 120.400 -0.398 0.000 2.026 66 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 66 K C 2.335 178.756 176.600 -0.299 0.000 1.048 66 K CA 1.664 57.477 56.287 -0.789 0.000 0.929 66 K CB -0.182 31.726 32.500 -0.987 0.000 0.713 66 K HN 0.485 nan 8.250 nan 0.000 0.439 67 R N 0.171 120.565 120.500 -0.177 0.000 2.152 67 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 67 R C 1.595 177.847 176.300 -0.080 0.000 1.117 67 R CA 2.124 58.158 56.100 -0.110 0.000 0.981 67 R CB -0.503 29.712 30.300 -0.142 0.000 0.870 67 R HN 0.072 nan 8.270 nan 0.000 0.451 68 T N -0.242 114.287 114.554 -0.041 0.000 2.851 68 T HA -0.118 4.232 4.350 -0.000 0.000 0.262 68 T C 1.237 175.956 174.700 0.031 0.000 1.043 68 T CA 1.278 63.369 62.100 -0.016 0.000 1.140 68 T CB -0.445 68.419 68.868 -0.007 0.000 0.872 68 T HN 0.377 nan 8.240 nan 0.000 0.446 69 Y N 2.138 122.411 120.300 -0.046 0.000 2.242 69 Y HA -0.000 4.550 4.550 -0.000 0.000 0.291 69 Y C 2.629 178.393 175.900 -0.227 0.000 1.137 69 Y CA 1.109 59.158 58.100 -0.085 0.000 1.181 69 Y CB -0.160 38.247 38.460 -0.089 0.000 0.989 69 Y HN -0.049 nan 8.280 nan 0.000 0.527 70 R N 0.533 120.887 120.500 -0.243 0.000 2.070 70 R HA -0.241 4.099 4.340 -0.000 0.000 0.232 70 R C 2.372 178.576 176.300 -0.159 0.000 1.138 70 R CA 2.038 58.018 56.100 -0.201 0.000 0.936 70 R CB -0.497 29.850 30.300 0.079 0.000 0.839 70 R HN 0.531 nan 8.270 nan 0.000 0.429 71 E N 0.143 120.270 120.200 -0.122 0.000 2.097 71 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 71 E C 1.958 178.460 176.600 -0.163 0.000 1.000 71 E CA 1.547 57.870 56.400 -0.129 0.000 0.804 71 E CB -0.154 29.478 29.700 -0.114 0.000 0.740 71 E HN 0.248 nan 8.360 nan 0.000 0.454 72 L N 1.323 122.435 121.223 -0.185 0.000 1.994 72 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 72 L C 2.240 179.005 176.870 -0.175 0.000 1.071 72 L CA 1.803 56.540 54.840 -0.172 0.000 0.745 72 L CB -0.888 41.078 42.059 -0.155 0.000 0.892 72 L HN 0.087 nan 8.230 nan 0.000 0.431 73 R N -0.532 119.779 120.500 -0.314 0.000 2.096 73 R HA -0.192 4.147 4.340 -0.000 0.000 0.240 73 R C 2.202 178.536 176.300 0.057 0.000 1.139 73 R CA 1.606 57.602 56.100 -0.173 0.000 0.952 73 R CB -1.319 28.763 30.300 -0.362 0.000 0.854 73 R HN 0.331 nan 8.270 nan 0.000 0.436 74 L N 0.832 122.035 121.223 -0.033 0.000 1.970 74 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 74 L C 2.339 179.100 176.870 -0.181 0.000 1.071 74 L CA 1.480 56.208 54.840 -0.186 0.000 0.751 74 L CB -0.970 40.932 42.059 -0.262 0.000 0.889 74 L HN 0.056 nan 8.230 nan 0.000 0.432 75 L N -0.319 120.791 121.223 -0.189 0.000 1.978 75 L HA -0.298 4.042 4.340 -0.000 0.000 0.218 75 L C 2.534 179.399 176.870 -0.008 0.000 1.075 75 L CA 1.917 56.668 54.840 -0.148 0.000 0.767 75 L CB -0.768 41.217 42.059 -0.123 0.000 0.890 75 L HN 0.245 nan 8.230 nan 0.000 0.434 76 K N -1.836 118.602 120.400 0.062 0.000 2.160 76 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 76 K C 2.195 178.884 176.600 0.148 0.000 1.047 76 K CA 1.324 57.704 56.287 0.155 0.000 0.930 76 K CB -0.284 32.318 32.500 0.170 0.000 0.720 76 K HN 0.467 nan 8.250 nan 0.000 0.450 77 H N -0.213 118.892 119.070 0.058 0.000 2.403 77 H HA 0.039 4.595 4.556 -0.000 0.000 0.298 77 H C 0.141 175.536 175.328 0.112 0.000 1.059 77 H CA 0.427 56.531 56.048 0.093 0.000 1.363 77 H CB 0.301 30.121 29.762 0.096 0.000 1.410 77 H HN 0.008 nan 8.280 nan 0.000 0.528 78 M N 2.687 122.357 119.600 0.117 0.000 2.685 78 M HA -0.030 4.450 4.480 -0.000 0.000 0.344 78 M C -0.179 176.150 176.300 0.048 0.000 1.754 78 M CA 0.652 56.019 55.300 0.112 0.000 1.263 78 M CB -0.402 32.191 32.600 -0.013 0.000 2.042 78 M HN -0.000 nan 8.290 nan 0.000 0.459 79 K N 3.310 123.739 120.400 0.048 0.000 2.753 79 K HA 0.338 4.658 4.320 -0.000 0.000 0.185 79 K C -0.996 175.459 176.600 -0.242 0.000 1.071 79 K CA -0.324 55.938 56.287 -0.042 0.000 0.999 79 K CB 1.092 33.600 32.500 0.012 0.000 1.244 79 K HN 0.695 nan 8.250 nan 0.000 0.594 80 H N -0.628 118.177 119.070 -0.440 0.000 2.996 80 H HA 0.121 4.677 4.556 -0.000 0.000 0.368 80 H C 0.770 175.942 175.328 -0.260 0.000 1.185 80 H CA -0.408 55.309 56.048 -0.552 0.000 1.160 80 H CB 2.184 31.270 29.762 -1.127 0.000 1.820 80 H HN 0.343 nan 8.280 nan 0.000 0.547 81 E N 2.031 121.924 120.200 -0.513 0.000 2.058 81 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 81 E C 0.145 176.753 176.600 0.013 0.000 0.997 81 E CA 1.661 57.935 56.400 -0.210 0.000 0.801 81 E CB 0.066 29.609 29.700 -0.261 0.000 0.746 81 E HN 0.692 nan 8.360 nan 0.000 0.450 82 N N -0.616 118.239 118.700 0.259 0.000 2.346 82 N HA 0.094 4.834 4.740 -0.000 0.000 0.225 82 N C -1.421 174.131 175.510 0.070 0.000 1.144 82 N CA -0.334 52.792 53.050 0.125 0.000 0.837 82 N CB 1.428 39.943 38.487 0.047 0.000 1.069 82 N HN -0.130 nan 8.380 nan 0.000 0.487 83 V N 1.847 121.818 119.914 0.095 0.000 2.532 83 V HA 0.206 4.326 4.120 -0.000 0.000 0.294 83 V C -0.429 175.712 176.094 0.079 0.000 1.036 83 V CA -0.835 61.516 62.300 0.085 0.000 0.876 83 V CB 1.677 33.538 31.823 0.063 0.000 1.012 83 V HN 0.164 nan 8.190 nan 0.000 0.432 84 I N 4.633 125.261 120.570 0.098 0.000 2.821 84 I HA 0.117 4.286 4.170 -0.000 0.000 0.294 84 I C 1.136 177.277 176.117 0.041 0.000 1.210 84 I CA 1.139 62.482 61.300 0.072 0.000 1.430 84 I CB 0.377 38.419 38.000 0.070 0.000 1.356 84 I HN 0.687 nan 8.210 nan 0.000 0.563 85 G N 6.787 115.614 108.800 0.045 0.000 2.552 85 G HA2 0.467 4.427 3.960 -0.000 0.000 0.324 85 G HA3 0.467 4.427 3.960 -0.000 0.000 0.324 85 G C -0.556 174.380 174.900 0.060 0.000 1.217 85 G CA -0.778 44.343 45.100 0.035 0.000 0.989 85 G HN 0.513 nan 8.290 nan 0.000 0.490 86 L N 1.734 123.012 121.223 0.091 0.000 2.433 86 L HA 0.223 4.563 4.340 -0.000 0.000 0.284 86 L C 1.020 178.035 176.870 0.241 0.000 1.120 86 L CA -0.138 54.776 54.840 0.125 0.000 0.879 86 L CB 0.605 42.766 42.059 0.170 0.000 1.232 86 L HN 0.553 nan 8.230 nan 0.000 0.454 87 L N 3.303 124.622 121.223 0.161 0.000 2.095 87 L HA 0.026 4.366 4.340 -0.000 0.000 0.204 87 L C 0.172 177.199 176.870 0.261 0.000 1.080 87 L CA 0.999 55.968 54.840 0.215 0.000 0.759 87 L CB 0.140 42.292 42.059 0.156 0.000 0.914 87 L HN 0.645 nan 8.230 nan 0.000 0.439 88 D N -2.097 118.316 120.400 0.022 0.000 2.706 88 D HA 0.366 5.006 4.640 -0.000 0.000 0.225 88 D C -1.655 174.415 176.300 -0.383 0.000 1.241 88 D CA -0.194 53.708 54.000 -0.163 0.000 0.784 88 D CB 2.339 43.267 40.800 0.212 0.000 1.521 88 D HN -0.266 nan 8.370 nan 0.000 0.461 89 V N 4.097 123.653 119.914 -0.595 0.000 2.686 89 V HA 0.918 5.038 4.120 -0.000 0.000 0.306 89 V C -1.633 174.370 176.094 -0.151 0.000 1.065 89 V CA -0.401 61.623 62.300 -0.459 0.000 0.894 89 V CB 1.033 32.530 31.823 -0.542 0.000 1.004 89 V HN 0.540 nan 8.190 nan 0.000 0.424 90 F N 2.607 122.564 119.950 0.010 0.000 2.745 90 F HA 0.934 5.461 4.527 -0.000 0.000 0.316 90 F C -0.765 175.204 175.800 0.282 0.000 1.155 90 F CA -0.478 57.597 58.000 0.125 0.000 0.937 90 F CB 1.704 40.776 39.000 0.121 0.000 1.361 90 F HN 0.622 nan 8.300 nan 0.000 0.472 91 T N 0.619 115.607 114.554 0.724 0.000 3.041 91 T HA 0.463 4.813 4.350 -0.000 0.000 0.321 91 T C -2.662 172.378 174.700 0.567 0.000 1.184 91 T CA -1.427 61.084 62.100 0.685 0.000 1.050 91 T CB 1.979 71.236 68.868 0.649 0.000 1.159 91 T HN 0.542 nan 8.240 nan 0.000 0.469 92 P HA 0.199 nan 4.420 nan 0.000 0.239 92 P C 0.451 177.696 177.300 -0.092 0.000 1.184 92 P CA 0.041 63.100 63.100 -0.067 0.000 0.760 92 P CB -0.262 31.536 31.700 0.163 0.000 0.884 93 A N 0.636 123.553 122.820 0.162 0.000 2.462 93 A HA 0.157 4.477 4.320 -0.000 0.000 0.243 93 A C 1.276 178.916 177.584 0.094 0.000 1.076 93 A CA -0.122 52.019 52.037 0.174 0.000 0.773 93 A CB 0.049 19.286 19.000 0.395 0.000 1.010 93 A HN 0.001 nan 8.150 nan 0.000 0.493 94 R N 0.089 120.613 120.500 0.040 0.000 2.334 94 R HA 0.150 4.490 4.340 -0.000 0.000 0.212 94 R C 0.379 176.704 176.300 0.042 0.000 0.897 94 R CA 0.846 56.959 56.100 0.021 0.000 1.056 94 R CB 0.212 30.501 30.300 -0.018 0.000 1.046 94 R HN 0.903 nan 8.270 nan 0.000 0.513 95 S N -1.889 113.820 115.700 0.013 0.000 2.672 95 S HA 0.108 4.578 4.470 -0.000 0.000 0.271 95 S C 0.035 174.445 174.600 -0.317 0.000 1.171 95 S CA -0.881 57.263 58.200 -0.095 0.000 0.817 95 S CB 0.659 63.820 63.200 -0.065 0.000 1.150 95 S HN -0.035 nan 8.310 nan 0.000 0.478 96 L N 1.442 122.386 121.223 -0.466 0.000 2.179 96 L HA 0.306 4.646 4.340 -0.000 0.000 0.208 96 L C 2.118 178.886 176.870 -0.170 0.000 1.096 96 L CA 2.056 56.562 54.840 -0.556 0.000 0.779 96 L CB -1.449 40.339 42.059 -0.452 0.000 0.922 96 L HN 0.844 nan 8.230 nan 0.000 0.443 97 E N 0.520 120.653 120.200 -0.112 0.000 2.051 97 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 97 E C 1.737 178.332 176.600 -0.008 0.000 0.991 97 E CA 1.738 58.109 56.400 -0.049 0.000 0.799 97 E CB -0.339 29.335 29.700 -0.043 0.000 0.748 97 E HN 0.762 nan 8.360 nan 0.000 0.449 98 E N 0.169 120.375 120.200 0.010 0.000 2.437 98 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 98 E C -0.270 176.401 176.600 0.118 0.000 1.054 98 E CA -0.371 56.055 56.400 0.043 0.000 0.874 98 E CB -0.214 29.507 29.700 0.035 0.000 1.011 98 E HN 0.135 nan 8.360 nan 0.000 0.474 99 F N 2.454 122.381 119.950 -0.039 0.000 2.566 99 F HA 0.279 4.806 4.527 -0.000 0.000 0.349 99 F C 0.415 176.309 175.800 0.157 0.000 1.245 99 F CA -0.801 57.227 58.000 0.048 0.000 1.169 99 F CB 0.004 38.974 39.000 -0.050 0.000 1.470 99 F HN -0.117 nan 8.300 nan 0.000 0.634 100 N N 2.113 120.679 118.700 -0.224 0.000 2.513 100 N HA -0.020 4.720 4.740 -0.000 0.000 0.196 100 N C -0.369 174.888 175.510 -0.422 0.000 1.041 100 N CA 0.505 53.380 53.050 -0.291 0.000 0.916 100 N CB 0.116 38.535 38.487 -0.112 0.000 1.172 100 N HN 0.428 nan 8.380 nan 0.000 0.444 101 D N 0.543 120.829 120.400 -0.191 0.000 2.264 101 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 101 D C -0.671 175.627 176.300 -0.003 0.000 1.070 101 D CA -0.074 53.829 54.000 -0.162 0.000 0.912 101 D CB 2.548 43.331 40.800 -0.028 0.000 1.193 101 D HN -0.255 nan 8.370 nan 0.000 0.427 102 V N 2.803 122.609 119.914 -0.180 0.000 2.638 102 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 102 V C -1.528 174.347 176.094 -0.365 0.000 1.052 102 V CA -0.605 61.672 62.300 -0.038 0.000 0.885 102 V CB 1.308 33.154 31.823 0.039 0.000 0.999 102 V HN 0.377 nan 8.190 nan 0.000 0.424 103 Y N 5.636 125.636 120.300 -0.499 0.000 2.352 103 Y HA 0.702 5.252 4.550 -0.000 0.000 0.339 103 Y C -0.102 175.356 175.900 -0.737 0.000 0.992 103 Y CA -0.788 56.850 58.100 -0.770 0.000 1.100 103 Y CB 1.741 39.328 38.460 -1.454 0.000 1.192 103 Y HN 0.423 nan 8.280 nan 0.000 0.458 104 L N 3.494 124.511 121.223 -0.343 0.000 2.317 104 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 104 L C -0.821 175.938 176.870 -0.184 0.000 1.024 104 L CA -0.814 53.868 54.840 -0.264 0.000 0.810 104 L CB 1.663 43.607 42.059 -0.192 0.000 1.240 104 L HN 0.322 nan 8.230 nan 0.000 0.427 105 V N 1.740 121.563 119.914 -0.152 0.000 2.409 105 V HA 0.545 4.664 4.120 -0.000 0.000 0.290 105 V C 0.016 176.107 176.094 -0.004 0.000 1.017 105 V CA -0.384 61.874 62.300 -0.070 0.000 0.841 105 V CB 1.784 33.578 31.823 -0.049 0.000 1.003 105 V HN 0.954 nan 8.190 nan 0.000 0.426 106 T N 0.791 115.359 114.554 0.025 0.000 2.841 106 T HA 0.561 4.911 4.350 -0.000 0.000 0.276 106 T C -0.591 174.195 174.700 0.144 0.000 1.003 106 T CA -0.680 61.463 62.100 0.071 0.000 0.995 106 T CB 1.628 70.519 68.868 0.039 0.000 1.260 106 T HN 0.615 nan 8.240 nan 0.000 0.581 107 H N 0.282 119.377 119.070 0.041 0.000 2.552 107 H HA 0.421 4.977 4.556 -0.000 0.000 0.311 107 H C -0.707 174.646 175.328 0.042 0.000 1.071 107 H CA -1.599 54.479 56.048 0.051 0.000 1.307 107 H CB 0.115 29.908 29.762 0.051 0.000 1.416 107 H HN 0.521 nan 8.280 nan 0.000 0.464 108 L N 7.779 129.026 121.223 0.038 0.000 2.356 108 L HA 0.150 4.490 4.340 -0.000 0.000 0.282 108 L C 0.018 176.681 176.870 -0.345 0.000 1.132 108 L CA -0.226 54.542 54.840 -0.120 0.000 0.923 108 L CB -0.382 41.691 42.059 0.023 0.000 1.278 108 L HN 0.740 nan 8.230 nan 0.000 0.436 109 M N 3.789 123.068 119.600 -0.535 0.000 2.149 109 M HA 0.552 5.031 4.480 -0.000 0.000 0.342 109 M C 0.757 176.959 176.300 -0.165 0.000 1.068 109 M CA 0.152 55.194 55.300 -0.430 0.000 0.991 109 M CB 1.417 33.700 32.600 -0.528 0.000 1.596 109 M HN 0.555 nan 8.290 nan 0.000 0.439 110 G N 3.592 112.346 108.800 -0.077 0.000 2.602 110 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.306 110 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.306 110 G C -0.361 174.511 174.900 -0.048 0.000 1.301 110 G CA 0.279 45.353 45.100 -0.043 0.000 0.974 110 G HN 1.621 nan 8.290 nan 0.000 0.547 111 A N -0.351 122.443 122.820 -0.044 0.000 2.430 111 A HA 0.722 5.042 4.320 -0.000 0.000 0.300 111 A C -0.172 177.383 177.584 -0.048 0.000 1.124 111 A CA 0.664 52.677 52.037 -0.041 0.000 0.766 111 A CB 1.361 20.342 19.000 -0.030 0.000 1.328 111 A HN 1.763 nan 8.150 nan 0.000 0.424 112 D N 0.191 120.564 120.400 -0.045 0.000 2.362 112 D HA 0.171 4.811 4.640 -0.000 0.000 0.242 112 D C 0.942 177.210 176.300 -0.054 0.000 1.132 112 D CA -0.600 53.369 54.000 -0.052 0.000 0.907 112 D CB 0.507 41.279 40.800 -0.047 0.000 1.195 112 D HN 0.166 nan 8.370 nan 0.000 0.429 113 L N 2.007 123.188 121.223 -0.069 0.000 2.051 113 L HA -0.233 4.107 4.340 -0.000 0.000 0.214 113 L C 1.763 178.605 176.870 -0.047 0.000 1.076 113 L CA 1.726 56.525 54.840 -0.069 0.000 0.758 113 L CB -1.634 40.369 42.059 -0.093 0.000 0.890 113 L HN 0.624 nan 8.230 nan 0.000 0.433 114 N N 0.141 118.817 118.700 -0.039 0.000 2.021 114 N HA -0.246 4.494 4.740 -0.000 0.000 0.198 114 N C 1.637 177.144 175.510 -0.004 0.000 1.041 114 N CA 1.772 54.817 53.050 -0.008 0.000 0.862 114 N CB -0.371 38.118 38.487 0.003 0.000 1.048 114 N HN 0.483 nan 8.380 nan 0.000 0.427 115 N N 0.525 119.217 118.700 -0.012 0.000 2.036 115 N HA -0.156 4.583 4.740 -0.000 0.000 0.195 115 N C 1.918 177.418 175.510 -0.016 0.000 1.037 115 N CA 1.080 54.124 53.050 -0.011 0.000 0.855 115 N CB -0.243 38.234 38.487 -0.015 0.000 1.033 115 N HN 0.149 nan 8.380 nan 0.000 0.423 116 I N 0.842 121.395 120.570 -0.028 0.000 2.248 116 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 116 I C 2.328 178.426 176.117 -0.031 0.000 1.107 116 I CA 0.838 62.115 61.300 -0.038 0.000 1.373 116 I CB -0.351 37.614 38.000 -0.058 0.000 1.055 116 I HN -0.036 nan 8.210 nan 0.000 0.418 117 V N 0.537 120.438 119.914 -0.021 0.000 2.307 117 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 117 V C 2.191 178.286 176.094 0.001 0.000 1.045 117 V CA 1.883 64.178 62.300 -0.007 0.000 1.024 117 V CB -0.484 31.342 31.823 0.006 0.000 0.651 117 V HN 0.447 nan 8.190 nan 0.000 0.449 118 K N -0.514 119.889 120.400 0.005 0.000 2.515 118 K HA -0.121 4.199 4.320 -0.000 0.000 0.196 118 K C 1.784 178.387 176.600 0.005 0.000 1.038 118 K CA 1.283 57.575 56.287 0.009 0.000 0.967 118 K CB -0.366 32.141 32.500 0.013 0.000 0.780 118 K HN 0.677 nan 8.250 nan 0.000 0.483 119 C N -0.786 118.513 119.300 -0.001 0.000 3.730 119 C HA 0.194 4.654 4.460 -0.000 0.000 0.397 119 C C 0.053 175.041 174.990 -0.003 0.000 1.468 119 C CA -0.325 58.692 59.018 -0.002 0.000 1.931 119 C CB 0.051 27.787 27.740 -0.007 0.000 2.773 119 C HN 0.414 nan 8.230 nan 0.000 0.692 120 Q N 1.600 121.396 119.800 -0.007 0.000 2.377 120 Q HA 0.335 4.675 4.340 -0.000 0.000 0.279 120 Q C -1.465 174.539 176.000 0.006 0.000 1.049 120 Q CA -0.322 55.479 55.803 -0.003 0.000 0.825 120 Q CB 1.245 29.967 28.738 -0.026 0.000 1.401 120 Q HN 0.428 nan 8.270 nan 0.000 0.404 121 K N 4.853 125.269 120.400 0.027 0.000 2.257 121 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 121 K C -0.950 175.700 176.600 0.084 0.000 1.098 121 K CA -0.374 55.939 56.287 0.044 0.000 0.943 121 K CB 0.112 32.638 32.500 0.043 0.000 1.316 121 K HN 0.579 nan 8.250 nan 0.000 0.447 122 L N 2.940 124.217 121.223 0.089 0.000 2.483 122 L HA 0.059 4.399 4.340 -0.000 0.000 0.275 122 L C 1.082 178.101 176.870 0.248 0.000 1.220 122 L CA 0.171 55.136 54.840 0.208 0.000 0.833 122 L CB 0.471 42.607 42.059 0.128 0.000 1.102 122 L HN 0.713 nan 8.230 nan 0.000 0.490 123 T N -3.068 111.700 114.554 0.356 0.000 2.927 123 T HA 0.165 4.515 4.350 -0.000 0.000 0.281 123 T C 0.676 175.447 174.700 0.119 0.000 0.998 123 T CA -0.605 61.570 62.100 0.125 0.000 1.019 123 T CB 1.317 70.161 68.868 -0.040 0.000 1.061 123 T HN 0.656 nan 8.240 nan 0.000 0.518 124 D N 0.071 120.524 120.400 0.088 0.000 2.182 124 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 124 D C 1.502 177.879 176.300 0.128 0.000 0.986 124 D CA 1.278 55.354 54.000 0.127 0.000 0.847 124 D CB -0.188 40.679 40.800 0.111 0.000 0.942 124 D HN 0.581 nan 8.370 nan 0.000 0.467 125 D N -1.011 119.416 120.400 0.045 0.000 2.097 125 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 125 D C 1.875 178.255 176.300 0.133 0.000 0.989 125 D CA 0.981 55.005 54.000 0.040 0.000 0.827 125 D CB -0.372 40.378 40.800 -0.083 0.000 0.966 125 D HN 0.515 nan 8.370 nan 0.000 0.456 126 H N -0.079 119.080 119.070 0.148 0.000 2.267 126 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 126 H C 2.343 177.765 175.328 0.156 0.000 1.080 126 H CA 1.403 57.543 56.048 0.152 0.000 1.278 126 H CB -0.070 29.754 29.762 0.103 0.000 1.365 126 H HN -0.065 nan 8.280 nan 0.000 0.489 127 V N 0.879 120.966 119.914 0.287 0.000 2.282 127 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 127 V C 2.282 178.562 176.094 0.311 0.000 1.057 127 V CA 2.049 64.495 62.300 0.243 0.000 1.032 127 V CB -0.744 31.219 31.823 0.233 0.000 0.645 127 V HN 0.467 nan 8.190 nan 0.000 0.447 128 Q N -1.147 118.851 119.800 0.330 0.000 2.029 128 Q HA -0.265 4.075 4.340 -0.000 0.000 0.209 128 Q C 2.207 178.385 176.000 0.296 0.000 0.999 128 Q CA 2.506 58.499 55.803 0.317 0.000 0.857 128 Q CB -0.318 28.526 28.738 0.177 0.000 0.926 128 Q HN 0.635 nan 8.270 nan 0.000 0.415 129 F N 0.820 120.700 119.950 -0.116 0.000 2.113 129 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 129 F C 1.849 177.532 175.800 -0.195 0.000 1.103 129 F CA 1.112 58.773 58.000 -0.565 0.000 1.248 129 F CB -0.483 38.211 39.000 -0.510 0.000 0.999 129 F HN 0.017 nan 8.300 nan 0.000 0.475 130 L N -0.297 120.851 121.223 -0.124 0.000 1.956 130 L HA -0.305 4.034 4.340 -0.000 0.000 0.216 130 L C 2.505 179.261 176.870 -0.191 0.000 1.073 130 L CA 1.218 55.936 54.840 -0.204 0.000 0.762 130 L CB -0.848 41.180 42.059 -0.052 0.000 0.889 130 L HN 0.079 nan 8.230 nan 0.000 0.433 131 I N -0.871 119.680 120.570 -0.032 0.000 2.264 131 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 131 I C 2.460 178.439 176.117 -0.230 0.000 1.111 131 I CA 1.584 62.864 61.300 -0.032 0.000 1.382 131 I CB -1.318 36.800 38.000 0.198 0.000 1.060 131 I HN 0.328 nan 8.210 nan 0.000 0.418 132 Y N 1.937 121.955 120.300 -0.469 0.000 2.165 132 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 132 Y C 2.722 178.335 175.900 -0.479 0.000 1.155 132 Y CA 1.968 59.602 58.100 -0.778 0.000 1.164 132 Y CB -0.393 37.703 38.460 -0.608 0.000 0.978 132 Y HN 0.220 nan 8.280 nan 0.000 0.513 133 Q N 0.061 119.625 119.800 -0.394 0.000 2.124 133 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 133 Q C 2.314 178.092 176.000 -0.370 0.000 0.977 133 Q CA 2.012 57.572 55.803 -0.405 0.000 0.850 133 Q CB -0.178 28.286 28.738 -0.456 0.000 0.901 133 Q HN 0.606 nan 8.270 nan 0.000 0.429 134 I N 0.253 120.622 120.570 -0.336 0.000 2.226 134 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 134 I C 2.001 177.926 176.117 -0.321 0.000 1.100 134 I CA 1.044 62.170 61.300 -0.290 0.000 1.374 134 I CB -0.137 37.718 38.000 -0.240 0.000 1.057 134 I HN 0.200 nan 8.210 nan 0.000 0.413 135 L N 0.033 121.032 121.223 -0.373 0.000 2.017 135 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 135 L C 2.732 179.375 176.870 -0.379 0.000 1.073 135 L CA 1.342 55.969 54.840 -0.354 0.000 0.745 135 L CB -0.599 41.222 42.059 -0.397 0.000 0.894 135 L HN 0.159 nan 8.230 nan 0.000 0.432 136 R N 0.151 120.340 120.500 -0.517 0.000 2.105 136 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 136 R C 2.176 178.294 176.300 -0.303 0.000 1.135 136 R CA 1.522 57.395 56.100 -0.379 0.000 0.967 136 R CB -0.417 29.625 30.300 -0.430 0.000 0.861 136 R HN 0.437 nan 8.270 nan 0.000 0.442 137 G N 0.479 109.060 108.800 -0.365 0.000 2.408 137 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 137 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 137 G C 1.445 176.114 174.900 -0.385 0.000 1.156 137 G CA 0.110 44.906 45.100 -0.506 0.000 0.793 137 G HN 0.175 nan 8.290 nan 0.000 0.535 138 L N 0.347 121.353 121.223 -0.362 0.000 2.046 138 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 138 L C 2.844 179.442 176.870 -0.454 0.000 1.077 138 L CA 1.885 56.431 54.840 -0.489 0.000 0.747 138 L CB -0.407 41.364 42.059 -0.480 0.000 0.896 138 L HN 0.319 nan 8.230 nan 0.000 0.432 139 K N -0.205 120.049 120.400 -0.243 0.000 2.044 139 K HA -0.300 4.019 4.320 -0.000 0.000 0.210 139 K C 2.235 178.817 176.600 -0.030 0.000 1.049 139 K CA 1.933 58.170 56.287 -0.083 0.000 0.927 139 K CB -0.540 31.943 32.500 -0.028 0.000 0.713 139 K HN 0.177 nan 8.250 nan 0.000 0.443 140 Y N 1.118 121.302 120.300 -0.194 0.000 2.097 140 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 140 Y C 1.800 177.670 175.900 -0.051 0.000 1.152 140 Y CA 2.009 60.036 58.100 -0.122 0.000 1.136 140 Y CB -0.171 38.100 38.460 -0.314 0.000 0.975 140 Y HN 0.057 nan 8.280 nan 0.000 0.498 141 I N -0.164 120.449 120.570 0.071 0.000 2.058 141 I HA -0.433 3.737 4.170 -0.000 0.000 0.235 141 I C 2.347 178.508 176.117 0.073 0.000 1.053 141 I CA 2.217 63.565 61.300 0.080 0.000 1.313 141 I CB -0.915 37.111 38.000 0.043 0.000 1.039 141 I HN 0.379 nan 8.210 nan 0.000 0.396 142 H N 0.034 119.115 119.070 0.018 0.000 2.466 142 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 142 H C 2.477 177.806 175.328 0.001 0.000 1.113 142 H CA 1.237 57.294 56.048 0.016 0.000 1.273 142 H CB -0.075 29.698 29.762 0.018 0.000 1.371 142 H HN 0.435 nan 8.280 nan 0.000 0.528 143 S N 0.713 116.461 115.700 0.080 0.000 2.399 143 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 143 S C 2.142 176.747 174.600 0.008 0.000 1.022 143 S CA 0.728 58.939 58.200 0.019 0.000 0.983 143 S CB -0.061 63.109 63.200 -0.051 0.000 0.803 143 S HN 0.431 nan 8.310 nan 0.000 0.480 144 A N 0.246 123.062 122.820 -0.006 0.000 2.251 144 A HA 0.335 4.655 4.320 -0.000 0.000 0.209 144 A C 0.780 178.413 177.584 0.082 0.000 1.187 144 A CA 0.608 52.668 52.037 0.038 0.000 0.823 144 A CB -0.354 18.662 19.000 0.027 0.000 0.846 144 A HN 0.441 nan 8.150 nan 0.000 0.486 145 D N -2.050 118.400 120.400 0.084 0.000 2.981 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 145 D C -0.051 176.313 176.300 0.106 0.000 1.049 145 D CA 1.039 55.092 54.000 0.088 0.000 1.003 145 D CB -1.709 39.135 40.800 0.073 0.000 1.085 145 D HN 0.552 nan 8.370 nan 0.000 0.432 146 I N 0.652 121.294 120.570 0.121 0.000 2.764 146 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 146 I C 0.791 177.036 176.117 0.214 0.000 1.045 146 I CA -0.375 61.006 61.300 0.134 0.000 1.340 146 I CB 0.954 38.995 38.000 0.069 0.000 1.436 146 I HN -0.136 nan 8.210 nan 0.000 0.567 147 I N 3.701 124.383 120.570 0.187 0.000 2.468 147 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 147 I C 0.984 177.187 176.117 0.145 0.000 1.038 147 I CA -0.495 60.923 61.300 0.197 0.000 1.083 147 I CB 1.504 39.607 38.000 0.172 0.000 1.223 147 I HN 0.670 nan 8.210 nan 0.000 0.443 148 H N 7.155 126.209 119.070 -0.027 0.000 2.265 148 H HA -0.156 4.400 4.556 -0.000 0.000 0.295 148 H C 0.978 176.249 175.328 -0.095 0.000 1.084 148 H CA 2.673 58.586 56.048 -0.226 0.000 1.261 148 H CB 0.414 29.922 29.762 -0.423 0.000 1.360 148 H HN 0.647 nan 8.280 nan 0.000 0.487 149 R N -0.931 119.649 120.500 0.133 0.000 3.840 149 R HA -0.198 4.142 4.340 -0.000 0.000 0.464 149 R C -0.297 176.040 176.300 0.063 0.000 0.986 149 R CA 1.226 57.339 56.100 0.022 0.000 1.305 149 R CB -1.702 28.563 30.300 -0.059 0.000 1.950 149 R HN 0.394 nan 8.270 nan 0.000 0.526 150 D N 0.124 120.697 120.400 0.288 0.000 3.078 150 D HA 0.246 4.886 4.640 -0.000 0.000 0.363 150 D C -0.800 175.559 176.300 0.098 0.000 1.391 150 D CA -0.250 53.864 54.000 0.190 0.000 0.754 150 D CB 0.459 41.336 40.800 0.129 0.000 1.238 150 D HN 0.113 nan 8.370 nan 0.000 0.500 151 L N 2.144 123.290 121.223 -0.127 0.000 2.361 151 L HA 0.349 4.688 4.340 -0.000 0.000 0.278 151 L C 0.180 176.877 176.870 -0.288 0.000 1.113 151 L CA 0.375 54.983 54.840 -0.385 0.000 0.849 151 L CB 0.365 42.185 42.059 -0.399 0.000 1.155 151 L HN 0.135 nan 8.230 nan 0.000 0.452 152 K N 2.483 122.672 120.400 -0.352 0.000 2.568 152 K HA 0.407 4.727 4.320 -0.000 0.000 0.273 152 K C -2.670 173.684 176.600 -0.410 0.000 0.951 152 K CA -1.779 54.182 56.287 -0.543 0.000 0.854 152 K CB 1.325 33.622 32.500 -0.338 0.000 1.424 152 K HN -0.092 nan 8.250 nan 0.000 0.427 153 P HA -0.241 nan 4.420 nan 0.000 0.221 153 P C 0.730 177.943 177.300 -0.145 0.000 1.141 153 P CA 1.541 64.496 63.100 -0.242 0.000 0.794 153 P CB 0.042 31.641 31.700 -0.168 0.000 0.764 154 S N -3.379 112.243 115.700 -0.129 0.000 2.575 154 S HA 0.120 4.590 4.470 -0.000 0.000 0.215 154 S C 0.999 175.559 174.600 -0.067 0.000 0.966 154 S CA -0.112 58.046 58.200 -0.070 0.000 0.911 154 S CB -0.784 62.394 63.200 -0.038 0.000 0.780 154 S HN 0.174 nan 8.310 nan 0.000 0.514 155 N N 0.980 119.619 118.700 -0.103 0.000 2.416 155 N HA 0.394 5.134 4.740 -0.000 0.000 0.267 155 N C -1.471 173.974 175.510 -0.109 0.000 1.294 155 N CA -0.047 52.959 53.050 -0.073 0.000 0.891 155 N CB 0.732 39.185 38.487 -0.057 0.000 1.238 155 N HN 0.271 nan 8.380 nan 0.000 0.508 156 L N 1.388 122.545 121.223 -0.111 0.000 2.491 156 L HA 0.539 4.879 4.340 -0.000 0.000 0.267 156 L C -0.706 176.108 176.870 -0.093 0.000 0.971 156 L CA -0.626 54.143 54.840 -0.119 0.000 0.857 156 L CB 1.838 43.802 42.059 -0.157 0.000 1.226 156 L HN 0.006 nan 8.230 nan 0.000 0.408 157 A N 3.899 126.671 122.820 -0.080 0.000 2.301 157 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 157 A C -0.476 177.059 177.584 -0.082 0.000 1.185 157 A CA -0.315 51.674 52.037 -0.080 0.000 0.830 157 A CB 1.130 20.078 19.000 -0.088 0.000 1.112 157 A HN 0.408 nan 8.150 nan 0.000 0.508 158 V N 2.977 122.847 119.914 -0.073 0.000 2.925 158 V HA 0.390 4.510 4.120 -0.000 0.000 0.311 158 V C -0.379 175.689 176.094 -0.042 0.000 1.104 158 V CA -0.762 61.501 62.300 -0.062 0.000 0.954 158 V CB 2.258 34.039 31.823 -0.070 0.000 1.022 158 V HN 1.159 nan 8.190 nan 0.000 0.427 159 N N 1.440 120.130 118.700 -0.017 0.000 2.938 159 N HA 0.389 5.129 4.740 -0.000 0.000 0.335 159 N C 0.635 176.151 175.510 0.011 0.000 1.358 159 N CA -0.703 52.348 53.050 0.001 0.000 0.812 159 N CB 0.769 39.271 38.487 0.025 0.000 1.233 159 N HN 0.556 nan 8.380 nan 0.000 0.593 160 E N -1.114 119.099 120.200 0.023 0.000 2.107 160 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 160 E C 0.247 176.880 176.600 0.056 0.000 0.982 160 E CA 0.895 57.312 56.400 0.028 0.000 0.809 160 E CB -0.069 29.648 29.700 0.028 0.000 0.756 160 E HN 0.473 nan 8.360 nan 0.000 0.459 161 D N -0.856 119.587 120.400 0.071 0.000 2.378 161 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 161 D C 0.479 176.878 176.300 0.165 0.000 1.012 161 D CA 0.434 54.496 54.000 0.103 0.000 0.905 161 D CB 0.314 41.169 40.800 0.092 0.000 0.895 161 D HN 0.212 nan 8.370 nan 0.000 0.532 162 C N 0.700 120.086 119.300 0.143 0.000 5.094 162 C HA -0.163 4.297 4.460 -0.000 0.000 0.230 162 C C 0.383 175.460 174.990 0.145 0.000 1.190 162 C CA -0.369 58.762 59.018 0.188 0.000 1.390 162 C CB -2.068 25.904 27.740 0.386 0.000 1.816 162 C HN 0.358 nan 8.230 nan 0.000 0.654 163 E N 0.280 120.546 120.200 0.110 0.000 2.344 163 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 163 E C 0.039 176.609 176.600 -0.051 0.000 1.021 163 E CA 0.148 56.573 56.400 0.042 0.000 0.887 163 E CB 0.945 30.692 29.700 0.078 0.000 0.997 163 E HN 0.618 nan 8.360 nan 0.000 0.429 164 L N 2.844 123.989 121.223 -0.129 0.000 2.304 164 L HA 0.574 4.914 4.340 -0.000 0.000 0.268 164 L C -1.021 175.793 176.870 -0.093 0.000 1.010 164 L CA -0.590 54.169 54.840 -0.135 0.000 0.813 164 L CB 1.278 43.211 42.059 -0.209 0.000 1.315 164 L HN 0.403 nan 8.230 nan 0.000 0.445 165 K N 2.725 123.073 120.400 -0.086 0.000 2.570 165 K HA 0.389 4.709 4.320 -0.000 0.000 0.256 165 K C -1.672 174.900 176.600 -0.047 0.000 0.939 165 K CA -0.497 55.762 56.287 -0.046 0.000 0.833 165 K CB 2.024 34.513 32.500 -0.018 0.000 1.318 165 K HN 0.415 nan 8.250 nan 0.000 0.433 166 I N 5.182 125.734 120.570 -0.030 0.000 2.441 166 I HA 0.316 4.485 4.170 -0.000 0.000 0.287 166 I C -0.012 176.198 176.117 0.155 0.000 1.049 166 I CA -0.224 61.057 61.300 -0.033 0.000 1.381 166 I CB 0.481 38.412 38.000 -0.115 0.000 1.409 166 I HN 0.401 nan 8.210 nan 0.000 0.523 167 L N 2.125 123.452 121.223 0.173 0.000 2.357 167 L HA 0.717 5.057 4.340 -0.000 0.000 0.244 167 L C -1.066 176.050 176.870 0.410 0.000 1.115 167 L CA -1.195 53.833 54.840 0.312 0.000 0.919 167 L CB 1.078 43.220 42.059 0.138 0.000 1.532 167 L HN 0.275 nan 8.230 nan 0.000 0.416 168 D N 0.992 121.586 120.400 0.324 0.000 3.205 168 D HA -0.171 4.469 4.640 -0.000 0.000 0.227 168 D C -0.887 175.522 176.300 0.181 0.000 1.171 168 D CA 1.036 55.169 54.000 0.221 0.000 0.929 168 D CB -0.753 40.121 40.800 0.122 0.000 0.900 168 D HN 0.324 nan 8.370 nan 0.000 0.404 169 F N 0.634 120.411 119.950 -0.287 0.000 2.418 169 F HA 0.383 4.910 4.527 -0.000 0.000 0.341 169 F C 1.965 177.507 175.800 -0.430 0.000 1.120 169 F CA -0.635 56.940 58.000 -0.707 0.000 1.232 169 F CB 0.640 39.399 39.000 -0.403 0.000 1.175 169 F HN 0.140 nan 8.300 nan 0.000 0.569 170 G N 3.635 112.245 108.800 -0.316 0.000 2.298 170 G HA2 0.284 4.244 3.960 -0.000 0.000 0.263 170 G HA3 0.284 4.244 3.960 -0.000 0.000 0.263 170 G C 0.412 175.298 174.900 -0.024 0.000 1.229 170 G CA -0.340 44.699 45.100 -0.102 0.000 0.976 170 G HN 0.744 nan 8.290 nan 0.000 0.459 171 L N 2.099 123.311 121.223 -0.018 0.000 2.607 171 L HA 0.292 4.632 4.340 -0.000 0.000 0.228 171 L C 1.738 178.605 176.870 -0.005 0.000 1.123 171 L CA -0.034 54.802 54.840 -0.005 0.000 0.890 171 L CB 0.084 42.123 42.059 -0.033 0.000 1.103 171 L HN 0.532 nan 8.230 nan 0.000 0.468 172 A N 0.715 123.530 122.820 -0.007 0.000 2.328 172 A HA 0.694 5.014 4.320 -0.000 0.000 0.284 172 A C -0.001 177.607 177.584 0.039 0.000 1.160 172 A CA -0.083 51.951 52.037 -0.004 0.000 0.818 172 A CB 0.569 19.559 19.000 -0.017 0.000 1.087 172 A HN 0.280 nan 8.150 nan 0.000 0.504 185 T N -0.066 114.180 114.554 -0.513 0.000 3.380 185 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 185 T C 0.861 175.420 174.700 -0.235 0.000 1.012 185 T CA 0.630 62.524 62.100 -0.345 0.000 0.944 185 T CB -0.342 68.420 68.868 -0.176 0.000 1.172 185 T HN 0.694 nan 8.240 nan 0.000 0.502 186 R N -1.099 119.211 120.500 -0.316 0.000 2.206 186 R HA 0.120 4.460 4.340 -0.000 0.000 0.198 186 R C 1.077 177.394 176.300 0.028 0.000 0.986 186 R CA -0.149 55.863 56.100 -0.147 0.000 1.029 186 R CB -0.394 29.780 30.300 -0.211 0.000 0.966 186 R HN 0.275 nan 8.270 nan 0.000 0.487 187 W N 1.507 122.718 121.300 -0.148 0.000 2.279 187 W HA -0.197 4.463 4.660 -0.000 0.000 0.298 187 W C 0.759 177.137 176.519 -0.234 0.000 1.228 187 W CA 0.722 57.913 57.345 -0.257 0.000 1.230 187 W CB -0.957 28.211 29.460 -0.488 0.000 1.138 187 W HN 0.187 nan 8.180 nan 0.000 0.532 188 Y N -0.940 119.546 120.300 0.310 0.000 2.625 188 Y HA 0.309 4.859 4.550 -0.000 0.000 0.285 188 Y C 1.050 177.110 175.900 0.266 0.000 1.168 188 Y CA -0.418 57.845 58.100 0.271 0.000 1.250 188 Y CB -0.345 38.204 38.460 0.149 0.000 1.130 188 Y HN -0.322 nan 8.280 nan 0.000 0.526 189 R N 1.357 122.028 120.500 0.284 0.000 2.346 189 R HA 0.664 5.004 4.340 -0.000 0.000 0.311 189 R C 0.284 176.531 176.300 -0.088 0.000 0.983 189 R CA -0.480 55.674 56.100 0.089 0.000 0.880 189 R CB 0.713 30.984 30.300 -0.049 0.000 1.100 189 R HN 0.284 nan 8.270 nan 0.000 0.453 190 A N 5.549 128.164 122.820 -0.341 0.000 2.504 190 A HA 0.103 4.423 4.320 -0.000 0.000 0.242 190 A C -1.723 175.342 177.584 -0.864 0.000 1.100 190 A CA -0.811 50.602 52.037 -1.041 0.000 0.786 190 A CB -0.163 18.432 19.000 -0.674 0.000 1.050 190 A HN 0.679 nan 8.150 nan 0.000 0.512 191 P HA -0.100 nan 4.420 nan 0.000 0.215 191 P C 1.381 178.099 177.300 -0.971 0.000 1.157 191 P CA 1.433 63.984 63.100 -0.915 0.000 0.856 191 P CB -0.009 31.136 31.700 -0.924 0.000 0.786 192 E N 0.523 120.267 120.200 -0.760 0.000 2.031 192 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 192 E C 2.101 178.503 176.600 -0.330 0.000 0.994 192 E CA 1.219 57.317 56.400 -0.503 0.000 0.800 192 E CB -1.616 28.031 29.700 -0.087 0.000 0.752 192 E HN 0.175 nan 8.360 nan 0.000 0.447 193 I N 0.839 121.252 120.570 -0.262 0.000 2.208 193 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 193 I C 2.669 178.670 176.117 -0.193 0.000 1.097 193 I CA 1.356 62.540 61.300 -0.194 0.000 1.363 193 I CB -0.261 37.529 38.000 -0.351 0.000 1.051 193 I HN 0.167 nan 8.210 nan 0.000 0.413 194 M N 0.278 119.715 119.600 -0.271 0.000 2.082 194 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 194 M C 1.403 177.672 176.300 -0.052 0.000 1.069 194 M CA 1.886 57.074 55.300 -0.186 0.000 1.102 194 M CB -0.100 32.337 32.600 -0.271 0.000 1.336 194 M HN 0.225 nan 8.290 nan 0.000 0.404 195 L N 0.925 122.034 121.223 -0.191 0.000 2.700 195 L HA 0.169 4.509 4.340 -0.000 0.000 0.234 195 L C 0.055 176.956 176.870 0.051 0.000 1.156 195 L CA 0.375 55.180 54.840 -0.059 0.000 0.946 195 L CB -1.174 40.822 42.059 -0.105 0.000 1.216 195 L HN 0.403 nan 8.230 nan 0.000 0.493 196 N N -0.232 118.477 118.700 0.014 0.000 2.686 196 N HA -0.262 4.478 4.740 -0.000 0.000 0.261 196 N C 0.610 176.278 175.510 0.263 0.000 1.001 196 N CA 0.496 53.620 53.050 0.124 0.000 0.764 196 N CB -0.773 37.785 38.487 0.118 0.000 0.898 196 N HN 0.360 nan 8.380 nan 0.000 0.544 197 W N 0.078 121.396 121.300 0.030 0.000 2.467 197 W HA 0.127 4.787 4.660 -0.000 0.000 0.275 197 W C 1.761 178.291 176.519 0.018 0.000 1.239 197 W CA 0.678 58.034 57.345 0.018 0.000 1.266 197 W CB -0.105 29.355 29.460 0.001 0.000 1.112 197 W HN 0.442 nan 8.180 nan 0.000 0.576 198 M N -3.731 116.020 119.600 0.252 0.000 3.231 198 M HA 0.281 4.760 4.480 -0.000 0.000 0.282 198 M C -0.490 175.873 176.300 0.104 0.000 1.126 198 M CA -0.570 54.814 55.300 0.140 0.000 0.820 198 M CB 0.227 32.896 32.600 0.115 0.000 1.624 198 M HN -0.165 nan 8.290 nan 0.000 0.535 199 H N 0.952 120.027 119.070 0.009 0.000 3.138 199 H HA 0.410 4.966 4.556 -0.000 0.000 0.275 199 H C -0.630 174.648 175.328 -0.084 0.000 0.997 199 H CA 0.639 56.611 56.048 -0.126 0.000 1.460 199 H CB -1.193 28.483 29.762 -0.143 0.000 1.524 199 H HN 0.580 nan 8.280 nan 0.000 0.532 200 Y N 1.883 122.182 120.300 -0.002 0.000 2.546 200 Y HA 0.135 4.685 4.550 -0.000 0.000 0.351 200 Y C 0.843 176.730 175.900 -0.021 0.000 1.266 200 Y CA -0.381 57.709 58.100 -0.016 0.000 1.487 200 Y CB 0.566 39.010 38.460 -0.027 0.000 1.365 200 Y HN 0.799 nan 8.280 nan 0.000 0.642 201 N N 0.209 119.000 118.700 0.152 0.000 2.362 201 N HA 0.118 4.858 4.740 -0.000 0.000 0.299 201 N C 0.146 175.667 175.510 0.019 0.000 1.170 201 N CA -0.588 52.492 53.050 0.050 0.000 0.825 201 N CB 1.833 40.340 38.487 0.034 0.000 1.299 201 N HN 0.886 nan 8.380 nan 0.000 0.502 202 Q N -0.185 119.558 119.800 -0.096 0.000 2.197 202 Q HA -0.159 4.181 4.340 -0.000 0.000 0.207 202 Q C 1.344 177.185 176.000 -0.264 0.000 0.984 202 Q CA 2.367 57.971 55.803 -0.331 0.000 0.869 202 Q CB -0.271 28.110 28.738 -0.594 0.000 0.906 202 Q HN 0.807 nan 8.270 nan 0.000 0.426 203 T N -0.604 113.900 114.554 -0.082 0.000 2.897 203 T HA -0.121 4.229 4.350 -0.000 0.000 0.271 203 T C 2.010 176.775 174.700 0.108 0.000 1.084 203 T CA 1.177 63.301 62.100 0.040 0.000 1.123 203 T CB -0.872 68.041 68.868 0.076 0.000 0.865 203 T HN 0.329 nan 8.240 nan 0.000 0.496 204 V N 0.611 120.570 119.914 0.074 0.000 2.660 204 V HA -0.213 3.907 4.120 -0.000 0.000 0.257 204 V C 1.885 178.061 176.094 0.136 0.000 1.088 204 V CA 1.996 64.342 62.300 0.076 0.000 1.106 204 V CB -0.763 31.055 31.823 -0.008 0.000 0.686 204 V HN 0.283 nan 8.190 nan 0.000 0.481 205 D N 0.288 120.770 120.400 0.137 0.000 2.213 205 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 205 D C 2.260 178.650 176.300 0.149 0.000 0.961 205 D CA 1.072 55.160 54.000 0.146 0.000 0.853 205 D CB 0.011 40.952 40.800 0.235 0.000 0.967 205 D HN 0.425 nan 8.370 nan 0.000 0.496 206 I N 0.678 121.359 120.570 0.184 0.000 2.179 206 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 206 I C 2.454 178.675 176.117 0.173 0.000 1.088 206 I CA 0.862 62.255 61.300 0.155 0.000 1.357 206 I CB -0.955 37.141 38.000 0.159 0.000 1.051 206 I HN 0.265 nan 8.210 nan 0.000 0.409 207 W N 2.642 123.977 121.300 0.059 0.000 2.317 207 W HA -0.277 4.383 4.660 -0.000 0.000 0.318 207 W C 2.647 179.225 176.519 0.100 0.000 1.227 207 W CA 2.346 59.739 57.345 0.081 0.000 1.269 207 W CB -0.402 29.096 29.460 0.063 0.000 1.155 207 W HN 0.164 nan 8.180 nan 0.000 0.484 208 S N 0.926 116.822 115.700 0.328 0.000 2.383 208 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 208 S C 1.867 176.497 174.600 0.051 0.000 1.030 208 S CA 1.770 60.103 58.200 0.222 0.000 1.002 208 S CB -1.054 62.236 63.200 0.150 0.000 0.829 208 S HN 0.165 nan 8.310 nan 0.000 0.467 209 V N 2.186 122.104 119.914 0.006 0.000 2.287 209 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 209 V C 2.727 178.779 176.094 -0.071 0.000 1.053 209 V CA 2.038 64.308 62.300 -0.050 0.000 1.027 209 V CB -1.705 30.098 31.823 -0.034 0.000 0.646 209 V HN 0.604 nan 8.190 nan 0.000 0.447 210 G N -0.570 108.168 108.800 -0.104 0.000 2.459 210 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 210 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 210 G C 1.764 176.556 174.900 -0.181 0.000 1.183 210 G CA 1.415 46.406 45.100 -0.182 0.000 0.776 210 G HN 0.576 nan 8.290 nan 0.000 0.552 211 C N 0.439 119.650 119.300 -0.148 0.000 2.391 211 C HA -0.070 4.390 4.460 -0.000 0.000 0.276 211 C C 2.781 177.832 174.990 0.102 0.000 1.217 211 C CA 0.570 59.581 59.018 -0.012 0.000 1.766 211 C CB -1.257 26.644 27.740 0.269 0.000 2.046 211 C HN 0.432 nan 8.230 nan 0.000 0.475 212 I N 0.317 120.925 120.570 0.062 0.000 2.133 212 I HA -0.252 3.918 4.170 -0.000 0.000 0.238 212 I C 2.713 178.809 176.117 -0.036 0.000 1.074 212 I CA 1.822 63.111 61.300 -0.017 0.000 1.342 212 I CB -0.496 37.420 38.000 -0.139 0.000 1.053 212 I HN 0.272 nan 8.210 nan 0.000 0.404 213 M N 0.473 120.029 119.600 -0.072 0.000 2.151 213 M HA -0.357 4.123 4.480 -0.000 0.000 0.256 213 M C 2.397 178.623 176.300 -0.124 0.000 1.072 213 M CA 2.650 57.896 55.300 -0.091 0.000 1.090 213 M CB -0.268 32.253 32.600 -0.131 0.000 1.294 213 M HN 0.332 nan 8.290 nan 0.000 0.415 214 A N -0.350 122.361 122.820 -0.181 0.000 1.892 214 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 214 A C 1.904 179.454 177.584 -0.058 0.000 1.188 214 A CA 2.365 54.290 52.037 -0.188 0.000 0.631 214 A CB -1.181 17.703 19.000 -0.194 0.000 0.822 214 A HN 0.751 nan 8.150 nan 0.000 0.447 215 E N -0.075 120.103 120.200 -0.036 0.000 2.049 215 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 215 E C 1.954 178.559 176.600 0.008 0.000 1.007 215 E CA 1.607 58.008 56.400 0.001 0.000 0.809 215 E CB -0.335 29.405 29.700 0.066 0.000 0.749 215 E HN 0.634 nan 8.360 nan 0.000 0.450 216 L N 0.254 121.480 121.223 0.005 0.000 2.013 216 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 216 L C 2.686 179.572 176.870 0.026 0.000 1.073 216 L CA 1.226 56.076 54.840 0.016 0.000 0.753 216 L CB -0.754 41.317 42.059 0.019 0.000 0.890 216 L HN 0.246 nan 8.230 nan 0.000 0.432 217 L N -0.462 120.767 121.223 0.011 0.000 2.005 217 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 217 L C 2.867 179.763 176.870 0.042 0.000 1.072 217 L CA 2.044 56.899 54.840 0.024 0.000 0.744 217 L CB -1.038 41.010 42.059 -0.019 0.000 0.895 217 L HN 0.423 nan 8.230 nan 0.000 0.433 218 T N -3.598 110.986 114.554 0.051 0.000 2.896 218 T HA 0.145 4.495 4.350 -0.000 0.000 0.263 218 T C 1.633 176.341 174.700 0.013 0.000 1.050 218 T CA 0.742 62.869 62.100 0.044 0.000 1.140 218 T CB -0.079 68.817 68.868 0.048 0.000 0.877 218 T HN 0.489 nan 8.240 nan 0.000 0.457 219 G N 1.534 110.339 108.800 0.010 0.000 2.175 219 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 219 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 219 G C 0.181 175.074 174.900 -0.011 0.000 0.982 219 G CA -0.091 45.012 45.100 0.006 0.000 0.641 219 G HN 0.707 nan 8.290 nan 0.000 0.527 220 R N 0.196 120.676 120.500 -0.033 0.000 2.720 220 R HA 0.600 4.940 4.340 -0.000 0.000 0.272 220 R C -0.370 175.871 176.300 -0.098 0.000 0.991 220 R CA -0.410 55.647 56.100 -0.072 0.000 1.010 220 R CB 0.987 31.226 30.300 -0.102 0.000 1.141 220 R HN 0.112 nan 8.270 nan 0.000 0.494 221 T N 2.800 117.265 114.554 -0.150 0.000 2.779 221 T HA 0.022 4.371 4.350 -0.000 0.000 0.296 221 T C 1.324 175.823 174.700 -0.334 0.000 0.938 221 T CA -0.336 61.634 62.100 -0.216 0.000 1.119 221 T CB 0.735 69.406 68.868 -0.330 0.000 0.891 221 T HN 0.359 nan 8.240 nan 0.000 0.526 222 L N 3.479 124.472 121.223 -0.382 0.000 1.970 222 L HA 0.050 4.390 4.340 -0.000 0.000 0.212 222 L C 0.261 176.639 176.870 -0.820 0.000 1.071 222 L CA 1.962 56.398 54.840 -0.674 0.000 0.751 222 L CB -0.255 41.267 42.059 -0.895 0.000 0.889 222 L HN 0.614 nan 8.230 nan 0.000 0.432 223 F N 0.768 120.556 119.950 -0.270 0.000 2.453 223 F HA 0.402 4.929 4.527 -0.000 0.000 0.358 223 F C -2.112 173.306 175.800 -0.638 0.000 1.129 223 F CA -2.752 55.069 58.000 -0.299 0.000 1.200 223 F CB 0.249 39.184 39.000 -0.108 0.000 1.431 223 F HN 0.033 nan 8.300 nan 0.000 0.503 224 P HA 0.189 nan 4.420 nan 0.000 0.219 224 P C 0.382 177.231 177.300 -0.753 0.000 1.832 224 P CA 0.152 62.339 63.100 -1.521 0.000 1.014 224 P CB 0.652 31.694 31.700 -1.097 0.000 1.939 225 G N 1.118 109.679 108.800 -0.398 0.000 2.325 225 G HA2 0.301 4.261 3.960 -0.000 0.000 0.298 225 G HA3 0.301 4.261 3.960 -0.000 0.000 0.298 225 G C 1.227 176.268 174.900 0.234 0.000 1.134 225 G CA -0.162 44.943 45.100 0.008 0.000 0.876 225 G HN 0.271 nan 8.290 nan 0.000 0.452 226 T N 0.668 115.312 114.554 0.151 0.000 2.622 226 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 226 T C 0.722 175.505 174.700 0.138 0.000 1.047 226 T CA 1.679 63.877 62.100 0.164 0.000 1.159 226 T CB -0.473 68.454 68.868 0.099 0.000 0.863 226 T HN 0.610 nan 8.240 nan 0.000 0.422 227 D N -1.386 119.081 120.400 0.113 0.000 2.450 227 D HA 0.330 4.970 4.640 -0.000 0.000 0.238 227 D C 0.947 177.325 176.300 0.129 0.000 1.020 227 D CA -0.961 53.122 54.000 0.139 0.000 1.010 227 D CB 0.467 41.344 40.800 0.127 0.000 1.342 227 D HN 0.184 nan 8.370 nan 0.000 0.530 228 H N -0.416 118.660 119.070 0.011 0.000 2.289 228 H HA -0.135 4.420 4.556 -0.000 0.000 0.296 228 H C 1.497 176.826 175.328 0.002 0.000 1.091 228 H CA 1.170 57.212 56.048 -0.009 0.000 1.274 228 H CB -0.043 29.700 29.762 -0.032 0.000 1.364 228 H HN 0.309 nan 8.280 nan 0.000 0.490 229 I N 1.279 121.940 120.570 0.151 0.000 2.099 229 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 229 I C 2.437 178.613 176.117 0.099 0.000 1.066 229 I CA 1.323 62.691 61.300 0.114 0.000 1.324 229 I CB -1.201 36.840 38.000 0.069 0.000 1.037 229 I HN 0.215 nan 8.210 nan 0.000 0.401 230 D N 0.217 120.665 120.400 0.080 0.000 2.116 230 D HA -0.283 4.357 4.640 -0.000 0.000 0.193 230 D C 2.225 178.549 176.300 0.039 0.000 0.998 230 D CA 1.945 55.980 54.000 0.059 0.000 0.836 230 D CB -0.138 40.697 40.800 0.057 0.000 0.951 230 D HN 0.439 nan 8.370 nan 0.000 0.449 231 Q N -0.554 119.266 119.800 0.033 0.000 2.030 231 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 231 Q C 2.199 178.164 176.000 -0.059 0.000 0.986 231 Q CA 1.683 57.482 55.803 -0.006 0.000 0.843 231 Q CB -0.683 28.048 28.738 -0.012 0.000 0.904 231 Q HN 0.354 nan 8.270 nan 0.000 0.420 232 L N 1.052 122.251 121.223 -0.039 0.000 2.021 232 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 232 L C 1.817 178.676 176.870 -0.017 0.000 1.074 232 L CA 2.228 57.038 54.840 -0.050 0.000 0.760 232 L CB -0.752 41.337 42.059 0.049 0.000 0.889 232 L HN 0.273 nan 8.230 nan 0.000 0.433 233 K N -0.774 119.648 120.400 0.036 0.000 2.063 233 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 233 K C 2.157 178.764 176.600 0.012 0.000 1.048 233 K CA 1.644 57.955 56.287 0.040 0.000 0.928 233 K CB -0.494 32.041 32.500 0.058 0.000 0.713 233 K HN 0.294 nan 8.250 nan 0.000 0.442 234 L N 1.201 122.421 121.223 -0.005 0.000 1.989 234 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 234 L C 2.352 179.204 176.870 -0.030 0.000 1.071 234 L CA 1.504 56.353 54.840 0.014 0.000 0.749 234 L CB -0.326 41.757 42.059 0.040 0.000 0.890 234 L HN 0.133 nan 8.230 nan 0.000 0.431 235 I N -0.803 119.616 120.570 -0.252 0.000 2.099 235 I HA -0.359 3.811 4.170 -0.000 0.000 0.239 235 I C 2.237 178.319 176.117 -0.060 0.000 1.066 235 I CA 1.443 62.489 61.300 -0.422 0.000 1.324 235 I CB -0.430 37.297 38.000 -0.455 0.000 1.037 235 I HN 0.188 nan 8.210 nan 0.000 0.401 236 L N 0.160 121.371 121.223 -0.021 0.000 2.349 236 L HA -0.222 4.118 4.340 -0.000 0.000 0.220 236 L C 2.602 179.513 176.870 0.070 0.000 1.130 236 L CA 1.189 56.060 54.840 0.052 0.000 0.791 236 L CB -0.814 41.277 42.059 0.054 0.000 0.918 236 L HN 0.321 nan 8.230 nan 0.000 0.444 237 R N -0.104 120.432 120.500 0.059 0.000 2.115 237 R HA -0.136 4.204 4.340 -0.000 0.000 0.226 237 R C 2.144 178.495 176.300 0.086 0.000 1.100 237 R CA 0.835 56.972 56.100 0.062 0.000 0.980 237 R CB 0.111 30.439 30.300 0.046 0.000 0.875 237 R HN 0.194 nan 8.270 nan 0.000 0.445 238 L N -0.396 120.902 121.223 0.125 0.000 2.130 238 L HA 0.037 4.377 4.340 -0.000 0.000 0.200 238 L C 1.796 178.804 176.870 0.231 0.000 1.075 238 L CA 1.408 56.335 54.840 0.145 0.000 0.768 238 L CB -0.392 41.765 42.059 0.163 0.000 0.933 238 L HN -0.106 nan 8.230 nan 0.000 0.451 239 V N -0.097 119.972 119.914 0.259 0.000 2.951 239 V HA 0.333 4.453 4.120 -0.000 0.000 0.255 239 V C 1.295 177.510 176.094 0.203 0.000 1.088 239 V CA 0.857 63.335 62.300 0.298 0.000 1.109 239 V CB -0.739 31.296 31.823 0.353 0.000 0.724 239 V HN 0.789 nan 8.190 nan 0.000 0.471 240 G N 0.381 109.271 108.800 0.152 0.000 2.472 240 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.205 240 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.205 240 G C -0.095 174.860 174.900 0.092 0.000 1.270 240 G CA -0.229 44.936 45.100 0.108 0.000 0.974 240 G HN 0.655 nan 8.290 nan 0.000 0.542 241 T N -0.198 114.398 114.554 0.071 0.000 2.912 241 T HA 0.762 5.112 4.350 -0.000 0.000 0.288 241 T C -2.353 172.382 174.700 0.057 0.000 1.030 241 T CA -0.942 61.192 62.100 0.058 0.000 1.020 241 T CB 1.821 70.701 68.868 0.019 0.000 1.056 241 T HN 0.616 nan 8.240 nan 0.000 0.480 242 P HA 0.421 nan 4.420 nan 0.000 0.272 242 P C 0.207 177.509 177.300 0.004 0.000 1.243 242 P CA -0.128 62.992 63.100 0.033 0.000 0.803 242 P CB -0.004 31.675 31.700 -0.036 0.000 0.974 243 G N -2.052 106.746 108.800 -0.003 0.000 2.730 243 G HA2 0.488 4.447 3.960 -0.000 0.000 0.289 243 G HA3 0.488 4.447 3.960 -0.000 0.000 0.289 243 G C 0.548 175.433 174.900 -0.026 0.000 1.341 243 G CA -0.166 44.929 45.100 -0.009 0.000 0.932 243 G HN 0.441 nan 8.290 nan 0.000 0.481 244 A N -0.651 122.155 122.820 -0.024 0.000 1.940 244 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 244 A C 1.927 179.495 177.584 -0.026 0.000 1.176 244 A CA 2.322 54.341 52.037 -0.030 0.000 0.631 244 A CB -0.518 18.469 19.000 -0.022 0.000 0.814 244 A HN 0.760 nan 8.150 nan 0.000 0.446 245 E N -0.562 119.631 120.200 -0.012 0.000 2.072 245 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 245 E C 1.934 178.532 176.600 -0.004 0.000 0.985 245 E CA 1.072 57.469 56.400 -0.004 0.000 0.801 245 E CB -0.166 29.539 29.700 0.008 0.000 0.750 245 E HN 0.592 nan 8.360 nan 0.000 0.452 246 L N 0.338 121.559 121.223 -0.003 0.000 2.072 246 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 246 L C 2.415 179.254 176.870 -0.051 0.000 1.079 246 L CA 0.640 55.481 54.840 0.002 0.000 0.752 246 L CB -0.104 41.973 42.059 0.031 0.000 0.906 246 L HN 0.207 nan 8.230 nan 0.000 0.436 247 L N -0.500 120.670 121.223 -0.087 0.000 2.043 247 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 247 L C 2.586 179.394 176.870 -0.104 0.000 1.075 247 L CA 1.537 56.294 54.840 -0.138 0.000 0.752 247 L CB -0.604 41.382 42.059 -0.122 0.000 0.891 247 L HN 0.167 nan 8.230 nan 0.000 0.432 248 K N 0.351 120.713 120.400 -0.062 0.000 2.044 248 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 248 K C 1.948 178.524 176.600 -0.039 0.000 1.049 248 K CA 1.742 58.003 56.287 -0.045 0.000 0.927 248 K CB -0.315 32.169 32.500 -0.027 0.000 0.713 248 K HN 0.380 nan 8.250 nan 0.000 0.443 249 K N 0.796 121.179 120.400 -0.027 0.000 2.515 249 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 249 K C 0.691 177.283 176.600 -0.013 0.000 1.038 249 K CA 0.389 56.672 56.287 -0.007 0.000 0.967 249 K CB -0.138 32.374 32.500 0.021 0.000 0.780 249 K HN 0.170 nan 8.250 nan 0.000 0.483 250 I N 1.788 122.317 120.570 -0.067 0.000 2.494 250 I HA -0.080 4.090 4.170 -0.000 0.000 0.289 250 I C 1.611 177.687 176.117 -0.069 0.000 1.106 250 I CA -0.117 61.116 61.300 -0.111 0.000 1.369 250 I CB 1.130 38.967 38.000 -0.272 0.000 1.410 250 I HN 0.109 nan 8.210 nan 0.000 0.523 251 S N 4.233 119.921 115.700 -0.020 0.000 2.345 251 S HA -0.114 4.356 4.470 -0.000 0.000 0.220 251 S C 1.232 175.820 174.600 -0.020 0.000 1.031 251 S CA 0.848 59.042 58.200 -0.009 0.000 0.996 251 S CB 0.137 63.347 63.200 0.017 0.000 0.882 251 S HN 0.661 nan 8.310 nan 0.000 0.445 252 S N 1.248 116.939 115.700 -0.017 0.000 2.510 252 S HA 0.122 4.592 4.470 -0.000 0.000 0.279 252 S C 0.907 175.477 174.600 -0.050 0.000 1.284 252 S CA -0.188 58.002 58.200 -0.017 0.000 1.059 252 S CB 0.885 64.094 63.200 0.015 0.000 0.901 252 S HN 0.634 nan 8.310 nan 0.000 0.491 253 E N 3.769 123.948 120.200 -0.034 0.000 2.107 253 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 253 E C 1.922 178.502 176.600 -0.033 0.000 0.982 253 E CA 1.164 57.539 56.400 -0.040 0.000 0.809 253 E CB -0.277 29.407 29.700 -0.027 0.000 0.756 253 E HN 0.626 nan 8.360 nan 0.000 0.459 254 S N -0.179 115.513 115.700 -0.014 0.000 2.359 254 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 254 S C 2.015 176.629 174.600 0.023 0.000 1.035 254 S CA 1.350 59.554 58.200 0.006 0.000 1.018 254 S CB -0.387 62.818 63.200 0.009 0.000 0.876 254 S HN 0.484 nan 8.310 nan 0.000 0.448 255 A N 1.470 124.292 122.820 0.003 0.000 1.877 255 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 255 A C 2.198 179.710 177.584 -0.119 0.000 1.186 255 A CA 1.533 53.568 52.037 -0.005 0.000 0.620 255 A CB -0.644 18.318 19.000 -0.063 0.000 0.822 255 A HN 0.578 nan 8.150 nan 0.000 0.443 256 R N -0.238 120.154 120.500 -0.179 0.000 2.091 256 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 256 R C 2.051 178.276 176.300 -0.126 0.000 1.136 256 R CA 1.805 57.779 56.100 -0.210 0.000 0.959 256 R CB -0.493 29.709 30.300 -0.164 0.000 0.856 256 R HN 0.743 nan 8.270 nan 0.000 0.437 257 N N -0.497 118.172 118.700 -0.053 0.000 2.084 257 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 257 N C 1.670 177.195 175.510 0.025 0.000 1.030 257 N CA 1.265 54.307 53.050 -0.013 0.000 0.849 257 N CB -0.285 38.209 38.487 0.012 0.000 1.012 257 N HN 0.186 nan 8.380 nan 0.000 0.423 258 Y N 2.360 122.629 120.300 -0.052 0.000 2.097 258 Y HA -0.182 4.368 4.550 -0.000 0.000 0.282 258 Y C 1.990 177.875 175.900 -0.026 0.000 1.152 258 Y CA 1.236 59.323 58.100 -0.021 0.000 1.136 258 Y CB -0.614 37.853 38.460 0.012 0.000 0.975 258 Y HN 0.025 nan 8.280 nan 0.000 0.498 259 I N 0.303 120.694 120.570 -0.298 0.000 2.087 259 I HA -0.460 3.710 4.170 -0.000 0.000 0.240 259 I C 2.394 178.337 176.117 -0.290 0.000 1.054 259 I CA 2.206 63.275 61.300 -0.385 0.000 1.311 259 I CB -0.834 36.960 38.000 -0.343 0.000 1.024 259 I HN 0.308 nan 8.210 nan 0.000 0.402 260 Q N 0.663 120.347 119.800 -0.192 0.000 2.197 260 Q HA -0.224 4.116 4.340 -0.000 0.000 0.207 260 Q C 2.225 178.154 176.000 -0.119 0.000 0.984 260 Q CA 2.186 57.910 55.803 -0.130 0.000 0.869 260 Q CB -0.377 28.306 28.738 -0.091 0.000 0.906 260 Q HN 0.653 nan 8.270 nan 0.000 0.426 261 S N -0.338 115.282 115.700 -0.133 0.000 2.507 261 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 261 S C 0.892 175.425 174.600 -0.112 0.000 0.988 261 S CA 0.038 58.186 58.200 -0.087 0.000 0.944 261 S CB -0.224 62.964 63.200 -0.021 0.000 0.762 261 S HN 0.159 nan 8.310 nan 0.000 0.526 262 L N 0.638 121.748 121.223 -0.188 0.000 2.543 262 L HA 0.515 4.855 4.340 -0.000 0.000 0.231 262 L C 1.388 178.209 176.870 -0.082 0.000 1.194 262 L CA 0.144 54.884 54.840 -0.167 0.000 0.823 262 L CB -0.454 41.463 42.059 -0.237 0.000 1.374 262 L HN 0.360 nan 8.230 nan 0.000 0.507 263 T N -1.063 113.459 114.554 -0.053 0.000 2.892 263 T HA 0.289 4.639 4.350 -0.000 0.000 0.280 263 T C -0.019 174.671 174.700 -0.017 0.000 1.004 263 T CA -0.442 61.643 62.100 -0.025 0.000 0.950 263 T CB 0.399 69.262 68.868 -0.009 0.000 1.309 263 T HN 0.449 nan 8.240 nan 0.000 0.592 264 Q N 1.160 120.957 119.800 -0.006 0.000 2.681 264 Q HA 0.469 4.809 4.340 -0.000 0.000 0.222 264 Q C -1.002 175.004 176.000 0.011 0.000 1.258 264 Q CA -0.171 55.632 55.803 0.000 0.000 1.014 264 Q CB -0.718 28.021 28.738 0.002 0.000 1.384 264 Q HN 0.548 nan 8.270 nan 0.000 0.570 265 M N 5.494 125.104 119.600 0.016 0.000 2.152 265 M HA 0.385 4.865 4.480 -0.000 0.000 0.354 265 M C -2.290 174.036 176.300 0.043 0.000 1.173 265 M CA -1.889 53.429 55.300 0.031 0.000 1.110 265 M CB 0.814 33.435 32.600 0.036 0.000 1.366 265 M HN 0.268 nan 8.290 nan 0.000 0.415 266 P HA 0.207 nan 4.420 nan 0.000 0.292 266 P C -0.848 176.496 177.300 0.073 0.000 1.287 266 P CA -0.619 62.512 63.100 0.050 0.000 0.800 266 P CB 0.934 32.657 31.700 0.039 0.000 0.945 267 K N 4.473 124.926 120.400 0.088 0.000 2.569 267 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 267 K C -0.089 176.595 176.600 0.141 0.000 0.984 267 K CA 0.778 57.142 56.287 0.129 0.000 1.064 267 K CB -0.220 32.352 32.500 0.119 0.000 0.866 267 K HN 0.397 nan 8.250 nan 0.000 0.492 268 M N 3.840 123.561 119.600 0.201 0.000 2.249 268 M HA 0.087 4.567 4.480 -0.000 0.000 0.351 268 M C 0.353 176.835 176.300 0.304 0.000 1.180 268 M CA -0.698 54.718 55.300 0.194 0.000 1.127 268 M CB 1.067 33.752 32.600 0.143 0.000 1.546 268 M HN 0.777 nan 8.290 nan 0.000 0.461 269 N N 2.526 121.355 118.700 0.215 0.000 2.442 269 N HA 0.017 4.757 4.740 -0.000 0.000 0.265 269 N C -0.053 175.680 175.510 0.372 0.000 1.138 269 N CA 0.013 53.203 53.050 0.233 0.000 0.956 269 N CB 0.653 39.213 38.487 0.121 0.000 1.067 269 N HN 0.461 nan 8.380 nan 0.000 0.474 270 F N 2.511 122.519 119.950 0.096 0.000 2.269 270 F HA -0.031 4.496 4.527 -0.000 0.000 0.301 270 F C 2.434 178.350 175.800 0.193 0.000 1.082 270 F CA 0.615 58.732 58.000 0.195 0.000 1.360 270 F CB -1.317 37.820 39.000 0.229 0.000 1.041 270 F HN 0.720 nan 8.300 nan 0.000 0.512 271 A N 0.566 123.564 122.820 0.297 0.000 1.903 271 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 271 A C 2.094 179.749 177.584 0.118 0.000 1.191 271 A CA 2.407 54.552 52.037 0.180 0.000 0.638 271 A CB -1.138 17.929 19.000 0.111 0.000 0.823 271 A HN 0.411 nan 8.150 nan 0.000 0.451 272 N N -0.763 117.980 118.700 0.072 0.000 2.331 272 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 272 N C 1.399 176.857 175.510 -0.087 0.000 1.019 272 N CA 1.127 54.178 53.050 0.001 0.000 0.881 272 N CB -0.070 38.415 38.487 -0.003 0.000 0.972 272 N HN 0.287 nan 8.380 nan 0.000 0.435 273 V N -0.466 119.348 119.914 -0.167 0.000 2.379 273 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 273 V C 0.299 175.982 176.094 -0.685 0.000 1.044 273 V CA 1.299 63.283 62.300 -0.527 0.000 1.036 273 V CB -0.420 30.880 31.823 -0.871 0.000 0.664 273 V HN 0.197 nan 8.190 nan 0.000 0.453 274 F N 0.045 119.956 119.950 -0.065 0.000 2.848 274 F HA 0.473 5.000 4.527 -0.000 0.000 0.321 274 F C 0.470 176.252 175.800 -0.031 0.000 1.281 274 F CA -0.552 57.411 58.000 -0.062 0.000 1.209 274 F CB -0.266 38.691 39.000 -0.071 0.000 1.152 274 F HN -0.071 nan 8.300 nan 0.000 0.521 275 I N 1.610 122.215 120.570 0.059 0.000 2.683 275 I HA 0.107 4.276 4.170 -0.000 0.000 0.286 275 I C 1.355 177.503 176.117 0.051 0.000 1.175 275 I CA 1.119 62.448 61.300 0.049 0.000 1.429 275 I CB 0.272 38.279 38.000 0.011 0.000 1.371 275 I HN 0.734 nan 8.210 nan 0.000 0.569 276 G N 4.484 113.315 108.800 0.052 0.000 2.195 276 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.224 276 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.224 276 G C 0.241 175.173 174.900 0.052 0.000 0.990 276 G CA -0.011 45.115 45.100 0.044 0.000 0.639 276 G HN 0.940 nan 8.290 nan 0.000 0.514 277 A N -0.142 122.718 122.820 0.068 0.000 2.282 277 A HA 0.701 5.021 4.320 -0.000 0.000 0.319 277 A C 0.484 178.094 177.584 0.043 0.000 1.121 277 A CA -0.076 51.994 52.037 0.055 0.000 0.836 277 A CB 0.504 19.534 19.000 0.051 0.000 1.146 277 A HN 0.534 nan 8.150 nan 0.000 0.494 278 N N 1.566 120.294 118.700 0.046 0.000 2.365 278 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 278 N C -1.320 174.205 175.510 0.025 0.000 1.288 278 N CA -1.184 51.906 53.050 0.067 0.000 0.869 278 N CB 0.836 39.422 38.487 0.166 0.000 1.071 278 N HN 0.316 nan 8.380 nan 0.000 0.480 279 P HA -0.197 nan 4.420 nan 0.000 0.216 279 P C 1.648 178.958 177.300 0.017 0.000 1.153 279 P CA 0.694 63.810 63.100 0.028 0.000 0.858 279 P CB 0.343 32.065 31.700 0.037 0.000 0.789 280 L N -0.255 121.009 121.223 0.068 0.000 2.079 280 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 280 L C 2.739 179.558 176.870 -0.085 0.000 1.081 280 L CA 1.746 56.669 54.840 0.139 0.000 0.752 280 L CB -2.035 40.194 42.059 0.284 0.000 0.896 280 L HN -0.036 nan 8.230 nan 0.000 0.433 281 A N -0.958 121.675 122.820 -0.312 0.000 1.835 281 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 281 A C 2.340 179.626 177.584 -0.497 0.000 1.199 281 A CA 2.090 53.645 52.037 -0.804 0.000 0.615 281 A CB -1.059 17.575 19.000 -0.611 0.000 0.838 281 A HN 0.200 nan 8.150 nan 0.000 0.444 282 V N 0.780 120.521 119.914 -0.288 0.000 2.380 282 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 282 V C 2.291 178.313 176.094 -0.120 0.000 1.063 282 V CA 2.642 64.829 62.300 -0.188 0.000 1.055 282 V CB -1.056 30.761 31.823 -0.011 0.000 0.657 282 V HN 0.748 nan 8.190 nan 0.000 0.455 283 D N -0.488 119.850 120.400 -0.103 0.000 2.144 283 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 283 D C 1.902 178.134 176.300 -0.113 0.000 0.984 283 D CA 0.936 54.910 54.000 -0.043 0.000 0.834 283 D CB -0.088 40.765 40.800 0.089 0.000 0.955 283 D HN 0.275 nan 8.370 nan 0.000 0.465 284 L N 0.203 121.226 121.223 -0.334 0.000 2.093 284 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 284 L C 2.025 178.727 176.870 -0.281 0.000 1.085 284 L CA 1.323 55.852 54.840 -0.518 0.000 0.755 284 L CB -0.611 40.943 42.059 -0.842 0.000 0.904 284 L HN 0.214 nan 8.230 nan 0.000 0.435 285 L N -0.913 120.161 121.223 -0.248 0.000 2.131 285 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 285 L C 2.424 179.335 176.870 0.070 0.000 1.092 285 L CA 1.151 55.924 54.840 -0.111 0.000 0.759 285 L CB -0.404 41.536 42.059 -0.198 0.000 0.903 285 L HN 0.354 nan 8.230 nan 0.000 0.435 286 E N 0.063 120.182 120.200 -0.135 0.000 2.072 286 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 286 E C 2.132 178.612 176.600 -0.199 0.000 0.985 286 E CA 1.105 57.199 56.400 -0.510 0.000 0.801 286 E CB 0.020 29.349 29.700 -0.619 0.000 0.750 286 E HN 0.354 nan 8.360 nan 0.000 0.452 287 K N 0.189 120.523 120.400 -0.110 0.000 2.148 287 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 287 K C 1.978 178.590 176.600 0.019 0.000 1.050 287 K CA 1.061 57.331 56.287 -0.029 0.000 0.942 287 K CB 0.054 32.556 32.500 0.003 0.000 0.724 287 K HN 0.086 nan 8.250 nan 0.000 0.446 288 M N -0.373 119.230 119.600 0.005 0.000 2.216 288 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 288 M C 0.100 176.446 176.300 0.076 0.000 1.080 288 M CA 0.877 56.199 55.300 0.037 0.000 1.153 288 M CB 0.270 32.858 32.600 -0.020 0.000 1.356 288 M HN -0.027 nan 8.290 nan 0.000 0.432 289 L N 1.160 122.401 121.223 0.029 0.000 2.672 289 L HA 0.139 4.479 4.340 -0.000 0.000 0.238 289 L C -0.553 176.487 176.870 0.283 0.000 1.392 289 L CA 0.029 54.853 54.840 -0.027 0.000 1.238 289 L CB -0.812 41.186 42.059 -0.101 0.000 1.548 289 L HN -0.092 nan 8.230 nan 0.000 0.423 290 V N 0.545 120.668 119.914 0.348 0.000 2.481 290 V HA 0.112 4.232 4.120 -0.000 0.000 0.286 290 V C 1.152 177.492 176.094 0.410 0.000 1.042 290 V CA -0.582 61.902 62.300 0.306 0.000 0.928 290 V CB 2.125 34.055 31.823 0.179 0.000 0.986 290 V HN 0.344 nan 8.190 nan 0.000 0.462 291 L N 2.563 123.973 121.223 0.312 0.000 2.046 291 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 291 L C 1.284 178.231 176.870 0.129 0.000 1.077 291 L CA 1.689 56.653 54.840 0.207 0.000 0.747 291 L CB -0.358 41.808 42.059 0.179 0.000 0.896 291 L HN 0.781 nan 8.230 nan 0.000 0.432 292 D N -0.900 119.581 120.400 0.134 0.000 2.344 292 D HA -0.022 4.618 4.640 -0.000 0.000 0.253 292 D C 1.399 177.760 176.300 0.102 0.000 1.255 292 D CA 0.707 54.770 54.000 0.106 0.000 0.894 292 D CB 1.272 42.124 40.800 0.088 0.000 1.067 292 D HN 0.363 nan 8.370 nan 0.000 0.492 293 S N 2.901 118.651 115.700 0.083 0.000 2.440 293 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 293 S C 0.936 175.580 174.600 0.073 0.000 1.010 293 S CA 0.901 59.148 58.200 0.079 0.000 0.972 293 S CB 0.094 63.327 63.200 0.056 0.000 0.774 293 S HN 0.464 nan 8.310 nan 0.000 0.501 294 D N 0.880 121.319 120.400 0.065 0.000 2.328 294 D HA 0.157 4.797 4.640 -0.000 0.000 0.226 294 D C 0.795 177.129 176.300 0.056 0.000 1.066 294 D CA 0.329 54.361 54.000 0.053 0.000 0.861 294 D CB 0.238 41.064 40.800 0.044 0.000 0.912 294 D HN 0.533 nan 8.370 nan 0.000 0.521 295 K N 0.294 120.736 120.400 0.070 0.000 2.533 295 K HA 0.195 4.515 4.320 -0.000 0.000 0.202 295 K C 0.323 176.972 176.600 0.082 0.000 1.096 295 K CA -0.293 56.035 56.287 0.069 0.000 1.056 295 K CB 1.773 34.313 32.500 0.066 0.000 0.890 295 K HN -0.103 nan 8.250 nan 0.000 0.552 296 R N 1.573 122.131 120.500 0.096 0.000 2.297 296 R HA 0.316 4.656 4.340 -0.000 0.000 0.308 296 R C 0.219 176.574 176.300 0.093 0.000 1.029 296 R CA -0.475 55.693 56.100 0.113 0.000 0.929 296 R CB 1.341 31.733 30.300 0.154 0.000 1.046 296 R HN 0.124 nan 8.270 nan 0.000 0.461 297 I N 3.046 123.667 120.570 0.086 0.000 2.845 297 I HA -0.093 4.077 4.170 -0.000 0.000 0.296 297 I C 0.601 176.774 176.117 0.093 0.000 1.216 297 I CA 0.619 61.969 61.300 0.084 0.000 1.438 297 I CB 0.705 38.755 38.000 0.083 0.000 1.342 297 I HN 0.713 nan 8.210 nan 0.000 0.577 298 T N 4.094 118.703 114.554 0.092 0.000 2.849 298 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 298 T C 1.181 175.947 174.700 0.110 0.000 1.004 298 T CA -0.158 62.004 62.100 0.103 0.000 1.021 298 T CB 1.648 70.572 68.868 0.092 0.000 1.013 298 T HN 0.759 nan 8.240 nan 0.000 0.527 299 A N 1.929 124.829 122.820 0.133 0.000 1.873 299 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 299 A C 2.704 180.321 177.584 0.056 0.000 1.193 299 A CA 2.412 54.495 52.037 0.077 0.000 0.629 299 A CB -1.677 17.358 19.000 0.057 0.000 0.826 299 A HN 1.361 nan 8.150 nan 0.000 0.447 300 A N -0.754 122.113 122.820 0.079 0.000 1.865 300 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 300 A C 2.133 179.774 177.584 0.095 0.000 1.191 300 A CA 1.901 53.990 52.037 0.087 0.000 0.623 300 A CB -0.774 18.283 19.000 0.095 0.000 0.826 300 A HN 0.689 nan 8.150 nan 0.000 0.444 301 Q N -0.570 119.288 119.800 0.096 0.000 2.096 301 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 301 Q C 2.429 178.504 176.000 0.126 0.000 0.982 301 Q CA 1.466 57.330 55.803 0.101 0.000 0.850 301 Q CB -0.473 28.323 28.738 0.096 0.000 0.901 301 Q HN 0.690 nan 8.270 nan 0.000 0.422 302 A N 1.178 124.082 122.820 0.140 0.000 1.865 302 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 302 A C 2.126 179.891 177.584 0.302 0.000 1.191 302 A CA 1.376 53.544 52.037 0.219 0.000 0.623 302 A CB -0.869 18.235 19.000 0.175 0.000 0.826 302 A HN 0.306 nan 8.150 nan 0.000 0.444 303 L N -0.671 120.633 121.223 0.134 0.000 2.189 303 L HA -0.252 4.088 4.340 -0.000 0.000 0.214 303 L C 2.848 179.611 176.870 -0.178 0.000 1.097 303 L CA 1.217 56.102 54.840 0.075 0.000 0.764 303 L CB -0.373 41.711 42.059 0.043 0.000 0.900 303 L HN 0.446 nan 8.230 nan 0.000 0.436 304 A N -2.248 120.447 122.820 -0.208 0.000 2.123 304 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 304 A C 1.171 178.714 177.584 -0.068 0.000 1.152 304 A CA 0.055 51.858 52.037 -0.389 0.000 0.728 304 A CB -0.619 18.354 19.000 -0.045 0.000 0.814 304 A HN 0.372 nan 8.150 nan 0.000 0.464 305 H N 0.201 119.294 119.070 0.038 0.000 3.038 305 H HA 0.133 4.689 4.556 -0.000 0.000 0.338 305 H C 1.476 176.823 175.328 0.033 0.000 1.041 305 H CA 0.532 56.612 56.048 0.054 0.000 1.394 305 H CB 0.824 30.630 29.762 0.072 0.000 1.357 305 H HN 0.188 nan 8.280 nan 0.000 0.600 306 A N 5.171 127.829 122.820 -0.271 0.000 2.076 306 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 306 A C 1.909 179.526 177.584 0.056 0.000 1.160 306 A CA 1.202 53.185 52.037 -0.090 0.000 0.653 306 A CB -0.825 18.075 19.000 -0.167 0.000 0.801 306 A HN 0.847 nan 8.150 nan 0.000 0.455 307 Y N -1.059 119.307 120.300 0.110 0.000 2.680 307 Y HA -0.010 4.540 4.550 -0.000 0.000 0.303 307 Y C 0.268 175.923 175.900 -0.408 0.000 1.166 307 Y CA 0.631 58.597 58.100 -0.223 0.000 1.344 307 Y CB -0.116 38.039 38.460 -0.508 0.000 1.002 307 Y HN 0.280 nan 8.280 nan 0.000 0.537 308 F N -1.869 118.180 119.950 0.165 0.000 2.791 308 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 308 F C 1.690 177.559 175.800 0.114 0.000 1.134 308 F CA -0.231 57.861 58.000 0.152 0.000 1.222 308 F CB -0.751 38.456 39.000 0.345 0.000 1.034 308 F HN 0.014 nan 8.300 nan 0.000 0.516 309 A N 0.018 122.928 122.820 0.151 0.000 1.927 309 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 309 A C 2.119 179.706 177.584 0.006 0.000 1.185 309 A CA 2.034 54.132 52.037 0.101 0.000 0.639 309 A CB -0.546 18.469 19.000 0.026 0.000 0.820 309 A HN 0.418 nan 8.150 nan 0.000 0.451 310 Q N -2.501 117.208 119.800 -0.152 0.000 2.364 310 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 310 Q C 1.021 176.717 176.000 -0.506 0.000 0.977 310 Q CA 1.541 57.107 55.803 -0.396 0.000 0.885 310 Q CB -0.135 28.215 28.738 -0.646 0.000 0.941 310 Q HN 0.882 nan 8.270 nan 0.000 0.464 311 Y N -2.647 117.586 120.300 -0.112 0.000 2.467 311 Y HA 0.150 4.700 4.550 -0.000 0.000 0.259 311 Y C 0.445 176.179 175.900 -0.277 0.000 1.084 311 Y CA -0.457 57.435 58.100 -0.347 0.000 1.275 311 Y CB 0.263 38.294 38.460 -0.715 0.000 1.208 311 Y HN 0.066 nan 8.280 nan 0.000 0.511 312 H N 1.607 120.704 119.070 0.045 0.000 2.886 312 H HA 0.149 4.705 4.556 -0.000 0.000 0.329 312 H C -0.953 174.472 175.328 0.162 0.000 1.044 312 H CA 0.517 56.700 56.048 0.226 0.000 1.456 312 H CB 0.635 30.558 29.762 0.269 0.000 1.464 312 H HN 0.109 nan 8.280 nan 0.000 0.573 313 D N 7.095 127.449 120.400 -0.076 0.000 2.470 313 D HA 0.122 4.762 4.640 -0.000 0.000 0.233 313 D C -2.158 174.050 176.300 -0.153 0.000 1.372 313 D CA -1.877 52.019 54.000 -0.174 0.000 0.994 313 D CB 1.902 42.701 40.800 -0.001 0.000 1.377 313 D HN 0.312 nan 8.370 nan 0.000 0.586 314 P HA 0.024 nan 4.420 nan 0.000 0.230 314 P C 0.311 177.618 177.300 0.011 0.000 1.158 314 P CA 0.552 63.608 63.100 -0.072 0.000 0.769 314 P CB 0.682 32.348 31.700 -0.058 0.000 0.807 315 D N -0.566 119.834 120.400 0.000 0.000 2.354 315 D HA -0.041 4.598 4.640 -0.000 0.000 0.209 315 D C 0.658 176.986 176.300 0.046 0.000 1.015 315 D CA 0.688 54.704 54.000 0.026 0.000 0.867 315 D CB 0.184 40.991 40.800 0.013 0.000 0.933 315 D HN 0.159 nan 8.370 nan 0.000 0.520 316 D N 0.667 121.105 120.400 0.063 0.000 2.571 316 D HA 0.038 4.678 4.640 -0.000 0.000 0.239 316 D C -0.673 175.702 176.300 0.125 0.000 1.267 316 D CA -0.079 53.971 54.000 0.083 0.000 0.823 316 D CB 0.228 41.078 40.800 0.083 0.000 1.056 316 D HN -0.084 nan 8.370 nan 0.000 0.494 317 E N 1.847 122.128 120.200 0.136 0.000 2.173 317 E HA 0.305 4.655 4.350 -0.000 0.000 0.249 317 E C -2.256 174.448 176.600 0.172 0.000 0.923 317 E CA -1.657 54.843 56.400 0.165 0.000 0.754 317 E CB 1.605 31.404 29.700 0.165 0.000 1.177 317 E HN 0.224 nan 8.360 nan 0.000 0.430 318 P HA 0.172 nan 4.420 nan 0.000 0.282 318 P C -0.392 177.088 177.300 0.299 0.000 1.259 318 P CA -0.635 62.598 63.100 0.221 0.000 0.826 318 P CB 1.347 33.168 31.700 0.202 0.000 1.064 319 V N -1.488 118.543 119.914 0.195 0.000 2.975 319 V HA 0.903 5.023 4.120 -0.000 0.000 0.318 319 V C -0.120 175.962 176.094 -0.019 0.000 1.077 319 V CA -1.130 61.221 62.300 0.085 0.000 1.000 319 V CB 0.988 32.835 31.823 0.040 0.000 1.066 319 V HN 0.746 nan 8.190 nan 0.000 0.452 320 A N 1.393 123.985 122.820 -0.379 0.000 2.281 320 A HA 0.633 4.953 4.320 -0.000 0.000 0.329 320 A C -0.067 177.451 177.584 -0.111 0.000 1.122 320 A CA -0.791 50.950 52.037 -0.493 0.000 0.850 320 A CB 0.265 18.475 19.000 -1.317 0.000 1.207 320 A HN 0.975 nan 8.150 nan 0.000 0.495 321 D N 1.091 121.487 120.400 -0.007 0.000 2.354 321 D HA 0.244 4.883 4.640 -0.000 0.000 0.238 321 D C -2.297 174.142 176.300 0.232 0.000 1.250 321 D CA -0.425 53.639 54.000 0.107 0.000 0.911 321 D CB -0.191 40.672 40.800 0.106 0.000 1.163 321 D HN 0.300 nan 8.370 nan 0.000 0.456 322 P HA 0.023 nan 4.420 nan 0.000 0.276 322 P C -0.909 176.503 177.300 0.187 0.000 1.243 322 P CA -0.078 63.117 63.100 0.158 0.000 0.768 322 P CB -0.034 31.724 31.700 0.096 0.000 0.856 323 Y N 3.195 123.437 120.300 -0.097 0.000 2.367 323 Y HA 0.236 4.786 4.550 -0.000 0.000 0.342 323 Y C 0.104 175.951 175.900 -0.089 0.000 0.979 323 Y CA -0.818 57.108 58.100 -0.290 0.000 1.161 323 Y CB 0.501 38.669 38.460 -0.488 0.000 1.155 323 Y HN 0.248 nan 8.280 nan 0.000 0.503 324 D N 5.378 125.517 120.400 -0.435 0.000 2.402 324 D HA 0.072 4.712 4.640 -0.000 0.000 0.235 324 D C -0.118 175.906 176.300 -0.460 0.000 1.226 324 D CA 0.277 54.091 54.000 -0.310 0.000 0.918 324 D CB 0.681 41.407 40.800 -0.123 0.000 1.043 324 D HN 0.752 nan 8.370 nan 0.000 0.506 325 Q N 1.621 121.187 119.800 -0.390 0.000 2.228 325 Q HA 0.003 4.343 4.340 -0.000 0.000 0.211 325 Q C 1.700 177.439 176.000 -0.435 0.000 0.890 325 Q CA -0.153 55.371 55.803 -0.465 0.000 0.953 325 Q CB 0.308 28.888 28.738 -0.263 0.000 1.053 325 Q HN 0.500 nan 8.270 nan 0.000 0.471 326 S N 0.593 116.172 115.700 -0.201 0.000 2.400 326 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 326 S C 1.799 176.373 174.600 -0.043 0.000 1.025 326 S CA 1.131 59.275 58.200 -0.093 0.000 0.993 326 S CB -0.617 62.579 63.200 -0.008 0.000 0.808 326 S HN 0.634 nan 8.310 nan 0.000 0.478 327 F N 2.055 122.067 119.950 0.104 0.000 2.202 327 F HA 0.045 4.572 4.527 -0.000 0.000 0.301 327 F C 2.140 178.103 175.800 0.272 0.000 1.082 327 F CA 1.233 59.377 58.000 0.240 0.000 1.313 327 F CB -0.765 38.473 39.000 0.395 0.000 1.024 327 F HN 0.078 nan 8.300 nan 0.000 0.495 328 E N 1.200 121.052 120.200 -0.581 0.000 2.130 328 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 328 E C 1.990 178.590 176.600 0.001 0.000 0.998 328 E CA 1.675 57.900 56.400 -0.291 0.000 0.806 328 E CB -0.610 28.840 29.700 -0.416 0.000 0.738 328 E HN 0.636 nan 8.360 nan 0.000 0.459 329 S N 0.307 116.006 115.700 -0.001 0.000 2.622 329 S HA 0.213 4.683 4.470 -0.000 0.000 0.236 329 S C 0.598 175.257 174.600 0.098 0.000 0.956 329 S CA -0.281 57.943 58.200 0.040 0.000 0.971 329 S CB 0.135 63.332 63.200 -0.005 0.000 0.782 329 S HN 0.021 nan 8.310 nan 0.000 0.468 330 R N 2.123 122.748 120.500 0.208 0.000 2.229 330 R HA 0.308 4.648 4.340 -0.000 0.000 0.332 330 R C -1.233 175.202 176.300 0.226 0.000 0.989 330 R CA -0.457 55.750 56.100 0.179 0.000 0.842 330 R CB 0.704 31.104 30.300 0.167 0.000 1.119 330 R HN 0.141 nan 8.270 nan 0.000 0.456 331 D N 5.384 125.837 120.400 0.088 0.000 2.428 331 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 331 D C -0.640 175.633 176.300 -0.045 0.000 1.123 331 D CA -0.175 53.878 54.000 0.088 0.000 0.869 331 D CB 0.311 41.146 40.800 0.058 0.000 1.032 331 D HN 0.345 nan 8.370 nan 0.000 0.506 332 L N 1.677 122.832 121.223 -0.114 0.000 2.250 332 L HA 0.571 4.911 4.340 -0.000 0.000 0.252 332 L C 0.183 176.937 176.870 -0.193 0.000 1.054 332 L CA -1.412 53.219 54.840 -0.349 0.000 0.856 332 L CB 0.875 42.409 42.059 -0.876 0.000 1.443 332 L HN 0.133 nan 8.230 nan 0.000 0.427 333 L N 0.003 121.103 121.223 -0.205 0.000 2.479 333 L HA 0.358 4.698 4.340 -0.000 0.000 0.249 333 L C 1.310 178.183 176.870 0.006 0.000 1.178 333 L CA -0.682 54.122 54.840 -0.060 0.000 0.811 333 L CB 0.286 42.304 42.059 -0.069 0.000 1.187 333 L HN 0.496 nan 8.230 nan 0.000 0.480 334 I N -0.222 120.396 120.570 0.080 0.000 2.315 334 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 334 I C 1.523 177.647 176.117 0.013 0.000 1.117 334 I CA 1.256 62.633 61.300 0.129 0.000 1.404 334 I CB -0.588 37.473 38.000 0.102 0.000 1.071 334 I HN 0.717 nan 8.210 nan 0.000 0.419 335 D N 1.008 121.375 120.400 -0.055 0.000 2.224 335 D HA -0.114 4.525 4.640 -0.000 0.000 0.205 335 D C 2.016 178.238 176.300 -0.129 0.000 0.965 335 D CA 0.875 54.809 54.000 -0.110 0.000 0.852 335 D CB -0.032 40.716 40.800 -0.087 0.000 0.947 335 D HN 0.496 nan 8.370 nan 0.000 0.494 336 E N -0.338 119.766 120.200 -0.159 0.000 2.112 336 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 336 E C 1.909 178.362 176.600 -0.246 0.000 0.979 336 E CA 0.411 56.662 56.400 -0.249 0.000 0.814 336 E CB -0.128 29.345 29.700 -0.379 0.000 0.762 336 E HN 0.411 nan 8.360 nan 0.000 0.460 337 W N 1.746 122.962 121.300 -0.140 0.000 2.467 337 W HA -0.051 4.609 4.660 -0.000 0.000 0.275 337 W C 2.469 178.900 176.519 -0.147 0.000 1.239 337 W CA 0.303 57.563 57.345 -0.142 0.000 1.266 337 W CB 0.282 29.720 29.460 -0.036 0.000 1.112 337 W HN -0.009 nan 8.180 nan 0.000 0.576 338 K N -0.100 120.245 120.400 -0.092 0.000 2.044 338 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 338 K C 2.319 178.907 176.600 -0.020 0.000 1.049 338 K CA 1.475 57.477 56.287 -0.474 0.000 0.945 338 K CB -0.439 31.598 32.500 -0.771 0.000 0.724 338 K HN -0.126 nan 8.250 nan 0.000 0.440 339 S N 0.750 116.436 115.700 -0.022 0.000 2.353 339 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 339 S C 1.852 176.517 174.600 0.107 0.000 1.035 339 S CA 0.995 59.220 58.200 0.043 0.000 1.025 339 S CB -0.324 62.857 63.200 -0.032 0.000 0.902 339 S HN 0.285 nan 8.310 nan 0.000 0.440 340 L N 1.593 122.843 121.223 0.044 0.000 2.081 340 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 340 L C 2.475 179.533 176.870 0.315 0.000 1.080 340 L CA 1.988 56.863 54.840 0.059 0.000 0.754 340 L CB -1.787 40.117 42.059 -0.257 0.000 0.893 340 L HN 0.324 nan 8.230 nan 0.000 0.433 341 T N -2.214 112.588 114.554 0.413 0.000 2.904 341 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 341 T C 1.650 176.547 174.700 0.328 0.000 1.059 341 T CA 1.149 63.564 62.100 0.526 0.000 1.137 341 T CB -0.228 69.048 68.868 0.681 0.000 0.879 341 T HN 0.362 nan 8.240 nan 0.000 0.467 342 Y N 2.299 122.651 120.300 0.088 0.000 2.200 342 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 342 Y C 2.036 177.855 175.900 -0.136 0.000 1.137 342 Y CA 1.241 59.154 58.100 -0.311 0.000 1.163 342 Y CB -0.316 37.847 38.460 -0.496 0.000 0.988 342 Y HN 0.124 nan 8.280 nan 0.000 0.518 343 D N 0.268 120.683 120.400 0.025 0.000 2.116 343 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 343 D C 1.966 178.243 176.300 -0.038 0.000 0.998 343 D CA 1.742 55.739 54.000 -0.006 0.000 0.836 343 D CB -0.287 40.562 40.800 0.082 0.000 0.951 343 D HN 0.475 nan 8.370 nan 0.000 0.449 344 E N 0.476 120.705 120.200 0.048 0.000 2.110 344 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 344 E C 2.426 179.032 176.600 0.010 0.000 0.988 344 E CA 0.253 56.687 56.400 0.057 0.000 0.804 344 E CB -0.264 29.485 29.700 0.082 0.000 0.745 344 E HN 0.168 nan 8.360 nan 0.000 0.458 345 V N 1.564 121.422 119.914 -0.094 0.000 2.407 345 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 345 V C 2.288 178.297 176.094 -0.141 0.000 1.055 345 V CA 1.267 63.482 62.300 -0.142 0.000 1.049 345 V CB -0.273 31.383 31.823 -0.278 0.000 0.662 345 V HN 0.226 nan 8.190 nan 0.000 0.455 346 I N 0.390 120.796 120.570 -0.274 0.000 2.617 346 I HA -0.112 4.058 4.170 -0.000 0.000 0.256 346 I C 2.390 178.489 176.117 -0.029 0.000 1.167 346 I CA 1.417 62.605 61.300 -0.188 0.000 1.469 346 I CB -0.218 37.613 38.000 -0.282 0.000 1.098 346 I HN 0.476 nan 8.210 nan 0.000 0.436 347 S N 0.509 116.210 115.700 0.003 0.000 2.527 347 S HA -0.062 4.408 4.470 -0.000 0.000 0.222 347 S C 0.819 175.464 174.600 0.076 0.000 0.985 347 S CA -0.355 57.867 58.200 0.037 0.000 0.921 347 S CB -0.663 62.559 63.200 0.037 0.000 0.772 347 S HN 0.277 nan 8.310 nan 0.000 0.529 348 F N 3.030 122.968 119.950 -0.021 0.000 2.623 348 F HA 0.285 4.812 4.527 -0.000 0.000 0.386 348 F C -0.421 175.386 175.800 0.011 0.000 1.068 348 F CA 0.083 58.083 58.000 0.000 0.000 1.265 348 F CB 0.510 39.514 39.000 0.006 0.000 1.026 348 F HN -0.063 nan 8.300 nan 0.000 0.568 349 V N 8.336 127.782 119.914 -0.779 0.000 2.349 349 V HA 0.284 4.404 4.120 -0.000 0.000 0.284 349 V C -2.030 173.536 176.094 -0.879 0.000 1.014 349 V CA -1.751 60.207 62.300 -0.570 0.000 0.826 349 V CB 1.123 32.771 31.823 -0.291 0.000 1.009 349 V HN 0.670 nan 8.190 nan 0.000 0.431 350 P HA 0.210 nan 4.420 nan 0.000 0.266 350 P C -2.147 175.060 177.300 -0.156 0.000 1.195 350 P CA -0.717 62.231 63.100 -0.252 0.000 0.768 350 P CB -0.226 31.543 31.700 0.116 0.000 0.838 351 P HA 0.170 nan 4.420 nan 0.000 0.278 351 P C -2.281 175.003 177.300 -0.027 0.000 1.270 351 P CA -0.518 62.557 63.100 -0.042 0.000 0.800 351 P CB -1.189 30.517 31.700 0.009 0.000 1.142 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 352 P CB 0.000 31.688 31.700 -0.020 0.000 0.726