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 2wbe_1_C DATA FIRST_RESID 1 DATA SEQUENCE QKKSNQNIQV YVRVRPLNSR ERCIRSAEVV DVVGPREVVT RHTLDSKLTK DATA SEQUENCE KFTFDRSFGP ESKQCDVYSV VVSPLIEEVL NGYNCTVFAY GQTGTGKTHT DATA SEQUENCE MVGNETAELK SSWEDDSDIG IIPRALSHLF DELRMMEVEY TMRISYLELY DATA SEQUENCE NEELCDLLST DDTTKIRIFD DSTKKGSVII QGLEEIPVHS KDDVYKLLEK DATA SEQUENCE GKERRKTATT LMNAQSSRSH TVFSIVVHIR ENGIEGEDML KIGKLNLVDL DATA SEQUENCE AGSXXXXXXX XXXXXXXXXX XXXNQSLLTL GRVITALVDR APHVPYRESK DATA SEQUENCE LTRLLQESLG GRTKTSIIAT ISPGHKDIEE TLSTLEYAHR AKNIQNKPEV DATA SEQUENCE NQKLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.028 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 K N -0.627 119.796 120.400 0.038 0.000 2.258 2 K HA 0.776 5.094 4.320 -0.002 0.000 0.236 2 K C -0.609 176.023 176.600 0.054 0.000 1.008 2 K CA -1.157 55.151 56.287 0.035 0.000 0.869 2 K CB 1.277 33.794 32.500 0.027 0.000 1.171 2 K HN -0.183 nan 8.250 nan 0.000 0.447 3 K N 0.633 121.062 120.400 0.048 0.000 2.237 3 K HA 0.273 4.592 4.320 -0.002 0.000 0.270 3 K C -0.666 175.966 176.600 0.053 0.000 1.015 3 K CA -0.198 56.127 56.287 0.064 0.000 0.949 3 K CB 1.365 33.895 32.500 0.049 0.000 0.976 3 K HN 0.583 nan 8.250 nan 0.000 0.472 4 S N 0.582 116.316 115.700 0.057 0.000 2.632 4 S HA 0.453 4.922 4.470 -0.002 0.000 0.289 4 S C -0.896 173.711 174.600 0.012 0.000 1.115 4 S CA -1.077 57.139 58.200 0.026 0.000 0.889 4 S CB 1.319 64.527 63.200 0.013 0.000 1.116 4 S HN 0.587 nan 8.310 nan 0.000 0.486 5 N N 0.999 119.697 118.700 -0.002 0.000 2.399 5 N HA 0.513 5.252 4.740 -0.002 0.000 0.295 5 N C -1.192 174.303 175.510 -0.026 0.000 1.048 5 N CA -0.705 52.340 53.050 -0.010 0.000 0.886 5 N CB 0.951 39.433 38.487 -0.008 0.000 1.185 5 N HN 0.330 nan 8.380 nan 0.000 0.487 6 Q N 1.325 121.105 119.800 -0.034 0.000 2.416 6 Q HA 0.376 4.714 4.340 -0.002 0.000 0.281 6 Q C -1.224 174.748 176.000 -0.047 0.000 1.067 6 Q CA -0.771 55.003 55.803 -0.049 0.000 0.809 6 Q CB 2.033 30.728 28.738 -0.072 0.000 1.418 6 Q HN 0.548 nan 8.270 nan 0.000 0.411 7 N N 0.341 119.008 118.700 -0.055 0.000 2.493 7 N HA 0.428 5.167 4.740 -0.002 0.000 0.275 7 N C -0.212 175.256 175.510 -0.069 0.000 1.186 7 N CA -0.381 52.632 53.050 -0.062 0.000 0.978 7 N CB 0.829 39.273 38.487 -0.072 0.000 1.184 7 N HN 0.385 nan 8.380 nan 0.000 0.487 8 I N 1.446 121.971 120.570 -0.075 0.000 2.533 8 I HA -0.009 4.159 4.170 -0.002 0.000 0.284 8 I C 0.539 176.590 176.117 -0.110 0.000 1.109 8 I CA 0.043 61.290 61.300 -0.087 0.000 1.412 8 I CB 0.316 38.259 38.000 -0.096 0.000 1.396 8 I HN 0.248 nan 8.210 nan 0.000 0.543 9 Q N 4.950 124.684 119.800 -0.110 0.000 2.293 9 Q HA 0.507 4.846 4.340 -0.002 0.000 0.251 9 Q C -1.004 174.860 176.000 -0.225 0.000 0.930 9 Q CA -0.464 55.235 55.803 -0.173 0.000 0.893 9 Q CB 2.144 30.819 28.738 -0.104 0.000 1.215 9 Q HN 0.427 nan 8.270 nan 0.000 0.425 10 V N 2.871 122.573 119.914 -0.354 0.000 2.709 10 V HA 0.459 4.578 4.120 -0.002 0.000 0.308 10 V C -1.309 174.484 176.094 -0.501 0.000 1.062 10 V CA -0.841 61.294 62.300 -0.275 0.000 0.901 10 V CB 1.127 32.897 31.823 -0.089 0.000 1.003 10 V HN 0.640 nan 8.190 nan 0.000 0.425 11 Y N 2.091 122.338 120.300 -0.089 0.000 2.545 11 Y HA 0.763 5.311 4.550 -0.002 0.000 0.348 11 Y C -0.195 175.590 175.900 -0.193 0.000 1.002 11 Y CA -1.059 56.992 58.100 -0.081 0.000 1.039 11 Y CB 2.356 40.895 38.460 0.133 0.000 1.271 11 Y HN 0.353 nan 8.280 nan 0.000 0.467 12 V N 2.874 122.748 119.914 -0.066 0.000 2.555 12 V HA 0.572 4.691 4.120 -0.002 0.000 0.302 12 V C -0.673 175.501 176.094 0.133 0.000 1.038 12 V CA -1.030 61.209 62.300 -0.102 0.000 0.887 12 V CB 1.860 33.516 31.823 -0.278 0.000 0.991 12 V HN 0.715 nan 8.190 nan 0.000 0.434 13 R N 3.071 123.668 120.500 0.162 0.000 2.480 13 R HA 0.748 5.086 4.340 -0.002 0.000 0.306 13 R C -1.761 174.611 176.300 0.120 0.000 0.958 13 R CA -0.412 55.821 56.100 0.221 0.000 0.861 13 R CB 2.002 32.424 30.300 0.204 0.000 1.171 13 R HN 0.550 nan 8.270 nan 0.000 0.445 14 V N 5.574 125.556 119.914 0.114 0.000 2.427 14 V HA 0.420 4.538 4.120 -0.002 0.000 0.286 14 V C 0.312 176.432 176.094 0.044 0.000 1.034 14 V CA -0.773 61.567 62.300 0.067 0.000 0.893 14 V CB 1.337 33.200 31.823 0.067 0.000 0.982 14 V HN 0.804 nan 8.190 nan 0.000 0.452 15 R N 5.561 126.065 120.500 0.006 0.000 2.543 15 R HA 0.590 4.929 4.340 -0.002 0.000 0.268 15 R C -2.672 173.613 176.300 -0.025 0.000 1.067 15 R CA -1.756 54.320 56.100 -0.039 0.000 1.142 15 R CB 0.428 30.676 30.300 -0.087 0.000 1.110 15 R HN 0.364 nan 8.270 nan 0.000 0.549 16 P HA 0.085 nan 4.420 nan 0.000 0.274 16 P C -0.265 177.021 177.300 -0.022 0.000 1.246 16 P CA -0.387 62.701 63.100 -0.019 0.000 0.795 16 P CB 0.568 32.256 31.700 -0.020 0.000 1.006 17 L N 2.176 123.395 121.223 -0.006 0.000 2.453 17 L HA 0.110 4.449 4.340 -0.002 0.000 0.272 17 L C 1.164 178.026 176.870 -0.014 0.000 1.182 17 L CA -0.051 54.785 54.840 -0.006 0.000 0.858 17 L CB -0.304 41.760 42.059 0.008 0.000 1.120 17 L HN 0.344 nan 8.230 nan 0.000 0.474 18 N N 0.768 119.456 118.700 -0.020 0.000 2.413 18 N HA 0.150 4.889 4.740 -0.002 0.000 0.266 18 N C 0.698 176.201 175.510 -0.011 0.000 1.238 18 N CA -0.506 52.532 53.050 -0.020 0.000 0.972 18 N CB 0.902 39.374 38.487 -0.025 0.000 1.210 18 N HN 0.414 nan 8.380 nan 0.000 0.547 19 S N 0.203 115.898 115.700 -0.009 0.000 2.555 19 S HA -0.086 4.383 4.470 -0.002 0.000 0.230 19 S C 1.810 176.406 174.600 -0.006 0.000 0.978 19 S CA 0.127 58.324 58.200 -0.004 0.000 0.934 19 S CB -0.072 63.127 63.200 -0.002 0.000 0.766 19 S HN 0.458 nan 8.310 nan 0.000 0.533 20 R N 2.619 123.112 120.500 -0.011 0.000 2.097 20 R HA -0.109 4.230 4.340 -0.002 0.000 0.236 20 R C 1.304 177.596 176.300 -0.015 0.000 1.135 20 R CA 1.839 57.930 56.100 -0.015 0.000 0.934 20 R CB -1.184 29.103 30.300 -0.022 0.000 0.846 20 R HN 0.419 nan 8.270 nan 0.000 0.431 21 E N 0.187 120.377 120.200 -0.016 0.000 2.216 21 E HA 0.051 4.400 4.350 -0.002 0.000 0.192 21 E C 2.308 178.910 176.600 0.004 0.000 0.988 21 E CA 0.373 56.764 56.400 -0.015 0.000 0.834 21 E CB -0.007 29.678 29.700 -0.024 0.000 0.772 21 E HN 0.366 nan 8.360 nan 0.000 0.479 22 R N 0.243 120.746 120.500 0.006 0.000 2.073 22 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 22 R C 2.403 178.712 176.300 0.014 0.000 1.134 22 R CA 1.553 57.661 56.100 0.013 0.000 0.952 22 R CB -0.534 29.771 30.300 0.009 0.000 0.850 22 R HN 0.246 nan 8.270 nan 0.000 0.433 23 C N 0.932 120.237 119.300 0.008 0.000 2.429 23 C HA -0.061 4.398 4.460 -0.002 0.000 0.277 23 C C 2.613 177.611 174.990 0.012 0.000 1.262 23 C CA 0.562 59.585 59.018 0.008 0.000 1.733 23 C CB -0.925 26.817 27.740 0.003 0.000 2.010 23 C HN 0.577 nan 8.230 nan 0.000 0.483 24 I N -0.750 119.827 120.570 0.010 0.000 2.567 24 I HA -0.001 4.167 4.170 -0.002 0.000 0.257 24 I C 1.470 177.610 176.117 0.039 0.000 1.184 24 I CA 1.559 62.868 61.300 0.016 0.000 1.451 24 I CB -0.457 37.542 38.000 -0.002 0.000 1.089 24 I HN 0.250 nan 8.210 nan 0.000 0.441 25 R N 1.347 121.872 120.500 0.042 0.000 3.644 25 R HA -0.126 4.213 4.340 -0.002 0.000 0.308 25 R C -0.462 175.902 176.300 0.106 0.000 1.161 25 R CA 0.725 56.859 56.100 0.057 0.000 0.819 25 R CB -2.622 27.706 30.300 0.047 0.000 1.363 25 R HN 0.598 nan 8.270 nan 0.000 0.479 26 S N -0.330 115.440 115.700 0.117 0.000 2.584 26 S HA 0.661 5.130 4.470 -0.002 0.000 0.270 26 S C 0.517 175.240 174.600 0.206 0.000 1.346 26 S CA -0.010 58.328 58.200 0.229 0.000 1.018 26 S CB 1.298 64.538 63.200 0.067 0.000 0.899 26 S HN 0.560 nan 8.310 nan 0.000 0.542 27 A N 1.146 124.147 122.820 0.302 0.000 2.337 27 A HA 0.597 4.916 4.320 -0.002 0.000 0.331 27 A C -0.330 177.330 177.584 0.127 0.000 1.137 27 A CA -0.698 51.412 52.037 0.121 0.000 0.807 27 A CB 0.653 19.658 19.000 0.008 0.000 1.250 27 A HN 0.735 nan 8.150 nan 0.000 0.468 28 E N 1.519 121.765 120.200 0.075 0.000 2.070 28 E HA 0.328 4.677 4.350 -0.002 0.000 0.282 28 E C 0.360 177.000 176.600 0.067 0.000 1.104 28 E CA -0.156 56.284 56.400 0.067 0.000 0.876 28 E CB 0.498 30.228 29.700 0.050 0.000 1.055 28 E HN 0.311 nan 8.360 nan 0.000 0.401 29 V N 4.347 124.309 119.914 0.080 0.000 2.719 29 V HA -0.069 4.050 4.120 -0.002 0.000 0.252 29 V C 0.653 176.792 176.094 0.076 0.000 1.065 29 V CA 0.502 62.850 62.300 0.080 0.000 1.086 29 V CB -0.114 31.766 31.823 0.095 0.000 0.700 29 V HN 0.505 nan 8.190 nan 0.000 0.467 30 V N 1.659 121.616 119.914 0.072 0.000 2.572 30 V HA 0.231 4.350 4.120 -0.002 0.000 0.291 30 V C -0.349 175.788 176.094 0.072 0.000 1.039 30 V CA 0.116 62.462 62.300 0.076 0.000 1.055 30 V CB 0.953 32.817 31.823 0.070 0.000 0.969 30 V HN 0.441 nan 8.190 nan 0.000 0.482 31 D N 2.654 123.101 120.400 0.079 0.000 2.896 31 D HA 0.528 5.166 4.640 -0.002 0.000 0.241 31 D C -1.145 175.196 176.300 0.069 0.000 1.188 31 D CA -0.248 53.792 54.000 0.066 0.000 0.879 31 D CB 2.204 43.039 40.800 0.059 0.000 1.553 31 D HN 0.425 nan 8.370 nan 0.000 0.515 32 V N 3.984 123.934 119.914 0.059 0.000 2.630 32 V HA 0.776 4.894 4.120 -0.002 0.000 0.305 32 V C -0.774 175.347 176.094 0.044 0.000 1.046 32 V CA -0.426 61.910 62.300 0.059 0.000 0.934 32 V CB 1.674 33.531 31.823 0.058 0.000 1.003 32 V HN 0.483 nan 8.190 nan 0.000 0.451 33 V N 4.107 124.045 119.914 0.040 0.000 2.588 33 V HA 1.036 5.155 4.120 -0.002 0.000 0.304 33 V C 0.278 176.385 176.094 0.022 0.000 1.042 33 V CA 0.075 62.391 62.300 0.026 0.000 0.877 33 V CB 0.555 32.388 31.823 0.017 0.000 0.996 33 V HN 2.087 nan 8.190 nan 0.000 0.425 34 G N 5.496 114.306 108.800 0.016 0.000 2.806 34 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.236 34 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.236 34 G C -1.455 173.453 174.900 0.013 0.000 1.387 34 G CA 0.087 45.195 45.100 0.012 0.000 0.884 34 G HN 0.823 nan 8.290 nan 0.000 0.560 35 P HA 0.117 nan 4.420 nan 0.000 0.245 35 P C 1.037 178.324 177.300 -0.022 0.000 1.206 35 P CA 0.843 63.938 63.100 -0.009 0.000 0.781 35 P CB 0.228 31.925 31.700 -0.005 0.000 0.994 36 R N -0.882 119.620 120.500 0.004 0.000 2.566 36 R HA 0.297 4.636 4.340 -0.002 0.000 0.388 36 R C 0.296 176.633 176.300 0.062 0.000 0.989 36 R CA -0.096 56.018 56.100 0.023 0.000 1.164 36 R CB 1.073 31.379 30.300 0.010 0.000 1.459 36 R HN 0.144 nan 8.270 nan 0.000 0.553 37 E N 0.698 120.934 120.200 0.060 0.000 2.317 37 E HA 0.488 4.837 4.350 -0.002 0.000 0.270 37 E C -1.421 175.247 176.600 0.113 0.000 0.885 37 E CA -0.833 55.614 56.400 0.078 0.000 0.760 37 E CB 2.348 32.062 29.700 0.024 0.000 1.227 37 E HN -0.184 nan 8.360 nan 0.000 0.434 38 V N 3.208 123.228 119.914 0.175 0.000 2.876 38 V HA 0.509 4.627 4.120 -0.002 0.000 0.312 38 V C -0.696 175.520 176.094 0.203 0.000 1.085 38 V CA -0.786 61.620 62.300 0.178 0.000 0.945 38 V CB 1.912 33.858 31.823 0.205 0.000 1.017 38 V HN 0.558 nan 8.190 nan 0.000 0.428 39 V N 0.829 120.836 119.914 0.155 0.000 2.656 39 V HA 0.969 5.088 4.120 -0.002 0.000 0.307 39 V C -0.347 175.839 176.094 0.153 0.000 1.051 39 V CA -0.435 61.958 62.300 0.155 0.000 0.893 39 V CB 1.838 33.715 31.823 0.090 0.000 0.999 39 V HN 1.004 nan 8.190 nan 0.000 0.426 40 T N 1.681 116.344 114.554 0.183 0.000 2.890 40 T HA 0.864 5.212 4.350 -0.002 0.000 0.295 40 T C -0.624 174.162 174.700 0.143 0.000 0.993 40 T CA -0.601 61.589 62.100 0.149 0.000 0.979 40 T CB 1.291 70.244 68.868 0.142 0.000 0.967 40 T HN 1.326 nan 8.240 nan 0.000 0.441 41 R N 2.496 123.074 120.500 0.129 0.000 5.084 41 R HA 0.189 4.528 4.340 -0.002 0.000 0.244 41 R C -0.687 175.737 176.300 0.207 0.000 0.947 41 R CA -0.377 55.809 56.100 0.143 0.000 1.334 41 R CB 0.314 30.707 30.300 0.156 0.000 1.209 41 R HN 0.970 nan 8.270 nan 0.000 0.675 42 H N -0.566 118.520 119.070 0.027 0.000 1.452 42 H HA -0.214 4.341 4.556 -0.002 0.000 0.090 42 H C -0.262 175.072 175.328 0.010 0.000 1.049 42 H CA 1.416 57.471 56.048 0.013 0.000 1.901 42 H CB -1.065 28.703 29.762 0.010 0.000 2.257 42 H HN 0.681 nan 8.280 nan 0.000 0.961 43 T N 1.103 115.775 114.554 0.195 0.000 2.663 43 T HA 0.147 4.496 4.350 -0.002 0.000 0.325 43 T C 2.139 176.883 174.700 0.073 0.000 1.059 43 T CA 0.471 62.628 62.100 0.094 0.000 1.039 43 T CB 0.006 68.924 68.868 0.084 0.000 0.996 43 T HN 0.338 nan 8.240 nan 0.000 0.539 44 L N 0.306 121.558 121.223 0.049 0.000 2.131 44 L HA 0.018 4.357 4.340 -0.002 0.000 0.210 44 L C 1.685 178.588 176.870 0.054 0.000 1.092 44 L CA 0.803 55.672 54.840 0.048 0.000 0.759 44 L CB -0.512 41.569 42.059 0.037 0.000 0.903 44 L HN 0.660 nan 8.230 nan 0.000 0.435 45 D N -0.168 120.262 120.400 0.050 0.000 2.363 45 D HA -0.097 4.542 4.640 -0.002 0.000 0.240 45 D C 0.977 177.307 176.300 0.050 0.000 1.236 45 D CA 0.257 54.283 54.000 0.043 0.000 0.927 45 D CB 1.449 42.269 40.800 0.033 0.000 1.150 45 D HN -0.143 nan 8.370 nan 0.000 0.458 46 S N 0.470 116.194 115.700 0.040 0.000 2.653 46 S HA -0.056 4.413 4.470 -0.002 0.000 0.233 46 S C 0.380 174.996 174.600 0.027 0.000 0.970 46 S CA 0.215 58.439 58.200 0.039 0.000 0.947 46 S CB -0.124 63.093 63.200 0.029 0.000 0.771 46 S HN 0.186 nan 8.310 nan 0.000 0.538 47 K N 1.488 121.902 120.400 0.023 0.000 2.218 47 K HA 0.173 4.492 4.320 -0.002 0.000 0.276 47 K C 0.165 176.760 176.600 -0.009 0.000 1.022 47 K CA -0.575 55.706 56.287 -0.010 0.000 0.946 47 K CB 0.594 33.075 32.500 -0.031 0.000 1.000 47 K HN 0.259 nan 8.250 nan 0.000 0.468 48 L N 1.610 122.793 121.223 -0.067 0.000 3.826 48 L HA -0.264 4.075 4.340 -0.002 0.000 0.566 48 L C -0.540 176.356 176.870 0.044 0.000 1.217 48 L CA 1.092 55.880 54.840 -0.087 0.000 0.823 48 L CB -1.535 40.307 42.059 -0.361 0.000 1.381 48 L HN 0.960 nan 8.230 nan 0.000 0.825 49 T N -0.903 113.673 114.554 0.037 0.000 2.864 49 T HA 0.686 5.035 4.350 -0.002 0.000 0.289 49 T C 0.012 174.728 174.700 0.027 0.000 1.082 49 T CA -1.042 61.101 62.100 0.070 0.000 1.009 49 T CB 1.714 70.630 68.868 0.080 0.000 1.234 49 T HN 0.404 nan 8.240 nan 0.000 0.526 50 K N 0.481 120.909 120.400 0.046 0.000 2.126 50 K HA 0.469 4.787 4.320 -0.002 0.000 0.257 50 K C -0.363 176.171 176.600 -0.109 0.000 1.007 50 K CA -0.649 55.595 56.287 -0.072 0.000 0.928 50 K CB 0.686 33.141 32.500 -0.074 0.000 1.013 50 K HN 0.456 nan 8.250 nan 0.000 0.473 51 K N 1.792 122.000 120.400 -0.321 0.000 2.292 51 K HA 0.361 4.679 4.320 -0.002 0.000 0.257 51 K C -1.194 175.087 176.600 -0.532 0.000 0.940 51 K CA -0.475 55.665 56.287 -0.246 0.000 0.811 51 K CB 0.989 33.381 32.500 -0.180 0.000 1.120 51 K HN 0.275 nan 8.250 nan 0.000 0.428 52 F N 0.632 120.515 119.950 -0.111 0.000 2.482 52 F HA 0.312 4.838 4.527 -0.002 0.000 0.331 52 F C 0.505 176.107 175.800 -0.330 0.000 1.115 52 F CA -0.676 57.176 58.000 -0.246 0.000 0.955 52 F CB 2.369 41.313 39.000 -0.093 0.000 1.136 52 F HN 0.272 nan 8.300 nan 0.000 0.452 53 T N 4.094 118.418 114.554 -0.383 0.000 2.807 53 T HA 0.728 5.077 4.350 -0.002 0.000 0.279 53 T C -1.012 173.327 174.700 -0.602 0.000 0.993 53 T CA -0.194 61.716 62.100 -0.316 0.000 0.970 53 T CB 0.334 69.093 68.868 -0.183 0.000 0.950 53 T HN 0.331 nan 8.240 nan 0.000 0.441 54 F N 1.310 121.267 119.950 0.011 0.000 2.691 54 F HA 0.438 4.964 4.527 -0.002 0.000 0.334 54 F C 1.426 177.140 175.800 -0.142 0.000 1.107 54 F CA -1.004 56.958 58.000 -0.063 0.000 0.991 54 F CB 0.961 39.918 39.000 -0.070 0.000 1.400 54 F HN 0.427 nan 8.300 nan 0.000 0.503 55 D N 0.054 120.423 120.400 -0.052 0.000 2.117 55 D HA -0.053 4.585 4.640 -0.002 0.000 0.197 55 D C 0.539 176.795 176.300 -0.073 0.000 0.987 55 D CA 1.686 55.555 54.000 -0.219 0.000 0.829 55 D CB 0.261 40.670 40.800 -0.652 0.000 0.961 55 D HN 0.089 nan 8.370 nan 0.000 0.460 56 R N -0.803 119.686 120.500 -0.018 0.000 2.663 56 R HA 0.297 4.636 4.340 -0.002 0.000 0.267 56 R C -1.145 175.070 176.300 -0.142 0.000 1.038 56 R CA -0.503 55.590 56.100 -0.011 0.000 0.886 56 R CB 2.066 32.334 30.300 -0.052 0.000 1.249 56 R HN 0.023 nan 8.270 nan 0.000 0.463 57 S N 1.264 116.801 115.700 -0.272 0.000 2.519 57 S HA 0.720 5.188 4.470 -0.002 0.000 0.309 57 S C -0.807 173.582 174.600 -0.352 0.000 1.100 57 S CA -0.664 57.422 58.200 -0.190 0.000 1.059 57 S CB 0.923 64.136 63.200 0.022 0.000 1.008 57 S HN 0.307 nan 8.310 nan 0.000 0.478 58 F N 1.848 121.854 119.950 0.094 0.000 2.444 58 F HA 0.681 5.207 4.527 -0.002 0.000 0.342 58 F C 1.116 176.947 175.800 0.053 0.000 1.121 58 F CA -0.394 57.644 58.000 0.063 0.000 0.997 58 F CB 1.648 40.673 39.000 0.041 0.000 1.130 58 F HN 0.921 nan 8.300 nan 0.000 0.454 59 G N 2.784 111.714 108.800 0.218 0.000 2.580 59 G HA2 0.343 4.301 3.960 -0.002 0.000 0.278 59 G HA3 0.343 4.301 3.960 -0.002 0.000 0.278 59 G C -1.714 173.261 174.900 0.124 0.000 1.212 59 G CA -1.304 43.878 45.100 0.138 0.000 0.939 59 G HN 0.423 nan 8.290 nan 0.000 0.513 60 P HA -0.161 nan 4.420 nan 0.000 0.219 60 P C 1.314 178.643 177.300 0.048 0.000 1.146 60 P CA 1.598 64.729 63.100 0.051 0.000 0.808 60 P CB 0.103 31.823 31.700 0.033 0.000 0.779 61 E N -0.228 120.008 120.200 0.060 0.000 2.150 61 E HA -0.067 4.282 4.350 -0.002 0.000 0.193 61 E C 1.047 177.681 176.600 0.057 0.000 0.985 61 E CA 0.160 56.592 56.400 0.053 0.000 0.814 61 E CB -0.744 28.990 29.700 0.055 0.000 0.752 61 E HN 0.012 nan 8.360 nan 0.000 0.466 62 S N 1.160 116.908 115.700 0.080 0.000 2.563 62 S HA -0.044 4.424 4.470 -0.002 0.000 0.294 62 S C 0.022 174.632 174.600 0.017 0.000 1.279 62 S CA -0.285 57.955 58.200 0.066 0.000 1.069 62 S CB 0.448 63.715 63.200 0.111 0.000 0.828 62 S HN 0.318 nan 8.310 nan 0.000 0.497 63 K N 2.972 123.371 120.400 -0.002 0.000 2.107 63 K HA 0.213 4.532 4.320 -0.002 0.000 0.251 63 K C 1.395 177.966 176.600 -0.049 0.000 1.012 63 K CA -0.628 55.655 56.287 -0.007 0.000 0.920 63 K CB 0.375 32.873 32.500 -0.004 0.000 1.033 63 K HN 0.646 nan 8.250 nan 0.000 0.478 64 Q N 0.477 120.259 119.800 -0.031 0.000 2.084 64 Q HA -0.175 4.163 4.340 -0.002 0.000 0.202 64 Q C 2.183 178.142 176.000 -0.069 0.000 0.978 64 Q CA 1.902 57.668 55.803 -0.062 0.000 0.844 64 Q CB -0.609 28.081 28.738 -0.081 0.000 0.898 64 Q HN 0.871 nan 8.270 nan 0.000 0.426 65 C N 0.486 119.755 119.300 -0.051 0.000 2.425 65 C HA -0.095 4.364 4.460 -0.002 0.000 0.277 65 C C 1.989 176.968 174.990 -0.019 0.000 1.280 65 C CA 0.562 59.565 59.018 -0.026 0.000 1.744 65 C CB -0.889 26.836 27.740 -0.025 0.000 1.989 65 C HN 0.300 nan 8.230 nan 0.000 0.491 66 D N 1.483 121.842 120.400 -0.067 0.000 2.117 66 D HA -0.087 4.552 4.640 -0.002 0.000 0.197 66 D C 2.432 178.588 176.300 -0.240 0.000 0.987 66 D CA 1.561 55.505 54.000 -0.094 0.000 0.829 66 D CB -0.474 40.282 40.800 -0.074 0.000 0.961 66 D HN 0.468 nan 8.370 nan 0.000 0.460 67 V N 0.558 120.229 119.914 -0.405 0.000 2.343 67 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 67 V C 2.218 178.106 176.094 -0.344 0.000 1.051 67 V CA 1.410 63.315 62.300 -0.660 0.000 1.036 67 V CB -0.694 30.793 31.823 -0.561 0.000 0.654 67 V HN 0.174 nan 8.190 nan 0.000 0.451 68 Y N 0.850 120.991 120.300 -0.265 0.000 2.145 68 Y HA -0.252 4.296 4.550 -0.002 0.000 0.286 68 Y C 2.941 178.729 175.900 -0.187 0.000 1.145 68 Y CA 2.009 59.991 58.100 -0.197 0.000 1.148 68 Y CB -0.404 37.962 38.460 -0.158 0.000 0.981 68 Y HN 0.210 nan 8.280 nan 0.000 0.507 69 S N -0.971 114.685 115.700 -0.073 0.000 2.368 69 S HA -0.159 4.310 4.470 -0.002 0.000 0.225 69 S C 1.991 176.480 174.600 -0.185 0.000 1.030 69 S CA 1.532 59.659 58.200 -0.122 0.000 0.999 69 S CB -0.823 62.370 63.200 -0.013 0.000 0.844 69 S HN 0.297 nan 8.310 nan 0.000 0.459 70 V N 0.887 120.712 119.914 -0.148 0.000 2.229 70 V HA -0.073 4.045 4.120 -0.002 0.000 0.243 70 V C 2.391 178.351 176.094 -0.224 0.000 1.042 70 V CA 1.932 64.169 62.300 -0.104 0.000 1.000 70 V CB -0.869 30.985 31.823 0.053 0.000 0.637 70 V HN 0.490 nan 8.190 nan 0.000 0.446 71 V N -0.699 118.990 119.914 -0.375 0.000 2.273 71 V HA -0.113 4.005 4.120 -0.002 0.000 0.242 71 V C 2.279 178.194 176.094 -0.298 0.000 1.035 71 V CA 2.139 64.200 62.300 -0.398 0.000 1.013 71 V CB 0.456 31.995 31.823 -0.473 0.000 0.652 71 V HN 0.327 nan 8.190 nan 0.000 0.452 72 V N -0.014 119.626 119.914 -0.457 0.000 2.379 72 V HA -0.140 3.979 4.120 -0.002 0.000 0.245 72 V C 2.689 178.426 176.094 -0.595 0.000 1.044 72 V CA 2.105 64.089 62.300 -0.527 0.000 1.036 72 V CB -0.617 30.780 31.823 -0.710 0.000 0.664 72 V HN 0.569 nan 8.190 nan 0.000 0.453 73 S N 0.375 115.576 115.700 -0.832 0.000 2.370 73 S HA -0.122 4.347 4.470 -0.002 0.000 0.226 73 S C -0.123 174.358 174.600 -0.199 0.000 1.033 73 S CA 1.963 59.810 58.200 -0.588 0.000 1.011 73 S CB -1.243 61.675 63.200 -0.470 0.000 0.852 73 S HN 0.493 nan 8.310 nan 0.000 0.457 74 P HA 0.014 nan 4.420 nan 0.000 0.218 74 P C 1.139 178.427 177.300 -0.020 0.000 1.149 74 P CA 0.701 63.771 63.100 -0.049 0.000 0.817 74 P CB -0.053 31.621 31.700 -0.043 0.000 0.785 75 L N -1.593 119.602 121.223 -0.046 0.000 2.093 75 L HA -0.135 4.203 4.340 -0.002 0.000 0.208 75 L C 2.173 179.070 176.870 0.046 0.000 1.085 75 L CA 1.601 56.438 54.840 -0.005 0.000 0.755 75 L CB -1.434 40.617 42.059 -0.013 0.000 0.904 75 L HN -0.100 nan 8.230 nan 0.000 0.435 76 I N -0.531 120.082 120.570 0.073 0.000 2.226 76 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 76 I C 2.457 178.657 176.117 0.139 0.000 1.100 76 I CA 1.250 62.645 61.300 0.159 0.000 1.374 76 I CB -0.628 37.601 38.000 0.383 0.000 1.057 76 I HN 0.310 nan 8.210 nan 0.000 0.413 77 E N 0.217 120.506 120.200 0.149 0.000 2.077 77 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 77 E C 2.102 178.770 176.600 0.114 0.000 0.989 77 E CA 1.316 57.788 56.400 0.121 0.000 0.800 77 E CB -0.155 29.612 29.700 0.112 0.000 0.746 77 E HN 0.578 nan 8.360 nan 0.000 0.452 78 E N 0.355 120.621 120.200 0.110 0.000 2.077 78 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 78 E C 2.389 179.122 176.600 0.222 0.000 0.989 78 E CA 1.592 58.092 56.400 0.168 0.000 0.800 78 E CB -0.138 29.598 29.700 0.060 0.000 0.746 78 E HN 0.232 nan 8.360 nan 0.000 0.452 79 V N -0.058 119.941 119.914 0.141 0.000 2.407 79 V HA -0.196 3.922 4.120 -0.002 0.000 0.248 79 V C 2.261 178.405 176.094 0.083 0.000 1.055 79 V CA 1.301 63.667 62.300 0.110 0.000 1.049 79 V CB -0.625 31.239 31.823 0.070 0.000 0.662 79 V HN 0.133 nan 8.190 nan 0.000 0.455 80 L N 1.649 122.923 121.223 0.085 0.000 2.131 80 L HA -0.043 4.296 4.340 -0.002 0.000 0.210 80 L C 2.277 179.192 176.870 0.076 0.000 1.092 80 L CA 1.861 56.751 54.840 0.084 0.000 0.759 80 L CB -1.116 40.987 42.059 0.075 0.000 0.903 80 L HN 0.351 nan 8.230 nan 0.000 0.435 81 N N 0.249 119.007 118.700 0.097 0.000 2.396 81 N HA -0.005 4.733 4.740 -0.002 0.000 0.180 81 N C 1.318 176.800 175.510 -0.048 0.000 1.028 81 N CA 1.117 54.213 53.050 0.077 0.000 0.893 81 N CB 0.042 38.668 38.487 0.231 0.000 0.967 81 N HN 0.500 nan 8.380 nan 0.000 0.440 82 G N -0.480 108.297 108.800 -0.038 0.000 2.135 82 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.183 82 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.183 82 G C -0.634 174.137 174.900 -0.216 0.000 1.004 82 G CA -0.436 44.587 45.100 -0.128 0.000 0.677 82 G HN 0.266 nan 8.290 nan 0.000 0.512 83 Y N 0.535 120.841 120.300 0.010 0.000 2.457 83 Y HA 0.598 5.146 4.550 -0.002 0.000 0.333 83 Y C 0.699 176.604 175.900 0.008 0.000 1.119 83 Y CA -1.075 57.030 58.100 0.009 0.000 1.143 83 Y CB 1.038 39.505 38.460 0.011 0.000 1.230 83 Y HN 0.064 nan 8.280 nan 0.000 0.469 84 N N 0.999 119.815 118.700 0.194 0.000 2.529 84 N HA 0.376 5.115 4.740 -0.002 0.000 0.278 84 N C -1.244 174.331 175.510 0.108 0.000 1.146 84 N CA -0.005 53.112 53.050 0.110 0.000 0.980 84 N CB 1.049 39.582 38.487 0.077 0.000 1.124 84 N HN 0.485 nan 8.380 nan 0.000 0.458 85 C N 0.270 119.616 119.300 0.077 0.000 2.888 85 C HA 0.674 5.133 4.460 -0.002 0.000 0.308 85 C C -0.172 174.856 174.990 0.062 0.000 1.213 85 C CA -0.534 58.521 59.018 0.060 0.000 1.461 85 C CB 1.894 29.668 27.740 0.057 0.000 1.934 85 C HN 0.640 nan 8.230 nan 0.000 0.474 86 T N 1.291 115.876 114.554 0.052 0.000 2.933 86 T HA 0.657 5.006 4.350 -0.002 0.000 0.305 86 T C -1.405 173.314 174.700 0.033 0.000 1.092 86 T CA -0.459 61.689 62.100 0.079 0.000 1.008 86 T CB 1.850 70.792 68.868 0.123 0.000 1.102 86 T HN 0.634 nan 8.240 nan 0.000 0.469 87 V N 4.791 124.749 119.914 0.074 0.000 2.686 87 V HA 0.881 5.000 4.120 -0.002 0.000 0.306 87 V C -1.897 174.273 176.094 0.126 0.000 1.065 87 V CA -0.893 61.415 62.300 0.013 0.000 0.894 87 V CB 1.020 32.867 31.823 0.040 0.000 1.004 87 V HN 0.813 nan 8.190 nan 0.000 0.424 88 F N 4.496 124.524 119.950 0.129 0.000 2.599 88 F HA 0.980 5.506 4.527 -0.001 0.000 0.311 88 F C -0.222 175.679 175.800 0.167 0.000 1.076 88 F CA -1.125 56.962 58.000 0.145 0.000 0.937 88 F CB 1.422 40.513 39.000 0.150 0.000 1.282 88 F HN 0.656 nan 8.300 nan 0.000 0.460 89 A N 2.197 125.282 122.820 0.443 0.000 2.292 89 A HA 0.678 4.997 4.320 -0.002 0.000 0.319 89 A C -2.052 175.766 177.584 0.390 0.000 1.206 89 A CA -0.598 51.636 52.037 0.329 0.000 0.835 89 A CB 0.443 19.565 19.000 0.203 0.000 1.164 89 A HN 0.937 nan 8.150 nan 0.000 0.505 90 Y N 1.312 121.744 120.300 0.220 0.000 2.442 90 Y HA 0.629 5.177 4.550 -0.002 0.000 0.344 90 Y C 0.136 176.073 175.900 0.061 0.000 0.976 90 Y CA 0.306 58.490 58.100 0.140 0.000 1.040 90 Y CB 1.961 40.538 38.460 0.196 0.000 1.228 90 Y HN 1.374 nan 8.280 nan 0.000 0.451 91 G N 4.317 112.839 108.800 -0.464 0.000 2.336 91 G HA2 0.134 4.093 3.960 -0.002 0.000 0.300 91 G HA3 0.134 4.093 3.960 -0.002 0.000 0.300 91 G C -1.992 172.740 174.900 -0.280 0.000 1.375 91 G CA -1.115 43.849 45.100 -0.227 0.000 0.885 91 G HN 0.800 nan 8.290 nan 0.000 0.599 92 Q N -0.277 119.429 119.800 -0.156 0.000 2.454 92 Q HA 0.440 4.779 4.340 -0.002 0.000 0.247 92 Q C 0.519 176.460 176.000 -0.099 0.000 1.028 92 Q CA 0.248 55.975 55.803 -0.126 0.000 0.910 92 Q CB 0.566 29.262 28.738 -0.071 0.000 1.276 92 Q HN 0.644 nan 8.270 nan 0.000 0.489 93 T N 1.372 115.872 114.554 -0.089 0.000 2.902 93 T HA 0.310 4.659 4.350 -0.002 0.000 0.301 93 T C 0.897 175.567 174.700 -0.049 0.000 1.012 93 T CA 1.290 63.350 62.100 -0.068 0.000 1.151 93 T CB -0.344 68.487 68.868 -0.062 0.000 0.946 93 T HN 0.933 nan 8.240 nan 0.000 0.542 94 G N 3.260 112.038 108.800 -0.036 0.000 2.176 94 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.253 94 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.253 94 G C 1.033 175.915 174.900 -0.029 0.000 0.979 94 G CA 0.829 45.911 45.100 -0.029 0.000 0.641 94 G HN 0.868 nan 8.290 nan 0.000 0.530 95 T N -0.368 114.170 114.554 -0.028 0.000 3.023 95 T HA 0.381 4.730 4.350 -0.002 0.000 0.266 95 T C 1.988 176.680 174.700 -0.012 0.000 1.093 95 T CA 2.671 64.759 62.100 -0.020 0.000 1.129 95 T CB -0.423 68.435 68.868 -0.016 0.000 0.899 95 T HN 2.142 nan 8.240 nan 0.000 0.491 96 G N 0.683 109.484 108.800 0.002 0.000 2.155 96 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.130 96 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.130 96 G C 0.761 175.711 174.900 0.083 0.000 1.027 96 G CA 0.318 45.433 45.100 0.026 0.000 0.705 96 G HN 0.467 nan 8.290 nan 0.000 0.496 97 K N -0.071 120.368 120.400 0.064 0.000 2.026 97 K HA -0.038 4.281 4.320 -0.002 0.000 0.208 97 K C 2.520 179.175 176.600 0.092 0.000 1.048 97 K CA 1.869 58.205 56.287 0.082 0.000 0.929 97 K CB -0.251 32.285 32.500 0.061 0.000 0.713 97 K HN 0.285 nan 8.250 nan 0.000 0.439 98 T N 0.336 114.938 114.554 0.080 0.000 2.821 98 T HA -0.173 4.176 4.350 -0.002 0.000 0.267 98 T C 1.684 176.432 174.700 0.079 0.000 1.046 98 T CA 1.067 63.209 62.100 0.071 0.000 1.139 98 T CB -0.333 68.568 68.868 0.054 0.000 0.871 98 T HN 0.343 nan 8.240 nan 0.000 0.454 99 H N 1.092 120.167 119.070 0.008 0.000 2.319 99 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 99 H C 2.055 177.382 175.328 -0.001 0.000 1.092 99 H CA 1.923 57.971 56.048 0.001 0.000 1.302 99 H CB -0.248 29.514 29.762 -0.001 0.000 1.373 99 H HN 0.268 nan 8.280 nan 0.000 0.497 100 T N 1.474 116.117 114.554 0.149 0.000 2.701 100 T HA -0.107 4.242 4.350 -0.002 0.000 0.263 100 T C 2.304 177.012 174.700 0.013 0.000 1.040 100 T CA 1.420 63.566 62.100 0.077 0.000 1.147 100 T CB -0.032 68.893 68.868 0.095 0.000 0.865 100 T HN 0.207 nan 8.240 nan 0.000 0.426 101 M N 1.199 120.822 119.600 0.039 0.000 2.098 101 M HA 0.002 4.481 4.480 -0.002 0.000 0.262 101 M C 2.704 178.991 176.300 -0.022 0.000 1.072 101 M CA 1.311 56.630 55.300 0.032 0.000 1.133 101 M CB -1.484 31.160 32.600 0.075 0.000 1.344 101 M HN 0.323 nan 8.290 nan 0.000 0.414 102 V N -2.441 117.452 119.914 -0.035 0.000 2.374 102 V HA 0.451 4.569 4.120 -0.002 0.000 0.241 102 V C 1.434 177.461 176.094 -0.112 0.000 1.034 102 V CA 0.860 63.116 62.300 -0.074 0.000 1.037 102 V CB -1.387 30.406 31.823 -0.050 0.000 0.682 102 V HN 0.559 nan 8.190 nan 0.000 0.463 103 G N 1.141 109.848 108.800 -0.156 0.000 2.645 103 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.246 103 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.246 103 G C -0.177 174.637 174.900 -0.143 0.000 1.322 103 G CA 0.335 45.274 45.100 -0.269 0.000 0.898 103 G HN 0.952 nan 8.290 nan 0.000 0.573 104 N N 2.144 120.771 118.700 -0.123 0.000 2.434 104 N HA 0.163 4.902 4.740 -0.002 0.000 0.273 104 N C 1.776 177.267 175.510 -0.031 0.000 1.210 104 N CA 0.885 53.904 53.050 -0.052 0.000 0.992 104 N CB 0.235 38.707 38.487 -0.025 0.000 1.355 104 N HN 0.717 nan 8.380 nan 0.000 0.495 105 E N 0.956 121.139 120.200 -0.028 0.000 2.015 105 E HA -0.090 4.258 4.350 -0.002 0.000 0.191 105 E C 0.401 177.054 176.600 0.089 0.000 0.991 105 E CA 0.753 57.148 56.400 -0.008 0.000 0.802 105 E CB -0.035 29.633 29.700 -0.054 0.000 0.759 105 E HN 0.401 nan 8.360 nan 0.000 0.447 106 T N -1.233 113.369 114.554 0.080 0.000 2.598 106 T HA 0.551 4.899 4.350 -0.002 0.000 0.289 106 T C -1.527 173.212 174.700 0.065 0.000 1.056 106 T CA -0.169 62.020 62.100 0.148 0.000 1.088 106 T CB 1.071 70.059 68.868 0.200 0.000 1.519 106 T HN 0.332 nan 8.240 nan 0.000 0.488 107 A N 1.512 124.356 122.820 0.040 0.000 2.548 107 A HA 0.489 4.808 4.320 -0.002 0.000 0.247 107 A C 0.206 177.626 177.584 -0.274 0.000 1.067 107 A CA 0.309 52.159 52.037 -0.312 0.000 0.757 107 A CB -0.445 17.965 19.000 -0.983 0.000 0.996 107 A HN 0.719 nan 8.150 nan 0.000 0.504 108 E N 1.712 121.755 120.200 -0.262 0.000 2.378 108 E HA 0.538 4.886 4.350 -0.002 0.000 0.265 108 E C -1.308 175.168 176.600 -0.207 0.000 0.932 108 E CA -0.951 55.343 56.400 -0.176 0.000 0.795 108 E CB 0.903 30.544 29.700 -0.098 0.000 1.296 108 E HN 0.454 nan 8.360 nan 0.000 0.438 109 L N 2.994 124.131 121.223 -0.145 0.000 2.462 109 L HA 0.310 4.649 4.340 -0.002 0.000 0.283 109 L C 0.108 176.916 176.870 -0.104 0.000 1.166 109 L CA 0.975 55.735 54.840 -0.133 0.000 0.964 109 L CB -0.678 41.325 42.059 -0.094 0.000 1.294 109 L HN 0.402 nan 8.230 nan 0.000 0.449 110 K N -0.334 119.993 120.400 -0.121 0.000 2.672 110 K HA 0.235 4.553 4.320 -0.002 0.000 0.295 110 K C 0.826 177.384 176.600 -0.070 0.000 1.042 110 K CA 0.130 56.373 56.287 -0.074 0.000 0.869 110 K CB 1.113 33.582 32.500 -0.052 0.000 1.541 110 K HN 0.182 nan 8.250 nan 0.000 0.396 111 S N -0.313 115.376 115.700 -0.019 0.000 2.402 111 S HA -0.014 4.455 4.470 -0.002 0.000 0.229 111 S C 0.756 175.402 174.600 0.075 0.000 1.021 111 S CA 0.736 58.949 58.200 0.021 0.000 0.974 111 S CB -0.094 63.126 63.200 0.033 0.000 0.800 111 S HN 0.397 nan 8.310 nan 0.000 0.484 112 S N 0.492 116.230 115.700 0.062 0.000 2.671 112 S HA 0.564 5.032 4.470 -0.002 0.000 0.272 112 S C -0.205 174.481 174.600 0.143 0.000 1.174 112 S CA -0.602 57.687 58.200 0.148 0.000 1.004 112 S CB 0.339 63.592 63.200 0.089 0.000 1.077 112 S HN 0.660 nan 8.310 nan 0.000 0.553 113 W N 0.264 121.536 121.300 -0.046 0.000 4.392 113 W HA 0.403 5.062 4.660 -0.002 0.000 0.628 113 W C 1.954 178.440 176.519 -0.055 0.000 3.369 113 W CA -0.544 56.769 57.345 -0.055 0.000 1.118 113 W CB -0.887 28.526 29.460 -0.078 0.000 2.216 113 W HN 0.719 nan 8.180 nan 0.000 0.389 114 E N 0.538 120.896 120.200 0.264 0.000 2.171 114 E HA -0.238 4.111 4.350 -0.002 0.000 0.197 114 E C -0.148 176.491 176.600 0.064 0.000 0.997 114 E CA 1.622 58.086 56.400 0.106 0.000 0.810 114 E CB -0.222 29.448 29.700 -0.049 0.000 0.738 114 E HN 0.288 nan 8.360 nan 0.000 0.467 115 D N 1.010 121.449 120.400 0.064 0.000 3.763 115 D HA -0.189 4.449 4.640 -0.002 0.000 0.232 115 D C 0.208 176.501 176.300 -0.011 0.000 1.108 115 D CA 0.837 54.852 54.000 0.025 0.000 1.117 115 D CB -0.879 39.934 40.800 0.022 0.000 0.846 115 D HN 0.321 nan 8.370 nan 0.000 0.405 116 D N 1.132 121.514 120.400 -0.029 0.000 2.123 116 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 116 D C 1.718 177.990 176.300 -0.047 0.000 0.992 116 D CA 1.822 55.794 54.000 -0.046 0.000 0.833 116 D CB -0.003 40.765 40.800 -0.054 0.000 0.954 116 D HN 0.367 nan 8.370 nan 0.000 0.455 117 S N -0.354 115.326 115.700 -0.033 0.000 2.348 117 S HA -0.151 4.318 4.470 -0.002 0.000 0.221 117 S C 1.535 176.110 174.600 -0.042 0.000 1.033 117 S CA 1.582 59.764 58.200 -0.030 0.000 1.010 117 S CB -0.269 62.923 63.200 -0.013 0.000 0.891 117 S HN 0.169 nan 8.310 nan 0.000 0.442 118 D N 0.991 121.364 120.400 -0.044 0.000 2.224 118 D HA 0.078 4.717 4.640 -0.002 0.000 0.205 118 D C 0.677 176.897 176.300 -0.133 0.000 0.965 118 D CA 0.113 54.064 54.000 -0.081 0.000 0.852 118 D CB -0.339 40.425 40.800 -0.060 0.000 0.947 118 D HN 0.317 nan 8.370 nan 0.000 0.494 119 I N 1.611 122.126 120.570 -0.092 0.000 3.075 119 I HA -0.115 4.053 4.170 -0.002 0.000 0.320 119 I C 1.567 177.601 176.117 -0.137 0.000 1.211 119 I CA 0.831 62.075 61.300 -0.094 0.000 1.463 119 I CB -0.197 37.761 38.000 -0.071 0.000 1.308 119 I HN -0.106 nan 8.210 nan 0.000 0.553 120 G N 6.359 115.077 108.800 -0.136 0.000 2.531 120 G HA2 0.405 4.364 3.960 -0.002 0.000 0.281 120 G HA3 0.405 4.364 3.960 -0.002 0.000 0.281 120 G C 1.123 175.972 174.900 -0.085 0.000 1.382 120 G CA -0.579 44.446 45.100 -0.125 0.000 1.045 120 G HN 0.487 nan 8.290 nan 0.000 0.533 121 I N -0.243 120.320 120.570 -0.011 0.000 2.179 121 I HA -0.105 4.064 4.170 -0.002 0.000 0.242 121 I C 2.791 178.936 176.117 0.048 0.000 1.088 121 I CA 1.046 62.406 61.300 0.101 0.000 1.357 121 I CB -0.952 37.118 38.000 0.117 0.000 1.051 121 I HN 0.263 nan 8.210 nan 0.000 0.409 122 I N 1.372 121.917 120.570 -0.041 0.000 2.179 122 I HA -0.168 4.001 4.170 -0.002 0.000 0.242 122 I C -0.368 175.621 176.117 -0.215 0.000 1.088 122 I CA 1.889 63.113 61.300 -0.127 0.000 1.357 122 I CB -2.051 35.779 38.000 -0.282 0.000 1.051 122 I HN 0.154 nan 8.210 nan 0.000 0.409 123 P HA -0.138 nan 4.420 nan 0.000 0.218 123 P C 1.634 178.858 177.300 -0.126 0.000 1.149 123 P CA 1.526 64.466 63.100 -0.266 0.000 0.817 123 P CB -0.105 31.540 31.700 -0.093 0.000 0.785 124 R N -0.096 120.282 120.500 -0.203 0.000 2.075 124 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 124 R C 2.457 178.597 176.300 -0.267 0.000 1.126 124 R CA 1.407 57.255 56.100 -0.420 0.000 0.963 124 R CB -0.939 28.693 30.300 -1.114 0.000 0.858 124 R HN 0.130 nan 8.270 nan 0.000 0.435 125 A N 1.391 124.211 122.820 -0.000 0.000 1.933 125 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 125 A C 2.191 179.887 177.584 0.187 0.000 1.175 125 A CA 1.105 53.297 52.037 0.258 0.000 0.628 125 A CB -0.505 18.650 19.000 0.257 0.000 0.814 125 A HN 0.159 nan 8.150 nan 0.000 0.444 126 L N -0.852 120.421 121.223 0.083 0.000 2.017 126 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 126 L C 2.916 179.982 176.870 0.325 0.000 1.073 126 L CA 1.617 56.549 54.840 0.154 0.000 0.745 126 L CB -0.565 41.460 42.059 -0.057 0.000 0.894 126 L HN 0.499 nan 8.230 nan 0.000 0.432 127 S N -1.045 114.801 115.700 0.244 0.000 2.383 127 S HA -0.256 4.213 4.470 -0.002 0.000 0.227 127 S C 2.070 176.821 174.600 0.252 0.000 1.026 127 S CA 1.341 59.695 58.200 0.255 0.000 0.981 127 S CB -0.260 63.022 63.200 0.138 0.000 0.818 127 S HN 0.551 nan 8.310 nan 0.000 0.472 128 H N 1.249 120.380 119.070 0.102 0.000 2.353 128 H HA 0.096 4.651 4.556 -0.002 0.000 0.300 128 H C 1.883 177.254 175.328 0.071 0.000 1.090 128 H CA 1.961 58.070 56.048 0.102 0.000 1.327 128 H CB -0.454 29.421 29.762 0.188 0.000 1.383 128 H HN 0.362 nan 8.280 nan 0.000 0.508 129 L N -1.078 120.144 121.223 -0.001 0.000 2.017 129 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 129 L C 2.177 178.830 176.870 -0.362 0.000 1.073 129 L CA 1.393 56.090 54.840 -0.238 0.000 0.745 129 L CB -0.596 41.275 42.059 -0.313 0.000 0.894 129 L HN 0.240 nan 8.230 nan 0.000 0.432 130 F N 0.875 120.763 119.950 -0.103 0.000 2.146 130 F HA -0.235 4.290 4.527 -0.002 0.000 0.298 130 F C 2.635 178.353 175.800 -0.137 0.000 1.096 130 F CA 1.680 59.609 58.000 -0.118 0.000 1.275 130 F CB -0.602 38.371 39.000 -0.045 0.000 1.008 130 F HN 0.336 nan 8.300 nan 0.000 0.480 131 D N -0.027 120.414 120.400 0.068 0.000 2.144 131 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 131 D C 1.527 177.778 176.300 -0.081 0.000 0.984 131 D CA 1.337 55.343 54.000 0.010 0.000 0.834 131 D CB -0.518 40.303 40.800 0.034 0.000 0.955 131 D HN 0.282 nan 8.370 nan 0.000 0.465 132 E N 1.017 121.099 120.200 -0.197 0.000 2.072 132 E HA -0.082 4.266 4.350 -0.002 0.000 0.191 132 E C 2.433 178.913 176.600 -0.201 0.000 0.985 132 E CA 0.103 56.378 56.400 -0.209 0.000 0.801 132 E CB -0.447 29.059 29.700 -0.322 0.000 0.750 132 E HN 0.412 nan 8.360 nan 0.000 0.452 133 L N 1.188 122.195 121.223 -0.359 0.000 2.083 133 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 133 L C 2.778 179.429 176.870 -0.365 0.000 1.083 133 L CA 1.367 55.791 54.840 -0.693 0.000 0.752 133 L CB -0.108 41.331 42.059 -1.032 0.000 0.899 133 L HN 0.036 nan 8.230 nan 0.000 0.433 134 R N -0.109 120.289 120.500 -0.171 0.000 2.091 134 R HA -0.219 4.120 4.340 -0.002 0.000 0.238 134 R C 2.183 178.480 176.300 -0.005 0.000 1.136 134 R CA 2.104 58.176 56.100 -0.047 0.000 0.959 134 R CB -0.291 30.005 30.300 -0.005 0.000 0.856 134 R HN 0.411 nan 8.270 nan 0.000 0.437 135 M N 0.067 119.660 119.600 -0.012 0.000 2.159 135 M HA -0.084 4.395 4.480 -0.002 0.000 0.263 135 M C 0.763 177.099 176.300 0.060 0.000 1.063 135 M CA 1.275 56.588 55.300 0.022 0.000 1.110 135 M CB 0.002 32.611 32.600 0.014 0.000 1.374 135 M HN 0.135 nan 8.290 nan 0.000 0.411 136 M N 0.050 119.715 119.600 0.109 0.000 2.216 136 M HA 0.065 4.543 4.480 -0.002 0.000 0.356 136 M C 0.886 177.318 176.300 0.221 0.000 1.205 136 M CA -0.001 55.404 55.300 0.174 0.000 1.122 136 M CB 1.153 33.900 32.600 0.245 0.000 1.571 136 M HN 0.083 nan 8.290 nan 0.000 0.464 137 E N 1.266 121.539 120.200 0.122 0.000 2.152 137 E HA -0.061 4.287 4.350 -0.002 0.000 0.192 137 E C 0.625 177.264 176.600 0.065 0.000 0.983 137 E CA 0.492 56.947 56.400 0.091 0.000 0.818 137 E CB -0.004 29.725 29.700 0.049 0.000 0.758 137 E HN 0.662 nan 8.360 nan 0.000 0.467 138 V N 0.721 120.630 119.914 -0.009 0.000 3.178 138 V HA -0.052 4.066 4.120 -0.002 0.000 0.306 138 V C 0.174 176.127 176.094 -0.235 0.000 1.107 138 V CA -0.377 61.842 62.300 -0.135 0.000 1.195 138 V CB 0.505 32.196 31.823 -0.219 0.000 0.993 138 V HN 0.012 nan 8.190 nan 0.000 0.493 139 E N 1.662 121.731 120.200 -0.219 0.000 2.373 139 E HA 0.384 4.733 4.350 -0.002 0.000 0.267 139 E C -1.454 174.943 176.600 -0.337 0.000 1.032 139 E CA 0.068 56.381 56.400 -0.145 0.000 0.889 139 E CB 0.770 30.431 29.700 -0.065 0.000 0.984 139 E HN 0.734 nan 8.360 nan 0.000 0.425 140 Y N 0.375 120.679 120.300 0.007 0.000 2.425 140 Y HA 0.343 4.892 4.550 -0.002 0.000 0.344 140 Y C 0.120 176.008 175.900 -0.020 0.000 0.969 140 Y CA -0.682 57.406 58.100 -0.019 0.000 1.052 140 Y CB 2.549 40.976 38.460 -0.055 0.000 1.215 140 Y HN 0.340 nan 8.280 nan 0.000 0.451 141 T N 4.875 119.505 114.554 0.127 0.000 2.881 141 T HA 0.736 5.084 4.350 -0.002 0.000 0.290 141 T C -1.082 173.625 174.700 0.011 0.000 1.000 141 T CA -0.554 61.584 62.100 0.063 0.000 0.978 141 T CB 0.394 69.331 68.868 0.114 0.000 0.997 141 T HN 0.621 nan 8.240 nan 0.000 0.443 142 M N 4.457 124.014 119.600 -0.072 0.000 2.386 142 M HA 0.562 5.041 4.480 -0.002 0.000 0.293 142 M C -0.652 175.607 176.300 -0.068 0.000 1.120 142 M CA -0.885 54.356 55.300 -0.100 0.000 0.909 142 M CB 2.816 35.335 32.600 -0.136 0.000 1.661 142 M HN 0.645 nan 8.290 nan 0.000 0.452 143 R N 1.475 121.932 120.500 -0.072 0.000 2.744 143 R HA 0.932 5.271 4.340 -0.002 0.000 0.279 143 R C -1.761 174.493 176.300 -0.076 0.000 0.977 143 R CA -0.822 55.256 56.100 -0.037 0.000 0.906 143 R CB 1.642 31.939 30.300 -0.007 0.000 1.197 143 R HN 0.483 nan 8.270 nan 0.000 0.463 144 I N 0.616 121.146 120.570 -0.068 0.000 2.785 144 I HA 0.489 4.657 4.170 -0.002 0.000 0.302 144 I C -0.544 175.480 176.117 -0.155 0.000 1.069 144 I CA -0.381 60.809 61.300 -0.183 0.000 1.045 144 I CB 2.593 40.507 38.000 -0.143 0.000 1.236 144 I HN 0.734 nan 8.210 nan 0.000 0.429 145 S N 2.830 118.374 115.700 -0.261 0.000 2.569 145 S HA 0.668 5.136 4.470 -0.002 0.000 0.280 145 S C -1.817 172.754 174.600 -0.048 0.000 1.111 145 S CA -0.539 57.601 58.200 -0.101 0.000 0.887 145 S CB 1.877 65.036 63.200 -0.067 0.000 1.095 145 S HN 0.419 nan 8.310 nan 0.000 0.476 146 Y N 2.040 122.308 120.300 -0.054 0.000 2.332 146 Y HA 0.719 5.268 4.550 -0.001 0.000 0.325 146 Y C -1.593 174.339 175.900 0.053 0.000 1.054 146 Y CA -0.970 57.159 58.100 0.049 0.000 1.119 146 Y CB 0.901 39.468 38.460 0.177 0.000 1.168 146 Y HN 0.659 nan 8.280 nan 0.000 0.439 147 L N 5.233 126.341 121.223 -0.191 0.000 2.359 147 L HA 0.741 5.080 4.340 -0.002 0.000 0.256 147 L C -1.508 175.231 176.870 -0.217 0.000 1.026 147 L CA -0.472 54.272 54.840 -0.159 0.000 0.828 147 L CB 2.399 44.425 42.059 -0.056 0.000 1.406 147 L HN 0.706 nan 8.230 nan 0.000 0.413 148 E N 2.425 122.549 120.200 -0.125 0.000 2.367 148 E HA 0.541 4.889 4.350 -0.002 0.000 0.273 148 E C -1.800 174.811 176.600 0.018 0.000 0.903 148 E CA -0.902 55.455 56.400 -0.072 0.000 0.764 148 E CB 2.462 32.109 29.700 -0.089 0.000 1.252 148 E HN 0.650 nan 8.360 nan 0.000 0.446 149 L N 3.246 124.526 121.223 0.094 0.000 2.325 149 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 149 L C -1.951 175.043 176.870 0.207 0.000 1.004 149 L CA -0.974 53.952 54.840 0.143 0.000 0.823 149 L CB 1.058 43.217 42.059 0.167 0.000 1.236 149 L HN 0.778 nan 8.230 nan 0.000 0.415 150 Y N 5.230 125.540 120.300 0.017 0.000 2.386 150 Y HA 0.317 4.867 4.550 -0.001 0.000 0.334 150 Y C 0.322 176.220 175.900 -0.004 0.000 1.002 150 Y CA -0.899 57.193 58.100 -0.014 0.000 1.068 150 Y CB 1.338 39.778 38.460 -0.033 0.000 1.203 150 Y HN 0.819 nan 8.280 nan 0.000 0.443 151 N N 4.831 123.183 118.700 -0.581 0.000 2.727 151 N HA -0.267 4.472 4.740 -0.002 0.000 0.249 151 N C -0.147 175.257 175.510 -0.177 0.000 1.048 151 N CA 1.025 53.804 53.050 -0.451 0.000 0.714 151 N CB -0.300 37.845 38.487 -0.569 0.000 0.959 151 N HN 0.805 nan 8.380 nan 0.000 0.544 152 E N -0.996 119.152 120.200 -0.087 0.000 2.791 152 E HA -0.295 4.054 4.350 -0.002 0.000 0.271 152 E C -0.733 175.853 176.600 -0.024 0.000 1.044 152 E CA 1.827 58.203 56.400 -0.040 0.000 0.814 152 E CB -1.219 28.451 29.700 -0.049 0.000 1.400 152 E HN 0.833 nan 8.360 nan 0.000 0.423 153 E N 0.007 120.208 120.200 0.001 0.000 2.248 153 E HA 0.559 4.908 4.350 -0.002 0.000 0.267 153 E C -0.707 175.918 176.600 0.041 0.000 0.877 153 E CA -1.082 55.330 56.400 0.020 0.000 0.759 153 E CB 1.225 30.948 29.700 0.040 0.000 1.182 153 E HN 0.002 nan 8.360 nan 0.000 0.418 154 L N 2.568 123.804 121.223 0.021 0.000 2.282 154 L HA 0.393 4.732 4.340 -0.002 0.000 0.288 154 L C -0.515 176.367 176.870 0.020 0.000 1.033 154 L CA -0.599 54.252 54.840 0.018 0.000 0.807 154 L CB 1.390 43.449 42.059 0.000 0.000 1.209 154 L HN 0.737 nan 8.230 nan 0.000 0.423 155 C N 2.614 121.923 119.300 0.015 0.000 2.455 155 C HA 0.514 4.972 4.460 -0.002 0.000 0.320 155 C C -0.293 174.691 174.990 -0.009 0.000 1.226 155 C CA -0.745 58.278 59.018 0.008 0.000 1.569 155 C CB 1.119 28.863 27.740 0.008 0.000 2.200 155 C HN 0.844 nan 8.230 nan 0.000 0.491 156 D N 3.792 124.194 120.400 0.004 0.000 2.317 156 D HA 0.175 4.814 4.640 -0.002 0.000 0.252 156 D C 1.026 177.335 176.300 0.015 0.000 1.174 156 D CA 0.057 54.064 54.000 0.010 0.000 0.866 156 D CB 0.830 41.647 40.800 0.029 0.000 1.127 156 D HN 0.660 nan 8.370 nan 0.000 0.467 157 L N 3.581 124.810 121.223 0.011 0.000 2.217 157 L HA -0.101 4.238 4.340 -0.002 0.000 0.211 157 L C 2.207 179.150 176.870 0.122 0.000 1.107 157 L CA 0.520 55.393 54.840 0.054 0.000 0.783 157 L CB -0.112 41.971 42.059 0.040 0.000 0.919 157 L HN 0.477 nan 8.230 nan 0.000 0.442 158 L N -1.454 119.846 121.223 0.128 0.000 2.156 158 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 158 L C 0.419 177.333 176.870 0.074 0.000 1.095 158 L CA 0.590 55.497 54.840 0.113 0.000 0.770 158 L CB -0.097 42.026 42.059 0.106 0.000 0.914 158 L HN 0.088 nan 8.230 nan 0.000 0.439 159 S N -1.395 114.339 115.700 0.057 0.000 2.789 159 S HA 0.110 4.579 4.470 -0.002 0.000 0.286 159 S C 0.628 175.247 174.600 0.033 0.000 1.153 159 S CA -0.400 57.826 58.200 0.042 0.000 1.084 159 S CB 1.835 65.057 63.200 0.038 0.000 1.036 159 S HN 0.043 nan 8.310 nan 0.000 0.484 160 T N 1.841 116.411 114.554 0.028 0.000 2.962 160 T HA -0.095 4.253 4.350 -0.002 0.000 0.270 160 T C 1.185 175.894 174.700 0.016 0.000 1.088 160 T CA 1.429 63.539 62.100 0.018 0.000 1.127 160 T CB -0.243 68.633 68.868 0.013 0.000 0.883 160 T HN 0.451 nan 8.240 nan 0.000 0.493 161 D N 1.331 121.742 120.400 0.019 0.000 2.123 161 D HA -0.074 4.565 4.640 -0.002 0.000 0.196 161 D C 1.049 177.361 176.300 0.020 0.000 0.992 161 D CA 0.915 54.925 54.000 0.018 0.000 0.833 161 D CB -0.404 40.407 40.800 0.019 0.000 0.954 161 D HN 0.409 nan 8.370 nan 0.000 0.455 162 D N 0.570 120.983 120.400 0.023 0.000 2.608 162 D HA 0.027 4.666 4.640 -0.002 0.000 0.224 162 D C 0.644 176.957 176.300 0.022 0.000 1.123 162 D CA 0.075 54.089 54.000 0.025 0.000 1.030 162 D CB 0.235 41.052 40.800 0.029 0.000 1.093 162 D HN -0.042 nan 8.370 nan 0.000 0.497 163 T N 0.337 114.903 114.554 0.020 0.000 2.612 163 T HA -0.160 4.189 4.350 -0.002 0.000 0.259 163 T C 1.790 176.505 174.700 0.025 0.000 1.065 163 T CA 1.567 63.678 62.100 0.019 0.000 1.167 163 T CB -0.304 68.574 68.868 0.017 0.000 0.863 163 T HN 0.351 nan 8.240 nan 0.000 0.407 164 T N 0.386 114.957 114.554 0.028 0.000 2.701 164 T HA 0.019 4.367 4.350 -0.002 0.000 0.263 164 T C 0.588 175.306 174.700 0.030 0.000 1.040 164 T CA 0.990 63.110 62.100 0.034 0.000 1.147 164 T CB -0.081 68.806 68.868 0.031 0.000 0.865 164 T HN 0.270 nan 8.240 nan 0.000 0.426 165 K N 0.185 120.600 120.400 0.025 0.000 2.571 165 K HA 0.495 4.813 4.320 -0.002 0.000 0.252 165 K C -1.821 174.793 176.600 0.022 0.000 0.956 165 K CA -0.608 55.690 56.287 0.019 0.000 0.822 165 K CB 1.358 33.864 32.500 0.010 0.000 1.286 165 K HN 0.199 nan 8.250 nan 0.000 0.439 166 I N 4.551 125.132 120.570 0.018 0.000 2.460 166 I HA 0.480 4.648 4.170 -0.002 0.000 0.298 166 I C 0.214 176.329 176.117 -0.003 0.000 0.989 166 I CA -0.913 60.404 61.300 0.029 0.000 1.173 166 I CB 1.641 39.659 38.000 0.030 0.000 1.338 166 I HN 0.620 nan 8.210 nan 0.000 0.456 167 R N 5.981 126.478 120.500 -0.004 0.000 2.782 167 R HA 0.745 5.084 4.340 -0.002 0.000 0.258 167 R C -0.807 175.348 176.300 -0.242 0.000 1.055 167 R CA -0.832 55.175 56.100 -0.155 0.000 1.065 167 R CB 1.444 31.585 30.300 -0.265 0.000 1.172 167 R HN 0.627 nan 8.270 nan 0.000 0.510 168 I N -1.273 119.065 120.570 -0.386 0.000 2.359 168 I HA 0.534 4.702 4.170 -0.002 0.000 0.294 168 I C -1.211 174.557 176.117 -0.581 0.000 0.987 168 I CA -0.749 60.369 61.300 -0.303 0.000 1.225 168 I CB 0.833 38.721 38.000 -0.188 0.000 1.366 168 I HN 0.419 nan 8.210 nan 0.000 0.466 169 F N 2.466 122.412 119.950 -0.008 0.000 2.679 169 F HA 0.543 5.069 4.527 -0.001 0.000 0.341 169 F C -0.457 175.336 175.800 -0.010 0.000 1.095 169 F CA -0.625 57.371 58.000 -0.007 0.000 1.004 169 F CB 1.404 40.402 39.000 -0.004 0.000 1.388 169 F HN 0.434 nan 8.300 nan 0.000 0.505 170 D N -0.175 120.362 120.400 0.228 0.000 2.185 170 D HA 0.248 4.886 4.640 -0.002 0.000 0.247 170 D C -1.081 175.274 176.300 0.092 0.000 1.027 170 D CA -0.379 53.687 54.000 0.109 0.000 0.861 170 D CB 1.216 42.057 40.800 0.068 0.000 1.202 170 D HN 0.254 nan 8.370 nan 0.000 0.453 171 D N -0.298 120.136 120.400 0.056 0.000 2.357 171 D HA 0.017 4.656 4.640 -0.002 0.000 0.242 171 D C 1.128 177.442 176.300 0.024 0.000 1.153 171 D CA 0.056 54.078 54.000 0.037 0.000 0.918 171 D CB 1.420 42.237 40.800 0.029 0.000 1.181 171 D HN 0.140 nan 8.370 nan 0.000 0.435 172 S N 0.628 116.335 115.700 0.011 0.000 2.382 172 S HA -0.174 4.294 4.470 -0.002 0.000 0.228 172 S C 1.897 176.500 174.600 0.005 0.000 1.027 172 S CA 2.172 60.375 58.200 0.005 0.000 0.991 172 S CB -0.425 62.772 63.200 -0.005 0.000 0.823 172 S HN 0.709 nan 8.310 nan 0.000 0.469 173 T N -1.234 113.322 114.554 0.004 0.000 2.788 173 T HA -0.036 4.313 4.350 -0.002 0.000 0.268 173 T C 1.380 176.083 174.700 0.005 0.000 1.044 173 T CA 1.909 64.010 62.100 0.003 0.000 1.139 173 T CB -0.489 68.381 68.868 0.003 0.000 0.867 173 T HN 0.477 nan 8.240 nan 0.000 0.454 174 K N 0.314 120.720 120.400 0.009 0.000 3.606 174 K HA -0.254 4.065 4.320 -0.002 0.000 0.279 174 K C 1.167 177.768 176.600 0.002 0.000 1.137 174 K CA 1.912 58.204 56.287 0.008 0.000 1.058 174 K CB -1.783 30.721 32.500 0.006 0.000 1.343 174 K HN 0.543 nan 8.250 nan 0.000 0.462 175 K N -0.882 119.521 120.400 0.004 0.000 2.062 175 K HA 0.071 4.390 4.320 -0.002 0.000 0.205 175 K C 2.077 178.682 176.600 0.007 0.000 1.051 175 K CA 1.269 57.559 56.287 0.004 0.000 0.941 175 K CB -0.362 32.141 32.500 0.005 0.000 0.719 175 K HN 0.401 nan 8.250 nan 0.000 0.440 176 G N 1.278 110.086 108.800 0.013 0.000 2.422 176 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 176 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 176 G C 0.444 175.351 174.900 0.011 0.000 1.146 176 G CA 1.038 46.149 45.100 0.019 0.000 0.769 176 G HN 0.469 nan 8.290 nan 0.000 0.547 177 S N -1.962 113.742 115.700 0.008 0.000 3.630 177 S HA -0.235 4.234 4.470 -0.002 0.000 0.634 177 S C 0.271 174.875 174.600 0.005 0.000 2.333 177 S CA 0.832 59.029 58.200 -0.004 0.000 2.607 177 S CB -1.757 61.426 63.200 -0.028 0.000 0.329 177 S HN 1.835 nan 8.310 nan 0.000 1.712 178 V N 1.391 121.296 119.914 -0.015 0.000 2.673 178 V HA 0.625 4.744 4.120 -0.002 0.000 0.303 178 V C 0.672 176.768 176.094 0.004 0.000 1.046 178 V CA 0.121 62.416 62.300 -0.008 0.000 1.126 178 V CB -0.565 31.232 31.823 -0.044 0.000 0.934 178 V HN 1.624 nan 8.190 nan 0.000 0.487 179 I N 1.331 121.921 120.570 0.033 0.000 2.969 179 I HA 0.657 4.825 4.170 -0.002 0.000 0.307 179 I C -0.589 175.559 176.117 0.053 0.000 1.149 179 I CA -1.296 60.029 61.300 0.042 0.000 1.008 179 I CB 2.395 40.434 38.000 0.064 0.000 1.232 179 I HN 0.506 nan 8.210 nan 0.000 0.435 180 I N 3.139 123.733 120.570 0.041 0.000 2.337 180 I HA 0.234 4.402 4.170 -0.002 0.000 0.291 180 I C 0.096 176.269 176.117 0.093 0.000 1.046 180 I CA -0.032 61.295 61.300 0.045 0.000 1.324 180 I CB 1.103 39.115 38.000 0.020 0.000 1.409 180 I HN 0.639 nan 8.210 nan 0.000 0.494 181 Q N 5.123 125.025 119.800 0.170 0.000 2.243 181 Q HA 0.397 4.736 4.340 -0.002 0.000 0.252 181 Q C 0.834 176.911 176.000 0.127 0.000 0.909 181 Q CA 0.256 56.175 55.803 0.193 0.000 0.922 181 Q CB 1.401 30.349 28.738 0.351 0.000 1.215 181 Q HN 0.941 nan 8.270 nan 0.000 0.427 182 G N 2.823 111.669 108.800 0.077 0.000 2.159 182 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.256 182 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.256 182 G C -0.391 174.538 174.900 0.048 0.000 0.977 182 G CA 0.236 45.370 45.100 0.057 0.000 0.652 182 G HN 0.560 nan 8.290 nan 0.000 0.531 183 L N 0.994 122.246 121.223 0.047 0.000 2.380 183 L HA 0.739 5.077 4.340 -0.002 0.000 0.273 183 L C 0.589 177.480 176.870 0.034 0.000 1.138 183 L CA -0.800 54.062 54.840 0.037 0.000 0.832 183 L CB 1.030 43.107 42.059 0.029 0.000 1.124 183 L HN 0.259 nan 8.230 nan 0.000 0.454 184 E N 3.298 123.521 120.200 0.038 0.000 2.373 184 E HA 0.200 4.548 4.350 -0.002 0.000 0.267 184 E C -1.141 175.479 176.600 0.034 0.000 1.032 184 E CA 0.374 56.798 56.400 0.039 0.000 0.889 184 E CB 0.523 30.252 29.700 0.048 0.000 0.984 184 E HN 0.620 nan 8.360 nan 0.000 0.425 185 E N 3.319 123.538 120.200 0.032 0.000 2.218 185 E HA 0.391 4.740 4.350 -0.002 0.000 0.263 185 E C -0.804 175.817 176.600 0.034 0.000 0.879 185 E CA -0.563 55.850 56.400 0.022 0.000 0.762 185 E CB 1.861 31.575 29.700 0.022 0.000 1.166 185 E HN 0.482 nan 8.360 nan 0.000 0.415 186 I N 3.843 124.434 120.570 0.035 0.000 2.404 186 I HA 0.404 4.572 4.170 -0.002 0.000 0.293 186 I C -2.614 173.536 176.117 0.055 0.000 0.992 186 I CA -2.624 58.709 61.300 0.055 0.000 1.149 186 I CB 1.705 39.747 38.000 0.070 0.000 1.315 186 I HN 0.267 nan 8.210 nan 0.000 0.446 187 P HA 0.209 nan 4.420 nan 0.000 0.279 187 P C -1.317 176.040 177.300 0.095 0.000 1.239 187 P CA -0.140 62.997 63.100 0.062 0.000 0.789 187 P CB 1.139 32.892 31.700 0.088 0.000 0.933 188 V N 0.364 120.304 119.914 0.044 0.000 2.962 188 V HA 0.545 4.663 4.120 -0.002 0.000 0.313 188 V C -0.316 175.817 176.094 0.066 0.000 1.099 188 V CA -0.388 61.999 62.300 0.146 0.000 0.971 188 V CB 2.244 34.194 31.823 0.211 0.000 1.028 188 V HN 0.475 nan 8.190 nan 0.000 0.430 189 H N 0.994 120.191 119.070 0.213 0.000 3.233 189 H HA 0.638 5.193 4.556 -0.002 0.000 0.263 189 H C 0.573 176.027 175.328 0.210 0.000 1.168 189 H CA 0.773 56.976 56.048 0.258 0.000 1.159 189 H CB 1.042 30.887 29.762 0.138 0.000 1.593 189 H HN 0.862 nan 8.280 nan 0.000 0.580 190 S N -0.786 114.903 115.700 -0.018 0.000 2.607 190 S HA 0.312 4.780 4.470 -0.002 0.000 0.273 190 S C 0.223 174.220 174.600 -1.005 0.000 1.148 190 S CA -0.721 57.093 58.200 -0.643 0.000 0.833 190 S CB 1.345 64.391 63.200 -0.257 0.000 1.130 190 S HN 0.027 nan 8.310 nan 0.000 0.470 191 K N 1.419 121.097 120.400 -1.203 0.000 2.097 191 K HA 0.015 4.333 4.320 -0.002 0.000 0.206 191 K C 1.277 177.909 176.600 0.053 0.000 1.049 191 K CA 1.834 57.848 56.287 -0.454 0.000 0.933 191 K CB -0.178 32.278 32.500 -0.074 0.000 0.717 191 K HN 0.503 nan 8.250 nan 0.000 0.442 192 D N 1.090 121.442 120.400 -0.081 0.000 2.117 192 D HA -0.167 4.471 4.640 -0.002 0.000 0.197 192 D C 1.397 177.753 176.300 0.094 0.000 0.987 192 D CA 1.642 55.645 54.000 0.006 0.000 0.829 192 D CB -0.271 40.483 40.800 -0.077 0.000 0.961 192 D HN 0.420 nan 8.370 nan 0.000 0.460 193 D N 0.808 121.235 120.400 0.044 0.000 2.178 193 D HA -0.118 4.521 4.640 -0.002 0.000 0.202 193 D C 2.083 178.456 176.300 0.122 0.000 0.974 193 D CA 0.534 54.585 54.000 0.085 0.000 0.841 193 D CB -0.661 40.194 40.800 0.090 0.000 0.953 193 D HN 0.119 nan 8.370 nan 0.000 0.478 194 V N -0.118 119.880 119.914 0.140 0.000 2.358 194 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 194 V C 2.206 178.324 176.094 0.040 0.000 1.047 194 V CA 1.448 63.829 62.300 0.135 0.000 1.035 194 V CB -0.955 30.967 31.823 0.164 0.000 0.658 194 V HN 0.097 nan 8.190 nan 0.000 0.452 195 Y N 0.531 120.823 120.300 -0.013 0.000 2.224 195 Y HA -0.152 4.397 4.550 -0.002 0.000 0.289 195 Y C 2.576 178.456 175.900 -0.034 0.000 1.146 195 Y CA 1.277 59.347 58.100 -0.051 0.000 1.182 195 Y CB -0.308 38.132 38.460 -0.033 0.000 0.983 195 Y HN 0.094 nan 8.280 nan 0.000 0.524 196 K N 0.346 120.844 120.400 0.164 0.000 2.097 196 K HA -0.184 4.134 4.320 -0.002 0.000 0.206 196 K C 2.198 178.835 176.600 0.062 0.000 1.049 196 K CA 1.071 57.419 56.287 0.101 0.000 0.933 196 K CB -0.996 31.557 32.500 0.088 0.000 0.717 196 K HN 0.401 nan 8.250 nan 0.000 0.442 197 L N 1.000 122.261 121.223 0.062 0.000 2.046 197 L HA -0.143 4.195 4.340 -0.002 0.000 0.208 197 L C 2.246 179.109 176.870 -0.012 0.000 1.077 197 L CA 1.015 55.891 54.840 0.060 0.000 0.747 197 L CB -0.236 41.889 42.059 0.111 0.000 0.896 197 L HN 0.114 nan 8.230 nan 0.000 0.432 198 L N 0.264 121.415 121.223 -0.120 0.000 2.046 198 L HA -0.260 4.078 4.340 -0.002 0.000 0.208 198 L C 2.328 179.102 176.870 -0.160 0.000 1.077 198 L CA 2.210 56.855 54.840 -0.323 0.000 0.747 198 L CB -0.937 40.858 42.059 -0.441 0.000 0.896 198 L HN 0.504 nan 8.230 nan 0.000 0.432 199 E N -0.154 120.013 120.200 -0.054 0.000 2.106 199 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 199 E C 2.107 178.713 176.600 0.010 0.000 0.984 199 E CA 1.131 57.521 56.400 -0.017 0.000 0.806 199 E CB 0.113 29.815 29.700 0.002 0.000 0.750 199 E HN 0.483 nan 8.360 nan 0.000 0.458 200 K N -0.365 120.051 120.400 0.028 0.000 2.026 200 K HA -0.113 4.205 4.320 -0.002 0.000 0.208 200 K C 2.181 178.836 176.600 0.092 0.000 1.048 200 K CA 1.195 57.514 56.287 0.054 0.000 0.929 200 K CB -0.307 32.233 32.500 0.066 0.000 0.713 200 K HN 0.194 nan 8.250 nan 0.000 0.439 201 G N 1.939 110.826 108.800 0.144 0.000 2.418 201 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.217 201 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.217 201 G C 1.383 176.451 174.900 0.280 0.000 1.158 201 G CA 0.593 45.887 45.100 0.324 0.000 0.771 201 G HN 0.092 nan 8.290 nan 0.000 0.545 202 K N 0.886 121.402 120.400 0.193 0.000 2.057 202 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 202 K C 2.311 178.956 176.600 0.075 0.000 1.049 202 K CA 1.227 57.598 56.287 0.139 0.000 0.931 202 K CB -0.465 32.071 32.500 0.059 0.000 0.714 202 K HN 0.490 nan 8.250 nan 0.000 0.440 203 E N 0.481 120.711 120.200 0.050 0.000 2.072 203 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 203 E C 2.176 178.792 176.600 0.026 0.000 0.985 203 E CA 0.752 57.166 56.400 0.023 0.000 0.801 203 E CB -0.074 29.632 29.700 0.011 0.000 0.750 203 E HN 0.243 nan 8.360 nan 0.000 0.452 204 R N 0.603 121.130 120.500 0.047 0.000 2.148 204 R HA -0.070 4.269 4.340 -0.002 0.000 0.227 204 R C 2.370 178.682 176.300 0.019 0.000 1.103 204 R CA 0.775 56.897 56.100 0.037 0.000 0.983 204 R CB -0.192 30.141 30.300 0.056 0.000 0.874 204 R HN 0.042 nan 8.270 nan 0.000 0.451 205 R N 1.665 122.179 120.500 0.024 0.000 2.120 205 R HA -0.135 4.203 4.340 -0.002 0.000 0.234 205 R C 1.520 177.799 176.300 -0.034 0.000 1.123 205 R CA 1.494 57.587 56.100 -0.010 0.000 0.975 205 R CB 0.094 30.389 30.300 -0.007 0.000 0.866 205 R HN 0.091 nan 8.270 nan 0.000 0.446 206 K N -0.341 120.045 120.400 -0.022 0.000 2.209 206 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 206 K C 0.311 176.889 176.600 -0.036 0.000 1.048 206 K CA 1.134 57.401 56.287 -0.033 0.000 0.940 206 K CB -0.053 32.433 32.500 -0.024 0.000 0.729 206 K HN 0.104 nan 8.250 nan 0.000 0.451 207 T N 1.258 115.797 114.554 -0.026 0.000 2.871 207 T HA 0.127 4.476 4.350 -0.002 0.000 0.296 207 T C 0.606 175.285 174.700 -0.036 0.000 0.998 207 T CA 0.615 62.700 62.100 -0.024 0.000 1.162 207 T CB 0.782 69.642 68.868 -0.012 0.000 0.947 207 T HN 0.399 nan 8.240 nan 0.000 0.536 208 A N 3.275 126.074 122.820 -0.034 0.000 2.861 208 A HA -0.238 4.081 4.320 -0.002 0.000 0.261 208 A C 1.788 179.334 177.584 -0.065 0.000 1.351 208 A CA 1.603 53.616 52.037 -0.040 0.000 0.904 208 A CB -2.654 16.327 19.000 -0.032 0.000 1.076 208 A HN 0.839 nan 8.150 nan 0.000 0.729 209 T N -1.074 113.436 114.554 -0.074 0.000 2.639 209 T HA 0.030 4.379 4.350 -0.002 0.000 0.261 209 T C 1.755 176.396 174.700 -0.097 0.000 1.053 209 T CA 2.519 64.555 62.100 -0.107 0.000 1.158 209 T CB -0.308 68.502 68.868 -0.097 0.000 0.863 209 T HN 1.496 nan 8.240 nan 0.000 0.413 210 T N 0.041 114.556 114.554 -0.064 0.000 7.880 210 T HA -0.158 4.191 4.350 -0.002 0.000 0.303 210 T C -0.066 174.606 174.700 -0.048 0.000 2.087 210 T CA 0.977 63.048 62.100 -0.048 0.000 3.396 210 T CB -1.287 67.556 68.868 -0.042 0.000 1.703 210 T HN 0.403 nan 8.240 nan 0.000 0.997 211 L N 0.261 121.446 121.223 -0.065 0.000 2.740 211 L HA 0.276 4.615 4.340 -0.002 0.000 0.250 211 L C 0.877 177.706 176.870 -0.069 0.000 0.997 211 L CA -0.668 54.139 54.840 -0.055 0.000 0.968 211 L CB 0.962 42.995 42.059 -0.043 0.000 1.248 211 L HN -0.041 nan 8.230 nan 0.000 0.476 212 M N 0.285 119.850 119.600 -0.060 0.000 2.132 212 M HA -0.081 4.398 4.480 -0.002 0.000 0.263 212 M C 1.539 177.808 176.300 -0.052 0.000 1.065 212 M CA 1.778 57.041 55.300 -0.061 0.000 1.122 212 M CB -0.675 31.898 32.600 -0.046 0.000 1.365 212 M HN 0.604 nan 8.290 nan 0.000 0.411 213 N N 0.916 119.592 118.700 -0.040 0.000 2.084 213 N HA -0.081 4.657 4.740 -0.002 0.000 0.190 213 N C 1.756 177.245 175.510 -0.035 0.000 1.030 213 N CA 1.965 54.995 53.050 -0.033 0.000 0.849 213 N CB -0.400 38.071 38.487 -0.027 0.000 1.012 213 N HN 0.365 nan 8.380 nan 0.000 0.423 214 A N 0.337 123.137 122.820 -0.034 0.000 1.898 214 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 214 A C 2.195 179.762 177.584 -0.028 0.000 1.181 214 A CA 1.518 53.540 52.037 -0.025 0.000 0.620 214 A CB -0.715 18.277 19.000 -0.013 0.000 0.819 214 A HN 0.288 nan 8.150 nan 0.000 0.442 215 Q N 0.778 120.538 119.800 -0.066 0.000 2.050 215 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 215 Q C 2.246 178.195 176.000 -0.086 0.000 0.980 215 Q CA 2.692 58.420 55.803 -0.125 0.000 0.840 215 Q CB -0.380 28.226 28.738 -0.220 0.000 0.898 215 Q HN 0.744 nan 8.270 nan 0.000 0.424 216 S N -0.714 114.943 115.700 -0.072 0.000 2.383 216 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 216 S C 2.067 176.632 174.600 -0.058 0.000 1.026 216 S CA 1.195 59.360 58.200 -0.058 0.000 0.981 216 S CB -0.771 62.404 63.200 -0.040 0.000 0.818 216 S HN 0.520 nan 8.310 nan 0.000 0.472 217 S N 2.039 117.708 115.700 -0.052 0.000 2.402 217 S HA 0.055 4.524 4.470 -0.002 0.000 0.229 217 S C 1.920 176.468 174.600 -0.087 0.000 1.021 217 S CA 0.251 58.413 58.200 -0.064 0.000 0.974 217 S CB -0.411 62.757 63.200 -0.052 0.000 0.800 217 S HN 0.355 nan 8.310 nan 0.000 0.484 218 R N 1.929 122.400 120.500 -0.048 0.000 2.240 218 R HA 0.250 4.589 4.340 -0.002 0.000 0.203 218 R C 0.990 177.236 176.300 -0.089 0.000 1.011 218 R CA 0.688 56.768 56.100 -0.034 0.000 1.007 218 R CB -0.532 29.829 30.300 0.101 0.000 0.911 218 R HN 0.714 nan 8.270 nan 0.000 0.468 219 S N -0.163 115.480 115.700 -0.095 0.000 2.689 219 S HA 0.466 4.935 4.470 -0.002 0.000 0.306 219 S C -0.394 174.028 174.600 -0.297 0.000 1.104 219 S CA -0.876 57.244 58.200 -0.132 0.000 0.973 219 S CB 2.008 65.245 63.200 0.062 0.000 1.121 219 S HN 0.138 nan 8.310 nan 0.000 0.523 220 H N 1.046 120.123 119.070 0.011 0.000 2.457 220 H HA 0.569 5.123 4.556 -0.003 0.000 0.335 220 H C -0.266 175.046 175.328 -0.027 0.000 1.115 220 H CA -0.369 55.669 56.048 -0.017 0.000 1.219 220 H CB 1.686 31.426 29.762 -0.036 0.000 1.471 220 H HN 0.871 nan 8.280 nan 0.000 0.491 221 T N -0.368 114.245 114.554 0.098 0.000 2.807 221 T HA 0.455 4.803 4.350 -0.002 0.000 0.279 221 T C -0.399 174.351 174.700 0.082 0.000 0.993 221 T CA -0.898 61.212 62.100 0.016 0.000 0.970 221 T CB 1.398 70.269 68.868 0.006 0.000 0.950 221 T HN 0.302 nan 8.240 nan 0.000 0.441 222 V N 5.090 125.026 119.914 0.036 0.000 2.487 222 V HA 0.736 4.855 4.120 -0.002 0.000 0.298 222 V C -1.617 174.638 176.094 0.267 0.000 1.028 222 V CA -1.162 61.220 62.300 0.137 0.000 0.860 222 V CB 1.232 33.095 31.823 0.067 0.000 0.991 222 V HN 0.927 nan 8.190 nan 0.000 0.427 223 F N 6.002 126.096 119.950 0.239 0.000 2.426 223 F HA 0.749 5.274 4.527 -0.003 0.000 0.348 223 F C 0.071 175.964 175.800 0.156 0.000 1.124 223 F CA 0.076 58.256 58.000 0.301 0.000 1.008 223 F CB 1.842 40.976 39.000 0.223 0.000 1.139 223 F HN 0.513 nan 8.300 nan 0.000 0.452 224 S N 6.714 122.125 115.700 -0.481 0.000 2.500 224 S HA 0.761 5.230 4.470 -0.002 0.000 0.301 224 S C -0.965 173.354 174.600 -0.468 0.000 1.092 224 S CA -0.590 57.429 58.200 -0.301 0.000 1.030 224 S CB 0.787 63.899 63.200 -0.148 0.000 1.031 224 S HN 0.566 nan 8.310 nan 0.000 0.483 225 I N 4.186 124.620 120.570 -0.227 0.000 2.418 225 I HA 0.417 4.586 4.170 -0.002 0.000 0.287 225 I C -0.895 175.140 176.117 -0.137 0.000 1.008 225 I CA -0.879 60.317 61.300 -0.174 0.000 1.104 225 I CB 2.061 40.038 38.000 -0.038 0.000 1.264 225 I HN 0.300 nan 8.210 nan 0.000 0.438 226 V N 6.865 126.674 119.914 -0.175 0.000 2.394 226 V HA 0.408 4.527 4.120 -0.002 0.000 0.282 226 V C -0.075 175.811 176.094 -0.346 0.000 1.031 226 V CA -0.690 61.460 62.300 -0.251 0.000 0.881 226 V CB 1.820 33.477 31.823 -0.277 0.000 0.982 226 V HN 0.509 nan 8.190 nan 0.000 0.451 227 V N 2.512 122.220 119.914 -0.343 0.000 2.448 227 V HA 0.678 4.797 4.120 -0.002 0.000 0.295 227 V C -0.679 175.232 176.094 -0.305 0.000 1.025 227 V CA -0.442 61.701 62.300 -0.262 0.000 0.859 227 V CB 1.525 33.288 31.823 -0.100 0.000 0.988 227 V HN 0.856 nan 8.190 nan 0.000 0.431 228 H N 6.138 125.201 119.070 -0.011 0.000 2.572 228 H HA 0.804 5.358 4.556 -0.002 0.000 0.359 228 H C -0.520 174.771 175.328 -0.062 0.000 1.134 228 H CA -0.537 55.490 56.048 -0.035 0.000 1.187 228 H CB 2.581 32.322 29.762 -0.034 0.000 1.597 228 H HN 0.904 nan 8.280 nan 0.000 0.524 229 I N -0.949 119.627 120.570 0.011 0.000 2.908 229 I HA 0.330 4.498 4.170 -0.002 0.000 0.300 229 I C -0.568 175.460 176.117 -0.147 0.000 1.385 229 I CA -1.143 60.062 61.300 -0.158 0.000 1.004 229 I CB 2.156 39.929 38.000 -0.379 0.000 1.309 229 I HN 0.332 nan 8.210 nan 0.000 0.449 230 R N 2.643 123.034 120.500 -0.181 0.000 4.496 230 R HA 0.297 4.636 4.340 -0.002 0.000 0.211 230 R C -0.215 175.977 176.300 -0.181 0.000 1.738 230 R CA -0.281 55.738 56.100 -0.136 0.000 1.528 230 R CB -0.569 29.669 30.300 -0.103 0.000 1.414 230 R HN 0.575 nan 8.270 nan 0.000 0.812 231 E N 1.163 121.244 120.200 -0.198 0.000 2.324 231 E HA -0.008 4.341 4.350 -0.002 0.000 0.271 231 E C -0.000 176.535 176.600 -0.109 0.000 1.028 231 E CA -0.035 56.252 56.400 -0.190 0.000 0.890 231 E CB 0.347 29.957 29.700 -0.151 0.000 1.004 231 E HN 0.402 nan 8.360 nan 0.000 0.431 232 N N 1.763 120.412 118.700 -0.085 0.000 2.738 232 N HA -0.209 4.529 4.740 -0.002 0.000 0.249 232 N C 0.103 175.582 175.510 -0.052 0.000 1.047 232 N CA 0.540 53.559 53.050 -0.052 0.000 0.707 232 N CB -0.527 37.937 38.487 -0.037 0.000 0.937 232 N HN 0.613 nan 8.380 nan 0.000 0.545 233 G N -0.906 107.858 108.800 -0.061 0.000 5.021 233 G HA2 0.236 4.195 3.960 -0.002 0.000 0.254 233 G HA3 0.236 4.195 3.960 -0.002 0.000 0.254 233 G C 0.761 175.635 174.900 -0.045 0.000 0.932 233 G CA -0.221 44.849 45.100 -0.051 0.000 0.743 233 G HN 0.345 nan 8.290 nan 0.000 0.441 234 I N -0.284 120.263 120.570 -0.039 0.000 2.163 234 I HA -0.047 4.122 4.170 -0.002 0.000 0.240 234 I C 2.256 178.360 176.117 -0.022 0.000 1.081 234 I CA 1.297 62.579 61.300 -0.030 0.000 1.353 234 I CB 0.363 38.350 38.000 -0.022 0.000 1.054 234 I HN 0.046 nan 8.210 nan 0.000 0.407 235 E N 0.618 120.808 120.200 -0.018 0.000 2.051 235 E HA -0.090 4.259 4.350 -0.002 0.000 0.189 235 E C 2.113 178.703 176.600 -0.016 0.000 0.979 235 E CA 1.282 57.674 56.400 -0.014 0.000 0.803 235 E CB -0.713 28.981 29.700 -0.010 0.000 0.761 235 E HN 0.636 nan 8.360 nan 0.000 0.451 236 G N 0.850 109.639 108.800 -0.019 0.000 2.422 236 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 236 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 236 G C 0.496 175.382 174.900 -0.023 0.000 1.140 236 G CA 0.792 45.880 45.100 -0.020 0.000 0.775 236 G HN 0.164 nan 8.290 nan 0.000 0.545 237 E N 0.040 120.223 120.200 -0.028 0.000 3.628 237 E HA -0.126 4.223 4.350 -0.002 0.000 0.309 237 E C -0.783 175.796 176.600 -0.035 0.000 0.839 237 E CA 1.073 57.454 56.400 -0.031 0.000 1.123 237 E CB -1.610 28.075 29.700 -0.026 0.000 1.568 237 E HN 0.472 nan 8.360 nan 0.000 0.440 238 D N 0.722 121.101 120.400 -0.036 0.000 2.255 238 D HA 0.279 4.918 4.640 -0.002 0.000 0.249 238 D C 1.019 177.289 176.300 -0.050 0.000 1.078 238 D CA -0.030 53.946 54.000 -0.040 0.000 0.896 238 D CB 0.544 41.322 40.800 -0.037 0.000 1.194 238 D HN 0.016 nan 8.370 nan 0.000 0.429 239 M N 1.182 120.750 119.600 -0.053 0.000 2.508 239 M HA 0.380 4.859 4.480 -0.002 0.000 0.327 239 M C 0.060 176.322 176.300 -0.064 0.000 1.160 239 M CA -0.757 54.506 55.300 -0.063 0.000 0.980 239 M CB 1.293 33.858 32.600 -0.059 0.000 1.693 239 M HN 0.166 nan 8.290 nan 0.000 0.452 240 L N 1.166 122.343 121.223 -0.076 0.000 2.077 240 L HA 0.137 4.476 4.340 -0.002 0.000 0.225 240 L C 0.530 177.360 176.870 -0.067 0.000 1.117 240 L CA 0.958 55.750 54.840 -0.079 0.000 2.064 240 L CB -0.303 41.705 42.059 -0.084 0.000 1.738 240 L HN 0.691 nan 8.230 nan 0.000 0.927 241 K N -0.793 119.574 120.400 -0.056 0.000 2.263 241 K HA 0.507 4.825 4.320 -0.002 0.000 0.249 241 K C -0.942 175.678 176.600 0.033 0.000 1.076 241 K CA -0.583 55.683 56.287 -0.034 0.000 0.884 241 K CB 1.399 33.852 32.500 -0.078 0.000 1.394 241 K HN 0.315 nan 8.250 nan 0.000 0.476 242 I N -1.504 119.105 120.570 0.065 0.000 2.330 242 I HA 0.747 4.916 4.170 -0.002 0.000 0.289 242 I C -0.175 175.958 176.117 0.026 0.000 1.001 242 I CA -0.497 60.891 61.300 0.146 0.000 1.193 242 I CB 1.514 39.664 38.000 0.251 0.000 1.345 242 I HN 0.420 nan 8.210 nan 0.000 0.461 243 G N 5.460 114.241 108.800 -0.030 0.000 2.566 243 G HA2 0.550 4.509 3.960 -0.002 0.000 0.311 243 G HA3 0.550 4.509 3.960 -0.002 0.000 0.311 243 G C -1.129 173.747 174.900 -0.041 0.000 1.322 243 G CA -0.909 44.182 45.100 -0.015 0.000 0.969 243 G HN 0.647 nan 8.290 nan 0.000 0.490 244 K N 0.998 121.392 120.400 -0.010 0.000 2.206 244 K HA 0.478 4.797 4.320 -0.002 0.000 0.264 244 K C -1.169 175.437 176.600 0.010 0.000 0.967 244 K CA -0.747 55.529 56.287 -0.019 0.000 0.844 244 K CB 2.507 35.003 32.500 -0.005 0.000 1.099 244 K HN 0.285 nan 8.250 nan 0.000 0.441 245 L N 3.362 124.588 121.223 0.006 0.000 2.316 245 L HA 0.359 4.698 4.340 -0.002 0.000 0.280 245 L C -1.423 175.485 176.870 0.064 0.000 1.006 245 L CA -0.242 54.626 54.840 0.047 0.000 0.836 245 L CB 0.902 42.997 42.059 0.060 0.000 1.221 245 L HN 0.516 nan 8.230 nan 0.000 0.418 246 N N 5.462 124.216 118.700 0.091 0.000 2.421 246 N HA 0.591 5.330 4.740 -0.002 0.000 0.285 246 N C -1.468 174.150 175.510 0.180 0.000 1.027 246 N CA -0.533 52.590 53.050 0.122 0.000 0.918 246 N CB 1.489 40.047 38.487 0.119 0.000 1.152 246 N HN 0.386 nan 8.380 nan 0.000 0.485 247 L N 3.087 124.451 121.223 0.235 0.000 2.316 247 L HA 0.546 4.885 4.340 -0.002 0.000 0.280 247 L C -0.756 176.277 176.870 0.271 0.000 1.006 247 L CA -0.749 54.245 54.840 0.256 0.000 0.836 247 L CB 0.920 43.153 42.059 0.290 0.000 1.221 247 L HN 0.288 nan 8.230 nan 0.000 0.418 248 V N 2.158 122.243 119.914 0.284 0.000 2.604 248 V HA 0.417 4.536 4.120 -0.002 0.000 0.305 248 V C -0.480 175.768 176.094 0.256 0.000 1.043 248 V CA -0.646 61.810 62.300 0.260 0.000 0.888 248 V CB 2.763 34.728 31.823 0.236 0.000 0.995 248 V HN 0.575 nan 8.190 nan 0.000 0.429 249 D N 4.271 124.787 120.400 0.195 0.000 2.472 249 D HA 0.423 5.062 4.640 -0.002 0.000 0.234 249 D C -0.208 176.174 176.300 0.136 0.000 1.088 249 D CA -0.180 53.915 54.000 0.159 0.000 0.882 249 D CB 0.858 41.733 40.800 0.126 0.000 1.037 249 D HN 0.372 nan 8.370 nan 0.000 0.520 250 L N 1.530 122.839 121.223 0.142 0.000 2.472 250 L HA 0.431 4.770 4.340 -0.002 0.000 0.260 250 L C 1.250 178.117 176.870 -0.006 0.000 1.209 250 L CA -0.764 54.179 54.840 0.172 0.000 0.817 250 L CB 0.576 42.698 42.059 0.104 0.000 1.106 250 L HN 0.334 nan 8.230 nan 0.000 0.479 251 A N 0.676 123.396 122.820 -0.167 0.000 2.346 251 A HA 0.477 4.796 4.320 -0.002 0.000 0.252 251 A C 0.484 177.942 177.584 -0.210 0.000 1.089 251 A CA 0.112 51.975 52.037 -0.290 0.000 0.797 251 A CB 0.022 18.733 19.000 -0.483 0.000 1.047 251 A HN 0.786 nan 8.150 nan 0.000 0.494 252 G N 0.259 108.948 108.800 -0.185 0.000 2.491 252 G HA2 0.429 4.388 3.960 -0.002 0.000 0.238 252 G HA3 0.429 4.388 3.960 -0.002 0.000 0.238 252 G C 0.545 175.302 174.900 -0.239 0.000 1.277 252 G CA 0.473 45.456 45.100 -0.195 0.000 0.851 252 G HN 1.364 nan 8.290 nan 0.000 0.573 275 Q N 1.173 120.963 119.800 -0.017 0.000 2.135 275 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 275 Q C 1.301 177.308 176.000 0.013 0.000 0.981 275 Q CA 2.512 58.312 55.803 -0.006 0.000 0.856 275 Q CB 0.201 28.930 28.738 -0.016 0.000 0.902 275 Q HN 0.686 nan 8.270 nan 0.000 0.425 276 S N 0.267 115.988 115.700 0.034 0.000 2.368 276 S HA -0.178 4.291 4.470 -0.002 0.000 0.225 276 S C 1.857 176.485 174.600 0.046 0.000 1.030 276 S CA 1.168 59.395 58.200 0.044 0.000 0.999 276 S CB -0.466 62.813 63.200 0.131 0.000 0.844 276 S HN 0.426 nan 8.310 nan 0.000 0.459 277 L N 0.586 121.850 121.223 0.068 0.000 2.240 277 L HA 0.339 4.678 4.340 -0.002 0.000 0.211 277 L C 2.129 179.031 176.870 0.053 0.000 1.106 277 L CA 0.951 55.825 54.840 0.057 0.000 0.793 277 L CB -0.787 41.289 42.059 0.029 0.000 0.927 277 L HN 0.396 nan 8.230 nan 0.000 0.446 278 L N -1.206 120.041 121.223 0.039 0.000 2.093 278 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 278 L C 2.440 179.341 176.870 0.051 0.000 1.085 278 L CA 2.319 57.187 54.840 0.046 0.000 0.755 278 L CB -1.011 41.067 42.059 0.031 0.000 0.904 278 L HN 0.343 nan 8.230 nan 0.000 0.435 279 T N -1.182 113.395 114.554 0.037 0.000 2.788 279 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 279 T C 1.885 176.614 174.700 0.048 0.000 1.044 279 T CA 1.594 63.713 62.100 0.032 0.000 1.139 279 T CB -0.290 68.589 68.868 0.018 0.000 0.867 279 T HN 0.304 nan 8.240 nan 0.000 0.454 280 L N 0.952 122.210 121.223 0.059 0.000 2.046 280 L HA 0.169 4.508 4.340 -0.002 0.000 0.208 280 L C 2.556 179.532 176.870 0.176 0.000 1.077 280 L CA 2.212 57.111 54.840 0.098 0.000 0.747 280 L CB -1.157 40.945 42.059 0.072 0.000 0.896 280 L HN 0.340 nan 8.230 nan 0.000 0.432 281 G N -0.940 107.961 108.800 0.169 0.000 2.418 281 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 281 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 281 G C 1.646 176.637 174.900 0.150 0.000 1.158 281 G CA 0.425 45.659 45.100 0.224 0.000 0.771 281 G HN 0.253 nan 8.290 nan 0.000 0.545 282 R N 0.189 120.743 120.500 0.091 0.000 2.075 282 R HA -0.002 4.337 4.340 -0.002 0.000 0.232 282 R C 2.703 179.016 176.300 0.021 0.000 1.126 282 R CA 0.874 57.005 56.100 0.052 0.000 0.963 282 R CB -1.216 29.104 30.300 0.034 0.000 0.858 282 R HN 0.359 nan 8.270 nan 0.000 0.435 283 V N 1.756 121.675 119.914 0.008 0.000 2.343 283 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 283 V C 2.443 178.531 176.094 -0.010 0.000 1.051 283 V CA 1.319 63.581 62.300 -0.062 0.000 1.036 283 V CB -0.417 31.373 31.823 -0.053 0.000 0.654 283 V HN 0.125 nan 8.190 nan 0.000 0.451 284 I N 1.322 121.930 120.570 0.063 0.000 2.226 284 I HA -0.209 3.959 4.170 -0.002 0.000 0.245 284 I C 2.840 178.954 176.117 -0.005 0.000 1.100 284 I CA 2.423 63.741 61.300 0.030 0.000 1.374 284 I CB -1.800 36.207 38.000 0.012 0.000 1.057 284 I HN 0.562 nan 8.210 nan 0.000 0.413 285 T N -0.231 114.335 114.554 0.020 0.000 2.746 285 T HA -0.075 4.273 4.350 -0.002 0.000 0.267 285 T C 2.085 176.784 174.700 -0.001 0.000 1.039 285 T CA 1.256 63.364 62.100 0.013 0.000 1.142 285 T CB -0.614 68.275 68.868 0.036 0.000 0.866 285 T HN 0.273 nan 8.240 nan 0.000 0.444 286 A N 1.832 124.646 122.820 -0.010 0.000 1.902 286 A HA 0.142 4.461 4.320 -0.002 0.000 0.217 286 A C 2.505 180.074 177.584 -0.025 0.000 1.181 286 A CA 1.460 53.486 52.037 -0.018 0.000 0.623 286 A CB -0.953 18.021 19.000 -0.044 0.000 0.818 286 A HN 0.551 nan 8.150 nan 0.000 0.443 287 L N -0.506 120.697 121.223 -0.033 0.000 2.046 287 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 287 L C 2.529 179.387 176.870 -0.019 0.000 1.077 287 L CA 1.081 55.911 54.840 -0.017 0.000 0.747 287 L CB -0.655 41.408 42.059 0.007 0.000 0.896 287 L HN 0.251 nan 8.230 nan 0.000 0.432 288 V N -0.303 119.593 119.914 -0.029 0.000 2.295 288 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 288 V C 2.160 178.237 176.094 -0.028 0.000 1.049 288 V CA 1.884 64.159 62.300 -0.041 0.000 1.024 288 V CB -0.491 31.300 31.823 -0.053 0.000 0.648 288 V HN 0.441 nan 8.190 nan 0.000 0.447 289 D N -0.567 119.825 120.400 -0.015 0.000 2.084 289 D HA -0.016 4.622 4.640 -0.002 0.000 0.196 289 D C 1.295 177.591 176.300 -0.006 0.000 0.985 289 D CA 1.143 55.139 54.000 -0.007 0.000 0.826 289 D CB 0.226 41.027 40.800 0.001 0.000 0.978 289 D HN 0.343 nan 8.370 nan 0.000 0.456 290 R N -1.900 118.598 120.500 -0.004 0.000 3.197 290 R HA 0.282 4.621 4.340 -0.002 0.000 0.261 290 R C -0.396 175.906 176.300 0.004 0.000 1.015 290 R CA 0.063 56.163 56.100 0.001 0.000 0.949 290 R CB 0.263 30.566 30.300 0.005 0.000 1.256 290 R HN -0.064 nan 8.270 nan 0.000 0.514 291 A N 4.033 126.858 122.820 0.007 0.000 1.898 291 A HA 0.040 4.358 4.320 -0.002 0.000 0.216 291 A C -0.595 176.996 177.584 0.011 0.000 1.181 291 A CA 1.298 53.341 52.037 0.009 0.000 0.620 291 A CB -1.181 17.830 19.000 0.018 0.000 0.819 291 A HN 0.750 nan 8.150 nan 0.000 0.442 292 P HA -0.205 nan 4.420 nan 0.000 0.217 292 P C 0.413 177.748 177.300 0.058 0.000 1.162 292 P CA 1.818 64.943 63.100 0.041 0.000 0.901 292 P CB -0.275 31.454 31.700 0.049 0.000 0.793 293 H N -1.175 117.875 119.070 -0.033 0.000 2.539 293 H HA 0.590 5.145 4.556 -0.003 0.000 0.332 293 H C -1.440 173.829 175.328 -0.098 0.000 1.031 293 H CA -0.894 55.125 56.048 -0.049 0.000 1.206 293 H CB 1.249 30.988 29.762 -0.039 0.000 1.446 293 H HN -0.141 nan 8.280 nan 0.000 0.496 294 V N 7.218 126.787 119.914 -0.574 0.000 2.760 294 V HA 0.399 4.517 4.120 -0.002 0.000 0.309 294 V C -2.180 173.503 176.094 -0.684 0.000 1.077 294 V CA -2.145 59.825 62.300 -0.550 0.000 0.910 294 V CB 2.499 33.925 31.823 -0.662 0.000 1.008 294 V HN 0.861 nan 8.190 nan 0.000 0.424 295 P HA 0.088 nan 4.420 nan 0.000 0.254 295 P C 0.306 177.499 177.300 -0.178 0.000 1.631 295 P CA 0.139 63.100 63.100 -0.232 0.000 0.861 295 P CB -0.258 31.410 31.700 -0.054 0.000 1.663 296 Y N 1.805 122.060 120.300 -0.074 0.000 2.165 296 Y HA -0.223 4.326 4.550 -0.002 0.000 0.286 296 Y C 2.609 178.480 175.900 -0.048 0.000 1.155 296 Y CA 1.641 59.710 58.100 -0.051 0.000 1.164 296 Y CB -1.101 37.328 38.460 -0.052 0.000 0.978 296 Y HN 0.157 nan 8.280 nan 0.000 0.513 297 R N 0.385 120.948 120.500 0.105 0.000 2.237 297 R HA -0.143 4.195 4.340 -0.002 0.000 0.219 297 R C 1.699 178.013 176.300 0.023 0.000 1.080 297 R CA 1.404 57.533 56.100 0.049 0.000 0.995 297 R CB -0.474 29.843 30.300 0.028 0.000 0.875 297 R HN 0.212 nan 8.270 nan 0.000 0.462 298 E N 1.560 121.772 120.200 0.021 0.000 2.160 298 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 298 E C -0.067 176.535 176.600 0.003 0.000 0.991 298 E CA 1.217 57.624 56.400 0.012 0.000 0.810 298 E CB 0.153 29.860 29.700 0.012 0.000 0.742 298 E HN 0.321 nan 8.360 nan 0.000 0.466 299 S N -1.874 113.828 115.700 0.003 0.000 2.588 299 S HA 0.329 4.798 4.470 -0.002 0.000 0.275 299 S C 0.154 174.737 174.600 -0.028 0.000 1.130 299 S CA -0.867 57.324 58.200 -0.017 0.000 0.855 299 S CB 1.144 64.330 63.200 -0.024 0.000 1.116 299 S HN -0.045 nan 8.310 nan 0.000 0.472 300 K N 1.859 122.231 120.400 -0.046 0.000 2.097 300 K HA 0.004 4.322 4.320 -0.002 0.000 0.205 300 K C 1.800 178.352 176.600 -0.080 0.000 1.050 300 K CA 0.914 57.166 56.287 -0.059 0.000 0.938 300 K CB -0.706 31.760 32.500 -0.056 0.000 0.718 300 K HN 0.665 nan 8.250 nan 0.000 0.442 301 L N 1.265 122.414 121.223 -0.123 0.000 2.017 301 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 301 L C 1.857 178.643 176.870 -0.141 0.000 1.073 301 L CA 1.661 56.374 54.840 -0.212 0.000 0.745 301 L CB -0.505 41.294 42.059 -0.433 0.000 0.894 301 L HN 0.162 nan 8.230 nan 0.000 0.432 302 T N -0.875 113.635 114.554 -0.073 0.000 2.821 302 T HA -0.205 4.143 4.350 -0.002 0.000 0.267 302 T C 1.882 176.605 174.700 0.037 0.000 1.046 302 T CA 1.384 63.501 62.100 0.028 0.000 1.139 302 T CB -0.187 68.740 68.868 0.099 0.000 0.871 302 T HN 0.228 nan 8.240 nan 0.000 0.454 303 R N 0.899 121.397 120.500 -0.004 0.000 2.075 303 R HA 0.110 4.449 4.340 -0.002 0.000 0.232 303 R C 2.245 178.491 176.300 -0.090 0.000 1.126 303 R CA 1.133 57.208 56.100 -0.041 0.000 0.963 303 R CB -0.714 29.560 30.300 -0.043 0.000 0.858 303 R HN 0.364 nan 8.270 nan 0.000 0.435 304 L N -0.160 121.018 121.223 -0.076 0.000 2.056 304 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 304 L C 2.005 178.836 176.870 -0.065 0.000 1.078 304 L CA 1.102 55.901 54.840 -0.068 0.000 0.749 304 L CB -0.387 41.636 42.059 -0.061 0.000 0.901 304 L HN 0.230 nan 8.230 nan 0.000 0.433 305 L N -0.259 120.927 121.223 -0.061 0.000 2.610 305 L HA -0.122 4.216 4.340 -0.002 0.000 0.232 305 L C 2.457 179.290 176.870 -0.062 0.000 1.149 305 L CA 0.271 55.100 54.840 -0.019 0.000 0.872 305 L CB -0.392 41.666 42.059 -0.001 0.000 0.992 305 L HN 0.426 nan 8.230 nan 0.000 0.447 306 Q N 1.427 121.104 119.800 -0.205 0.000 2.077 306 Q HA -0.281 4.057 4.340 -0.002 0.000 0.206 306 Q C 1.967 177.748 176.000 -0.365 0.000 0.989 306 Q CA 2.572 58.049 55.803 -0.544 0.000 0.853 306 Q CB 0.105 28.390 28.738 -0.755 0.000 0.907 306 Q HN 0.709 nan 8.270 nan 0.000 0.418 307 E N -0.552 119.534 120.200 -0.189 0.000 2.150 307 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 307 E C 1.866 178.447 176.600 -0.031 0.000 0.985 307 E CA 1.602 57.942 56.400 -0.100 0.000 0.814 307 E CB -0.294 29.374 29.700 -0.053 0.000 0.752 307 E HN 0.146 nan 8.360 nan 0.000 0.466 308 S N 0.451 116.156 115.700 0.009 0.000 2.368 308 S HA -0.064 4.404 4.470 -0.002 0.000 0.224 308 S C 1.722 176.374 174.600 0.088 0.000 1.029 308 S CA 1.147 59.389 58.200 0.071 0.000 0.988 308 S CB -0.230 63.061 63.200 0.153 0.000 0.838 308 S HN 0.129 nan 8.310 nan 0.000 0.462 309 L N 0.507 121.796 121.223 0.110 0.000 2.027 309 L HA 0.115 4.453 4.340 -0.002 0.000 0.206 309 L C 2.136 179.079 176.870 0.122 0.000 1.074 309 L CA 1.791 56.727 54.840 0.160 0.000 0.745 309 L CB -0.761 41.460 42.059 0.270 0.000 0.898 309 L HN 0.443 nan 8.230 nan 0.000 0.433 310 G N -1.988 106.873 108.800 0.103 0.000 4.165 310 G HA2 0.461 4.419 3.960 -0.002 0.000 0.287 310 G HA3 0.461 4.419 3.960 -0.002 0.000 0.287 310 G C 0.424 175.352 174.900 0.047 0.000 1.019 310 G CA 0.385 45.545 45.100 0.099 0.000 0.806 310 G HN 0.421 nan 8.290 nan 0.000 0.447 311 G N 0.173 108.979 108.800 0.011 0.000 2.849 311 G HA2 0.456 4.415 3.960 -0.002 0.000 0.174 311 G HA3 0.456 4.415 3.960 -0.002 0.000 0.174 311 G C -0.238 174.672 174.900 0.018 0.000 1.370 311 G CA -0.971 44.129 45.100 -0.002 0.000 1.040 311 G HN 0.176 nan 8.290 nan 0.000 0.582 312 R N 0.418 120.931 120.500 0.023 0.000 3.235 312 R HA 0.446 4.784 4.340 -0.002 0.000 0.232 312 R C -0.560 175.779 176.300 0.064 0.000 1.475 312 R CA 0.081 56.210 56.100 0.048 0.000 1.405 312 R CB 0.198 30.528 30.300 0.051 0.000 1.266 312 R HN 0.351 nan 8.270 nan 0.000 0.650 313 T N 0.354 114.940 114.554 0.054 0.000 2.885 313 T HA 0.238 4.586 4.350 -0.002 0.000 0.322 313 T C -1.447 173.265 174.700 0.021 0.000 1.387 313 T CA -0.873 61.261 62.100 0.057 0.000 1.041 313 T CB 1.276 70.173 68.868 0.048 0.000 1.287 313 T HN 0.272 nan 8.240 nan 0.000 0.491 314 K N 2.712 123.114 120.400 0.003 0.000 2.253 314 K HA 0.573 4.892 4.320 -0.002 0.000 0.277 314 K C -0.626 175.959 176.600 -0.024 0.000 1.053 314 K CA -0.519 55.743 56.287 -0.042 0.000 0.892 314 K CB 1.366 33.807 32.500 -0.098 0.000 1.102 314 K HN 0.472 nan 8.250 nan 0.000 0.469 315 T N 1.133 115.665 114.554 -0.036 0.000 2.856 315 T HA 0.377 4.726 4.350 -0.002 0.000 0.283 315 T C -0.512 174.134 174.700 -0.090 0.000 1.008 315 T CA -0.685 61.380 62.100 -0.058 0.000 0.997 315 T CB 1.510 70.343 68.868 -0.058 0.000 0.992 315 T HN 0.317 nan 8.240 nan 0.000 0.454 316 S N 2.427 118.056 115.700 -0.117 0.000 2.521 316 S HA 0.621 5.090 4.470 -0.002 0.000 0.295 316 S C -0.839 173.643 174.600 -0.197 0.000 1.098 316 S CA -0.789 57.365 58.200 -0.077 0.000 0.999 316 S CB 0.866 64.100 63.200 0.058 0.000 1.034 316 S HN 0.478 nan 8.310 nan 0.000 0.483 317 I N 3.223 123.691 120.570 -0.170 0.000 2.433 317 I HA 0.465 4.633 4.170 -0.002 0.000 0.292 317 I C -0.611 175.515 176.117 0.015 0.000 1.001 317 I CA -0.599 60.566 61.300 -0.224 0.000 1.119 317 I CB 1.392 39.275 38.000 -0.194 0.000 1.289 317 I HN 0.588 nan 8.210 nan 0.000 0.438 318 I N 5.213 125.835 120.570 0.086 0.000 2.354 318 I HA 0.443 4.611 4.170 -0.002 0.000 0.286 318 I C 0.351 176.569 176.117 0.169 0.000 1.007 318 I CA -0.492 60.901 61.300 0.155 0.000 1.167 318 I CB 1.679 39.767 38.000 0.146 0.000 1.320 318 I HN 0.624 nan 8.210 nan 0.000 0.458 319 A N 4.818 127.705 122.820 0.111 0.000 2.260 319 A HA 0.674 4.993 4.320 -0.002 0.000 0.308 319 A C 0.216 177.864 177.584 0.106 0.000 1.254 319 A CA -0.429 51.698 52.037 0.150 0.000 0.874 319 A CB 0.370 19.404 19.000 0.058 0.000 1.153 319 A HN 0.693 nan 8.150 nan 0.000 0.527 320 T N 0.531 115.161 114.554 0.128 0.000 2.829 320 T HA 0.764 5.113 4.350 -0.002 0.000 0.282 320 T C -0.272 174.461 174.700 0.055 0.000 0.990 320 T CA -0.388 61.761 62.100 0.082 0.000 1.028 320 T CB 0.742 69.654 68.868 0.074 0.000 0.951 320 T HN 0.406 nan 8.240 nan 0.000 0.460 321 I N 1.280 121.872 120.570 0.037 0.000 2.865 321 I HA 0.465 4.633 4.170 -0.002 0.000 0.302 321 I C -0.102 176.023 176.117 0.014 0.000 1.140 321 I CA -1.019 60.294 61.300 0.022 0.000 1.021 321 I CB 2.586 40.597 38.000 0.019 0.000 1.233 321 I HN 0.700 nan 8.210 nan 0.000 0.427 322 S N 4.796 120.499 115.700 0.004 0.000 2.508 322 S HA 0.447 4.915 4.470 -0.002 0.000 0.284 322 S C -1.790 172.816 174.600 0.011 0.000 1.192 322 S CA -1.544 56.655 58.200 -0.001 0.000 1.070 322 S CB 1.135 64.326 63.200 -0.015 0.000 1.004 322 S HN 0.413 nan 8.310 nan 0.000 0.493 323 P HA 0.142 nan 4.420 nan 0.000 0.241 323 P C 0.720 178.046 177.300 0.043 0.000 1.191 323 P CA 0.133 63.255 63.100 0.035 0.000 0.771 323 P CB -0.434 31.289 31.700 0.038 0.000 0.929 324 G N 0.484 109.296 108.800 0.021 0.000 2.441 324 G HA2 0.023 3.982 3.960 -0.002 0.000 0.243 324 G HA3 0.023 3.982 3.960 -0.002 0.000 0.243 324 G C 0.715 175.629 174.900 0.023 0.000 1.281 324 G CA -0.036 45.072 45.100 0.013 0.000 0.854 324 G HN 0.305 nan 8.290 nan 0.000 0.560 325 H N 0.234 119.309 119.070 0.008 0.000 2.457 325 H HA -0.010 4.545 4.556 -0.002 0.000 0.294 325 H C 2.069 177.400 175.328 0.004 0.000 1.064 325 H CA 1.341 57.394 56.048 0.007 0.000 1.330 325 H CB 0.203 29.967 29.762 0.004 0.000 1.395 325 H HN 0.521 nan 8.280 nan 0.000 0.541 326 K N 0.277 120.366 120.400 -0.517 0.000 2.147 326 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 326 K C 0.380 176.896 176.600 -0.141 0.000 1.049 326 K CA 1.503 57.567 56.287 -0.371 0.000 0.936 326 K CB 0.160 32.454 32.500 -0.342 0.000 0.722 326 K HN 0.368 nan 8.250 nan 0.000 0.446 327 D N 0.585 120.930 120.400 -0.093 0.000 2.491 327 D HA 0.017 4.655 4.640 -0.002 0.000 0.228 327 D C 1.081 177.375 176.300 -0.010 0.000 1.183 327 D CA 0.017 53.990 54.000 -0.044 0.000 0.827 327 D CB 0.249 41.026 40.800 -0.037 0.000 0.989 327 D HN 0.282 nan 8.370 nan 0.000 0.494 328 I N 0.606 121.181 120.570 0.008 0.000 2.286 328 I HA -0.260 3.908 4.170 -0.002 0.000 0.248 328 I C 1.866 178.002 176.117 0.032 0.000 1.115 328 I CA 1.346 62.668 61.300 0.035 0.000 1.392 328 I CB 0.367 38.404 38.000 0.062 0.000 1.065 328 I HN -0.058 nan 8.210 nan 0.000 0.418 329 E N 0.159 120.375 120.200 0.026 0.000 2.051 329 E HA -0.313 4.035 4.350 -0.002 0.000 0.192 329 E C 1.983 178.600 176.600 0.029 0.000 0.991 329 E CA 1.517 57.935 56.400 0.030 0.000 0.799 329 E CB -0.109 29.605 29.700 0.024 0.000 0.748 329 E HN 0.423 nan 8.360 nan 0.000 0.449 330 E N 0.419 120.629 120.200 0.016 0.000 2.106 330 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 330 E C 1.945 178.561 176.600 0.026 0.000 0.984 330 E CA 1.526 57.935 56.400 0.017 0.000 0.806 330 E CB -0.128 29.569 29.700 -0.004 0.000 0.750 330 E HN 0.074 nan 8.360 nan 0.000 0.458 331 T N 1.810 116.374 114.554 0.016 0.000 2.746 331 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 331 T C 1.635 176.329 174.700 -0.011 0.000 1.039 331 T CA 1.147 63.252 62.100 0.009 0.000 1.142 331 T CB -0.314 68.558 68.868 0.008 0.000 0.866 331 T HN 0.162 nan 8.240 nan 0.000 0.444 332 L N 2.045 123.269 121.223 0.003 0.000 2.046 332 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 332 L C 2.584 179.462 176.870 0.013 0.000 1.077 332 L CA 2.590 57.426 54.840 -0.008 0.000 0.747 332 L CB -1.387 40.706 42.059 0.058 0.000 0.896 332 L HN 0.423 nan 8.230 nan 0.000 0.432 333 S N -1.498 114.237 115.700 0.058 0.000 2.368 333 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 333 S C 1.850 176.540 174.600 0.150 0.000 1.030 333 S CA 1.723 59.985 58.200 0.103 0.000 0.999 333 S CB -1.033 62.228 63.200 0.102 0.000 0.844 333 S HN 0.516 nan 8.310 nan 0.000 0.459 334 T N 3.006 117.649 114.554 0.148 0.000 2.746 334 T HA 0.117 4.466 4.350 -0.002 0.000 0.267 334 T C 1.744 176.529 174.700 0.141 0.000 1.039 334 T CA 1.417 63.664 62.100 0.245 0.000 1.142 334 T CB -0.532 68.461 68.868 0.207 0.000 0.866 334 T HN 0.307 nan 8.240 nan 0.000 0.444 335 L N 0.488 121.694 121.223 -0.030 0.000 2.046 335 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 335 L C 2.758 179.634 176.870 0.010 0.000 1.077 335 L CA 1.293 56.025 54.840 -0.181 0.000 0.747 335 L CB -0.469 41.086 42.059 -0.840 0.000 0.896 335 L HN 0.182 nan 8.230 nan 0.000 0.432 336 E N -0.754 119.491 120.200 0.075 0.000 2.106 336 E HA -0.244 4.105 4.350 -0.002 0.000 0.192 336 E C 1.849 178.588 176.600 0.232 0.000 0.984 336 E CA 1.073 57.616 56.400 0.237 0.000 0.806 336 E CB -0.325 29.506 29.700 0.218 0.000 0.750 336 E HN 0.426 nan 8.360 nan 0.000 0.458 337 Y N 0.564 120.895 120.300 0.052 0.000 2.145 337 Y HA -0.220 4.329 4.550 -0.002 0.000 0.286 337 Y C 2.078 177.950 175.900 -0.048 0.000 1.145 337 Y CA 1.723 59.787 58.100 -0.060 0.000 1.148 337 Y CB -0.517 37.763 38.460 -0.300 0.000 0.981 337 Y HN 0.038 nan 8.280 nan 0.000 0.507 338 A N -0.284 122.539 122.820 0.005 0.000 1.902 338 A HA -0.238 4.080 4.320 -0.002 0.000 0.217 338 A C 2.340 180.055 177.584 0.219 0.000 1.181 338 A CA 1.767 53.796 52.037 -0.014 0.000 0.623 338 A CB -1.390 17.551 19.000 -0.097 0.000 0.818 338 A HN 0.769 nan 8.150 nan 0.000 0.443 339 H N -0.232 119.014 119.070 0.294 0.000 2.353 339 H HA -0.058 4.496 4.556 -0.002 0.000 0.300 339 H C 2.286 177.636 175.328 0.036 0.000 1.090 339 H CA 1.720 57.894 56.048 0.210 0.000 1.327 339 H CB -0.010 29.890 29.762 0.229 0.000 1.383 339 H HN 0.447 nan 8.280 nan 0.000 0.508 340 R N 0.095 120.560 120.500 -0.058 0.000 2.075 340 R HA -0.055 4.284 4.340 -0.002 0.000 0.232 340 R C 2.623 178.786 176.300 -0.229 0.000 1.126 340 R CA 0.959 56.963 56.100 -0.160 0.000 0.963 340 R CB -0.214 30.034 30.300 -0.087 0.000 0.858 340 R HN 0.291 nan 8.270 nan 0.000 0.435 341 A N 1.433 124.070 122.820 -0.305 0.000 1.972 341 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 341 A C 2.035 179.505 177.584 -0.190 0.000 1.169 341 A CA 1.418 53.278 52.037 -0.295 0.000 0.635 341 A CB -0.347 18.401 19.000 -0.419 0.000 0.810 341 A HN 0.219 nan 8.150 nan 0.000 0.446 342 K N 0.001 120.301 120.400 -0.167 0.000 2.152 342 K HA -0.190 4.129 4.320 -0.002 0.000 0.206 342 K C 1.979 178.486 176.600 -0.155 0.000 1.048 342 K CA 1.421 57.626 56.287 -0.137 0.000 0.933 342 K CB -0.204 32.227 32.500 -0.115 0.000 0.721 342 K HN 0.568 nan 8.250 nan 0.000 0.447 343 N N 1.019 119.606 118.700 -0.189 0.000 2.309 343 N HA -0.103 4.636 4.740 -0.002 0.000 0.182 343 N C 0.252 175.700 175.510 -0.103 0.000 1.018 343 N CA 0.412 53.370 53.050 -0.155 0.000 0.876 343 N CB 0.009 38.398 38.487 -0.164 0.000 0.972 343 N HN 0.144 nan 8.380 nan 0.000 0.434 344 I N 1.980 122.494 120.570 -0.094 0.000 2.752 344 I HA -0.101 4.068 4.170 -0.002 0.000 0.287 344 I C 0.562 176.650 176.117 -0.048 0.000 1.188 344 I CA 0.157 61.422 61.300 -0.059 0.000 1.427 344 I CB 0.683 38.656 38.000 -0.045 0.000 1.365 344 I HN 0.242 nan 8.210 nan 0.000 0.585 345 Q N 5.487 125.270 119.800 -0.029 0.000 2.365 345 Q HA 0.549 4.887 4.340 -0.002 0.000 0.269 345 Q C -1.553 174.442 176.000 -0.008 0.000 1.061 345 Q CA -1.103 54.685 55.803 -0.025 0.000 0.816 345 Q CB 2.292 31.014 28.738 -0.025 0.000 1.325 345 Q HN 0.482 nan 8.270 nan 0.000 0.446 346 N N 1.438 120.132 118.700 -0.009 0.000 2.402 346 N HA 0.406 5.144 4.740 -0.002 0.000 0.294 346 N C -1.305 174.208 175.510 0.004 0.000 1.203 346 N CA -0.782 52.270 53.050 0.003 0.000 0.838 346 N CB 1.844 40.332 38.487 0.002 0.000 1.306 346 N HN 0.473 nan 8.380 nan 0.000 0.510 347 K N 1.468 121.878 120.400 0.018 0.000 2.473 347 K HA 0.398 4.717 4.320 -0.002 0.000 0.246 347 K C -2.437 174.190 176.600 0.045 0.000 1.011 347 K CA -1.295 55.007 56.287 0.025 0.000 0.984 347 K CB 1.629 34.145 32.500 0.026 0.000 1.250 347 K HN 0.331 nan 8.250 nan 0.000 0.454 348 P HA 0.285 nan 4.420 nan 0.000 0.285 348 P C -1.054 176.375 177.300 0.215 0.000 1.269 348 P CA -0.515 62.660 63.100 0.125 0.000 0.844 348 P CB 1.494 33.231 31.700 0.063 0.000 1.094 349 E N 0.071 120.445 120.200 0.289 0.000 2.407 349 E HA 0.355 4.703 4.350 -0.002 0.000 0.279 349 E C -1.561 175.007 176.600 -0.054 0.000 1.012 349 E CA -0.947 55.571 56.400 0.197 0.000 0.800 349 E CB 2.575 32.313 29.700 0.063 0.000 1.276 349 E HN 0.078 nan 8.360 nan 0.000 0.452 350 V N 2.526 122.217 119.914 -0.371 0.000 2.775 350 V HA 0.225 4.344 4.120 -0.002 0.000 0.299 350 V C -0.623 175.316 176.094 -0.258 0.000 1.062 350 V CA -0.258 61.667 62.300 -0.624 0.000 1.063 350 V CB 1.190 32.641 31.823 -0.621 0.000 0.994 350 V HN 0.576 nan 8.190 nan 0.000 0.483 351 N N 5.374 123.955 118.700 -0.198 0.000 2.801 351 N HA 0.224 4.963 4.740 -0.002 0.000 0.235 351 N C -0.387 175.074 175.510 -0.081 0.000 1.069 351 N CA -0.191 52.802 53.050 -0.096 0.000 0.946 351 N CB 0.976 39.435 38.487 -0.047 0.000 1.212 351 N HN 0.783 nan 8.380 nan 0.000 0.509 352 Q N -0.138 119.615 119.800 -0.079 0.000 2.235 352 Q HA 0.509 4.847 4.340 -0.002 0.000 0.250 352 Q C -0.603 175.370 176.000 -0.046 0.000 0.909 352 Q CA -0.650 55.114 55.803 -0.065 0.000 0.910 352 Q CB 1.806 30.504 28.738 -0.066 0.000 1.223 352 Q HN -0.047 nan 8.270 nan 0.000 0.432 353 K N 1.972 122.347 120.400 -0.042 0.000 2.267 353 K HA 0.533 4.852 4.320 -0.002 0.000 0.246 353 K C -1.723 174.854 176.600 -0.039 0.000 0.954 353 K CA -0.878 55.386 56.287 -0.038 0.000 0.824 353 K CB 1.623 34.098 32.500 -0.042 0.000 1.167 353 K HN 0.662 nan 8.250 nan 0.000 0.431 354 L N 1.296 122.498 121.223 -0.034 0.000 2.330 354 L HA 0.594 4.932 4.340 -0.002 0.000 0.271 354 L C -0.471 176.380 176.870 -0.033 0.000 1.013 354 L CA 0.119 54.940 54.840 -0.032 0.000 0.816 354 L CB 2.102 44.145 42.059 -0.026 0.000 1.287 354 L HN 0.793 nan 8.230 nan 0.000 0.435 355 T N 0.000 114.536 114.554 -0.031 0.000 3.816 355 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 355 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 355 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658