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 3d83_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKXQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDXE LKILDFGLAR HTDDEMTGYV 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 0.000 176.634 176.600 0.057 0.000 1.382 4 E CA 0.000 56.423 56.400 0.039 0.000 0.976 4 E CB 0.000 29.716 29.700 0.027 0.000 0.812 5 R N 1.658 122.204 120.500 0.077 0.000 2.234 5 R HA 0.360 4.699 4.340 -0.002 0.000 0.324 5 R C -1.849 174.514 176.300 0.105 0.000 1.054 5 R CA -1.493 54.684 56.100 0.128 0.000 0.912 5 R CB 0.452 30.845 30.300 0.155 0.000 1.030 5 R HN 0.455 nan 8.270 nan 0.000 0.455 6 P HA 0.048 nan 4.420 nan 0.000 0.272 6 P C -0.718 176.607 177.300 0.042 0.000 1.240 6 P CA -0.230 62.843 63.100 -0.046 0.000 0.791 6 P CB 0.562 32.107 31.700 -0.258 0.000 0.978 7 T N 1.573 116.123 114.554 -0.007 0.000 2.884 7 T HA 0.324 4.672 4.350 -0.002 0.000 0.298 7 T C -0.072 174.644 174.700 0.027 0.000 0.998 7 T CA 0.338 62.492 62.100 0.089 0.000 1.124 7 T CB -0.286 68.615 68.868 0.055 0.000 0.931 7 T HN 0.111 nan 8.240 nan 0.000 0.531 8 F N 2.786 122.756 119.950 0.033 0.000 2.458 8 F HA 0.550 5.077 4.527 -0.001 0.000 0.330 8 F C 0.049 175.935 175.800 0.144 0.000 1.082 8 F CA -1.160 56.857 58.000 0.029 0.000 0.995 8 F CB 1.047 40.029 39.000 -0.030 0.000 1.170 8 F HN 0.554 nan 8.300 nan 0.000 0.478 9 Y N -0.403 119.977 120.300 0.134 0.000 2.562 9 Y HA 0.833 5.382 4.550 -0.002 0.000 0.343 9 Y C -0.890 175.099 175.900 0.149 0.000 1.025 9 Y CA -1.942 56.228 58.100 0.117 0.000 1.082 9 Y CB 1.088 39.586 38.460 0.063 0.000 1.264 9 Y HN 0.507 nan 8.280 nan 0.000 0.478 10 R N 1.893 122.487 120.500 0.158 0.000 2.604 10 R HA 0.549 4.887 4.340 -0.002 0.000 0.287 10 R C -1.159 175.224 176.300 0.138 0.000 0.970 10 R CA -0.925 55.236 56.100 0.101 0.000 0.946 10 R CB 1.827 32.203 30.300 0.125 0.000 1.127 10 R HN 0.936 nan 8.270 nan 0.000 0.473 11 Q N 0.365 120.246 119.800 0.135 0.000 2.527 11 Q HA 0.275 4.614 4.340 -0.002 0.000 0.280 11 Q C -1.603 174.509 176.000 0.185 0.000 0.977 11 Q CA -0.979 54.915 55.803 0.152 0.000 0.837 11 Q CB 1.913 30.735 28.738 0.141 0.000 1.454 11 Q HN 0.520 nan 8.270 nan 0.000 0.387 12 E N 2.395 122.684 120.200 0.149 0.000 2.156 12 E HA 0.487 4.836 4.350 -0.002 0.000 0.279 12 E C -1.353 175.322 176.600 0.126 0.000 0.965 12 E CA -0.596 55.902 56.400 0.164 0.000 0.789 12 E CB 0.990 30.761 29.700 0.118 0.000 1.098 12 E HN 0.554 nan 8.360 nan 0.000 0.397 13 L N 4.848 126.168 121.223 0.161 0.000 2.372 13 L HA 0.366 4.705 4.340 -0.002 0.000 0.273 13 L C -0.460 176.480 176.870 0.117 0.000 0.989 13 L CA -0.689 54.187 54.840 0.059 0.000 0.841 13 L CB 1.187 43.164 42.059 -0.138 0.000 1.225 13 L HN 0.781 nan 8.230 nan 0.000 0.414 14 N N 3.378 122.125 118.700 0.078 0.000 2.681 14 N HA -0.181 4.558 4.740 -0.002 0.000 0.259 14 N C -0.383 175.185 175.510 0.097 0.000 1.066 14 N CA 0.294 53.391 53.050 0.079 0.000 0.717 14 N CB -0.567 37.966 38.487 0.077 0.000 0.885 14 N HN 0.638 nan 8.380 nan 0.000 0.547 15 K N -1.737 118.713 120.400 0.083 0.000 3.003 15 K HA -0.241 4.078 4.320 -0.002 0.000 0.257 15 K C -0.813 175.840 176.600 0.088 0.000 0.958 15 K CA 1.378 57.709 56.287 0.073 0.000 0.707 15 K CB -1.460 31.067 32.500 0.045 0.000 1.279 15 K HN 0.485 nan 8.250 nan 0.000 0.479 16 T N 0.795 115.440 114.554 0.152 0.000 2.928 16 T HA 0.394 4.743 4.350 -0.002 0.000 0.296 16 T C 0.009 174.864 174.700 0.259 0.000 1.000 16 T CA -0.843 61.357 62.100 0.167 0.000 0.989 16 T CB 1.586 70.604 68.868 0.250 0.000 1.005 16 T HN 0.009 nan 8.240 nan 0.000 0.442 17 I N 2.826 123.476 120.570 0.134 0.000 2.471 17 I HA 0.231 4.399 4.170 -0.002 0.000 0.286 17 I C -0.658 175.563 176.117 0.174 0.000 1.079 17 I CA -0.533 60.872 61.300 0.175 0.000 1.398 17 I CB 0.370 38.426 38.000 0.093 0.000 1.403 17 I HN 0.677 nan 8.210 nan 0.000 0.530 18 W N 5.226 126.597 121.300 0.118 0.000 2.532 18 W HA 0.439 5.098 4.660 -0.002 0.000 0.321 18 W C 0.268 176.830 176.519 0.072 0.000 1.037 18 W CA -0.592 56.864 57.345 0.184 0.000 1.220 18 W CB 1.020 30.561 29.460 0.135 0.000 1.361 18 W HN 0.418 nan 8.180 nan 0.000 0.468 19 E N 3.299 123.648 120.200 0.248 0.000 2.186 19 E HA 0.495 4.844 4.350 -0.002 0.000 0.255 19 E C -1.204 175.434 176.600 0.063 0.000 0.881 19 E CA -0.540 55.931 56.400 0.119 0.000 0.752 19 E CB 1.001 30.789 29.700 0.147 0.000 1.176 19 E HN 0.352 nan 8.360 nan 0.000 0.421 20 V N 1.386 121.238 119.914 -0.103 0.000 3.040 20 V HA 0.734 4.853 4.120 -0.002 0.000 0.312 20 V C -2.810 172.914 176.094 -0.617 0.000 1.115 20 V CA -2.886 59.182 62.300 -0.386 0.000 0.998 20 V CB 1.718 33.408 31.823 -0.222 0.000 1.042 20 V HN 0.480 nan 8.190 nan 0.000 0.433 21 P HA 0.194 nan 4.420 nan 0.000 0.266 21 P C 0.607 177.776 177.300 -0.219 0.000 1.195 21 P CA 0.223 62.813 63.100 -0.850 0.000 0.768 21 P CB 0.420 31.593 31.700 -0.879 0.000 0.838 22 E N 2.721 122.868 120.200 -0.090 0.000 2.187 22 E HA -0.300 4.049 4.350 -0.002 0.000 0.199 22 E C 1.855 178.401 176.600 -0.091 0.000 1.004 22 E CA 1.122 57.528 56.400 0.010 0.000 0.813 22 E CB -0.224 29.421 29.700 -0.092 0.000 0.736 22 E HN 0.520 nan 8.360 nan 0.000 0.468 23 R N 0.696 121.034 120.500 -0.270 0.000 2.127 23 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 23 R C 0.192 176.247 176.300 -0.408 0.000 1.134 23 R CA 1.011 56.869 56.100 -0.403 0.000 0.975 23 R CB -0.592 29.340 30.300 -0.612 0.000 0.865 23 R HN 0.116 nan 8.270 nan 0.000 0.447 24 Y N 2.403 122.679 120.300 -0.039 0.000 2.452 24 Y HA 0.275 4.824 4.550 -0.002 0.000 0.348 24 Y C 0.283 176.271 175.900 0.146 0.000 0.985 24 Y CA -0.551 57.563 58.100 0.022 0.000 1.214 24 Y CB 0.770 39.237 38.460 0.012 0.000 1.136 24 Y HN 0.011 nan 8.280 nan 0.000 0.523 25 Q N 2.187 122.142 119.800 0.259 0.000 2.351 25 Q HA 0.350 4.689 4.340 -0.002 0.000 0.273 25 Q C -0.188 175.945 176.000 0.223 0.000 1.077 25 Q CA -0.857 55.086 55.803 0.235 0.000 0.843 25 Q CB 1.813 30.654 28.738 0.172 0.000 1.367 25 Q HN 0.741 nan 8.270 nan 0.000 0.449 26 N N 0.127 118.925 118.700 0.163 0.000 2.780 26 N HA -0.179 4.559 4.740 -0.002 0.000 0.247 26 N C -0.910 174.642 175.510 0.071 0.000 1.076 26 N CA 0.286 53.399 53.050 0.105 0.000 0.688 26 N CB -1.669 36.877 38.487 0.098 0.000 0.957 26 N HN 0.405 nan 8.380 nan 0.000 0.551 27 L N 0.413 121.664 121.223 0.047 0.000 2.513 27 L HA 0.201 4.540 4.340 -0.002 0.000 0.272 27 L C 0.868 177.669 176.870 -0.115 0.000 1.187 27 L CA 0.995 55.794 54.840 -0.069 0.000 0.895 27 L CB 0.897 42.855 42.059 -0.168 0.000 1.147 27 L HN 0.252 nan 8.230 nan 0.000 0.483 28 S N 4.740 120.360 115.700 -0.132 0.000 2.736 28 S HA 0.569 5.038 4.470 -0.002 0.000 0.285 28 S C -2.652 171.869 174.600 -0.132 0.000 1.163 28 S CA -1.338 56.798 58.200 -0.108 0.000 1.025 28 S CB 1.314 64.487 63.200 -0.045 0.000 1.030 28 S HN 0.236 nan 8.310 nan 0.000 0.486 29 P HA 0.071 nan 4.420 nan 0.000 0.264 29 P C 0.506 177.782 177.300 -0.041 0.000 1.193 29 P CA -0.109 62.926 63.100 -0.108 0.000 0.763 29 P CB 0.641 32.298 31.700 -0.071 0.000 0.810 30 V N 0.942 120.850 119.914 -0.011 0.000 3.451 30 V HA 0.654 4.773 4.120 -0.002 0.000 0.288 30 V C 0.479 176.592 176.094 0.031 0.000 1.502 30 V CA 0.416 62.724 62.300 0.013 0.000 1.026 30 V CB 0.131 31.970 31.823 0.026 0.000 0.840 30 V HN 0.629 nan 8.190 nan 0.000 0.437 31 G N -0.788 108.043 108.800 0.052 0.000 2.442 31 G HA2 0.520 4.479 3.960 -0.002 0.000 0.296 31 G HA3 0.520 4.479 3.960 -0.002 0.000 0.296 31 G C -1.582 173.366 174.900 0.081 0.000 1.564 31 G CA 0.252 45.387 45.100 0.058 0.000 0.828 31 G HN 0.504 nan 8.290 nan 0.000 0.571 32 S N -0.956 114.781 115.700 0.062 0.000 2.536 32 S HA 0.942 5.411 4.470 -0.002 0.000 0.271 32 S C 0.010 174.634 174.600 0.040 0.000 1.134 32 S CA 0.424 58.663 58.200 0.064 0.000 0.897 32 S CB 1.650 64.888 63.200 0.065 0.000 1.094 32 S HN 2.196 nan 8.310 nan 0.000 0.473 33 G N 0.857 109.678 108.800 0.035 0.000 2.600 33 G HA2 0.610 4.569 3.960 -0.002 0.000 0.293 33 G HA3 0.610 4.569 3.960 -0.002 0.000 0.293 33 G C 0.586 175.497 174.900 0.018 0.000 1.408 33 G CA 0.052 45.168 45.100 0.027 0.000 0.782 33 G HN 1.123 nan 8.290 nan 0.000 0.482 34 A N -1.198 121.637 122.820 0.025 0.000 2.032 34 A HA -0.007 4.312 4.320 -0.002 0.000 0.221 34 A C 1.560 179.093 177.584 -0.084 0.000 1.165 34 A CA 1.868 53.896 52.037 -0.015 0.000 0.645 34 A CB -0.455 18.555 19.000 0.018 0.000 0.807 34 A HN 0.642 nan 8.150 nan 0.000 0.453 35 Y N -1.371 118.895 120.300 -0.056 0.000 2.467 35 Y HA 0.424 4.973 4.550 -0.002 0.000 0.250 35 Y C 1.131 176.967 175.900 -0.107 0.000 1.155 35 Y CA 0.443 58.492 58.100 -0.085 0.000 1.249 35 Y CB 0.721 39.095 38.460 -0.143 0.000 1.146 35 Y HN 0.456 nan 8.280 nan 0.000 0.524 36 G N -1.188 107.616 108.800 0.007 0.000 2.328 36 G HA2 0.357 4.315 3.960 -0.002 0.000 0.299 36 G HA3 0.357 4.315 3.960 -0.002 0.000 0.299 36 G C -1.532 173.371 174.900 0.005 0.000 1.435 36 G CA -0.879 44.195 45.100 -0.043 0.000 0.865 36 G HN -0.159 nan 8.290 nan 0.000 0.601 37 S N -1.318 114.396 115.700 0.023 0.000 2.536 37 S HA 0.803 5.272 4.470 -0.002 0.000 0.287 37 S C -0.440 174.355 174.600 0.325 0.000 1.101 37 S CA -0.640 57.668 58.200 0.180 0.000 0.950 37 S CB 2.008 65.378 63.200 0.283 0.000 1.056 37 S HN 1.037 nan 8.310 nan 0.000 0.481 38 V N 1.490 121.580 119.914 0.294 0.000 2.604 38 V HA 0.557 4.675 4.120 -0.002 0.000 0.305 38 V C -0.544 175.624 176.094 0.123 0.000 1.043 38 V CA -0.665 61.793 62.300 0.264 0.000 0.888 38 V CB 1.485 33.405 31.823 0.162 0.000 0.995 38 V HN 1.005 nan 8.190 nan 0.000 0.429 39 C N 3.258 122.564 119.300 0.009 0.000 2.455 39 C HA 0.838 5.297 4.460 -0.002 0.000 0.320 39 C C 0.783 175.739 174.990 -0.057 0.000 1.226 39 C CA -0.779 58.127 59.018 -0.188 0.000 1.569 39 C CB 1.224 28.616 27.740 -0.579 0.000 2.200 39 C HN 1.046 nan 8.230 nan 0.000 0.491 40 A N 2.308 125.109 122.820 -0.033 0.000 2.388 40 A HA 0.776 5.095 4.320 -0.002 0.000 0.257 40 A C 0.113 177.712 177.584 0.025 0.000 1.095 40 A CA 0.285 52.334 52.037 0.021 0.000 0.791 40 A CB 0.277 19.298 19.000 0.035 0.000 1.029 40 A HN 1.533 nan 8.150 nan 0.000 0.489 41 A N 0.891 123.763 122.820 0.087 0.000 2.593 41 A HA 0.707 5.025 4.320 -0.002 0.000 0.290 41 A C -1.385 176.349 177.584 0.251 0.000 1.126 41 A CA -0.468 51.660 52.037 0.150 0.000 0.695 41 A CB 0.839 19.928 19.000 0.148 0.000 1.290 41 A HN 1.456 nan 8.150 nan 0.000 0.414 42 F N 1.364 121.385 119.950 0.118 0.000 2.426 42 F HA 0.524 5.049 4.527 -0.002 0.000 0.348 42 F C -0.354 175.525 175.800 0.132 0.000 1.124 42 F CA -0.952 57.111 58.000 0.104 0.000 1.008 42 F CB 1.318 40.353 39.000 0.058 0.000 1.139 42 F HN 0.527 nan 8.300 nan 0.000 0.452 43 D N 4.129 124.264 120.400 -0.442 0.000 2.393 43 D HA 0.083 4.722 4.640 -0.002 0.000 0.232 43 D C 1.253 177.070 176.300 -0.806 0.000 1.192 43 D CA 0.121 53.861 54.000 -0.433 0.000 0.882 43 D CB 1.011 41.719 40.800 -0.153 0.000 1.038 43 D HN 0.674 nan 8.370 nan 0.000 0.499 44 T N 1.127 115.312 114.554 -0.615 0.000 3.007 44 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 44 T C 1.670 176.194 174.700 -0.295 0.000 1.107 44 T CA 0.723 62.565 62.100 -0.429 0.000 1.118 44 T CB 0.094 68.883 68.868 -0.132 0.000 0.889 44 T HN 0.131 nan 8.240 nan 0.000 0.506 45 K N 1.519 121.730 120.400 -0.316 0.000 2.167 45 K HA 0.037 4.356 4.320 -0.002 0.000 0.203 45 K C 2.384 178.885 176.600 -0.165 0.000 1.052 45 K CA 1.482 57.639 56.287 -0.216 0.000 0.956 45 K CB -0.232 32.129 32.500 -0.232 0.000 0.735 45 K HN 0.639 nan 8.250 nan 0.000 0.451 46 T N -4.868 109.568 114.554 -0.196 0.000 3.001 46 T HA 0.233 4.581 4.350 -0.002 0.000 0.251 46 T C 1.273 175.910 174.700 -0.104 0.000 1.040 46 T CA 0.267 62.296 62.100 -0.118 0.000 0.985 46 T CB 0.517 69.332 68.868 -0.089 0.000 1.011 46 T HN 0.197 nan 8.240 nan 0.000 0.509 47 G N 1.631 110.298 108.800 -0.222 0.000 2.153 47 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.252 47 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.252 47 G C -0.139 174.770 174.900 0.014 0.000 0.994 47 G CA 0.345 45.386 45.100 -0.099 0.000 0.698 47 G HN 0.644 nan 8.290 nan 0.000 0.521 48 L N -0.476 120.675 121.223 -0.119 0.000 2.322 48 L HA 0.617 4.956 4.340 -0.002 0.000 0.279 48 L C 0.958 177.888 176.870 0.101 0.000 1.036 48 L CA -1.259 53.612 54.840 0.052 0.000 0.807 48 L CB 1.236 43.322 42.059 0.044 0.000 1.226 48 L HN 0.011 nan 8.230 nan 0.000 0.433 49 R N 1.848 122.487 120.500 0.232 0.000 2.370 49 R HA 0.304 4.643 4.340 -0.002 0.000 0.309 49 R C -0.586 175.810 176.300 0.161 0.000 1.059 49 R CA -0.035 56.203 56.100 0.232 0.000 0.981 49 R CB 0.529 30.953 30.300 0.207 0.000 0.972 49 R HN 0.471 nan 8.270 nan 0.000 0.437 50 V N -0.164 119.831 119.914 0.135 0.000 2.960 50 V HA 0.939 5.057 4.120 -0.002 0.000 0.315 50 V C -0.392 175.746 176.094 0.073 0.000 1.087 50 V CA -1.318 61.033 62.300 0.085 0.000 0.982 50 V CB 2.180 34.045 31.823 0.069 0.000 1.039 50 V HN 0.704 nan 8.190 nan 0.000 0.437 51 A N 2.212 125.060 122.820 0.047 0.000 2.317 51 A HA 0.847 5.166 4.320 -0.002 0.000 0.327 51 A C -0.611 176.984 177.584 0.018 0.000 1.178 51 A CA -0.647 51.418 52.037 0.047 0.000 0.817 51 A CB 1.389 20.426 19.000 0.063 0.000 1.189 51 A HN 1.393 nan 8.150 nan 0.000 0.489 52 V N 2.759 122.709 119.914 0.059 0.000 2.378 52 V HA 0.399 4.517 4.120 -0.002 0.000 0.288 52 V C 0.031 176.280 176.094 0.258 0.000 1.016 52 V CA -0.622 61.749 62.300 0.117 0.000 0.840 52 V CB 1.334 33.270 31.823 0.188 0.000 0.994 52 V HN 0.904 nan 8.190 nan 0.000 0.431 53 K N 4.331 124.801 120.400 0.117 0.000 2.265 53 K HA 0.432 4.751 4.320 -0.002 0.000 0.267 53 K C -0.324 176.188 176.600 -0.147 0.000 0.994 53 K CA -0.632 55.692 56.287 0.062 0.000 0.860 53 K CB 0.998 33.488 32.500 -0.016 0.000 1.099 53 K HN 0.635 nan 8.250 nan 0.000 0.448 54 K N 6.482 126.679 120.400 -0.338 0.000 2.264 54 K HA 0.206 4.525 4.320 -0.002 0.000 0.277 54 K C -0.505 175.761 176.600 -0.556 0.000 1.067 54 K CA -0.513 55.260 56.287 -0.857 0.000 0.900 54 K CB 0.522 32.110 32.500 -1.519 0.000 1.124 54 K HN 0.631 nan 8.250 nan 0.000 0.469 55 L N 2.796 123.717 121.223 -0.503 0.000 2.453 55 L HA 0.021 4.360 4.340 -0.002 0.000 0.272 55 L C 0.660 177.315 176.870 -0.357 0.000 1.182 55 L CA 0.011 54.647 54.840 -0.340 0.000 0.858 55 L CB 1.120 42.995 42.059 -0.308 0.000 1.120 55 L HN 0.607 nan 8.230 nan 0.000 0.474 56 S N 4.863 120.409 115.700 -0.256 0.000 2.465 56 S HA 0.228 4.697 4.470 -0.002 0.000 0.279 56 S C 0.261 174.696 174.600 -0.276 0.000 1.201 56 S CA -0.616 57.431 58.200 -0.256 0.000 1.053 56 S CB 0.056 63.139 63.200 -0.194 0.000 0.953 56 S HN 0.645 nan 8.310 nan 0.000 0.488 57 R N 3.133 123.452 120.500 -0.301 0.000 3.205 57 R HA -0.098 4.240 4.340 -0.002 0.000 0.249 57 R C -2.186 173.896 176.300 -0.363 0.000 0.937 57 R CA 0.670 56.571 56.100 -0.332 0.000 0.641 57 R CB -2.069 27.986 30.300 -0.409 0.000 1.114 57 R HN 0.618 nan 8.270 nan 0.000 0.451 58 P HA -0.115 nan 4.420 nan 0.000 0.222 58 P C 0.514 177.339 177.300 -0.792 0.000 1.147 58 P CA 1.229 63.905 63.100 -0.707 0.000 0.790 58 P CB 0.066 31.084 31.700 -1.137 0.000 0.780 59 F N -0.551 119.329 119.950 -0.115 0.000 2.814 59 F HA 0.250 4.776 4.527 -0.002 0.000 0.326 59 F C 1.870 177.614 175.800 -0.093 0.000 1.159 59 F CA -0.566 57.389 58.000 -0.075 0.000 1.234 59 F CB -0.530 38.407 39.000 -0.105 0.000 1.016 59 F HN -0.112 nan 8.300 nan 0.000 0.510 60 Q N 0.085 119.838 119.800 -0.079 0.000 2.389 60 Q HA 0.141 4.480 4.340 -0.002 0.000 0.204 60 Q C 0.541 176.491 176.000 -0.085 0.000 0.944 60 Q CA 0.816 56.533 55.803 -0.142 0.000 0.908 60 Q CB 0.227 28.767 28.738 -0.329 0.000 1.002 60 Q HN 0.251 nan 8.270 nan 0.000 0.493 61 S N -1.823 113.868 115.700 -0.014 0.000 2.638 61 S HA 0.429 4.897 4.470 -0.002 0.000 0.274 61 S C 0.487 175.165 174.600 0.131 0.000 1.157 61 S CA -0.929 57.307 58.200 0.059 0.000 0.826 61 S CB 0.370 63.607 63.200 0.061 0.000 1.139 61 S HN 0.118 nan 8.310 nan 0.000 0.474 62 I N 1.038 121.691 120.570 0.139 0.000 2.127 62 I HA -0.189 3.980 4.170 -0.002 0.000 0.241 62 I C 2.131 178.285 176.117 0.061 0.000 1.075 62 I CA 1.277 62.682 61.300 0.175 0.000 1.334 62 I CB -0.390 37.733 38.000 0.205 0.000 1.040 62 I HN 0.619 nan 8.210 nan 0.000 0.405 63 I N 0.397 121.007 120.570 0.066 0.000 2.091 63 I HA -0.418 3.751 4.170 -0.002 0.000 0.240 63 I C 2.634 178.766 176.117 0.025 0.000 1.046 63 I CA 2.116 63.434 61.300 0.031 0.000 1.306 63 I CB -1.548 36.498 38.000 0.078 0.000 1.018 63 I HN 0.412 nan 8.210 nan 0.000 0.404 64 H N 0.122 119.193 119.070 0.000 0.000 2.353 64 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 64 H C 2.211 177.507 175.328 -0.052 0.000 1.090 64 H CA 1.592 57.641 56.048 0.000 0.000 1.327 64 H CB 0.229 29.925 29.762 -0.110 0.000 1.383 64 H HN 0.365 nan 8.280 nan 0.000 0.508 65 A N 1.114 123.996 122.820 0.102 0.000 1.898 65 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 65 A C 2.359 179.892 177.584 -0.086 0.000 1.181 65 A CA 1.546 53.679 52.037 0.159 0.000 0.620 65 A CB -0.337 18.897 19.000 0.390 0.000 0.819 65 A HN 0.289 nan 8.150 nan 0.000 0.442 66 K N -0.466 119.630 120.400 -0.507 0.000 2.057 66 K HA -0.160 4.158 4.320 -0.002 0.000 0.206 66 K C 2.293 178.711 176.600 -0.303 0.000 1.050 66 K CA 1.488 57.234 56.287 -0.902 0.000 0.935 66 K CB -0.158 31.712 32.500 -1.051 0.000 0.715 66 K HN 0.404 nan 8.250 nan 0.000 0.439 67 R N 0.008 120.401 120.500 -0.178 0.000 2.096 67 R HA -0.086 4.252 4.340 -0.002 0.000 0.235 67 R C 1.818 178.071 176.300 -0.078 0.000 1.127 67 R CA 2.043 58.071 56.100 -0.119 0.000 0.968 67 R CB -0.279 29.933 30.300 -0.148 0.000 0.861 67 R HN 0.161 nan 8.270 nan 0.000 0.440 68 T N -0.126 114.399 114.554 -0.049 0.000 2.701 68 T HA -0.186 4.163 4.350 -0.002 0.000 0.263 68 T C 1.296 176.025 174.700 0.048 0.000 1.040 68 T CA 1.528 63.604 62.100 -0.041 0.000 1.147 68 T CB -0.544 68.232 68.868 -0.154 0.000 0.865 68 T HN 0.342 nan 8.240 nan 0.000 0.426 69 Y N 2.319 122.617 120.300 -0.004 0.000 2.097 69 Y HA -0.184 4.365 4.550 -0.002 0.000 0.282 69 Y C 2.718 178.545 175.900 -0.121 0.000 1.152 69 Y CA 1.668 59.763 58.100 -0.010 0.000 1.136 69 Y CB -0.322 38.164 38.460 0.043 0.000 0.975 69 Y HN -0.026 nan 8.280 nan 0.000 0.498 70 R N 0.398 120.843 120.500 -0.091 0.000 2.096 70 R HA -0.278 4.061 4.340 -0.002 0.000 0.240 70 R C 2.374 178.640 176.300 -0.058 0.000 1.139 70 R CA 2.263 58.352 56.100 -0.018 0.000 0.952 70 R CB -0.516 29.887 30.300 0.171 0.000 0.854 70 R HN 0.589 nan 8.270 nan 0.000 0.436 71 E N -0.060 120.093 120.200 -0.078 0.000 2.077 71 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 71 E C 2.012 178.556 176.600 -0.093 0.000 0.989 71 E CA 1.084 57.432 56.400 -0.086 0.000 0.800 71 E CB -0.072 29.565 29.700 -0.105 0.000 0.746 71 E HN 0.256 nan 8.360 nan 0.000 0.452 72 L N 1.277 122.431 121.223 -0.116 0.000 2.046 72 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 72 L C 2.210 179.011 176.870 -0.115 0.000 1.077 72 L CA 1.658 56.436 54.840 -0.104 0.000 0.747 72 L CB -0.413 41.606 42.059 -0.066 0.000 0.896 72 L HN 0.029 nan 8.230 nan 0.000 0.432 73 R N -0.729 119.626 120.500 -0.242 0.000 2.081 73 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 73 R C 2.217 178.562 176.300 0.074 0.000 1.131 73 R CA 1.448 57.459 56.100 -0.149 0.000 0.960 73 R CB -1.163 28.907 30.300 -0.385 0.000 0.856 73 R HN 0.334 nan 8.270 nan 0.000 0.436 74 L N 0.854 122.101 121.223 0.039 0.000 2.027 74 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 74 L C 2.305 179.166 176.870 -0.016 0.000 1.074 74 L CA 1.462 56.284 54.840 -0.029 0.000 0.745 74 L CB -0.461 41.583 42.059 -0.025 0.000 0.898 74 L HN 0.073 nan 8.230 nan 0.000 0.433 75 L N -1.141 120.076 121.223 -0.011 0.000 2.093 75 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 75 L C 2.451 179.362 176.870 0.068 0.000 1.085 75 L CA 1.087 55.930 54.840 0.005 0.000 0.755 75 L CB -0.565 41.474 42.059 -0.034 0.000 0.904 75 L HN 0.193 nan 8.230 nan 0.000 0.435 76 K N -0.942 119.518 120.400 0.101 0.000 2.147 76 K HA -0.212 4.107 4.320 -0.002 0.000 0.205 76 K C 2.036 178.739 176.600 0.172 0.000 1.049 76 K CA 1.265 57.663 56.287 0.185 0.000 0.936 76 K CB -0.155 32.463 32.500 0.198 0.000 0.722 76 K HN 0.284 nan 8.250 nan 0.000 0.446 77 H N 0.212 119.313 119.070 0.051 0.000 2.403 77 H HA 0.117 4.672 4.556 -0.002 0.000 0.298 77 H C 0.311 175.680 175.328 0.069 0.000 1.059 77 H CA 0.621 56.690 56.048 0.034 0.000 1.363 77 H CB 0.265 29.959 29.762 -0.114 0.000 1.410 77 H HN -0.066 nan 8.280 nan 0.000 0.528 78 M N 1.892 121.553 119.600 0.101 0.000 2.292 78 M HA 0.110 4.589 4.480 -0.002 0.000 0.342 78 M C -0.689 175.641 176.300 0.050 0.000 1.538 78 M CA 0.903 56.288 55.300 0.143 0.000 1.163 78 M CB 0.310 32.972 32.600 0.104 0.000 1.823 78 M HN 0.153 nan 8.290 nan 0.000 0.462 79 K N 3.334 123.745 120.400 0.018 0.000 2.701 79 K HA 0.364 4.683 4.320 -0.002 0.000 0.212 79 K C -1.041 175.400 176.600 -0.264 0.000 1.035 79 K CA -0.377 55.864 56.287 -0.078 0.000 1.048 79 K CB 1.237 33.718 32.500 -0.031 0.000 1.234 79 K HN 0.573 nan 8.250 nan 0.000 0.540 80 H N 0.968 119.764 119.070 -0.457 0.000 3.085 80 H HA 0.101 4.655 4.556 -0.002 0.000 0.356 80 H C -0.143 174.998 175.328 -0.310 0.000 1.178 80 H CA -0.320 55.388 56.048 -0.567 0.000 1.214 80 H CB 1.766 30.840 29.762 -1.148 0.000 1.881 80 H HN 0.432 nan 8.280 nan 0.000 0.538 81 E N 1.967 121.885 120.200 -0.470 0.000 2.204 81 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 81 E C 0.304 176.861 176.600 -0.072 0.000 0.990 81 E CA 1.363 57.626 56.400 -0.229 0.000 0.821 81 E CB 0.156 29.701 29.700 -0.259 0.000 0.750 81 E HN 0.498 nan 8.360 nan 0.000 0.477 82 N N -0.502 118.276 118.700 0.130 0.000 2.273 82 N HA 0.113 4.852 4.740 -0.002 0.000 0.231 82 N C -1.440 174.056 175.510 -0.023 0.000 1.134 82 N CA -0.217 52.853 53.050 0.034 0.000 0.856 82 N CB 1.348 39.842 38.487 0.011 0.000 1.068 82 N HN -0.160 nan 8.380 nan 0.000 0.510 83 V N 1.083 120.988 119.914 -0.015 0.000 2.686 83 V HA 0.283 4.401 4.120 -0.002 0.000 0.306 83 V C -0.170 175.901 176.094 -0.038 0.000 1.065 83 V CA -1.121 61.146 62.300 -0.055 0.000 0.894 83 V CB 2.214 33.982 31.823 -0.092 0.000 1.004 83 V HN 0.036 nan 8.190 nan 0.000 0.424 84 I N 3.616 124.163 120.570 -0.039 0.000 2.845 84 I HA 0.440 4.609 4.170 -0.002 0.000 0.296 84 I C 0.867 176.985 176.117 0.002 0.000 1.216 84 I CA 1.361 62.648 61.300 -0.023 0.000 1.438 84 I CB 0.497 38.456 38.000 -0.070 0.000 1.342 84 I HN 0.799 nan 8.210 nan 0.000 0.577 85 G N 6.377 115.202 108.800 0.042 0.000 2.685 85 G HA2 0.574 4.533 3.960 -0.002 0.000 0.298 85 G HA3 0.574 4.533 3.960 -0.002 0.000 0.298 85 G C -1.663 173.266 174.900 0.048 0.000 1.277 85 G CA -0.841 44.290 45.100 0.051 0.000 0.986 85 G HN 0.610 nan 8.290 nan 0.000 0.487 86 L N 0.817 122.087 121.223 0.079 0.000 2.262 86 L HA 0.448 4.787 4.340 -0.002 0.000 0.288 86 L C 0.975 177.935 176.870 0.151 0.000 1.035 86 L CA -0.444 54.433 54.840 0.062 0.000 0.820 86 L CB 1.015 43.108 42.059 0.057 0.000 1.204 86 L HN 0.530 nan 8.230 nan 0.000 0.424 87 L N 2.501 123.754 121.223 0.050 0.000 2.131 87 L HA 0.157 4.496 4.340 -0.002 0.000 0.206 87 L C 0.044 177.040 176.870 0.210 0.000 1.087 87 L CA 0.745 55.646 54.840 0.100 0.000 0.767 87 L CB -0.051 41.983 42.059 -0.042 0.000 0.917 87 L HN 0.655 nan 8.230 nan 0.000 0.441 88 D N -2.133 118.231 120.400 -0.060 0.000 2.663 88 D HA 0.397 5.036 4.640 -0.002 0.000 0.233 88 D C -1.658 174.349 176.300 -0.489 0.000 1.240 88 D CA -0.211 53.673 54.000 -0.192 0.000 0.774 88 D CB 2.550 43.479 40.800 0.216 0.000 1.443 88 D HN -0.279 nan 8.370 nan 0.000 0.441 89 V N 3.148 122.724 119.914 -0.563 0.000 2.808 89 V HA 0.895 5.013 4.120 -0.002 0.000 0.308 89 V C -1.674 174.415 176.094 -0.008 0.000 1.099 89 V CA -0.497 61.590 62.300 -0.355 0.000 0.920 89 V CB 1.237 32.797 31.823 -0.438 0.000 1.014 89 V HN 0.529 nan 8.190 nan 0.000 0.425 90 F N 2.675 122.671 119.950 0.078 0.000 2.662 90 F HA 0.916 5.442 4.527 -0.002 0.000 0.312 90 F C -0.719 175.280 175.800 0.331 0.000 1.113 90 F CA -0.657 57.463 58.000 0.199 0.000 0.951 90 F CB 1.816 40.950 39.000 0.224 0.000 1.344 90 F HN 0.563 nan 8.300 nan 0.000 0.462 91 T N 1.034 115.964 114.554 0.626 0.000 2.912 91 T HA 0.520 4.869 4.350 -0.002 0.000 0.299 91 T C -2.438 172.435 174.700 0.287 0.000 1.052 91 T CA -1.870 60.562 62.100 0.555 0.000 0.996 91 T CB 1.886 71.101 68.868 0.578 0.000 1.070 91 T HN 0.492 nan 8.240 nan 0.000 0.465 92 P HA 0.208 nan 4.420 nan 0.000 0.230 92 P C 0.098 177.221 177.300 -0.296 0.000 1.158 92 P CA 0.131 62.836 63.100 -0.659 0.000 0.769 92 P CB -0.099 31.380 31.700 -0.369 0.000 0.807 93 A N 0.415 123.248 122.820 0.022 0.000 2.477 93 A HA 0.122 4.440 4.320 -0.002 0.000 0.246 93 A C 1.218 178.847 177.584 0.075 0.000 1.078 93 A CA -0.107 51.983 52.037 0.087 0.000 0.770 93 A CB -0.026 19.125 19.000 0.252 0.000 1.011 93 A HN 0.015 nan 8.150 nan 0.000 0.494 94 R N 0.506 121.029 120.500 0.038 0.000 2.297 94 R HA 0.090 4.429 4.340 -0.002 0.000 0.197 94 R C 0.125 176.474 176.300 0.082 0.000 0.943 94 R CA 0.916 57.050 56.100 0.057 0.000 1.038 94 R CB 0.050 30.365 30.300 0.025 0.000 0.957 94 R HN 0.881 nan 8.270 nan 0.000 0.484 95 S N -1.832 113.894 115.700 0.042 0.000 2.596 95 S HA 0.123 4.592 4.470 -0.002 0.000 0.270 95 S C 0.277 174.667 174.600 -0.350 0.000 1.155 95 S CA -0.929 57.243 58.200 -0.047 0.000 0.827 95 S CB 1.096 64.269 63.200 -0.044 0.000 1.130 95 S HN -0.022 nan 8.310 nan 0.000 0.467 96 L N 1.334 122.174 121.223 -0.637 0.000 2.079 96 L HA 0.036 4.375 4.340 -0.002 0.000 0.210 96 L C 2.198 178.886 176.870 -0.304 0.000 1.081 96 L CA 2.236 56.598 54.840 -0.796 0.000 0.752 96 L CB -1.262 40.464 42.059 -0.554 0.000 0.896 96 L HN 0.864 nan 8.230 nan 0.000 0.433 97 E N 0.404 120.492 120.200 -0.187 0.000 2.097 97 E HA -0.253 4.096 4.350 -0.002 0.000 0.196 97 E C 1.871 178.428 176.600 -0.072 0.000 1.000 97 E CA 1.788 58.125 56.400 -0.105 0.000 0.804 97 E CB -0.295 29.362 29.700 -0.072 0.000 0.740 97 E HN 0.842 nan 8.360 nan 0.000 0.454 98 E N -0.448 119.721 120.200 -0.051 0.000 2.476 98 E HA -0.001 4.348 4.350 -0.002 0.000 0.196 98 E C -0.249 176.385 176.600 0.057 0.000 1.029 98 E CA -0.469 55.927 56.400 -0.007 0.000 0.896 98 E CB -0.149 29.550 29.700 -0.001 0.000 1.012 98 E HN 0.081 nan 8.360 nan 0.000 0.475 99 F N 2.389 122.244 119.950 -0.158 0.000 2.502 99 F HA 0.218 4.744 4.527 -0.002 0.000 0.371 99 F C 0.540 176.332 175.800 -0.013 0.000 1.083 99 F CA -0.307 57.633 58.000 -0.099 0.000 1.174 99 F CB 0.715 39.551 39.000 -0.273 0.000 1.096 99 F HN -0.073 nan 8.300 nan 0.000 0.545 100 N N 2.745 121.346 118.700 -0.166 0.000 2.028 100 N HA 0.022 4.761 4.740 -0.002 0.000 0.230 100 N C -1.159 174.256 175.510 -0.158 0.000 1.354 100 N CA 0.157 53.100 53.050 -0.178 0.000 0.855 100 N CB 0.641 39.087 38.487 -0.069 0.000 1.111 100 N HN 0.530 nan 8.380 nan 0.000 0.480 101 D N 0.231 120.574 120.400 -0.094 0.000 2.671 101 D HA 0.438 5.077 4.640 -0.002 0.000 0.232 101 D C -0.790 175.531 176.300 0.035 0.000 1.114 101 D CA -0.318 53.614 54.000 -0.114 0.000 0.858 101 D CB 3.364 44.119 40.800 -0.075 0.000 1.544 101 D HN -0.310 nan 8.370 nan 0.000 0.471 102 V N 2.097 121.907 119.914 -0.173 0.000 2.577 102 V HA 0.363 4.482 4.120 -0.002 0.000 0.303 102 V C -1.361 174.527 176.094 -0.344 0.000 1.042 102 V CA -0.706 61.565 62.300 -0.047 0.000 0.872 102 V CB 1.489 33.302 31.823 -0.017 0.000 0.998 102 V HN 0.415 nan 8.190 nan 0.000 0.423 103 Y N 4.657 124.705 120.300 -0.420 0.000 2.350 103 Y HA 0.704 5.252 4.550 -0.002 0.000 0.338 103 Y C -0.133 175.395 175.900 -0.620 0.000 0.961 103 Y CA -0.751 56.954 58.100 -0.658 0.000 1.100 103 Y CB 1.820 39.523 38.460 -1.263 0.000 1.179 103 Y HN 0.427 nan 8.280 nan 0.000 0.454 104 L N 4.206 125.269 121.223 -0.268 0.000 2.329 104 L HA 0.758 5.097 4.340 -0.002 0.000 0.279 104 L C -0.854 175.910 176.870 -0.177 0.000 1.014 104 L CA -1.122 53.580 54.840 -0.229 0.000 0.814 104 L CB 1.566 43.522 42.059 -0.171 0.000 1.257 104 L HN 0.297 nan 8.230 nan 0.000 0.424 105 V N 1.389 121.199 119.914 -0.174 0.000 2.495 105 V HA 0.693 4.812 4.120 -0.002 0.000 0.298 105 V C 0.162 176.200 176.094 -0.094 0.000 1.031 105 V CA -0.362 61.864 62.300 -0.125 0.000 0.871 105 V CB 1.888 33.640 31.823 -0.117 0.000 0.988 105 V HN 0.957 nan 8.190 nan 0.000 0.432 106 T N 0.191 114.701 114.554 -0.073 0.000 2.838 106 T HA 0.501 4.850 4.350 -0.002 0.000 0.292 106 T C -0.367 174.296 174.700 -0.062 0.000 1.113 106 T CA -0.817 61.241 62.100 -0.070 0.000 1.008 106 T CB 1.406 70.252 68.868 -0.036 0.000 1.259 106 T HN 0.565 nan 8.240 nan 0.000 0.520 107 H N 0.344 119.425 119.070 0.018 0.000 2.972 107 H HA 0.171 4.726 4.556 -0.002 0.000 0.343 107 H C -0.003 175.345 175.328 0.033 0.000 1.054 107 H CA -0.156 55.911 56.048 0.031 0.000 1.412 107 H CB 0.633 30.408 29.762 0.022 0.000 1.385 107 H HN 0.446 nan 8.280 nan 0.000 0.600 108 L N 4.099 125.429 121.223 0.178 0.000 2.360 108 L HA 0.057 4.396 4.340 -0.002 0.000 0.276 108 L C 0.131 177.086 176.870 0.141 0.000 1.121 108 L CA 0.145 55.069 54.840 0.139 0.000 0.845 108 L CB 0.300 42.435 42.059 0.128 0.000 1.143 108 L HN 0.487 nan 8.230 nan 0.000 0.452 109 M N 5.781 125.472 119.600 0.152 0.000 3.145 109 M HA 0.260 4.739 4.480 -0.002 0.000 0.254 109 M C 1.196 177.613 176.300 0.195 0.000 1.264 109 M CA -0.093 55.307 55.300 0.167 0.000 1.293 109 M CB 0.214 32.921 32.600 0.178 0.000 1.170 109 M HN 0.807 nan 8.290 nan 0.000 0.572 110 G N 1.320 110.192 108.800 0.120 0.000 2.650 110 G HA2 0.269 4.228 3.960 -0.002 0.000 0.214 110 G HA3 0.269 4.228 3.960 -0.002 0.000 0.214 110 G C 0.455 175.382 174.900 0.045 0.000 1.136 110 G CA 0.334 45.482 45.100 0.081 0.000 0.789 110 G HN 0.635 nan 8.290 nan 0.000 0.536 111 A N 0.470 123.318 122.820 0.047 0.000 2.414 111 A HA 0.642 4.961 4.320 -0.002 0.000 0.306 111 A C -1.070 176.527 177.584 0.023 0.000 1.054 111 A CA -0.597 51.449 52.037 0.015 0.000 0.724 111 A CB 1.712 20.717 19.000 0.008 0.000 1.267 111 A HN 0.202 nan 8.150 nan 0.000 0.418 112 D N 0.580 120.972 120.400 -0.014 0.000 2.525 112 D HA 0.406 5.044 4.640 -0.002 0.000 0.249 112 D C 0.559 176.844 176.300 -0.024 0.000 1.072 112 D CA -0.713 53.282 54.000 -0.007 0.000 1.067 112 D CB 0.569 41.336 40.800 -0.056 0.000 1.282 112 D HN 0.218 nan 8.370 nan 0.000 0.587 113 L N 0.319 121.524 121.223 -0.030 0.000 2.291 113 L HA 0.029 4.368 4.340 -0.002 0.000 0.214 113 L C 1.448 178.297 176.870 -0.035 0.000 1.120 113 L CA 1.347 56.163 54.840 -0.039 0.000 0.799 113 L CB -1.046 40.979 42.059 -0.056 0.000 0.925 113 L HN 0.374 nan 8.230 nan 0.000 0.446 114 N N 0.149 118.823 118.700 -0.043 0.000 2.084 114 N HA -0.238 4.501 4.740 -0.002 0.000 0.190 114 N C 1.726 177.227 175.510 -0.015 0.000 1.030 114 N CA 1.383 54.418 53.050 -0.025 0.000 0.849 114 N CB -0.476 37.989 38.487 -0.038 0.000 1.012 114 N HN 0.488 nan 8.380 nan 0.000 0.423 115 N N 1.251 119.935 118.700 -0.027 0.000 2.104 115 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 115 N C 1.556 177.059 175.510 -0.011 0.000 1.024 115 N CA 0.875 53.914 53.050 -0.019 0.000 0.853 115 N CB -0.024 38.447 38.487 -0.026 0.000 1.008 115 N HN 0.123 nan 8.380 nan 0.000 0.424 116 I N 1.228 121.789 120.570 -0.016 0.000 2.113 116 I HA -0.195 3.974 4.170 -0.002 0.000 0.238 116 I C 2.514 178.630 176.117 -0.001 0.000 1.070 116 I CA 0.788 62.079 61.300 -0.016 0.000 1.332 116 I CB -1.502 36.482 38.000 -0.027 0.000 1.044 116 I HN -0.029 nan 8.210 nan 0.000 0.402 117 V N 0.534 120.451 119.914 0.005 0.000 2.490 117 V HA -0.197 3.922 4.120 -0.002 0.000 0.250 117 V C 1.486 177.595 176.094 0.024 0.000 1.061 117 V CA 1.328 63.640 62.300 0.020 0.000 1.064 117 V CB -0.881 30.960 31.823 0.029 0.000 0.670 117 V HN 0.298 nan 8.190 nan 0.000 0.461 121 K N 2.883 123.317 120.400 0.056 0.000 2.284 121 K HA 0.356 4.675 4.320 -0.002 0.000 0.287 121 K C -1.248 175.435 176.600 0.139 0.000 1.081 121 K CA -0.090 56.244 56.287 0.078 0.000 0.910 121 K CB 0.139 32.679 32.500 0.067 0.000 1.088 121 K HN 0.568 nan 8.250 nan 0.000 0.478 122 L N 4.321 125.632 121.223 0.146 0.000 2.275 122 L HA 0.246 4.585 4.340 -0.002 0.000 0.288 122 L C 0.967 177.952 176.870 0.191 0.000 1.046 122 L CA -0.719 54.271 54.840 0.250 0.000 0.805 122 L CB 1.560 43.725 42.059 0.177 0.000 1.193 122 L HN 0.722 nan 8.230 nan 0.000 0.426 123 T N -2.563 112.088 114.554 0.161 0.000 2.847 123 T HA 0.092 4.441 4.350 -0.002 0.000 0.279 123 T C 0.743 175.460 174.700 0.029 0.000 0.984 123 T CA -0.586 61.504 62.100 -0.017 0.000 0.988 123 T CB 1.532 70.269 68.868 -0.218 0.000 1.040 123 T HN 0.615 nan 8.240 nan 0.000 0.528 124 D N -0.100 120.318 120.400 0.031 0.000 2.149 124 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 124 D C 1.625 177.973 176.300 0.079 0.000 0.990 124 D CA 1.623 55.678 54.000 0.092 0.000 0.839 124 D CB -0.376 40.483 40.800 0.098 0.000 0.948 124 D HN 0.784 nan 8.370 nan 0.000 0.460 125 D N -1.555 118.846 120.400 0.001 0.000 2.144 125 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 125 D C 1.782 178.172 176.300 0.150 0.000 0.984 125 D CA 1.306 55.330 54.000 0.040 0.000 0.834 125 D CB -0.139 40.640 40.800 -0.035 0.000 0.955 125 D HN 0.469 nan 8.370 nan 0.000 0.465 126 H N -1.025 118.121 119.070 0.126 0.000 2.319 126 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 126 H C 2.269 177.684 175.328 0.144 0.000 1.092 126 H CA 1.197 57.331 56.048 0.142 0.000 1.302 126 H CB 0.083 29.908 29.762 0.106 0.000 1.373 126 H HN 0.022 nan 8.280 nan 0.000 0.497 127 V N 1.156 121.230 119.914 0.266 0.000 2.282 127 V HA -0.327 3.792 4.120 -0.002 0.000 0.249 127 V C 2.234 178.490 176.094 0.269 0.000 1.057 127 V CA 1.979 64.421 62.300 0.236 0.000 1.032 127 V CB -0.647 31.318 31.823 0.237 0.000 0.645 127 V HN 0.477 nan 8.190 nan 0.000 0.447 128 Q N -1.108 118.812 119.800 0.200 0.000 2.045 128 Q HA -0.252 4.087 4.340 -0.002 0.000 0.206 128 Q C 2.196 178.317 176.000 0.202 0.000 0.991 128 Q CA 2.297 58.190 55.803 0.151 0.000 0.851 128 Q CB -0.355 28.386 28.738 0.005 0.000 0.911 128 Q HN 0.635 nan 8.270 nan 0.000 0.418 129 F N 0.989 120.820 119.950 -0.199 0.000 2.134 129 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 129 F C 1.763 177.465 175.800 -0.164 0.000 1.097 129 F CA 1.189 58.881 58.000 -0.513 0.000 1.264 129 F CB -0.259 38.478 39.000 -0.437 0.000 1.001 129 F HN -0.027 nan 8.300 nan 0.000 0.479 130 L N -0.408 120.754 121.223 -0.103 0.000 2.005 130 L HA -0.240 4.098 4.340 -0.002 0.000 0.207 130 L C 2.464 179.255 176.870 -0.132 0.000 1.072 130 L CA 0.807 55.541 54.840 -0.178 0.000 0.744 130 L CB -0.687 41.346 42.059 -0.043 0.000 0.895 130 L HN 0.085 nan 8.230 nan 0.000 0.433 131 I N -0.964 119.623 120.570 0.029 0.000 2.252 131 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 131 I C 2.512 178.540 176.117 -0.148 0.000 1.102 131 I CA 1.518 62.850 61.300 0.055 0.000 1.385 131 I CB -1.284 36.896 38.000 0.301 0.000 1.064 131 I HN 0.264 nan 8.210 nan 0.000 0.414 132 Y N 2.300 122.389 120.300 -0.351 0.000 2.114 132 Y HA -0.315 4.234 4.550 -0.002 0.000 0.282 132 Y C 2.739 178.380 175.900 -0.432 0.000 1.165 132 Y CA 2.068 59.758 58.100 -0.684 0.000 1.148 132 Y CB -0.409 37.776 38.460 -0.458 0.000 0.972 132 Y HN 0.255 nan 8.280 nan 0.000 0.504 133 Q N -0.276 119.269 119.800 -0.426 0.000 2.119 133 Q HA -0.147 4.192 4.340 -0.002 0.000 0.201 133 Q C 2.350 178.130 176.000 -0.368 0.000 0.972 133 Q CA 1.919 57.462 55.803 -0.435 0.000 0.847 133 Q CB -0.172 28.298 28.738 -0.446 0.000 0.903 133 Q HN 0.570 nan 8.270 nan 0.000 0.433 134 I N 0.523 120.906 120.570 -0.311 0.000 2.179 134 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 134 I C 2.103 178.049 176.117 -0.286 0.000 1.088 134 I CA 1.124 62.272 61.300 -0.254 0.000 1.357 134 I CB -0.192 37.693 38.000 -0.190 0.000 1.051 134 I HN 0.189 nan 8.210 nan 0.000 0.409 135 L N 0.106 121.128 121.223 -0.336 0.000 2.093 135 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 135 L C 2.751 179.405 176.870 -0.360 0.000 1.085 135 L CA 1.158 55.801 54.840 -0.328 0.000 0.755 135 L CB -0.533 41.308 42.059 -0.362 0.000 0.904 135 L HN 0.221 nan 8.230 nan 0.000 0.435 136 R N 0.296 120.507 120.500 -0.482 0.000 2.073 136 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 136 R C 2.286 178.415 176.300 -0.286 0.000 1.134 136 R CA 1.548 57.426 56.100 -0.371 0.000 0.952 136 R CB -0.521 29.495 30.300 -0.472 0.000 0.850 136 R HN 0.347 nan 8.270 nan 0.000 0.433 137 G N 1.020 109.624 108.800 -0.327 0.000 2.440 137 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 137 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 137 G C 1.474 176.164 174.900 -0.350 0.000 1.154 137 G CA 0.663 45.490 45.100 -0.456 0.000 0.767 137 G HN 0.244 nan 8.290 nan 0.000 0.552 138 L N 0.178 121.209 121.223 -0.320 0.000 2.093 138 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 138 L C 2.847 179.488 176.870 -0.382 0.000 1.085 138 L CA 1.468 56.054 54.840 -0.423 0.000 0.755 138 L CB -0.326 41.448 42.059 -0.475 0.000 0.904 138 L HN 0.271 nan 8.230 nan 0.000 0.435 139 K N -0.196 120.071 120.400 -0.222 0.000 2.074 139 K HA -0.290 4.029 4.320 -0.002 0.000 0.209 139 K C 2.263 178.845 176.600 -0.031 0.000 1.048 139 K CA 1.973 58.212 56.287 -0.080 0.000 0.926 139 K CB -0.322 32.157 32.500 -0.035 0.000 0.713 139 K HN 0.215 nan 8.250 nan 0.000 0.444 140 Y N 1.053 121.219 120.300 -0.223 0.000 2.163 140 Y HA -0.160 4.389 4.550 -0.002 0.000 0.288 140 Y C 1.920 177.754 175.900 -0.109 0.000 1.136 140 Y CA 1.697 59.687 58.100 -0.184 0.000 1.147 140 Y CB -0.161 38.038 38.460 -0.435 0.000 0.987 140 Y HN -0.004 nan 8.280 nan 0.000 0.509 141 I N -0.189 120.370 120.570 -0.018 0.000 2.179 141 I HA -0.374 3.795 4.170 -0.002 0.000 0.242 141 I C 2.332 178.470 176.117 0.035 0.000 1.088 141 I CA 1.928 63.216 61.300 -0.020 0.000 1.357 141 I CB -0.606 37.403 38.000 0.016 0.000 1.051 141 I HN 0.335 nan 8.210 nan 0.000 0.409 142 H N -0.336 118.711 119.070 -0.037 0.000 2.422 142 H HA -0.162 4.393 4.556 -0.002 0.000 0.298 142 H C 2.499 177.808 175.328 -0.031 0.000 1.098 142 H CA 1.226 57.265 56.048 -0.014 0.000 1.315 142 H CB -0.037 29.730 29.762 0.008 0.000 1.382 142 H HN 0.409 nan 8.280 nan 0.000 0.523 143 S N 0.633 116.362 115.700 0.048 0.000 2.442 143 S HA -0.086 4.383 4.470 -0.002 0.000 0.236 143 S C 2.002 176.586 174.600 -0.027 0.000 1.007 143 S CA 0.760 58.955 58.200 -0.008 0.000 0.965 143 S CB -0.008 63.162 63.200 -0.050 0.000 0.773 143 S HN 0.421 nan 8.310 nan 0.000 0.504 144 A N 0.681 123.469 122.820 -0.054 0.000 2.345 144 A HA 0.306 4.625 4.320 -0.002 0.000 0.225 144 A C 0.430 178.062 177.584 0.080 0.000 1.243 144 A CA 0.201 52.236 52.037 -0.002 0.000 0.875 144 A CB -0.246 18.704 19.000 -0.084 0.000 0.929 144 A HN 0.372 nan 8.150 nan 0.000 0.502 145 D N -0.660 119.778 120.400 0.063 0.000 2.772 145 D HA -0.151 4.488 4.640 -0.002 0.000 0.233 145 D C -0.399 175.957 176.300 0.094 0.000 1.143 145 D CA 0.996 55.035 54.000 0.064 0.000 0.700 145 D CB -1.271 39.559 40.800 0.049 0.000 1.076 145 D HN 0.547 nan 8.370 nan 0.000 0.430 146 I N 0.850 121.483 120.570 0.104 0.000 2.359 146 I HA 0.341 4.510 4.170 -0.002 0.000 0.294 146 I C 0.838 177.053 176.117 0.162 0.000 0.987 146 I CA -0.647 60.718 61.300 0.109 0.000 1.225 146 I CB 1.380 39.402 38.000 0.038 0.000 1.366 146 I HN -0.125 nan 8.210 nan 0.000 0.466 147 I N 5.155 125.806 120.570 0.136 0.000 2.404 147 I HA 0.206 4.375 4.170 -0.002 0.000 0.293 147 I C 1.086 177.304 176.117 0.169 0.000 0.992 147 I CA -0.609 60.798 61.300 0.178 0.000 1.149 147 I CB 1.642 39.732 38.000 0.151 0.000 1.315 147 I HN 0.677 nan 8.210 nan 0.000 0.446 148 H N 6.677 125.823 119.070 0.126 0.000 2.307 148 H HA 0.003 4.558 4.556 -0.002 0.000 0.303 148 H C 1.053 176.399 175.328 0.030 0.000 1.073 148 H CA 1.965 58.049 56.048 0.059 0.000 1.338 148 H CB 0.460 30.244 29.762 0.038 0.000 1.389 148 H HN 0.639 nan 8.280 nan 0.000 0.503 149 R N -0.995 119.640 120.500 0.225 0.000 3.862 149 R HA -0.189 4.150 4.340 -0.002 0.000 0.470 149 R C -0.249 176.101 176.300 0.084 0.000 0.879 149 R CA 1.388 57.522 56.100 0.055 0.000 1.508 149 R CB -1.467 28.791 30.300 -0.069 0.000 2.170 149 R HN 0.303 nan 8.270 nan 0.000 0.496 150 D N 0.349 120.950 120.400 0.335 0.000 2.908 150 D HA 0.274 4.913 4.640 -0.002 0.000 0.361 150 D C -0.659 175.722 176.300 0.135 0.000 1.416 150 D CA -0.197 53.932 54.000 0.215 0.000 0.796 150 D CB 0.378 41.317 40.800 0.232 0.000 1.185 150 D HN 0.100 nan 8.370 nan 0.000 0.451 151 L N 1.750 122.920 121.223 -0.089 0.000 2.410 151 L HA 0.290 4.629 4.340 -0.002 0.000 0.273 151 L C 0.426 177.180 176.870 -0.194 0.000 1.144 151 L CA 0.414 55.070 54.840 -0.307 0.000 0.863 151 L CB 0.388 42.278 42.059 -0.281 0.000 1.140 151 L HN 0.085 nan 8.230 nan 0.000 0.463 152 K N 2.084 122.306 120.400 -0.298 0.000 2.607 152 K HA 0.415 4.734 4.320 -0.002 0.000 0.287 152 K C -2.726 173.610 176.600 -0.441 0.000 0.996 152 K CA -1.536 54.395 56.287 -0.594 0.000 0.876 152 K CB 1.039 33.242 32.500 -0.496 0.000 1.496 152 K HN -0.100 nan 8.250 nan 0.000 0.415 153 P HA -0.278 nan 4.420 nan 0.000 0.217 153 P C 1.146 178.365 177.300 -0.136 0.000 1.151 153 P CA 2.046 64.997 63.100 -0.249 0.000 0.849 153 P CB 0.036 31.622 31.700 -0.191 0.000 0.787 154 S N -2.143 113.479 115.700 -0.130 0.000 2.507 154 S HA -0.053 4.415 4.470 -0.002 0.000 0.235 154 S C 1.500 176.150 174.600 0.083 0.000 0.988 154 S CA 0.817 58.965 58.200 -0.086 0.000 0.944 154 S CB -0.955 62.173 63.200 -0.119 0.000 0.762 154 S HN 0.077 nan 8.310 nan 0.000 0.526 155 N N 1.020 119.788 118.700 0.112 0.000 2.268 155 N HA 0.348 5.087 4.740 -0.002 0.000 0.204 155 N C -0.820 174.763 175.510 0.122 0.000 1.124 155 N CA 0.131 53.324 53.050 0.239 0.000 0.838 155 N CB 0.291 38.863 38.487 0.141 0.000 0.994 155 N HN 0.472 nan 8.380 nan 0.000 0.489 156 L N 0.722 121.995 121.223 0.084 0.000 2.342 156 L HA 0.598 4.937 4.340 -0.002 0.000 0.276 156 L C -0.190 176.717 176.870 0.062 0.000 0.997 156 L CA -0.856 53.990 54.840 0.011 0.000 0.838 156 L CB 1.775 43.791 42.059 -0.072 0.000 1.224 156 L HN -0.145 nan 8.230 nan 0.000 0.416 157 A N 3.910 126.770 122.820 0.066 0.000 2.301 157 A HA 0.809 5.128 4.320 -0.002 0.000 0.312 157 A C -0.478 177.111 177.584 0.008 0.000 1.182 157 A CA -0.429 51.658 52.037 0.084 0.000 0.826 157 A CB 1.129 20.191 19.000 0.104 0.000 1.134 157 A HN 0.425 nan 8.150 nan 0.000 0.501 158 V N 4.058 123.975 119.914 0.007 0.000 2.525 158 V HA 0.280 4.399 4.120 -0.002 0.000 0.299 158 V C -0.246 175.845 176.094 -0.005 0.000 1.034 158 V CA -1.010 61.279 62.300 -0.020 0.000 0.863 158 V CB 1.506 33.308 31.823 -0.034 0.000 0.999 158 V HN 1.104 nan 8.190 nan 0.000 0.423 159 N N 3.448 122.145 118.700 -0.005 0.000 2.366 159 N HA 0.218 4.957 4.740 -0.002 0.000 0.277 159 N C 0.770 176.287 175.510 0.011 0.000 1.275 159 N CA -0.448 52.606 53.050 0.006 0.000 0.964 159 N CB 0.527 39.016 38.487 0.003 0.000 1.167 159 N HN 0.520 nan 8.380 nan 0.000 0.568 160 E N -0.870 119.338 120.200 0.015 0.000 2.204 160 E HA -0.080 4.268 4.350 -0.002 0.000 0.195 160 E C -0.357 176.256 176.600 0.022 0.000 0.990 160 E CA 0.973 57.381 56.400 0.014 0.000 0.821 160 E CB -0.196 29.513 29.700 0.015 0.000 0.750 160 E HN 0.601 nan 8.360 nan 0.000 0.477 164 L N 2.199 123.318 121.223 -0.173 0.000 2.346 164 L HA 0.612 4.950 4.340 -0.002 0.000 0.276 164 L C -1.371 175.422 176.870 -0.127 0.000 1.006 164 L CA -0.376 54.371 54.840 -0.154 0.000 0.817 164 L CB 1.035 42.964 42.059 -0.216 0.000 1.272 164 L HN 0.414 nan 8.230 nan 0.000 0.421 165 K N 5.389 125.733 120.400 -0.093 0.000 2.371 165 K HA 0.533 4.852 4.320 -0.002 0.000 0.251 165 K C -1.215 175.337 176.600 -0.080 0.000 0.934 165 K CA -0.678 55.559 56.287 -0.083 0.000 0.798 165 K CB 2.478 34.938 32.500 -0.068 0.000 1.204 165 K HN 0.515 nan 8.250 nan 0.000 0.427 166 I N 5.257 125.776 120.570 -0.085 0.000 2.371 166 I HA 0.224 4.392 4.170 -0.002 0.000 0.290 166 I C 0.130 176.221 176.117 -0.043 0.000 1.028 166 I CA -0.336 60.921 61.300 -0.072 0.000 1.345 166 I CB 0.233 38.186 38.000 -0.079 0.000 1.407 166 I HN 0.451 nan 8.210 nan 0.000 0.501 167 L N 3.426 124.624 121.223 -0.041 0.000 2.205 167 L HA 0.815 5.154 4.340 -0.002 0.000 0.242 167 L C -1.250 175.636 176.870 0.027 0.000 1.115 167 L CA -0.866 53.916 54.840 -0.097 0.000 0.987 167 L CB 1.779 43.635 42.059 -0.339 0.000 1.568 167 L HN 0.260 nan 8.230 nan 0.000 0.450 168 D N -0.875 119.451 120.400 -0.125 0.000 2.479 168 D HA 0.346 4.985 4.640 -0.002 0.000 0.246 168 D C -0.520 175.711 176.300 -0.115 0.000 1.336 168 D CA -0.304 53.669 54.000 -0.045 0.000 0.967 168 D CB 1.394 42.126 40.800 -0.114 0.000 1.275 168 D HN 0.523 nan 8.370 nan 0.000 0.577 169 F N 1.230 121.179 119.950 -0.003 0.000 2.780 169 F HA 0.225 4.751 4.527 -0.002 0.000 0.299 169 F C 2.024 177.799 175.800 -0.041 0.000 1.146 169 F CA 0.007 57.996 58.000 -0.019 0.000 1.428 169 F CB 0.347 39.340 39.000 -0.012 0.000 1.115 169 F HN 0.380 nan 8.300 nan 0.000 0.583 170 G N 1.127 109.987 108.800 0.100 0.000 2.225 170 G HA2 0.157 4.116 3.960 -0.002 0.000 0.245 170 G HA3 0.157 4.116 3.960 -0.002 0.000 0.245 170 G C 0.512 175.386 174.900 -0.043 0.000 1.249 170 G CA -0.201 44.889 45.100 -0.017 0.000 0.919 170 G HN 0.388 nan 8.290 nan 0.000 0.486 171 L N 1.546 122.758 121.223 -0.019 0.000 2.857 171 L HA 0.465 4.804 4.340 -0.002 0.000 0.249 171 L C 1.101 177.995 176.870 0.040 0.000 1.172 171 L CA 0.116 54.965 54.840 0.016 0.000 0.980 171 L CB -0.216 41.870 42.059 0.045 0.000 1.299 171 L HN 0.677 nan 8.230 nan 0.000 0.535 172 A N 0.025 122.824 122.820 -0.036 0.000 2.533 172 A HA 0.663 4.982 4.320 -0.002 0.000 0.293 172 A C -1.015 176.475 177.584 -0.156 0.000 1.228 172 A CA -0.681 51.358 52.037 0.004 0.000 0.689 172 A CB 1.287 20.287 19.000 0.001 0.000 1.303 172 A HN 0.115 nan 8.150 nan 0.000 0.444 173 R N 0.424 120.871 120.500 -0.089 0.000 2.410 173 R HA 0.347 4.685 4.340 -0.002 0.000 0.288 173 R C -0.883 175.313 176.300 -0.173 0.000 1.051 173 R CA -0.443 55.564 56.100 -0.155 0.000 1.021 173 R CB 0.293 30.581 30.300 -0.020 0.000 1.032 173 R HN 0.768 nan 8.270 nan 0.000 0.481 174 H N 3.622 122.661 119.070 -0.051 0.000 3.291 174 H HA 0.038 4.593 4.556 -0.002 0.000 0.256 174 H C 0.129 175.443 175.328 -0.024 0.000 1.315 174 H CA 0.339 56.364 56.048 -0.039 0.000 1.521 174 H CB -0.237 29.495 29.762 -0.050 0.000 1.621 174 H HN 0.646 nan 8.280 nan 0.000 0.498 175 T N -0.967 113.638 114.554 0.086 0.000 2.862 175 T HA 0.082 4.430 4.350 -0.002 0.000 0.276 175 T C 1.208 175.943 174.700 0.058 0.000 0.974 175 T CA -0.908 61.225 62.100 0.057 0.000 0.966 175 T CB 1.463 70.353 68.868 0.036 0.000 1.072 175 T HN 0.196 nan 8.240 nan 0.000 0.538 176 D N 0.219 120.644 120.400 0.041 0.000 2.097 176 D HA -0.100 4.539 4.640 -0.002 0.000 0.195 176 D C 1.695 178.024 176.300 0.048 0.000 0.989 176 D CA 1.583 55.607 54.000 0.041 0.000 0.827 176 D CB -0.545 40.264 40.800 0.016 0.000 0.966 176 D HN 0.823 nan 8.370 nan 0.000 0.456 177 D N 0.606 121.027 120.400 0.034 0.000 2.158 177 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 177 D C 1.831 178.149 176.300 0.030 0.000 0.995 177 D CA 1.056 55.075 54.000 0.030 0.000 0.846 177 D CB 0.035 40.848 40.800 0.021 0.000 0.941 177 D HN 0.171 nan 8.370 nan 0.000 0.456 178 E N -1.056 119.164 120.200 0.033 0.000 2.153 178 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 178 E C 1.303 177.907 176.600 0.006 0.000 0.988 178 E CA 0.681 57.098 56.400 0.028 0.000 0.811 178 E CB 0.074 29.812 29.700 0.064 0.000 0.746 178 E HN 0.355 nan 8.360 nan 0.000 0.466 179 M N 0.700 120.312 119.600 0.020 0.000 2.494 179 M HA 0.077 4.556 4.480 -0.002 0.000 0.232 179 M C 0.205 176.513 176.300 0.013 0.000 1.137 179 M CA 0.421 55.706 55.300 -0.026 0.000 1.012 179 M CB 0.315 32.914 32.600 -0.002 0.000 1.567 179 M HN -0.203 nan 8.290 nan 0.000 0.486 180 T N 1.196 115.784 114.554 0.057 0.000 2.817 180 T HA 0.555 4.904 4.350 -0.002 0.000 0.293 180 T C 0.884 175.620 174.700 0.060 0.000 0.964 180 T CA 0.557 62.718 62.100 0.102 0.000 1.085 180 T CB 1.410 70.326 68.868 0.081 0.000 0.921 180 T HN 0.661 nan 8.240 nan 0.000 0.502 181 G N 2.299 111.160 108.800 0.102 0.000 2.499 181 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.232 181 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.232 181 G C -0.671 174.336 174.900 0.178 0.000 1.251 181 G CA -0.456 44.726 45.100 0.136 0.000 0.917 181 G HN 0.758 nan 8.290 nan 0.000 0.580 182 Y N 1.857 122.218 120.300 0.101 0.000 2.724 182 Y HA 0.496 5.045 4.550 -0.002 0.000 0.332 182 Y C 0.724 176.658 175.900 0.057 0.000 1.276 182 Y CA -0.073 58.170 58.100 0.239 0.000 1.597 182 Y CB -0.073 38.534 38.460 0.246 0.000 1.584 182 Y HN 1.086 nan 8.280 nan 0.000 0.478 183 V N 1.179 120.759 119.914 -0.556 0.000 2.686 183 V HA 0.714 4.833 4.120 -0.002 0.000 0.306 183 V C 0.568 175.588 176.094 -1.790 0.000 1.065 183 V CA -0.394 61.360 62.300 -0.911 0.000 0.894 183 V CB 1.048 32.619 31.823 -0.420 0.000 1.004 183 V HN 0.492 nan 8.190 nan 0.000 0.424 184 A N 2.731 124.539 122.820 -1.687 0.000 2.125 184 A HA -0.063 4.255 4.320 -0.002 0.000 0.219 184 A C 2.077 179.388 177.584 -0.455 0.000 1.156 184 A CA 2.248 53.595 52.037 -1.151 0.000 0.671 184 A CB -0.852 17.899 19.000 -0.414 0.000 0.794 184 A HN 1.596 nan 8.150 nan 0.000 0.459 185 T N -3.120 111.186 114.554 -0.413 0.000 2.977 185 T HA -0.110 4.239 4.350 -0.002 0.000 0.271 185 T C 1.721 176.304 174.700 -0.196 0.000 1.105 185 T CA 1.478 63.463 62.100 -0.191 0.000 1.116 185 T CB -0.153 68.641 68.868 -0.124 0.000 0.878 185 T HN 0.538 nan 8.240 nan 0.000 0.509 186 R N -1.592 118.724 120.500 -0.306 0.000 2.369 186 R HA 0.177 4.516 4.340 -0.002 0.000 0.210 186 R C 1.401 177.673 176.300 -0.046 0.000 0.881 186 R CA -0.186 55.785 56.100 -0.215 0.000 1.031 186 R CB 0.199 30.317 30.300 -0.304 0.000 1.184 186 R HN 0.357 nan 8.270 nan 0.000 0.581 187 W N 0.203 121.412 121.300 -0.152 0.000 2.421 187 W HA -0.113 4.546 4.660 -0.002 0.000 0.270 187 W C 0.734 177.034 176.519 -0.365 0.000 1.233 187 W CA 0.677 57.838 57.345 -0.306 0.000 1.226 187 W CB -0.567 28.579 29.460 -0.525 0.000 1.121 187 W HN 0.169 nan 8.180 nan 0.000 0.579 188 Y N -0.573 119.885 120.300 0.264 0.000 2.458 188 Y HA 0.229 4.778 4.550 -0.002 0.000 0.256 188 Y C 1.281 177.330 175.900 0.249 0.000 1.159 188 Y CA -0.273 57.968 58.100 0.236 0.000 1.261 188 Y CB -0.271 38.266 38.460 0.128 0.000 1.119 188 Y HN -0.399 nan 8.280 nan 0.000 0.524 189 R N 1.440 122.075 120.500 0.225 0.000 2.390 189 R HA 0.484 4.823 4.340 -0.002 0.000 0.291 189 R C 0.236 176.505 176.300 -0.052 0.000 1.070 189 R CA -0.278 55.855 56.100 0.055 0.000 1.014 189 R CB 0.857 31.096 30.300 -0.103 0.000 1.007 189 R HN 0.140 nan 8.270 nan 0.000 0.466 190 A N 5.306 128.013 122.820 -0.188 0.000 2.498 190 A HA 0.138 4.457 4.320 -0.002 0.000 0.239 190 A C -1.190 175.948 177.584 -0.744 0.000 1.068 190 A CA -1.120 50.510 52.037 -0.678 0.000 0.766 190 A CB 0.049 18.831 19.000 -0.362 0.000 1.003 190 A HN 0.521 nan 8.150 nan 0.000 0.497 191 P HA -0.238 nan 4.420 nan 0.000 0.217 191 P C 1.068 177.672 177.300 -1.161 0.000 1.148 191 P CA 1.688 64.173 63.100 -1.025 0.000 0.828 191 P CB 0.055 31.069 31.700 -1.144 0.000 0.783 192 E N 0.729 120.410 120.200 -0.866 0.000 2.204 192 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 192 E C 1.986 178.382 176.600 -0.340 0.000 0.989 192 E CA 1.074 57.160 56.400 -0.524 0.000 0.824 192 E CB -1.018 28.680 29.700 -0.003 0.000 0.756 192 E HN 0.349 nan 8.360 nan 0.000 0.477 193 I N 0.073 120.424 120.570 -0.364 0.000 2.494 193 I HA -0.035 4.134 4.170 -0.002 0.000 0.250 193 I C 2.958 178.914 176.117 -0.269 0.000 1.112 193 I CA 0.500 61.624 61.300 -0.293 0.000 1.438 193 I CB -0.422 37.329 38.000 -0.414 0.000 1.111 193 I HN -0.046 nan 8.210 nan 0.000 0.431 194 M N 1.203 120.601 119.600 -0.335 0.000 2.108 194 M HA -0.201 4.277 4.480 -0.002 0.000 0.257 194 M C 1.564 177.776 176.300 -0.146 0.000 1.071 194 M CA 2.090 57.246 55.300 -0.240 0.000 1.093 194 M CB 0.094 32.512 32.600 -0.303 0.000 1.345 194 M HN 0.252 nan 8.290 nan 0.000 0.403 195 L N -1.195 119.834 121.223 -0.323 0.000 2.959 195 L HA 0.222 4.560 4.340 -0.002 0.000 0.259 195 L C 0.447 177.263 176.870 -0.089 0.000 1.185 195 L CA -0.226 54.480 54.840 -0.223 0.000 0.998 195 L CB -0.265 41.589 42.059 -0.342 0.000 1.337 195 L HN 0.415 nan 8.230 nan 0.000 0.555 196 N N -0.007 118.639 118.700 -0.091 0.000 2.705 196 N HA -0.241 4.498 4.740 -0.002 0.000 0.255 196 N C 0.650 176.278 175.510 0.197 0.000 1.008 196 N CA -0.064 53.015 53.050 0.049 0.000 0.742 196 N CB -0.225 38.294 38.487 0.053 0.000 0.906 196 N HN 0.390 nan 8.380 nan 0.000 0.541 197 W N 0.183 121.493 121.300 0.018 0.000 2.418 197 W HA 0.125 4.783 4.660 -0.002 0.000 0.292 197 W C 1.389 177.927 176.519 0.032 0.000 1.213 197 W CA 1.142 58.497 57.345 0.017 0.000 1.283 197 W CB -0.277 29.181 29.460 -0.003 0.000 1.119 197 W HN 0.428 nan 8.180 nan 0.000 0.542 198 M N -2.703 117.070 119.600 0.289 0.000 3.012 198 M HA 0.252 4.731 4.480 -0.002 0.000 0.272 198 M C -0.473 175.944 176.300 0.194 0.000 1.187 198 M CA -0.926 54.498 55.300 0.206 0.000 0.813 198 M CB 1.997 34.715 32.600 0.196 0.000 1.626 198 M HN -0.215 nan 8.290 nan 0.000 0.507 199 H N 2.375 121.472 119.070 0.045 0.000 3.107 199 H HA 0.185 4.739 4.556 -0.002 0.000 0.301 199 H C -1.650 173.662 175.328 -0.025 0.000 0.981 199 H CA 0.933 56.952 56.048 -0.048 0.000 1.443 199 H CB 0.102 29.815 29.762 -0.083 0.000 1.479 199 H HN 0.618 nan 8.280 nan 0.000 0.564 200 Y N 4.109 124.296 120.300 -0.188 0.000 2.480 200 Y HA 0.389 4.938 4.550 -0.002 0.000 0.323 200 Y C -0.415 175.424 175.900 -0.102 0.000 1.267 200 Y CA -0.998 57.053 58.100 -0.080 0.000 1.336 200 Y CB 0.711 39.112 38.460 -0.098 0.000 1.361 200 Y HN 0.707 nan 8.280 nan 0.000 0.518 201 N N -1.880 116.967 118.700 0.244 0.000 3.522 201 N HA 0.111 4.849 4.740 -0.002 0.000 0.328 201 N C 0.204 175.801 175.510 0.145 0.000 1.623 201 N CA -0.382 52.751 53.050 0.139 0.000 0.812 201 N CB 0.105 38.647 38.487 0.092 0.000 2.008 201 N HN 0.740 nan 8.380 nan 0.000 0.601 202 Q N -0.832 118.954 119.800 -0.023 0.000 2.291 202 Q HA -0.149 4.190 4.340 -0.002 0.000 0.206 202 Q C 0.764 176.691 176.000 -0.121 0.000 0.976 202 Q CA 2.168 57.828 55.803 -0.240 0.000 0.875 202 Q CB -0.822 27.506 28.738 -0.684 0.000 0.927 202 Q HN 0.797 nan 8.270 nan 0.000 0.450 203 T N -0.934 113.627 114.554 0.012 0.000 2.977 203 T HA -0.111 4.237 4.350 -0.002 0.000 0.271 203 T C 1.914 176.707 174.700 0.154 0.000 1.105 203 T CA 1.151 63.314 62.100 0.106 0.000 1.116 203 T CB -0.767 68.171 68.868 0.117 0.000 0.878 203 T HN 0.370 nan 8.240 nan 0.000 0.509 204 V N 0.358 120.344 119.914 0.121 0.000 2.469 204 V HA -0.175 3.943 4.120 -0.002 0.000 0.251 204 V C 2.142 178.337 176.094 0.168 0.000 1.064 204 V CA 2.094 64.450 62.300 0.094 0.000 1.066 204 V CB -0.875 30.914 31.823 -0.057 0.000 0.667 204 V HN 0.284 nan 8.190 nan 0.000 0.461 205 D N 0.493 121.008 120.400 0.192 0.000 2.178 205 D HA -0.037 4.602 4.640 -0.002 0.000 0.202 205 D C 2.199 178.613 176.300 0.190 0.000 0.974 205 D CA 1.281 55.404 54.000 0.205 0.000 0.841 205 D CB -0.094 40.885 40.800 0.298 0.000 0.953 205 D HN 0.425 nan 8.370 nan 0.000 0.478 206 I N 0.423 121.126 120.570 0.223 0.000 2.286 206 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 206 I C 2.362 178.591 176.117 0.187 0.000 1.115 206 I CA 0.661 62.068 61.300 0.179 0.000 1.392 206 I CB -1.004 37.104 38.000 0.181 0.000 1.065 206 I HN 0.278 nan 8.210 nan 0.000 0.418 207 W N 2.147 123.502 121.300 0.091 0.000 2.335 207 W HA -0.244 4.415 4.660 -0.002 0.000 0.311 207 W C 2.503 179.097 176.519 0.125 0.000 1.213 207 W CA 1.929 59.337 57.345 0.106 0.000 1.274 207 W CB -0.224 29.282 29.460 0.077 0.000 1.148 207 W HN 0.110 nan 8.180 nan 0.000 0.498 208 S N 0.664 116.531 115.700 0.278 0.000 2.368 208 S HA -0.176 4.292 4.470 -0.002 0.000 0.225 208 S C 1.832 176.485 174.600 0.088 0.000 1.030 208 S CA 1.610 59.940 58.200 0.217 0.000 0.999 208 S CB -0.765 62.542 63.200 0.179 0.000 0.844 208 S HN 0.121 nan 8.310 nan 0.000 0.459 209 V N 1.888 121.824 119.914 0.036 0.000 2.343 209 V HA -0.147 3.972 4.120 -0.002 0.000 0.247 209 V C 2.640 178.710 176.094 -0.042 0.000 1.051 209 V CA 1.891 64.184 62.300 -0.011 0.000 1.036 209 V CB -1.568 30.248 31.823 -0.012 0.000 0.654 209 V HN 0.585 nan 8.190 nan 0.000 0.451 210 G N -0.987 107.757 108.800 -0.092 0.000 2.446 210 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 210 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 210 G C 1.740 176.516 174.900 -0.205 0.000 1.168 210 G CA 1.387 46.378 45.100 -0.183 0.000 0.771 210 G HN 0.541 nan 8.290 nan 0.000 0.551 211 C N 0.285 119.475 119.300 -0.185 0.000 2.429 211 C HA 0.038 4.497 4.460 -0.002 0.000 0.277 211 C C 2.844 177.855 174.990 0.035 0.000 1.262 211 C CA 0.509 59.466 59.018 -0.101 0.000 1.733 211 C CB -1.017 26.767 27.740 0.073 0.000 2.010 211 C HN 0.473 nan 8.230 nan 0.000 0.483 212 I N 0.479 121.112 120.570 0.105 0.000 2.179 212 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 212 I C 2.672 178.790 176.117 0.003 0.000 1.088 212 I CA 1.772 63.120 61.300 0.079 0.000 1.357 212 I CB -0.456 37.538 38.000 -0.010 0.000 1.051 212 I HN 0.370 nan 8.210 nan 0.000 0.409 213 M N 0.757 120.331 119.600 -0.043 0.000 2.108 213 M HA -0.235 4.244 4.480 -0.002 0.000 0.261 213 M C 2.390 178.607 176.300 -0.138 0.000 1.066 213 M CA 2.232 57.490 55.300 -0.070 0.000 1.107 213 M CB -0.138 32.409 32.600 -0.089 0.000 1.356 213 M HN 0.260 nan 8.290 nan 0.000 0.406 214 A N -0.004 122.693 122.820 -0.205 0.000 1.902 214 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 214 A C 1.960 179.502 177.584 -0.070 0.000 1.181 214 A CA 2.107 53.999 52.037 -0.240 0.000 0.623 214 A CB -0.963 17.911 19.000 -0.210 0.000 0.818 214 A HN 0.737 nan 8.150 nan 0.000 0.443 215 E N -0.171 120.006 120.200 -0.038 0.000 2.150 215 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 215 E C 1.871 178.481 176.600 0.018 0.000 0.985 215 E CA 0.862 57.265 56.400 0.006 0.000 0.814 215 E CB -0.192 29.548 29.700 0.067 0.000 0.752 215 E HN 0.649 nan 8.360 nan 0.000 0.466 216 L N 0.376 121.607 121.223 0.012 0.000 2.093 216 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 216 L C 2.492 179.382 176.870 0.034 0.000 1.085 216 L CA 0.747 55.604 54.840 0.030 0.000 0.755 216 L CB -0.380 41.703 42.059 0.040 0.000 0.904 216 L HN 0.257 nan 8.230 nan 0.000 0.435 217 L N -0.443 120.783 121.223 0.005 0.000 2.056 217 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 217 L C 2.625 179.522 176.870 0.045 0.000 1.078 217 L CA 1.932 56.779 54.840 0.011 0.000 0.749 217 L CB -0.654 41.365 42.059 -0.066 0.000 0.901 217 L HN 0.444 nan 8.230 nan 0.000 0.433 218 T N -5.027 109.558 114.554 0.052 0.000 3.015 218 T HA 0.257 4.606 4.350 -0.002 0.000 0.250 218 T C 1.462 176.176 174.700 0.024 0.000 1.057 218 T CA 0.488 62.619 62.100 0.053 0.000 1.066 218 T CB 0.796 69.701 68.868 0.061 0.000 0.959 218 T HN 0.398 nan 8.240 nan 0.000 0.488 219 G N 1.869 110.683 108.800 0.023 0.000 2.143 219 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.249 219 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.249 219 G C -0.015 174.888 174.900 0.005 0.000 0.981 219 G CA -0.090 45.021 45.100 0.019 0.000 0.665 219 G HN 0.684 nan 8.290 nan 0.000 0.528 220 R N -0.096 120.394 120.500 -0.015 0.000 2.725 220 R HA 0.556 4.895 4.340 -0.002 0.000 0.277 220 R C -0.060 176.184 176.300 -0.092 0.000 0.987 220 R CA -0.453 55.615 56.100 -0.053 0.000 0.901 220 R CB 0.642 30.895 30.300 -0.079 0.000 1.207 220 R HN 0.141 nan 8.270 nan 0.000 0.463 221 T N 2.518 116.982 114.554 -0.150 0.000 2.928 221 T HA -0.009 4.340 4.350 -0.002 0.000 0.305 221 T C 1.564 176.055 174.700 -0.348 0.000 1.035 221 T CA -0.181 61.764 62.100 -0.258 0.000 1.145 221 T CB 0.558 69.133 68.868 -0.487 0.000 0.963 221 T HN 0.353 nan 8.240 nan 0.000 0.545 222 L N 2.393 123.365 121.223 -0.419 0.000 2.044 222 L HA 0.236 4.575 4.340 -0.002 0.000 0.205 222 L C 0.330 176.729 176.870 -0.786 0.000 1.075 222 L CA 1.737 56.185 54.840 -0.653 0.000 0.747 222 L CB -0.234 41.318 42.059 -0.845 0.000 0.903 222 L HN 0.635 nan 8.230 nan 0.000 0.435 223 F N 1.245 121.030 119.950 -0.275 0.000 2.531 223 F HA 0.404 4.930 4.527 -0.002 0.000 0.333 223 F C -2.084 173.417 175.800 -0.498 0.000 1.292 223 F CA -2.615 55.236 58.000 -0.249 0.000 1.184 223 F CB 0.078 39.032 39.000 -0.077 0.000 1.426 223 F HN 0.042 nan 8.300 nan 0.000 0.559 224 P HA 0.143 nan 4.420 nan 0.000 0.225 224 P C 0.607 177.684 177.300 -0.372 0.000 1.813 224 P CA 0.232 62.592 63.100 -1.232 0.000 1.013 224 P CB 0.339 31.445 31.700 -0.990 0.000 1.961 225 G N 1.428 110.183 108.800 -0.076 0.000 2.441 225 G HA2 0.170 4.128 3.960 -0.002 0.000 0.243 225 G HA3 0.170 4.128 3.960 -0.002 0.000 0.243 225 G C 1.205 176.372 174.900 0.446 0.000 1.281 225 G CA -0.151 45.075 45.100 0.208 0.000 0.854 225 G HN 0.349 nan 8.290 nan 0.000 0.560 226 T N -1.717 113.054 114.554 0.360 0.000 3.085 226 T HA 0.182 4.531 4.350 -0.002 0.000 0.263 226 T C 0.412 175.272 174.700 0.265 0.000 1.127 226 T CA 0.875 63.198 62.100 0.372 0.000 1.103 226 T CB -0.372 68.605 68.868 0.183 0.000 0.921 226 T HN 0.794 nan 8.240 nan 0.000 0.510 227 D N -1.999 118.531 120.400 0.215 0.000 2.769 227 D HA 0.207 4.846 4.640 -0.002 0.000 0.309 227 D C -0.002 176.395 176.300 0.163 0.000 1.315 227 D CA -0.862 53.250 54.000 0.187 0.000 0.780 227 D CB 0.044 40.945 40.800 0.169 0.000 1.312 227 D HN -0.083 nan 8.370 nan 0.000 0.437 228 H N -0.483 118.607 119.070 0.034 0.000 2.353 228 H HA -0.037 4.517 4.556 -0.002 0.000 0.298 228 H C 1.573 176.907 175.328 0.010 0.000 1.103 228 H CA 1.885 57.933 56.048 0.000 0.000 1.293 228 H CB -0.067 29.672 29.762 -0.038 0.000 1.372 228 H HN 0.333 nan 8.280 nan 0.000 0.501 229 I N 0.162 120.826 120.570 0.157 0.000 2.233 229 I HA -0.170 3.999 4.170 -0.002 0.000 0.243 229 I C 2.127 178.316 176.117 0.120 0.000 1.093 229 I CA 1.253 62.625 61.300 0.119 0.000 1.380 229 I CB -1.037 37.004 38.000 0.069 0.000 1.067 229 I HN 0.258 nan 8.210 nan 0.000 0.413 230 D N 0.725 121.192 120.400 0.110 0.000 2.133 230 D HA -0.294 4.345 4.640 -0.002 0.000 0.195 230 D C 2.256 178.609 176.300 0.090 0.000 0.997 230 D CA 1.641 55.701 54.000 0.101 0.000 0.840 230 D CB 0.015 40.880 40.800 0.109 0.000 0.947 230 D HN 0.339 nan 8.370 nan 0.000 0.452 231 Q N -0.884 118.968 119.800 0.087 0.000 2.079 231 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 231 Q C 2.193 178.178 176.000 -0.025 0.000 0.974 231 Q CA 0.897 56.730 55.803 0.050 0.000 0.840 231 Q CB -0.189 28.578 28.738 0.048 0.000 0.898 231 Q HN 0.379 nan 8.270 nan 0.000 0.430 232 L N 1.160 122.382 121.223 -0.002 0.000 2.012 232 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 232 L C 1.924 178.805 176.870 0.019 0.000 1.073 232 L CA 1.930 56.766 54.840 -0.007 0.000 0.748 232 L CB -0.320 41.797 42.059 0.098 0.000 0.891 232 L HN 0.073 nan 8.230 nan 0.000 0.431 233 K N -0.663 119.774 120.400 0.062 0.000 2.032 233 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 233 K C 2.073 178.703 176.600 0.050 0.000 1.048 233 K CA 1.925 58.249 56.287 0.063 0.000 0.927 233 K CB -0.459 32.087 32.500 0.075 0.000 0.712 233 K HN 0.349 nan 8.250 nan 0.000 0.441 234 L N 0.838 122.094 121.223 0.055 0.000 2.013 234 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 234 L C 2.431 179.361 176.870 0.099 0.000 1.073 234 L CA 1.373 56.280 54.840 0.112 0.000 0.753 234 L CB -0.643 41.530 42.059 0.190 0.000 0.890 234 L HN 0.212 nan 8.230 nan 0.000 0.432 235 I N -0.223 120.237 120.570 -0.183 0.000 2.142 235 I HA -0.314 3.855 4.170 -0.002 0.000 0.240 235 I C 2.454 178.575 176.117 0.007 0.000 1.078 235 I CA 1.427 62.496 61.300 -0.384 0.000 1.343 235 I CB -0.301 37.387 38.000 -0.520 0.000 1.046 235 I HN 0.206 nan 8.210 nan 0.000 0.405 236 L N 0.127 121.369 121.223 0.031 0.000 2.141 236 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 236 L C 2.727 179.656 176.870 0.100 0.000 1.094 236 L CA 1.046 55.938 54.840 0.087 0.000 0.763 236 L CB -0.690 41.411 42.059 0.071 0.000 0.908 236 L HN 0.245 nan 8.230 nan 0.000 0.437 237 R N 0.479 121.032 120.500 0.089 0.000 2.105 237 R HA -0.220 4.119 4.340 -0.002 0.000 0.239 237 R C 2.295 178.662 176.300 0.112 0.000 1.135 237 R CA 1.615 57.766 56.100 0.085 0.000 0.967 237 R CB -0.143 30.197 30.300 0.067 0.000 0.861 237 R HN 0.231 nan 8.270 nan 0.000 0.442 238 L N 0.160 121.481 121.223 0.164 0.000 2.049 238 L HA -0.063 4.276 4.340 -0.002 0.000 0.203 238 L C 2.010 179.067 176.870 0.311 0.000 1.074 238 L CA 1.516 56.471 54.840 0.193 0.000 0.749 238 L CB -0.074 42.125 42.059 0.234 0.000 0.907 238 L HN 0.142 nan 8.230 nan 0.000 0.439 239 V N -2.216 117.896 119.914 0.330 0.000 3.647 239 V HA 0.561 4.679 4.120 -0.002 0.000 0.279 239 V C 0.871 177.103 176.094 0.229 0.000 1.314 239 V CA 0.116 62.631 62.300 0.358 0.000 1.125 239 V CB -1.202 30.875 31.823 0.424 0.000 0.907 239 V HN 0.653 nan 8.190 nan 0.000 0.434 240 G N 1.106 110.011 108.800 0.175 0.000 2.719 240 G HA2 -0.036 3.922 3.960 -0.002 0.000 0.686 240 G HA3 -0.036 3.922 3.960 -0.002 0.000 0.686 240 G C -0.255 174.701 174.900 0.095 0.000 1.201 240 G CA -0.317 44.852 45.100 0.116 0.000 0.768 240 G HN 1.352 nan 8.290 nan 0.000 0.629 241 T N 1.010 115.599 114.554 0.058 0.000 2.926 241 T HA 0.578 4.926 4.350 -0.002 0.000 0.307 241 T C -1.411 173.299 174.700 0.017 0.000 1.059 241 T CA -0.345 61.774 62.100 0.030 0.000 1.122 241 T CB 1.183 70.051 68.868 -0.001 0.000 0.972 241 T HN 0.678 nan 8.240 nan 0.000 0.545 242 P HA 0.348 nan 4.420 nan 0.000 0.272 242 P C 0.465 177.739 177.300 -0.044 0.000 1.230 242 P CA -0.290 62.788 63.100 -0.036 0.000 0.788 242 P CB 0.292 31.922 31.700 -0.116 0.000 0.949 243 G N -0.224 108.555 108.800 -0.034 0.000 2.535 243 G HA2 0.415 4.374 3.960 -0.002 0.000 0.303 243 G HA3 0.415 4.374 3.960 -0.002 0.000 0.303 243 G C 1.069 175.938 174.900 -0.051 0.000 1.237 243 G CA -0.138 44.942 45.100 -0.033 0.000 0.986 243 G HN 0.462 nan 8.290 nan 0.000 0.494 244 A N -0.841 121.954 122.820 -0.043 0.000 1.917 244 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 244 A C 2.033 179.588 177.584 -0.049 0.000 1.182 244 A CA 2.293 54.301 52.037 -0.048 0.000 0.633 244 A CB -0.625 18.355 19.000 -0.035 0.000 0.819 244 A HN 0.770 nan 8.150 nan 0.000 0.448 245 E N -0.913 119.266 120.200 -0.036 0.000 2.051 245 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 245 E C 1.922 178.499 176.600 -0.039 0.000 0.991 245 E CA 1.398 57.781 56.400 -0.029 0.000 0.799 245 E CB -0.169 29.523 29.700 -0.013 0.000 0.748 245 E HN 0.479 nan 8.360 nan 0.000 0.449 246 L N 0.891 122.084 121.223 -0.050 0.000 2.044 246 L HA -0.106 4.233 4.340 -0.002 0.000 0.205 246 L C 2.144 178.930 176.870 -0.140 0.000 1.075 246 L CA 1.386 56.181 54.840 -0.075 0.000 0.747 246 L CB -0.610 41.407 42.059 -0.070 0.000 0.903 246 L HN 0.209 nan 8.230 nan 0.000 0.435 247 L N -0.269 120.859 121.223 -0.159 0.000 2.034 247 L HA -0.346 3.993 4.340 -0.002 0.000 0.217 247 L C 2.633 179.416 176.870 -0.145 0.000 1.077 247 L CA 1.899 56.625 54.840 -0.189 0.000 0.769 247 L CB -0.707 41.263 42.059 -0.148 0.000 0.890 247 L HN 0.295 nan 8.230 nan 0.000 0.435 248 K N 0.007 120.350 120.400 -0.095 0.000 2.160 248 K HA -0.211 4.107 4.320 -0.002 0.000 0.206 248 K C 1.958 178.521 176.600 -0.062 0.000 1.047 248 K CA 1.421 57.668 56.287 -0.068 0.000 0.930 248 K CB -0.066 32.406 32.500 -0.046 0.000 0.720 248 K HN 0.358 nan 8.250 nan 0.000 0.450 249 K N 0.337 120.697 120.400 -0.067 0.000 2.418 249 K HA 0.090 4.409 4.320 -0.002 0.000 0.195 249 K C 0.426 177.001 176.600 -0.042 0.000 1.035 249 K CA 0.229 56.493 56.287 -0.038 0.000 1.003 249 K CB 0.266 32.758 32.500 -0.015 0.000 0.793 249 K HN 0.087 nan 8.250 nan 0.000 0.494 250 I N 2.609 123.109 120.570 -0.117 0.000 2.372 250 I HA -0.061 4.108 4.170 -0.002 0.000 0.298 250 I C 1.116 177.194 176.117 -0.065 0.000 1.137 250 I CA -0.134 61.082 61.300 -0.139 0.000 1.314 250 I CB 0.871 38.636 38.000 -0.392 0.000 1.444 250 I HN 0.131 nan 8.210 nan 0.000 0.541 251 S N 2.265 117.966 115.700 0.002 0.000 2.481 251 S HA -0.087 4.382 4.470 -0.002 0.000 0.231 251 S C 1.146 175.758 174.600 0.019 0.000 0.996 251 S CA -0.140 58.066 58.200 0.012 0.000 0.942 251 S CB -0.059 63.160 63.200 0.031 0.000 0.768 251 S HN 0.612 nan 8.310 nan 0.000 0.520 252 S N 2.017 117.740 115.700 0.038 0.000 2.429 252 S HA 0.102 4.571 4.470 -0.002 0.000 0.292 252 S C 1.202 175.812 174.600 0.016 0.000 1.183 252 S CA -0.591 57.637 58.200 0.047 0.000 1.088 252 S CB 0.144 63.405 63.200 0.102 0.000 1.018 252 S HN 0.349 nan 8.310 nan 0.000 0.511 253 E N 3.397 123.604 120.200 0.012 0.000 2.160 253 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 253 E C 1.926 178.534 176.600 0.014 0.000 0.991 253 E CA 1.075 57.476 56.400 0.001 0.000 0.810 253 E CB -0.409 29.293 29.700 0.004 0.000 0.742 253 E HN 0.692 nan 8.360 nan 0.000 0.466 254 S N 0.556 116.276 115.700 0.033 0.000 2.345 254 S HA -0.063 4.406 4.470 -0.002 0.000 0.219 254 S C 2.154 176.806 174.600 0.087 0.000 1.031 254 S CA 1.132 59.363 58.200 0.051 0.000 0.984 254 S CB -0.097 63.131 63.200 0.046 0.000 0.874 254 S HN 0.321 nan 8.310 nan 0.000 0.451 255 A N 1.773 124.655 122.820 0.103 0.000 1.940 255 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 255 A C 2.231 179.851 177.584 0.060 0.000 1.176 255 A CA 1.624 53.761 52.037 0.167 0.000 0.631 255 A CB -0.701 18.462 19.000 0.271 0.000 0.814 255 A HN 0.586 nan 8.150 nan 0.000 0.446 256 R N -0.448 120.028 120.500 -0.040 0.000 2.075 256 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 256 R C 2.144 178.405 176.300 -0.065 0.000 1.126 256 R CA 1.743 57.771 56.100 -0.120 0.000 0.963 256 R CB -0.372 29.857 30.300 -0.118 0.000 0.858 256 R HN 0.663 nan 8.270 nan 0.000 0.435 257 N N -0.408 118.289 118.700 -0.006 0.000 2.223 257 N HA -0.231 4.507 4.740 -0.002 0.000 0.185 257 N C 1.684 177.219 175.510 0.041 0.000 1.016 257 N CA 1.198 54.254 53.050 0.010 0.000 0.863 257 N CB -0.233 38.272 38.487 0.030 0.000 0.983 257 N HN 0.271 nan 8.380 nan 0.000 0.429 258 Y N 0.661 120.957 120.300 -0.006 0.000 2.163 258 Y HA 0.002 4.551 4.550 -0.002 0.000 0.288 258 Y C 2.060 177.967 175.900 0.011 0.000 1.136 258 Y CA 1.285 59.393 58.100 0.014 0.000 1.147 258 Y CB -0.531 37.954 38.460 0.041 0.000 0.987 258 Y HN 0.184 nan 8.280 nan 0.000 0.509 259 I N 0.192 120.635 120.570 -0.212 0.000 2.493 259 I HA -0.301 3.868 4.170 -0.002 0.000 0.254 259 I C 1.925 177.879 176.117 -0.270 0.000 1.160 259 I CA 1.455 62.579 61.300 -0.294 0.000 1.445 259 I CB -0.246 37.679 38.000 -0.125 0.000 1.086 259 I HN 0.375 nan 8.210 nan 0.000 0.433 260 Q N -0.190 119.492 119.800 -0.197 0.000 2.436 260 Q HA -0.125 4.214 4.340 -0.002 0.000 0.209 260 Q C 2.131 178.045 176.000 -0.142 0.000 0.965 260 Q CA 1.357 57.073 55.803 -0.145 0.000 0.910 260 Q CB -0.034 28.643 28.738 -0.101 0.000 0.980 260 Q HN 0.634 nan 8.270 nan 0.000 0.491 261 S N -0.282 115.300 115.700 -0.196 0.000 2.522 261 S HA 0.030 4.499 4.470 -0.002 0.000 0.227 261 S C 0.800 175.306 174.600 -0.156 0.000 0.986 261 S CA -0.057 58.052 58.200 -0.151 0.000 0.929 261 S CB -0.112 63.018 63.200 -0.117 0.000 0.769 261 S HN 0.158 nan 8.310 nan 0.000 0.529 262 L N 2.329 123.428 121.223 -0.207 0.000 2.350 262 L HA 0.321 4.660 4.340 -0.002 0.000 0.275 262 L C 0.242 177.064 176.870 -0.081 0.000 1.099 262 L CA -0.636 54.116 54.840 -0.147 0.000 0.808 262 L CB 0.753 42.709 42.059 -0.172 0.000 1.149 262 L HN 0.014 nan 8.230 nan 0.000 0.442 263 T N 2.619 117.144 114.554 -0.048 0.000 2.867 263 T HA 0.015 4.364 4.350 -0.002 0.000 0.297 263 T C 0.193 174.879 174.700 -0.023 0.000 0.989 263 T CA -0.238 61.845 62.100 -0.028 0.000 1.159 263 T CB 0.100 68.959 68.868 -0.014 0.000 0.928 263 T HN 0.465 nan 8.240 nan 0.000 0.538 264 Q N 3.004 122.791 119.800 -0.021 0.000 2.315 264 Q HA 0.222 4.561 4.340 -0.002 0.000 0.289 264 Q C -0.231 175.770 176.000 0.002 0.000 1.044 264 Q CA 0.561 56.356 55.803 -0.012 0.000 0.920 264 Q CB 0.357 29.087 28.738 -0.013 0.000 1.214 264 Q HN 0.576 nan 8.270 nan 0.000 0.392 265 M N 3.865 123.472 119.600 0.013 0.000 2.457 265 M HA 0.454 4.933 4.480 -0.002 0.000 0.300 265 M C -2.362 173.961 176.300 0.038 0.000 1.141 265 M CA -2.135 53.181 55.300 0.026 0.000 0.901 265 M CB 2.332 34.953 32.600 0.035 0.000 1.687 265 M HN 0.414 nan 8.290 nan 0.000 0.449 266 P HA 0.197 nan 4.420 nan 0.000 0.279 266 P C -1.350 175.997 177.300 0.079 0.000 1.252 266 P CA -0.578 62.552 63.100 0.051 0.000 0.811 266 P CB 0.793 32.517 31.700 0.041 0.000 1.035 267 K N 2.264 122.720 120.400 0.093 0.000 2.451 267 K HA 0.099 4.418 4.320 -0.002 0.000 0.280 267 K C 0.328 177.021 176.600 0.156 0.000 1.020 267 K CA 0.001 56.374 56.287 0.144 0.000 1.008 267 K CB -0.004 32.564 32.500 0.115 0.000 0.917 267 K HN 0.393 nan 8.250 nan 0.000 0.478 268 M N 2.713 122.445 119.600 0.221 0.000 2.157 268 M HA -0.000 4.478 4.480 -0.002 0.000 0.304 268 M C 0.698 177.162 176.300 0.274 0.000 1.171 268 M CA -0.228 55.188 55.300 0.193 0.000 1.157 268 M CB 0.328 33.004 32.600 0.127 0.000 1.403 268 M HN 0.593 nan 8.290 nan 0.000 0.473 269 N N 0.986 119.799 118.700 0.188 0.000 2.402 269 N HA 0.040 4.779 4.740 -0.002 0.000 0.252 269 N C -0.058 175.628 175.510 0.293 0.000 1.118 269 N CA 0.168 53.336 53.050 0.196 0.000 0.945 269 N CB 0.318 38.865 38.487 0.100 0.000 1.147 269 N HN 0.437 nan 8.380 nan 0.000 0.495 270 F N 2.403 122.389 119.950 0.060 0.000 2.293 270 F HA 0.006 4.532 4.527 -0.002 0.000 0.300 270 F C 2.255 178.144 175.800 0.147 0.000 1.086 270 F CA 0.592 58.672 58.000 0.135 0.000 1.375 270 F CB -0.830 38.306 39.000 0.226 0.000 1.045 270 F HN 0.661 nan 8.300 nan 0.000 0.516 271 A N -0.243 122.738 122.820 0.268 0.000 2.067 271 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 271 A C 1.960 179.595 177.584 0.085 0.000 1.158 271 A CA 1.597 53.731 52.037 0.161 0.000 0.661 271 A CB -0.527 18.539 19.000 0.109 0.000 0.801 271 A HN 0.288 nan 8.150 nan 0.000 0.452 272 N N -0.783 117.947 118.700 0.050 0.000 2.373 272 N HA 0.051 4.790 4.740 -0.002 0.000 0.181 272 N C 1.351 176.796 175.510 -0.108 0.000 1.082 272 N CA 0.810 53.852 53.050 -0.015 0.000 0.885 272 N CB 0.376 38.860 38.487 -0.005 0.000 0.977 272 N HN 0.268 nan 8.380 nan 0.000 0.462 273 V N -0.308 119.483 119.914 -0.206 0.000 2.500 273 V HA 0.074 4.192 4.120 -0.002 0.000 0.243 273 V C 0.183 175.871 176.094 -0.675 0.000 1.039 273 V CA 0.941 62.919 62.300 -0.538 0.000 1.053 273 V CB -0.205 31.086 31.823 -0.887 0.000 0.695 273 V HN 0.031 nan 8.190 nan 0.000 0.463 274 F N 0.659 120.551 119.950 -0.098 0.000 2.611 274 F HA 0.485 5.011 4.527 -0.002 0.000 0.321 274 F C 0.268 176.041 175.800 -0.044 0.000 1.208 274 F CA -0.946 57.004 58.000 -0.084 0.000 1.249 274 F CB -0.771 38.174 39.000 -0.092 0.000 1.514 274 F HN -0.054 nan 8.300 nan 0.000 0.561 275 I N 1.494 122.089 120.570 0.041 0.000 2.741 275 I HA 0.146 4.315 4.170 -0.002 0.000 0.288 275 I C 1.449 177.597 176.117 0.052 0.000 1.192 275 I CA 1.157 62.477 61.300 0.033 0.000 1.426 275 I CB -0.128 37.869 38.000 -0.005 0.000 1.367 275 I HN 0.746 nan 8.210 nan 0.000 0.563 276 G N 3.887 112.717 108.800 0.050 0.000 2.225 276 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.254 276 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.254 276 G C 0.492 175.422 174.900 0.051 0.000 0.988 276 G CA -0.051 45.075 45.100 0.044 0.000 0.625 276 G HN 1.045 nan 8.290 nan 0.000 0.527 277 A N 0.124 122.984 122.820 0.067 0.000 2.425 277 A HA 0.516 4.834 4.320 -0.002 0.000 0.242 277 A C 0.772 178.375 177.584 0.032 0.000 1.077 277 A CA 0.503 52.567 52.037 0.046 0.000 0.781 277 A CB 0.167 19.186 19.000 0.032 0.000 1.020 277 A HN 0.839 nan 8.150 nan 0.000 0.494 278 N N 1.544 120.262 118.700 0.030 0.000 2.365 278 N HA 0.016 4.755 4.740 -0.002 0.000 0.265 278 N C -1.751 173.759 175.510 -0.001 0.000 1.288 278 N CA -1.318 51.760 53.050 0.047 0.000 0.869 278 N CB 0.703 39.275 38.487 0.141 0.000 1.071 278 N HN 0.192 nan 8.380 nan 0.000 0.480 279 P HA -0.147 nan 4.420 nan 0.000 0.217 279 P C 1.370 178.666 177.300 -0.007 0.000 1.148 279 P CA 1.158 64.266 63.100 0.013 0.000 0.834 279 P CB 0.250 31.966 31.700 0.027 0.000 0.783 280 L N -1.675 119.557 121.223 0.015 0.000 2.156 280 L HA -0.093 4.245 4.340 -0.002 0.000 0.208 280 L C 2.428 179.158 176.870 -0.233 0.000 1.095 280 L CA 1.253 56.124 54.840 0.051 0.000 0.770 280 L CB -1.003 41.184 42.059 0.213 0.000 0.914 280 L HN -0.040 nan 8.230 nan 0.000 0.439 281 A N -0.265 122.246 122.820 -0.515 0.000 1.930 281 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 281 A C 2.325 179.618 177.584 -0.485 0.000 1.175 281 A CA 1.391 52.878 52.037 -0.916 0.000 0.627 281 A CB -0.655 17.846 19.000 -0.832 0.000 0.815 281 A HN 0.168 nan 8.150 nan 0.000 0.443 282 V N 0.517 120.284 119.914 -0.245 0.000 2.343 282 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 282 V C 2.320 178.368 176.094 -0.078 0.000 1.051 282 V CA 2.502 64.750 62.300 -0.087 0.000 1.036 282 V CB -0.820 31.037 31.823 0.055 0.000 0.654 282 V HN 0.739 nan 8.190 nan 0.000 0.451 283 D N -0.209 120.139 120.400 -0.086 0.000 2.104 283 D HA -0.205 4.434 4.640 -0.002 0.000 0.194 283 D C 1.978 178.201 176.300 -0.128 0.000 0.994 283 D CA 1.358 55.330 54.000 -0.046 0.000 0.830 283 D CB -0.147 40.700 40.800 0.078 0.000 0.959 283 D HN 0.261 nan 8.370 nan 0.000 0.452 284 L N 0.187 121.210 121.223 -0.334 0.000 2.046 284 L HA -0.052 4.286 4.340 -0.002 0.000 0.208 284 L C 2.103 178.818 176.870 -0.258 0.000 1.077 284 L CA 1.441 55.987 54.840 -0.490 0.000 0.747 284 L CB -0.533 41.067 42.059 -0.765 0.000 0.896 284 L HN 0.223 nan 8.230 nan 0.000 0.432 285 L N -0.799 120.286 121.223 -0.230 0.000 2.046 285 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 285 L C 2.493 179.384 176.870 0.036 0.000 1.077 285 L CA 1.459 56.240 54.840 -0.099 0.000 0.747 285 L CB -0.539 41.438 42.059 -0.136 0.000 0.896 285 L HN 0.350 nan 8.230 nan 0.000 0.432 286 E N 0.020 120.157 120.200 -0.105 0.000 2.160 286 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 286 E C 2.037 178.553 176.600 -0.141 0.000 0.991 286 E CA 1.116 57.307 56.400 -0.348 0.000 0.810 286 E CB 0.049 29.467 29.700 -0.470 0.000 0.742 286 E HN 0.436 nan 8.360 nan 0.000 0.466 287 K N -0.377 119.975 120.400 -0.079 0.000 2.305 287 K HA 0.068 4.387 4.320 -0.002 0.000 0.199 287 K C 1.895 178.511 176.600 0.026 0.000 1.047 287 K CA 0.576 56.854 56.287 -0.015 0.000 0.976 287 K CB 0.210 32.711 32.500 0.001 0.000 0.765 287 K HN 0.099 nan 8.250 nan 0.000 0.474 288 M N 0.106 119.711 119.600 0.008 0.000 2.325 288 M HA 0.037 4.516 4.480 -0.002 0.000 0.265 288 M C 0.643 176.979 176.300 0.059 0.000 1.094 288 M CA 0.895 56.214 55.300 0.033 0.000 1.161 288 M CB 0.289 32.872 32.600 -0.028 0.000 1.358 288 M HN -0.030 nan 8.290 nan 0.000 0.446 289 L N 1.842 123.076 121.223 0.018 0.000 2.648 289 L HA 0.218 4.556 4.340 -0.002 0.000 0.238 289 L C -0.875 176.174 176.870 0.297 0.000 1.316 289 L CA -0.599 54.218 54.840 -0.039 0.000 1.241 289 L CB -0.382 41.648 42.059 -0.048 0.000 1.499 289 L HN -0.048 nan 8.230 nan 0.000 0.411 290 V N 1.078 121.231 119.914 0.397 0.000 2.398 290 V HA 0.101 4.220 4.120 -0.002 0.000 0.286 290 V C 0.991 177.350 176.094 0.441 0.000 1.026 290 V CA -0.534 61.974 62.300 0.347 0.000 0.868 290 V CB 2.305 34.254 31.823 0.210 0.000 0.982 290 V HN 0.382 nan 8.190 nan 0.000 0.443 291 L N 2.833 124.265 121.223 0.348 0.000 2.012 291 L HA -0.017 4.322 4.340 -0.002 0.000 0.210 291 L C 1.314 178.297 176.870 0.188 0.000 1.073 291 L CA 1.728 56.709 54.840 0.236 0.000 0.748 291 L CB -0.345 41.839 42.059 0.208 0.000 0.891 291 L HN 0.784 nan 8.230 nan 0.000 0.431 292 D N -1.222 119.276 120.400 0.164 0.000 2.342 292 D HA -0.010 4.628 4.640 -0.002 0.000 0.260 292 D C 1.452 177.837 176.300 0.141 0.000 1.278 292 D CA 0.727 54.806 54.000 0.131 0.000 0.910 292 D CB 1.073 41.927 40.800 0.090 0.000 1.079 292 D HN 0.353 nan 8.370 nan 0.000 0.496 293 S N 2.888 118.673 115.700 0.141 0.000 2.419 293 S HA -0.212 4.257 4.470 -0.002 0.000 0.235 293 S C 1.301 175.973 174.600 0.120 0.000 1.019 293 S CA 0.770 59.055 58.200 0.142 0.000 0.982 293 S CB -0.001 63.279 63.200 0.132 0.000 0.789 293 S HN 0.414 nan 8.310 nan 0.000 0.490 294 D N 1.884 122.344 120.400 0.099 0.000 2.228 294 D HA -0.047 4.592 4.640 -0.002 0.000 0.203 294 D C 1.665 178.012 176.300 0.079 0.000 0.988 294 D CA 1.174 55.221 54.000 0.079 0.000 0.864 294 D CB -0.123 40.714 40.800 0.061 0.000 0.928 294 D HN 0.607 nan 8.370 nan 0.000 0.469 295 K N -0.418 120.036 120.400 0.091 0.000 2.358 295 K HA 0.173 4.492 4.320 -0.002 0.000 0.200 295 K C 0.438 177.097 176.600 0.098 0.000 1.030 295 K CA -0.277 56.060 56.287 0.084 0.000 1.097 295 K CB 0.996 33.542 32.500 0.076 0.000 0.862 295 K HN -0.039 nan 8.250 nan 0.000 0.534 296 R N 1.423 121.996 120.500 0.123 0.000 2.590 296 R HA 0.130 4.469 4.340 -0.002 0.000 0.274 296 R C 0.306 176.672 176.300 0.111 0.000 1.061 296 R CA -0.165 56.017 56.100 0.136 0.000 1.081 296 R CB 0.520 30.927 30.300 0.179 0.000 0.984 296 R HN 0.108 nan 8.270 nan 0.000 0.448 297 I N 1.938 122.569 120.570 0.102 0.000 2.752 297 I HA -0.088 4.081 4.170 -0.002 0.000 0.287 297 I C 0.815 176.997 176.117 0.108 0.000 1.188 297 I CA 0.538 61.896 61.300 0.097 0.000 1.427 297 I CB 0.768 38.822 38.000 0.090 0.000 1.365 297 I HN 0.726 nan 8.210 nan 0.000 0.585 298 T N 3.697 118.314 114.554 0.106 0.000 2.847 298 T HA 0.469 4.817 4.350 -0.002 0.000 0.279 298 T C 1.052 175.818 174.700 0.109 0.000 0.984 298 T CA -0.191 61.980 62.100 0.118 0.000 0.988 298 T CB 1.586 70.520 68.868 0.109 0.000 1.040 298 T HN 0.707 nan 8.240 nan 0.000 0.528 299 A N 0.971 123.859 122.820 0.115 0.000 1.902 299 A HA 0.174 4.493 4.320 -0.002 0.000 0.217 299 A C 2.643 180.245 177.584 0.031 0.000 1.181 299 A CA 1.890 53.952 52.037 0.041 0.000 0.623 299 A CB -1.582 17.403 19.000 -0.024 0.000 0.818 299 A HN 1.253 nan 8.150 nan 0.000 0.443 300 A N -0.795 122.060 122.820 0.058 0.000 1.902 300 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 300 A C 2.119 179.744 177.584 0.068 0.000 1.181 300 A CA 1.737 53.810 52.037 0.061 0.000 0.623 300 A CB -0.568 18.477 19.000 0.075 0.000 0.818 300 A HN 0.644 nan 8.150 nan 0.000 0.443 301 Q N -0.590 119.259 119.800 0.081 0.000 2.084 301 Q HA -0.073 4.266 4.340 -0.002 0.000 0.202 301 Q C 2.393 178.465 176.000 0.120 0.000 0.978 301 Q CA 1.537 57.395 55.803 0.092 0.000 0.844 301 Q CB -0.410 28.386 28.738 0.096 0.000 0.898 301 Q HN 0.677 nan 8.270 nan 0.000 0.426 302 A N 0.662 123.562 122.820 0.132 0.000 1.972 302 A HA -0.146 4.172 4.320 -0.002 0.000 0.219 302 A C 2.025 179.780 177.584 0.285 0.000 1.169 302 A CA 1.001 53.169 52.037 0.218 0.000 0.635 302 A CB -0.641 18.468 19.000 0.182 0.000 0.810 302 A HN 0.315 nan 8.150 nan 0.000 0.446 303 L N -1.025 120.254 121.223 0.093 0.000 2.187 303 L HA -0.185 4.154 4.340 -0.002 0.000 0.213 303 L C 2.675 179.464 176.870 -0.136 0.000 1.100 303 L CA 0.979 55.829 54.840 0.018 0.000 0.765 303 L CB -0.273 41.778 42.059 -0.014 0.000 0.904 303 L HN 0.444 nan 8.230 nan 0.000 0.437 304 A N -2.425 120.305 122.820 -0.151 0.000 2.275 304 A HA -0.039 4.279 4.320 -0.002 0.000 0.212 304 A C 0.898 178.501 177.584 0.032 0.000 1.201 304 A CA -0.184 51.697 52.037 -0.259 0.000 0.843 304 A CB -0.570 18.369 19.000 -0.102 0.000 0.873 304 A HN 0.309 nan 8.150 nan 0.000 0.492 305 H N 0.214 119.356 119.070 0.120 0.000 2.848 305 H HA 0.262 4.817 4.556 -0.002 0.000 0.341 305 H C 1.456 176.848 175.328 0.105 0.000 1.060 305 H CA 0.481 56.603 56.048 0.123 0.000 1.444 305 H CB 1.131 30.983 29.762 0.149 0.000 1.446 305 H HN 0.180 nan 8.280 nan 0.000 0.583 306 A N 5.276 127.916 122.820 -0.300 0.000 2.032 306 A HA -0.277 4.042 4.320 -0.002 0.000 0.221 306 A C 1.995 179.627 177.584 0.080 0.000 1.165 306 A CA 1.480 53.459 52.037 -0.097 0.000 0.645 306 A CB -0.962 17.931 19.000 -0.178 0.000 0.807 306 A HN 0.865 nan 8.150 nan 0.000 0.453 307 Y N -0.476 119.879 120.300 0.091 0.000 2.241 307 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 307 Y C 0.972 176.711 175.900 -0.268 0.000 1.166 307 Y CA 1.475 59.466 58.100 -0.182 0.000 1.203 307 Y CB -0.338 37.834 38.460 -0.481 0.000 0.977 307 Y HN 0.326 nan 8.280 nan 0.000 0.529 308 F N -1.201 118.869 119.950 0.200 0.000 2.639 308 F HA 0.397 4.922 4.527 -0.002 0.000 0.300 308 F C 1.947 177.801 175.800 0.090 0.000 1.109 308 F CA 0.112 58.194 58.000 0.136 0.000 1.335 308 F CB -0.911 38.264 39.000 0.291 0.000 1.014 308 F HN 0.033 nan 8.300 nan 0.000 0.537 309 A N 0.219 123.133 122.820 0.156 0.000 1.997 309 A HA -0.319 4.000 4.320 -0.002 0.000 0.221 309 A C 2.240 179.817 177.584 -0.012 0.000 1.172 309 A CA 2.189 54.282 52.037 0.094 0.000 0.645 309 A CB -0.555 18.465 19.000 0.033 0.000 0.813 309 A HN 0.424 nan 8.150 nan 0.000 0.454 310 Q N -1.957 117.763 119.800 -0.133 0.000 2.230 310 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 310 Q C 1.178 176.803 176.000 -0.624 0.000 0.963 310 Q CA 1.825 57.380 55.803 -0.413 0.000 0.866 310 Q CB -0.305 28.080 28.738 -0.589 0.000 0.931 310 Q HN 0.754 nan 8.270 nan 0.000 0.452 311 Y N -2.025 118.185 120.300 -0.151 0.000 2.535 311 Y HA 0.221 4.770 4.550 -0.002 0.000 0.264 311 Y C 0.275 175.928 175.900 -0.412 0.000 1.087 311 Y CA -0.221 57.632 58.100 -0.411 0.000 1.285 311 Y CB -0.095 37.874 38.460 -0.818 0.000 1.200 311 Y HN 0.119 nan 8.280 nan 0.000 0.514 312 H N 1.928 120.936 119.070 -0.104 0.000 3.046 312 H HA 0.170 4.725 4.556 -0.002 0.000 0.303 312 H C -0.989 174.402 175.328 0.105 0.000 1.002 312 H CA -0.020 56.105 56.048 0.128 0.000 1.460 312 H CB 0.198 30.095 29.762 0.225 0.000 1.493 312 H HN 0.042 nan 8.280 nan 0.000 0.559 313 D N 6.854 127.204 120.400 -0.083 0.000 2.473 313 D HA 0.173 4.812 4.640 -0.002 0.000 0.253 313 D C -2.097 174.101 176.300 -0.171 0.000 1.233 313 D CA -2.208 51.683 54.000 -0.182 0.000 0.908 313 D CB 1.722 42.514 40.800 -0.014 0.000 1.170 313 D HN 0.374 nan 8.370 nan 0.000 0.558 314 P HA -0.012 nan 4.420 nan 0.000 0.230 314 P C 0.209 177.519 177.300 0.016 0.000 1.158 314 P CA 0.558 63.619 63.100 -0.066 0.000 0.769 314 P CB 0.620 32.291 31.700 -0.049 0.000 0.807 315 D N -0.476 119.920 120.400 -0.008 0.000 2.339 315 D HA 0.002 4.640 4.640 -0.002 0.000 0.217 315 D C 0.256 176.575 176.300 0.033 0.000 1.050 315 D CA 0.641 54.652 54.000 0.018 0.000 0.856 315 D CB 0.072 40.874 40.800 0.005 0.000 0.922 315 D HN 0.166 nan 8.370 nan 0.000 0.518 316 D N 0.595 121.025 120.400 0.050 0.000 2.952 316 D HA 0.075 4.714 4.640 -0.002 0.000 0.373 316 D C -0.708 175.653 176.300 0.101 0.000 1.360 316 D CA -0.149 53.888 54.000 0.061 0.000 0.788 316 D CB 0.021 40.853 40.800 0.054 0.000 1.192 316 D HN -0.132 nan 8.370 nan 0.000 0.462 317 E N 1.555 121.826 120.200 0.118 0.000 3.374 317 E HA 0.238 4.586 4.350 -0.002 0.000 0.223 317 E C -2.332 174.366 176.600 0.163 0.000 1.210 317 E CA -1.545 54.944 56.400 0.149 0.000 0.987 317 E CB 1.387 31.190 29.700 0.172 0.000 1.322 317 E HN 0.239 nan 8.360 nan 0.000 0.404 318 P HA 0.016 nan 4.420 nan 0.000 0.272 318 P C 0.118 177.601 177.300 0.305 0.000 1.230 318 P CA -0.281 62.944 63.100 0.208 0.000 0.788 318 P CB 1.014 32.818 31.700 0.175 0.000 0.949 319 V N -1.435 118.612 119.914 0.223 0.000 3.211 319 V HA 0.849 4.968 4.120 -0.002 0.000 0.319 319 V C 0.065 176.215 176.094 0.094 0.000 1.096 319 V CA -1.156 61.231 62.300 0.146 0.000 1.029 319 V CB 0.650 32.510 31.823 0.061 0.000 1.137 319 V HN 0.717 nan 8.190 nan 0.000 0.453 320 A N 0.492 123.168 122.820 -0.240 0.000 2.293 320 A HA 0.571 4.890 4.320 -0.002 0.000 0.302 320 A C -0.119 177.453 177.584 -0.020 0.000 1.119 320 A CA -0.569 51.255 52.037 -0.355 0.000 0.823 320 A CB 0.019 18.557 19.000 -0.770 0.000 1.097 320 A HN 0.954 nan 8.150 nan 0.000 0.491 321 D N 1.270 121.712 120.400 0.069 0.000 2.378 321 D HA 0.295 4.933 4.640 -0.002 0.000 0.238 321 D C -2.272 174.189 176.300 0.267 0.000 1.180 321 D CA -0.575 53.515 54.000 0.151 0.000 0.895 321 D CB -0.078 40.805 40.800 0.140 0.000 1.192 321 D HN 0.205 nan 8.370 nan 0.000 0.438 322 P HA -0.061 nan 4.420 nan 0.000 0.262 322 P C -0.800 176.612 177.300 0.187 0.000 1.182 322 P CA 0.370 63.563 63.100 0.155 0.000 0.761 322 P CB 0.062 31.825 31.700 0.105 0.000 0.795 323 Y N 3.342 123.582 120.300 -0.101 0.000 2.388 323 Y HA 0.259 4.808 4.550 -0.002 0.000 0.328 323 Y C -0.273 175.563 175.900 -0.107 0.000 0.963 323 Y CA -1.434 56.481 58.100 -0.307 0.000 1.240 323 Y CB 0.598 38.769 38.460 -0.482 0.000 1.118 323 Y HN 0.263 nan 8.280 nan 0.000 0.484 324 D N 5.706 125.910 120.400 -0.325 0.000 2.344 324 D HA 0.046 4.685 4.640 -0.002 0.000 0.253 324 D C -0.186 175.875 176.300 -0.398 0.000 1.255 324 D CA 0.134 53.985 54.000 -0.249 0.000 0.894 324 D CB 0.770 41.525 40.800 -0.074 0.000 1.067 324 D HN 0.821 nan 8.370 nan 0.000 0.492 325 Q N 1.648 121.231 119.800 -0.362 0.000 2.241 325 Q HA 0.123 4.461 4.340 -0.002 0.000 0.296 325 Q C 0.898 176.723 176.000 -0.292 0.000 0.889 325 Q CA -0.434 55.161 55.803 -0.347 0.000 1.089 325 Q CB 0.173 28.634 28.738 -0.461 0.000 1.195 325 Q HN 0.307 nan 8.270 nan 0.000 0.451 326 S N 0.651 116.303 115.700 -0.079 0.000 2.442 326 S HA -0.222 4.247 4.470 -0.002 0.000 0.236 326 S C 1.661 176.269 174.600 0.013 0.000 1.007 326 S CA 0.969 59.147 58.200 -0.037 0.000 0.965 326 S CB -0.917 62.293 63.200 0.017 0.000 0.773 326 S HN 0.662 nan 8.310 nan 0.000 0.504 327 F N 2.306 122.319 119.950 0.104 0.000 2.250 327 F HA 0.064 4.590 4.527 -0.002 0.000 0.301 327 F C 2.069 178.040 175.800 0.285 0.000 1.077 327 F CA 1.112 59.258 58.000 0.242 0.000 1.348 327 F CB -0.765 38.501 39.000 0.442 0.000 1.040 327 F HN 0.052 nan 8.300 nan 0.000 0.509 328 E N 0.844 120.655 120.200 -0.649 0.000 2.160 328 E HA -0.154 4.194 4.350 -0.002 0.000 0.195 328 E C 2.196 178.741 176.600 -0.093 0.000 0.991 328 E CA 1.409 57.548 56.400 -0.435 0.000 0.810 328 E CB -0.464 28.924 29.700 -0.521 0.000 0.742 328 E HN 0.511 nan 8.360 nan 0.000 0.466 329 S N 0.024 115.695 115.700 -0.049 0.000 2.562 329 S HA 0.021 4.490 4.470 -0.002 0.000 0.221 329 S C 0.965 175.609 174.600 0.073 0.000 0.975 329 S CA -0.119 58.086 58.200 0.008 0.000 0.918 329 S CB 0.266 63.458 63.200 -0.012 0.000 0.772 329 S HN 0.100 nan 8.310 nan 0.000 0.531 330 R N 2.152 122.743 120.500 0.150 0.000 2.297 330 R HA 0.168 4.507 4.340 -0.002 0.000 0.308 330 R C -1.415 175.020 176.300 0.225 0.000 1.029 330 R CA -0.327 55.861 56.100 0.146 0.000 0.929 330 R CB 0.432 30.807 30.300 0.125 0.000 1.046 330 R HN 0.052 nan 8.270 nan 0.000 0.461 331 D N 5.398 125.869 120.400 0.119 0.000 2.274 331 D HA 0.303 4.942 4.640 -0.002 0.000 0.239 331 D C -0.277 176.025 176.300 0.004 0.000 1.104 331 D CA -0.045 54.041 54.000 0.142 0.000 0.840 331 D CB 1.322 42.179 40.800 0.096 0.000 1.100 331 D HN 0.334 nan 8.370 nan 0.000 0.477 332 L N 1.254 122.465 121.223 -0.021 0.000 2.327 332 L HA 0.484 4.823 4.340 -0.002 0.000 0.258 332 L C 0.139 176.944 176.870 -0.110 0.000 1.024 332 L CA -1.064 53.578 54.840 -0.330 0.000 0.825 332 L CB 1.816 43.208 42.059 -1.111 0.000 1.386 332 L HN 0.054 nan 8.230 nan 0.000 0.417 333 L N 0.963 122.108 121.223 -0.130 0.000 2.468 333 L HA 0.286 4.624 4.340 -0.002 0.000 0.254 333 L C 1.365 178.289 176.870 0.090 0.000 1.171 333 L CA -0.370 54.475 54.840 0.009 0.000 0.809 333 L CB 0.687 42.731 42.059 -0.025 0.000 1.155 333 L HN 0.591 nan 8.230 nan 0.000 0.473 334 I N 0.166 120.826 120.570 0.151 0.000 2.163 334 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 334 I C 1.715 177.897 176.117 0.108 0.000 1.085 334 I CA 1.364 62.789 61.300 0.209 0.000 1.347 334 I CB -0.238 37.848 38.000 0.143 0.000 1.044 334 I HN 0.719 nan 8.210 nan 0.000 0.408 335 D N 0.645 121.049 120.400 0.007 0.000 2.218 335 D HA -0.149 4.489 4.640 -0.002 0.000 0.204 335 D C 2.103 178.358 176.300 -0.076 0.000 0.976 335 D CA 0.998 54.963 54.000 -0.058 0.000 0.853 335 D CB -0.097 40.664 40.800 -0.064 0.000 0.939 335 D HN 0.442 nan 8.370 nan 0.000 0.481 336 E N -0.590 119.547 120.200 -0.105 0.000 2.047 336 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 336 E C 2.078 178.551 176.600 -0.212 0.000 0.987 336 E CA 0.672 56.949 56.400 -0.205 0.000 0.799 336 E CB -0.177 29.329 29.700 -0.323 0.000 0.752 336 E HN 0.414 nan 8.360 nan 0.000 0.449 337 W N 1.659 122.922 121.300 -0.062 0.000 2.363 337 W HA -0.113 4.546 4.660 -0.002 0.000 0.296 337 W C 2.463 178.988 176.519 0.010 0.000 1.212 337 W CA 0.646 57.956 57.345 -0.059 0.000 1.260 337 W CB 0.048 29.544 29.460 0.061 0.000 1.131 337 W HN -0.001 nan 8.180 nan 0.000 0.530 338 K N 0.174 120.656 120.400 0.137 0.000 2.057 338 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 338 K C 2.336 178.961 176.600 0.041 0.000 1.050 338 K CA 1.686 57.845 56.287 -0.214 0.000 0.935 338 K CB -0.482 31.622 32.500 -0.659 0.000 0.715 338 K HN -0.009 nan 8.250 nan 0.000 0.439 339 S N 0.702 116.413 115.700 0.019 0.000 2.368 339 S HA -0.080 4.389 4.470 -0.002 0.000 0.225 339 S C 1.959 176.631 174.600 0.120 0.000 1.030 339 S CA 0.963 59.202 58.200 0.066 0.000 0.999 339 S CB -0.248 62.947 63.200 -0.009 0.000 0.844 339 S HN 0.344 nan 8.310 nan 0.000 0.459 340 L N 0.767 122.022 121.223 0.055 0.000 2.042 340 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 340 L C 2.773 179.829 176.870 0.309 0.000 1.076 340 L CA 1.722 56.602 54.840 0.067 0.000 0.749 340 L CB -1.132 40.763 42.059 -0.274 0.000 0.893 340 L HN 0.356 nan 8.230 nan 0.000 0.432 341 T N -1.508 113.307 114.554 0.436 0.000 2.746 341 T HA -0.247 4.102 4.350 -0.002 0.000 0.267 341 T C 1.698 176.625 174.700 0.379 0.000 1.039 341 T CA 1.321 63.760 62.100 0.565 0.000 1.142 341 T CB -0.396 68.930 68.868 0.763 0.000 0.866 341 T HN 0.262 nan 8.240 nan 0.000 0.444 342 Y N 2.449 122.828 120.300 0.132 0.000 2.128 342 Y HA -0.206 4.343 4.550 -0.001 0.000 0.284 342 Y C 2.070 177.897 175.900 -0.122 0.000 1.154 342 Y CA 1.447 59.378 58.100 -0.282 0.000 1.149 342 Y CB -0.558 37.656 38.460 -0.409 0.000 0.976 342 Y HN 0.144 nan 8.280 nan 0.000 0.505 343 D N -0.093 120.305 120.400 -0.004 0.000 2.149 343 D HA -0.172 4.467 4.640 -0.002 0.000 0.198 343 D C 2.028 178.308 176.300 -0.033 0.000 0.990 343 D CA 1.579 55.554 54.000 -0.043 0.000 0.839 343 D CB -0.140 40.693 40.800 0.055 0.000 0.948 343 D HN 0.487 nan 8.370 nan 0.000 0.460 344 E N 0.220 120.454 120.200 0.057 0.000 2.152 344 E HA -0.055 4.293 4.350 -0.002 0.000 0.192 344 E C 2.447 179.078 176.600 0.052 0.000 0.983 344 E CA 0.152 56.600 56.400 0.080 0.000 0.818 344 E CB -0.078 29.693 29.700 0.117 0.000 0.758 344 E HN 0.165 nan 8.360 nan 0.000 0.467 345 V N 2.166 122.070 119.914 -0.016 0.000 2.255 345 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 345 V C 2.412 178.466 176.094 -0.066 0.000 1.051 345 V CA 1.334 63.605 62.300 -0.048 0.000 1.018 345 V CB -0.410 31.346 31.823 -0.111 0.000 0.641 345 V HN 0.223 nan 8.190 nan 0.000 0.445 346 I N 1.254 121.674 120.570 -0.250 0.000 2.335 346 I HA -0.170 3.999 4.170 -0.002 0.000 0.251 346 I C 2.446 178.530 176.117 -0.056 0.000 1.129 346 I CA 2.310 63.476 61.300 -0.224 0.000 1.402 346 I CB -1.210 36.540 38.000 -0.416 0.000 1.069 346 I HN 0.575 nan 8.210 nan 0.000 0.424 347 S N -0.360 115.333 115.700 -0.012 0.000 2.575 347 S HA 0.002 4.471 4.470 -0.002 0.000 0.215 347 S C 0.712 175.357 174.600 0.075 0.000 0.966 347 S CA -0.510 57.706 58.200 0.026 0.000 0.911 347 S CB -0.779 62.434 63.200 0.022 0.000 0.780 347 S HN 0.210 nan 8.310 nan 0.000 0.514 348 F N 2.879 122.823 119.950 -0.010 0.000 2.572 348 F HA 0.426 4.952 4.527 -0.002 0.000 0.370 348 F C -0.412 175.397 175.800 0.015 0.000 1.103 348 F CA -0.209 57.798 58.000 0.012 0.000 1.286 348 F CB 0.667 39.682 39.000 0.025 0.000 1.105 348 F HN -0.053 nan 8.300 nan 0.000 0.583 349 V N 7.901 127.265 119.914 -0.916 0.000 2.531 349 V HA 0.346 4.465 4.120 -0.002 0.000 0.301 349 V C -1.981 173.462 176.094 -1.084 0.000 1.034 349 V CA -1.695 60.186 62.300 -0.699 0.000 0.865 349 V CB 1.486 33.110 31.823 -0.331 0.000 0.995 349 V HN 0.703 nan 8.190 nan 0.000 0.424 350 P HA 0.237 nan 4.420 nan 0.000 0.269 350 P C -2.534 174.657 177.300 -0.181 0.000 1.215 350 P CA -0.976 61.959 63.100 -0.274 0.000 0.780 350 P CB -0.236 31.476 31.700 0.021 0.000 0.898 351 P HA 0.211 nan 4.420 nan 0.000 0.270 351 P C -2.244 175.041 177.300 -0.024 0.000 1.223 351 P CA -0.770 62.312 63.100 -0.030 0.000 0.785 351 P CB -0.912 30.804 31.700 0.027 0.000 0.923 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 352 P CB 0.000 31.687 31.700 -0.022 0.000 0.726