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 2wjm_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.314 177.584 -0.450 0.000 1.274 1 A CA 0.000 51.813 52.037 -0.374 0.000 0.836 1 A CB 0.000 18.662 19.000 -0.564 0.000 0.831 2 D N 1.524 121.718 120.400 -0.342 0.000 2.441 2 D HA 0.385 5.025 4.640 0.000 0.000 0.221 2 D C 0.314 176.453 176.300 -0.269 0.000 1.156 2 D CA -0.029 53.817 54.000 -0.258 0.000 0.896 2 D CB 0.066 40.758 40.800 -0.181 0.000 1.028 2 D HN 0.415 nan 8.370 nan 0.000 0.509 3 Y N 1.590 121.843 120.300 -0.078 0.000 2.333 3 Y HA -0.152 4.398 4.550 0.001 0.000 0.290 3 Y C 2.323 178.108 175.900 -0.192 0.000 1.144 3 Y CA 0.753 58.801 58.100 -0.087 0.000 1.228 3 Y CB -0.001 38.408 38.460 -0.085 0.000 0.985 3 Y HN 0.422 nan 8.280 nan 0.000 0.542 4 Q N -0.440 119.314 119.800 -0.078 0.000 2.226 4 Q HA -0.137 4.204 4.340 0.000 0.000 0.204 4 Q C 2.269 178.211 176.000 -0.097 0.000 0.975 4 Q CA 1.827 57.544 55.803 -0.143 0.000 0.866 4 Q CB -0.826 27.840 28.738 -0.121 0.000 0.915 4 Q HN 0.660 nan 8.270 nan 0.000 0.440 5 T N -2.053 112.455 114.554 -0.076 0.000 2.995 5 T HA 0.005 4.356 4.350 0.000 0.000 0.269 5 T C 1.910 176.606 174.700 -0.007 0.000 1.091 5 T CA 0.587 62.654 62.100 -0.055 0.000 1.128 5 T CB -0.146 68.677 68.868 -0.076 0.000 0.891 5 T HN 0.164 nan 8.240 nan 0.000 0.492 6 I N -0.439 120.158 120.570 0.046 0.000 2.429 6 I HA 0.230 4.401 4.170 0.000 0.000 0.247 6 I C 0.766 177.041 176.117 0.262 0.000 1.099 6 I CA 0.219 61.616 61.300 0.161 0.000 1.422 6 I CB 0.095 38.265 38.000 0.284 0.000 1.112 6 I HN 0.423 nan 8.210 nan 0.000 0.430 7 Y N -1.849 118.469 120.300 0.030 0.000 2.713 7 Y HA 0.432 4.982 4.550 0.001 0.000 0.335 7 Y C -0.861 175.036 175.900 -0.006 0.000 1.222 7 Y CA -1.763 56.341 58.100 0.007 0.000 1.061 7 Y CB 0.268 38.736 38.460 0.013 0.000 1.314 7 Y HN -0.343 nan 8.280 nan 0.000 0.453 8 T N 3.104 117.580 114.554 -0.129 0.000 2.727 8 T HA 0.171 4.521 4.350 0.000 0.000 0.295 8 T C 0.667 175.196 174.700 -0.285 0.000 0.915 8 T CA -0.232 61.737 62.100 -0.218 0.000 1.066 8 T CB 0.959 69.768 68.868 -0.099 0.000 0.891 8 T HN 0.744 nan 8.240 nan 0.000 0.516 9 Q N 2.518 122.062 119.800 -0.426 0.000 2.079 9 Q HA 0.088 4.428 4.340 0.000 0.000 0.200 9 Q C 0.318 176.272 176.000 -0.078 0.000 0.974 9 Q CA 0.993 56.628 55.803 -0.280 0.000 0.840 9 Q CB 0.149 28.726 28.738 -0.269 0.000 0.898 9 Q HN 0.653 nan 8.270 nan 0.000 0.430 10 I N 1.354 121.873 120.570 -0.085 0.000 2.448 10 I HA 0.196 4.366 4.170 0.000 0.000 0.281 10 I C -0.652 175.440 176.117 -0.042 0.000 1.027 10 I CA -0.510 60.766 61.300 -0.039 0.000 1.111 10 I CB 1.607 39.585 38.000 -0.038 0.000 1.236 10 I HN 0.037 nan 8.210 nan 0.000 0.452 11 Q N 4.007 123.794 119.800 -0.023 0.000 2.299 11 Q HA 0.692 5.032 4.340 0.000 0.000 0.246 11 Q C -0.183 175.806 176.000 -0.018 0.000 0.935 11 Q CA -0.572 55.215 55.803 -0.027 0.000 0.887 11 Q CB 2.167 30.889 28.738 -0.026 0.000 1.223 11 Q HN 0.773 nan 8.270 nan 0.000 0.439 12 A N 2.432 125.237 122.820 -0.025 0.000 2.325 12 A HA 0.722 5.042 4.320 0.000 0.000 0.333 12 A C -0.701 176.855 177.584 -0.046 0.000 1.155 12 A CA -0.736 51.282 52.037 -0.032 0.000 0.814 12 A CB 1.012 19.994 19.000 -0.029 0.000 1.206 12 A HN 0.555 nan 8.150 nan 0.000 0.482 13 R N 0.269 120.726 120.500 -0.071 0.000 2.686 13 R HA 0.778 5.118 4.340 0.000 0.000 0.286 13 R C -0.177 176.063 176.300 -0.100 0.000 0.969 13 R CA -0.221 55.801 56.100 -0.129 0.000 0.898 13 R CB 1.964 32.150 30.300 -0.189 0.000 1.183 13 R HN 1.174 nan 8.270 nan 0.000 0.456 14 G N 1.589 110.330 108.800 -0.098 0.000 2.600 14 G HA2 0.554 4.514 3.960 0.000 0.000 0.293 14 G HA3 0.554 4.514 3.960 0.000 0.000 0.293 14 G C -2.723 172.167 174.900 -0.017 0.000 1.408 14 G CA -0.780 44.291 45.100 -0.050 0.000 0.782 14 G HN 0.330 nan 8.290 nan 0.000 0.482 15 P HA 0.180 nan 4.420 nan 0.000 0.269 15 P C -0.164 177.189 177.300 0.089 0.000 1.209 15 P CA -0.156 62.974 63.100 0.050 0.000 0.776 15 P CB 0.263 31.968 31.700 0.008 0.000 0.876 16 H N 2.107 121.219 119.070 0.071 0.000 2.732 16 H HA 0.248 4.804 4.556 0.000 0.000 0.351 16 H C -0.443 174.911 175.328 0.043 0.000 1.090 16 H CA -0.324 55.778 56.048 0.090 0.000 1.431 16 H CB 0.399 30.241 29.762 0.133 0.000 1.447 16 H HN 0.258 nan 8.280 nan 0.000 0.582 17 I N 3.218 123.766 120.570 -0.037 0.000 2.396 17 I HA 0.126 4.296 4.170 0.000 0.000 0.292 17 I C 0.111 176.168 176.117 -0.100 0.000 0.999 17 I CA -0.273 60.965 61.300 -0.103 0.000 1.310 17 I CB 1.549 39.529 38.000 -0.033 0.000 1.404 17 I HN 0.594 nan 8.210 nan 0.000 0.496 18 T N 5.242 119.715 114.554 -0.136 0.000 2.881 18 T HA 0.382 4.732 4.350 0.000 0.000 0.291 18 T C -0.417 174.238 174.700 -0.074 0.000 0.990 18 T CA -0.466 61.587 62.100 -0.078 0.000 0.976 18 T CB 1.624 70.445 68.868 -0.077 0.000 0.970 18 T HN 0.146 nan 8.240 nan 0.000 0.438 19 V N 3.119 122.991 119.914 -0.070 0.000 2.383 19 V HA 0.429 4.550 4.120 0.000 0.000 0.275 19 V C 0.715 176.750 176.094 -0.098 0.000 1.036 19 V CA -0.614 61.637 62.300 -0.081 0.000 0.889 19 V CB 1.553 33.325 31.823 -0.085 0.000 0.985 19 V HN 0.956 nan 8.190 nan 0.000 0.459 20 S N 4.081 119.727 115.700 -0.091 0.000 2.549 20 S HA 0.522 4.992 4.470 0.000 0.000 0.279 20 S C 0.459 174.972 174.600 -0.144 0.000 1.321 20 S CA 0.012 58.152 58.200 -0.099 0.000 1.054 20 S CB 0.560 63.721 63.200 -0.066 0.000 0.899 20 S HN 1.021 nan 8.310 nan 0.000 0.497 21 G N 2.185 110.862 108.800 -0.205 0.000 2.462 21 G HA2 0.305 4.265 3.960 0.000 0.000 0.319 21 G HA3 0.305 4.265 3.960 0.000 0.000 0.319 21 G C 0.399 175.159 174.900 -0.233 0.000 1.171 21 G CA -0.530 44.383 45.100 -0.312 0.000 0.920 21 G HN 0.867 nan 8.290 nan 0.000 0.499 22 E N -0.559 119.500 120.200 -0.234 0.000 2.209 22 E HA -0.039 4.312 4.350 0.000 0.000 0.196 22 E C 0.135 176.862 176.600 0.212 0.000 0.993 22 E CA 0.929 57.345 56.400 0.026 0.000 0.819 22 E CB 0.092 29.902 29.700 0.183 0.000 0.745 22 E HN 0.498 nan 8.360 nan 0.000 0.477 23 W N -3.199 118.080 121.300 -0.035 0.000 3.025 23 W HA 0.530 5.190 4.660 0.000 0.000 0.343 23 W C 0.253 176.769 176.519 -0.005 0.000 1.246 23 W CA -0.368 56.974 57.345 -0.006 0.000 1.178 23 W CB 0.414 29.882 29.460 0.013 0.000 1.463 23 W HN 0.000 nan 8.180 nan 0.000 0.578 24 G N 0.884 109.825 108.800 0.235 0.000 2.159 24 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 24 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 24 G C 0.480 175.492 174.900 0.187 0.000 0.977 24 G CA 0.501 45.769 45.100 0.280 0.000 0.652 24 G HN 0.592 nan 8.290 nan 0.000 0.531 25 D N 0.585 121.021 120.400 0.060 0.000 2.144 25 D HA -0.059 4.581 4.640 0.000 0.000 0.199 25 D C 2.144 178.495 176.300 0.085 0.000 0.984 25 D CA 1.143 55.167 54.000 0.039 0.000 0.834 25 D CB -0.138 40.666 40.800 0.007 0.000 0.955 25 D HN 0.422 nan 8.370 nan 0.000 0.465 26 N N 0.860 119.616 118.700 0.094 0.000 2.550 26 N HA -0.071 4.669 4.740 0.000 0.000 0.186 26 N C 0.259 175.812 175.510 0.072 0.000 1.110 26 N CA 0.526 53.622 53.050 0.076 0.000 0.912 26 N CB 0.150 38.677 38.487 0.066 0.000 0.968 26 N HN 0.222 nan 8.380 nan 0.000 0.448 27 D N 0.085 120.551 120.400 0.110 0.000 2.424 27 D HA 0.084 4.725 4.640 0.000 0.000 0.220 27 D C 0.018 176.310 176.300 -0.013 0.000 1.150 27 D CA -0.038 53.968 54.000 0.010 0.000 0.831 27 D CB 0.630 41.383 40.800 -0.077 0.000 0.981 27 D HN 0.138 nan 8.370 nan 0.000 0.500 28 R N 0.621 121.182 120.500 0.102 0.000 2.340 28 R HA 0.473 4.813 4.340 0.000 0.000 0.300 28 R C -0.400 175.917 176.300 0.028 0.000 1.069 28 R CA -0.247 55.909 56.100 0.094 0.000 0.984 28 R CB 2.019 32.390 30.300 0.118 0.000 1.003 28 R HN -0.176 nan 8.270 nan 0.000 0.459 29 V N 1.546 121.461 119.914 0.002 0.000 2.789 29 V HA 0.781 4.901 4.120 0.000 0.000 0.311 29 V C -0.035 176.054 176.094 -0.009 0.000 1.073 29 V CA -0.247 62.044 62.300 -0.016 0.000 0.921 29 V CB 2.137 33.931 31.823 -0.048 0.000 1.009 29 V HN 1.038 nan 8.190 nan 0.000 0.426 30 G N 2.277 111.073 108.800 -0.007 0.000 2.627 30 G HA2 0.171 4.131 3.960 0.000 0.000 0.680 30 G HA3 0.171 4.131 3.960 0.000 0.000 0.680 30 G C -1.156 173.738 174.900 -0.011 0.000 1.341 30 G CA -0.347 44.754 45.100 0.000 0.000 0.835 30 G HN 0.756 nan 8.290 nan 0.000 0.643 31 K N 2.744 123.146 120.400 0.003 0.000 2.234 31 K HA 0.714 5.034 4.320 0.000 0.000 0.277 31 K C -1.689 174.913 176.600 0.004 0.000 1.038 31 K CA -1.122 55.157 56.287 -0.014 0.000 0.888 31 K CB 1.073 33.579 32.500 0.011 0.000 1.091 31 K HN 0.683 nan 8.250 nan 0.000 0.467 32 P HA 0.245 nan 4.420 nan 0.000 0.268 32 P C -0.596 176.609 177.300 -0.159 0.000 1.205 32 P CA -0.145 62.821 63.100 -0.223 0.000 0.771 32 P CB 0.143 31.613 31.700 -0.384 0.000 0.858 33 F N 0.267 119.970 119.950 -0.412 0.000 2.620 33 F HA 0.696 5.223 4.527 0.001 0.000 0.320 33 F C -1.392 174.065 175.800 -0.572 0.000 1.069 33 F CA -1.702 56.098 58.000 -0.334 0.000 0.953 33 F CB 0.909 39.855 39.000 -0.090 0.000 1.322 33 F HN 0.119 nan 8.300 nan 0.000 0.479 34 Y N 0.432 120.790 120.300 0.097 0.000 2.364 34 Y HA 0.547 5.097 4.550 0.000 0.000 0.340 34 Y C 0.062 176.036 175.900 0.123 0.000 0.975 34 Y CA -1.029 57.077 58.100 0.010 0.000 1.089 34 Y CB 2.019 40.503 38.460 0.041 0.000 1.192 34 Y HN 0.784 nan 8.280 nan 0.000 0.454 35 S N 3.260 119.051 115.700 0.152 0.000 2.438 35 S HA 0.139 4.609 4.470 0.000 0.000 0.316 35 S C 0.629 175.336 174.600 0.177 0.000 1.084 35 S CA -0.553 57.773 58.200 0.211 0.000 1.107 35 S CB 0.117 63.418 63.200 0.167 0.000 0.981 35 S HN 0.691 nan 8.310 nan 0.000 0.466 36 Y N 5.474 125.801 120.300 0.046 0.000 2.128 36 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 36 Y C 1.173 176.939 175.900 -0.224 0.000 1.154 36 Y CA 1.956 59.970 58.100 -0.143 0.000 1.149 36 Y CB -0.317 37.971 38.460 -0.287 0.000 0.976 36 Y HN 0.844 nan 8.280 nan 0.000 0.505 37 W N -0.634 120.678 121.300 0.020 0.000 2.418 37 W HA -0.119 4.542 4.660 0.000 0.000 0.292 37 W C 2.264 178.739 176.519 -0.074 0.000 1.213 37 W CA 0.926 58.227 57.345 -0.072 0.000 1.283 37 W CB -0.761 28.725 29.460 0.043 0.000 1.119 37 W HN 0.139 nan 8.180 nan 0.000 0.542 38 L N 0.903 122.220 121.223 0.156 0.000 2.046 38 L HA 0.016 4.356 4.340 0.000 0.000 0.208 38 L C 2.336 179.210 176.870 0.007 0.000 1.077 38 L CA 2.427 57.315 54.840 0.078 0.000 0.747 38 L CB -1.386 40.708 42.059 0.058 0.000 0.896 38 L HN 0.034 nan 8.230 nan 0.000 0.432 39 G N -0.738 108.033 108.800 -0.048 0.000 2.516 39 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 39 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 39 G C 1.603 176.430 174.900 -0.121 0.000 1.107 39 G CA 0.766 45.814 45.100 -0.087 0.000 0.747 39 G HN 0.432 nan 8.290 nan 0.000 0.567 40 K N -0.115 120.199 120.400 -0.142 0.000 2.148 40 K HA -0.012 4.308 4.320 0.000 0.000 0.204 40 K C 1.764 178.398 176.600 0.056 0.000 1.050 40 K CA 1.234 57.499 56.287 -0.037 0.000 0.942 40 K CB 0.030 32.530 32.500 0.000 0.000 0.724 40 K HN 0.638 nan 8.250 nan 0.000 0.446 41 I N -4.466 116.128 120.570 0.040 0.000 4.225 41 I HA 0.356 4.526 4.170 0.000 0.000 0.327 41 I C 0.353 176.485 176.117 0.024 0.000 1.422 41 I CA -0.538 60.791 61.300 0.048 0.000 1.150 41 I CB 1.513 39.550 38.000 0.061 0.000 1.192 41 I HN -0.060 nan 8.210 nan 0.000 0.440 42 G N -0.410 108.398 108.800 0.012 0.000 2.554 42 G HA2 0.222 4.183 3.960 0.000 0.000 0.306 42 G HA3 0.222 4.183 3.960 0.000 0.000 0.306 42 G C -2.038 172.863 174.900 0.001 0.000 1.320 42 G CA -0.618 44.487 45.100 0.008 0.000 0.800 42 G HN -0.009 nan 8.290 nan 0.000 0.481 43 D N 0.223 120.625 120.400 0.003 0.000 2.424 43 D HA 0.371 5.011 4.640 0.000 0.000 0.244 43 D C 1.429 177.729 176.300 -0.000 0.000 1.134 43 D CA 0.459 54.464 54.000 0.008 0.000 0.881 43 D CB 1.749 42.553 40.800 0.007 0.000 1.191 43 D HN 0.450 nan 8.370 nan 0.000 0.445 44 A N 4.102 126.945 122.820 0.038 0.000 2.067 44 A HA -0.110 4.210 4.320 0.000 0.000 0.217 44 A C 1.215 178.768 177.584 -0.051 0.000 1.156 44 A CA 0.577 52.646 52.037 0.053 0.000 0.683 44 A CB -0.110 18.984 19.000 0.157 0.000 0.808 44 A HN 0.697 nan 8.150 nan 0.000 0.455 45 Q N 0.389 120.133 119.800 -0.092 0.000 2.296 45 Q HA 0.476 4.816 4.340 0.000 0.000 0.262 45 Q C -1.333 174.404 176.000 -0.438 0.000 0.981 45 Q CA -0.064 55.472 55.803 -0.445 0.000 0.905 45 Q CB 0.375 28.963 28.738 -0.249 0.000 1.186 45 Q HN 0.514 nan 8.270 nan 0.000 0.399 46 I N 3.793 123.936 120.570 -0.712 0.000 2.404 46 I HA 0.540 4.710 4.170 0.000 0.000 0.293 46 I C 0.501 176.330 176.117 -0.480 0.000 0.992 46 I CA -0.186 60.745 61.300 -0.614 0.000 1.149 46 I CB 1.751 39.170 38.000 -0.969 0.000 1.315 46 I HN 0.939 nan 8.210 nan 0.000 0.446 47 G N 6.736 115.399 108.800 -0.227 0.000 2.828 47 G HA2 -0.131 3.830 3.960 0.000 0.000 0.463 47 G HA3 -0.131 3.830 3.960 0.000 0.000 0.463 47 G C -2.932 171.895 174.900 -0.122 0.000 1.394 47 G CA -1.041 43.989 45.100 -0.117 0.000 0.862 47 G HN 0.453 nan 8.290 nan 0.000 0.540 48 P HA 0.599 nan 4.420 nan 0.000 0.286 48 P C -0.040 177.265 177.300 0.007 0.000 1.293 48 P CA -0.430 62.657 63.100 -0.022 0.000 0.770 48 P CB 0.885 32.583 31.700 -0.004 0.000 1.206 49 I N -1.177 119.406 120.570 0.022 0.000 2.785 49 I HA 0.356 4.526 4.170 0.000 0.000 0.302 49 I C -1.066 175.092 176.117 0.068 0.000 1.069 49 I CA -1.410 59.918 61.300 0.047 0.000 1.045 49 I CB 1.913 39.932 38.000 0.032 0.000 1.236 49 I HN 0.190 nan 8.210 nan 0.000 0.429 50 Y N 6.321 126.601 120.300 -0.034 0.000 2.316 50 Y HA 0.381 4.931 4.550 0.001 0.000 0.331 50 Y C -0.172 175.705 175.900 -0.039 0.000 1.083 50 Y CA -0.146 57.927 58.100 -0.046 0.000 1.206 50 Y CB 0.923 39.337 38.460 -0.076 0.000 1.195 50 Y HN 0.519 nan 8.280 nan 0.000 0.497 51 L N 4.456 125.226 121.223 -0.755 0.000 2.242 51 L HA 0.429 4.769 4.340 0.000 0.000 0.202 51 L C 0.967 177.341 176.870 -0.827 0.000 1.217 51 L CA 0.311 54.793 54.840 -0.596 0.000 1.714 51 L CB -0.843 40.997 42.059 -0.365 0.000 1.482 51 L HN 0.939 nan 8.230 nan 0.000 0.853 52 G N -1.403 106.988 108.800 -0.682 0.000 2.716 52 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 52 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 52 G C 0.402 175.261 174.900 -0.069 0.000 1.337 52 G CA -0.172 44.739 45.100 -0.314 0.000 0.829 52 G HN 0.656 nan 8.290 nan 0.000 0.599 53 A N 0.838 123.682 122.820 0.041 0.000 1.933 53 A HA 0.132 4.453 4.320 0.000 0.000 0.218 53 A C 2.788 180.425 177.584 0.089 0.000 1.175 53 A CA 3.105 55.173 52.037 0.050 0.000 0.628 53 A CB -0.686 18.351 19.000 0.062 0.000 0.814 53 A HN 2.355 nan 8.150 nan 0.000 0.444 54 S N -0.748 115.031 115.700 0.131 0.000 2.395 54 S HA 0.088 4.558 4.470 0.000 0.000 0.225 54 S C 2.031 176.757 174.600 0.210 0.000 1.027 54 S CA 1.110 59.414 58.200 0.174 0.000 0.965 54 S CB -0.986 62.317 63.200 0.172 0.000 0.812 54 S HN 0.609 nan 8.310 nan 0.000 0.482 55 G N 2.016 110.907 108.800 0.152 0.000 2.402 55 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 55 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 55 G C 1.406 176.511 174.900 0.342 0.000 1.162 55 G CA 0.858 46.115 45.100 0.261 0.000 0.777 55 G HN 0.532 nan 8.290 nan 0.000 0.539 56 I N 1.429 122.083 120.570 0.140 0.000 2.142 56 I HA -0.203 3.967 4.170 0.000 0.000 0.240 56 I C 3.329 179.519 176.117 0.122 0.000 1.078 56 I CA 1.077 62.434 61.300 0.096 0.000 1.343 56 I CB -0.269 37.727 38.000 -0.006 0.000 1.046 56 I HN 0.242 nan 8.210 nan 0.000 0.405 57 A N 0.777 123.642 122.820 0.075 0.000 1.917 57 A HA -0.250 4.070 4.320 0.000 0.000 0.219 57 A C 2.548 180.193 177.584 0.103 0.000 1.182 57 A CA 2.114 54.113 52.037 -0.064 0.000 0.633 57 A CB -0.972 18.062 19.000 0.057 0.000 0.819 57 A HN 0.468 nan 8.150 nan 0.000 0.448 58 A N -1.164 121.876 122.820 0.367 0.000 1.892 58 A HA -0.119 4.201 4.320 0.000 0.000 0.218 58 A C 2.038 179.790 177.584 0.279 0.000 1.188 58 A CA 1.710 54.022 52.037 0.457 0.000 0.631 58 A CB -0.842 18.578 19.000 0.700 0.000 0.822 58 A HN 0.515 nan 8.150 nan 0.000 0.447 59 F N -0.102 119.942 119.950 0.158 0.000 2.186 59 F HA -0.084 4.443 4.527 0.000 0.000 0.299 59 F C 2.789 178.593 175.800 0.006 0.000 1.090 59 F CA 1.038 59.080 58.000 0.071 0.000 1.307 59 F CB -0.212 38.825 39.000 0.061 0.000 1.019 59 F HN 0.281 nan 8.300 nan 0.000 0.489 60 A N -0.043 122.827 122.820 0.083 0.000 1.877 60 A HA -0.166 4.154 4.320 0.000 0.000 0.216 60 A C 1.953 179.504 177.584 -0.054 0.000 1.186 60 A CA 1.530 53.520 52.037 -0.079 0.000 0.620 60 A CB -1.179 17.668 19.000 -0.255 0.000 0.822 60 A HN 0.289 nan 8.150 nan 0.000 0.443 61 F N 0.340 120.352 119.950 0.104 0.000 2.113 61 F HA 0.017 4.545 4.527 0.000 0.000 0.297 61 F C 2.701 178.532 175.800 0.052 0.000 1.103 61 F CA 0.775 58.868 58.000 0.155 0.000 1.248 61 F CB -1.248 37.887 39.000 0.224 0.000 0.999 61 F HN 0.256 nan 8.300 nan 0.000 0.475 62 G N -1.016 107.891 108.800 0.179 0.000 2.402 62 G HA2 -0.198 3.763 3.960 0.000 0.000 0.216 62 G HA3 -0.198 3.763 3.960 0.000 0.000 0.216 62 G C 1.881 176.731 174.900 -0.083 0.000 1.162 62 G CA 1.061 46.157 45.100 -0.007 0.000 0.777 62 G HN 0.349 nan 8.290 nan 0.000 0.539 63 S N 0.446 116.098 115.700 -0.080 0.000 2.368 63 S HA -0.131 4.340 4.470 0.000 0.000 0.225 63 S C 2.551 177.079 174.600 -0.120 0.000 1.030 63 S CA 1.729 59.880 58.200 -0.081 0.000 0.999 63 S CB -0.526 62.658 63.200 -0.026 0.000 0.844 63 S HN 0.452 nan 8.310 nan 0.000 0.459 64 T N 2.407 116.859 114.554 -0.169 0.000 2.720 64 T HA -0.116 4.234 4.350 0.000 0.000 0.268 64 T C 2.112 176.623 174.700 -0.314 0.000 1.037 64 T CA 1.346 63.241 62.100 -0.341 0.000 1.144 64 T CB -0.518 67.937 68.868 -0.689 0.000 0.864 64 T HN 0.486 nan 8.240 nan 0.000 0.444 65 A N 0.961 123.662 122.820 -0.197 0.000 1.898 65 A HA 0.016 4.336 4.320 0.000 0.000 0.216 65 A C 2.284 179.725 177.584 -0.238 0.000 1.181 65 A CA 1.144 53.077 52.037 -0.174 0.000 0.620 65 A CB -0.730 18.193 19.000 -0.128 0.000 0.819 65 A HN 0.524 nan 8.150 nan 0.000 0.442 66 I N -0.755 119.704 120.570 -0.186 0.000 2.286 66 I HA -0.222 3.948 4.170 0.000 0.000 0.248 66 I C 2.386 178.447 176.117 -0.093 0.000 1.115 66 I CA 1.003 62.217 61.300 -0.143 0.000 1.392 66 I CB -0.238 37.704 38.000 -0.097 0.000 1.065 66 I HN 0.371 nan 8.210 nan 0.000 0.418 67 L N 0.938 122.101 121.223 -0.099 0.000 2.046 67 L HA -0.160 4.181 4.340 0.000 0.000 0.208 67 L C 2.289 179.114 176.870 -0.076 0.000 1.077 67 L CA 1.835 56.636 54.840 -0.065 0.000 0.747 67 L CB -0.440 41.560 42.059 -0.099 0.000 0.896 67 L HN 0.117 nan 8.230 nan 0.000 0.432 68 I N -0.892 119.583 120.570 -0.157 0.000 2.179 68 I HA -0.335 3.836 4.170 0.000 0.000 0.242 68 I C 2.364 178.409 176.117 -0.120 0.000 1.088 68 I CA 1.598 62.780 61.300 -0.197 0.000 1.357 68 I CB -0.266 37.665 38.000 -0.115 0.000 1.051 68 I HN 0.226 nan 8.210 nan 0.000 0.409 69 I N 0.300 120.788 120.570 -0.137 0.000 2.113 69 I HA -0.310 3.860 4.170 0.000 0.000 0.238 69 I C 2.451 178.586 176.117 0.031 0.000 1.070 69 I CA 1.550 62.792 61.300 -0.098 0.000 1.332 69 I CB -0.363 37.505 38.000 -0.220 0.000 1.044 69 I HN 0.158 nan 8.210 nan 0.000 0.402 70 L N -0.527 120.739 121.223 0.073 0.000 2.042 70 L HA -0.252 4.088 4.340 0.000 0.000 0.210 70 L C 2.567 179.524 176.870 0.146 0.000 1.076 70 L CA 1.498 56.448 54.840 0.184 0.000 0.749 70 L CB -0.555 41.609 42.059 0.175 0.000 0.893 70 L HN 0.199 nan 8.230 nan 0.000 0.432 71 F N 0.701 120.627 119.950 -0.039 0.000 2.171 71 F HA -0.205 4.322 4.527 0.000 0.000 0.300 71 F C 2.483 178.258 175.800 -0.043 0.000 1.090 71 F CA 1.446 59.420 58.000 -0.043 0.000 1.293 71 F CB -0.128 38.788 39.000 -0.140 0.000 1.013 71 F HN 0.129 nan 8.300 nan 0.000 0.486 72 N N -0.011 118.780 118.700 0.151 0.000 2.216 72 N HA -0.148 4.592 4.740 0.000 0.000 0.183 72 N C 1.900 177.453 175.510 0.071 0.000 1.017 72 N CA 1.463 54.570 53.050 0.096 0.000 0.861 72 N CB -0.213 38.325 38.487 0.084 0.000 0.986 72 N HN 0.371 nan 8.380 nan 0.000 0.428 73 M N 0.818 120.481 119.600 0.106 0.000 2.067 73 M HA -0.124 4.356 4.480 0.000 0.000 0.260 73 M C 2.423 178.821 176.300 0.162 0.000 1.069 73 M CA 1.491 56.886 55.300 0.159 0.000 1.117 73 M CB -0.326 32.424 32.600 0.251 0.000 1.334 73 M HN 0.105 nan 8.290 nan 0.000 0.407 74 A N 0.472 123.342 122.820 0.083 0.000 1.917 74 A HA -0.152 4.169 4.320 0.000 0.000 0.219 74 A C 2.361 179.491 177.584 -0.757 0.000 1.182 74 A CA 2.157 54.052 52.037 -0.237 0.000 0.633 74 A CB -1.088 17.635 19.000 -0.461 0.000 0.819 74 A HN 0.538 nan 8.150 nan 0.000 0.448 75 A N -0.728 121.555 122.820 -0.895 0.000 1.940 75 A HA -0.205 4.115 4.320 0.000 0.000 0.219 75 A C 1.969 179.347 177.584 -0.344 0.000 1.176 75 A CA 1.759 53.237 52.037 -0.931 0.000 0.631 75 A CB -0.542 18.303 19.000 -0.258 0.000 0.814 75 A HN 0.657 nan 8.150 nan 0.000 0.446 76 E N -0.296 119.826 120.200 -0.129 0.000 2.204 76 E HA -0.120 4.230 4.350 0.000 0.000 0.195 76 E C 1.216 177.831 176.600 0.025 0.000 0.990 76 E CA 1.433 57.842 56.400 0.016 0.000 0.821 76 E CB -0.056 29.702 29.700 0.097 0.000 0.750 76 E HN 0.598 nan 8.360 nan 0.000 0.477 77 V N -2.837 117.073 119.914 -0.008 0.000 3.177 77 V HA 0.150 4.271 4.120 0.000 0.000 0.342 77 V C 0.423 176.552 176.094 0.057 0.000 1.379 77 V CA 0.052 62.386 62.300 0.056 0.000 1.191 77 V CB -0.337 31.564 31.823 0.130 0.000 1.167 77 V HN 0.364 nan 8.190 nan 0.000 0.471 78 H N 0.682 119.637 119.070 -0.191 0.000 2.820 78 H HA -0.268 4.288 4.556 0.000 0.000 0.295 78 H C 0.269 175.599 175.328 0.003 0.000 1.187 78 H CA 0.832 56.814 56.048 -0.109 0.000 1.144 78 H CB -1.083 28.697 29.762 0.030 0.000 1.354 78 H HN 0.731 nan 8.280 nan 0.000 0.395 79 F N -1.313 118.594 119.950 -0.072 0.000 3.057 79 F HA -0.245 4.282 4.527 0.000 0.000 0.287 79 F C 0.813 176.546 175.800 -0.111 0.000 0.834 79 F CA 1.507 59.405 58.000 -0.170 0.000 1.147 79 F CB -1.304 37.532 39.000 -0.273 0.000 1.245 79 F HN 0.381 nan 8.300 nan 0.000 0.509 80 D N 1.257 121.705 120.400 0.081 0.000 2.316 80 D HA 0.192 4.832 4.640 0.000 0.000 0.245 80 D C -1.544 174.832 176.300 0.126 0.000 1.171 80 D CA -1.658 52.400 54.000 0.096 0.000 0.856 80 D CB 1.639 42.507 40.800 0.115 0.000 1.090 80 D HN -0.052 nan 8.370 nan 0.000 0.476 81 P HA -0.098 nan 4.420 nan 0.000 0.216 81 P C 1.611 179.039 177.300 0.213 0.000 1.153 81 P CA 0.209 63.382 63.100 0.123 0.000 0.844 81 P CB 0.342 32.066 31.700 0.039 0.000 0.787 82 L N -0.253 121.059 121.223 0.148 0.000 2.017 82 L HA -0.183 4.157 4.340 0.000 0.000 0.208 82 L C 2.221 179.224 176.870 0.221 0.000 1.073 82 L CA 2.039 56.977 54.840 0.162 0.000 0.745 82 L CB -1.397 40.718 42.059 0.093 0.000 0.894 82 L HN -0.120 nan 8.230 nan 0.000 0.432 83 Q N -1.186 118.724 119.800 0.183 0.000 2.124 83 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 83 Q C 2.229 178.364 176.000 0.225 0.000 0.977 83 Q CA 1.814 57.716 55.803 0.164 0.000 0.850 83 Q CB -0.766 28.047 28.738 0.125 0.000 0.901 83 Q HN 0.565 nan 8.270 nan 0.000 0.429 84 F N 0.601 120.633 119.950 0.136 0.000 2.095 84 F HA -0.270 4.258 4.527 0.000 0.000 0.298 84 F C 2.080 178.034 175.800 0.256 0.000 1.104 84 F CA 1.446 59.554 58.000 0.180 0.000 1.232 84 F CB -0.401 38.687 39.000 0.147 0.000 0.987 84 F HN 0.082 nan 8.300 nan 0.000 0.475 85 F N 1.092 121.168 119.950 0.210 0.000 2.113 85 F HA -0.121 4.407 4.527 0.000 0.000 0.297 85 F C 2.742 178.562 175.800 0.034 0.000 1.103 85 F CA 2.038 60.082 58.000 0.073 0.000 1.248 85 F CB -0.672 38.381 39.000 0.089 0.000 0.999 85 F HN -0.100 nan 8.300 nan 0.000 0.475 86 R N 0.275 120.852 120.500 0.128 0.000 2.080 86 R HA -0.185 4.155 4.340 0.000 0.000 0.236 86 R C 1.855 178.147 176.300 -0.012 0.000 1.137 86 R CA 2.191 58.300 56.100 0.016 0.000 0.943 86 R CB -0.427 29.913 30.300 0.066 0.000 0.846 86 R HN 0.435 nan 8.270 nan 0.000 0.431 87 Q N -0.620 119.208 119.800 0.046 0.000 2.360 87 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 87 Q C 1.375 177.542 176.000 0.279 0.000 0.915 87 Q CA -0.146 55.736 55.803 0.132 0.000 0.943 87 Q CB 0.126 28.902 28.738 0.063 0.000 1.064 87 Q HN 0.259 nan 8.270 nan 0.000 0.511 88 F N 1.136 121.039 119.950 -0.078 0.000 2.063 88 F HA -0.335 4.192 4.527 0.000 0.000 0.297 88 F C 1.473 177.312 175.800 0.064 0.000 1.099 88 F CA 1.659 59.541 58.000 -0.196 0.000 1.220 88 F CB -0.156 38.651 39.000 -0.321 0.000 0.972 88 F HN 0.072 nan 8.300 nan 0.000 0.487 89 F N -0.752 119.078 119.950 -0.200 0.000 2.269 89 F HA -0.217 4.310 4.527 0.000 0.000 0.301 89 F C 2.223 177.710 175.800 -0.521 0.000 1.082 89 F CA 0.650 58.247 58.000 -0.671 0.000 1.360 89 F CB -1.336 36.946 39.000 -1.196 0.000 1.041 89 F HN 0.193 nan 8.300 nan 0.000 0.512 90 W N 0.180 121.556 121.300 0.127 0.000 2.905 90 W HA 0.135 4.796 4.660 0.001 0.000 0.251 90 W C 0.444 177.027 176.519 0.106 0.000 1.305 90 W CA 0.146 57.651 57.345 0.266 0.000 1.465 90 W CB -0.302 29.308 29.460 0.250 0.000 1.122 90 W HN -0.161 nan 8.180 nan 0.000 0.659 91 L N 0.156 121.447 121.223 0.112 0.000 2.418 91 L HA 0.638 4.978 4.340 0.000 0.000 0.265 91 L C 0.744 177.566 176.870 -0.079 0.000 1.143 91 L CA 0.034 54.886 54.840 0.021 0.000 0.809 91 L CB 0.452 42.454 42.059 -0.095 0.000 1.124 91 L HN -0.226 nan 8.230 nan 0.000 0.456 92 G N 1.486 110.259 108.800 -0.044 0.000 2.623 92 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 92 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 92 G C -2.345 172.423 174.900 -0.220 0.000 1.437 92 G CA -0.530 44.415 45.100 -0.258 0.000 0.798 92 G HN 0.310 nan 8.290 nan 0.000 0.488 93 L N 0.360 121.462 121.223 -0.201 0.000 2.349 93 L HA 0.773 5.113 4.340 0.000 0.000 0.278 93 L C -1.625 175.263 176.870 0.031 0.000 0.996 93 L CA -1.267 53.624 54.840 0.085 0.000 0.825 93 L CB 1.007 43.251 42.059 0.307 0.000 1.243 93 L HN 0.527 nan 8.230 nan 0.000 0.412 94 Y N 5.815 126.258 120.300 0.238 0.000 2.409 94 Y HA 0.639 5.190 4.550 0.000 0.000 0.339 94 Y C -1.981 173.796 175.900 -0.206 0.000 1.033 94 Y CA -2.113 55.990 58.100 0.006 0.000 1.094 94 Y CB 1.346 39.824 38.460 0.029 0.000 1.210 94 Y HN 0.544 nan 8.280 nan 0.000 0.456 95 P HA 0.065 nan 4.420 nan 0.000 0.273 95 P C -2.639 174.539 177.300 -0.203 0.000 1.250 95 P CA -1.539 61.027 63.100 -0.891 0.000 0.793 95 P CB -0.239 30.611 31.700 -1.416 0.000 1.011 96 P HA 0.003 nan 4.420 nan 0.000 0.264 96 P C 0.285 177.622 177.300 0.062 0.000 1.183 96 P CA 0.488 63.670 63.100 0.136 0.000 0.763 96 P CB 0.690 32.603 31.700 0.355 0.000 0.807 97 K N 1.802 122.236 120.400 0.056 0.000 2.211 97 K HA 0.134 4.454 4.320 0.000 0.000 0.201 97 K C 1.172 177.723 176.600 -0.081 0.000 1.052 97 K CA 0.370 56.648 56.287 -0.015 0.000 0.973 97 K CB 0.115 32.607 32.500 -0.014 0.000 0.766 97 K HN 0.529 nan 8.250 nan 0.000 0.466 98 A N 1.536 124.260 122.820 -0.159 0.000 2.351 98 A HA 0.120 4.440 4.320 0.000 0.000 0.257 98 A C -0.301 176.930 177.584 -0.589 0.000 1.087 98 A CA -0.221 51.566 52.037 -0.417 0.000 0.798 98 A CB 0.526 19.156 19.000 -0.618 0.000 1.033 98 A HN 0.079 nan 8.150 nan 0.000 0.488 99 Q N 0.624 120.145 119.800 -0.465 0.000 2.344 99 Q HA 0.389 4.729 4.340 0.000 0.000 0.253 99 Q C -1.366 174.405 176.000 -0.381 0.000 1.050 99 Q CA 0.697 56.316 55.803 -0.306 0.000 0.912 99 Q CB -0.059 28.581 28.738 -0.162 0.000 1.258 99 Q HN 0.625 nan 8.270 nan 0.000 0.443 100 Y N 2.555 122.882 120.300 0.046 0.000 2.531 100 Y HA 0.401 4.951 4.550 0.000 0.000 0.249 100 Y C 1.422 177.354 175.900 0.053 0.000 1.168 100 Y CA 0.050 58.182 58.100 0.053 0.000 1.226 100 Y CB 0.402 38.907 38.460 0.074 0.000 1.177 100 Y HN 0.851 nan 8.280 nan 0.000 0.527 101 G N 1.041 109.913 108.800 0.121 0.000 2.550 101 G HA2 -0.321 3.639 3.960 0.000 0.000 0.277 101 G HA3 -0.321 3.639 3.960 0.000 0.000 0.277 101 G C 0.740 175.673 174.900 0.054 0.000 1.190 101 G CA 0.441 45.571 45.100 0.049 0.000 0.971 101 G HN 0.068 nan 8.290 nan 0.000 0.559 102 M N 2.631 122.224 119.600 -0.012 0.000 2.494 102 M HA 0.247 4.728 4.480 0.000 0.000 0.232 102 M C 1.687 178.120 176.300 0.222 0.000 1.137 102 M CA 0.490 55.749 55.300 -0.068 0.000 1.012 102 M CB -0.654 31.841 32.600 -0.174 0.000 1.567 102 M HN 0.825 nan 8.290 nan 0.000 0.486 103 G N 1.512 110.446 108.800 0.224 0.000 2.353 103 G HA2 0.276 4.236 3.960 0.000 0.000 0.239 103 G HA3 0.276 4.236 3.960 0.000 0.000 0.239 103 G C 0.076 175.123 174.900 0.245 0.000 1.295 103 G CA -0.497 44.724 45.100 0.201 0.000 0.884 103 G HN 0.392 nan 8.290 nan 0.000 0.537 104 I N 4.538 125.177 120.570 0.116 0.000 2.664 104 I HA 0.062 4.232 4.170 0.000 0.000 0.284 104 I C -1.353 174.671 176.117 -0.155 0.000 1.154 104 I CA -1.123 60.165 61.300 -0.020 0.000 1.402 104 I CB 0.557 38.507 38.000 -0.084 0.000 1.395 104 I HN 0.332 nan 8.210 nan 0.000 0.545 105 P HA 0.311 nan 4.420 nan 0.000 0.276 105 P C -2.597 174.454 177.300 -0.415 0.000 1.252 105 P CA -1.790 61.048 63.100 -0.437 0.000 0.802 105 P CB -0.260 31.309 31.700 -0.217 0.000 1.035 106 P HA 0.131 nan 4.420 nan 0.000 0.268 106 P C 1.231 178.340 177.300 -0.318 0.000 1.205 106 P CA -0.002 62.870 63.100 -0.381 0.000 0.771 106 P CB 0.332 31.763 31.700 -0.449 0.000 0.858 107 L N 2.036 123.110 121.223 -0.250 0.000 2.043 107 L HA -0.254 4.086 4.340 0.000 0.000 0.212 107 L C 2.523 179.418 176.870 0.041 0.000 1.075 107 L CA 1.720 56.378 54.840 -0.303 0.000 0.752 107 L CB -1.026 40.766 42.059 -0.446 0.000 0.891 107 L HN 0.671 nan 8.230 nan 0.000 0.432 108 H N -1.360 117.778 119.070 0.115 0.000 2.521 108 H HA -0.106 4.450 4.556 0.000 0.000 0.286 108 H C 0.139 175.584 175.328 0.195 0.000 1.034 108 H CA 1.219 57.389 56.048 0.204 0.000 1.278 108 H CB -0.102 29.759 29.762 0.165 0.000 1.386 108 H HN 0.288 nan 8.280 nan 0.000 0.567 109 D N -0.881 119.304 120.400 -0.358 0.000 2.739 109 D HA 0.275 4.916 4.640 0.000 0.000 0.335 109 D C 0.903 177.205 176.300 0.004 0.000 1.216 109 D CA 0.261 54.188 54.000 -0.123 0.000 0.808 109 D CB -0.080 40.624 40.800 -0.160 0.000 1.121 109 D HN 0.537 nan 8.370 nan 0.000 0.499 110 G N 0.154 109.013 108.800 0.098 0.000 2.284 110 G HA2 -0.215 3.745 3.960 0.000 0.000 0.201 110 G HA3 -0.215 3.745 3.960 0.000 0.000 0.201 110 G C 1.276 176.276 174.900 0.167 0.000 0.998 110 G CA 0.170 45.368 45.100 0.164 0.000 0.651 110 G HN 0.560 nan 8.290 nan 0.000 0.489 111 G N -0.018 108.773 108.800 -0.013 0.000 2.402 111 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 111 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 111 G C 1.455 176.292 174.900 -0.105 0.000 1.162 111 G CA 1.409 46.413 45.100 -0.160 0.000 0.777 111 G HN 0.533 nan 8.290 nan 0.000 0.539 112 W N -0.599 120.758 121.300 0.095 0.000 2.388 112 W HA 0.078 4.739 4.660 0.000 0.000 0.294 112 W C 2.279 178.873 176.519 0.125 0.000 1.212 112 W CA 0.158 57.560 57.345 0.095 0.000 1.271 112 W CB -0.246 29.286 29.460 0.121 0.000 1.126 112 W HN 0.313 nan 8.180 nan 0.000 0.535 113 W N 0.524 121.982 121.300 0.264 0.000 2.335 113 W HA -0.257 4.403 4.660 0.000 0.000 0.311 113 W C 2.180 178.780 176.519 0.134 0.000 1.213 113 W CA 1.705 59.199 57.345 0.247 0.000 1.274 113 W CB -0.889 28.681 29.460 0.184 0.000 1.148 113 W HN -0.157 nan 8.180 nan 0.000 0.498 114 L N 0.950 122.145 121.223 -0.047 0.000 2.046 114 L HA -0.170 4.170 4.340 0.000 0.000 0.208 114 L C 2.623 179.244 176.870 -0.415 0.000 1.077 114 L CA 2.519 57.044 54.840 -0.525 0.000 0.747 114 L CB -1.036 40.726 42.059 -0.494 0.000 0.896 114 L HN 0.259 nan 8.230 nan 0.000 0.432 115 M N -1.434 118.057 119.600 -0.181 0.000 2.117 115 M HA -0.172 4.308 4.480 0.000 0.000 0.262 115 M C 2.100 178.427 176.300 0.044 0.000 1.065 115 M CA 1.895 57.162 55.300 -0.054 0.000 1.114 115 M CB -0.119 32.541 32.600 0.101 0.000 1.361 115 M HN 0.317 nan 8.290 nan 0.000 0.408 116 A N -0.091 122.727 122.820 -0.004 0.000 1.969 116 A HA -0.011 4.309 4.320 0.000 0.000 0.218 116 A C 2.233 179.706 177.584 -0.185 0.000 1.169 116 A CA 1.669 53.632 52.037 -0.124 0.000 0.635 116 A CB -1.500 17.244 19.000 -0.426 0.000 0.810 116 A HN 0.637 nan 8.150 nan 0.000 0.445 117 G N -0.168 108.477 108.800 -0.259 0.000 2.408 117 G HA2 -0.084 3.877 3.960 0.000 0.000 0.217 117 G HA3 -0.084 3.877 3.960 0.000 0.000 0.217 117 G C 1.454 176.197 174.900 -0.263 0.000 1.150 117 G CA 1.087 46.029 45.100 -0.263 0.000 0.776 117 G HN 0.480 nan 8.290 nan 0.000 0.542 118 L N -0.081 120.945 121.223 -0.328 0.000 1.990 118 L HA 0.036 4.376 4.340 0.000 0.000 0.213 118 L C 2.488 179.113 176.870 -0.409 0.000 1.072 118 L CA 1.738 56.343 54.840 -0.390 0.000 0.755 118 L CB -0.826 40.938 42.059 -0.491 0.000 0.889 118 L HN 0.183 nan 8.230 nan 0.000 0.432 119 F N -0.900 118.941 119.950 -0.181 0.000 2.186 119 F HA -0.174 4.353 4.527 0.000 0.000 0.299 119 F C 2.594 178.321 175.800 -0.122 0.000 1.090 119 F CA 1.745 59.663 58.000 -0.137 0.000 1.307 119 F CB -0.582 38.389 39.000 -0.048 0.000 1.019 119 F HN 0.150 nan 8.300 nan 0.000 0.489 120 M N -0.482 119.130 119.600 0.021 0.000 2.117 120 M HA -0.223 4.258 4.480 0.000 0.000 0.262 120 M C 1.977 178.256 176.300 -0.034 0.000 1.065 120 M CA 1.932 57.226 55.300 -0.009 0.000 1.114 120 M CB -0.408 32.187 32.600 -0.009 0.000 1.361 120 M HN 0.057 nan 8.290 nan 0.000 0.408 121 T N 1.409 115.899 114.554 -0.106 0.000 2.777 121 T HA -0.082 4.269 4.350 0.000 0.000 0.266 121 T C 1.727 176.345 174.700 -0.137 0.000 1.040 121 T CA 1.347 63.371 62.100 -0.126 0.000 1.141 121 T CB -0.315 68.451 68.868 -0.169 0.000 0.868 121 T HN 0.395 nan 8.240 nan 0.000 0.444 122 L N 0.683 121.757 121.223 -0.249 0.000 2.083 122 L HA -0.095 4.245 4.340 0.000 0.000 0.209 122 L C 2.860 179.686 176.870 -0.073 0.000 1.083 122 L CA 0.942 55.543 54.840 -0.398 0.000 0.752 122 L CB -0.584 40.834 42.059 -1.068 0.000 0.899 122 L HN 0.268 nan 8.230 nan 0.000 0.433 123 S N 0.062 115.817 115.700 0.091 0.000 2.356 123 S HA -0.111 4.359 4.470 0.000 0.000 0.223 123 S C 1.982 176.747 174.600 0.275 0.000 1.032 123 S CA 1.096 59.460 58.200 0.274 0.000 1.005 123 S CB -0.130 63.176 63.200 0.176 0.000 0.867 123 S HN 0.279 nan 8.310 nan 0.000 0.449 124 L N 0.669 121.996 121.223 0.173 0.000 2.056 124 L HA 0.003 4.344 4.340 0.000 0.000 0.207 124 L C 2.821 179.845 176.870 0.257 0.000 1.078 124 L CA 1.209 56.178 54.840 0.214 0.000 0.749 124 L CB -1.142 40.954 42.059 0.063 0.000 0.901 124 L HN 0.454 nan 8.230 nan 0.000 0.433 125 G N -0.677 108.212 108.800 0.148 0.000 2.446 125 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 125 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 125 G C 1.739 176.828 174.900 0.315 0.000 1.168 125 G CA 0.976 46.171 45.100 0.158 0.000 0.771 125 G HN 0.334 nan 8.290 nan 0.000 0.551 126 S N -0.641 115.260 115.700 0.336 0.000 2.359 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.825 176.692 174.600 0.444 0.000 1.035 126 S CA 1.061 59.499 58.200 0.396 0.000 1.018 126 S CB -0.424 63.065 63.200 0.481 0.000 0.876 126 S HN 0.604 nan 8.310 nan 0.000 0.448 127 W N 0.366 121.867 121.300 0.336 0.000 2.363 127 W HA -0.170 4.491 4.660 0.000 0.000 0.296 127 W C 1.972 178.770 176.519 0.466 0.000 1.212 127 W CA 0.962 58.530 57.345 0.372 0.000 1.260 127 W CB -0.407 29.289 29.460 0.393 0.000 1.131 127 W HN 0.456 nan 8.180 nan 0.000 0.530 128 W N 1.142 122.728 121.300 0.475 0.000 2.355 128 W HA -0.228 4.433 4.660 0.000 0.000 0.309 128 W C 2.324 178.944 176.519 0.168 0.000 1.206 128 W CA 2.609 60.156 57.345 0.338 0.000 1.284 128 W CB -0.886 28.600 29.460 0.043 0.000 1.145 128 W HN -0.263 nan 8.180 nan 0.000 0.502 129 I N 0.388 121.140 120.570 0.303 0.000 2.151 129 I HA -0.385 3.785 4.170 0.000 0.000 0.243 129 I C 2.718 178.822 176.117 -0.020 0.000 1.080 129 I CA 1.987 63.357 61.300 0.116 0.000 1.339 129 I CB -0.793 37.337 38.000 0.216 0.000 1.039 129 I HN 0.029 nan 8.210 nan 0.000 0.409 130 R N 0.917 121.382 120.500 -0.058 0.000 2.083 130 R HA -0.167 4.174 4.340 0.000 0.000 0.237 130 R C 2.286 178.416 176.300 -0.283 0.000 1.137 130 R CA 1.840 57.830 56.100 -0.183 0.000 0.951 130 R CB -0.318 29.706 30.300 -0.459 0.000 0.851 130 R HN 0.157 nan 8.270 nan 0.000 0.434 131 V N 0.303 119.995 119.914 -0.371 0.000 2.407 131 V HA -0.241 3.880 4.120 0.000 0.000 0.248 131 V C 1.977 177.867 176.094 -0.341 0.000 1.055 131 V CA 1.896 63.990 62.300 -0.344 0.000 1.049 131 V CB -0.629 31.040 31.823 -0.257 0.000 0.662 131 V HN 0.419 nan 8.190 nan 0.000 0.455 132 Y N 1.515 121.440 120.300 -0.625 0.000 2.153 132 Y HA -0.231 4.319 4.550 0.001 0.000 0.289 132 Y C 2.886 178.603 175.900 -0.305 0.000 1.127 132 Y CA 1.987 59.704 58.100 -0.637 0.000 1.131 132 Y CB -0.217 37.578 38.460 -1.109 0.000 0.995 132 Y HN 0.359 nan 8.280 nan 0.000 0.505 133 S N 0.239 115.976 115.700 0.061 0.000 2.383 133 S HA -0.158 4.312 4.470 0.000 0.000 0.227 133 S C 2.057 176.639 174.600 -0.030 0.000 1.026 133 S CA 0.742 59.066 58.200 0.208 0.000 0.981 133 S CB -0.438 62.992 63.200 0.384 0.000 0.818 133 S HN 0.353 nan 8.310 nan 0.000 0.472 134 R N 1.846 122.231 120.500 -0.191 0.000 2.105 134 R HA 0.067 4.408 4.340 0.000 0.000 0.239 134 R C 2.692 178.791 176.300 -0.336 0.000 1.135 134 R CA 1.482 57.365 56.100 -0.362 0.000 0.967 134 R CB -1.591 28.505 30.300 -0.339 0.000 0.861 134 R HN 0.626 nan 8.270 nan 0.000 0.442 135 A N 1.366 124.015 122.820 -0.284 0.000 1.877 135 A HA -0.155 4.165 4.320 0.000 0.000 0.216 135 A C 2.203 179.639 177.584 -0.246 0.000 1.186 135 A CA 1.168 53.049 52.037 -0.259 0.000 0.620 135 A CB -0.314 18.518 19.000 -0.279 0.000 0.822 135 A HN 0.131 nan 8.150 nan 0.000 0.443 136 R N -0.385 119.972 120.500 -0.238 0.000 2.096 136 R HA -0.081 4.259 4.340 0.000 0.000 0.235 136 R C 2.365 178.585 176.300 -0.134 0.000 1.127 136 R CA 1.371 57.404 56.100 -0.112 0.000 0.968 136 R CB -1.078 29.251 30.300 0.049 0.000 0.861 136 R HN 0.539 nan 8.270 nan 0.000 0.440 137 A N 0.782 123.365 122.820 -0.395 0.000 1.972 137 A HA -0.053 4.267 4.320 0.000 0.000 0.219 137 A C 2.024 179.342 177.584 -0.443 0.000 1.169 137 A CA 0.988 52.556 52.037 -0.782 0.000 0.635 137 A CB -0.248 17.834 19.000 -1.528 0.000 0.810 137 A HN 0.207 nan 8.150 nan 0.000 0.446 138 L N -1.230 119.791 121.223 -0.337 0.000 2.667 138 L HA 0.267 4.608 4.340 0.000 0.000 0.232 138 L C 1.348 178.123 176.870 -0.158 0.000 1.138 138 L CA 0.370 55.066 54.840 -0.240 0.000 0.921 138 L CB 0.019 41.938 42.059 -0.233 0.000 1.180 138 L HN 0.531 nan 8.230 nan 0.000 0.487 139 G N 1.090 109.810 108.800 -0.134 0.000 2.198 139 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 139 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 139 G C -0.132 174.721 174.900 -0.078 0.000 1.042 139 G CA 0.035 45.085 45.100 -0.083 0.000 0.791 139 G HN 0.250 nan 8.290 nan 0.000 0.502 140 L N -0.324 120.840 121.223 -0.098 0.000 2.322 140 L HA 0.782 5.122 4.340 0.000 0.000 0.269 140 L C 1.371 178.207 176.870 -0.057 0.000 1.012 140 L CA -0.801 53.992 54.840 -0.078 0.000 0.815 140 L CB 1.504 43.504 42.059 -0.098 0.000 1.295 140 L HN 0.215 nan 8.230 nan 0.000 0.438 141 G N -0.561 108.253 108.800 0.022 0.000 2.667 141 G HA2 0.282 4.242 3.960 0.000 0.000 0.250 141 G HA3 0.282 4.242 3.960 0.000 0.000 0.250 141 G C 0.535 175.480 174.900 0.076 0.000 1.212 141 G CA 0.053 45.218 45.100 0.109 0.000 0.874 141 G HN 0.706 nan 8.290 nan 0.000 0.561 142 T N -2.660 111.895 114.554 0.001 0.000 3.264 142 T HA 0.198 4.548 4.350 0.000 0.000 0.257 142 T C 1.150 175.913 174.700 0.105 0.000 0.976 142 T CA -0.131 61.899 62.100 -0.117 0.000 0.908 142 T CB -0.221 68.458 68.868 -0.315 0.000 1.082 142 T HN 0.503 nan 8.240 nan 0.000 0.567 143 H N 1.204 120.352 119.070 0.130 0.000 2.387 143 H HA 0.119 4.675 4.556 0.000 0.000 0.299 143 H C 1.896 177.534 175.328 0.517 0.000 1.099 143 H CA 1.604 57.809 56.048 0.262 0.000 1.315 143 H CB -0.317 29.421 29.762 -0.041 0.000 1.380 143 H HN 0.402 nan 8.280 nan 0.000 0.513 144 I N 0.063 120.872 120.570 0.399 0.000 2.202 144 I HA -0.226 3.944 4.170 0.000 0.000 0.242 144 I C 2.654 178.933 176.117 0.271 0.000 1.091 144 I CA 0.869 62.363 61.300 0.323 0.000 1.368 144 I CB -0.448 37.636 38.000 0.141 0.000 1.058 144 I HN 0.309 nan 8.210 nan 0.000 0.410 145 A N 0.673 123.524 122.820 0.051 0.000 1.892 145 A HA -0.259 4.061 4.320 0.000 0.000 0.218 145 A C 2.030 179.740 177.584 0.210 0.000 1.188 145 A CA 1.827 53.806 52.037 -0.097 0.000 0.631 145 A CB -1.308 17.333 19.000 -0.597 0.000 0.822 145 A HN 0.586 nan 8.150 nan 0.000 0.447 146 W N -0.301 121.339 121.300 0.567 0.000 2.402 146 W HA -0.113 4.547 4.660 0.000 0.000 0.286 146 W C 2.405 179.187 176.519 0.438 0.000 1.221 146 W CA 0.722 58.402 57.345 0.557 0.000 1.257 146 W CB -0.160 29.613 29.460 0.521 0.000 1.120 146 W HN 0.432 nan 8.180 nan 0.000 0.551 147 N N 0.290 119.336 118.700 0.578 0.000 2.171 147 N HA -0.186 4.554 4.740 0.000 0.000 0.184 147 N C 1.661 177.356 175.510 0.308 0.000 1.021 147 N CA 1.181 54.334 53.050 0.173 0.000 0.854 147 N CB -0.599 37.870 38.487 -0.031 0.000 0.994 147 N HN 0.050 nan 8.380 nan 0.000 0.426 148 F N 2.174 122.280 119.950 0.259 0.000 2.134 148 F HA 0.026 4.553 4.527 0.000 0.000 0.299 148 F C 2.311 178.328 175.800 0.361 0.000 1.097 148 F CA 1.153 59.334 58.000 0.301 0.000 1.264 148 F CB -1.005 38.193 39.000 0.329 0.000 1.001 148 F HN 0.089 nan 8.300 nan 0.000 0.479 149 A N 0.442 123.501 122.820 0.399 0.000 1.917 149 A HA -0.146 4.174 4.320 0.000 0.000 0.219 149 A C 2.495 180.169 177.584 0.149 0.000 1.182 149 A CA 2.319 54.437 52.037 0.135 0.000 0.633 149 A CB -1.572 17.603 19.000 0.292 0.000 0.819 149 A HN 0.491 nan 8.150 nan 0.000 0.448 150 A N -0.405 122.542 122.820 0.212 0.000 1.898 150 A HA 0.205 4.525 4.320 0.000 0.000 0.216 150 A C 2.514 180.235 177.584 0.230 0.000 1.181 150 A CA 2.006 54.155 52.037 0.187 0.000 0.620 150 A CB -1.003 18.045 19.000 0.081 0.000 0.819 150 A HN 1.079 nan 8.150 nan 0.000 0.442 151 A N 0.165 123.109 122.820 0.207 0.000 1.877 151 A HA -0.119 4.202 4.320 0.000 0.000 0.216 151 A C 2.120 179.818 177.584 0.191 0.000 1.186 151 A CA 1.594 53.776 52.037 0.242 0.000 0.620 151 A CB -0.670 18.510 19.000 0.300 0.000 0.822 151 A HN 0.492 nan 8.150 nan 0.000 0.443 152 I N -1.947 118.649 120.570 0.045 0.000 2.208 152 I HA -0.257 3.913 4.170 0.000 0.000 0.245 152 I C 2.361 178.488 176.117 0.017 0.000 1.097 152 I CA 1.692 62.956 61.300 -0.060 0.000 1.363 152 I CB -0.352 37.496 38.000 -0.253 0.000 1.051 152 I HN 0.437 nan 8.210 nan 0.000 0.413 153 F N 1.166 121.096 119.950 -0.034 0.000 2.134 153 F HA -0.297 4.230 4.527 0.000 0.000 0.299 153 F C 2.249 178.073 175.800 0.041 0.000 1.097 153 F CA 1.438 59.431 58.000 -0.012 0.000 1.264 153 F CB -0.458 38.547 39.000 0.008 0.000 1.001 153 F HN 0.025 nan 8.300 nan 0.000 0.479 154 F N 0.356 120.310 119.950 0.008 0.000 2.095 154 F HA -0.196 4.331 4.527 0.001 0.000 0.298 154 F C 2.118 177.844 175.800 -0.124 0.000 1.104 154 F CA 1.836 59.803 58.000 -0.055 0.000 1.232 154 F CB -1.046 37.978 39.000 0.039 0.000 0.987 154 F HN -0.165 nan 8.300 nan 0.000 0.475 155 V N 0.933 120.645 119.914 -0.336 0.000 2.407 155 V HA -0.309 3.811 4.120 0.000 0.000 0.248 155 V C 2.533 178.398 176.094 -0.381 0.000 1.055 155 V CA 2.003 64.064 62.300 -0.400 0.000 1.049 155 V CB -0.764 30.958 31.823 -0.168 0.000 0.662 155 V HN 0.399 nan 8.190 nan 0.000 0.455 156 L N -1.217 119.804 121.223 -0.336 0.000 2.141 156 L HA -0.173 4.168 4.340 0.000 0.000 0.209 156 L C 2.609 179.255 176.870 -0.374 0.000 1.094 156 L CA 1.093 55.741 54.840 -0.321 0.000 0.763 156 L CB -0.748 41.126 42.059 -0.308 0.000 0.908 156 L HN 0.383 nan 8.230 nan 0.000 0.437 157 C N 0.552 119.545 119.300 -0.512 0.000 2.436 157 C HA -0.166 4.294 4.460 0.000 0.000 0.277 157 C C 2.672 177.523 174.990 -0.232 0.000 1.241 157 C CA 1.025 59.815 59.018 -0.380 0.000 1.721 157 C CB -0.643 26.898 27.740 -0.332 0.000 2.043 157 C HN 0.603 nan 8.230 nan 0.000 0.472 158 I N -0.162 120.171 120.570 -0.395 0.000 2.761 158 I HA 0.121 4.292 4.170 0.000 0.000 0.261 158 I C 2.178 178.141 176.117 -0.258 0.000 1.198 158 I CA 1.810 62.899 61.300 -0.352 0.000 1.482 158 I CB -0.918 36.716 38.000 -0.611 0.000 1.100 158 I HN 0.272 nan 8.210 nan 0.000 0.445 159 G N 1.078 109.744 108.800 -0.222 0.000 2.441 159 G HA2 -0.114 3.847 3.960 0.000 0.000 0.212 159 G HA3 -0.114 3.847 3.960 0.000 0.000 0.212 159 G C 1.477 176.479 174.900 0.169 0.000 1.164 159 G CA 1.002 46.061 45.100 -0.068 0.000 0.811 159 G HN 0.680 nan 8.290 nan 0.000 0.535 160 C N -2.150 117.205 119.300 0.091 0.000 4.272 160 C HA 0.504 4.964 4.460 0.000 0.000 0.504 160 C C 2.325 177.299 174.990 -0.026 0.000 1.555 160 C CA -0.222 58.907 59.018 0.185 0.000 2.276 160 C CB -0.617 27.295 27.740 0.286 0.000 3.414 160 C HN 0.222 nan 8.230 nan 0.000 0.636 161 I N 1.846 122.371 120.570 -0.076 0.000 2.296 161 I HA -0.056 4.114 4.170 0.000 0.000 0.242 161 I C 2.821 178.890 176.117 -0.081 0.000 1.087 161 I CA 2.134 63.368 61.300 -0.110 0.000 1.393 161 I CB -0.718 37.185 38.000 -0.162 0.000 1.093 161 I HN 0.455 nan 8.210 nan 0.000 0.421 162 H N 2.267 121.289 119.070 -0.080 0.000 2.289 162 H HA -0.135 4.421 4.556 0.000 0.000 0.296 162 H C -0.763 174.549 175.328 -0.025 0.000 1.091 162 H CA 2.175 58.214 56.048 -0.016 0.000 1.274 162 H CB -1.326 28.503 29.762 0.112 0.000 1.364 162 H HN 0.051 nan 8.280 nan 0.000 0.490 163 P HA -0.168 nan 4.420 nan 0.000 0.216 163 P C 1.477 178.508 177.300 -0.449 0.000 1.154 163 P CA 2.584 65.527 63.100 -0.262 0.000 0.865 163 P CB -0.152 31.499 31.700 -0.080 0.000 0.789 164 T N -0.638 113.653 114.554 -0.439 0.000 2.777 164 T HA -0.051 4.299 4.350 0.000 0.000 0.266 164 T C 1.753 176.268 174.700 -0.308 0.000 1.040 164 T CA 0.964 62.812 62.100 -0.418 0.000 1.141 164 T CB -0.836 67.843 68.868 -0.316 0.000 0.868 164 T HN 0.058 nan 8.240 nan 0.000 0.444 165 L N 1.402 122.455 121.223 -0.283 0.000 2.083 165 L HA -0.052 4.288 4.340 0.000 0.000 0.209 165 L C 2.633 179.331 176.870 -0.287 0.000 1.083 165 L CA 1.018 55.702 54.840 -0.260 0.000 0.752 165 L CB -0.642 41.274 42.059 -0.238 0.000 0.899 165 L HN 0.265 nan 8.230 nan 0.000 0.433 166 V N -3.558 116.141 119.914 -0.360 0.000 3.506 166 V HA 0.385 4.506 4.120 0.000 0.000 0.263 166 V C 1.260 177.224 176.094 -0.218 0.000 1.203 166 V CA 0.453 62.587 62.300 -0.276 0.000 1.133 166 V CB -0.320 31.336 31.823 -0.278 0.000 0.802 166 V HN 0.506 nan 8.190 nan 0.000 0.459 167 G N 0.049 108.692 108.800 -0.261 0.000 2.204 167 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 167 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 167 G C 0.070 174.843 174.900 -0.212 0.000 1.062 167 G CA 0.440 45.401 45.100 -0.233 0.000 0.798 167 G HN 1.437 nan 8.290 nan 0.000 0.496 168 S N -1.596 113.960 115.700 -0.240 0.000 2.649 168 S HA 0.461 4.931 4.470 0.000 0.000 0.274 168 S C 0.653 175.208 174.600 -0.074 0.000 1.176 168 S CA -0.086 58.038 58.200 -0.128 0.000 0.988 168 S CB 0.500 63.676 63.200 -0.040 0.000 1.071 168 S HN 0.391 nan 8.310 nan 0.000 0.478 169 W N 2.863 124.208 121.300 0.075 0.000 2.538 169 W HA -0.073 4.587 4.660 0.000 0.000 0.254 169 W C 2.481 178.982 176.519 -0.029 0.000 1.249 169 W CA 0.728 58.134 57.345 0.101 0.000 1.253 169 W CB 0.083 29.654 29.460 0.185 0.000 1.130 169 W HN 0.881 nan 8.180 nan 0.000 0.618 170 S N -0.091 115.720 115.700 0.185 0.000 2.500 170 S HA -0.160 4.311 4.470 0.000 0.000 0.239 170 S C 1.282 175.939 174.600 0.095 0.000 0.989 170 S CA 1.094 59.335 58.200 0.069 0.000 0.951 170 S CB -0.266 62.963 63.200 0.048 0.000 0.759 170 S HN 0.350 nan 8.310 nan 0.000 0.523 171 E N 1.263 121.586 120.200 0.204 0.000 2.479 171 E HA 0.189 4.539 4.350 0.000 0.000 0.193 171 E C 1.133 178.020 176.600 0.478 0.000 1.049 171 E CA 0.190 56.849 56.400 0.431 0.000 0.870 171 E CB 0.124 30.167 29.700 0.572 0.000 0.944 171 E HN 0.636 nan 8.360 nan 0.000 0.492 172 G N 1.284 110.182 108.800 0.162 0.000 2.634 172 G HA2 0.233 4.194 3.960 0.000 0.000 0.255 172 G HA3 0.233 4.194 3.960 0.000 0.000 0.255 172 G C 0.206 174.890 174.900 -0.360 0.000 1.205 172 G CA -0.529 44.597 45.100 0.044 0.000 0.884 172 G HN -0.051 nan 8.290 nan 0.000 0.549 173 V N 2.427 121.980 119.914 -0.602 0.000 2.488 173 V HA 0.190 4.310 4.120 0.000 0.000 0.277 173 V C -1.708 174.135 176.094 -0.418 0.000 1.046 173 V CA -1.246 60.477 62.300 -0.961 0.000 0.986 173 V CB 1.064 32.207 31.823 -1.132 0.000 0.989 173 V HN 0.542 nan 8.190 nan 0.000 0.475 174 P HA 0.201 nan 4.420 nan 0.000 0.272 174 P C -0.723 176.387 177.300 -0.317 0.000 1.230 174 P CA -0.257 62.701 63.100 -0.237 0.000 0.788 174 P CB 0.313 31.900 31.700 -0.189 0.000 0.949 175 F N 1.087 121.049 119.950 0.019 0.000 2.420 175 F HA 0.607 5.134 4.527 0.000 0.000 0.352 175 F C 1.383 177.070 175.800 -0.187 0.000 1.108 175 F CA 0.827 58.774 58.000 -0.088 0.000 1.162 175 F CB 0.465 39.432 39.000 -0.055 0.000 1.118 175 F HN 0.509 nan 8.300 nan 0.000 0.510 176 G N 2.967 111.735 108.800 -0.054 0.000 2.337 176 G HA2 0.116 4.077 3.960 0.000 0.000 0.310 176 G HA3 0.116 4.077 3.960 0.000 0.000 0.310 176 G C -0.077 174.727 174.900 -0.160 0.000 1.534 176 G CA -1.022 43.970 45.100 -0.179 0.000 0.982 176 G HN 0.293 nan 8.290 nan 0.000 0.672 177 I N -0.624 119.730 120.570 -0.360 0.000 2.094 177 I HA -0.006 4.164 4.170 0.000 0.000 0.234 177 I C 2.490 178.528 176.117 -0.132 0.000 1.063 177 I CA 1.634 62.669 61.300 -0.443 0.000 1.328 177 I CB -1.157 36.170 38.000 -1.122 0.000 1.058 177 I HN 0.770 nan 8.210 nan 0.000 0.400 178 W N 1.097 122.254 121.300 -0.239 0.000 2.409 178 W HA -0.085 4.576 4.660 0.000 0.000 0.299 178 W C -0.200 176.269 176.519 -0.083 0.000 1.203 178 W CA -0.029 57.189 57.345 -0.212 0.000 1.298 178 W CB -1.815 27.428 29.460 -0.361 0.000 1.127 178 W HN 0.148 nan 8.180 nan 0.000 0.528 179 P HA -0.265 nan 4.420 nan 0.000 0.216 179 P C 1.415 178.816 177.300 0.168 0.000 1.150 179 P CA 2.051 65.260 63.100 0.182 0.000 0.837 179 P CB -0.442 31.265 31.700 0.013 0.000 0.786 180 H N -1.031 118.043 119.070 0.006 0.000 2.457 180 H HA -0.026 4.530 4.556 0.000 0.000 0.294 180 H C 1.678 177.089 175.328 0.139 0.000 1.064 180 H CA 0.921 56.971 56.048 0.004 0.000 1.330 180 H CB -0.917 28.785 29.762 -0.101 0.000 1.395 180 H HN 0.024 nan 8.280 nan 0.000 0.541 181 I N 2.256 122.621 120.570 -0.342 0.000 2.252 181 I HA -0.193 3.978 4.170 0.000 0.000 0.245 181 I C 1.768 177.881 176.117 -0.007 0.000 1.102 181 I CA 1.000 62.171 61.300 -0.215 0.000 1.385 181 I CB -0.842 37.126 38.000 -0.054 0.000 1.064 181 I HN 0.160 nan 8.210 nan 0.000 0.414 182 D N -0.551 119.889 120.400 0.067 0.000 2.178 182 D HA -0.256 4.384 4.640 0.000 0.000 0.201 182 D C 1.933 178.293 176.300 0.100 0.000 0.980 182 D CA 0.878 54.921 54.000 0.073 0.000 0.842 182 D CB -0.397 40.473 40.800 0.117 0.000 0.948 182 D HN 0.486 nan 8.370 nan 0.000 0.472 183 W N 1.736 123.024 121.300 -0.021 0.000 2.342 183 W HA -0.191 4.469 4.660 0.000 0.000 0.297 183 W C 1.883 178.377 176.519 -0.043 0.000 1.213 183 W CA 1.169 58.502 57.345 -0.020 0.000 1.251 183 W CB -0.364 29.072 29.460 -0.040 0.000 1.136 183 W HN -0.067 nan 8.180 nan 0.000 0.526 184 L N -0.168 121.020 121.223 -0.058 0.000 2.013 184 L HA -0.309 4.032 4.340 0.000 0.000 0.212 184 L C 2.504 179.150 176.870 -0.374 0.000 1.073 184 L CA 2.148 56.813 54.840 -0.293 0.000 0.753 184 L CB -1.487 40.527 42.059 -0.076 0.000 0.890 184 L HN -0.059 nan 8.230 nan 0.000 0.432 185 T N -0.400 114.024 114.554 -0.217 0.000 2.770 185 T HA -0.089 4.261 4.350 0.000 0.000 0.263 185 T C 2.049 176.620 174.700 -0.215 0.000 1.039 185 T CA 1.116 63.105 62.100 -0.185 0.000 1.142 185 T CB -0.282 68.522 68.868 -0.107 0.000 0.868 185 T HN 0.427 nan 8.240 nan 0.000 0.435 186 A N 1.097 123.797 122.820 -0.201 0.000 1.892 186 A HA -0.129 4.191 4.320 0.000 0.000 0.218 186 A C 2.036 179.445 177.584 -0.291 0.000 1.188 186 A CA 1.667 53.586 52.037 -0.198 0.000 0.631 186 A CB -1.106 17.825 19.000 -0.115 0.000 0.822 186 A HN 0.459 nan 8.150 nan 0.000 0.447 187 F N 0.307 119.852 119.950 -0.674 0.000 2.113 187 F HA -0.108 4.419 4.527 0.000 0.000 0.297 187 F C 2.920 178.374 175.800 -0.577 0.000 1.103 187 F CA 1.740 59.310 58.000 -0.717 0.000 1.248 187 F CB -0.360 37.836 39.000 -1.341 0.000 0.999 187 F HN 0.254 nan 8.300 nan 0.000 0.475 188 S N 0.383 115.784 115.700 -0.499 0.000 2.359 188 S HA -0.222 4.248 4.470 0.000 0.000 0.224 188 S C 2.184 176.689 174.600 -0.159 0.000 1.035 188 S CA 1.838 59.794 58.200 -0.408 0.000 1.018 188 S CB -0.633 62.358 63.200 -0.349 0.000 0.876 188 S HN 0.399 nan 8.310 nan 0.000 0.448 189 I N 1.064 121.522 120.570 -0.187 0.000 2.127 189 I HA -0.202 3.968 4.170 0.000 0.000 0.241 189 I C 2.784 178.785 176.117 -0.193 0.000 1.075 189 I CA 1.733 62.947 61.300 -0.142 0.000 1.334 189 I CB -0.396 37.520 38.000 -0.142 0.000 1.040 189 I HN 0.291 nan 8.210 nan 0.000 0.405 190 R N 0.931 121.220 120.500 -0.351 0.000 2.127 190 R HA -0.204 4.137 4.340 0.000 0.000 0.238 190 R C 1.119 177.030 176.300 -0.649 0.000 1.134 190 R CA 1.856 57.612 56.100 -0.574 0.000 0.975 190 R CB -0.553 29.235 30.300 -0.852 0.000 0.865 190 R HN 0.390 nan 8.270 nan 0.000 0.447 191 Y N -0.894 119.317 120.300 -0.150 0.000 2.658 191 Y HA 0.379 4.930 4.550 0.000 0.000 0.276 191 Y C 0.977 176.996 175.900 0.198 0.000 1.167 191 Y CA -0.270 57.830 58.100 0.001 0.000 1.230 191 Y CB 0.616 39.116 38.460 0.067 0.000 1.144 191 Y HN 0.285 nan 8.280 nan 0.000 0.529 192 G N 1.388 110.316 108.800 0.214 0.000 2.182 192 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 192 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 192 G C -0.251 174.880 174.900 0.385 0.000 1.042 192 G CA 0.100 45.354 45.100 0.256 0.000 0.775 192 G HN 0.545 nan 8.290 nan 0.000 0.501 193 N N -2.557 116.358 118.700 0.358 0.000 3.367 193 N HA -0.155 4.585 4.740 0.000 0.000 0.269 193 N C 0.347 176.145 175.510 0.481 0.000 1.861 193 N CA 0.687 53.967 53.050 0.383 0.000 1.994 193 N CB -1.309 37.438 38.487 0.434 0.000 0.686 193 N HN 0.291 nan 8.380 nan 0.000 0.502 194 F N 3.088 122.991 119.950 -0.079 0.000 2.451 194 F HA 0.052 4.580 4.527 0.000 0.000 0.299 194 F C 1.620 177.136 175.800 -0.474 0.000 1.101 194 F CA 0.598 58.361 58.000 -0.396 0.000 1.436 194 F CB -0.314 38.262 39.000 -0.706 0.000 1.074 194 F HN 0.633 nan 8.300 nan 0.000 0.553 195 Y N -1.970 118.330 120.300 -0.001 0.000 2.315 195 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 195 Y C 1.801 177.599 175.900 -0.171 0.000 1.154 195 Y CA 1.274 59.359 58.100 -0.025 0.000 1.229 195 Y CB -1.178 37.272 38.460 -0.016 0.000 0.980 195 Y HN 0.074 nan 8.280 nan 0.000 0.540 196 Y N -2.235 118.212 120.300 0.245 0.000 2.466 196 Y HA 0.123 4.673 4.550 0.001 0.000 0.272 196 Y C 0.973 176.925 175.900 0.086 0.000 1.169 196 Y CA -0.687 57.570 58.100 0.262 0.000 1.285 196 Y CB 0.036 38.767 38.460 0.451 0.000 1.078 196 Y HN -0.050 nan 8.280 nan 0.000 0.523 197 C N 3.308 122.418 119.300 -0.316 0.000 2.442 197 C HA 0.203 4.663 4.460 0.000 0.000 0.362 197 C C -0.941 173.697 174.990 -0.586 0.000 1.242 197 C CA -2.157 56.195 59.018 -1.110 0.000 1.741 197 C CB 0.151 26.812 27.740 -1.799 0.000 2.378 197 C HN 0.285 nan 8.230 nan 0.000 0.549 198 P HA -0.089 nan 4.420 nan 0.000 0.219 198 P C 1.437 178.403 177.300 -0.557 0.000 1.146 198 P CA 1.600 64.356 63.100 -0.573 0.000 0.808 198 P CB -0.039 31.210 31.700 -0.751 0.000 0.779 199 W N -1.577 119.608 121.300 -0.192 0.000 2.467 199 W HA -0.077 4.583 4.660 0.001 0.000 0.275 199 W C 2.312 178.789 176.519 -0.069 0.000 1.239 199 W CA 0.841 58.195 57.345 0.015 0.000 1.266 199 W CB -1.115 28.302 29.460 -0.072 0.000 1.112 199 W HN 0.251 nan 8.180 nan 0.000 0.576 200 H N 0.161 119.127 119.070 -0.174 0.000 2.357 200 H HA -0.096 4.460 4.556 0.001 0.000 0.301 200 H C 2.274 177.498 175.328 -0.172 0.000 1.082 200 H CA 2.013 57.947 56.048 -0.189 0.000 1.342 200 H CB -0.305 29.260 29.762 -0.329 0.000 1.389 200 H HN 0.052 nan 8.280 nan 0.000 0.511 201 G N 0.052 108.721 108.800 -0.218 0.000 2.421 201 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 201 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 201 G C 1.470 176.151 174.900 -0.364 0.000 1.171 201 G CA 0.560 45.463 45.100 -0.328 0.000 0.775 201 G HN 0.299 nan 8.290 nan 0.000 0.543 202 F N 1.453 121.227 119.950 -0.293 0.000 2.091 202 F HA -0.129 4.398 4.527 0.000 0.000 0.299 202 F C 3.147 178.858 175.800 -0.148 0.000 1.103 202 F CA 1.558 59.401 58.000 -0.262 0.000 1.228 202 F CB -0.802 38.105 39.000 -0.155 0.000 0.984 202 F HN 0.214 nan 8.300 nan 0.000 0.477 203 S N 0.079 115.837 115.700 0.095 0.000 2.368 203 S HA -0.172 4.299 4.470 0.000 0.000 0.225 203 S C 2.129 176.662 174.600 -0.112 0.000 1.030 203 S CA 1.431 59.642 58.200 0.018 0.000 0.999 203 S CB -0.518 62.628 63.200 -0.090 0.000 0.844 203 S HN 0.312 nan 8.310 nan 0.000 0.459 204 I N 1.082 121.474 120.570 -0.297 0.000 2.252 204 I HA -0.051 4.119 4.170 0.000 0.000 0.245 204 I C 2.701 178.548 176.117 -0.451 0.000 1.102 204 I CA 1.040 62.051 61.300 -0.482 0.000 1.385 204 I CB -0.813 36.802 38.000 -0.642 0.000 1.064 204 I HN 0.430 nan 8.210 nan 0.000 0.414 205 G N 0.783 109.379 108.800 -0.341 0.000 2.440 205 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 205 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 205 G C 1.462 176.249 174.900 -0.188 0.000 1.154 205 G CA 0.652 45.592 45.100 -0.266 0.000 0.767 205 G HN 0.216 nan 8.290 nan 0.000 0.552 206 F N 1.604 121.488 119.950 -0.111 0.000 2.186 206 F HA 0.163 4.690 4.527 0.000 0.000 0.299 206 F C 2.956 178.799 175.800 0.072 0.000 1.090 206 F CA 0.599 58.525 58.000 -0.123 0.000 1.307 206 F CB -0.519 38.298 39.000 -0.305 0.000 1.019 206 F HN 0.246 nan 8.300 nan 0.000 0.489 207 A N -0.691 122.225 122.820 0.160 0.000 1.873 207 A HA -0.168 4.153 4.320 0.000 0.000 0.215 207 A C 2.028 179.787 177.584 0.292 0.000 1.186 207 A CA 1.225 53.357 52.037 0.157 0.000 0.616 207 A CB -1.227 17.789 19.000 0.026 0.000 0.823 207 A HN 0.329 nan 8.150 nan 0.000 0.442 208 Y N 0.339 120.705 120.300 0.110 0.000 2.224 208 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 208 Y C 2.807 178.805 175.900 0.164 0.000 1.146 208 Y CA 0.418 58.582 58.100 0.108 0.000 1.182 208 Y CB -1.488 37.009 38.460 0.063 0.000 0.983 208 Y HN 0.317 nan 8.280 nan 0.000 0.524 209 G N -1.307 107.750 108.800 0.428 0.000 2.450 209 G HA2 -0.244 3.717 3.960 0.000 0.000 0.220 209 G HA3 -0.244 3.717 3.960 0.000 0.000 0.220 209 G C 1.834 176.960 174.900 0.377 0.000 1.130 209 G CA 1.230 46.637 45.100 0.512 0.000 0.760 209 G HN 0.465 nan 8.290 nan 0.000 0.557 210 C N 0.703 120.241 119.300 0.398 0.000 2.435 210 C HA 0.138 4.599 4.460 0.000 0.000 0.279 210 C C 3.203 178.333 174.990 0.233 0.000 1.321 210 C CA 0.444 59.623 59.018 0.268 0.000 1.752 210 C CB -1.036 26.857 27.740 0.256 0.000 1.959 210 C HN 0.504 nan 8.230 nan 0.000 0.500 211 G N 0.376 109.317 108.800 0.234 0.000 2.480 211 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 211 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 211 G C 1.604 176.593 174.900 0.147 0.000 1.200 211 G CA 0.816 46.028 45.100 0.187 0.000 0.782 211 G HN 0.518 nan 8.290 nan 0.000 0.554 212 L N -0.127 121.167 121.223 0.118 0.000 1.990 212 L HA -0.049 4.291 4.340 0.000 0.000 0.213 212 L C 2.938 179.825 176.870 0.029 0.000 1.072 212 L CA 1.195 56.074 54.840 0.065 0.000 0.755 212 L CB -0.187 41.901 42.059 0.049 0.000 0.889 212 L HN 0.227 nan 8.230 nan 0.000 0.432 213 L N -1.790 119.423 121.223 -0.016 0.000 2.093 213 L HA -0.230 4.110 4.340 0.000 0.000 0.208 213 L C 2.395 179.326 176.870 0.100 0.000 1.085 213 L CA 0.876 55.658 54.840 -0.096 0.000 0.755 213 L CB -0.434 41.476 42.059 -0.248 0.000 0.904 213 L HN 0.259 nan 8.230 nan 0.000 0.435 214 F N 0.442 120.408 119.950 0.026 0.000 2.293 214 F HA -0.016 4.512 4.527 0.000 0.000 0.297 214 F C 2.416 178.255 175.800 0.064 0.000 1.089 214 F CA 0.538 58.583 58.000 0.075 0.000 1.377 214 F CB -0.655 38.398 39.000 0.089 0.000 1.051 214 F HN -0.011 nan 8.300 nan 0.000 0.511 215 A N 0.237 123.192 122.820 0.224 0.000 1.865 215 A HA -0.110 4.210 4.320 0.000 0.000 0.217 215 A C 2.507 180.175 177.584 0.140 0.000 1.191 215 A CA 2.234 54.340 52.037 0.115 0.000 0.623 215 A CB -1.450 17.603 19.000 0.087 0.000 0.826 215 A HN 0.336 nan 8.150 nan 0.000 0.444 216 A N -1.167 121.748 122.820 0.158 0.000 1.877 216 A HA -0.192 4.128 4.320 0.000 0.000 0.216 216 A C 2.117 179.845 177.584 0.240 0.000 1.186 216 A CA 2.299 54.466 52.037 0.217 0.000 0.620 216 A CB -0.873 18.133 19.000 0.011 0.000 0.822 216 A HN 0.786 nan 8.150 nan 0.000 0.443 217 H N -0.667 118.453 119.070 0.082 0.000 2.333 217 H HA 0.078 4.635 4.556 0.000 0.000 0.302 217 H C 2.171 177.592 175.328 0.155 0.000 1.075 217 H CA 1.747 57.842 56.048 0.079 0.000 1.348 217 H CB -0.699 29.059 29.762 -0.008 0.000 1.393 217 H HN 0.304 nan 8.280 nan 0.000 0.509 218 G N 0.211 109.079 108.800 0.112 0.000 2.446 218 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 218 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 218 G C 1.935 176.792 174.900 -0.071 0.000 1.168 218 G CA 1.199 46.282 45.100 -0.028 0.000 0.771 218 G HN 0.619 nan 8.290 nan 0.000 0.551 219 A N 0.143 122.952 122.820 -0.018 0.000 1.908 219 A HA -0.038 4.282 4.320 0.000 0.000 0.218 219 A C 2.535 180.069 177.584 -0.085 0.000 1.181 219 A CA 2.527 54.538 52.037 -0.044 0.000 0.627 219 A CB -1.006 17.987 19.000 -0.012 0.000 0.818 219 A HN 0.311 nan 8.150 nan 0.000 0.445 220 T N 0.432 114.963 114.554 -0.038 0.000 2.708 220 T HA -0.110 4.240 4.350 0.000 0.000 0.266 220 T C 1.792 176.448 174.700 -0.074 0.000 1.037 220 T CA 1.477 63.544 62.100 -0.055 0.000 1.146 220 T CB -0.287 68.693 68.868 0.186 0.000 0.865 220 T HN 0.292 nan 8.240 nan 0.000 0.435 221 I N 1.189 121.689 120.570 -0.116 0.000 2.226 221 I HA -0.068 4.103 4.170 0.000 0.000 0.245 221 I C 2.332 178.411 176.117 -0.063 0.000 1.100 221 I CA 1.123 62.367 61.300 -0.094 0.000 1.374 221 I CB -1.341 36.556 38.000 -0.171 0.000 1.057 221 I HN 0.280 nan 8.210 nan 0.000 0.413 222 L N 0.501 121.676 121.223 -0.081 0.000 2.046 222 L HA -0.175 4.166 4.340 0.000 0.000 0.208 222 L C 2.709 179.533 176.870 -0.076 0.000 1.077 222 L CA 1.366 56.161 54.840 -0.073 0.000 0.747 222 L CB -0.730 41.282 42.059 -0.077 0.000 0.896 222 L HN 0.185 nan 8.230 nan 0.000 0.432 223 A N -0.053 122.712 122.820 -0.091 0.000 2.019 223 A HA -0.110 4.210 4.320 0.000 0.000 0.219 223 A C 1.829 179.410 177.584 -0.004 0.000 1.164 223 A CA 1.686 53.666 52.037 -0.095 0.000 0.644 223 A CB -0.526 18.360 19.000 -0.191 0.000 0.805 223 A HN 0.371 nan 8.150 nan 0.000 0.449 224 V N -4.440 115.500 119.914 0.043 0.000 3.121 224 V HA 0.638 4.758 4.120 0.000 0.000 0.344 224 V C 1.572 177.752 176.094 0.144 0.000 1.390 224 V CA 0.347 62.785 62.300 0.231 0.000 1.177 224 V CB -0.677 31.268 31.823 0.203 0.000 1.163 224 V HN 0.396 nan 8.190 nan 0.000 0.484 225 A N 1.305 124.122 122.820 -0.005 0.000 1.972 225 A HA -0.111 4.209 4.320 0.000 0.000 0.219 225 A C 2.307 179.802 177.584 -0.147 0.000 1.169 225 A CA 1.787 53.790 52.037 -0.056 0.000 0.635 225 A CB -0.493 18.462 19.000 -0.074 0.000 0.810 225 A HN 0.566 nan 8.150 nan 0.000 0.446 226 R N -1.645 118.659 120.500 -0.326 0.000 2.200 226 R HA -0.108 4.233 4.340 0.000 0.000 0.234 226 R C 0.349 176.248 176.300 -0.669 0.000 1.127 226 R CA 1.338 57.093 56.100 -0.575 0.000 0.989 226 R CB -0.277 29.512 30.300 -0.851 0.000 0.869 226 R HN 0.630 nan 8.270 nan 0.000 0.459 227 F N -1.069 118.864 119.950 -0.030 0.000 2.639 227 F HA 0.351 4.879 4.527 0.001 0.000 0.302 227 F C 1.267 177.057 175.800 -0.017 0.000 1.097 227 F CA 0.001 57.988 58.000 -0.022 0.000 1.294 227 F CB 0.731 39.717 39.000 -0.022 0.000 1.027 227 F HN 0.026 nan 8.300 nan 0.000 0.550 228 G N 0.711 109.552 108.800 0.068 0.000 2.198 228 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 228 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 228 G C 1.375 176.318 174.900 0.071 0.000 1.042 228 G CA 0.184 45.314 45.100 0.049 0.000 0.791 228 G HN 0.673 nan 8.290 nan 0.000 0.502 229 G N 0.929 109.785 108.800 0.093 0.000 2.470 229 G HA2 -0.060 3.901 3.960 0.000 0.000 0.220 229 G HA3 -0.060 3.901 3.960 0.000 0.000 0.220 229 G C 1.412 176.355 174.900 0.072 0.000 1.121 229 G CA 1.474 46.629 45.100 0.091 0.000 0.766 229 G HN 0.777 nan 8.290 nan 0.000 0.553 230 D N 0.780 121.208 120.400 0.047 0.000 2.310 230 D HA -0.105 4.535 4.640 0.000 0.000 0.212 230 D C 1.213 177.540 176.300 0.044 0.000 0.965 230 D CA 0.239 54.265 54.000 0.043 0.000 0.879 230 D CB -0.289 40.523 40.800 0.019 0.000 0.921 230 D HN 0.234 nan 8.370 nan 0.000 0.510 231 R N 1.084 121.606 120.500 0.038 0.000 4.138 231 R HA 0.179 4.519 4.340 0.000 0.000 0.206 231 R C 0.841 177.159 176.300 0.029 0.000 1.667 231 R CA -0.084 56.032 56.100 0.026 0.000 1.481 231 R CB 0.036 30.347 30.300 0.019 0.000 1.388 231 R HN 0.257 nan 8.270 nan 0.000 0.776 232 E N 0.856 121.075 120.200 0.032 0.000 2.208 232 E HA -0.140 4.210 4.350 0.000 0.000 0.193 232 E C 1.435 178.031 176.600 -0.007 0.000 0.988 232 E CA 0.686 57.109 56.400 0.039 0.000 0.828 232 E CB 0.178 29.913 29.700 0.057 0.000 0.763 232 E HN 0.397 nan 8.360 nan 0.000 0.478 233 I N 1.210 121.762 120.570 -0.030 0.000 2.202 233 I HA -0.203 3.968 4.170 0.000 0.000 0.242 233 I C 1.780 177.884 176.117 -0.023 0.000 1.091 233 I CA 1.481 62.755 61.300 -0.044 0.000 1.368 233 I CB -0.842 37.128 38.000 -0.051 0.000 1.058 233 I HN 0.040 nan 8.210 nan 0.000 0.410 234 E N 0.265 120.459 120.200 -0.009 0.000 2.371 234 E HA -0.091 4.259 4.350 0.000 0.000 0.194 234 E C 2.120 178.725 176.600 0.008 0.000 1.012 234 E CA 0.262 56.661 56.400 -0.002 0.000 0.860 234 E CB -0.129 29.571 29.700 -0.001 0.000 0.811 234 E HN 0.380 nan 8.360 nan 0.000 0.502 235 Q N -0.060 119.751 119.800 0.018 0.000 2.224 235 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 235 Q C 2.122 178.137 176.000 0.026 0.000 0.970 235 Q CA 0.877 56.698 55.803 0.030 0.000 0.865 235 Q CB 0.058 28.827 28.738 0.051 0.000 0.922 235 Q HN 0.416 nan 8.270 nan 0.000 0.445 236 I N 0.616 121.196 120.570 0.017 0.000 2.233 236 I HA -0.211 3.959 4.170 0.000 0.000 0.243 236 I C 2.344 178.463 176.117 0.004 0.000 1.093 236 I CA 1.681 62.989 61.300 0.012 0.000 1.380 236 I CB -0.341 37.654 38.000 -0.009 0.000 1.067 236 I HN 0.218 nan 8.210 nan 0.000 0.413 237 T N -3.091 111.461 114.554 -0.003 0.000 3.055 237 T HA -0.060 4.290 4.350 0.000 0.000 0.265 237 T C 0.485 175.185 174.700 0.000 0.000 1.111 237 T CA 0.524 62.621 62.100 -0.005 0.000 1.118 237 T CB -0.038 68.823 68.868 -0.011 0.000 0.909 237 T HN 0.131 nan 8.240 nan 0.000 0.501 238 D N 0.775 121.177 120.400 0.004 0.000 2.527 238 D HA 0.196 4.836 4.640 0.000 0.000 0.242 238 D C -0.556 175.749 176.300 0.009 0.000 1.285 238 D CA -0.493 53.510 54.000 0.006 0.000 0.886 238 D CB 0.535 41.338 40.800 0.004 0.000 1.402 238 D HN 0.172 nan 8.370 nan 0.000 0.528 239 R N 1.201 121.707 120.500 0.010 0.000 2.481 239 R HA 0.310 4.650 4.340 0.000 0.000 0.291 239 R C 0.299 176.601 176.300 0.004 0.000 0.934 239 R CA 0.733 56.839 56.100 0.010 0.000 1.116 239 R CB 0.247 30.552 30.300 0.007 0.000 0.895 239 R HN 0.399 nan 8.270 nan 0.000 0.410 240 G N 0.835 109.637 108.800 0.005 0.000 2.735 240 G HA2 0.105 4.065 3.960 0.000 0.000 0.301 240 G HA3 0.105 4.065 3.960 0.000 0.000 0.301 240 G C 0.473 175.350 174.900 -0.038 0.000 1.279 240 G CA -0.321 44.777 45.100 -0.003 0.000 1.019 240 G HN 0.580 nan 8.290 nan 0.000 0.497 241 T N -0.296 114.216 114.554 -0.070 0.000 2.881 241 T HA -0.071 4.279 4.350 0.000 0.000 0.270 241 T C 2.614 177.152 174.700 -0.270 0.000 1.068 241 T CA 2.373 64.363 62.100 -0.183 0.000 1.131 241 T CB -0.561 68.162 68.868 -0.242 0.000 0.871 241 T HN 0.698 nan 8.240 nan 0.000 0.479 242 A N 0.927 123.661 122.820 -0.143 0.000 1.884 242 A HA -0.113 4.208 4.320 0.000 0.000 0.219 242 A C 2.514 180.062 177.584 -0.060 0.000 1.197 242 A CA 2.580 54.586 52.037 -0.051 0.000 0.637 242 A CB -1.131 17.939 19.000 0.118 0.000 0.827 242 A HN 0.817 nan 8.150 nan 0.000 0.450 243 V N -3.033 116.866 119.914 -0.025 0.000 3.506 243 V HA 0.041 4.161 4.120 0.000 0.000 0.263 243 V C 1.658 177.731 176.094 -0.034 0.000 1.203 243 V CA 1.498 63.800 62.300 0.003 0.000 1.133 243 V CB -0.508 31.342 31.823 0.046 0.000 0.802 243 V HN 0.567 nan 8.190 nan 0.000 0.459 244 E N 1.158 121.309 120.200 -0.081 0.000 2.047 244 E HA -0.157 4.193 4.350 0.000 0.000 0.191 244 E C 2.405 178.901 176.600 -0.173 0.000 0.987 244 E CA 1.559 57.894 56.400 -0.110 0.000 0.799 244 E CB -0.170 29.461 29.700 -0.115 0.000 0.752 244 E HN 0.578 nan 8.360 nan 0.000 0.449 245 R N 0.589 120.957 120.500 -0.221 0.000 2.096 245 R HA -0.086 4.254 4.340 0.000 0.000 0.235 245 R C 2.389 178.577 176.300 -0.188 0.000 1.127 245 R CA 1.070 57.011 56.100 -0.265 0.000 0.968 245 R CB -0.308 29.797 30.300 -0.324 0.000 0.861 245 R HN 0.104 nan 8.270 nan 0.000 0.440 246 A N 1.378 124.141 122.820 -0.094 0.000 1.877 246 A HA -0.138 4.182 4.320 0.000 0.000 0.216 246 A C 2.394 180.038 177.584 0.099 0.000 1.186 246 A CA 1.770 53.818 52.037 0.018 0.000 0.620 246 A CB -0.746 18.305 19.000 0.086 0.000 0.822 246 A HN 0.396 nan 8.150 nan 0.000 0.443 247 A N -0.501 122.337 122.820 0.031 0.000 1.933 247 A HA -0.016 4.304 4.320 0.000 0.000 0.218 247 A C 2.170 179.696 177.584 -0.097 0.000 1.175 247 A CA 1.496 53.553 52.037 0.033 0.000 0.628 247 A CB -0.552 18.445 19.000 -0.005 0.000 0.814 247 A HN 0.473 nan 8.150 nan 0.000 0.444 248 L N -2.079 118.960 121.223 -0.307 0.000 2.156 248 L HA -0.090 4.251 4.340 0.000 0.000 0.208 248 L C 2.425 178.803 176.870 -0.819 0.000 1.095 248 L CA 1.177 55.569 54.840 -0.745 0.000 0.770 248 L CB -0.499 40.925 42.059 -1.058 0.000 0.914 248 L HN 0.532 nan 8.230 nan 0.000 0.439 249 F N 0.210 119.790 119.950 -0.617 0.000 2.065 249 F HA -0.275 4.252 4.527 0.000 0.000 0.298 249 F C 1.990 177.464 175.800 -0.543 0.000 1.112 249 F CA 1.761 59.418 58.000 -0.572 0.000 1.212 249 F CB -0.427 38.188 39.000 -0.643 0.000 0.975 249 F HN -0.020 nan 8.300 nan 0.000 0.476 250 W N 0.334 121.553 121.300 -0.135 0.000 2.418 250 W HA -0.003 4.657 4.660 0.000 0.000 0.292 250 W C 2.786 179.128 176.519 -0.295 0.000 1.213 250 W CA 1.099 58.299 57.345 -0.242 0.000 1.283 250 W CB -0.500 28.858 29.460 -0.169 0.000 1.119 250 W HN -0.112 nan 8.180 nan 0.000 0.542 251 R N -0.260 120.205 120.500 -0.058 0.000 2.081 251 R HA -0.179 4.161 4.340 0.000 0.000 0.235 251 R C 1.834 178.217 176.300 0.138 0.000 1.131 251 R CA 1.861 57.969 56.100 0.013 0.000 0.960 251 R CB -0.602 29.702 30.300 0.006 0.000 0.856 251 R HN 0.138 nan 8.270 nan 0.000 0.436 252 W N 0.038 121.251 121.300 -0.146 0.000 2.595 252 W HA 0.047 4.707 4.660 0.001 0.000 0.257 252 W C 1.852 178.235 176.519 -0.227 0.000 1.267 252 W CA 0.661 57.905 57.345 -0.169 0.000 1.300 252 W CB -0.752 28.595 29.460 -0.187 0.000 1.120 252 W HN 0.129 nan 8.180 nan 0.000 0.618 253 T N 0.780 115.256 114.554 -0.129 0.000 2.837 253 T HA 0.001 4.352 4.350 0.000 0.000 0.248 253 T C 1.703 176.377 174.700 -0.044 0.000 1.033 253 T CA 1.380 63.355 62.100 -0.208 0.000 1.150 253 T CB -0.241 68.325 68.868 -0.504 0.000 0.865 253 T HN 0.179 nan 8.240 nan 0.000 0.425 254 I N -1.538 119.025 120.570 -0.011 0.000 4.018 254 I HA 0.581 4.751 4.170 0.000 0.000 0.337 254 I C 1.458 177.670 176.117 0.157 0.000 1.327 254 I CA 0.131 61.453 61.300 0.037 0.000 1.100 254 I CB 0.020 37.971 38.000 -0.082 0.000 1.025 254 I HN 0.426 nan 8.210 nan 0.000 0.396 255 G N 2.321 111.207 108.800 0.143 0.000 2.176 255 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 255 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 255 G C -0.003 175.111 174.900 0.356 0.000 0.979 255 G CA 0.485 45.730 45.100 0.242 0.000 0.641 255 G HN 0.733 nan 8.290 nan 0.000 0.530 256 F N -0.631 119.368 119.950 0.080 0.000 2.779 256 F HA 0.764 5.291 4.527 -0.000 0.000 0.316 256 F C -0.839 174.997 175.800 0.060 0.000 1.164 256 F CA -1.171 56.868 58.000 0.065 0.000 0.924 256 F CB 0.735 39.766 39.000 0.051 0.000 1.348 256 F HN 0.445 nan 8.300 nan 0.000 0.467 257 N N 0.875 119.620 118.700 0.074 0.000 3.116 257 N HA 0.690 5.430 4.740 0.000 0.000 0.244 257 N C -1.782 173.752 175.510 0.040 0.000 1.485 257 N CA -0.639 52.377 53.050 -0.056 0.000 0.884 257 N CB 1.904 40.402 38.487 0.019 0.000 1.415 257 N HN 1.094 nan 8.380 nan 0.000 0.524 258 A N 0.071 122.874 122.820 -0.028 0.000 2.624 258 A HA 0.814 5.134 4.320 0.000 0.000 0.267 258 A C 0.218 177.844 177.584 0.071 0.000 1.282 258 A CA -0.104 51.963 52.037 0.050 0.000 0.934 258 A CB 0.372 19.345 19.000 -0.046 0.000 1.510 258 A HN 0.862 nan 8.150 nan 0.000 0.477 259 T N -2.913 111.698 114.554 0.094 0.000 2.949 259 T HA 0.456 4.806 4.350 0.000 0.000 0.287 259 T C 0.878 175.632 174.700 0.090 0.000 1.034 259 T CA -0.060 62.089 62.100 0.082 0.000 1.018 259 T CB 0.826 69.742 68.868 0.080 0.000 1.135 259 T HN 0.602 nan 8.240 nan 0.000 0.532 260 I N 0.489 121.122 120.570 0.106 0.000 2.361 260 I HA -0.020 4.150 4.170 0.000 0.000 0.251 260 I C 2.376 178.640 176.117 0.244 0.000 1.133 260 I CA 1.518 62.918 61.300 0.166 0.000 1.413 260 I CB -0.622 37.476 38.000 0.163 0.000 1.073 260 I HN 0.954 nan 8.210 nan 0.000 0.424 261 E N -0.189 120.105 120.200 0.156 0.000 2.047 261 E HA -0.210 4.140 4.350 0.000 0.000 0.191 261 E C 2.269 178.971 176.600 0.171 0.000 0.987 261 E CA 1.537 58.022 56.400 0.141 0.000 0.799 261 E CB -0.164 29.565 29.700 0.047 0.000 0.752 261 E HN 0.616 nan 8.360 nan 0.000 0.449 262 S N 0.078 115.861 115.700 0.137 0.000 2.428 262 S HA -0.086 4.384 4.470 0.000 0.000 0.230 262 S C 2.123 176.873 174.600 0.250 0.000 1.014 262 S CA 0.821 59.118 58.200 0.163 0.000 0.957 262 S CB -0.082 63.229 63.200 0.184 0.000 0.784 262 S HN 0.220 nan 8.310 nan 0.000 0.499 263 V N 2.260 122.237 119.914 0.105 0.000 2.469 263 V HA -0.228 3.893 4.120 0.000 0.000 0.251 263 V C 2.148 178.105 176.094 -0.227 0.000 1.064 263 V CA 2.307 64.546 62.300 -0.101 0.000 1.066 263 V CB -0.903 30.683 31.823 -0.394 0.000 0.667 263 V HN 0.667 nan 8.190 nan 0.000 0.461 264 H N -0.128 118.902 119.070 -0.067 0.000 2.428 264 H HA 0.017 4.573 4.556 0.000 0.000 0.296 264 H C 2.480 177.863 175.328 0.093 0.000 1.062 264 H CA 1.644 57.663 56.048 -0.049 0.000 1.350 264 H CB -0.076 29.648 29.762 -0.063 0.000 1.403 264 H HN 0.384 nan 8.280 nan 0.000 0.533 265 R N -0.493 120.119 120.500 0.186 0.000 2.075 265 R HA -0.136 4.205 4.340 0.000 0.000 0.232 265 R C 1.626 178.087 176.300 0.268 0.000 1.126 265 R CA 1.354 57.554 56.100 0.166 0.000 0.963 265 R CB -0.305 29.996 30.300 0.001 0.000 0.858 265 R HN 0.361 nan 8.270 nan 0.000 0.435 266 W N 0.544 121.923 121.300 0.132 0.000 2.333 266 W HA -0.089 4.571 4.660 0.000 0.000 0.316 266 W C 2.514 179.148 176.519 0.193 0.000 1.215 266 W CA 1.645 59.094 57.345 0.173 0.000 1.278 266 W CB -0.919 28.506 29.460 -0.058 0.000 1.154 266 W HN 0.215 nan 8.180 nan 0.000 0.486 267 G N -0.861 108.087 108.800 0.246 0.000 2.446 267 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 267 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 267 G C 1.159 176.216 174.900 0.263 0.000 1.168 267 G CA 1.008 46.177 45.100 0.116 0.000 0.771 267 G HN 0.369 nan 8.290 nan 0.000 0.551 268 W N 0.513 121.899 121.300 0.142 0.000 2.338 268 W HA -0.063 4.597 4.660 0.000 0.000 0.304 268 W C 2.148 178.801 176.519 0.223 0.000 1.212 268 W CA 1.489 58.936 57.345 0.170 0.000 1.264 268 W CB -0.357 29.209 29.460 0.177 0.000 1.142 268 W HN 0.129 nan 8.180 nan 0.000 0.512 269 F N -0.103 120.118 119.950 0.451 0.000 2.075 269 F HA -0.189 4.338 4.527 0.001 0.000 0.297 269 F C 2.062 177.874 175.800 0.020 0.000 1.113 269 F CA 1.835 59.976 58.000 0.234 0.000 1.218 269 F CB -1.309 37.836 39.000 0.241 0.000 0.984 269 F HN -0.157 nan 8.300 nan 0.000 0.472 270 F N 0.254 120.149 119.950 -0.091 0.000 2.095 270 F HA -0.209 4.319 4.527 0.001 0.000 0.298 270 F C 3.087 178.722 175.800 -0.275 0.000 1.104 270 F CA 1.756 59.649 58.000 -0.179 0.000 1.232 270 F CB -1.487 37.632 39.000 0.198 0.000 0.987 270 F HN 0.081 nan 8.300 nan 0.000 0.475 271 S N 0.106 115.818 115.700 0.019 0.000 2.359 271 S HA -0.239 4.231 4.470 0.000 0.000 0.223 271 S C 2.189 176.619 174.600 -0.282 0.000 1.039 271 S CA 1.551 59.692 58.200 -0.099 0.000 1.042 271 S CB -0.766 62.376 63.200 -0.097 0.000 0.915 271 S HN 0.305 nan 8.310 nan 0.000 0.439 272 L N 1.218 122.158 121.223 -0.472 0.000 2.043 272 L HA -0.058 4.282 4.340 0.000 0.000 0.212 272 L C 2.284 178.855 176.870 -0.499 0.000 1.075 272 L CA 1.907 56.429 54.840 -0.530 0.000 0.752 272 L CB -0.456 41.170 42.059 -0.722 0.000 0.891 272 L HN 0.339 nan 8.230 nan 0.000 0.432 273 M N -1.644 117.479 119.600 -0.794 0.000 2.394 273 M HA -0.057 4.423 4.480 0.000 0.000 0.264 273 M C 2.196 178.128 176.300 -0.613 0.000 1.073 273 M CA 0.825 55.510 55.300 -1.025 0.000 1.111 273 M CB -0.938 30.253 32.600 -2.347 0.000 1.401 273 M HN 0.155 nan 8.290 nan 0.000 0.448 274 V N 0.334 120.015 119.914 -0.389 0.000 2.287 274 V HA -0.289 3.831 4.120 0.000 0.000 0.248 274 V C 2.572 178.537 176.094 -0.214 0.000 1.053 274 V CA 1.460 63.664 62.300 -0.159 0.000 1.027 274 V CB -0.541 31.226 31.823 -0.094 0.000 0.646 274 V HN 0.388 nan 8.190 nan 0.000 0.447 275 M N -0.966 118.504 119.600 -0.217 0.000 2.248 275 M HA -0.027 4.454 4.480 0.000 0.000 0.265 275 M C 2.256 178.514 176.300 -0.070 0.000 1.079 275 M CA 1.277 56.472 55.300 -0.176 0.000 1.150 275 M CB -0.835 31.737 32.600 -0.047 0.000 1.366 275 M HN 0.271 nan 8.290 nan 0.000 0.433 276 V N 0.010 119.863 119.914 -0.102 0.000 2.343 276 V HA -0.224 3.896 4.120 0.000 0.000 0.247 276 V C 2.470 178.563 176.094 -0.003 0.000 1.051 276 V CA 1.853 64.125 62.300 -0.046 0.000 1.036 276 V CB -0.941 30.801 31.823 -0.134 0.000 0.654 276 V HN 0.414 nan 8.190 nan 0.000 0.451 277 S N 0.302 115.981 115.700 -0.035 0.000 2.356 277 S HA -0.190 4.280 4.470 0.000 0.000 0.223 277 S C 2.253 176.943 174.600 0.150 0.000 1.032 277 S CA 1.486 59.763 58.200 0.129 0.000 1.005 277 S CB -0.570 62.738 63.200 0.179 0.000 0.867 277 S HN 0.655 nan 8.310 nan 0.000 0.449 278 A N 1.573 124.392 122.820 -0.002 0.000 1.883 278 A HA -0.120 4.201 4.320 0.000 0.000 0.217 278 A C 2.356 180.061 177.584 0.202 0.000 1.186 278 A CA 2.052 54.067 52.037 -0.036 0.000 0.624 278 A CB -1.049 17.553 19.000 -0.662 0.000 0.822 278 A HN 0.462 nan 8.150 nan 0.000 0.444 279 S N -0.378 115.479 115.700 0.260 0.000 2.359 279 S HA -0.150 4.320 4.470 0.000 0.000 0.224 279 S C 1.897 176.603 174.600 0.176 0.000 1.035 279 S CA 1.509 59.914 58.200 0.342 0.000 1.018 279 S CB -0.620 62.856 63.200 0.460 0.000 0.876 279 S HN 0.350 nan 8.310 nan 0.000 0.448 280 V N 1.860 121.816 119.914 0.069 0.000 2.295 280 V HA -0.161 3.959 4.120 0.000 0.000 0.246 280 V C 2.678 178.575 176.094 -0.329 0.000 1.049 280 V CA 1.939 64.142 62.300 -0.162 0.000 1.024 280 V CB -1.645 29.996 31.823 -0.304 0.000 0.648 280 V HN 0.590 nan 8.190 nan 0.000 0.447 281 G N 0.237 108.922 108.800 -0.191 0.000 2.476 281 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 281 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 281 G C 1.490 176.392 174.900 0.003 0.000 1.164 281 G CA 1.059 46.081 45.100 -0.130 0.000 0.768 281 G HN 0.377 nan 8.290 nan 0.000 0.560 282 I N 0.706 121.353 120.570 0.129 0.000 2.252 282 I HA -0.035 4.135 4.170 0.000 0.000 0.245 282 I C 2.818 179.011 176.117 0.126 0.000 1.102 282 I CA 0.819 62.243 61.300 0.206 0.000 1.385 282 I CB -0.897 37.246 38.000 0.239 0.000 1.064 282 I HN 0.168 nan 8.210 nan 0.000 0.414 283 L N -0.223 121.037 121.223 0.061 0.000 2.141 283 L HA -0.162 4.178 4.340 0.000 0.000 0.209 283 L C 2.441 179.296 176.870 -0.026 0.000 1.094 283 L CA 0.907 55.764 54.840 0.028 0.000 0.763 283 L CB -0.315 41.764 42.059 0.032 0.000 0.908 283 L HN 0.199 nan 8.230 nan 0.000 0.437 284 L N -1.125 120.071 121.223 -0.044 0.000 2.313 284 L HA -0.019 4.321 4.340 0.000 0.000 0.214 284 L C 0.832 177.688 176.870 -0.023 0.000 1.119 284 L CA 0.202 55.031 54.840 -0.019 0.000 0.809 284 L CB -0.404 41.611 42.059 -0.073 0.000 0.933 284 L HN 0.092 nan 8.230 nan 0.000 0.449 285 T N 0.291 114.872 114.554 0.044 0.000 2.799 285 T HA 0.331 4.681 4.350 0.000 0.000 0.296 285 T C 1.124 175.626 174.700 -0.329 0.000 0.947 285 T CA 0.749 62.777 62.100 -0.120 0.000 1.141 285 T CB 1.087 69.966 68.868 0.020 0.000 0.891 285 T HN 0.549 nan 8.240 nan 0.000 0.533 286 G N 3.737 112.275 108.800 -0.437 0.000 2.363 286 G HA2 -0.355 3.606 3.960 0.000 0.000 0.238 286 G HA3 -0.355 3.606 3.960 0.000 0.000 0.238 286 G C 1.282 176.094 174.900 -0.146 0.000 1.062 286 G CA 0.701 45.703 45.100 -0.163 0.000 0.629 286 G HN 0.681 nan 8.290 nan 0.000 0.514 287 T N -0.259 114.132 114.554 -0.271 0.000 2.770 287 T HA 0.239 4.590 4.350 0.000 0.000 0.258 287 T C 1.594 175.950 174.700 -0.574 0.000 1.039 287 T CA 1.776 63.546 62.100 -0.550 0.000 1.143 287 T CB -0.166 68.221 68.868 -0.802 0.000 0.866 287 T HN 0.322 nan 8.240 nan 0.000 0.428 288 F N -0.120 119.758 119.950 -0.120 0.000 2.871 288 F HA 0.457 4.984 4.527 0.000 0.000 0.344 288 F C -0.099 175.567 175.800 -0.224 0.000 1.078 288 F CA -0.930 56.995 58.000 -0.125 0.000 1.149 288 F CB 0.749 39.691 39.000 -0.097 0.000 1.087 288 F HN -0.162 nan 8.300 nan 0.000 0.557 289 V N 0.198 119.961 119.914 -0.253 0.000 2.686 289 V HA 0.324 4.445 4.120 0.000 0.000 0.306 289 V C -0.219 175.634 176.094 -0.401 0.000 1.065 289 V CA -0.573 61.408 62.300 -0.532 0.000 0.894 289 V CB 2.306 33.273 31.823 -1.427 0.000 1.004 289 V HN -0.167 nan 8.190 nan 0.000 0.424 290 D N 2.151 122.427 120.400 -0.207 0.000 2.380 290 D HA 0.116 4.756 4.640 0.000 0.000 0.212 290 D C 0.344 176.653 176.300 0.015 0.000 1.021 290 D CA 0.791 54.788 54.000 -0.005 0.000 0.884 290 D CB 0.484 41.291 40.800 0.011 0.000 1.001 290 D HN 0.507 nan 8.370 nan 0.000 0.506 291 N N -0.201 118.452 118.700 -0.080 0.000 2.599 291 N HA 0.015 4.755 4.740 0.000 0.000 0.283 291 N C -0.204 175.374 175.510 0.114 0.000 1.160 291 N CA -0.365 52.721 53.050 0.060 0.000 0.869 291 N CB 0.065 38.610 38.487 0.097 0.000 1.448 291 N HN -0.071 nan 8.380 nan 0.000 0.535 292 W N 1.856 123.323 121.300 0.277 0.000 2.388 292 W HA -0.125 4.535 4.660 0.001 0.000 0.294 292 W C 1.809 178.574 176.519 0.409 0.000 1.212 292 W CA 0.665 58.203 57.345 0.321 0.000 1.271 292 W CB -0.255 29.356 29.460 0.251 0.000 1.126 292 W HN 0.678 nan 8.180 nan 0.000 0.535 293 Y N 0.707 121.242 120.300 0.391 0.000 2.128 293 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 293 Y C 2.094 178.032 175.900 0.064 0.000 1.154 293 Y CA 1.920 60.028 58.100 0.013 0.000 1.149 293 Y CB -0.802 37.556 38.460 -0.169 0.000 0.976 293 Y HN -0.152 nan 8.280 nan 0.000 0.505 294 L N -1.390 119.844 121.223 0.018 0.000 2.141 294 L HA -0.194 4.147 4.340 0.000 0.000 0.209 294 L C 2.278 179.141 176.870 -0.011 0.000 1.094 294 L CA 1.424 56.209 54.840 -0.092 0.000 0.763 294 L CB -0.729 41.363 42.059 0.055 0.000 0.908 294 L HN 0.487 nan 8.230 nan 0.000 0.437 295 W N 0.174 121.457 121.300 -0.029 0.000 2.358 295 W HA -0.219 4.442 4.660 0.000 0.000 0.303 295 W C 2.539 179.141 176.519 0.138 0.000 1.208 295 W CA 1.384 58.765 57.345 0.060 0.000 1.274 295 W CB -0.297 29.241 29.460 0.129 0.000 1.138 295 W HN 0.075 nan 8.180 nan 0.000 0.515 296 C N -0.557 118.925 119.300 0.304 0.000 2.440 296 C HA -0.171 4.289 4.460 0.000 0.000 0.278 296 C C 2.760 177.660 174.990 -0.150 0.000 1.295 296 C CA 1.174 60.253 59.018 0.102 0.000 1.738 296 C CB -1.339 26.598 27.740 0.328 0.000 1.987 296 C HN 0.240 nan 8.230 nan 0.000 0.492 297 V N 1.255 120.983 119.914 -0.310 0.000 2.295 297 V HA -0.258 3.862 4.120 0.000 0.000 0.246 297 V C 2.560 178.491 176.094 -0.273 0.000 1.049 297 V CA 2.159 64.260 62.300 -0.332 0.000 1.024 297 V CB -0.711 30.841 31.823 -0.451 0.000 0.648 297 V HN 0.574 nan 8.190 nan 0.000 0.447 298 K N -0.473 119.733 120.400 -0.323 0.000 2.059 298 K HA -0.240 4.080 4.320 0.000 0.000 0.212 298 K C 1.804 178.075 176.600 -0.548 0.000 1.050 298 K CA 1.900 57.921 56.287 -0.443 0.000 0.927 298 K CB -0.214 31.936 32.500 -0.583 0.000 0.714 298 K HN 0.569 nan 8.250 nan 0.000 0.447 299 H N -1.145 117.711 119.070 -0.357 0.000 2.538 299 H HA 0.123 4.679 4.556 0.000 0.000 0.286 299 H C 0.961 176.157 175.328 -0.220 0.000 1.035 299 H CA 0.741 56.586 56.048 -0.338 0.000 1.169 299 H CB 0.504 29.937 29.762 -0.549 0.000 1.417 299 H HN 0.605 nan 8.280 nan 0.000 0.567 300 G N 0.694 109.422 108.800 -0.119 0.000 2.155 300 G HA2 -0.364 3.597 3.960 0.000 0.000 0.257 300 G HA3 -0.364 3.597 3.960 0.000 0.000 0.257 300 G C 1.304 176.171 174.900 -0.055 0.000 0.983 300 G CA 0.637 45.687 45.100 -0.083 0.000 0.676 300 G HN 0.595 nan 8.290 nan 0.000 0.528 301 A N -0.585 122.210 122.820 -0.041 0.000 2.044 301 A HA 0.755 5.075 4.320 0.000 0.000 0.213 301 A C 1.726 179.343 177.584 0.056 0.000 1.169 301 A CA 1.678 53.719 52.037 0.008 0.000 0.724 301 A CB -0.088 18.933 19.000 0.034 0.000 0.840 301 A HN 2.044 nan 8.150 nan 0.000 0.463 302 A N 1.758 124.608 122.820 0.051 0.000 2.440 302 A HA 0.527 4.848 4.320 0.000 0.000 0.251 302 A C -2.003 175.623 177.584 0.070 0.000 1.089 302 A CA -1.058 51.071 52.037 0.153 0.000 0.779 302 A CB -0.398 18.572 19.000 -0.049 0.000 1.022 302 A HN 0.338 nan 8.150 nan 0.000 0.492 303 P HA 0.370 nan 4.420 nan 0.000 0.274 303 P C -1.006 176.103 177.300 -0.319 0.000 1.231 303 P CA -0.046 62.970 63.100 -0.140 0.000 0.790 303 P CB 0.933 32.555 31.700 -0.131 0.000 0.951 304 D N 0.089 120.183 120.400 -0.510 0.000 2.490 304 D HA 0.522 5.163 4.640 0.000 0.000 0.232 304 D C -1.456 174.444 176.300 -0.667 0.000 1.053 304 D CA -0.414 53.324 54.000 -0.437 0.000 0.914 304 D CB 1.100 41.819 40.800 -0.136 0.000 1.431 304 D HN 0.226 nan 8.370 nan 0.000 0.483 305 Y N -0.040 120.297 120.300 0.062 0.000 2.524 305 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 305 Y C -1.732 174.199 175.900 0.053 0.000 1.005 305 Y CA -1.828 56.304 58.100 0.053 0.000 1.025 305 Y CB 0.828 39.318 38.460 0.050 0.000 1.275 305 Y HN 0.184 nan 8.280 nan 0.000 0.460 306 P HA 0.244 nan 4.420 nan 0.000 0.269 306 P C -0.684 176.709 177.300 0.156 0.000 1.217 306 P CA -0.388 62.797 63.100 0.141 0.000 0.783 306 P CB 0.465 32.237 31.700 0.121 0.000 0.898 307 A N 1.183 124.071 122.820 0.113 0.000 2.462 307 A HA 0.120 4.440 4.320 0.000 0.000 0.243 307 A C 0.256 177.924 177.584 0.140 0.000 1.076 307 A CA 0.106 52.209 52.037 0.109 0.000 0.773 307 A CB -0.311 18.726 19.000 0.061 0.000 1.010 307 A HN 0.722 nan 8.150 nan 0.000 0.493 308 Y N 2.398 122.711 120.300 0.022 0.000 2.488 308 Y HA 0.377 4.928 4.550 0.000 0.000 0.262 308 Y C 0.607 176.512 175.900 0.007 0.000 1.108 308 Y CA 0.391 58.498 58.100 0.011 0.000 1.299 308 Y CB -0.216 38.244 38.460 0.000 0.000 1.231 308 Y HN 0.496 nan 8.280 nan 0.000 0.507 309 L N 2.926 124.192 121.223 0.072 0.000 2.452 309 L HA 0.255 4.596 4.340 0.000 0.000 0.267 309 L C -2.066 174.806 176.870 0.003 0.000 1.188 309 L CA -2.032 52.800 54.840 -0.012 0.000 0.821 309 L CB -0.183 41.913 42.059 0.061 0.000 1.102 309 L HN 0.164 nan 8.230 nan 0.000 0.470 310 P HA 0.003 nan 4.420 nan 0.000 0.264 310 P C -0.485 176.822 177.300 0.011 0.000 1.183 310 P CA -0.160 62.936 63.100 -0.008 0.000 0.763 310 P CB 0.426 32.118 31.700 -0.014 0.000 0.807 311 A N 3.190 126.020 122.820 0.017 0.000 2.561 311 A HA 0.239 4.559 4.320 0.000 0.000 0.234 311 A C 0.314 177.907 177.584 0.014 0.000 1.055 311 A CA 0.752 52.802 52.037 0.022 0.000 0.756 311 A CB -0.457 18.557 19.000 0.023 0.000 0.986 311 A HN 0.503 nan 8.150 nan 0.000 0.505 312 T N 4.871 119.434 114.554 0.014 0.000 2.892 312 T HA 0.506 4.856 4.350 0.000 0.000 0.311 312 T C -2.402 172.302 174.700 0.007 0.000 1.033 312 T CA -0.510 61.595 62.100 0.009 0.000 0.991 312 T CB 0.892 69.765 68.868 0.009 0.000 0.981 312 T HN 0.642 nan 8.240 nan 0.000 0.457 313 P HA 0.231 nan 4.420 nan 0.000 0.272 313 P C -0.340 176.960 177.300 0.001 0.000 1.223 313 P CA -0.592 62.510 63.100 0.004 0.000 0.784 313 P CB 0.497 32.198 31.700 0.002 0.000 0.923 314 D N 2.541 122.941 120.400 0.001 0.000 2.363 314 D HA 0.000 4.640 4.640 0.000 0.000 0.263 314 D C -1.281 175.017 176.300 -0.003 0.000 1.258 314 D CA -1.752 52.247 54.000 -0.002 0.000 0.907 314 D CB 0.558 41.357 40.800 -0.002 0.000 1.107 314 D HN 0.167 nan 8.370 nan 0.000 0.495 315 P HA -0.085 nan 4.420 nan 0.000 0.223 315 P C 0.974 178.270 177.300 -0.006 0.000 1.151 315 P CA 0.521 63.618 63.100 -0.005 0.000 0.787 315 P CB 0.151 31.848 31.700 -0.005 0.000 0.788 316 A N 0.167 122.982 122.820 -0.007 0.000 2.070 316 A HA -0.090 4.230 4.320 0.000 0.000 0.220 316 A C 2.271 179.850 177.584 -0.007 0.000 1.159 316 A CA 1.646 53.678 52.037 -0.008 0.000 0.656 316 A CB -1.155 17.839 19.000 -0.010 0.000 0.800 316 A HN 0.203 nan 8.150 nan 0.000 0.453 317 S N -0.773 114.924 115.700 -0.006 0.000 2.548 317 S HA 0.280 4.751 4.470 0.000 0.000 0.215 317 S C 0.559 175.157 174.600 -0.005 0.000 0.976 317 S CA -0.371 57.826 58.200 -0.005 0.000 0.908 317 S CB -0.248 62.950 63.200 -0.004 0.000 0.781 317 S HN 0.468 nan 8.310 nan 0.000 0.519 318 L N 3.366 124.587 121.223 -0.005 0.000 2.483 318 L HA 0.179 4.519 4.340 0.000 0.000 0.275 318 L C -2.007 174.860 176.870 -0.005 0.000 1.220 318 L CA -1.594 53.243 54.840 -0.004 0.000 0.833 318 L CB -0.131 41.925 42.059 -0.004 0.000 1.102 318 L HN 0.020 nan 8.230 nan 0.000 0.490 319 P HA 0.083 nan 4.420 nan 0.000 0.271 319 P C 0.589 177.887 177.300 -0.004 0.000 1.226 319 P CA 0.366 63.463 63.100 -0.004 0.000 0.765 319 P CB 1.130 32.828 31.700 -0.004 0.000 0.835 320 G N 2.261 111.059 108.800 -0.005 0.000 2.176 320 G HA2 -0.185 3.775 3.960 0.000 0.000 0.253 320 G HA3 -0.185 3.775 3.960 0.000 0.000 0.253 320 G C 0.422 175.318 174.900 -0.005 0.000 0.979 320 G CA 0.041 45.138 45.100 -0.005 0.000 0.641 320 G HN 0.882 nan 8.290 nan 0.000 0.530 321 A N 0.925 123.741 122.820 -0.005 0.000 2.483 321 A HA 0.625 4.945 4.320 0.000 0.000 0.238 321 A C -0.612 176.968 177.584 -0.007 0.000 1.070 321 A CA -0.049 51.984 52.037 -0.006 0.000 0.770 321 A CB -0.016 18.980 19.000 -0.006 0.000 1.008 321 A HN 0.311 nan 8.150 nan 0.000 0.497 322 P HA 0.457 nan 4.420 nan 0.000 0.273 322 P C 0.460 177.755 177.300 -0.009 0.000 1.250 322 P CA -0.106 62.989 63.100 -0.008 0.000 0.793 322 P CB 0.200 31.896 31.700 -0.008 0.000 1.011 323 K N 0.000 120.394 120.400 -0.009 0.000 2.780 323 K HA 0.000 4.320 4.320 0.000 0.000 0.191 323 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 323 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543