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 3enk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTKGTILVT GGAGYIGSHT AVELLAHGYD VVIADNLVNS KREAIARIEK DATA SEQUENCE ITGKTPAFHE TDVSDERALA RIFDAHPITA AIHFAALKAV GESVAKPIEY DATA SEQUENCE YRNNLDSLLS LLRVMRERAV KRIVFSSSAT VYGVPERSPI DETFPLSATN DATA SEQUENCE PYGQTKLMAE QILRDVEAAD PSWRVATLRY FNPVGAHESG LIGEDPAGIP DATA SEQUENCE NNLMPYVAQV AVGKLEKLRV FGSDYPTPDG TGVRDYIHVV DLARGHIAAL DATA SEQUENCE DALERRDASL TVNLGTGRGY SVLEVVRAFE KASGRAVPYE LVARRPGDVA DATA SEQUENCE ECYANPAAAA ETIGWKAERD LERMCADHWR WQENNPRGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 S N 0.130 115.839 115.700 0.015 0.000 2.564 2 S HA 0.275 4.737 4.470 -0.014 0.000 0.278 2 S C 0.925 175.510 174.600 -0.025 0.000 1.333 2 S CA 0.196 58.391 58.200 -0.008 0.000 1.048 2 S CB 0.821 64.021 63.200 -0.000 0.000 0.900 2 S HN 0.717 nan 8.310 nan 0.000 0.505 3 T N 4.382 118.906 114.554 -0.050 0.000 3.067 3 T HA 0.094 4.435 4.350 -0.014 0.000 0.261 3 T C 1.553 176.202 174.700 -0.086 0.000 1.110 3 T CA 0.516 62.585 62.100 -0.052 0.000 1.113 3 T CB -0.004 68.835 68.868 -0.048 0.000 0.917 3 T HN 0.579 nan 8.240 nan 0.000 0.499 4 K N 0.880 121.180 120.400 -0.167 0.000 2.137 4 K HA 0.307 4.619 4.320 -0.014 0.000 0.202 4 K C 1.104 177.598 176.600 -0.177 0.000 1.052 4 K CA 0.608 56.704 56.287 -0.318 0.000 0.961 4 K CB 0.186 32.227 32.500 -0.765 0.000 0.741 4 K HN 0.457 nan 8.250 nan 0.000 0.452 5 G N -0.226 108.552 108.800 -0.037 0.000 2.350 5 G HA2 -0.003 3.949 3.960 -0.014 0.000 0.305 5 G HA3 -0.003 3.949 3.960 -0.014 0.000 0.305 5 G C -1.350 173.656 174.900 0.176 0.000 1.479 5 G CA -0.949 44.233 45.100 0.136 0.000 0.949 5 G HN -0.117 nan 8.290 nan 0.000 0.651 6 T N 1.915 116.544 114.554 0.126 0.000 2.842 6 T HA 0.510 4.852 4.350 -0.014 0.000 0.308 6 T C 0.033 174.763 174.700 0.049 0.000 1.041 6 T CA -0.426 61.723 62.100 0.083 0.000 0.964 6 T CB 0.635 69.531 68.868 0.047 0.000 0.972 6 T HN 0.457 nan 8.240 nan 0.000 0.460 7 I N 4.077 124.677 120.570 0.049 0.000 2.321 7 I HA 0.331 4.492 4.170 -0.014 0.000 0.291 7 I C 0.071 176.171 176.117 -0.029 0.000 0.998 7 I CA -1.464 59.843 61.300 0.012 0.000 1.227 7 I CB 0.942 38.931 38.000 -0.018 0.000 1.368 7 I HN 0.477 nan 8.210 nan 0.000 0.466 8 L N 8.618 129.811 121.223 -0.050 0.000 2.313 8 L HA 0.319 4.650 4.340 -0.014 0.000 0.282 8 L C -0.374 176.521 176.870 0.041 0.000 1.092 8 L CA 0.224 55.030 54.840 -0.058 0.000 0.831 8 L CB 0.834 42.814 42.059 -0.130 0.000 1.159 8 L HN 0.322 nan 8.230 nan 0.000 0.442 9 V N 4.842 124.798 119.914 0.070 0.000 2.293 9 V HA 0.322 4.433 4.120 -0.014 0.000 0.275 9 V C 0.434 176.642 176.094 0.191 0.000 1.021 9 V CA -0.332 62.064 62.300 0.160 0.000 0.815 9 V CB 0.994 32.909 31.823 0.153 0.000 1.025 9 V HN 0.911 nan 8.190 nan 0.000 0.448 10 T N 1.095 115.788 114.554 0.231 0.000 2.913 10 T HA 0.515 4.856 4.350 -0.014 0.000 0.297 10 T C 1.172 176.004 174.700 0.221 0.000 1.029 10 T CA 0.490 62.721 62.100 0.219 0.000 1.104 10 T CB 1.369 70.420 68.868 0.305 0.000 0.964 10 T HN 1.755 nan 8.240 nan 0.000 0.532 11 G N 1.471 110.361 108.800 0.151 0.000 2.179 11 G HA2 -0.181 3.770 3.960 -0.014 0.000 0.257 11 G HA3 -0.181 3.770 3.960 -0.014 0.000 0.257 11 G C 0.918 175.848 174.900 0.051 0.000 1.010 11 G CA 0.209 45.375 45.100 0.110 0.000 0.736 11 G HN 1.470 nan 8.290 nan 0.000 0.513 12 G N -0.514 108.326 108.800 0.068 0.000 2.848 12 G HA2 0.374 4.326 3.960 -0.014 0.000 0.208 12 G HA3 0.374 4.326 3.960 -0.014 0.000 0.208 12 G C 1.481 176.312 174.900 -0.116 0.000 1.152 12 G CA 1.541 46.618 45.100 -0.039 0.000 0.789 12 G HN 1.482 nan 8.290 nan 0.000 0.531 13 A N 0.061 122.831 122.820 -0.082 0.000 2.238 13 A HA 0.561 4.873 4.320 -0.014 0.000 0.210 13 A C 1.603 179.058 177.584 -0.215 0.000 1.179 13 A CA 0.704 52.624 52.037 -0.195 0.000 0.827 13 A CB -0.054 18.840 19.000 -0.176 0.000 0.856 13 A HN 0.446 nan 8.150 nan 0.000 0.488 14 G N -2.200 106.512 108.800 -0.146 0.000 2.563 14 G HA2 0.280 4.232 3.960 -0.014 0.000 0.283 14 G HA3 0.280 4.232 3.960 -0.014 0.000 0.283 14 G C 0.664 175.519 174.900 -0.074 0.000 1.309 14 G CA 0.068 45.114 45.100 -0.091 0.000 1.022 14 G HN 0.184 nan 8.290 nan 0.000 0.501 15 Y N -0.087 120.134 120.300 -0.132 0.000 2.060 15 Y HA -0.130 4.412 4.550 -0.014 0.000 0.276 15 Y C 2.633 178.468 175.900 -0.109 0.000 1.127 15 Y CA 1.835 59.881 58.100 -0.090 0.000 1.104 15 Y CB -0.527 37.897 38.460 -0.061 0.000 0.983 15 Y HN 0.271 nan 8.280 nan 0.000 0.483 16 I N 0.002 120.325 120.570 -0.411 0.000 2.353 16 I HA -0.152 4.009 4.170 -0.014 0.000 0.248 16 I C 2.673 178.213 176.117 -0.962 0.000 1.119 16 I CA 1.190 62.081 61.300 -0.682 0.000 1.417 16 I CB -1.036 36.663 38.000 -0.501 0.000 1.078 16 I HN 0.356 nan 8.210 nan 0.000 0.421 17 G N 0.978 109.036 108.800 -1.237 0.000 2.446 17 G HA2 -0.305 3.646 3.960 -0.014 0.000 0.217 17 G HA3 -0.305 3.646 3.960 -0.014 0.000 0.217 17 G C 1.838 176.385 174.900 -0.588 0.000 1.168 17 G CA 1.241 45.555 45.100 -1.310 0.000 0.771 17 G HN 0.505 nan 8.290 nan 0.000 0.551 18 S N 0.397 115.853 115.700 -0.407 0.000 2.368 18 S HA -0.177 4.285 4.470 -0.014 0.000 0.225 18 S C 2.055 176.440 174.600 -0.358 0.000 1.030 18 S CA 1.754 59.750 58.200 -0.340 0.000 0.999 18 S CB -0.735 62.255 63.200 -0.349 0.000 0.844 18 S HN 0.533 nan 8.310 nan 0.000 0.459 19 H N 1.444 120.330 119.070 -0.306 0.000 2.387 19 H HA 0.044 4.592 4.556 -0.014 0.000 0.299 19 H C 2.425 177.642 175.328 -0.184 0.000 1.090 19 H CA 1.977 57.894 56.048 -0.219 0.000 1.332 19 H CB -0.651 28.960 29.762 -0.251 0.000 1.386 19 H HN 0.437 nan 8.280 nan 0.000 0.516 20 T N -0.047 114.399 114.554 -0.180 0.000 2.857 20 T HA -0.080 4.261 4.350 -0.014 0.000 0.266 20 T C 2.353 177.005 174.700 -0.080 0.000 1.048 20 T CA 0.937 62.955 62.100 -0.138 0.000 1.139 20 T CB -0.406 68.344 68.868 -0.196 0.000 0.874 20 T HN 0.479 nan 8.240 nan 0.000 0.455 21 A N 1.164 123.912 122.820 -0.120 0.000 1.908 21 A HA -0.073 4.239 4.320 -0.014 0.000 0.218 21 A C 2.568 180.118 177.584 -0.057 0.000 1.181 21 A CA 1.386 53.376 52.037 -0.078 0.000 0.627 21 A CB -1.109 17.827 19.000 -0.107 0.000 0.818 21 A HN 0.343 nan 8.150 nan 0.000 0.445 22 V N 0.378 120.236 119.914 -0.094 0.000 2.255 22 V HA -0.242 3.870 4.120 -0.014 0.000 0.247 22 V C 2.605 178.725 176.094 0.043 0.000 1.051 22 V CA 2.250 64.505 62.300 -0.075 0.000 1.018 22 V CB -0.715 30.999 31.823 -0.182 0.000 0.641 22 V HN 0.550 nan 8.190 nan 0.000 0.445 23 E N -0.054 120.205 120.200 0.097 0.000 2.110 23 E HA -0.159 4.182 4.350 -0.014 0.000 0.193 23 E C 2.214 178.994 176.600 0.300 0.000 0.988 23 E CA 1.053 57.598 56.400 0.242 0.000 0.804 23 E CB -0.379 29.442 29.700 0.201 0.000 0.745 23 E HN 0.523 nan 8.360 nan 0.000 0.458 24 L N 0.400 121.696 121.223 0.122 0.000 1.989 24 L HA -0.201 4.130 4.340 -0.014 0.000 0.211 24 L C 2.661 179.682 176.870 0.252 0.000 1.071 24 L CA 1.053 55.957 54.840 0.107 0.000 0.749 24 L CB -0.546 41.479 42.059 -0.057 0.000 0.890 24 L HN 0.097 nan 8.230 nan 0.000 0.431 25 L N -0.483 120.826 121.223 0.143 0.000 2.046 25 L HA -0.213 4.118 4.340 -0.014 0.000 0.208 25 L C 2.830 179.766 176.870 0.109 0.000 1.077 25 L CA 1.219 56.128 54.840 0.114 0.000 0.747 25 L CB -0.715 41.369 42.059 0.041 0.000 0.896 25 L HN 0.264 nan 8.230 nan 0.000 0.432 26 A N -1.337 121.539 122.820 0.094 0.000 2.019 26 A HA -0.198 4.114 4.320 -0.014 0.000 0.219 26 A C 1.857 179.397 177.584 -0.074 0.000 1.164 26 A CA 1.272 53.308 52.037 -0.001 0.000 0.644 26 A CB -0.644 18.337 19.000 -0.033 0.000 0.805 26 A HN 0.483 nan 8.150 nan 0.000 0.449 27 H N -1.556 117.604 119.070 0.149 0.000 2.529 27 H HA 0.266 4.814 4.556 -0.014 0.000 0.277 27 H C 1.490 176.889 175.328 0.117 0.000 1.004 27 H CA 0.576 56.724 56.048 0.167 0.000 1.167 27 H CB 0.198 30.119 29.762 0.264 0.000 1.445 27 H HN 0.636 nan 8.280 nan 0.000 0.554 28 G N 0.656 109.557 108.800 0.169 0.000 2.141 28 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.231 28 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.231 28 G C -0.318 174.587 174.900 0.008 0.000 0.984 28 G CA -0.343 44.784 45.100 0.046 0.000 0.660 28 G HN 0.352 nan 8.290 nan 0.000 0.525 29 Y N 1.230 121.572 120.300 0.070 0.000 2.304 29 Y HA 0.484 5.026 4.550 -0.014 0.000 0.327 29 Y C 0.818 176.738 175.900 0.034 0.000 1.209 29 Y CA -0.537 57.594 58.100 0.051 0.000 1.299 29 Y CB 0.713 39.207 38.460 0.057 0.000 1.249 29 Y HN 0.038 nan 8.280 nan 0.000 0.519 30 D N 1.219 121.726 120.400 0.178 0.000 2.313 30 D HA 0.415 5.047 4.640 -0.014 0.000 0.247 30 D C -0.920 175.435 176.300 0.091 0.000 1.094 30 D CA -0.006 54.058 54.000 0.106 0.000 0.925 30 D CB 1.635 42.478 40.800 0.072 0.000 1.188 30 D HN 0.139 nan 8.370 nan 0.000 0.430 31 V N 1.482 121.417 119.914 0.035 0.000 2.760 31 V HA 0.375 4.487 4.120 -0.014 0.000 0.309 31 V C -0.362 175.696 176.094 -0.060 0.000 1.077 31 V CA -0.818 61.482 62.300 0.000 0.000 0.910 31 V CB 2.324 34.153 31.823 0.011 0.000 1.008 31 V HN 0.248 nan 8.190 nan 0.000 0.424 32 V N 5.829 125.684 119.914 -0.099 0.000 2.444 32 V HA 0.542 4.653 4.120 -0.014 0.000 0.294 32 V C -0.370 175.704 176.094 -0.033 0.000 1.022 32 V CA -0.384 61.818 62.300 -0.163 0.000 0.850 32 V CB 1.760 33.356 31.823 -0.379 0.000 0.992 32 V HN 0.691 nan 8.190 nan 0.000 0.426 33 I N 3.945 124.548 120.570 0.055 0.000 2.377 33 I HA 0.751 4.913 4.170 -0.014 0.000 0.293 33 I C 0.320 176.518 176.117 0.136 0.000 0.987 33 I CA -0.376 61.007 61.300 0.138 0.000 1.185 33 I CB 1.816 39.953 38.000 0.228 0.000 1.341 33 I HN 0.693 nan 8.210 nan 0.000 0.455 34 A N 5.471 128.354 122.820 0.105 0.000 2.319 34 A HA 0.668 4.980 4.320 -0.014 0.000 0.310 34 A C -1.171 176.467 177.584 0.091 0.000 1.152 34 A CA -0.389 51.669 52.037 0.034 0.000 0.783 34 A CB 0.955 19.981 19.000 0.044 0.000 1.184 34 A HN 0.680 nan 8.150 nan 0.000 0.474 35 D N 1.776 122.221 120.400 0.076 0.000 2.977 35 D HA 0.123 4.755 4.640 -0.014 0.000 0.220 35 D C -0.269 176.101 176.300 0.118 0.000 1.267 35 D CA -0.300 53.793 54.000 0.155 0.000 0.884 35 D CB 1.464 42.428 40.800 0.273 0.000 1.667 35 D HN 0.481 nan 8.370 nan 0.000 0.536 36 N N 4.096 122.847 118.700 0.085 0.000 2.398 36 N HA 0.004 4.736 4.740 -0.014 0.000 0.188 36 N C 1.086 176.648 175.510 0.087 0.000 1.122 36 N CA 0.111 53.203 53.050 0.069 0.000 0.866 36 N CB -0.330 38.185 38.487 0.046 0.000 0.970 36 N HN 0.641 nan 8.380 nan 0.000 0.462 37 L N -1.121 120.163 121.223 0.103 0.000 4.040 37 L HA -0.209 4.123 4.340 -0.014 0.000 0.410 37 L C 1.061 177.960 176.870 0.049 0.000 1.187 37 L CA 0.272 55.159 54.840 0.078 0.000 0.956 37 L CB -1.983 40.136 42.059 0.099 0.000 2.022 37 L HN 0.120 nan 8.230 nan 0.000 0.897 38 V N -0.146 119.793 119.914 0.042 0.000 2.626 38 V HA -0.104 4.007 4.120 -0.014 0.000 0.252 38 V C 1.486 177.598 176.094 0.030 0.000 1.067 38 V CA 2.733 65.052 62.300 0.031 0.000 1.081 38 V CB -0.022 31.812 31.823 0.019 0.000 0.686 38 V HN 0.644 nan 8.190 nan 0.000 0.468 39 N N -0.074 118.644 118.700 0.029 0.000 2.387 39 N HA 0.202 4.934 4.740 -0.014 0.000 0.259 39 N C -0.614 174.912 175.510 0.028 0.000 1.369 39 N CA 0.546 53.616 53.050 0.033 0.000 0.867 39 N CB 0.835 39.343 38.487 0.035 0.000 1.341 39 N HN 0.619 nan 8.380 nan 0.000 0.495 40 S N -1.633 114.073 115.700 0.011 0.000 2.643 40 S HA 0.571 5.033 4.470 -0.014 0.000 0.270 40 S C -1.443 173.128 174.600 -0.049 0.000 1.166 40 S CA -0.993 57.187 58.200 -0.034 0.000 0.815 40 S CB 1.955 65.100 63.200 -0.091 0.000 1.139 40 S HN 0.022 nan 8.310 nan 0.000 0.472 41 K N -0.038 120.280 120.400 -0.135 0.000 2.318 41 K HA 0.492 4.804 4.320 -0.014 0.000 0.249 41 K C 0.402 176.860 176.600 -0.236 0.000 0.942 41 K CA -1.067 55.151 56.287 -0.115 0.000 0.808 41 K CB 1.724 34.210 32.500 -0.023 0.000 1.189 41 K HN 0.553 nan 8.250 nan 0.000 0.428 42 R N 1.928 122.323 120.500 -0.176 0.000 2.139 42 R HA -0.222 4.110 4.340 -0.014 0.000 0.243 42 R C 1.670 177.788 176.300 -0.303 0.000 1.145 42 R CA 1.913 57.847 56.100 -0.277 0.000 0.976 42 R CB -0.375 29.843 30.300 -0.137 0.000 0.866 42 R HN 0.743 nan 8.270 nan 0.000 0.449 43 E N 0.060 120.149 120.200 -0.184 0.000 2.160 43 E HA -0.132 4.210 4.350 -0.014 0.000 0.195 43 E C 1.669 178.144 176.600 -0.210 0.000 0.991 43 E CA 1.673 58.012 56.400 -0.101 0.000 0.810 43 E CB -0.521 29.235 29.700 0.092 0.000 0.742 43 E HN 0.401 nan 8.360 nan 0.000 0.466 44 A N 0.761 123.241 122.820 -0.568 0.000 1.948 44 A HA -0.189 4.122 4.320 -0.014 0.000 0.220 44 A C 2.105 179.426 177.584 -0.437 0.000 1.177 44 A CA 1.671 53.224 52.037 -0.808 0.000 0.636 44 A CB -0.623 17.712 19.000 -1.107 0.000 0.815 44 A HN 0.354 nan 8.150 nan 0.000 0.449 45 I N -0.083 120.219 120.570 -0.447 0.000 2.252 45 I HA -0.219 3.942 4.170 -0.014 0.000 0.245 45 I C 2.939 178.909 176.117 -0.245 0.000 1.102 45 I CA 1.339 62.401 61.300 -0.396 0.000 1.385 45 I CB -1.797 35.833 38.000 -0.618 0.000 1.064 45 I HN 0.356 nan 8.210 nan 0.000 0.414 46 A N 1.082 123.785 122.820 -0.196 0.000 1.908 46 A HA -0.209 4.103 4.320 -0.014 0.000 0.218 46 A C 2.383 179.925 177.584 -0.069 0.000 1.181 46 A CA 1.347 53.321 52.037 -0.105 0.000 0.627 46 A CB -0.456 18.504 19.000 -0.066 0.000 0.818 46 A HN 0.258 nan 8.150 nan 0.000 0.445 47 R N -0.345 120.126 120.500 -0.048 0.000 2.096 47 R HA -0.049 4.282 4.340 -0.014 0.000 0.235 47 R C 1.988 178.238 176.300 -0.083 0.000 1.127 47 R CA 1.366 57.463 56.100 -0.006 0.000 0.968 47 R CB -0.884 29.494 30.300 0.130 0.000 0.861 47 R HN 0.673 nan 8.270 nan 0.000 0.440 48 I N 0.893 121.379 120.570 -0.140 0.000 2.179 48 I HA -0.254 3.908 4.170 -0.014 0.000 0.242 48 I C 2.065 178.109 176.117 -0.122 0.000 1.088 48 I CA 1.420 62.619 61.300 -0.167 0.000 1.357 48 I CB -0.293 37.598 38.000 -0.183 0.000 1.051 48 I HN 0.193 nan 8.210 nan 0.000 0.409 49 E N 0.692 120.834 120.200 -0.098 0.000 2.110 49 E HA -0.278 4.063 4.350 -0.014 0.000 0.193 49 E C 2.134 178.702 176.600 -0.054 0.000 0.988 49 E CA 1.215 57.575 56.400 -0.067 0.000 0.804 49 E CB -0.063 29.602 29.700 -0.059 0.000 0.745 49 E HN 0.348 nan 8.360 nan 0.000 0.458 50 K N 0.983 121.352 120.400 -0.052 0.000 2.002 50 K HA -0.151 4.161 4.320 -0.014 0.000 0.209 50 K C 2.069 178.645 176.600 -0.041 0.000 1.048 50 K CA 1.208 57.474 56.287 -0.034 0.000 0.930 50 K CB -0.093 32.396 32.500 -0.018 0.000 0.714 50 K HN 0.037 nan 8.250 nan 0.000 0.438 51 I N 0.938 121.462 120.570 -0.077 0.000 2.208 51 I HA -0.283 3.879 4.170 -0.014 0.000 0.245 51 I C 2.332 178.405 176.117 -0.074 0.000 1.097 51 I CA 1.946 63.181 61.300 -0.108 0.000 1.363 51 I CB -0.327 37.502 38.000 -0.284 0.000 1.051 51 I HN 0.463 nan 8.210 nan 0.000 0.413 52 T N -3.087 111.423 114.554 -0.074 0.000 3.037 52 T HA 0.270 4.612 4.350 -0.014 0.000 0.252 52 T C 1.648 176.333 174.700 -0.024 0.000 1.073 52 T CA 0.477 62.550 62.100 -0.045 0.000 1.091 52 T CB 0.529 69.369 68.868 -0.047 0.000 0.935 52 T HN 0.482 nan 8.240 nan 0.000 0.488 53 G N 1.147 109.932 108.800 -0.025 0.000 2.155 53 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.257 53 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.257 53 G C -0.051 174.842 174.900 -0.012 0.000 0.983 53 G CA 0.576 45.666 45.100 -0.015 0.000 0.676 53 G HN 0.713 nan 8.290 nan 0.000 0.528 54 K N -0.301 120.090 120.400 -0.015 0.000 2.295 54 K HA 0.733 5.045 4.320 -0.014 0.000 0.239 54 K C -0.286 176.306 176.600 -0.013 0.000 0.991 54 K CA -0.344 55.939 56.287 -0.007 0.000 0.845 54 K CB 1.614 34.115 32.500 0.002 0.000 1.197 54 K HN 0.014 nan 8.250 nan 0.000 0.441 55 T N 3.498 118.049 114.554 -0.004 0.000 2.977 55 T HA 0.312 4.653 4.350 -0.014 0.000 0.346 55 T C -2.441 172.260 174.700 0.001 0.000 1.140 55 T CA -1.460 60.636 62.100 -0.007 0.000 1.040 55 T CB 0.639 69.507 68.868 -0.000 0.000 1.046 55 T HN 0.402 nan 8.240 nan 0.000 0.494 56 P HA 0.372 nan 4.420 nan 0.000 0.269 56 P C -0.270 177.032 177.300 0.004 0.000 1.209 56 P CA -0.471 62.626 63.100 -0.005 0.000 0.776 56 P CB 0.609 32.300 31.700 -0.014 0.000 0.876 57 A N 2.772 125.579 122.820 -0.022 0.000 2.445 57 A HA 0.432 4.743 4.320 -0.014 0.000 0.242 57 A C -0.573 177.007 177.584 -0.007 0.000 1.075 57 A CA -0.029 51.986 52.037 -0.036 0.000 0.777 57 A CB -0.340 18.602 19.000 -0.098 0.000 1.013 57 A HN 0.577 nan 8.150 nan 0.000 0.493 58 F N 2.108 121.898 119.950 -0.266 0.000 2.569 58 F HA 0.543 5.062 4.527 -0.013 0.000 0.312 58 F C -0.801 174.759 175.800 -0.400 0.000 1.109 58 F CA -0.559 57.308 58.000 -0.222 0.000 0.919 58 F CB 1.701 40.618 39.000 -0.139 0.000 1.211 58 F HN 0.622 nan 8.300 nan 0.000 0.446 59 H N 4.384 122.906 119.070 -0.913 0.000 2.727 59 H HA 0.153 4.702 4.556 -0.013 0.000 0.330 59 H C -0.968 173.721 175.328 -1.064 0.000 0.986 59 H CA -0.604 54.998 56.048 -0.743 0.000 1.251 59 H CB 2.034 31.613 29.762 -0.305 0.000 1.493 59 H HN 0.723 nan 8.280 nan 0.000 0.515 60 E N 3.168 122.908 120.200 -0.766 0.000 1.802 60 E HA 0.089 4.430 4.350 -0.014 0.000 0.265 60 E C -0.519 175.993 176.600 -0.146 0.000 1.168 60 E CA -0.247 55.910 56.400 -0.405 0.000 1.033 60 E CB 0.165 29.810 29.700 -0.092 0.000 1.095 60 E HN 0.609 nan 8.360 nan 0.000 0.436 61 T N 1.181 115.669 114.554 -0.109 0.000 2.912 61 T HA 0.141 4.483 4.350 -0.014 0.000 0.299 61 T C -0.711 173.993 174.700 0.008 0.000 1.052 61 T CA -1.130 60.952 62.100 -0.031 0.000 0.996 61 T CB 1.653 70.506 68.868 -0.025 0.000 1.070 61 T HN 0.150 nan 8.240 nan 0.000 0.465 62 D N 2.923 123.336 120.400 0.021 0.000 2.338 62 D HA 0.101 4.733 4.640 -0.014 0.000 0.255 62 D C 1.654 177.984 176.300 0.049 0.000 1.237 62 D CA -0.349 53.674 54.000 0.037 0.000 0.883 62 D CB 1.284 42.102 40.800 0.030 0.000 1.087 62 D HN 0.559 nan 8.370 nan 0.000 0.485 63 V N 2.327 122.287 119.914 0.077 0.000 3.305 63 V HA -0.092 4.020 4.120 -0.014 0.000 0.269 63 V C 1.634 177.777 176.094 0.083 0.000 1.157 63 V CA 1.605 63.964 62.300 0.098 0.000 1.157 63 V CB -0.725 31.194 31.823 0.160 0.000 0.772 63 V HN 0.516 nan 8.190 nan 0.000 0.498 64 S N -0.474 115.267 115.700 0.067 0.000 2.522 64 S HA -0.055 4.407 4.470 -0.014 0.000 0.227 64 S C 1.012 175.628 174.600 0.027 0.000 0.986 64 S CA 0.639 58.865 58.200 0.045 0.000 0.929 64 S CB -0.591 62.635 63.200 0.043 0.000 0.769 64 S HN 0.679 nan 8.310 nan 0.000 0.529 65 D N 2.970 123.386 120.400 0.028 0.000 2.402 65 D HA 0.056 4.688 4.640 -0.014 0.000 0.235 65 D C 1.370 177.679 176.300 0.015 0.000 1.226 65 D CA -0.138 53.873 54.000 0.018 0.000 0.918 65 D CB 0.719 41.530 40.800 0.018 0.000 1.043 65 D HN 0.495 nan 8.370 nan 0.000 0.506 66 E N 4.040 124.242 120.200 0.004 0.000 2.153 66 E HA -0.219 4.123 4.350 -0.014 0.000 0.194 66 E C 1.397 177.994 176.600 -0.005 0.000 0.988 66 E CA 0.647 57.043 56.400 -0.006 0.000 0.811 66 E CB -0.069 29.617 29.700 -0.024 0.000 0.746 66 E HN 0.449 nan 8.360 nan 0.000 0.466 67 R N 0.735 121.234 120.500 -0.002 0.000 2.075 67 R HA 0.036 4.367 4.340 -0.014 0.000 0.232 67 R C 2.579 178.883 176.300 0.006 0.000 1.126 67 R CA 1.440 57.539 56.100 -0.001 0.000 0.963 67 R CB -0.377 29.922 30.300 -0.002 0.000 0.858 67 R HN 0.291 nan 8.270 nan 0.000 0.435 68 A N 1.048 123.873 122.820 0.008 0.000 1.902 68 A HA -0.147 4.164 4.320 -0.014 0.000 0.217 68 A C 2.106 179.696 177.584 0.010 0.000 1.181 68 A CA 1.024 53.064 52.037 0.005 0.000 0.623 68 A CB -0.560 18.443 19.000 0.006 0.000 0.818 68 A HN 0.282 nan 8.150 nan 0.000 0.443 69 L N -0.771 120.473 121.223 0.035 0.000 2.056 69 L HA -0.175 4.157 4.340 -0.014 0.000 0.207 69 L C 2.968 179.933 176.870 0.159 0.000 1.078 69 L CA 1.371 56.266 54.840 0.093 0.000 0.749 69 L CB -0.527 41.595 42.059 0.104 0.000 0.901 69 L HN 0.449 nan 8.230 nan 0.000 0.433 70 A N -0.115 122.752 122.820 0.078 0.000 1.948 70 A HA -0.262 4.050 4.320 -0.014 0.000 0.220 70 A C 2.247 179.893 177.584 0.104 0.000 1.177 70 A CA 1.659 53.738 52.037 0.070 0.000 0.636 70 A CB -0.560 18.438 19.000 -0.004 0.000 0.815 70 A HN 0.423 nan 8.150 nan 0.000 0.449 71 R N -0.696 119.832 120.500 0.046 0.000 2.148 71 R HA -0.021 4.311 4.340 -0.014 0.000 0.227 71 R C 1.900 178.183 176.300 -0.027 0.000 1.103 71 R CA 1.338 57.443 56.100 0.009 0.000 0.983 71 R CB -0.403 29.889 30.300 -0.014 0.000 0.874 71 R HN 0.620 nan 8.270 nan 0.000 0.451 72 I N -0.301 120.238 120.570 -0.050 0.000 2.202 72 I HA -0.250 3.912 4.170 -0.014 0.000 0.242 72 I C 1.743 177.861 176.117 0.003 0.000 1.091 72 I CA 1.326 62.526 61.300 -0.166 0.000 1.368 72 I CB -0.320 37.522 38.000 -0.263 0.000 1.058 72 I HN 0.031 nan 8.210 nan 0.000 0.410 73 F N 1.514 121.456 119.950 -0.014 0.000 2.161 73 F HA -0.246 4.275 4.527 -0.011 0.000 0.300 73 F C 2.236 178.038 175.800 0.002 0.000 1.089 73 F CA 1.516 59.527 58.000 0.019 0.000 1.282 73 F CB -0.587 38.417 39.000 0.007 0.000 1.010 73 F HN 0.117 nan 8.300 nan 0.000 0.485 74 D N -0.125 120.363 120.400 0.146 0.000 2.149 74 D HA -0.165 4.466 4.640 -0.014 0.000 0.198 74 D C 2.191 178.479 176.300 -0.021 0.000 0.990 74 D CA 1.497 55.528 54.000 0.052 0.000 0.839 74 D CB -0.367 40.446 40.800 0.022 0.000 0.948 74 D HN 0.294 nan 8.370 nan 0.000 0.460 75 A N -0.354 122.409 122.820 -0.094 0.000 2.195 75 A HA 0.020 4.331 4.320 -0.014 0.000 0.210 75 A C 0.417 177.701 177.584 -0.499 0.000 1.165 75 A CA 0.424 52.283 52.037 -0.297 0.000 0.806 75 A CB 0.129 18.907 19.000 -0.370 0.000 0.847 75 A HN 0.188 nan 8.150 nan 0.000 0.482 76 H N -0.871 118.185 119.070 -0.023 0.000 2.894 76 H HA 0.273 4.821 4.556 -0.014 0.000 0.367 76 H C -2.806 172.493 175.328 -0.047 0.000 1.144 76 H CA -1.730 54.295 56.048 -0.038 0.000 1.180 76 H CB 1.734 31.453 29.762 -0.071 0.000 1.758 76 H HN 0.007 nan 8.280 nan 0.000 0.541 77 P HA 0.078 nan 4.420 nan 0.000 0.225 77 P C 0.078 177.400 177.300 0.037 0.000 1.768 77 P CA -0.296 62.839 63.100 0.059 0.000 0.943 77 P CB -0.444 31.287 31.700 0.052 0.000 1.936 78 I N 2.223 122.786 120.570 -0.011 0.000 2.752 78 I HA -0.049 4.112 4.170 -0.014 0.000 0.289 78 I C 1.863 177.995 176.117 0.024 0.000 1.197 78 I CA 0.914 62.174 61.300 -0.067 0.000 1.432 78 I CB 0.000 37.800 38.000 -0.334 0.000 1.359 78 I HN 0.205 nan 8.210 nan 0.000 0.571 79 T N 1.919 116.492 114.554 0.031 0.000 2.969 79 T HA 0.578 4.919 4.350 -0.014 0.000 0.250 79 T C 0.470 175.195 174.700 0.042 0.000 1.021 79 T CA 0.308 62.433 62.100 0.043 0.000 1.003 79 T CB 0.618 69.519 68.868 0.055 0.000 1.040 79 T HN 0.734 nan 8.240 nan 0.000 0.492 80 A N 0.241 123.091 122.820 0.050 0.000 2.610 80 A HA 0.889 5.200 4.320 -0.014 0.000 0.291 80 A C -1.486 176.138 177.584 0.066 0.000 1.086 80 A CA -0.640 51.431 52.037 0.057 0.000 0.677 80 A CB 0.983 20.017 19.000 0.055 0.000 1.278 80 A HN 0.905 nan 8.150 nan 0.000 0.414 81 A N 0.308 123.188 122.820 0.101 0.000 2.401 81 A HA 0.831 5.143 4.320 -0.014 0.000 0.310 81 A C -1.031 176.613 177.584 0.100 0.000 1.075 81 A CA -0.421 51.685 52.037 0.114 0.000 0.746 81 A CB 0.853 19.966 19.000 0.188 0.000 1.277 81 A HN 0.846 nan 8.150 nan 0.000 0.425 82 I N 1.655 122.269 120.570 0.074 0.000 2.410 82 I HA 0.235 4.396 4.170 -0.014 0.000 0.286 82 I C -0.765 175.330 176.117 -0.036 0.000 1.009 82 I CA -0.452 60.831 61.300 -0.028 0.000 1.111 82 I CB 1.783 39.722 38.000 -0.101 0.000 1.262 82 I HN 0.825 nan 8.210 nan 0.000 0.443 83 H N 6.293 125.274 119.070 -0.148 0.000 2.746 83 H HA 0.356 4.905 4.556 -0.013 0.000 0.269 83 H C -0.327 174.916 175.328 -0.142 0.000 1.248 83 H CA -0.424 55.613 56.048 -0.019 0.000 1.258 83 H CB 0.356 30.219 29.762 0.168 0.000 1.441 83 H HN 0.438 nan 8.280 nan 0.000 0.508 84 F N 2.288 122.148 119.950 -0.151 0.000 2.754 84 F HA 0.303 4.822 4.527 -0.014 0.000 0.297 84 F C 1.585 177.233 175.800 -0.254 0.000 1.122 84 F CA 0.339 58.239 58.000 -0.167 0.000 1.400 84 F CB 0.050 39.009 39.000 -0.069 0.000 1.117 84 F HN 0.539 nan 8.300 nan 0.000 0.587 85 A N 1.335 123.995 122.820 -0.267 0.000 2.484 85 A HA 0.597 4.909 4.320 -0.014 0.000 0.268 85 A C 0.264 177.760 177.584 -0.147 0.000 1.114 85 A CA 0.606 52.550 52.037 -0.155 0.000 0.780 85 A CB -0.726 18.232 19.000 -0.070 0.000 1.061 85 A HN 0.328 nan 8.150 nan 0.000 0.505 86 A N 2.583 125.392 122.820 -0.018 0.000 2.567 86 A HA 0.600 4.912 4.320 -0.014 0.000 0.291 86 A C -1.014 176.575 177.584 0.007 0.000 1.048 86 A CA -0.671 51.380 52.037 0.022 0.000 0.661 86 A CB 0.430 19.490 19.000 0.101 0.000 1.288 86 A HN 0.787 nan 8.150 nan 0.000 0.424 87 L N 0.820 121.993 121.223 -0.084 0.000 2.334 87 L HA 0.564 4.896 4.340 -0.014 0.000 0.277 87 L C 1.033 177.980 176.870 0.128 0.000 1.075 87 L CA -0.201 54.534 54.840 -0.175 0.000 0.804 87 L CB 1.539 43.132 42.059 -0.776 0.000 1.174 87 L HN 0.986 nan 8.230 nan 0.000 0.438 88 K N 0.900 121.387 120.400 0.144 0.000 2.562 88 K HA 0.395 4.706 4.320 -0.014 0.000 0.201 88 K C -0.087 176.361 176.600 -0.255 0.000 1.131 88 K CA -0.360 55.858 56.287 -0.116 0.000 1.059 88 K CB 0.946 33.391 32.500 -0.091 0.000 0.913 88 K HN 0.436 nan 8.250 nan 0.000 0.563 89 A N 1.469 124.328 122.820 0.064 0.000 2.376 89 A HA 0.303 4.614 4.320 -0.014 0.000 0.298 89 A C 1.204 178.667 177.584 -0.202 0.000 1.271 89 A CA -0.595 51.417 52.037 -0.042 0.000 0.926 89 A CB 0.303 19.345 19.000 0.070 0.000 1.141 89 A HN 0.110 nan 8.150 nan 0.000 0.539 90 V N 3.927 123.691 119.914 -0.249 0.000 2.287 90 V HA -0.250 3.861 4.120 -0.014 0.000 0.248 90 V C 2.788 178.765 176.094 -0.195 0.000 1.053 90 V CA 2.768 64.938 62.300 -0.218 0.000 1.027 90 V CB -1.164 30.582 31.823 -0.129 0.000 0.646 90 V HN 0.974 nan 8.190 nan 0.000 0.447 91 G N -0.926 107.791 108.800 -0.139 0.000 2.446 91 G HA2 -0.267 3.684 3.960 -0.014 0.000 0.217 91 G HA3 -0.267 3.684 3.960 -0.014 0.000 0.217 91 G C 1.486 176.300 174.900 -0.143 0.000 1.168 91 G CA 0.956 45.985 45.100 -0.117 0.000 0.771 91 G HN 0.564 nan 8.290 nan 0.000 0.551 92 E N 0.453 120.562 120.200 -0.153 0.000 2.110 92 E HA -0.137 4.204 4.350 -0.014 0.000 0.193 92 E C 2.910 179.291 176.600 -0.366 0.000 0.988 92 E CA 1.168 57.484 56.400 -0.140 0.000 0.804 92 E CB -0.096 29.615 29.700 0.019 0.000 0.745 92 E HN 0.583 nan 8.360 nan 0.000 0.458 93 S N 0.309 115.545 115.700 -0.773 0.000 2.382 93 S HA -0.122 4.339 4.470 -0.014 0.000 0.228 93 S C 2.156 176.517 174.600 -0.399 0.000 1.027 93 S CA 1.106 58.675 58.200 -1.052 0.000 0.991 93 S CB -0.378 62.198 63.200 -1.041 0.000 0.823 93 S HN 0.060 nan 8.310 nan 0.000 0.469 94 V N 2.368 122.136 119.914 -0.244 0.000 2.358 94 V HA -0.022 4.090 4.120 -0.014 0.000 0.246 94 V C 3.160 179.211 176.094 -0.072 0.000 1.047 94 V CA 1.616 63.847 62.300 -0.116 0.000 1.035 94 V CB -1.479 30.295 31.823 -0.082 0.000 0.658 94 V HN 0.681 nan 8.190 nan 0.000 0.452 95 A N -0.633 122.141 122.820 -0.076 0.000 2.014 95 A HA -0.061 4.251 4.320 -0.014 0.000 0.218 95 A C 1.540 179.126 177.584 0.003 0.000 1.163 95 A CA 1.115 53.136 52.037 -0.028 0.000 0.652 95 A CB -0.104 18.884 19.000 -0.020 0.000 0.808 95 A HN 0.559 nan 8.150 nan 0.000 0.449 96 K N -0.731 119.668 120.400 -0.002 0.000 3.253 96 K HA 0.175 4.486 4.320 -0.014 0.000 0.174 96 K C -2.357 174.322 176.600 0.132 0.000 1.071 96 K CA -1.233 55.103 56.287 0.082 0.000 0.836 96 K CB 1.487 34.072 32.500 0.143 0.000 0.922 96 K HN 0.202 nan 8.250 nan 0.000 0.565 97 P HA -0.150 nan 4.420 nan 0.000 0.217 97 P C 1.362 178.836 177.300 0.289 0.000 1.150 97 P CA 1.084 64.271 63.100 0.144 0.000 0.832 97 P CB 0.252 32.079 31.700 0.212 0.000 0.787 98 I N -0.117 120.603 120.570 0.250 0.000 2.226 98 I HA -0.237 3.924 4.170 -0.014 0.000 0.245 98 I C 2.394 178.639 176.117 0.213 0.000 1.100 98 I CA 1.649 63.091 61.300 0.238 0.000 1.374 98 I CB -0.679 37.407 38.000 0.143 0.000 1.057 98 I HN -0.071 nan 8.210 nan 0.000 0.413 99 E N 0.230 120.544 120.200 0.190 0.000 2.077 99 E HA -0.208 4.134 4.350 -0.014 0.000 0.193 99 E C 2.009 178.662 176.600 0.089 0.000 0.989 99 E CA 1.402 57.885 56.400 0.138 0.000 0.800 99 E CB -0.390 29.396 29.700 0.143 0.000 0.746 99 E HN 0.429 nan 8.360 nan 0.000 0.452 100 Y N -0.600 119.708 120.300 0.014 0.000 2.114 100 Y HA -0.219 4.323 4.550 -0.015 0.000 0.284 100 Y C 2.074 177.940 175.900 -0.056 0.000 1.143 100 Y CA 1.516 59.588 58.100 -0.047 0.000 1.135 100 Y CB -0.755 37.623 38.460 -0.137 0.000 0.980 100 Y HN 0.162 nan 8.280 nan 0.000 0.499 101 Y N -0.947 119.461 120.300 0.179 0.000 2.128 101 Y HA -0.314 4.229 4.550 -0.011 0.000 0.284 101 Y C 2.712 178.642 175.900 0.050 0.000 1.154 101 Y CA 1.509 59.664 58.100 0.092 0.000 1.149 101 Y CB -0.279 38.222 38.460 0.068 0.000 0.976 101 Y HN -0.091 nan 8.280 nan 0.000 0.505 102 R N 0.871 121.490 120.500 0.199 0.000 2.070 102 R HA -0.179 4.153 4.340 -0.014 0.000 0.232 102 R C 2.103 178.442 176.300 0.065 0.000 1.138 102 R CA 1.789 57.954 56.100 0.109 0.000 0.936 102 R CB -0.953 29.397 30.300 0.084 0.000 0.839 102 R HN 0.345 nan 8.270 nan 0.000 0.429 103 N N -0.131 118.582 118.700 0.022 0.000 2.043 103 N HA -0.167 4.565 4.740 -0.014 0.000 0.193 103 N C 1.045 176.573 175.510 0.030 0.000 1.037 103 N CA 1.742 54.786 53.050 -0.010 0.000 0.851 103 N CB -0.159 38.266 38.487 -0.104 0.000 1.027 103 N HN 0.198 nan 8.380 nan 0.000 0.422 104 N N 0.781 119.497 118.700 0.027 0.000 2.216 104 N HA -0.007 4.725 4.740 -0.014 0.000 0.183 104 N C 1.872 177.453 175.510 0.118 0.000 1.017 104 N CA 0.522 53.623 53.050 0.084 0.000 0.861 104 N CB -0.294 38.236 38.487 0.072 0.000 0.986 104 N HN 0.325 nan 8.380 nan 0.000 0.428 105 L N 0.369 121.651 121.223 0.098 0.000 2.095 105 L HA -0.032 4.300 4.340 -0.014 0.000 0.204 105 L C 1.416 178.307 176.870 0.034 0.000 1.080 105 L CA 0.895 55.774 54.840 0.065 0.000 0.759 105 L CB -0.275 41.836 42.059 0.087 0.000 0.914 105 L HN -0.018 nan 8.230 nan 0.000 0.439 106 D N -0.060 120.368 120.400 0.047 0.000 2.144 106 D HA -0.142 4.490 4.640 -0.014 0.000 0.200 106 D C 2.416 178.736 176.300 0.032 0.000 0.978 106 D CA 1.627 55.642 54.000 0.026 0.000 0.833 106 D CB -0.079 40.739 40.800 0.030 0.000 0.961 106 D HN 0.287 nan 8.370 nan 0.000 0.470 107 S N 0.508 116.257 115.700 0.082 0.000 2.368 107 S HA -0.131 4.330 4.470 -0.014 0.000 0.225 107 S C 2.097 176.728 174.600 0.051 0.000 1.030 107 S CA 0.559 58.842 58.200 0.139 0.000 0.999 107 S CB -0.685 62.665 63.200 0.251 0.000 0.844 107 S HN 0.268 nan 8.310 nan 0.000 0.459 108 L N 0.737 121.967 121.223 0.011 0.000 2.027 108 L HA 0.045 4.376 4.340 -0.014 0.000 0.206 108 L C 2.540 179.278 176.870 -0.219 0.000 1.074 108 L CA 1.467 56.145 54.840 -0.270 0.000 0.745 108 L CB -0.458 41.497 42.059 -0.173 0.000 0.898 108 L HN 0.383 nan 8.230 nan 0.000 0.433 109 L N -0.802 120.343 121.223 -0.130 0.000 2.046 109 L HA -0.227 4.105 4.340 -0.014 0.000 0.208 109 L C 2.840 179.649 176.870 -0.103 0.000 1.077 109 L CA 1.404 56.169 54.840 -0.126 0.000 0.747 109 L CB -0.602 41.403 42.059 -0.090 0.000 0.896 109 L HN 0.310 nan 8.230 nan 0.000 0.432 110 S N 0.318 115.978 115.700 -0.068 0.000 2.356 110 S HA -0.219 4.242 4.470 -0.014 0.000 0.223 110 S C 2.010 176.575 174.600 -0.058 0.000 1.032 110 S CA 1.446 59.617 58.200 -0.048 0.000 1.005 110 S CB -0.296 62.898 63.200 -0.011 0.000 0.867 110 S HN 0.285 nan 8.310 nan 0.000 0.449 111 L N 1.651 122.834 121.223 -0.067 0.000 2.013 111 L HA -0.010 4.322 4.340 -0.014 0.000 0.212 111 L C 2.226 179.065 176.870 -0.052 0.000 1.073 111 L CA 1.870 56.682 54.840 -0.046 0.000 0.753 111 L CB -0.719 41.267 42.059 -0.122 0.000 0.890 111 L HN 0.438 nan 8.230 nan 0.000 0.432 112 L N -1.027 120.130 121.223 -0.110 0.000 2.141 112 L HA -0.175 4.157 4.340 -0.014 0.000 0.209 112 L C 2.767 179.605 176.870 -0.053 0.000 1.094 112 L CA 1.285 56.064 54.840 -0.102 0.000 0.763 112 L CB -0.577 41.311 42.059 -0.285 0.000 0.908 112 L HN 0.318 nan 8.230 nan 0.000 0.437 113 R N 0.176 120.624 120.500 -0.087 0.000 2.070 113 R HA -0.143 4.189 4.340 -0.014 0.000 0.233 113 R C 2.248 178.489 176.300 -0.098 0.000 1.137 113 R CA 1.666 57.720 56.100 -0.076 0.000 0.945 113 R CB -0.194 30.060 30.300 -0.078 0.000 0.845 113 R HN 0.132 nan 8.270 nan 0.000 0.430 114 V N 1.281 121.096 119.914 -0.164 0.000 2.343 114 V HA -0.294 3.818 4.120 -0.014 0.000 0.247 114 V C 2.460 178.262 176.094 -0.487 0.000 1.051 114 V CA 2.040 64.134 62.300 -0.344 0.000 1.036 114 V CB -0.430 31.130 31.823 -0.438 0.000 0.654 114 V HN 0.398 nan 8.190 nan 0.000 0.451 115 M N -0.770 118.633 119.600 -0.327 0.000 2.108 115 M HA -0.199 4.272 4.480 -0.014 0.000 0.261 115 M C 2.489 178.787 176.300 -0.004 0.000 1.066 115 M CA 1.791 57.008 55.300 -0.138 0.000 1.107 115 M CB -0.549 32.188 32.600 0.230 0.000 1.356 115 M HN 0.175 nan 8.290 nan 0.000 0.406 116 R N 0.890 121.481 120.500 0.151 0.000 2.081 116 R HA -0.159 4.173 4.340 -0.014 0.000 0.235 116 R C 1.693 177.998 176.300 0.009 0.000 1.131 116 R CA 1.785 57.980 56.100 0.159 0.000 0.960 116 R CB -0.316 30.098 30.300 0.189 0.000 0.856 116 R HN 0.499 nan 8.270 nan 0.000 0.436 117 E N -0.400 119.766 120.200 -0.057 0.000 2.110 117 E HA -0.153 4.189 4.350 -0.014 0.000 0.193 117 E C 1.627 178.176 176.600 -0.084 0.000 0.988 117 E CA 0.930 57.283 56.400 -0.077 0.000 0.804 117 E CB 0.105 29.741 29.700 -0.106 0.000 0.745 117 E HN 0.135 nan 8.360 nan 0.000 0.458 118 R N -0.609 119.813 120.500 -0.129 0.000 2.362 118 R HA 0.279 4.611 4.340 -0.014 0.000 0.227 118 R C 0.445 176.718 176.300 -0.045 0.000 0.905 118 R CA 0.415 56.467 56.100 -0.080 0.000 1.067 118 R CB 0.328 30.571 30.300 -0.094 0.000 1.078 118 R HN 0.112 nan 8.270 nan 0.000 0.516 119 A N 0.504 123.281 122.820 -0.072 0.000 2.791 119 A HA -0.153 4.158 4.320 -0.014 0.000 0.292 119 A C 0.021 177.522 177.584 -0.138 0.000 1.487 119 A CA 0.758 52.735 52.037 -0.101 0.000 0.760 119 A CB -2.099 16.860 19.000 -0.068 0.000 1.031 119 A HN 0.015 nan 8.150 nan 0.000 0.503 120 V N 0.004 119.830 119.914 -0.146 0.000 2.347 120 V HA 0.460 4.571 4.120 -0.014 0.000 0.280 120 V C 0.810 176.625 176.094 -0.466 0.000 1.021 120 V CA 0.114 62.327 62.300 -0.146 0.000 0.847 120 V CB 1.505 33.392 31.823 0.107 0.000 0.990 120 V HN 0.454 nan 8.190 nan 0.000 0.444 121 K N 4.569 124.602 120.400 -0.612 0.000 2.792 121 K HA 0.399 4.710 4.320 -0.014 0.000 0.207 121 K C -0.197 175.998 176.600 -0.675 0.000 1.103 121 K CA -0.342 55.165 56.287 -1.301 0.000 1.048 121 K CB 0.745 32.508 32.500 -1.229 0.000 0.777 121 K HN 0.516 nan 8.250 nan 0.000 0.468 122 R N 1.282 121.615 120.500 -0.277 0.000 2.476 122 R HA 0.507 4.838 4.340 -0.014 0.000 0.305 122 R C -1.140 175.220 176.300 0.100 0.000 0.965 122 R CA -0.575 55.510 56.100 -0.025 0.000 0.867 122 R CB 2.038 32.329 30.300 -0.015 0.000 1.176 122 R HN 0.092 nan 8.270 nan 0.000 0.447 123 I N 2.173 122.858 120.570 0.191 0.000 2.722 123 I HA 0.392 4.554 4.170 -0.014 0.000 0.295 123 I C -1.322 174.884 176.117 0.149 0.000 1.161 123 I CA -1.073 60.352 61.300 0.208 0.000 1.032 123 I CB 2.444 40.636 38.000 0.319 0.000 1.244 123 I HN 0.276 nan 8.210 nan 0.000 0.421 124 V N 7.401 127.383 119.914 0.113 0.000 2.448 124 V HA 0.415 4.527 4.120 -0.014 0.000 0.295 124 V C -0.746 175.403 176.094 0.091 0.000 1.025 124 V CA -0.524 61.817 62.300 0.069 0.000 0.859 124 V CB 1.513 33.348 31.823 0.020 0.000 0.988 124 V HN 0.532 nan 8.190 nan 0.000 0.431 125 F N 3.081 122.988 119.950 -0.072 0.000 2.469 125 F HA 0.526 5.046 4.527 -0.012 0.000 0.332 125 F C 0.653 176.346 175.800 -0.179 0.000 1.103 125 F CA -0.229 57.718 58.000 -0.088 0.000 0.979 125 F CB 1.893 40.858 39.000 -0.059 0.000 1.137 125 F HN 0.416 nan 8.300 nan 0.000 0.463 126 S N 4.468 119.426 115.700 -1.237 0.000 2.494 126 S HA 0.185 4.646 4.470 -0.014 0.000 0.312 126 S C 0.039 173.753 174.600 -1.478 0.000 1.121 126 S CA -0.303 57.194 58.200 -1.171 0.000 1.068 126 S CB 0.460 63.287 63.200 -0.622 0.000 1.141 126 S HN 0.668 nan 8.310 nan 0.000 0.527 127 S N 2.227 117.273 115.700 -1.090 0.000 2.677 127 S HA 0.788 5.249 4.470 -0.014 0.000 0.290 127 S C -0.102 174.154 174.600 -0.574 0.000 1.124 127 S CA -0.549 57.276 58.200 -0.625 0.000 1.017 127 S CB 1.417 64.469 63.200 -0.247 0.000 1.215 127 S HN 0.571 nan 8.310 nan 0.000 0.524 128 S N -0.974 114.511 115.700 -0.357 0.000 2.537 128 S HA 0.600 5.062 4.470 -0.014 0.000 0.270 128 S C 0.421 174.821 174.600 -0.333 0.000 1.142 128 S CA 0.007 58.048 58.200 -0.266 0.000 0.870 128 S CB 1.021 64.153 63.200 -0.113 0.000 1.112 128 S HN 1.054 nan 8.310 nan 0.000 0.466 129 A N 2.459 125.014 122.820 -0.442 0.000 2.139 129 A HA -0.017 4.294 4.320 -0.014 0.000 0.221 129 A C 2.040 179.481 177.584 -0.238 0.000 1.159 129 A CA 2.372 54.084 52.037 -0.541 0.000 0.662 129 A CB -1.315 16.927 19.000 -1.263 0.000 0.796 129 A HN 0.940 nan 8.150 nan 0.000 0.463 130 T N -0.223 114.229 114.554 -0.169 0.000 2.897 130 T HA -0.126 4.216 4.350 -0.014 0.000 0.271 130 T C 1.734 176.357 174.700 -0.129 0.000 1.084 130 T CA 1.892 63.946 62.100 -0.077 0.000 1.123 130 T CB -0.787 68.097 68.868 0.026 0.000 0.865 130 T HN 0.745 nan 8.240 nan 0.000 0.496 131 V N -1.527 118.219 119.914 -0.280 0.000 3.078 131 V HA -0.003 4.109 4.120 -0.014 0.000 0.265 131 V C 1.699 177.628 176.094 -0.276 0.000 1.122 131 V CA 1.127 63.237 62.300 -0.317 0.000 1.141 131 V CB -1.451 30.125 31.823 -0.412 0.000 0.735 131 V HN 0.633 nan 8.190 nan 0.000 0.498 132 Y N 1.845 122.127 120.300 -0.029 0.000 2.490 132 Y HA 0.471 5.013 4.550 -0.013 0.000 0.281 132 Y C 2.126 178.050 175.900 0.040 0.000 1.174 132 Y CA 0.262 58.380 58.100 0.031 0.000 1.295 132 Y CB -0.182 38.301 38.460 0.037 0.000 1.062 132 Y HN 0.499 nan 8.280 nan 0.000 0.522 133 G N 0.659 109.527 108.800 0.113 0.000 2.611 133 G HA2 -0.352 3.600 3.960 -0.014 0.000 0.301 133 G HA3 -0.352 3.600 3.960 -0.014 0.000 0.301 133 G C -0.339 174.616 174.900 0.092 0.000 1.233 133 G CA 0.044 45.191 45.100 0.078 0.000 0.993 133 G HN 0.030 nan 8.290 nan 0.000 0.553 134 V N 4.432 124.393 119.914 0.079 0.000 2.339 134 V HA 0.421 4.533 4.120 -0.014 0.000 0.261 134 V C -1.145 175.002 176.094 0.087 0.000 1.058 134 V CA -0.578 61.764 62.300 0.070 0.000 0.897 134 V CB 0.753 32.607 31.823 0.052 0.000 1.052 134 V HN 0.668 nan 8.190 nan 0.000 0.480 135 P HA 0.130 nan 4.420 nan 0.000 0.271 135 P C 0.710 178.062 177.300 0.087 0.000 1.218 135 P CA -0.296 62.888 63.100 0.141 0.000 0.780 135 P CB 1.030 32.803 31.700 0.121 0.000 0.901 136 E N 2.983 123.223 120.200 0.066 0.000 2.208 136 E HA -0.102 4.239 4.350 -0.014 0.000 0.193 136 E C 0.480 177.092 176.600 0.020 0.000 0.988 136 E CA 0.316 56.713 56.400 -0.005 0.000 0.828 136 E CB 0.160 29.794 29.700 -0.111 0.000 0.763 136 E HN 0.552 nan 8.360 nan 0.000 0.478 137 R N -1.151 119.402 120.500 0.089 0.000 2.741 137 R HA 0.473 4.804 4.340 -0.014 0.000 0.276 137 R C -1.505 174.793 176.300 -0.003 0.000 1.028 137 R CA -0.845 55.285 56.100 0.049 0.000 0.865 137 R CB 1.035 31.366 30.300 0.050 0.000 1.268 137 R HN -0.055 nan 8.270 nan 0.000 0.475 138 S N 0.838 116.401 115.700 -0.228 0.000 2.600 138 S HA 0.650 5.112 4.470 -0.014 0.000 0.300 138 S C -2.631 171.712 174.600 -0.428 0.000 1.087 138 S CA -1.313 56.519 58.200 -0.614 0.000 0.965 138 S CB 1.923 64.227 63.200 -1.495 0.000 1.089 138 S HN 0.584 nan 8.310 nan 0.000 0.496 139 P HA 0.302 nan 4.420 nan 0.000 0.271 139 P C -1.009 175.979 177.300 -0.519 0.000 1.216 139 P CA -0.186 62.628 63.100 -0.477 0.000 0.776 139 P CB 0.261 31.884 31.700 -0.128 0.000 0.881 140 I N 2.857 123.013 120.570 -0.690 0.000 2.371 140 I HA 0.122 4.283 4.170 -0.014 0.000 0.290 140 I C 0.890 176.403 176.117 -1.007 0.000 1.028 140 I CA -0.261 60.320 61.300 -1.198 0.000 1.345 140 I CB 0.530 37.919 38.000 -1.018 0.000 1.407 140 I HN 0.425 nan 8.210 nan 0.000 0.501 141 D N 3.272 122.931 120.400 -1.234 0.000 2.384 141 D HA 0.240 4.872 4.640 -0.014 0.000 0.250 141 D C 0.400 176.531 176.300 -0.282 0.000 1.029 141 D CA -0.637 53.063 54.000 -0.500 0.000 0.990 141 D CB 0.932 41.623 40.800 -0.181 0.000 1.175 141 D HN 0.353 nan 8.370 nan 0.000 0.532 142 E N -1.144 119.067 120.200 0.019 0.000 2.268 142 E HA -0.073 4.269 4.350 -0.014 0.000 0.195 142 E C 1.541 178.303 176.600 0.270 0.000 0.995 142 E CA 1.540 58.069 56.400 0.214 0.000 0.836 142 E CB -0.267 29.528 29.700 0.159 0.000 0.763 142 E HN 0.690 nan 8.360 nan 0.000 0.491 143 T N -2.049 112.648 114.554 0.239 0.000 3.129 143 T HA 0.091 4.433 4.350 -0.014 0.000 0.251 143 T C 0.538 175.446 174.700 0.346 0.000 1.117 143 T CA -0.318 61.930 62.100 0.247 0.000 1.034 143 T CB -0.467 68.509 68.868 0.180 0.000 0.968 143 T HN -0.057 nan 8.240 nan 0.000 0.526 144 F N 3.356 123.370 119.950 0.106 0.000 2.589 144 F HA 0.224 4.742 4.527 -0.014 0.000 0.352 144 F C -1.345 174.551 175.800 0.160 0.000 1.168 144 F CA -2.399 55.658 58.000 0.095 0.000 1.353 144 F CB 0.314 39.322 39.000 0.013 0.000 1.116 144 F HN 0.042 nan 8.300 nan 0.000 0.608 145 P HA 0.052 nan 4.420 nan 0.000 0.266 145 P C -0.970 176.441 177.300 0.184 0.000 1.195 145 P CA 0.224 63.403 63.100 0.133 0.000 0.768 145 P CB 0.642 32.369 31.700 0.045 0.000 0.838 146 L N 2.331 123.615 121.223 0.102 0.000 2.309 146 L HA 0.592 4.924 4.340 -0.014 0.000 0.282 146 L C 0.735 177.619 176.870 0.022 0.000 1.036 146 L CA -0.241 54.626 54.840 0.045 0.000 0.806 146 L CB 1.523 43.569 42.059 -0.021 0.000 1.220 146 L HN 0.577 nan 8.230 nan 0.000 0.429 147 S N 1.476 117.183 115.700 0.011 0.000 2.615 147 S HA 0.904 5.366 4.470 -0.014 0.000 0.268 147 S C -1.205 173.393 174.600 -0.004 0.000 1.146 147 S CA -0.648 57.557 58.200 0.007 0.000 0.818 147 S CB 2.013 65.228 63.200 0.026 0.000 1.111 147 S HN 0.856 nan 8.310 nan 0.000 0.465 148 A N 0.354 123.173 122.820 -0.001 0.000 2.539 148 A HA 0.837 5.149 4.320 -0.014 0.000 0.296 148 A C 0.378 177.969 177.584 0.013 0.000 1.073 148 A CA -0.232 51.802 52.037 -0.004 0.000 0.700 148 A CB 1.378 20.362 19.000 -0.028 0.000 1.296 148 A HN 1.688 nan 8.150 nan 0.000 0.405 149 T N -2.060 112.505 114.554 0.018 0.000 3.054 149 T HA 0.321 4.663 4.350 -0.014 0.000 0.255 149 T C 0.102 174.813 174.700 0.017 0.000 1.035 149 T CA 0.409 62.522 62.100 0.021 0.000 0.941 149 T CB -0.948 67.935 68.868 0.025 0.000 1.026 149 T HN 0.988 nan 8.240 nan 0.000 0.533 150 N N -0.820 117.889 118.700 0.016 0.000 2.708 150 N HA 0.476 5.207 4.740 -0.014 0.000 0.257 150 N C -2.968 172.532 175.510 -0.016 0.000 1.373 150 N CA -1.959 51.091 53.050 0.001 0.000 0.843 150 N CB 1.051 39.537 38.487 -0.002 0.000 1.503 150 N HN -0.328 nan 8.380 nan 0.000 0.504 151 P HA -0.157 nan 4.420 nan 0.000 0.216 151 P C 0.817 177.984 177.300 -0.221 0.000 1.150 151 P CA 1.053 64.045 63.100 -0.179 0.000 0.837 151 P CB -0.082 31.465 31.700 -0.255 0.000 0.786 152 Y N 0.619 120.786 120.300 -0.222 0.000 2.097 152 Y HA -0.218 4.324 4.550 -0.013 0.000 0.282 152 Y C 2.447 178.321 175.900 -0.043 0.000 1.152 152 Y CA 2.246 60.300 58.100 -0.078 0.000 1.136 152 Y CB -1.141 37.281 38.460 -0.063 0.000 0.975 152 Y HN -0.117 nan 8.280 nan 0.000 0.498 153 G N -0.014 108.683 108.800 -0.172 0.000 2.440 153 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.218 153 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.218 153 G C 1.414 176.199 174.900 -0.192 0.000 1.154 153 G CA 0.925 45.881 45.100 -0.240 0.000 0.767 153 G HN 0.404 nan 8.290 nan 0.000 0.552 154 Q N 0.503 120.243 119.800 -0.100 0.000 2.096 154 Q HA -0.150 4.182 4.340 -0.014 0.000 0.204 154 Q C 2.938 178.932 176.000 -0.011 0.000 0.982 154 Q CA 2.013 57.815 55.803 -0.003 0.000 0.850 154 Q CB -1.171 27.654 28.738 0.146 0.000 0.901 154 Q HN 0.702 nan 8.270 nan 0.000 0.422 155 T N -1.036 113.450 114.554 -0.113 0.000 2.833 155 T HA -0.092 4.250 4.350 -0.014 0.000 0.269 155 T C 1.658 176.315 174.700 -0.070 0.000 1.054 155 T CA 0.867 62.931 62.100 -0.060 0.000 1.135 155 T CB 0.092 68.908 68.868 -0.087 0.000 0.869 155 T HN 0.002 nan 8.240 nan 0.000 0.466 156 K N 1.294 121.588 120.400 -0.177 0.000 2.062 156 K HA 0.224 4.536 4.320 -0.014 0.000 0.205 156 K C 2.369 178.935 176.600 -0.058 0.000 1.051 156 K CA 0.706 56.943 56.287 -0.083 0.000 0.941 156 K CB -0.839 31.521 32.500 -0.233 0.000 0.719 156 K HN 0.407 nan 8.250 nan 0.000 0.440 157 L N 0.320 121.487 121.223 -0.094 0.000 2.046 157 L HA -0.122 4.210 4.340 -0.014 0.000 0.208 157 L C 2.604 179.429 176.870 -0.075 0.000 1.077 157 L CA 1.186 55.977 54.840 -0.081 0.000 0.747 157 L CB -0.373 41.648 42.059 -0.064 0.000 0.896 157 L HN 0.157 nan 8.230 nan 0.000 0.432 158 M N -0.824 118.745 119.600 -0.052 0.000 2.117 158 M HA -0.176 4.296 4.480 -0.014 0.000 0.262 158 M C 2.520 178.742 176.300 -0.131 0.000 1.065 158 M CA 1.777 57.042 55.300 -0.059 0.000 1.114 158 M CB -0.482 32.122 32.600 0.008 0.000 1.361 158 M HN 0.310 nan 8.290 nan 0.000 0.408 159 A N 0.450 123.168 122.820 -0.171 0.000 1.883 159 A HA -0.198 4.114 4.320 -0.014 0.000 0.217 159 A C 1.958 179.280 177.584 -0.437 0.000 1.186 159 A CA 1.822 53.628 52.037 -0.385 0.000 0.624 159 A CB -0.758 17.889 19.000 -0.589 0.000 0.822 159 A HN 0.523 nan 8.150 nan 0.000 0.444 160 E N -1.061 118.971 120.200 -0.280 0.000 2.085 160 E HA -0.284 4.057 4.350 -0.014 0.000 0.194 160 E C 2.272 178.765 176.600 -0.179 0.000 0.994 160 E CA 1.525 57.805 56.400 -0.201 0.000 0.801 160 E CB -0.151 29.493 29.700 -0.094 0.000 0.743 160 E HN 0.699 nan 8.360 nan 0.000 0.453 161 Q N 1.209 120.918 119.800 -0.152 0.000 2.020 161 Q HA -0.154 4.178 4.340 -0.014 0.000 0.202 161 Q C 1.989 177.892 176.000 -0.163 0.000 0.982 161 Q CA 1.450 57.174 55.803 -0.130 0.000 0.838 161 Q CB -0.343 28.334 28.738 -0.102 0.000 0.899 161 Q HN 0.301 nan 8.270 nan 0.000 0.423 162 I N -0.034 120.418 120.570 -0.197 0.000 2.194 162 I HA -0.326 3.836 4.170 -0.014 0.000 0.246 162 I C 2.129 178.079 176.117 -0.279 0.000 1.093 162 I CA 1.197 62.361 61.300 -0.228 0.000 1.355 162 I CB -0.333 37.521 38.000 -0.244 0.000 1.046 162 I HN 0.238 nan 8.210 nan 0.000 0.413 163 L N -0.140 120.896 121.223 -0.311 0.000 2.093 163 L HA -0.170 4.162 4.340 -0.014 0.000 0.208 163 L C 2.737 179.464 176.870 -0.238 0.000 1.085 163 L CA 1.211 55.859 54.840 -0.320 0.000 0.755 163 L CB -0.526 41.349 42.059 -0.307 0.000 0.904 163 L HN 0.148 nan 8.230 nan 0.000 0.435 164 R N -0.101 120.294 120.500 -0.175 0.000 2.081 164 R HA -0.147 4.185 4.340 -0.014 0.000 0.235 164 R C 1.878 178.098 176.300 -0.133 0.000 1.131 164 R CA 1.482 57.510 56.100 -0.121 0.000 0.960 164 R CB -0.317 29.930 30.300 -0.089 0.000 0.856 164 R HN 0.367 nan 8.270 nan 0.000 0.436 165 D N 0.099 120.405 120.400 -0.156 0.000 2.144 165 D HA -0.107 4.524 4.640 -0.014 0.000 0.200 165 D C 1.948 178.130 176.300 -0.196 0.000 0.978 165 D CA 0.906 54.816 54.000 -0.151 0.000 0.833 165 D CB -0.093 40.623 40.800 -0.140 0.000 0.961 165 D HN 0.005 nan 8.370 nan 0.000 0.470 166 V N 1.060 120.792 119.914 -0.303 0.000 2.343 166 V HA -0.218 3.894 4.120 -0.014 0.000 0.247 166 V C 2.425 178.287 176.094 -0.386 0.000 1.051 166 V CA 1.699 63.722 62.300 -0.462 0.000 1.036 166 V CB -0.365 30.983 31.823 -0.791 0.000 0.654 166 V HN 0.216 nan 8.190 nan 0.000 0.451 167 E N -0.053 119.998 120.200 -0.249 0.000 2.152 167 E HA -0.144 4.197 4.350 -0.014 0.000 0.192 167 E C 2.228 178.823 176.600 -0.008 0.000 0.983 167 E CA 0.997 57.375 56.400 -0.036 0.000 0.818 167 E CB -0.152 29.560 29.700 0.020 0.000 0.758 167 E HN 0.575 nan 8.360 nan 0.000 0.467 168 A N 1.055 123.846 122.820 -0.050 0.000 1.972 168 A HA -0.083 4.229 4.320 -0.014 0.000 0.219 168 A C 2.312 179.883 177.584 -0.022 0.000 1.169 168 A CA 1.610 53.629 52.037 -0.031 0.000 0.635 168 A CB -0.541 18.432 19.000 -0.046 0.000 0.810 168 A HN 0.390 nan 8.150 nan 0.000 0.446 169 A N -1.050 121.745 122.820 -0.042 0.000 1.897 169 A HA 0.061 4.373 4.320 -0.014 0.000 0.215 169 A C 0.964 178.566 177.584 0.030 0.000 1.181 169 A CA 1.545 53.569 52.037 -0.022 0.000 0.620 169 A CB -0.052 18.915 19.000 -0.054 0.000 0.821 169 A HN 0.411 nan 8.150 nan 0.000 0.443 170 D N -1.957 118.492 120.400 0.081 0.000 2.358 170 D HA 0.370 5.002 4.640 -0.014 0.000 0.253 170 D C -2.624 173.801 176.300 0.209 0.000 1.288 170 D CA -2.001 52.100 54.000 0.168 0.000 0.950 170 D CB 1.394 42.365 40.800 0.285 0.000 1.197 170 D HN -0.070 nan 8.370 nan 0.000 0.550 171 P HA -0.041 nan 4.420 nan 0.000 0.239 171 P C 0.980 178.342 177.300 0.105 0.000 1.184 171 P CA 0.568 63.730 63.100 0.103 0.000 0.760 171 P CB 0.114 31.848 31.700 0.057 0.000 0.884 172 S N -3.632 112.128 115.700 0.099 0.000 2.522 172 S HA -0.062 4.400 4.470 -0.014 0.000 0.227 172 S C 0.496 175.105 174.600 0.014 0.000 0.986 172 S CA -0.406 57.810 58.200 0.027 0.000 0.929 172 S CB -0.960 62.218 63.200 -0.036 0.000 0.769 172 S HN 0.097 nan 8.310 nan 0.000 0.529 173 W N 2.973 124.267 121.300 -0.010 0.000 2.257 173 W HA 0.356 5.008 4.660 -0.013 0.000 0.337 173 W C 0.656 177.171 176.519 -0.006 0.000 1.321 173 W CA -0.270 57.068 57.345 -0.011 0.000 1.267 173 W CB 0.439 29.885 29.460 -0.023 0.000 1.187 173 W HN -0.030 nan 8.180 nan 0.000 0.565 174 R N 2.952 123.583 120.500 0.219 0.000 2.409 174 R HA 0.497 4.828 4.340 -0.014 0.000 0.313 174 R C -1.507 174.908 176.300 0.191 0.000 0.953 174 R CA -1.080 55.109 56.100 0.148 0.000 0.849 174 R CB 1.137 31.476 30.300 0.064 0.000 1.171 174 R HN 0.233 nan 8.270 nan 0.000 0.458 175 V N 2.029 122.033 119.914 0.151 0.000 2.444 175 V HA 0.574 4.686 4.120 -0.014 0.000 0.294 175 V C -0.149 175.991 176.094 0.077 0.000 1.022 175 V CA -1.058 61.320 62.300 0.131 0.000 0.850 175 V CB 1.853 33.728 31.823 0.087 0.000 0.992 175 V HN 0.801 nan 8.190 nan 0.000 0.426 176 A N 3.322 126.182 122.820 0.066 0.000 2.280 176 A HA 0.690 5.002 4.320 -0.014 0.000 0.320 176 A C 0.229 177.830 177.584 0.028 0.000 1.366 176 A CA -0.302 51.750 52.037 0.024 0.000 0.938 176 A CB 0.336 19.330 19.000 -0.011 0.000 1.157 176 A HN 0.701 nan 8.150 nan 0.000 0.536 177 T N 3.883 118.455 114.554 0.029 0.000 2.767 177 T HA 0.523 4.865 4.350 -0.014 0.000 0.288 177 T C -0.280 174.397 174.700 -0.038 0.000 0.963 177 T CA 0.103 62.231 62.100 0.047 0.000 1.019 177 T CB 0.137 69.047 68.868 0.070 0.000 0.923 177 T HN 0.458 nan 8.240 nan 0.000 0.468 178 L N 4.270 125.417 121.223 -0.126 0.000 2.343 178 L HA 0.522 4.853 4.340 -0.014 0.000 0.278 178 L C 0.359 177.093 176.870 -0.226 0.000 0.996 178 L CA -0.822 53.934 54.840 -0.139 0.000 0.831 178 L CB 1.665 43.638 42.059 -0.144 0.000 1.232 178 L HN 0.395 nan 8.230 nan 0.000 0.413 179 R N 3.067 123.526 120.500 -0.067 0.000 2.287 179 R HA 0.343 4.675 4.340 -0.014 0.000 0.327 179 R C -1.128 175.239 176.300 0.111 0.000 1.109 179 R CA -0.651 55.391 56.100 -0.097 0.000 1.013 179 R CB 0.314 30.598 30.300 -0.026 0.000 1.126 179 R HN 0.316 nan 8.270 nan 0.000 0.503 180 Y N 2.208 122.516 120.300 0.014 0.000 2.397 180 Y HA 0.094 4.636 4.550 -0.013 0.000 0.335 180 Y C 1.038 176.990 175.900 0.086 0.000 1.213 180 Y CA -0.836 57.337 58.100 0.121 0.000 1.391 180 Y CB 0.054 38.578 38.460 0.106 0.000 1.293 180 Y HN 0.376 nan 8.280 nan 0.000 0.557 181 F N 0.681 120.787 119.950 0.260 0.000 2.381 181 F HA 0.166 4.685 4.527 -0.013 0.000 0.244 181 F C 0.486 176.381 175.800 0.159 0.000 1.263 181 F CA -0.050 58.054 58.000 0.173 0.000 1.004 181 F CB -0.004 39.074 39.000 0.129 0.000 1.025 181 F HN 0.285 nan 8.300 nan 0.000 0.595 182 N N 1.139 120.019 118.700 0.300 0.000 2.936 182 N HA 0.258 4.989 4.740 -0.014 0.000 0.243 182 N C -2.806 172.887 175.510 0.305 0.000 1.149 182 N CA -1.569 51.616 53.050 0.225 0.000 0.914 182 N CB 0.508 39.016 38.487 0.035 0.000 1.179 182 N HN -0.094 nan 8.380 nan 0.000 0.502 183 P HA 0.053 nan 4.420 nan 0.000 0.268 183 P C -0.374 177.125 177.300 0.333 0.000 1.204 183 P CA -0.151 63.085 63.100 0.226 0.000 0.768 183 P CB 1.042 32.782 31.700 0.067 0.000 0.842 184 V N -1.008 119.068 119.914 0.270 0.000 3.181 184 V HA 0.966 5.077 4.120 -0.014 0.000 0.308 184 V C 0.115 176.279 176.094 0.117 0.000 1.214 184 V CA -0.180 62.310 62.300 0.318 0.000 1.053 184 V CB 1.193 33.166 31.823 0.252 0.000 1.069 184 V HN 0.989 nan 8.190 nan 0.000 0.441 185 G N -0.071 108.882 108.800 0.256 0.000 2.582 185 G HA2 0.521 4.473 3.960 -0.014 0.000 0.222 185 G HA3 0.521 4.473 3.960 -0.014 0.000 0.222 185 G C -0.285 174.458 174.900 -0.262 0.000 1.311 185 G CA -0.100 44.895 45.100 -0.176 0.000 0.915 185 G HN 2.884 nan 8.290 nan 0.000 0.528 186 A N -1.599 121.104 122.820 -0.195 0.000 2.608 186 A HA 0.694 5.005 4.320 -0.014 0.000 0.292 186 A C -0.299 177.471 177.584 0.310 0.000 1.066 186 A CA 0.453 52.525 52.037 0.059 0.000 0.676 186 A CB 0.939 19.962 19.000 0.040 0.000 1.277 186 A HN 2.012 nan 8.150 nan 0.000 0.413 187 H N 1.352 120.676 119.070 0.423 0.000 3.038 187 H HA -0.023 4.525 4.556 -0.014 0.000 0.338 187 H C 1.356 176.804 175.328 0.199 0.000 1.041 187 H CA 1.572 57.790 56.048 0.284 0.000 1.394 187 H CB 0.951 30.801 29.762 0.148 0.000 1.357 187 H HN 0.850 nan 8.280 nan 0.000 0.600 188 E N 1.755 121.784 120.200 -0.285 0.000 2.333 188 E HA -0.159 4.183 4.350 -0.014 0.000 0.198 188 E C 1.593 178.212 176.600 0.031 0.000 1.007 188 E CA 1.048 57.392 56.400 -0.093 0.000 0.845 188 E CB 0.000 29.607 29.700 -0.155 0.000 0.766 188 E HN 0.592 nan 8.360 nan 0.000 0.507 189 S N 0.392 116.202 115.700 0.183 0.000 2.447 189 S HA 0.064 4.526 4.470 -0.014 0.000 0.233 189 S C 1.898 176.620 174.600 0.202 0.000 1.006 189 S CA 0.575 58.927 58.200 0.252 0.000 0.957 189 S CB -0.351 63.080 63.200 0.384 0.000 0.773 189 S HN 0.602 nan 8.310 nan 0.000 0.507 190 G N 0.993 109.943 108.800 0.249 0.000 2.162 190 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.260 190 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.260 190 G C 0.547 175.640 174.900 0.321 0.000 0.976 190 G CA 0.553 45.808 45.100 0.259 0.000 0.655 190 G HN 0.544 nan 8.290 nan 0.000 0.533 191 L N 0.119 121.495 121.223 0.255 0.000 2.418 191 L HA 0.382 4.714 4.340 -0.014 0.000 0.218 191 L C 1.616 178.651 176.870 0.275 0.000 1.125 191 L CA 1.036 56.008 54.840 0.219 0.000 0.835 191 L CB -0.128 41.996 42.059 0.108 0.000 0.953 191 L HN 0.630 nan 8.230 nan 0.000 0.454 192 I N -3.923 116.719 120.570 0.120 0.000 3.042 192 I HA 0.921 5.083 4.170 -0.014 0.000 0.310 192 I C -0.184 175.531 176.117 -0.669 0.000 1.117 192 I CA -0.706 60.475 61.300 -0.198 0.000 1.003 192 I CB 2.163 40.018 38.000 -0.242 0.000 1.228 192 I HN -0.118 nan 8.210 nan 0.000 0.443 193 G N 1.917 109.951 108.800 -1.276 0.000 2.341 193 G HA2 0.233 4.185 3.960 -0.014 0.000 0.299 193 G HA3 0.233 4.185 3.960 -0.014 0.000 0.299 193 G C -2.066 172.206 174.900 -1.046 0.000 1.274 193 G CA -0.769 43.467 45.100 -1.440 0.000 0.853 193 G HN 0.884 nan 8.290 nan 0.000 0.493 194 E N 0.023 119.604 120.200 -1.032 0.000 2.223 194 E HA 0.401 4.743 4.350 -0.014 0.000 0.282 194 E C -1.203 175.321 176.600 -0.127 0.000 1.046 194 E CA -0.262 55.661 56.400 -0.795 0.000 0.857 194 E CB 1.008 30.059 29.700 -1.082 0.000 1.055 194 E HN 0.323 nan 8.360 nan 0.000 0.409 195 D N 6.145 126.575 120.400 0.051 0.000 2.441 195 D HA 0.288 4.919 4.640 -0.014 0.000 0.287 195 D C -2.439 173.955 176.300 0.156 0.000 1.198 195 D CA -1.885 52.275 54.000 0.265 0.000 0.894 195 D CB 0.680 41.782 40.800 0.504 0.000 1.070 195 D HN 0.226 nan 8.370 nan 0.000 0.499 196 P HA 0.420 nan 4.420 nan 0.000 0.275 196 P C -0.727 176.616 177.300 0.073 0.000 1.228 196 P CA -0.635 62.507 63.100 0.070 0.000 0.786 196 P CB 1.114 32.847 31.700 0.055 0.000 0.927 197 A N 1.784 124.643 122.820 0.065 0.000 2.327 197 A HA 0.632 4.943 4.320 -0.014 0.000 0.283 197 A C 0.920 178.530 177.584 0.043 0.000 1.127 197 A CA 0.454 52.524 52.037 0.055 0.000 0.810 197 A CB -0.579 18.453 19.000 0.055 0.000 1.066 197 A HN 0.888 nan 8.150 nan 0.000 0.492 198 G N 0.488 109.307 108.800 0.030 0.000 2.569 198 G HA2 -0.114 3.838 3.960 -0.014 0.000 0.259 198 G HA3 -0.114 3.838 3.960 -0.014 0.000 0.259 198 G C 0.349 175.258 174.900 0.014 0.000 1.263 198 G CA -0.022 45.093 45.100 0.024 0.000 0.928 198 G HN 2.111 nan 8.290 nan 0.000 0.572 199 I N 2.076 122.662 120.570 0.027 0.000 2.496 199 I HA 0.511 4.672 4.170 -0.014 0.000 0.285 199 I C -1.908 174.265 176.117 0.094 0.000 1.080 199 I CA -1.649 59.668 61.300 0.029 0.000 1.404 199 I CB 0.778 38.814 38.000 0.060 0.000 1.403 199 I HN 0.323 nan 8.210 nan 0.000 0.539 200 P HA 0.277 nan 4.420 nan 0.000 0.271 200 P C -0.215 177.232 177.300 0.245 0.000 1.216 200 P CA -0.027 63.163 63.100 0.151 0.000 0.771 200 P CB 0.334 32.109 31.700 0.126 0.000 0.864 201 N N 1.043 119.843 118.700 0.166 0.000 2.409 201 N HA -0.070 4.661 4.740 -0.014 0.000 0.179 201 N C 0.505 176.119 175.510 0.174 0.000 1.032 201 N CA 0.285 53.432 53.050 0.161 0.000 0.898 201 N CB -0.152 38.388 38.487 0.089 0.000 0.971 201 N HN 0.539 nan 8.380 nan 0.000 0.441 202 N N 0.487 119.278 118.700 0.152 0.000 2.459 202 N HA 0.077 4.808 4.740 -0.014 0.000 0.288 202 N C 0.562 176.140 175.510 0.112 0.000 1.186 202 N CA -0.624 52.507 53.050 0.134 0.000 0.917 202 N CB 1.138 39.697 38.487 0.121 0.000 1.219 202 N HN -0.147 nan 8.380 nan 0.000 0.525 203 L N 0.287 121.561 121.223 0.086 0.000 1.988 203 L HA 0.136 4.467 4.340 -0.014 0.000 0.207 203 L C 2.184 179.004 176.870 -0.083 0.000 1.071 203 L CA 1.687 56.525 54.840 -0.004 0.000 0.744 203 L CB -0.609 41.453 42.059 0.004 0.000 0.893 203 L HN 0.742 nan 8.230 nan 0.000 0.433 204 M N -1.020 118.500 119.600 -0.134 0.000 2.200 204 M HA -0.074 4.397 4.480 -0.014 0.000 0.265 204 M C -0.502 175.559 176.300 -0.398 0.000 1.066 204 M CA 1.424 56.520 55.300 -0.340 0.000 1.127 204 M CB -0.888 31.452 32.600 -0.433 0.000 1.379 204 M HN 0.172 nan 8.290 nan 0.000 0.420 205 P HA -0.180 nan 4.420 nan 0.000 0.216 205 P C 0.986 178.250 177.300 -0.061 0.000 1.150 205 P CA 1.259 64.332 63.100 -0.045 0.000 0.837 205 P CB -0.270 31.470 31.700 0.066 0.000 0.786 206 Y N 0.090 120.314 120.300 -0.126 0.000 2.145 206 Y HA -0.187 4.355 4.550 -0.014 0.000 0.286 206 Y C 2.259 178.042 175.900 -0.194 0.000 1.145 206 Y CA 1.257 59.287 58.100 -0.117 0.000 1.148 206 Y CB -0.977 37.429 38.460 -0.090 0.000 0.981 206 Y HN -0.292 nan 8.280 nan 0.000 0.507 207 V N -0.099 119.763 119.914 -0.086 0.000 2.287 207 V HA -0.365 3.747 4.120 -0.014 0.000 0.248 207 V C 2.590 178.348 176.094 -0.559 0.000 1.053 207 V CA 1.884 63.990 62.300 -0.323 0.000 1.027 207 V CB -1.533 29.994 31.823 -0.492 0.000 0.646 207 V HN 0.522 nan 8.190 nan 0.000 0.447 208 A N -1.056 121.359 122.820 -0.675 0.000 1.940 208 A HA -0.293 4.018 4.320 -0.014 0.000 0.219 208 A C 2.168 179.738 177.584 -0.024 0.000 1.176 208 A CA 2.002 53.793 52.037 -0.410 0.000 0.631 208 A CB -0.458 18.519 19.000 -0.037 0.000 0.814 208 A HN 0.646 nan 8.150 nan 0.000 0.446 209 Q N -0.730 119.013 119.800 -0.096 0.000 2.172 209 Q HA -0.041 4.291 4.340 -0.014 0.000 0.200 209 Q C 2.091 178.043 176.000 -0.079 0.000 0.964 209 Q CA 1.216 56.967 55.803 -0.087 0.000 0.855 209 Q CB -0.163 28.462 28.738 -0.189 0.000 0.918 209 Q HN 0.515 nan 8.270 nan 0.000 0.444 210 V N 0.856 120.713 119.914 -0.095 0.000 2.358 210 V HA -0.245 3.866 4.120 -0.014 0.000 0.246 210 V C 2.262 178.362 176.094 0.010 0.000 1.047 210 V CA 1.826 64.107 62.300 -0.031 0.000 1.035 210 V CB -0.845 30.992 31.823 0.025 0.000 0.658 210 V HN 0.363 nan 8.190 nan 0.000 0.452 211 A N -0.655 122.170 122.820 0.008 0.000 1.933 211 A HA -0.177 4.134 4.320 -0.014 0.000 0.218 211 A C 2.422 180.146 177.584 0.234 0.000 1.175 211 A CA 2.093 54.172 52.037 0.070 0.000 0.628 211 A CB -0.669 18.353 19.000 0.036 0.000 0.814 211 A HN 0.337 nan 8.150 nan 0.000 0.444 212 V N -1.095 119.032 119.914 0.354 0.000 2.719 212 V HA 0.280 4.392 4.120 -0.014 0.000 0.252 212 V C 1.558 177.730 176.094 0.130 0.000 1.065 212 V CA 2.020 64.513 62.300 0.322 0.000 1.086 212 V CB 0.018 31.950 31.823 0.181 0.000 0.700 212 V HN 1.320 nan 8.190 nan 0.000 0.467 213 G N -0.441 108.400 108.800 0.069 0.000 2.154 213 G HA2 -0.204 3.748 3.960 -0.014 0.000 0.186 213 G HA3 -0.204 3.748 3.960 -0.014 0.000 0.186 213 G C 0.722 175.616 174.900 -0.009 0.000 1.000 213 G CA 0.386 45.502 45.100 0.027 0.000 0.664 213 G HN 0.433 nan 8.290 nan 0.000 0.513 214 K N -0.723 119.658 120.400 -0.031 0.000 2.217 214 K HA 0.252 4.563 4.320 -0.014 0.000 0.202 214 K C 0.888 177.439 176.600 -0.082 0.000 1.051 214 K CA 0.720 56.969 56.287 -0.062 0.000 0.952 214 K CB 0.105 32.554 32.500 -0.085 0.000 0.736 214 K HN 0.428 nan 8.250 nan 0.000 0.453 215 L N 0.411 121.574 121.223 -0.101 0.000 2.381 215 L HA 0.155 4.487 4.340 -0.014 0.000 0.268 215 L C 1.186 178.038 176.870 -0.031 0.000 0.997 215 L CA -0.561 54.211 54.840 -0.114 0.000 0.818 215 L CB 2.058 43.928 42.059 -0.315 0.000 1.310 215 L HN 0.073 nan 8.230 nan 0.000 0.416 216 E N 2.441 122.649 120.200 0.013 0.000 2.072 216 E HA -0.055 4.286 4.350 -0.014 0.000 0.190 216 E C -0.063 176.570 176.600 0.055 0.000 0.982 216 E CA 0.584 57.002 56.400 0.030 0.000 0.803 216 E CB 0.260 29.977 29.700 0.029 0.000 0.755 216 E HN 0.555 nan 8.360 nan 0.000 0.453 217 K N 0.065 120.530 120.400 0.108 0.000 2.562 217 K HA 0.305 4.616 4.320 -0.014 0.000 0.267 217 K C -1.213 175.518 176.600 0.218 0.000 0.938 217 K CA -0.874 55.488 56.287 0.125 0.000 0.840 217 K CB 1.561 34.101 32.500 0.067 0.000 1.390 217 K HN 0.058 nan 8.250 nan 0.000 0.428 218 L N 3.267 124.588 121.223 0.163 0.000 2.410 218 L HA 0.232 4.564 4.340 -0.014 0.000 0.273 218 L C -0.382 176.414 176.870 -0.124 0.000 1.144 218 L CA -0.294 54.554 54.840 0.012 0.000 0.863 218 L CB 0.444 42.499 42.059 -0.006 0.000 1.140 218 L HN 0.665 nan 8.230 nan 0.000 0.463 219 R N 4.473 124.740 120.500 -0.389 0.000 2.297 219 R HA 0.351 4.682 4.340 -0.014 0.000 0.308 219 R C -0.812 175.107 176.300 -0.635 0.000 1.029 219 R CA -0.623 55.276 56.100 -0.335 0.000 0.929 219 R CB 1.256 31.451 30.300 -0.175 0.000 1.046 219 R HN 0.368 nan 8.270 nan 0.000 0.461 220 V N 5.042 124.744 119.914 -0.354 0.000 2.350 220 V HA 0.235 4.347 4.120 -0.014 0.000 0.276 220 V C -0.254 175.736 176.094 -0.174 0.000 1.028 220 V CA -0.608 61.472 62.300 -0.365 0.000 0.860 220 V CB 0.503 32.215 31.823 -0.186 0.000 0.990 220 V HN 0.427 nan 8.190 nan 0.000 0.453 221 F N 3.827 123.782 119.950 0.008 0.000 2.509 221 F HA 0.610 5.129 4.527 -0.014 0.000 0.350 221 F C 1.150 177.011 175.800 0.101 0.000 1.220 221 F CA -0.284 57.741 58.000 0.042 0.000 1.151 221 F CB -0.194 38.832 39.000 0.044 0.000 1.379 221 F HN 0.773 nan 8.300 nan 0.000 0.610 222 G N 1.705 110.614 108.800 0.182 0.000 2.777 222 G HA2 0.072 4.024 3.960 -0.014 0.000 0.686 222 G HA3 0.072 4.024 3.960 -0.014 0.000 0.686 222 G C 0.146 175.053 174.900 0.012 0.000 1.177 222 G CA -0.383 44.718 45.100 0.002 0.000 0.775 222 G HN 1.018 nan 8.290 nan 0.000 0.613 223 S N -1.031 114.632 115.700 -0.061 0.000 2.847 223 S HA 0.341 4.803 4.470 -0.014 0.000 0.254 223 S C 0.480 175.060 174.600 -0.034 0.000 1.039 223 S CA 0.802 59.001 58.200 -0.001 0.000 1.113 223 S CB 0.680 63.895 63.200 0.025 0.000 1.092 223 S HN 1.276 nan 8.310 nan 0.000 0.620 224 D N 0.410 120.718 120.400 -0.153 0.000 2.772 224 D HA 0.207 4.839 4.640 -0.014 0.000 0.272 224 D C -0.653 175.563 176.300 -0.140 0.000 1.314 224 D CA -0.516 53.411 54.000 -0.122 0.000 0.835 224 D CB -0.653 40.077 40.800 -0.117 0.000 1.080 224 D HN 0.292 nan 8.370 nan 0.000 0.482 225 Y N 1.089 121.414 120.300 0.041 0.000 2.301 225 Y HA 0.304 4.846 4.550 -0.014 0.000 0.325 225 Y C -1.465 174.459 175.900 0.040 0.000 1.203 225 Y CA -2.511 55.615 58.100 0.043 0.000 1.255 225 Y CB 0.826 39.317 38.460 0.051 0.000 1.232 225 Y HN -0.077 nan 8.280 nan 0.000 0.501 226 P HA -0.014 nan 4.420 nan 0.000 0.251 226 P C -0.510 176.864 177.300 0.123 0.000 1.624 226 P CA 0.267 63.448 63.100 0.135 0.000 0.907 226 P CB -0.810 30.957 31.700 0.112 0.000 1.867 227 T N -3.812 110.824 114.554 0.135 0.000 2.930 227 T HA 0.471 4.813 4.350 -0.014 0.000 0.290 227 T C -1.963 172.787 174.700 0.085 0.000 1.052 227 T CA -2.320 59.843 62.100 0.105 0.000 1.017 227 T CB 1.368 70.304 68.868 0.112 0.000 1.137 227 T HN -0.292 nan 8.240 nan 0.000 0.511 228 P HA -0.148 nan 4.420 nan 0.000 0.218 228 P C 0.684 178.016 177.300 0.053 0.000 1.154 228 P CA 1.715 64.845 63.100 0.050 0.000 0.872 228 P CB -0.048 31.675 31.700 0.038 0.000 0.790 229 D N -4.189 116.248 120.400 0.061 0.000 2.433 229 D HA 0.239 4.871 4.640 -0.014 0.000 0.211 229 D C 1.283 177.626 176.300 0.072 0.000 1.114 229 D CA 0.418 54.452 54.000 0.057 0.000 0.837 229 D CB -0.408 40.419 40.800 0.046 0.000 0.984 229 D HN 0.220 nan 8.370 nan 0.000 0.505 230 G N 0.126 108.987 108.800 0.100 0.000 2.176 230 G HA2 -0.257 3.694 3.960 -0.014 0.000 0.253 230 G HA3 -0.257 3.694 3.960 -0.014 0.000 0.253 230 G C 0.486 175.512 174.900 0.210 0.000 0.979 230 G CA 0.517 45.694 45.100 0.128 0.000 0.641 230 G HN 0.841 nan 8.290 nan 0.000 0.530 231 T N -0.958 113.707 114.554 0.185 0.000 2.943 231 T HA 0.694 5.036 4.350 -0.014 0.000 0.284 231 T C 0.975 175.784 174.700 0.181 0.000 1.015 231 T CA 0.358 62.592 62.100 0.223 0.000 1.042 231 T CB 1.895 70.812 68.868 0.082 0.000 1.055 231 T HN 1.558 nan 8.240 nan 0.000 0.500 232 G N 0.493 109.363 108.800 0.116 0.000 2.414 232 G HA2 0.446 4.397 3.960 -0.014 0.000 0.236 232 G HA3 0.446 4.397 3.960 -0.014 0.000 0.236 232 G C -0.591 174.322 174.900 0.022 0.000 1.293 232 G CA -0.483 44.566 45.100 -0.085 0.000 0.869 232 G HN 0.823 nan 8.290 nan 0.000 0.556 233 V N 4.296 124.216 119.914 0.010 0.000 2.495 233 V HA 0.630 4.741 4.120 -0.014 0.000 0.298 233 V C -0.125 176.013 176.094 0.073 0.000 1.031 233 V CA -0.824 61.524 62.300 0.079 0.000 0.871 233 V CB 1.539 33.413 31.823 0.086 0.000 0.988 233 V HN 0.769 nan 8.190 nan 0.000 0.432 234 R N 1.879 122.402 120.500 0.038 0.000 2.771 234 R HA 0.412 4.743 4.340 -0.014 0.000 0.274 234 R C -1.173 174.988 176.300 -0.231 0.000 0.987 234 R CA -0.873 55.139 56.100 -0.147 0.000 0.908 234 R CB 1.985 32.029 30.300 -0.428 0.000 1.213 234 R HN 0.670 nan 8.270 nan 0.000 0.468 235 D N 2.071 122.399 120.400 -0.120 0.000 2.441 235 D HA 0.142 4.774 4.640 -0.014 0.000 0.221 235 D C -0.689 175.546 176.300 -0.109 0.000 1.156 235 D CA -0.191 53.784 54.000 -0.042 0.000 0.896 235 D CB 0.048 40.859 40.800 0.019 0.000 1.028 235 D HN 0.208 nan 8.370 nan 0.000 0.509 236 Y N 2.725 123.171 120.300 0.243 0.000 2.335 236 Y HA 0.304 4.846 4.550 -0.014 0.000 0.331 236 Y C 0.745 176.772 175.900 0.211 0.000 1.094 236 Y CA -0.460 57.772 58.100 0.220 0.000 1.253 236 Y CB 0.918 39.487 38.460 0.182 0.000 1.203 236 Y HN 0.288 nan 8.280 nan 0.000 0.508 237 I N 3.084 123.858 120.570 0.340 0.000 2.533 237 I HA 0.272 4.433 4.170 -0.014 0.000 0.290 237 I C -0.659 175.611 176.117 0.255 0.000 1.056 237 I CA -0.880 60.592 61.300 0.287 0.000 1.057 237 I CB 1.028 39.203 38.000 0.291 0.000 1.240 237 I HN 0.615 nan 8.210 nan 0.000 0.423 238 H N 6.469 125.633 119.070 0.156 0.000 3.004 238 H HA 0.010 4.557 4.556 -0.014 0.000 0.316 238 H C 0.879 176.226 175.328 0.031 0.000 1.014 238 H CA 0.962 57.068 56.048 0.098 0.000 1.454 238 H CB 1.852 31.660 29.762 0.076 0.000 1.472 238 H HN 0.684 nan 8.280 nan 0.000 0.571 239 V N 6.022 125.893 119.914 -0.072 0.000 2.568 239 V HA -0.227 3.885 4.120 -0.014 0.000 0.253 239 V C 1.969 178.027 176.094 -0.061 0.000 1.072 239 V CA 1.815 63.962 62.300 -0.256 0.000 1.084 239 V CB -0.245 31.093 31.823 -0.809 0.000 0.676 239 V HN 0.629 nan 8.190 nan 0.000 0.469 240 V N 0.189 120.271 119.914 0.280 0.000 2.307 240 V HA -0.189 3.923 4.120 -0.014 0.000 0.245 240 V C 2.360 178.573 176.094 0.198 0.000 1.045 240 V CA 2.256 64.694 62.300 0.229 0.000 1.024 240 V CB -0.821 31.115 31.823 0.189 0.000 0.651 240 V HN 0.555 nan 8.190 nan 0.000 0.449 241 D N 0.034 120.566 120.400 0.220 0.000 2.116 241 D HA -0.197 4.434 4.640 -0.014 0.000 0.193 241 D C 1.992 178.592 176.300 0.500 0.000 0.998 241 D CA 1.293 55.493 54.000 0.335 0.000 0.836 241 D CB -0.377 40.592 40.800 0.282 0.000 0.951 241 D HN 0.288 nan 8.370 nan 0.000 0.449 242 L N 0.885 122.287 121.223 0.298 0.000 1.989 242 L HA -0.182 4.150 4.340 -0.014 0.000 0.211 242 L C 2.254 179.198 176.870 0.123 0.000 1.071 242 L CA 2.004 56.906 54.840 0.104 0.000 0.749 242 L CB -0.821 41.175 42.059 -0.104 0.000 0.890 242 L HN 0.010 nan 8.230 nan 0.000 0.431 243 A N -0.899 121.972 122.820 0.084 0.000 1.908 243 A HA -0.233 4.079 4.320 -0.014 0.000 0.218 243 A C 2.417 180.096 177.584 0.158 0.000 1.181 243 A CA 1.773 53.852 52.037 0.069 0.000 0.627 243 A CB -0.575 18.444 19.000 0.032 0.000 0.818 243 A HN 0.455 nan 8.150 nan 0.000 0.445 244 R N -1.006 119.609 120.500 0.191 0.000 2.105 244 R HA -0.142 4.189 4.340 -0.014 0.000 0.239 244 R C 2.349 178.722 176.300 0.122 0.000 1.135 244 R CA 1.158 57.376 56.100 0.197 0.000 0.967 244 R CB -0.732 29.749 30.300 0.302 0.000 0.861 244 R HN 0.563 nan 8.270 nan 0.000 0.442 245 G N 0.045 108.788 108.800 -0.094 0.000 2.462 245 G HA2 -0.272 3.679 3.960 -0.014 0.000 0.220 245 G HA3 -0.272 3.679 3.960 -0.014 0.000 0.220 245 G C 0.815 175.457 174.900 -0.429 0.000 1.121 245 G CA 1.060 45.675 45.100 -0.809 0.000 0.758 245 G HN 0.400 nan 8.290 nan 0.000 0.559 246 H N -0.150 118.793 119.070 -0.211 0.000 2.395 246 H HA 0.070 4.618 4.556 -0.014 0.000 0.299 246 H C 2.458 177.710 175.328 -0.126 0.000 1.070 246 H CA 0.923 56.892 56.048 -0.131 0.000 1.356 246 H CB -0.057 29.677 29.762 -0.047 0.000 1.401 246 H HN 0.324 nan 8.280 nan 0.000 0.524 247 I N 0.674 121.236 120.570 -0.013 0.000 2.202 247 I HA -0.207 3.955 4.170 -0.014 0.000 0.242 247 I C 2.564 178.672 176.117 -0.014 0.000 1.091 247 I CA 1.319 62.579 61.300 -0.067 0.000 1.368 247 I CB -0.918 37.007 38.000 -0.125 0.000 1.058 247 I HN 0.275 nan 8.210 nan 0.000 0.410 248 A N 0.454 123.268 122.820 -0.010 0.000 1.927 248 A HA -0.261 4.050 4.320 -0.014 0.000 0.220 248 A C 2.527 180.104 177.584 -0.013 0.000 1.185 248 A CA 2.482 54.532 52.037 0.021 0.000 0.639 248 A CB -1.240 17.803 19.000 0.071 0.000 0.820 248 A HN 0.437 nan 8.150 nan 0.000 0.451 249 A N -0.518 122.252 122.820 -0.083 0.000 1.877 249 A HA -0.034 4.278 4.320 -0.014 0.000 0.216 249 A C 2.206 179.777 177.584 -0.021 0.000 1.186 249 A CA 1.493 53.482 52.037 -0.080 0.000 0.620 249 A CB -0.665 18.238 19.000 -0.161 0.000 0.822 249 A HN 0.478 nan 8.150 nan 0.000 0.443 250 L N -0.416 120.800 121.223 -0.011 0.000 2.013 250 L HA -0.253 4.079 4.340 -0.014 0.000 0.212 250 L C 2.262 179.167 176.870 0.058 0.000 1.073 250 L CA 1.727 56.583 54.840 0.027 0.000 0.753 250 L CB -0.672 41.399 42.059 0.020 0.000 0.890 250 L HN 0.354 nan 8.230 nan 0.000 0.432 251 D N -0.118 120.324 120.400 0.070 0.000 2.123 251 D HA -0.172 4.459 4.640 -0.014 0.000 0.196 251 D C 2.186 178.518 176.300 0.053 0.000 0.992 251 D CA 1.573 55.618 54.000 0.076 0.000 0.833 251 D CB -0.046 40.804 40.800 0.083 0.000 0.954 251 D HN 0.349 nan 8.370 nan 0.000 0.455 252 A N 0.577 123.422 122.820 0.042 0.000 1.969 252 A HA -0.095 4.217 4.320 -0.014 0.000 0.218 252 A C 2.399 180.003 177.584 0.034 0.000 1.169 252 A CA 0.678 52.737 52.037 0.037 0.000 0.635 252 A CB -0.649 18.369 19.000 0.031 0.000 0.810 252 A HN 0.209 nan 8.150 nan 0.000 0.445 253 L N -0.986 120.257 121.223 0.033 0.000 2.083 253 L HA -0.214 4.118 4.340 -0.014 0.000 0.209 253 L C 2.640 179.530 176.870 0.033 0.000 1.083 253 L CA 1.894 56.755 54.840 0.034 0.000 0.752 253 L CB -0.416 41.665 42.059 0.037 0.000 0.899 253 L HN 0.580 nan 8.230 nan 0.000 0.433 254 E N 0.017 120.239 120.200 0.036 0.000 2.028 254 E HA -0.198 4.144 4.350 -0.014 0.000 0.190 254 E C 2.416 179.034 176.600 0.029 0.000 0.984 254 E CA 0.789 57.208 56.400 0.032 0.000 0.800 254 E CB 0.125 29.849 29.700 0.041 0.000 0.758 254 E HN 0.261 nan 8.360 nan 0.000 0.448 255 R N 0.053 120.573 120.500 0.033 0.000 2.080 255 R HA -0.099 4.232 4.340 -0.014 0.000 0.236 255 R C 2.335 178.651 176.300 0.027 0.000 1.137 255 R CA 1.774 57.892 56.100 0.030 0.000 0.943 255 R CB -0.103 30.218 30.300 0.035 0.000 0.846 255 R HN 0.105 nan 8.270 nan 0.000 0.431 256 R N 0.119 120.636 120.500 0.029 0.000 2.297 256 R HA -0.026 4.306 4.340 -0.014 0.000 0.197 256 R C 0.080 176.396 176.300 0.026 0.000 0.943 256 R CA 0.351 56.468 56.100 0.028 0.000 1.038 256 R CB -0.069 30.248 30.300 0.030 0.000 0.957 256 R HN 0.159 nan 8.270 nan 0.000 0.484 257 D N 0.489 120.904 120.400 0.025 0.000 2.704 257 D HA -0.217 4.415 4.640 -0.014 0.000 0.232 257 D C -1.338 174.978 176.300 0.027 0.000 1.183 257 D CA 1.053 55.067 54.000 0.023 0.000 0.647 257 D CB -0.664 40.147 40.800 0.018 0.000 1.013 257 D HN 0.427 nan 8.370 nan 0.000 0.415 258 A N -0.189 122.651 122.820 0.032 0.000 2.589 258 A HA 0.653 4.964 4.320 -0.014 0.000 0.296 258 A C 0.115 177.724 177.584 0.042 0.000 1.062 258 A CA -0.229 51.830 52.037 0.037 0.000 0.686 258 A CB 1.405 20.424 19.000 0.032 0.000 1.282 258 A HN 0.132 nan 8.150 nan 0.000 0.404 259 S N 1.000 116.729 115.700 0.048 0.000 2.584 259 S HA 0.609 5.071 4.470 -0.014 0.000 0.270 259 S C -0.078 174.544 174.600 0.037 0.000 1.346 259 S CA -0.094 58.136 58.200 0.050 0.000 1.018 259 S CB 0.361 63.594 63.200 0.054 0.000 0.899 259 S HN 1.323 nan 8.310 nan 0.000 0.542 260 L N -0.438 120.804 121.223 0.032 0.000 2.465 260 L HA 0.745 5.077 4.340 -0.014 0.000 0.257 260 L C -1.157 175.725 176.870 0.021 0.000 0.988 260 L CA -0.492 54.364 54.840 0.026 0.000 0.827 260 L CB 1.093 43.165 42.059 0.021 0.000 1.397 260 L HN 0.509 nan 8.230 nan 0.000 0.410 261 T N 2.738 117.308 114.554 0.026 0.000 2.965 261 T HA 0.658 5.000 4.350 -0.014 0.000 0.306 261 T C -0.363 174.363 174.700 0.043 0.000 0.991 261 T CA -0.446 61.671 62.100 0.027 0.000 1.001 261 T CB 1.527 70.413 68.868 0.031 0.000 0.984 261 T HN 0.830 nan 8.240 nan 0.000 0.446 262 V N 1.275 121.209 119.914 0.034 0.000 2.876 262 V HA 0.712 4.824 4.120 -0.014 0.000 0.312 262 V C -0.486 175.667 176.094 0.097 0.000 1.085 262 V CA -1.290 61.047 62.300 0.062 0.000 0.945 262 V CB 2.029 33.874 31.823 0.037 0.000 1.017 262 V HN 0.614 nan 8.190 nan 0.000 0.428 263 N N 2.583 121.389 118.700 0.176 0.000 2.479 263 N HA 0.422 5.154 4.740 -0.014 0.000 0.257 263 N C -0.745 174.891 175.510 0.210 0.000 1.232 263 N CA 0.049 53.276 53.050 0.296 0.000 0.920 263 N CB 1.167 39.840 38.487 0.309 0.000 1.105 263 N HN 0.734 nan 8.380 nan 0.000 0.444 264 L N 1.523 122.916 121.223 0.284 0.000 2.324 264 L HA 0.571 4.903 4.340 -0.014 0.000 0.274 264 L C 0.700 177.806 176.870 0.393 0.000 1.012 264 L CA -0.538 54.418 54.840 0.193 0.000 0.859 264 L CB 1.193 43.206 42.059 -0.076 0.000 1.224 264 L HN 0.556 nan 8.230 nan 0.000 0.429 265 G N 0.050 109.048 108.800 0.331 0.000 2.687 265 G HA2 0.416 4.368 3.960 -0.014 0.000 0.291 265 G HA3 0.416 4.368 3.960 -0.014 0.000 0.291 265 G C 0.400 175.369 174.900 0.116 0.000 1.420 265 G CA 0.278 45.445 45.100 0.113 0.000 0.796 265 G HN 0.396 nan 8.290 nan 0.000 0.485 266 T N -3.829 110.738 114.554 0.022 0.000 3.044 266 T HA 0.380 4.722 4.350 -0.014 0.000 0.255 266 T C 1.891 176.550 174.700 -0.068 0.000 1.073 266 T CA 1.272 63.365 62.100 -0.013 0.000 1.125 266 T CB 0.231 69.119 68.868 0.034 0.000 0.908 266 T HN 2.417 nan 8.240 nan 0.000 0.480 267 G N 1.251 109.991 108.800 -0.099 0.000 2.195 267 G HA2 -0.217 3.735 3.960 -0.014 0.000 0.246 267 G HA3 -0.217 3.735 3.960 -0.014 0.000 0.246 267 G C 0.144 174.955 174.900 -0.147 0.000 0.984 267 G CA 0.000 45.052 45.100 -0.080 0.000 0.633 267 G HN 0.736 nan 8.290 nan 0.000 0.525 268 R N 0.733 121.102 120.500 -0.218 0.000 2.439 268 R HA 0.552 4.883 4.340 -0.014 0.000 0.310 268 R C 0.359 176.370 176.300 -0.481 0.000 0.955 268 R CA 0.168 56.010 56.100 -0.431 0.000 0.853 268 R CB 1.146 31.220 30.300 -0.377 0.000 1.171 268 R HN 0.308 nan 8.270 nan 0.000 0.449 269 G N 2.768 111.113 108.800 -0.758 0.000 2.377 269 G HA2 0.407 4.359 3.960 -0.014 0.000 0.299 269 G HA3 0.407 4.359 3.960 -0.014 0.000 0.299 269 G C -1.353 173.291 174.900 -0.427 0.000 1.150 269 G CA -0.134 44.693 45.100 -0.454 0.000 0.847 269 G HN 0.457 nan 8.290 nan 0.000 0.501 270 Y N 0.160 120.491 120.300 0.050 0.000 2.499 270 Y HA 0.498 5.039 4.550 -0.014 0.000 0.347 270 Y C 0.770 176.764 175.900 0.156 0.000 0.987 270 Y CA -0.770 57.396 58.100 0.109 0.000 1.044 270 Y CB 2.389 40.959 38.460 0.184 0.000 1.245 270 Y HN 0.732 nan 8.280 nan 0.000 0.461 271 S N -0.011 115.842 115.700 0.255 0.000 2.645 271 S HA 0.257 4.719 4.470 -0.014 0.000 0.266 271 S C 0.865 175.546 174.600 0.134 0.000 1.258 271 S CA -0.592 57.706 58.200 0.162 0.000 0.990 271 S CB 1.034 64.290 63.200 0.095 0.000 0.967 271 S HN 0.478 nan 8.310 nan 0.000 0.556 272 V N 1.584 121.540 119.914 0.070 0.000 2.332 272 V HA -0.189 3.923 4.120 -0.014 0.000 0.248 272 V C 2.319 178.340 176.094 -0.122 0.000 1.055 272 V CA 2.077 64.362 62.300 -0.025 0.000 1.038 272 V CB -1.197 30.582 31.823 -0.073 0.000 0.651 272 V HN 0.795 nan 8.190 nan 0.000 0.450 273 L N -0.670 120.478 121.223 -0.125 0.000 2.156 273 L HA -0.115 4.217 4.340 -0.014 0.000 0.208 273 L C 2.492 179.306 176.870 -0.092 0.000 1.095 273 L CA 1.294 56.024 54.840 -0.182 0.000 0.770 273 L CB -0.635 41.327 42.059 -0.161 0.000 0.914 273 L HN 0.359 nan 8.230 nan 0.000 0.439 274 E N 0.003 120.192 120.200 -0.019 0.000 2.110 274 E HA -0.172 4.170 4.350 -0.014 0.000 0.193 274 E C 2.307 178.858 176.600 -0.082 0.000 0.988 274 E CA 1.160 57.564 56.400 0.008 0.000 0.804 274 E CB 0.009 29.799 29.700 0.150 0.000 0.745 274 E HN 0.252 nan 8.360 nan 0.000 0.458 275 V N 0.779 120.624 119.914 -0.116 0.000 2.295 275 V HA -0.260 3.851 4.120 -0.014 0.000 0.246 275 V C 2.357 178.369 176.094 -0.136 0.000 1.049 275 V CA 1.407 63.580 62.300 -0.212 0.000 1.024 275 V CB -0.481 31.141 31.823 -0.335 0.000 0.648 275 V HN 0.140 nan 8.190 nan 0.000 0.447 276 V N -0.147 119.686 119.914 -0.136 0.000 2.252 276 V HA -0.361 3.750 4.120 -0.014 0.000 0.249 276 V C 2.576 178.651 176.094 -0.031 0.000 1.056 276 V CA 2.674 64.915 62.300 -0.097 0.000 1.022 276 V CB -0.788 30.940 31.823 -0.157 0.000 0.641 276 V HN 0.465 nan 8.190 nan 0.000 0.445 277 R N -0.323 120.150 120.500 -0.045 0.000 2.091 277 R HA -0.182 4.149 4.340 -0.014 0.000 0.238 277 R C 2.290 178.561 176.300 -0.049 0.000 1.136 277 R CA 1.712 57.794 56.100 -0.030 0.000 0.959 277 R CB -0.462 29.824 30.300 -0.024 0.000 0.856 277 R HN 0.545 nan 8.270 nan 0.000 0.437 278 A N -0.349 122.425 122.820 -0.077 0.000 1.929 278 A HA -0.146 4.166 4.320 -0.014 0.000 0.216 278 A C 1.929 179.447 177.584 -0.111 0.000 1.176 278 A CA 0.893 52.862 52.037 -0.112 0.000 0.628 278 A CB -0.592 18.301 19.000 -0.179 0.000 0.816 278 A HN 0.440 nan 8.150 nan 0.000 0.444 279 F N 0.900 120.736 119.950 -0.189 0.000 2.146 279 F HA -0.125 4.394 4.527 -0.014 0.000 0.298 279 F C 2.261 177.907 175.800 -0.256 0.000 1.096 279 F CA 2.008 59.883 58.000 -0.208 0.000 1.275 279 F CB -0.183 38.697 39.000 -0.201 0.000 1.008 279 F HN 0.346 nan 8.300 nan 0.000 0.480 280 E N -0.018 120.181 120.200 -0.001 0.000 2.070 280 E HA -0.311 4.031 4.350 -0.014 0.000 0.197 280 E C 2.235 178.725 176.600 -0.183 0.000 1.004 280 E CA 1.571 57.916 56.400 -0.092 0.000 0.805 280 E CB -0.297 29.378 29.700 -0.040 0.000 0.744 280 E HN 0.330 nan 8.360 nan 0.000 0.451 281 K N 0.422 120.724 120.400 -0.165 0.000 2.057 281 K HA -0.096 4.215 4.320 -0.014 0.000 0.206 281 K C 2.076 178.540 176.600 -0.226 0.000 1.050 281 K CA 1.115 57.305 56.287 -0.162 0.000 0.935 281 K CB -0.040 32.389 32.500 -0.119 0.000 0.715 281 K HN 0.080 nan 8.250 nan 0.000 0.439 282 A N 0.661 123.285 122.820 -0.326 0.000 1.970 282 A HA -0.088 4.224 4.320 -0.014 0.000 0.216 282 A C 2.010 179.309 177.584 -0.475 0.000 1.170 282 A CA 1.809 53.635 52.037 -0.353 0.000 0.645 282 A CB -0.286 18.476 19.000 -0.397 0.000 0.816 282 A HN 0.512 nan 8.150 nan 0.000 0.447 283 S N -2.388 112.849 115.700 -0.773 0.000 2.470 283 S HA 0.377 4.838 4.470 -0.014 0.000 0.222 283 S C 1.513 175.755 174.600 -0.597 0.000 1.024 283 S CA 1.167 58.627 58.200 -1.232 0.000 0.931 283 S CB -0.226 61.775 63.200 -1.999 0.000 0.791 283 S HN 1.858 nan 8.310 nan 0.000 0.513 284 G N 1.744 110.319 108.800 -0.376 0.000 2.143 284 G HA2 -0.193 3.759 3.960 -0.014 0.000 0.248 284 G HA3 -0.193 3.759 3.960 -0.014 0.000 0.248 284 G C -0.049 174.750 174.900 -0.168 0.000 0.991 284 G CA 0.038 45.022 45.100 -0.194 0.000 0.689 284 G HN 0.546 nan 8.290 nan 0.000 0.522 285 R N -0.222 120.129 120.500 -0.249 0.000 2.778 285 R HA 0.808 5.139 4.340 -0.014 0.000 0.277 285 R C 0.306 176.548 176.300 -0.098 0.000 0.977 285 R CA -0.151 55.854 56.100 -0.158 0.000 0.950 285 R CB 1.422 31.594 30.300 -0.214 0.000 1.165 285 R HN 0.669 nan 8.270 nan 0.000 0.474 286 A N 1.208 124.001 122.820 -0.045 0.000 2.340 286 A HA 0.456 4.768 4.320 -0.014 0.000 0.268 286 A C -0.176 177.407 177.584 -0.001 0.000 1.100 286 A CA -0.455 51.571 52.037 -0.018 0.000 0.803 286 A CB 0.632 19.625 19.000 -0.011 0.000 1.043 286 A HN 0.364 nan 8.150 nan 0.000 0.488 287 V N 4.726 124.653 119.914 0.022 0.000 2.320 287 V HA 0.258 4.370 4.120 -0.014 0.000 0.268 287 V C -2.403 173.752 176.094 0.101 0.000 1.021 287 V CA -1.236 61.089 62.300 0.041 0.000 0.813 287 V CB 0.706 32.538 31.823 0.014 0.000 1.054 287 V HN 0.795 nan 8.190 nan 0.000 0.444 288 P HA 0.344 nan 4.420 nan 0.000 0.271 288 P C -1.109 176.252 177.300 0.101 0.000 1.218 288 P CA 0.111 63.222 63.100 0.018 0.000 0.780 288 P CB 0.315 32.002 31.700 -0.022 0.000 0.901 289 Y N -1.565 118.716 120.300 -0.031 0.000 2.588 289 Y HA 0.772 5.314 4.550 -0.014 0.000 0.343 289 Y C -0.796 175.080 175.900 -0.041 0.000 1.065 289 Y CA -1.638 56.432 58.100 -0.050 0.000 1.038 289 Y CB 1.444 39.857 38.460 -0.078 0.000 1.297 289 Y HN 0.224 nan 8.280 nan 0.000 0.467 290 E N 1.874 122.148 120.200 0.122 0.000 2.187 290 E HA 0.508 4.850 4.350 -0.014 0.000 0.268 290 E C -1.754 174.928 176.600 0.137 0.000 0.896 290 E CA -0.647 55.795 56.400 0.069 0.000 0.766 290 E CB 1.393 31.112 29.700 0.032 0.000 1.142 290 E HN 0.795 nan 8.360 nan 0.000 0.408 291 L N 4.447 125.753 121.223 0.139 0.000 2.361 291 L HA 0.383 4.714 4.340 -0.014 0.000 0.278 291 L C -0.029 176.885 176.870 0.074 0.000 1.113 291 L CA -0.312 54.596 54.840 0.114 0.000 0.849 291 L CB 0.754 42.883 42.059 0.117 0.000 1.155 291 L HN 0.390 nan 8.230 nan 0.000 0.452 292 V N 3.410 123.373 119.914 0.082 0.000 3.139 292 V HA 0.774 4.885 4.120 -0.014 0.000 0.310 292 V C 0.026 176.182 176.094 0.104 0.000 1.260 292 V CA -0.585 61.775 62.300 0.100 0.000 1.064 292 V CB 2.266 34.176 31.823 0.144 0.000 1.160 292 V HN 0.796 nan 8.190 nan 0.000 0.470 293 A N 1.422 124.297 122.820 0.091 0.000 2.425 293 A HA 0.483 4.795 4.320 -0.014 0.000 0.242 293 A C 0.325 177.961 177.584 0.086 0.000 1.077 293 A CA -0.159 51.909 52.037 0.051 0.000 0.781 293 A CB -0.071 18.940 19.000 0.019 0.000 1.020 293 A HN 0.802 nan 8.150 nan 0.000 0.494 294 R N 0.538 121.056 120.500 0.030 0.000 2.640 294 R HA 0.068 4.399 4.340 -0.014 0.000 0.270 294 R C 0.071 176.398 176.300 0.044 0.000 1.024 294 R CA 0.165 56.308 56.100 0.072 0.000 1.085 294 R CB 0.366 30.662 30.300 -0.007 0.000 0.963 294 R HN 0.613 nan 8.270 nan 0.000 0.426 295 R N 4.020 124.558 120.500 0.062 0.000 2.248 295 R HA 0.148 4.479 4.340 -0.014 0.000 0.328 295 R C -1.989 174.298 176.300 -0.022 0.000 1.067 295 R CA -1.737 54.291 56.100 -0.120 0.000 0.924 295 R CB 0.744 30.909 30.300 -0.225 0.000 1.013 295 R HN 0.426 nan 8.270 nan 0.000 0.454 296 P HA -0.070 nan 4.420 nan 0.000 0.264 296 P C 0.598 177.898 177.300 -0.001 0.000 1.183 296 P CA 0.750 63.844 63.100 -0.010 0.000 0.763 296 P CB 0.712 32.394 31.700 -0.030 0.000 0.807 297 G N 1.944 110.760 108.800 0.027 0.000 2.241 297 G HA2 -0.197 3.754 3.960 -0.014 0.000 0.244 297 G HA3 -0.197 3.754 3.960 -0.014 0.000 0.244 297 G C -0.076 174.851 174.900 0.045 0.000 0.998 297 G CA -0.088 45.029 45.100 0.028 0.000 0.621 297 G HN 0.538 nan 8.290 nan 0.000 0.519 298 D N 0.760 121.202 120.400 0.070 0.000 2.390 298 D HA 0.478 5.109 4.640 -0.014 0.000 0.249 298 D C 0.602 176.924 176.300 0.036 0.000 1.144 298 D CA -0.005 54.037 54.000 0.070 0.000 0.880 298 D CB 1.697 42.581 40.800 0.140 0.000 1.182 298 D HN 0.175 nan 8.370 nan 0.000 0.451 299 V N 2.406 122.295 119.914 -0.041 0.000 2.644 299 V HA 0.318 4.429 4.120 -0.014 0.000 0.295 299 V C 1.352 177.253 176.094 -0.322 0.000 1.053 299 V CA -0.163 62.083 62.300 -0.090 0.000 0.987 299 V CB 1.598 33.404 31.823 -0.028 0.000 1.006 299 V HN 0.753 nan 8.190 nan 0.000 0.472 300 A N 3.593 126.200 122.820 -0.356 0.000 1.902 300 A HA -0.028 4.284 4.320 -0.014 0.000 0.217 300 A C 0.912 178.340 177.584 -0.260 0.000 1.181 300 A CA 1.364 53.072 52.037 -0.547 0.000 0.623 300 A CB -0.041 18.877 19.000 -0.137 0.000 0.818 300 A HN 0.828 nan 8.150 nan 0.000 0.443 301 E N -1.432 118.707 120.200 -0.100 0.000 2.321 301 E HA 0.460 4.801 4.350 -0.014 0.000 0.281 301 E C -1.846 174.763 176.600 0.014 0.000 0.910 301 E CA -0.539 55.862 56.400 0.002 0.000 0.770 301 E CB 1.874 31.608 29.700 0.057 0.000 1.225 301 E HN 0.622 nan 8.360 nan 0.000 0.417 302 C N 3.097 122.443 119.300 0.077 0.000 2.947 302 C HA 0.821 5.273 4.460 -0.014 0.000 0.401 302 C C -1.573 173.542 174.990 0.209 0.000 1.019 302 C CA -0.747 58.310 59.018 0.065 0.000 1.230 302 C CB -0.940 26.856 27.740 0.094 0.000 1.644 302 C HN 0.739 nan 8.230 nan 0.000 0.523 303 Y N 0.933 121.259 120.300 0.044 0.000 2.625 303 Y HA 0.903 5.444 4.550 -0.014 0.000 0.338 303 Y C -0.181 175.507 175.900 -0.353 0.000 1.123 303 Y CA -0.696 57.332 58.100 -0.120 0.000 1.046 303 Y CB 0.795 39.159 38.460 -0.159 0.000 1.299 303 Y HN 1.103 nan 8.280 nan 0.000 0.464 304 A N 1.795 124.230 122.820 -0.641 0.000 2.293 304 A HA 0.427 4.739 4.320 -0.014 0.000 0.302 304 A C -0.623 176.742 177.584 -0.365 0.000 1.119 304 A CA -0.728 50.780 52.037 -0.881 0.000 0.823 304 A CB 0.444 18.621 19.000 -1.371 0.000 1.097 304 A HN 0.725 nan 8.150 nan 0.000 0.491 305 N N 1.732 120.242 118.700 -0.317 0.000 2.420 305 N HA 0.299 5.031 4.740 -0.014 0.000 0.249 305 N C -2.128 173.317 175.510 -0.109 0.000 1.033 305 N CA -2.100 50.845 53.050 -0.174 0.000 0.944 305 N CB 1.319 39.701 38.487 -0.176 0.000 1.113 305 N HN 0.277 nan 8.380 nan 0.000 0.502 306 P HA 0.131 nan 4.420 nan 0.000 0.257 306 P C 0.641 177.970 177.300 0.049 0.000 1.281 306 P CA 0.064 63.176 63.100 0.020 0.000 0.826 306 P CB 0.251 31.956 31.700 0.009 0.000 1.237 307 A N 1.298 124.128 122.820 0.016 0.000 1.877 307 A HA -0.067 4.245 4.320 -0.014 0.000 0.216 307 A C 2.406 180.020 177.584 0.050 0.000 1.186 307 A CA 2.043 54.095 52.037 0.025 0.000 0.620 307 A CB -1.428 17.578 19.000 0.010 0.000 0.822 307 A HN 0.247 nan 8.150 nan 0.000 0.443 308 A N -0.191 122.661 122.820 0.053 0.000 1.902 308 A HA 0.161 4.473 4.320 -0.014 0.000 0.217 308 A C 2.517 180.154 177.584 0.089 0.000 1.181 308 A CA 2.133 54.209 52.037 0.064 0.000 0.623 308 A CB -1.048 17.989 19.000 0.061 0.000 0.818 308 A HN 1.083 nan 8.150 nan 0.000 0.443 309 A N -0.081 122.816 122.820 0.127 0.000 1.902 309 A HA 0.129 4.440 4.320 -0.014 0.000 0.217 309 A C 2.515 180.227 177.584 0.215 0.000 1.181 309 A CA 2.192 54.342 52.037 0.189 0.000 0.623 309 A CB -1.053 18.141 19.000 0.324 0.000 0.818 309 A HN 1.083 nan 8.150 nan 0.000 0.443 310 A N -0.413 122.512 122.820 0.175 0.000 1.908 310 A HA -0.209 4.103 4.320 -0.014 0.000 0.218 310 A C 2.084 179.723 177.584 0.092 0.000 1.181 310 A CA 1.918 54.027 52.037 0.119 0.000 0.627 310 A CB -0.506 18.526 19.000 0.054 0.000 0.818 310 A HN 0.702 nan 8.150 nan 0.000 0.445 311 E N -1.218 119.028 120.200 0.076 0.000 2.076 311 E HA -0.109 4.233 4.350 -0.014 0.000 0.190 311 E C 1.885 178.522 176.600 0.062 0.000 0.979 311 E CA 1.477 57.912 56.400 0.058 0.000 0.807 311 E CB -0.009 29.719 29.700 0.047 0.000 0.761 311 E HN 0.535 nan 8.360 nan 0.000 0.454 312 T N 1.312 115.908 114.554 0.070 0.000 2.894 312 T HA 0.004 4.346 4.350 -0.014 0.000 0.258 312 T C 1.810 176.548 174.700 0.064 0.000 1.043 312 T CA 1.204 63.340 62.100 0.060 0.000 1.141 312 T CB -0.024 68.876 68.868 0.053 0.000 0.873 312 T HN 0.415 nan 8.240 nan 0.000 0.449 313 I N -1.831 118.792 120.570 0.087 0.000 4.025 313 I HA 0.576 4.737 4.170 -0.014 0.000 0.336 313 I C 1.183 177.383 176.117 0.140 0.000 1.390 313 I CA -0.186 61.168 61.300 0.091 0.000 1.099 313 I CB -0.082 37.947 38.000 0.049 0.000 1.049 313 I HN 0.285 nan 8.210 nan 0.000 0.394 314 G N 1.536 110.420 108.800 0.140 0.000 2.225 314 G HA2 -0.330 3.621 3.960 -0.014 0.000 0.267 314 G HA3 -0.330 3.621 3.960 -0.014 0.000 0.267 314 G C -0.410 174.605 174.900 0.193 0.000 1.024 314 G CA 0.615 45.795 45.100 0.133 0.000 0.784 314 G HN 0.758 nan 8.290 nan 0.000 0.507 315 W N 0.224 121.530 121.300 0.011 0.000 2.736 315 W HA 0.761 5.413 4.660 -0.013 0.000 0.335 315 W C -0.329 176.196 176.519 0.010 0.000 1.059 315 W CA -1.237 56.114 57.345 0.011 0.000 1.226 315 W CB 1.273 30.740 29.460 0.011 0.000 1.416 315 W HN 0.009 nan 8.180 nan 0.000 0.505 316 K N 3.739 123.650 120.400 -0.815 0.000 2.469 316 K HA 0.640 4.951 4.320 -0.014 0.000 0.254 316 K C -0.806 174.983 176.600 -1.351 0.000 0.939 316 K CA -1.041 54.679 56.287 -0.945 0.000 0.812 316 K CB 2.067 34.317 32.500 -0.416 0.000 1.301 316 K HN 0.549 nan 8.250 nan 0.000 0.433 317 A N 2.199 124.337 122.820 -1.137 0.000 2.488 317 A HA 0.089 4.401 4.320 -0.014 0.000 0.249 317 A C 0.374 177.760 177.584 -0.330 0.000 1.083 317 A CA 0.341 52.016 52.037 -0.603 0.000 0.768 317 A CB 0.106 18.948 19.000 -0.264 0.000 1.017 317 A HN 0.884 nan 8.150 nan 0.000 0.496 318 E N 1.721 121.784 120.200 -0.227 0.000 2.244 318 E HA 0.014 4.356 4.350 -0.014 0.000 0.196 318 E C 0.148 176.692 176.600 -0.092 0.000 0.939 318 E CA 0.135 56.445 56.400 -0.150 0.000 0.884 318 E CB 0.193 29.812 29.700 -0.135 0.000 0.850 318 E HN 0.714 nan 8.360 nan 0.000 0.481 319 R N 2.751 123.203 120.500 -0.080 0.000 2.389 319 R HA 0.062 4.394 4.340 -0.014 0.000 0.295 319 R C -0.293 176.033 176.300 0.044 0.000 1.075 319 R CA -0.300 55.769 56.100 -0.051 0.000 1.005 319 R CB 0.416 30.606 30.300 -0.182 0.000 0.987 319 R HN 0.132 nan 8.270 nan 0.000 0.452 320 D N 2.221 122.648 120.400 0.044 0.000 2.451 320 D HA -0.027 4.605 4.640 -0.014 0.000 0.259 320 D C 0.887 177.230 176.300 0.073 0.000 1.201 320 D CA -0.734 53.308 54.000 0.071 0.000 1.028 320 D CB 0.520 41.347 40.800 0.046 0.000 1.095 320 D HN 0.268 nan 8.370 nan 0.000 0.539 321 L N -0.396 120.836 121.223 0.015 0.000 2.131 321 L HA -0.094 4.238 4.340 -0.014 0.000 0.210 321 L C 2.103 178.915 176.870 -0.097 0.000 1.092 321 L CA 1.916 56.687 54.840 -0.115 0.000 0.759 321 L CB -0.807 40.948 42.059 -0.507 0.000 0.903 321 L HN 0.682 nan 8.230 nan 0.000 0.435 322 E N -0.706 119.448 120.200 -0.076 0.000 2.051 322 E HA -0.309 4.033 4.350 -0.014 0.000 0.192 322 E C 2.315 178.900 176.600 -0.025 0.000 0.991 322 E CA 1.117 57.474 56.400 -0.071 0.000 0.799 322 E CB -0.119 29.547 29.700 -0.056 0.000 0.748 322 E HN 0.328 nan 8.360 nan 0.000 0.449 323 R N 0.365 120.882 120.500 0.029 0.000 2.096 323 R HA -0.076 4.256 4.340 -0.014 0.000 0.235 323 R C 2.134 178.552 176.300 0.197 0.000 1.127 323 R CA 1.752 57.905 56.100 0.088 0.000 0.968 323 R CB -0.359 29.982 30.300 0.069 0.000 0.861 323 R HN 0.278 nan 8.270 nan 0.000 0.440 324 M N -0.871 118.856 119.600 0.212 0.000 2.067 324 M HA -0.230 4.241 4.480 -0.014 0.000 0.260 324 M C 2.428 178.805 176.300 0.128 0.000 1.069 324 M CA 1.974 57.372 55.300 0.164 0.000 1.117 324 M CB -0.450 32.218 32.600 0.113 0.000 1.334 324 M HN 0.215 nan 8.290 nan 0.000 0.407 325 C N 0.309 119.640 119.300 0.052 0.000 2.413 325 C HA -0.148 4.304 4.460 -0.014 0.000 0.277 325 C C 3.099 178.028 174.990 -0.102 0.000 1.228 325 C CA 1.057 60.051 59.018 -0.039 0.000 1.731 325 C CB -1.448 26.153 27.740 -0.232 0.000 2.042 325 C HN 0.671 nan 8.230 nan 0.000 0.468 326 A N 0.688 123.471 122.820 -0.062 0.000 1.908 326 A HA -0.225 4.086 4.320 -0.014 0.000 0.218 326 A C 1.773 179.455 177.584 0.164 0.000 1.181 326 A CA 2.320 54.373 52.037 0.026 0.000 0.627 326 A CB -0.608 18.405 19.000 0.022 0.000 0.818 326 A HN 0.572 nan 8.150 nan 0.000 0.445 327 D N -1.648 118.865 120.400 0.189 0.000 2.144 327 D HA -0.111 4.520 4.640 -0.014 0.000 0.200 327 D C 1.815 178.272 176.300 0.262 0.000 0.978 327 D CA 1.072 55.205 54.000 0.222 0.000 0.833 327 D CB -0.458 40.516 40.800 0.289 0.000 0.961 327 D HN 0.560 nan 8.370 nan 0.000 0.470 328 H N -0.527 118.681 119.070 0.230 0.000 2.389 328 H HA -0.115 4.432 4.556 -0.014 0.000 0.299 328 H C 1.983 177.587 175.328 0.460 0.000 1.081 328 H CA 1.068 57.320 56.048 0.340 0.000 1.345 328 H CB -0.302 29.685 29.762 0.375 0.000 1.393 328 H HN 0.368 nan 8.280 nan 0.000 0.520 329 W N 2.127 123.622 121.300 0.324 0.000 2.388 329 W HA -0.154 4.498 4.660 -0.014 0.000 0.294 329 W C 2.491 179.094 176.519 0.140 0.000 1.212 329 W CA 0.906 58.386 57.345 0.225 0.000 1.271 329 W CB -0.116 29.267 29.460 -0.129 0.000 1.126 329 W HN 0.155 nan 8.180 nan 0.000 0.535 330 R N 0.578 121.124 120.500 0.077 0.000 2.066 330 R HA -0.237 4.094 4.340 -0.014 0.000 0.232 330 R C 2.416 178.682 176.300 -0.058 0.000 1.131 330 R CA 2.083 58.142 56.100 -0.067 0.000 0.955 330 R CB -1.500 28.838 30.300 0.064 0.000 0.851 330 R HN 0.376 nan 8.270 nan 0.000 0.432 331 W N 1.746 122.997 121.300 -0.081 0.000 2.333 331 W HA -0.308 4.344 4.660 -0.014 0.000 0.316 331 W C 1.762 178.177 176.519 -0.173 0.000 1.215 331 W CA 1.905 59.181 57.345 -0.116 0.000 1.278 331 W CB -0.430 28.967 29.460 -0.106 0.000 1.154 331 W HN 0.246 nan 8.180 nan 0.000 0.486 332 Q N 0.815 120.428 119.800 -0.311 0.000 2.045 332 Q HA -0.259 4.073 4.340 -0.014 0.000 0.206 332 Q C 2.231 177.866 176.000 -0.609 0.000 0.991 332 Q CA 2.777 58.304 55.803 -0.461 0.000 0.851 332 Q CB -0.776 27.936 28.738 -0.043 0.000 0.911 332 Q HN 0.397 nan 8.270 nan 0.000 0.418 333 E N -0.553 119.210 120.200 -0.727 0.000 2.077 333 E HA -0.160 4.182 4.350 -0.014 0.000 0.193 333 E C 1.598 177.916 176.600 -0.469 0.000 0.989 333 E CA 1.215 57.209 56.400 -0.677 0.000 0.800 333 E CB -0.117 29.090 29.700 -0.822 0.000 0.746 333 E HN 0.440 nan 8.360 nan 0.000 0.452 334 N N 0.695 119.134 118.700 -0.435 0.000 2.494 334 N HA -0.024 4.707 4.740 -0.014 0.000 0.182 334 N C -0.044 175.219 175.510 -0.412 0.000 1.076 334 N CA 0.534 53.383 53.050 -0.336 0.000 0.908 334 N CB 0.210 38.562 38.487 -0.225 0.000 0.967 334 N HN 0.086 nan 8.380 nan 0.000 0.449 335 N N 0.383 118.704 118.700 -0.632 0.000 2.765 335 N HA 0.146 4.878 4.740 -0.014 0.000 0.277 335 N C -2.139 172.982 175.510 -0.649 0.000 1.750 335 N CA -0.802 51.801 53.050 -0.745 0.000 0.827 335 N CB 1.980 39.655 38.487 -1.353 0.000 1.200 335 N HN 0.118 nan 8.380 nan 0.000 0.494 336 P HA -0.112 nan 4.420 nan 0.000 0.218 336 P C 0.832 177.978 177.300 -0.256 0.000 1.149 336 P CA 1.046 63.960 63.100 -0.311 0.000 0.817 336 P CB 0.374 31.941 31.700 -0.222 0.000 0.785 337 R N -0.578 119.777 120.500 -0.241 0.000 2.313 337 R HA 0.235 4.566 4.340 -0.014 0.000 0.199 337 R C 1.655 177.852 176.300 -0.171 0.000 0.958 337 R CA 0.487 56.489 56.100 -0.163 0.000 1.047 337 R CB -0.711 29.517 30.300 -0.120 0.000 0.955 337 R HN 0.171 nan 8.270 nan 0.000 0.481 338 G N 1.405 110.008 108.800 -0.328 0.000 2.574 338 G HA2 -0.357 3.595 3.960 -0.014 0.000 0.286 338 G HA3 -0.357 3.595 3.960 -0.014 0.000 0.286 338 G C -0.020 174.703 174.900 -0.296 0.000 1.212 338 G CA 0.097 44.988 45.100 -0.349 0.000 0.979 338 G HN 0.150 nan 8.290 nan 0.000 0.557 339 F N 0.000 120.032 119.950 0.136 0.000 2.286 339 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 339 F CA 0.000 58.061 58.000 0.101 0.000 1.383 339 F CB 0.000 39.063 39.000 0.105 0.000 1.145 339 F HN 0.000 nan 8.300 nan 0.000 0.574