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 3nnu_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH TDDEMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.366 176.300 0.110 0.000 0.893 5 R CA 0.000 56.176 56.100 0.127 0.000 0.921 5 R CB 0.000 30.395 30.300 0.157 0.000 0.687 6 P HA 0.212 nan 4.420 nan 0.000 0.274 6 P C -0.631 176.702 177.300 0.055 0.000 1.260 6 P CA -0.232 62.843 63.100 -0.042 0.000 0.793 6 P CB 0.528 32.077 31.700 -0.252 0.000 1.048 7 T N 0.606 115.165 114.554 0.008 0.000 2.897 7 T HA 0.377 4.736 4.350 0.016 0.000 0.294 7 T C -0.143 174.592 174.700 0.060 0.000 1.004 7 T CA 0.239 62.409 62.100 0.115 0.000 1.106 7 T CB -0.031 68.881 68.868 0.074 0.000 0.949 7 T HN 0.151 nan 8.240 nan 0.000 0.520 8 F N 1.997 121.970 119.950 0.037 0.000 2.492 8 F HA 0.591 5.127 4.527 0.015 0.000 0.327 8 F C -0.095 175.779 175.800 0.122 0.000 1.079 8 F CA -1.237 56.774 58.000 0.018 0.000 0.967 8 F CB 1.307 40.283 39.000 -0.039 0.000 1.169 8 F HN 0.607 nan 8.300 nan 0.000 0.472 9 Y N -0.598 119.790 120.300 0.146 0.000 2.576 9 Y HA 0.851 5.410 4.550 0.015 0.000 0.346 9 Y C -1.040 174.947 175.900 0.145 0.000 1.018 9 Y CA -1.635 56.536 58.100 0.118 0.000 1.050 9 Y CB 1.377 39.876 38.460 0.065 0.000 1.280 9 Y HN 0.517 nan 8.280 nan 0.000 0.474 10 R N 1.759 122.357 120.500 0.164 0.000 2.668 10 R HA 0.590 4.939 4.340 0.016 0.000 0.279 10 R C -1.423 174.978 176.300 0.168 0.000 0.976 10 R CA -1.087 55.078 56.100 0.109 0.000 0.978 10 R CB 1.964 32.341 30.300 0.129 0.000 1.133 10 R HN 0.863 nan 8.270 nan 0.000 0.484 11 Q N 1.114 121.009 119.800 0.158 0.000 2.518 11 Q HA 0.092 4.441 4.340 0.016 0.000 0.254 11 Q C -1.784 174.335 176.000 0.198 0.000 0.962 11 Q CA -0.388 55.520 55.803 0.175 0.000 0.982 11 Q CB 2.079 30.918 28.738 0.168 0.000 1.516 11 Q HN 0.620 nan 8.270 nan 0.000 0.426 12 E N 3.711 124.007 120.200 0.159 0.000 2.249 12 E HA 0.502 4.861 4.350 0.016 0.000 0.280 12 E C -1.340 175.337 176.600 0.128 0.000 1.016 12 E CA -0.465 56.037 56.400 0.171 0.000 0.830 12 E CB 0.913 30.687 29.700 0.124 0.000 1.081 12 E HN 0.542 nan 8.360 nan 0.000 0.395 13 L N 4.675 125.994 121.223 0.160 0.000 2.518 13 L HA 0.270 4.619 4.340 0.016 0.000 0.262 13 L C -0.816 176.116 176.870 0.104 0.000 0.982 13 L CA -0.591 54.275 54.840 0.043 0.000 0.873 13 L CB 1.287 43.223 42.059 -0.205 0.000 1.198 13 L HN 0.588 nan 8.230 nan 0.000 0.427 14 N N 2.298 121.041 118.700 0.070 0.000 2.756 14 N HA -0.268 4.481 4.740 0.016 0.000 0.248 14 N C 0.709 176.273 175.510 0.092 0.000 1.062 14 N CA 1.467 54.560 53.050 0.072 0.000 0.696 14 N CB -1.022 37.505 38.487 0.065 0.000 0.946 14 N HN 0.802 nan 8.380 nan 0.000 0.548 15 K N -4.043 116.412 120.400 0.091 0.000 3.407 15 K HA -0.249 4.081 4.320 0.016 0.000 0.312 15 K C 0.448 177.110 176.600 0.104 0.000 1.302 15 K CA 2.088 58.424 56.287 0.082 0.000 0.931 15 K CB -2.509 30.023 32.500 0.053 0.000 1.257 15 K HN 0.673 nan 8.250 nan 0.000 0.454 16 T N 1.241 115.900 114.554 0.175 0.000 2.795 16 T HA 0.675 5.034 4.350 0.016 0.000 0.282 16 T C 0.294 175.168 174.700 0.290 0.000 0.980 16 T CA -0.621 61.607 62.100 0.212 0.000 1.012 16 T CB 1.118 70.197 68.868 0.351 0.000 0.936 16 T HN 0.327 nan 8.240 nan 0.000 0.457 17 I N 3.177 123.842 120.570 0.158 0.000 2.337 17 I HA 0.197 4.376 4.170 0.016 0.000 0.291 17 I C -0.652 175.575 176.117 0.183 0.000 1.046 17 I CA -0.814 60.597 61.300 0.186 0.000 1.324 17 I CB 0.193 38.254 38.000 0.102 0.000 1.409 17 I HN 0.667 nan 8.210 nan 0.000 0.494 18 W N 5.507 126.882 121.300 0.125 0.000 2.349 18 W HA 0.410 5.079 4.660 0.015 0.000 0.309 18 W C 0.503 177.057 176.519 0.058 0.000 1.083 18 W CA -0.595 56.859 57.345 0.181 0.000 1.224 18 W CB 0.839 30.380 29.460 0.136 0.000 1.256 18 W HN 0.430 nan 8.180 nan 0.000 0.461 19 E N 3.392 123.708 120.200 0.193 0.000 2.255 19 E HA 0.435 4.795 4.350 0.016 0.000 0.245 19 E C -1.264 175.316 176.600 -0.032 0.000 0.909 19 E CA -0.504 55.932 56.400 0.060 0.000 0.747 19 E CB 0.808 30.584 29.700 0.127 0.000 1.215 19 E HN 0.338 nan 8.360 nan 0.000 0.424 20 V N 1.627 121.415 119.914 -0.209 0.000 2.769 20 V HA 0.721 4.850 4.120 0.016 0.000 0.312 20 V C -2.707 173.011 176.094 -0.626 0.000 1.061 20 V CA -2.888 59.156 62.300 -0.427 0.000 0.931 20 V CB 1.516 33.230 31.823 -0.182 0.000 1.010 20 V HN 0.459 nan 8.190 nan 0.000 0.433 21 P HA 0.079 nan 4.420 nan 0.000 0.266 21 P C 0.578 177.724 177.300 -0.256 0.000 1.186 21 P CA 0.412 62.980 63.100 -0.886 0.000 0.767 21 P CB 0.375 31.526 31.700 -0.916 0.000 0.820 22 E N 2.605 122.735 120.200 -0.116 0.000 2.265 22 E HA -0.234 4.125 4.350 0.016 0.000 0.196 22 E C 1.846 178.398 176.600 -0.080 0.000 0.996 22 E CA 0.718 57.148 56.400 0.051 0.000 0.832 22 E CB -0.225 29.436 29.700 -0.065 0.000 0.756 22 E HN 0.520 nan 8.360 nan 0.000 0.491 23 R N 0.764 121.091 120.500 -0.287 0.000 2.159 23 R HA -0.142 4.208 4.340 0.016 0.000 0.237 23 R C 0.164 176.190 176.300 -0.456 0.000 1.131 23 R CA 0.937 56.777 56.100 -0.433 0.000 0.982 23 R CB -0.530 29.380 30.300 -0.651 0.000 0.868 23 R HN 0.153 nan 8.270 nan 0.000 0.453 24 Y N 2.231 122.511 120.300 -0.033 0.000 2.425 24 Y HA 0.259 4.818 4.550 0.015 0.000 0.347 24 Y C 0.341 176.335 175.900 0.157 0.000 0.976 24 Y CA -0.833 57.286 58.100 0.031 0.000 1.190 24 Y CB 0.908 39.375 38.460 0.013 0.000 1.136 24 Y HN 0.011 nan 8.280 nan 0.000 0.517 25 Q N 1.513 121.480 119.800 0.278 0.000 2.359 25 Q HA 0.211 4.561 4.340 0.016 0.000 0.275 25 Q C -0.071 176.072 176.000 0.237 0.000 1.082 25 Q CA -1.042 54.911 55.803 0.251 0.000 0.849 25 Q CB 1.809 30.666 28.738 0.197 0.000 1.377 25 Q HN 0.826 nan 8.270 nan 0.000 0.452 26 N N 0.610 119.411 118.700 0.168 0.000 2.738 26 N HA -0.214 4.535 4.740 0.016 0.000 0.249 26 N C -1.101 174.458 175.510 0.081 0.000 1.047 26 N CA -0.297 52.817 53.050 0.108 0.000 0.707 26 N CB -0.494 38.043 38.487 0.082 0.000 0.937 26 N HN 0.275 nan 8.380 nan 0.000 0.545 27 L N 1.298 122.560 121.223 0.066 0.000 2.513 27 L HA 0.127 4.476 4.340 0.016 0.000 0.272 27 L C 0.718 177.533 176.870 -0.092 0.000 1.187 27 L CA 1.025 55.840 54.840 -0.043 0.000 0.895 27 L CB 1.320 43.301 42.059 -0.130 0.000 1.147 27 L HN 0.277 nan 8.230 nan 0.000 0.483 28 S N 5.019 120.654 115.700 -0.108 0.000 2.672 28 S HA 0.666 5.145 4.470 0.016 0.000 0.291 28 S C -2.737 171.789 174.600 -0.125 0.000 1.145 28 S CA -1.499 56.643 58.200 -0.097 0.000 1.013 28 S CB 1.570 64.747 63.200 -0.037 0.000 1.017 28 S HN 0.267 nan 8.310 nan 0.000 0.487 29 P HA 0.072 nan 4.420 nan 0.000 0.265 29 P C 0.612 177.891 177.300 -0.034 0.000 1.193 29 P CA -0.159 62.875 63.100 -0.111 0.000 0.765 29 P CB 0.718 32.372 31.700 -0.076 0.000 0.823 30 V N 0.769 120.690 119.914 0.011 0.000 3.398 30 V HA 0.663 4.792 4.120 0.016 0.000 0.298 30 V C 0.342 176.468 176.094 0.052 0.000 1.496 30 V CA 0.566 62.890 62.300 0.041 0.000 1.044 30 V CB 0.145 32.017 31.823 0.081 0.000 0.880 30 V HN 0.635 nan 8.190 nan 0.000 0.443 31 G N -0.641 108.210 108.800 0.086 0.000 2.473 31 G HA2 0.514 4.483 3.960 0.016 0.000 0.298 31 G HA3 0.514 4.483 3.960 0.016 0.000 0.298 31 G C -1.528 173.446 174.900 0.123 0.000 1.575 31 G CA 0.293 45.446 45.100 0.089 0.000 0.846 31 G HN 0.525 nan 8.290 nan 0.000 0.585 32 S N -0.892 114.856 115.700 0.079 0.000 2.627 32 S HA 0.995 5.475 4.470 0.016 0.000 0.283 32 S C 0.012 174.640 174.600 0.047 0.000 1.127 32 S CA 0.426 58.674 58.200 0.079 0.000 0.863 32 S CB 1.896 65.134 63.200 0.062 0.000 1.121 32 S HN 2.347 nan 8.310 nan 0.000 0.479 33 G N 0.214 109.033 108.800 0.033 0.000 2.356 33 G HA2 0.552 4.521 3.960 0.016 0.000 0.294 33 G HA3 0.552 4.521 3.960 0.016 0.000 0.294 33 G C 0.308 175.183 174.900 -0.041 0.000 1.423 33 G CA 0.086 45.183 45.100 -0.005 0.000 0.806 33 G HN 1.117 nan 8.290 nan 0.000 0.527 34 A N -0.953 121.793 122.820 -0.124 0.000 2.015 34 A HA 0.133 4.462 4.320 0.016 0.000 0.219 34 A C 1.528 178.986 177.584 -0.210 0.000 1.163 34 A CA 1.627 53.537 52.037 -0.212 0.000 0.646 34 A CB -0.446 18.341 19.000 -0.356 0.000 0.806 34 A HN 0.684 nan 8.150 nan 0.000 0.448 35 Y N -1.250 119.012 120.300 -0.065 0.000 2.462 35 Y HA 0.396 4.956 4.550 0.016 0.000 0.261 35 Y C 1.320 177.149 175.900 -0.119 0.000 1.146 35 Y CA 0.060 58.096 58.100 -0.108 0.000 1.283 35 Y CB 0.587 38.953 38.460 -0.156 0.000 1.090 35 Y HN 0.479 nan 8.280 nan 0.000 0.526 36 G N -0.476 108.351 108.800 0.045 0.000 2.320 36 G HA2 0.361 4.330 3.960 0.016 0.000 0.297 36 G HA3 0.361 4.330 3.960 0.016 0.000 0.297 36 G C -1.575 173.347 174.900 0.037 0.000 1.344 36 G CA -0.535 44.551 45.100 -0.023 0.000 0.851 36 G HN 0.012 nan 8.290 nan 0.000 0.567 37 S N -1.778 113.962 115.700 0.067 0.000 2.588 37 S HA 0.865 5.344 4.470 0.016 0.000 0.275 37 S C -1.039 173.782 174.600 0.369 0.000 1.130 37 S CA -0.830 57.507 58.200 0.228 0.000 0.855 37 S CB 2.049 65.435 63.200 0.311 0.000 1.116 37 S HN 1.421 nan 8.310 nan 0.000 0.472 38 V N 0.156 120.277 119.914 0.344 0.000 2.823 38 V HA 0.679 4.808 4.120 0.016 0.000 0.312 38 V C -0.570 175.610 176.094 0.143 0.000 1.072 38 V CA -0.585 61.893 62.300 0.297 0.000 0.937 38 V CB 1.555 33.528 31.823 0.250 0.000 1.013 38 V HN 1.185 nan 8.190 nan 0.000 0.430 39 C N 2.347 121.659 119.300 0.020 0.000 2.712 39 C HA 0.857 5.326 4.460 0.016 0.000 0.308 39 C C 0.632 175.602 174.990 -0.034 0.000 1.201 39 C CA -0.789 58.131 59.018 -0.163 0.000 1.554 39 C CB 1.495 28.920 27.740 -0.525 0.000 2.117 39 C HN 1.068 nan 8.230 nan 0.000 0.480 40 A N 1.834 124.647 122.820 -0.013 0.000 2.371 40 A HA 0.838 5.167 4.320 0.016 0.000 0.257 40 A C 0.029 177.637 177.584 0.040 0.000 1.089 40 A CA 0.322 52.381 52.037 0.037 0.000 0.794 40 A CB 0.343 19.375 19.000 0.053 0.000 1.029 40 A HN 1.655 nan 8.150 nan 0.000 0.488 41 A N 0.577 123.458 122.820 0.100 0.000 2.602 41 A HA 0.703 5.032 4.320 0.016 0.000 0.290 41 A C -1.411 176.329 177.584 0.260 0.000 1.114 41 A CA -0.454 51.683 52.037 0.166 0.000 0.683 41 A CB 0.774 19.876 19.000 0.169 0.000 1.281 41 A HN 1.525 nan 8.150 nan 0.000 0.416 42 F N 1.128 121.154 119.950 0.127 0.000 2.458 42 F HA 0.590 5.127 4.527 0.016 0.000 0.336 42 F C -0.568 175.311 175.800 0.133 0.000 1.114 42 F CA -0.755 57.309 58.000 0.107 0.000 0.987 42 F CB 1.598 40.633 39.000 0.060 0.000 1.130 42 F HN 0.520 nan 8.300 nan 0.000 0.458 43 D N 3.846 123.882 120.400 -0.608 0.000 2.443 43 D HA 0.121 4.771 4.640 0.016 0.000 0.221 43 D C 1.161 176.947 176.300 -0.857 0.000 1.097 43 D CA -0.007 53.694 54.000 -0.498 0.000 0.865 43 D CB 1.155 41.849 40.800 -0.178 0.000 1.034 43 D HN 0.674 nan 8.370 nan 0.000 0.511 44 T N 1.137 115.325 114.554 -0.611 0.000 2.929 44 T HA -0.164 4.196 4.350 0.016 0.000 0.271 44 T C 1.577 176.115 174.700 -0.270 0.000 1.085 44 T CA 0.685 62.569 62.100 -0.360 0.000 1.125 44 T CB 0.023 68.832 68.868 -0.099 0.000 0.874 44 T HN 0.215 nan 8.240 nan 0.000 0.494 45 K N 1.366 121.581 120.400 -0.307 0.000 2.167 45 K HA -0.038 4.292 4.320 0.016 0.000 0.203 45 K C 2.222 178.723 176.600 -0.165 0.000 1.052 45 K CA 1.725 57.885 56.287 -0.212 0.000 0.956 45 K CB -0.258 32.104 32.500 -0.230 0.000 0.735 45 K HN 0.668 nan 8.250 nan 0.000 0.451 46 T N -4.848 109.585 114.554 -0.203 0.000 2.959 46 T HA 0.209 4.569 4.350 0.016 0.000 0.254 46 T C 1.160 175.788 174.700 -0.119 0.000 1.003 46 T CA 0.669 62.693 62.100 -0.126 0.000 0.950 46 T CB 0.626 69.434 68.868 -0.100 0.000 1.090 46 T HN 0.232 nan 8.240 nan 0.000 0.503 47 G N 1.639 110.290 108.800 -0.247 0.000 2.148 47 G HA2 -0.199 3.770 3.960 0.016 0.000 0.254 47 G HA3 -0.199 3.770 3.960 0.016 0.000 0.254 47 G C -0.132 174.739 174.900 -0.049 0.000 0.981 47 G CA 0.282 45.300 45.100 -0.137 0.000 0.670 47 G HN 0.647 nan 8.290 nan 0.000 0.528 48 L N 0.767 121.889 121.223 -0.169 0.000 2.325 48 L HA 0.570 4.919 4.340 0.016 0.000 0.279 48 L C 0.879 177.768 176.870 0.033 0.000 1.054 48 L CA -1.262 53.580 54.840 0.003 0.000 0.804 48 L CB 0.918 42.967 42.059 -0.017 0.000 1.200 48 L HN -0.020 nan 8.230 nan 0.000 0.436 49 R N 2.582 123.199 120.500 0.196 0.000 2.401 49 R HA 0.350 4.699 4.340 0.016 0.000 0.299 49 R C -0.468 175.914 176.300 0.137 0.000 1.064 49 R CA -0.223 56.009 56.100 0.221 0.000 1.000 49 R CB 0.837 31.264 30.300 0.212 0.000 0.973 49 R HN 0.505 nan 8.270 nan 0.000 0.438 50 V N -1.244 118.740 119.914 0.117 0.000 3.001 50 V HA 0.906 5.035 4.120 0.016 0.000 0.314 50 V C -0.256 175.873 176.094 0.058 0.000 1.099 50 V CA -1.323 61.015 62.300 0.064 0.000 0.989 50 V CB 2.134 33.981 31.823 0.040 0.000 1.040 50 V HN 0.758 nan 8.190 nan 0.000 0.434 51 A N 2.255 125.089 122.820 0.025 0.000 2.305 51 A HA 0.870 5.200 4.320 0.016 0.000 0.322 51 A C -0.578 176.994 177.584 -0.021 0.000 1.187 51 A CA -0.655 51.390 52.037 0.014 0.000 0.825 51 A CB 1.415 20.414 19.000 -0.000 0.000 1.164 51 A HN 1.488 nan 8.150 nan 0.000 0.498 52 V N 2.583 122.518 119.914 0.036 0.000 2.443 52 V HA 0.385 4.515 4.120 0.016 0.000 0.293 52 V C -0.041 176.193 176.094 0.233 0.000 1.021 52 V CA -0.692 61.662 62.300 0.089 0.000 0.848 52 V CB 1.405 33.347 31.823 0.198 0.000 0.998 52 V HN 0.910 nan 8.190 nan 0.000 0.424 53 K N 4.279 124.712 120.400 0.056 0.000 2.240 53 K HA 0.418 4.748 4.320 0.016 0.000 0.271 53 K C -0.309 176.172 176.600 -0.198 0.000 1.018 53 K CA -0.614 55.674 56.287 0.002 0.000 0.874 53 K CB 0.974 33.400 32.500 -0.124 0.000 1.098 53 K HN 0.659 nan 8.250 nan 0.000 0.458 54 K N 6.332 126.505 120.400 -0.378 0.000 2.253 54 K HA 0.207 4.537 4.320 0.016 0.000 0.277 54 K C -0.538 175.703 176.600 -0.598 0.000 1.053 54 K CA -0.514 55.218 56.287 -0.924 0.000 0.892 54 K CB 0.601 32.120 32.500 -1.636 0.000 1.102 54 K HN 0.618 nan 8.250 nan 0.000 0.469 55 L N 3.037 123.917 121.223 -0.572 0.000 2.410 55 L HA 0.042 4.392 4.340 0.016 0.000 0.273 55 L C 0.635 177.277 176.870 -0.380 0.000 1.152 55 L CA -0.121 54.484 54.840 -0.392 0.000 0.855 55 L CB 1.247 43.079 42.059 -0.378 0.000 1.129 55 L HN 0.628 nan 8.230 nan 0.000 0.463 56 S N 5.397 120.963 115.700 -0.224 0.000 2.422 56 S HA 0.206 4.686 4.470 0.016 0.000 0.283 56 S C 0.499 175.014 174.600 -0.143 0.000 1.163 56 S CA -0.445 57.651 58.200 -0.173 0.000 1.054 56 S CB -0.145 63.006 63.200 -0.081 0.000 0.967 56 S HN 0.660 nan 8.310 nan 0.000 0.499 57 R N 3.339 123.710 120.500 -0.216 0.000 3.127 57 R HA -0.097 4.252 4.340 0.016 0.000 0.247 57 R C -2.033 174.096 176.300 -0.286 0.000 0.896 57 R CA 0.571 56.532 56.100 -0.231 0.000 0.624 57 R CB -1.149 29.028 30.300 -0.206 0.000 1.154 57 R HN 0.614 nan 8.270 nan 0.000 0.474 58 P HA -0.159 nan 4.420 nan 0.000 0.225 58 P C 0.345 177.161 177.300 -0.806 0.000 1.148 58 P CA 1.398 64.048 63.100 -0.750 0.000 0.779 58 P CB 0.111 31.072 31.700 -1.232 0.000 0.780 59 F N -0.528 119.377 119.950 -0.075 0.000 2.850 59 F HA 0.259 4.795 4.527 0.015 0.000 0.329 59 F C 1.987 177.743 175.800 -0.072 0.000 1.182 59 F CA -0.646 57.330 58.000 -0.040 0.000 1.270 59 F CB -0.169 38.798 39.000 -0.056 0.000 0.979 59 F HN -0.124 nan 8.300 nan 0.000 0.506 60 Q N 0.412 120.156 119.800 -0.093 0.000 2.187 60 Q HA 0.025 4.375 4.340 0.016 0.000 0.199 60 Q C 0.936 176.874 176.000 -0.104 0.000 0.957 60 Q CA 1.130 56.834 55.803 -0.165 0.000 0.857 60 Q CB 0.026 28.555 28.738 -0.348 0.000 0.929 60 Q HN 0.317 nan 8.270 nan 0.000 0.453 61 S N -1.717 113.946 115.700 -0.062 0.000 2.745 61 S HA 0.438 4.918 4.470 0.016 0.000 0.306 61 S C 0.664 175.359 174.600 0.159 0.000 1.137 61 S CA -0.913 57.329 58.200 0.071 0.000 0.900 61 S CB 0.642 63.910 63.200 0.114 0.000 1.176 61 S HN 0.178 nan 8.310 nan 0.000 0.520 62 I N 0.332 120.996 120.570 0.157 0.000 2.286 62 I HA -0.053 4.127 4.170 0.016 0.000 0.245 62 I C 1.947 178.113 176.117 0.080 0.000 1.104 62 I CA 0.963 62.374 61.300 0.185 0.000 1.397 62 I CB -0.280 37.845 38.000 0.209 0.000 1.072 62 I HN 0.596 nan 8.210 nan 0.000 0.417 63 I N 0.039 120.661 120.570 0.087 0.000 2.226 63 I HA -0.323 3.857 4.170 0.016 0.000 0.245 63 I C 2.382 178.485 176.117 -0.025 0.000 1.100 63 I CA 1.680 62.990 61.300 0.017 0.000 1.374 63 I CB -0.478 37.557 38.000 0.057 0.000 1.057 63 I HN 0.174 nan 8.210 nan 0.000 0.413 64 H N 0.020 119.076 119.070 -0.025 0.000 2.267 64 H HA -0.148 4.417 4.556 0.016 0.000 0.297 64 H C 2.276 177.544 175.328 -0.100 0.000 1.080 64 H CA 1.901 57.917 56.048 -0.053 0.000 1.278 64 H CB -0.507 29.244 29.762 -0.019 0.000 1.365 64 H HN 0.335 nan 8.280 nan 0.000 0.489 65 A N 0.675 123.583 122.820 0.147 0.000 1.917 65 A HA -0.280 4.049 4.320 0.016 0.000 0.219 65 A C 2.182 179.732 177.584 -0.057 0.000 1.182 65 A CA 2.132 54.311 52.037 0.235 0.000 0.633 65 A CB -0.513 18.739 19.000 0.421 0.000 0.819 65 A HN 0.413 nan 8.150 nan 0.000 0.448 66 K N -1.015 119.109 120.400 -0.460 0.000 2.167 66 K HA -0.045 4.285 4.320 0.016 0.000 0.203 66 K C 2.316 178.721 176.600 -0.326 0.000 1.052 66 K CA 0.977 56.767 56.287 -0.829 0.000 0.956 66 K CB -0.119 31.752 32.500 -1.049 0.000 0.735 66 K HN 0.419 nan 8.250 nan 0.000 0.451 67 R N -0.153 120.197 120.500 -0.250 0.000 2.092 67 R HA -0.077 4.272 4.340 0.016 0.000 0.231 67 R C 1.835 178.012 176.300 -0.205 0.000 1.119 67 R CA 1.881 57.836 56.100 -0.242 0.000 0.970 67 R CB -0.087 29.988 30.300 -0.374 0.000 0.864 67 R HN 0.156 nan 8.270 nan 0.000 0.440 68 T N -0.332 114.128 114.554 -0.157 0.000 2.770 68 T HA -0.158 4.201 4.350 0.016 0.000 0.263 68 T C 1.253 175.952 174.700 -0.002 0.000 1.039 68 T CA 1.294 63.326 62.100 -0.113 0.000 1.142 68 T CB -0.425 68.353 68.868 -0.150 0.000 0.868 68 T HN 0.309 nan 8.240 nan 0.000 0.435 69 Y N 2.302 122.574 120.300 -0.047 0.000 2.097 69 Y HA -0.168 4.391 4.550 0.016 0.000 0.282 69 Y C 2.689 178.474 175.900 -0.192 0.000 1.152 69 Y CA 1.643 59.703 58.100 -0.068 0.000 1.136 69 Y CB -0.289 38.151 38.460 -0.033 0.000 0.975 69 Y HN -0.028 nan 8.280 nan 0.000 0.498 70 R N 0.362 120.743 120.500 -0.198 0.000 2.080 70 R HA -0.264 4.086 4.340 0.016 0.000 0.236 70 R C 2.406 178.621 176.300 -0.142 0.000 1.137 70 R CA 2.165 58.186 56.100 -0.132 0.000 0.943 70 R CB -0.527 29.828 30.300 0.092 0.000 0.846 70 R HN 0.576 nan 8.270 nan 0.000 0.431 71 E N 0.017 120.129 120.200 -0.148 0.000 2.058 71 E HA -0.239 4.120 4.350 0.016 0.000 0.194 71 E C 1.995 178.508 176.600 -0.145 0.000 0.997 71 E CA 1.394 57.707 56.400 -0.146 0.000 0.801 71 E CB -0.143 29.453 29.700 -0.174 0.000 0.746 71 E HN 0.244 nan 8.360 nan 0.000 0.450 72 L N 1.435 122.557 121.223 -0.169 0.000 1.989 72 L HA -0.209 4.140 4.340 0.016 0.000 0.211 72 L C 2.310 179.089 176.870 -0.153 0.000 1.071 72 L CA 1.817 56.565 54.840 -0.153 0.000 0.749 72 L CB -0.722 41.263 42.059 -0.123 0.000 0.890 72 L HN 0.095 nan 8.230 nan 0.000 0.431 73 R N -0.474 119.853 120.500 -0.288 0.000 2.096 73 R HA -0.159 4.190 4.340 0.016 0.000 0.240 73 R C 2.365 178.709 176.300 0.073 0.000 1.139 73 R CA 1.738 57.730 56.100 -0.180 0.000 0.952 73 R CB -1.155 28.876 30.300 -0.448 0.000 0.854 73 R HN 0.421 nan 8.270 nan 0.000 0.436 74 L N 0.496 121.732 121.223 0.021 0.000 2.012 74 L HA -0.201 4.149 4.340 0.016 0.000 0.210 74 L C 2.560 179.433 176.870 0.005 0.000 1.073 74 L CA 1.276 56.099 54.840 -0.028 0.000 0.748 74 L CB -0.401 41.617 42.059 -0.069 0.000 0.891 74 L HN 0.157 nan 8.230 nan 0.000 0.431 75 L N -0.721 120.493 121.223 -0.016 0.000 2.056 75 L HA -0.208 4.142 4.340 0.016 0.000 0.207 75 L C 2.588 179.492 176.870 0.057 0.000 1.078 75 L CA 1.245 56.081 54.840 -0.008 0.000 0.749 75 L CB -0.410 41.607 42.059 -0.069 0.000 0.901 75 L HN 0.203 nan 8.230 nan 0.000 0.433 76 K N -1.015 119.434 120.400 0.081 0.000 2.211 76 K HA -0.247 4.082 4.320 0.016 0.000 0.204 76 K C 1.972 178.692 176.600 0.200 0.000 1.047 76 K CA 1.412 57.804 56.287 0.175 0.000 0.935 76 K CB -0.168 32.437 32.500 0.176 0.000 0.728 76 K HN 0.323 nan 8.250 nan 0.000 0.452 77 H N -0.237 118.895 119.070 0.103 0.000 2.415 77 H HA 0.116 4.681 4.556 0.015 0.000 0.297 77 H C 0.177 175.587 175.328 0.136 0.000 1.048 77 H CA 0.381 56.500 56.048 0.119 0.000 1.365 77 H CB 0.334 30.154 29.762 0.096 0.000 1.421 77 H HN -0.103 nan 8.280 nan 0.000 0.533 78 M N 2.018 121.708 119.600 0.151 0.000 2.364 78 M HA 0.076 4.566 4.480 0.016 0.000 0.342 78 M C -0.638 175.713 176.300 0.084 0.000 1.601 78 M CA 0.845 56.255 55.300 0.182 0.000 1.156 78 M CB -0.104 32.572 32.600 0.126 0.000 1.912 78 M HN 0.191 nan 8.290 nan 0.000 0.460 79 K N 2.973 123.408 120.400 0.058 0.000 2.687 79 K HA 0.378 4.707 4.320 0.016 0.000 0.197 79 K C -1.155 175.295 176.600 -0.250 0.000 1.049 79 K CA -0.330 55.925 56.287 -0.053 0.000 1.030 79 K CB 1.083 33.578 32.500 -0.009 0.000 1.261 79 K HN 0.631 nan 8.250 nan 0.000 0.565 80 H N -0.409 118.393 119.070 -0.447 0.000 3.038 80 H HA 0.136 4.700 4.556 0.014 0.000 0.362 80 H C 0.328 175.467 175.328 -0.315 0.000 1.167 80 H CA -0.512 55.186 56.048 -0.584 0.000 1.197 80 H CB 1.449 30.506 29.762 -1.175 0.000 1.840 80 H HN 0.333 nan 8.280 nan 0.000 0.540 81 E N 2.102 121.949 120.200 -0.589 0.000 2.171 81 E HA -0.205 4.155 4.350 0.016 0.000 0.197 81 E C 0.210 176.708 176.600 -0.170 0.000 0.997 81 E CA 1.512 57.706 56.400 -0.343 0.000 0.810 81 E CB 0.004 29.492 29.700 -0.353 0.000 0.738 81 E HN 0.573 nan 8.360 nan 0.000 0.467 82 N N -0.037 118.676 118.700 0.022 0.000 2.251 82 N HA 0.090 4.839 4.740 0.016 0.000 0.217 82 N C -1.158 174.372 175.510 0.032 0.000 1.124 82 N CA -0.192 52.888 53.050 0.051 0.000 0.843 82 N CB 1.211 39.726 38.487 0.046 0.000 1.024 82 N HN -0.152 nan 8.380 nan 0.000 0.501 83 V N 0.908 120.840 119.914 0.030 0.000 2.789 83 V HA 0.310 4.439 4.120 0.016 0.000 0.311 83 V C -0.038 176.053 176.094 -0.005 0.000 1.073 83 V CA -1.229 61.068 62.300 -0.006 0.000 0.921 83 V CB 2.375 34.189 31.823 -0.016 0.000 1.009 83 V HN 0.035 nan 8.190 nan 0.000 0.426 84 I N 3.130 123.702 120.570 0.004 0.000 2.826 84 I HA 0.404 4.583 4.170 0.016 0.000 0.295 84 I C 0.861 176.992 176.117 0.023 0.000 1.213 84 I CA 1.325 62.631 61.300 0.010 0.000 1.436 84 I CB 0.351 38.344 38.000 -0.012 0.000 1.348 84 I HN 0.809 nan 8.210 nan 0.000 0.570 85 G N 6.648 115.481 108.800 0.055 0.000 2.489 85 G HA2 0.537 4.507 3.960 0.016 0.000 0.327 85 G HA3 0.537 4.507 3.960 0.016 0.000 0.327 85 G C -1.478 173.462 174.900 0.066 0.000 1.189 85 G CA -0.873 44.268 45.100 0.069 0.000 0.962 85 G HN 0.581 nan 8.290 nan 0.000 0.486 86 L N 1.278 122.546 121.223 0.075 0.000 2.283 86 L HA 0.373 4.723 4.340 0.016 0.000 0.287 86 L C 1.185 178.133 176.870 0.130 0.000 1.073 86 L CA -0.234 54.621 54.840 0.024 0.000 0.822 86 L CB 0.783 42.812 42.059 -0.049 0.000 1.186 86 L HN 0.540 nan 8.230 nan 0.000 0.436 87 L N 2.641 123.890 121.223 0.043 0.000 2.179 87 L HA 0.143 4.492 4.340 0.016 0.000 0.208 87 L C 0.126 177.146 176.870 0.249 0.000 1.096 87 L CA 0.681 55.590 54.840 0.116 0.000 0.779 87 L CB -0.101 41.939 42.059 -0.032 0.000 0.922 87 L HN 0.649 nan 8.230 nan 0.000 0.443 88 D N -2.094 118.279 120.400 -0.044 0.000 2.648 88 D HA 0.395 5.045 4.640 0.016 0.000 0.244 88 D C -1.669 174.364 176.300 -0.445 0.000 1.244 88 D CA -0.230 53.705 54.000 -0.108 0.000 0.772 88 D CB 2.543 43.502 40.800 0.266 0.000 1.379 88 D HN -0.287 nan 8.370 nan 0.000 0.428 89 V N 3.002 122.656 119.914 -0.435 0.000 2.733 89 V HA 0.878 5.008 4.120 0.016 0.000 0.306 89 V C -1.673 174.449 176.094 0.047 0.000 1.084 89 V CA -0.498 61.624 62.300 -0.298 0.000 0.905 89 V CB 1.184 32.767 31.823 -0.400 0.000 1.010 89 V HN 0.521 nan 8.190 nan 0.000 0.424 90 F N 2.698 122.715 119.950 0.112 0.000 2.643 90 F HA 0.930 5.466 4.527 0.015 0.000 0.314 90 F C -0.638 175.382 175.800 0.366 0.000 1.096 90 F CA -0.709 57.430 58.000 0.232 0.000 0.953 90 F CB 1.823 40.966 39.000 0.239 0.000 1.345 90 F HN 0.557 nan 8.300 nan 0.000 0.468 91 T N 0.829 115.784 114.554 0.669 0.000 2.912 91 T HA 0.490 4.849 4.350 0.016 0.000 0.299 91 T C -2.388 172.504 174.700 0.321 0.000 1.052 91 T CA -1.873 60.582 62.100 0.592 0.000 0.996 91 T CB 1.848 71.116 68.868 0.666 0.000 1.070 91 T HN 0.456 nan 8.240 nan 0.000 0.465 92 P HA 0.118 nan 4.420 nan 0.000 0.221 92 P C 0.208 177.316 177.300 -0.319 0.000 1.145 92 P CA 0.399 63.116 63.100 -0.639 0.000 0.795 92 P CB -0.137 31.386 31.700 -0.294 0.000 0.775 93 A N 0.326 123.162 122.820 0.027 0.000 2.511 93 A HA 0.057 4.386 4.320 0.016 0.000 0.242 93 A C 1.425 179.065 177.584 0.094 0.000 1.069 93 A CA 0.141 52.241 52.037 0.105 0.000 0.763 93 A CB 0.150 19.324 19.000 0.291 0.000 1.001 93 A HN -0.020 nan 8.150 nan 0.000 0.498 94 R N 0.411 120.943 120.500 0.053 0.000 2.290 94 R HA 0.085 4.435 4.340 0.016 0.000 0.197 94 R C 0.313 176.671 176.300 0.095 0.000 0.913 94 R CA 1.114 57.252 56.100 0.064 0.000 1.040 94 R CB -0.064 30.253 30.300 0.028 0.000 0.992 94 R HN 0.921 nan 8.270 nan 0.000 0.500 95 S N -1.563 114.166 115.700 0.048 0.000 2.625 95 S HA 0.157 4.636 4.470 0.016 0.000 0.271 95 S C 0.498 174.880 174.600 -0.363 0.000 1.161 95 S CA -0.844 57.328 58.200 -0.047 0.000 0.820 95 S CB 1.065 64.239 63.200 -0.043 0.000 1.137 95 S HN -0.046 nan 8.310 nan 0.000 0.470 96 L N 1.364 122.192 121.223 -0.657 0.000 2.042 96 L HA 0.039 4.389 4.340 0.016 0.000 0.210 96 L C 2.183 178.867 176.870 -0.311 0.000 1.076 96 L CA 2.259 56.607 54.840 -0.819 0.000 0.749 96 L CB -1.307 40.411 42.059 -0.568 0.000 0.893 96 L HN 0.853 nan 8.230 nan 0.000 0.432 97 E N -0.002 120.087 120.200 -0.185 0.000 2.085 97 E HA -0.243 4.116 4.350 0.016 0.000 0.194 97 E C 2.220 178.788 176.600 -0.054 0.000 0.994 97 E CA 1.700 58.043 56.400 -0.094 0.000 0.801 97 E CB -0.288 29.373 29.700 -0.066 0.000 0.743 97 E HN 0.605 nan 8.360 nan 0.000 0.453 98 E N -0.702 119.473 120.200 -0.040 0.000 2.208 98 E HA -0.067 4.293 4.350 0.016 0.000 0.193 98 E C -0.104 176.540 176.600 0.073 0.000 0.988 98 E CA -0.168 56.239 56.400 0.011 0.000 0.828 98 E CB -0.041 29.671 29.700 0.020 0.000 0.763 98 E HN 0.112 nan 8.360 nan 0.000 0.478 99 F N 1.576 121.447 119.950 -0.131 0.000 2.546 99 F HA -0.029 4.508 4.527 0.016 0.000 0.388 99 F C 0.558 176.394 175.800 0.059 0.000 1.051 99 F CA 0.443 58.411 58.000 -0.054 0.000 1.130 99 F CB 0.155 39.017 39.000 -0.230 0.000 1.044 99 F HN -0.106 nan 8.300 nan 0.000 0.553 100 N N 3.233 121.842 118.700 -0.151 0.000 2.036 100 N HA 0.058 4.808 4.740 0.016 0.000 0.228 100 N C -1.311 174.076 175.510 -0.205 0.000 1.368 100 N CA -0.019 52.954 53.050 -0.127 0.000 0.846 100 N CB 0.558 39.021 38.487 -0.041 0.000 1.145 100 N HN 0.498 nan 8.380 nan 0.000 0.502 101 D N 0.171 120.423 120.400 -0.247 0.000 2.753 101 D HA 0.384 5.034 4.640 0.016 0.000 0.224 101 D C -0.868 175.359 176.300 -0.121 0.000 1.213 101 D CA -0.212 53.645 54.000 -0.239 0.000 0.833 101 D CB 3.343 44.079 40.800 -0.107 0.000 1.607 101 D HN -0.342 nan 8.370 nan 0.000 0.463 102 V N 2.097 121.837 119.914 -0.290 0.000 2.623 102 V HA 0.418 4.548 4.120 0.016 0.000 0.304 102 V C -1.353 174.499 176.094 -0.403 0.000 1.054 102 V CA -0.685 61.535 62.300 -0.133 0.000 0.882 102 V CB 1.531 33.282 31.823 -0.121 0.000 1.002 102 V HN 0.414 nan 8.190 nan 0.000 0.424 103 Y N 4.490 124.514 120.300 -0.461 0.000 2.409 103 Y HA 0.755 5.314 4.550 0.015 0.000 0.343 103 Y C -0.196 175.283 175.900 -0.702 0.000 0.973 103 Y CA -0.950 56.723 58.100 -0.711 0.000 1.064 103 Y CB 1.865 39.577 38.460 -1.246 0.000 1.207 103 Y HN 0.422 nan 8.280 nan 0.000 0.452 104 L N 3.646 124.660 121.223 -0.347 0.000 2.346 104 L HA 0.786 5.135 4.340 0.016 0.000 0.276 104 L C -1.016 175.705 176.870 -0.247 0.000 1.006 104 L CA -1.083 53.577 54.840 -0.300 0.000 0.817 104 L CB 1.808 43.721 42.059 -0.243 0.000 1.272 104 L HN 0.307 nan 8.230 nan 0.000 0.421 105 V N 1.224 121.000 119.914 -0.230 0.000 2.487 105 V HA 0.666 4.795 4.120 0.016 0.000 0.298 105 V C 0.100 176.118 176.094 -0.126 0.000 1.028 105 V CA -0.407 61.791 62.300 -0.169 0.000 0.860 105 V CB 1.834 33.561 31.823 -0.160 0.000 0.991 105 V HN 0.922 nan 8.190 nan 0.000 0.427 106 T N 0.332 114.825 114.554 -0.101 0.000 2.887 106 T HA 0.511 4.870 4.350 0.016 0.000 0.292 106 T C -0.292 174.383 174.700 -0.041 0.000 1.087 106 T CA -0.788 61.274 62.100 -0.064 0.000 1.009 106 T CB 1.452 70.290 68.868 -0.051 0.000 1.203 106 T HN 0.576 nan 8.240 nan 0.000 0.518 107 H N 0.551 119.624 119.070 0.006 0.000 2.972 107 H HA 0.133 4.698 4.556 0.015 0.000 0.343 107 H C 0.010 175.353 175.328 0.024 0.000 1.054 107 H CA -0.079 55.983 56.048 0.023 0.000 1.412 107 H CB 0.657 30.431 29.762 0.021 0.000 1.385 107 H HN 0.435 nan 8.280 nan 0.000 0.600 108 L N 4.582 125.907 121.223 0.169 0.000 2.367 108 L HA 0.105 4.454 4.340 0.016 0.000 0.275 108 L C 0.282 177.227 176.870 0.126 0.000 1.129 108 L CA 0.168 55.085 54.840 0.129 0.000 0.839 108 L CB 0.446 42.578 42.059 0.122 0.000 1.133 108 L HN 0.576 nan 8.230 nan 0.000 0.453 109 M N 5.245 124.916 119.600 0.120 0.000 2.113 109 M HA 0.389 4.878 4.480 0.016 0.000 0.352 109 M C 0.653 177.013 176.300 0.099 0.000 1.170 109 M CA -0.012 55.351 55.300 0.105 0.000 1.053 109 M CB 1.332 34.010 32.600 0.131 0.000 1.601 109 M HN 0.754 nan 8.290 nan 0.000 0.459 110 G N 3.976 112.817 108.800 0.068 0.000 2.662 110 G HA2 0.235 4.204 3.960 0.016 0.000 0.215 110 G HA3 0.235 4.204 3.960 0.016 0.000 0.215 110 G C 0.164 175.086 174.900 0.037 0.000 1.310 110 G CA 0.478 45.608 45.100 0.051 0.000 0.849 110 G HN 0.851 nan 8.290 nan 0.000 0.568 111 A N 0.685 123.520 122.820 0.024 0.000 2.310 111 A HA 0.577 4.906 4.320 0.016 0.000 0.299 111 A C -0.281 177.307 177.584 0.007 0.000 1.147 111 A CA -0.180 51.862 52.037 0.008 0.000 0.818 111 A CB 0.761 19.761 19.000 -0.000 0.000 1.096 111 A HN 0.544 nan 8.150 nan 0.000 0.495 112 D N 0.844 121.238 120.400 -0.009 0.000 2.437 112 D HA 0.232 4.882 4.640 0.016 0.000 0.259 112 D C 0.693 176.975 176.300 -0.030 0.000 1.118 112 D CA -0.751 53.238 54.000 -0.018 0.000 1.017 112 D CB 0.455 41.235 40.800 -0.034 0.000 1.120 112 D HN 0.192 nan 8.370 nan 0.000 0.541 113 L N 0.550 121.746 121.223 -0.044 0.000 2.265 113 L HA -0.044 4.306 4.340 0.016 0.000 0.215 113 L C 1.542 178.393 176.870 -0.032 0.000 1.117 113 L CA 1.530 56.343 54.840 -0.045 0.000 0.782 113 L CB -1.020 41.001 42.059 -0.064 0.000 0.914 113 L HN 0.455 nan 8.230 nan 0.000 0.441 114 N N -0.196 118.484 118.700 -0.033 0.000 2.069 114 N HA -0.206 4.543 4.740 0.016 0.000 0.191 114 N C 0.777 176.283 175.510 -0.006 0.000 1.031 114 N CA 1.585 54.627 53.050 -0.012 0.000 0.852 114 N CB -0.219 38.259 38.487 -0.016 0.000 1.018 114 N HN 0.552 nan 8.380 nan 0.000 0.423 115 N N -0.193 118.498 118.700 -0.015 0.000 2.551 115 N HA 0.045 4.794 4.740 0.016 0.000 0.199 115 N C 0.256 175.758 175.510 -0.013 0.000 1.277 115 N CA 0.018 53.061 53.050 -0.012 0.000 0.870 115 N CB 0.378 38.856 38.487 -0.015 0.000 1.028 115 N HN 0.252 nan 8.380 nan 0.000 0.452 116 I N -1.516 119.046 120.570 -0.014 0.000 3.746 116 I HA -0.033 4.146 4.170 0.016 0.000 0.262 116 I C 1.769 177.880 176.117 -0.009 0.000 1.153 116 I CA 0.193 61.482 61.300 -0.020 0.000 1.395 116 I CB -0.262 37.721 38.000 -0.029 0.000 1.589 116 I HN -0.114 nan 8.210 nan 0.000 0.441 117 V N 1.485 121.401 119.914 0.002 0.000 2.469 117 V HA -0.165 3.965 4.120 0.016 0.000 0.251 117 V C 0.890 176.996 176.094 0.020 0.000 1.064 117 V CA 1.447 63.757 62.300 0.016 0.000 1.066 117 V CB -0.421 31.420 31.823 0.029 0.000 0.667 117 V HN 0.171 nan 8.190 nan 0.000 0.461 118 K N -0.316 120.096 120.400 0.019 0.000 2.276 118 K HA 0.313 4.643 4.320 0.016 0.000 0.285 118 K C 1.146 177.754 176.600 0.013 0.000 1.062 118 K CA 0.399 56.698 56.287 0.021 0.000 0.918 118 K CB 0.780 33.295 32.500 0.026 0.000 1.055 118 K HN 0.650 nan 8.250 nan 0.000 0.477 119 C N -0.261 119.047 119.300 0.014 0.000 5.885 119 C HA -0.294 4.176 4.460 0.016 0.000 0.328 119 C C 0.640 175.634 174.990 0.007 0.000 2.433 119 C CA 0.475 59.499 59.018 0.010 0.000 2.197 119 C CB -1.548 26.197 27.740 0.009 0.000 3.236 119 C HN 0.857 nan 8.230 nan 0.000 0.260 120 Q N 2.327 122.127 119.800 -0.000 0.000 2.264 120 Q HA 0.156 4.506 4.340 0.016 0.000 0.296 120 Q C 0.153 176.149 176.000 -0.005 0.000 1.103 120 Q CA 0.856 56.652 55.803 -0.011 0.000 0.967 120 Q CB 0.356 29.076 28.738 -0.029 0.000 1.090 120 Q HN 0.660 nan 8.270 nan 0.000 0.379 121 K N 3.525 123.928 120.400 0.004 0.000 2.349 121 K HA 0.190 4.519 4.320 0.016 0.000 0.288 121 K C -0.769 175.858 176.600 0.045 0.000 1.058 121 K CA -0.125 56.179 56.287 0.028 0.000 0.953 121 K CB 0.385 32.908 32.500 0.038 0.000 0.997 121 K HN 0.455 nan 8.250 nan 0.000 0.477 122 L N 4.305 125.570 121.223 0.071 0.000 2.272 122 L HA 0.229 4.579 4.340 0.016 0.000 0.289 122 L C 0.570 177.559 176.870 0.197 0.000 1.032 122 L CA -0.575 54.345 54.840 0.133 0.000 0.810 122 L CB 1.608 43.725 42.059 0.097 0.000 1.205 122 L HN 0.741 nan 8.230 nan 0.000 0.422 123 T N -2.212 112.546 114.554 0.339 0.000 2.849 123 T HA 0.070 4.430 4.350 0.016 0.000 0.284 123 T C 0.774 175.563 174.700 0.149 0.000 1.004 123 T CA -0.555 61.655 62.100 0.184 0.000 1.021 123 T CB 1.316 70.229 68.868 0.075 0.000 1.013 123 T HN 0.632 nan 8.240 nan 0.000 0.527 124 D N -0.041 120.421 120.400 0.103 0.000 2.178 124 D HA -0.150 4.500 4.640 0.016 0.000 0.201 124 D C 1.611 177.980 176.300 0.114 0.000 0.980 124 D CA 1.393 55.474 54.000 0.134 0.000 0.842 124 D CB -0.305 40.572 40.800 0.129 0.000 0.948 124 D HN 0.801 nan 8.370 nan 0.000 0.472 125 D N -1.418 119.000 120.400 0.029 0.000 2.144 125 D HA -0.185 4.464 4.640 0.016 0.000 0.199 125 D C 1.672 178.007 176.300 0.057 0.000 0.984 125 D CA 1.373 55.376 54.000 0.004 0.000 0.834 125 D CB -0.140 40.588 40.800 -0.120 0.000 0.955 125 D HN 0.442 nan 8.370 nan 0.000 0.465 126 H N -1.185 117.970 119.070 0.141 0.000 2.353 126 H HA -0.033 4.532 4.556 0.015 0.000 0.300 126 H C 2.219 177.641 175.328 0.156 0.000 1.090 126 H CA 1.220 57.361 56.048 0.155 0.000 1.327 126 H CB 0.154 29.985 29.762 0.115 0.000 1.383 126 H HN 0.035 nan 8.280 nan 0.000 0.508 127 V N 0.804 120.879 119.914 0.267 0.000 2.358 127 V HA -0.270 3.859 4.120 0.016 0.000 0.246 127 V C 2.182 178.446 176.094 0.283 0.000 1.047 127 V CA 1.726 64.170 62.300 0.241 0.000 1.035 127 V CB -0.539 31.424 31.823 0.235 0.000 0.658 127 V HN 0.448 nan 8.190 nan 0.000 0.452 128 Q N -0.950 118.987 119.800 0.228 0.000 2.014 128 Q HA -0.270 4.079 4.340 0.016 0.000 0.207 128 Q C 2.189 178.326 176.000 0.229 0.000 0.993 128 Q CA 2.477 58.373 55.803 0.155 0.000 0.850 128 Q CB -0.344 28.405 28.738 0.019 0.000 0.916 128 Q HN 0.623 nan 8.270 nan 0.000 0.417 129 F N 0.786 120.618 119.950 -0.197 0.000 2.146 129 F HA -0.138 4.397 4.527 0.014 0.000 0.298 129 F C 1.751 177.468 175.800 -0.138 0.000 1.096 129 F CA 1.128 58.819 58.000 -0.515 0.000 1.275 129 F CB -0.231 38.462 39.000 -0.512 0.000 1.008 129 F HN -0.008 nan 8.300 nan 0.000 0.480 130 L N -0.449 120.738 121.223 -0.061 0.000 1.994 130 L HA -0.248 4.102 4.340 0.016 0.000 0.208 130 L C 2.409 179.206 176.870 -0.122 0.000 1.071 130 L CA 0.850 55.604 54.840 -0.144 0.000 0.745 130 L CB -0.684 41.368 42.059 -0.012 0.000 0.892 130 L HN 0.088 nan 8.230 nan 0.000 0.431 131 I N -1.140 119.453 120.570 0.038 0.000 2.439 131 I HA -0.277 3.902 4.170 0.016 0.000 0.251 131 I C 2.446 178.475 176.117 -0.146 0.000 1.139 131 I CA 1.307 62.641 61.300 0.055 0.000 1.438 131 I CB -1.226 36.961 38.000 0.312 0.000 1.085 131 I HN 0.255 nan 8.210 nan 0.000 0.427 132 Y N 2.374 122.472 120.300 -0.337 0.000 2.114 132 Y HA -0.309 4.250 4.550 0.014 0.000 0.282 132 Y C 2.688 178.337 175.900 -0.418 0.000 1.165 132 Y CA 2.043 59.745 58.100 -0.663 0.000 1.148 132 Y CB -0.416 37.789 38.460 -0.425 0.000 0.972 132 Y HN 0.236 nan 8.280 nan 0.000 0.504 133 Q N -0.040 119.480 119.800 -0.467 0.000 2.084 133 Q HA -0.149 4.200 4.340 0.016 0.000 0.202 133 Q C 2.331 178.113 176.000 -0.363 0.000 0.978 133 Q CA 2.054 57.580 55.803 -0.461 0.000 0.844 133 Q CB -0.218 28.251 28.738 -0.448 0.000 0.898 133 Q HN 0.585 nan 8.270 nan 0.000 0.426 134 I N 0.576 120.965 120.570 -0.301 0.000 2.163 134 I HA -0.320 3.859 4.170 0.016 0.000 0.243 134 I C 2.144 178.096 176.117 -0.275 0.000 1.085 134 I CA 1.256 62.412 61.300 -0.240 0.000 1.347 134 I CB -0.341 37.555 38.000 -0.173 0.000 1.044 134 I HN 0.198 nan 8.210 nan 0.000 0.408 135 L N 0.051 121.069 121.223 -0.341 0.000 2.093 135 L HA -0.160 4.189 4.340 0.016 0.000 0.208 135 L C 2.802 179.462 176.870 -0.350 0.000 1.085 135 L CA 1.134 55.779 54.840 -0.325 0.000 0.755 135 L CB -0.535 41.306 42.059 -0.363 0.000 0.904 135 L HN 0.197 nan 8.230 nan 0.000 0.435 136 R N 0.281 120.490 120.500 -0.484 0.000 2.073 136 R HA -0.142 4.207 4.340 0.016 0.000 0.234 136 R C 2.272 178.404 176.300 -0.280 0.000 1.134 136 R CA 1.552 57.430 56.100 -0.369 0.000 0.952 136 R CB -0.505 29.489 30.300 -0.510 0.000 0.850 136 R HN 0.381 nan 8.270 nan 0.000 0.433 137 G N 1.031 109.656 108.800 -0.292 0.000 2.421 137 G HA2 -0.242 3.727 3.960 0.016 0.000 0.216 137 G HA3 -0.242 3.727 3.960 0.016 0.000 0.216 137 G C 1.484 176.179 174.900 -0.341 0.000 1.171 137 G CA 0.620 45.477 45.100 -0.406 0.000 0.775 137 G HN 0.234 nan 8.290 nan 0.000 0.543 138 L N 0.167 121.202 121.223 -0.314 0.000 2.083 138 L HA -0.080 4.269 4.340 0.016 0.000 0.209 138 L C 2.855 179.472 176.870 -0.421 0.000 1.083 138 L CA 1.525 56.103 54.840 -0.437 0.000 0.752 138 L CB -0.345 41.455 42.059 -0.430 0.000 0.899 138 L HN 0.263 nan 8.230 nan 0.000 0.433 139 K N -0.201 120.057 120.400 -0.237 0.000 2.032 139 K HA -0.284 4.045 4.320 0.016 0.000 0.209 139 K C 2.280 178.837 176.600 -0.071 0.000 1.048 139 K CA 2.001 58.226 56.287 -0.104 0.000 0.927 139 K CB -0.320 32.149 32.500 -0.050 0.000 0.712 139 K HN 0.218 nan 8.250 nan 0.000 0.441 140 Y N 1.141 121.283 120.300 -0.263 0.000 2.163 140 Y HA -0.173 4.384 4.550 0.012 0.000 0.288 140 Y C 1.904 177.715 175.900 -0.149 0.000 1.136 140 Y CA 1.681 59.643 58.100 -0.230 0.000 1.147 140 Y CB -0.157 38.001 38.460 -0.503 0.000 0.987 140 Y HN 0.002 nan 8.280 nan 0.000 0.509 141 I N -0.056 120.457 120.570 -0.094 0.000 2.127 141 I HA -0.396 3.783 4.170 0.016 0.000 0.241 141 I C 2.253 178.352 176.117 -0.029 0.000 1.075 141 I CA 2.107 63.349 61.300 -0.096 0.000 1.334 141 I CB -0.621 37.342 38.000 -0.062 0.000 1.040 141 I HN 0.347 nan 8.210 nan 0.000 0.405 142 H N -0.307 118.729 119.070 -0.057 0.000 2.423 142 H HA -0.117 4.448 4.556 0.015 0.000 0.297 142 H C 2.473 177.772 175.328 -0.049 0.000 1.075 142 H CA 1.068 57.097 56.048 -0.032 0.000 1.342 142 H CB -0.020 29.742 29.762 0.000 0.000 1.395 142 H HN 0.399 nan 8.280 nan 0.000 0.530 143 S N 0.661 116.379 115.700 0.031 0.000 2.442 143 S HA -0.079 4.400 4.470 0.016 0.000 0.236 143 S C 1.986 176.565 174.600 -0.035 0.000 1.007 143 S CA 0.731 58.922 58.200 -0.015 0.000 0.965 143 S CB 0.000 63.166 63.200 -0.056 0.000 0.773 143 S HN 0.423 nan 8.310 nan 0.000 0.504 144 A N 0.780 123.558 122.820 -0.071 0.000 2.345 144 A HA 0.306 4.636 4.320 0.016 0.000 0.225 144 A C 0.379 177.983 177.584 0.034 0.000 1.243 144 A CA 0.115 52.130 52.037 -0.036 0.000 0.875 144 A CB -0.242 18.675 19.000 -0.138 0.000 0.929 144 A HN 0.337 nan 8.150 nan 0.000 0.502 145 D N -0.624 119.798 120.400 0.037 0.000 2.723 145 D HA -0.156 4.493 4.640 0.016 0.000 0.236 145 D C -0.415 175.923 176.300 0.063 0.000 1.138 145 D CA 1.041 55.068 54.000 0.045 0.000 0.676 145 D CB -1.270 39.551 40.800 0.035 0.000 1.069 145 D HN 0.547 nan 8.370 nan 0.000 0.430 146 I N 0.743 121.346 120.570 0.056 0.000 2.354 146 I HA 0.345 4.524 4.170 0.016 0.000 0.292 146 I C 0.777 176.992 176.117 0.162 0.000 0.989 146 I CA -0.675 60.654 61.300 0.048 0.000 1.188 146 I CB 1.415 39.362 38.000 -0.088 0.000 1.342 146 I HN -0.129 nan 8.210 nan 0.000 0.457 147 I N 5.314 125.968 120.570 0.140 0.000 2.354 147 I HA 0.194 4.374 4.170 0.016 0.000 0.292 147 I C 1.192 177.418 176.117 0.181 0.000 0.989 147 I CA -0.501 60.919 61.300 0.200 0.000 1.188 147 I CB 1.452 39.562 38.000 0.183 0.000 1.342 147 I HN 0.670 nan 8.210 nan 0.000 0.457 148 H N 6.604 125.765 119.070 0.151 0.000 2.299 148 H HA 0.006 4.571 4.556 0.015 0.000 0.302 148 H C 1.278 176.645 175.328 0.065 0.000 1.078 148 H CA 2.015 58.114 56.048 0.084 0.000 1.323 148 H CB 0.424 30.224 29.762 0.063 0.000 1.381 148 H HN 0.634 nan 8.280 nan 0.000 0.498 149 R N -1.059 119.599 120.500 0.264 0.000 3.746 149 R HA -0.188 4.162 4.340 0.016 0.000 0.465 149 R C -0.340 176.062 176.300 0.169 0.000 0.725 149 R CA 1.462 57.627 56.100 0.109 0.000 1.545 149 R CB -1.364 28.938 30.300 0.003 0.000 2.197 149 R HN 0.356 nan 8.270 nan 0.000 0.438 150 D N 0.102 120.758 120.400 0.425 0.000 2.940 150 D HA 0.195 4.845 4.640 0.016 0.000 0.366 150 D C -1.177 175.209 176.300 0.143 0.000 1.446 150 D CA -0.323 53.859 54.000 0.304 0.000 0.780 150 D CB 0.384 41.386 40.800 0.336 0.000 1.206 150 D HN -0.077 nan 8.370 nan 0.000 0.454 151 L N 2.178 123.358 121.223 -0.072 0.000 2.410 151 L HA 0.341 4.690 4.340 0.016 0.000 0.273 151 L C 0.340 177.106 176.870 -0.173 0.000 1.144 151 L CA 0.708 55.375 54.840 -0.288 0.000 0.863 151 L CB 0.056 41.978 42.059 -0.228 0.000 1.140 151 L HN 0.236 nan 8.230 nan 0.000 0.463 152 K N 2.850 123.068 120.400 -0.303 0.000 2.642 152 K HA 0.387 4.717 4.320 0.016 0.000 0.290 152 K C -2.810 173.521 176.600 -0.448 0.000 1.006 152 K CA -1.385 54.546 56.287 -0.594 0.000 0.869 152 K CB 0.665 32.872 32.500 -0.489 0.000 1.499 152 K HN 0.009 nan 8.250 nan 0.000 0.403 153 P HA -0.268 nan 4.420 nan 0.000 0.217 153 P C 1.299 178.506 177.300 -0.156 0.000 1.151 153 P CA 2.223 65.170 63.100 -0.255 0.000 0.849 153 P CB 0.046 31.635 31.700 -0.186 0.000 0.787 154 S N -2.071 113.541 115.700 -0.147 0.000 2.515 154 S HA -0.055 4.425 4.470 0.016 0.000 0.231 154 S C 1.377 175.958 174.600 -0.031 0.000 0.987 154 S CA 0.834 58.978 58.200 -0.093 0.000 0.936 154 S CB -1.274 61.863 63.200 -0.104 0.000 0.766 154 S HN 0.235 nan 8.310 nan 0.000 0.528 155 N N 0.527 119.200 118.700 -0.044 0.000 2.251 155 N HA 0.363 5.112 4.740 0.016 0.000 0.217 155 N C -1.124 174.375 175.510 -0.018 0.000 1.124 155 N CA -0.098 52.965 53.050 0.022 0.000 0.843 155 N CB 0.298 38.803 38.487 0.030 0.000 1.024 155 N HN 0.358 nan 8.380 nan 0.000 0.501 156 L N 1.031 122.228 121.223 -0.043 0.000 2.372 156 L HA 0.578 4.927 4.340 0.016 0.000 0.273 156 L C -0.466 176.390 176.870 -0.022 0.000 0.989 156 L CA -0.888 53.919 54.840 -0.055 0.000 0.841 156 L CB 1.728 43.726 42.059 -0.102 0.000 1.225 156 L HN -0.084 nan 8.230 nan 0.000 0.414 157 A N 3.944 126.763 122.820 -0.001 0.000 2.320 157 A HA 0.730 5.059 4.320 0.016 0.000 0.287 157 A C -0.339 177.234 177.584 -0.019 0.000 1.181 157 A CA -0.311 51.734 52.037 0.013 0.000 0.831 157 A CB 0.688 19.710 19.000 0.036 0.000 1.102 157 A HN 0.435 nan 8.150 nan 0.000 0.513 158 V N 4.187 124.093 119.914 -0.014 0.000 2.577 158 V HA 0.296 4.425 4.120 0.016 0.000 0.303 158 V C -0.255 175.837 176.094 -0.004 0.000 1.042 158 V CA -0.981 61.305 62.300 -0.023 0.000 0.872 158 V CB 1.583 33.388 31.823 -0.031 0.000 0.998 158 V HN 1.102 nan 8.190 nan 0.000 0.423 159 N N 3.510 122.212 118.700 0.003 0.000 2.476 159 N HA 0.226 4.976 4.740 0.016 0.000 0.287 159 N C 1.115 176.640 175.510 0.025 0.000 1.262 159 N CA -0.383 52.677 53.050 0.017 0.000 0.980 159 N CB 0.380 38.877 38.487 0.018 0.000 1.163 159 N HN 0.612 nan 8.380 nan 0.000 0.592 160 E N -0.818 119.399 120.200 0.028 0.000 2.153 160 E HA -0.219 4.141 4.350 0.016 0.000 0.194 160 E C -0.133 176.494 176.600 0.045 0.000 0.988 160 E CA 1.338 57.755 56.400 0.027 0.000 0.811 160 E CB -0.611 29.104 29.700 0.024 0.000 0.746 160 E HN 0.632 nan 8.360 nan 0.000 0.466 161 D N 0.258 120.697 120.400 0.064 0.000 2.352 161 D HA 0.034 4.684 4.640 0.016 0.000 0.232 161 D C 0.067 176.477 176.300 0.184 0.000 1.055 161 D CA 0.273 54.333 54.000 0.100 0.000 0.891 161 D CB -0.286 40.571 40.800 0.094 0.000 0.897 161 D HN 0.180 nan 8.370 nan 0.000 0.529 162 C N 1.217 120.607 119.300 0.150 0.000 4.397 162 C HA -0.181 4.288 4.460 0.016 0.000 0.291 162 C C 0.540 175.630 174.990 0.167 0.000 1.408 162 C CA 0.009 59.141 59.018 0.191 0.000 1.971 162 C CB -2.300 25.646 27.740 0.344 0.000 1.258 162 C HN 0.361 nan 8.230 nan 0.000 0.795 163 E N -0.352 119.910 120.200 0.104 0.000 2.313 163 E HA 0.581 4.941 4.350 0.016 0.000 0.276 163 E C -0.080 176.465 176.600 -0.092 0.000 1.031 163 E CA -0.122 56.271 56.400 -0.011 0.000 0.857 163 E CB 1.134 30.856 29.700 0.037 0.000 1.040 163 E HN 0.558 nan 8.360 nan 0.000 0.408 164 L N 2.467 123.589 121.223 -0.168 0.000 2.381 164 L HA 0.515 4.864 4.340 0.016 0.000 0.268 164 L C -1.356 175.440 176.870 -0.122 0.000 0.997 164 L CA -0.618 54.133 54.840 -0.149 0.000 0.818 164 L CB 1.287 43.225 42.059 -0.201 0.000 1.310 164 L HN 0.395 nan 8.230 nan 0.000 0.416 165 K N 5.229 125.577 120.400 -0.086 0.000 2.443 165 K HA 0.514 4.844 4.320 0.016 0.000 0.252 165 K C -1.224 175.346 176.600 -0.050 0.000 0.933 165 K CA -0.647 55.603 56.287 -0.062 0.000 0.792 165 K CB 2.506 34.980 32.500 -0.042 0.000 1.185 165 K HN 0.505 nan 8.250 nan 0.000 0.425 166 I N 4.965 125.506 120.570 -0.049 0.000 2.441 166 I HA 0.158 4.337 4.170 0.016 0.000 0.287 166 I C -0.209 175.930 176.117 0.038 0.000 1.049 166 I CA -0.357 60.927 61.300 -0.028 0.000 1.381 166 I CB 0.235 38.210 38.000 -0.042 0.000 1.409 166 I HN 0.399 nan 8.210 nan 0.000 0.523 167 L N 3.556 124.830 121.223 0.085 0.000 2.357 167 L HA 0.755 5.105 4.340 0.016 0.000 0.244 167 L C -1.139 175.865 176.870 0.224 0.000 1.115 167 L CA -0.779 54.121 54.840 0.099 0.000 0.919 167 L CB 1.175 43.248 42.059 0.022 0.000 1.532 167 L HN 0.263 nan 8.230 nan 0.000 0.416 168 D N -0.402 120.055 120.400 0.095 0.000 2.542 168 D HA 0.325 4.974 4.640 0.016 0.000 0.252 168 D C -1.111 175.212 176.300 0.038 0.000 1.222 168 D CA -0.183 53.875 54.000 0.097 0.000 0.895 168 D CB 1.370 42.137 40.800 -0.055 0.000 1.207 168 D HN 0.527 nan 8.370 nan 0.000 0.558 169 F N 1.933 121.877 119.950 -0.009 0.000 2.645 169 F HA 0.345 4.882 4.527 0.016 0.000 0.300 169 F C 1.238 177.011 175.800 -0.044 0.000 1.115 169 F CA -0.469 57.516 58.000 -0.025 0.000 1.355 169 F CB 0.534 39.523 39.000 -0.018 0.000 1.026 169 F HN 0.380 nan 8.300 nan 0.000 0.536 170 G N 1.314 110.194 108.800 0.132 0.000 2.335 170 G HA2 0.253 4.223 3.960 0.016 0.000 0.268 170 G HA3 0.253 4.223 3.960 0.016 0.000 0.268 170 G C 0.613 175.548 174.900 0.058 0.000 1.228 170 G CA -0.232 44.883 45.100 0.025 0.000 0.968 170 G HN 0.420 nan 8.290 nan 0.000 0.459 171 L N 1.738 123.018 121.223 0.096 0.000 2.693 171 L HA 0.322 4.671 4.340 0.016 0.000 0.235 171 L C 1.528 178.473 176.870 0.124 0.000 1.127 171 L CA -0.025 54.891 54.840 0.127 0.000 0.914 171 L CB 0.103 42.232 42.059 0.116 0.000 1.193 171 L HN 0.570 nan 8.230 nan 0.000 0.502 172 A N -0.329 122.531 122.820 0.067 0.000 2.311 172 A HA 0.482 4.811 4.320 0.016 0.000 0.334 172 A C 0.940 178.542 177.584 0.030 0.000 1.139 172 A CA -0.537 51.479 52.037 -0.036 0.000 0.830 172 A CB 0.974 19.933 19.000 -0.069 0.000 1.234 172 A HN 0.096 nan 8.150 nan 0.000 0.483 173 R N -0.649 119.792 120.500 -0.097 0.000 2.096 173 R HA -0.086 4.264 4.340 0.016 0.000 0.235 173 R C -0.142 176.286 176.300 0.215 0.000 1.127 173 R CA 1.702 57.826 56.100 0.040 0.000 0.968 173 R CB -0.305 29.938 30.300 -0.095 0.000 0.861 173 R HN 0.987 nan 8.270 nan 0.000 0.440 174 H N -0.576 118.526 119.070 0.053 0.000 3.088 174 H HA -0.127 4.438 4.556 0.015 0.000 0.236 174 H C 0.067 175.405 175.328 0.018 0.000 1.218 174 H CA -0.059 56.010 56.048 0.034 0.000 1.103 174 H CB -1.260 28.530 29.762 0.046 0.000 1.222 174 H HN 0.413 nan 8.280 nan 0.000 0.325 175 T N -2.582 112.043 114.554 0.119 0.000 2.595 175 T HA -0.098 4.261 4.350 0.016 0.000 0.339 175 T C 1.315 176.041 174.700 0.044 0.000 1.059 175 T CA 0.433 62.569 62.100 0.059 0.000 1.035 175 T CB 0.740 69.624 68.868 0.028 0.000 1.003 175 T HN 0.146 nan 8.240 nan 0.000 0.540 176 D N 0.020 120.436 120.400 0.027 0.000 2.117 176 D HA -0.074 4.576 4.640 0.016 0.000 0.197 176 D C 1.830 178.153 176.300 0.037 0.000 0.987 176 D CA 1.617 55.632 54.000 0.025 0.000 0.829 176 D CB -0.713 40.088 40.800 0.001 0.000 0.961 176 D HN 0.859 nan 8.370 nan 0.000 0.460 177 D N 0.644 121.058 120.400 0.024 0.000 2.133 177 D HA -0.183 4.467 4.640 0.016 0.000 0.195 177 D C 1.745 178.056 176.300 0.019 0.000 0.997 177 D CA 1.233 55.245 54.000 0.020 0.000 0.840 177 D CB 0.082 40.887 40.800 0.009 0.000 0.947 177 D HN 0.154 nan 8.370 nan 0.000 0.452 178 E N -1.326 118.887 120.200 0.021 0.000 2.150 178 E HA -0.075 4.285 4.350 0.016 0.000 0.193 178 E C 1.483 178.080 176.600 -0.006 0.000 0.985 178 E CA 0.585 56.993 56.400 0.013 0.000 0.814 178 E CB 0.106 29.830 29.700 0.041 0.000 0.752 178 E HN 0.342 nan 8.360 nan 0.000 0.466 179 M N 0.390 120.000 119.600 0.017 0.000 2.618 179 M HA 0.068 4.557 4.480 0.016 0.000 0.240 179 M C 0.217 176.517 176.300 -0.001 0.000 1.123 179 M CA 0.672 55.966 55.300 -0.010 0.000 1.060 179 M CB -0.069 32.564 32.600 0.055 0.000 1.535 179 M HN -0.193 nan 8.290 nan 0.000 0.507 180 T N 0.599 115.176 114.554 0.038 0.000 2.829 180 T HA 0.623 4.982 4.350 0.016 0.000 0.282 180 T C 0.682 175.405 174.700 0.038 0.000 0.990 180 T CA 0.434 62.583 62.100 0.082 0.000 1.028 180 T CB 1.833 70.754 68.868 0.089 0.000 0.951 180 T HN 0.620 nan 8.240 nan 0.000 0.460 181 G N 2.169 111.015 108.800 0.076 0.000 2.499 181 G HA2 -0.231 3.739 3.960 0.016 0.000 0.232 181 G HA3 -0.231 3.739 3.960 0.016 0.000 0.232 181 G C -0.791 174.214 174.900 0.174 0.000 1.251 181 G CA -0.428 44.744 45.100 0.120 0.000 0.917 181 G HN 0.737 nan 8.290 nan 0.000 0.580 182 Y N 1.840 122.194 120.300 0.091 0.000 2.724 182 Y HA 0.507 5.067 4.550 0.016 0.000 0.332 182 Y C 0.711 176.626 175.900 0.024 0.000 1.276 182 Y CA -0.122 58.117 58.100 0.233 0.000 1.597 182 Y CB 0.030 38.639 38.460 0.248 0.000 1.584 182 Y HN 1.107 nan 8.280 nan 0.000 0.478 183 V N 1.086 120.668 119.914 -0.553 0.000 2.623 183 V HA 0.718 4.847 4.120 0.016 0.000 0.304 183 V C 0.565 175.624 176.094 -1.725 0.000 1.054 183 V CA -0.333 61.419 62.300 -0.915 0.000 0.882 183 V CB 1.053 32.629 31.823 -0.412 0.000 1.002 183 V HN 0.499 nan 8.190 nan 0.000 0.424 184 A N 2.990 124.790 122.820 -1.699 0.000 2.178 184 A HA -0.053 4.277 4.320 0.016 0.000 0.218 184 A C 2.053 179.403 177.584 -0.389 0.000 1.157 184 A CA 2.182 53.539 52.037 -1.132 0.000 0.689 184 A CB -0.844 17.902 19.000 -0.424 0.000 0.787 184 A HN 1.549 nan 8.150 nan 0.000 0.465 185 T N -3.061 111.271 114.554 -0.370 0.000 2.929 185 T HA -0.098 4.262 4.350 0.016 0.000 0.271 185 T C 1.763 176.404 174.700 -0.099 0.000 1.085 185 T CA 1.400 63.424 62.100 -0.126 0.000 1.125 185 T CB -0.146 68.673 68.868 -0.081 0.000 0.874 185 T HN 0.518 nan 8.240 nan 0.000 0.494 186 R N -1.527 118.823 120.500 -0.249 0.000 2.344 186 R HA 0.170 4.519 4.340 0.016 0.000 0.209 186 R C 1.413 177.709 176.300 -0.007 0.000 0.886 186 R CA -0.189 55.812 56.100 -0.166 0.000 1.040 186 R CB 0.174 30.306 30.300 -0.281 0.000 1.114 186 R HN 0.364 nan 8.270 nan 0.000 0.547 187 W N 0.062 121.283 121.300 -0.133 0.000 2.425 187 W HA -0.086 4.583 4.660 0.015 0.000 0.277 187 W C 0.797 177.110 176.519 -0.343 0.000 1.231 187 W CA 0.647 57.803 57.345 -0.316 0.000 1.248 187 W CB -0.588 28.536 29.460 -0.561 0.000 1.117 187 W HN 0.132 nan 8.180 nan 0.000 0.568 188 Y N -0.149 120.331 120.300 0.301 0.000 2.457 188 Y HA 0.218 4.778 4.550 0.016 0.000 0.263 188 Y C 1.104 177.186 175.900 0.304 0.000 1.164 188 Y CA -0.222 58.045 58.100 0.278 0.000 1.274 188 Y CB -0.328 38.231 38.460 0.166 0.000 1.097 188 Y HN -0.375 nan 8.280 nan 0.000 0.523 189 R N 1.276 121.947 120.500 0.284 0.000 2.390 189 R HA 0.516 4.865 4.340 0.016 0.000 0.291 189 R C 0.289 176.579 176.300 -0.017 0.000 1.070 189 R CA -0.341 55.827 56.100 0.114 0.000 1.014 189 R CB 0.796 31.063 30.300 -0.055 0.000 1.007 189 R HN 0.127 nan 8.270 nan 0.000 0.466 190 A N 5.199 127.914 122.820 -0.174 0.000 2.531 190 A HA 0.098 4.428 4.320 0.016 0.000 0.236 190 A C -1.184 175.940 177.584 -0.767 0.000 1.062 190 A CA -1.078 50.508 52.037 -0.752 0.000 0.760 190 A CB -0.033 18.735 19.000 -0.386 0.000 0.995 190 A HN 0.540 nan 8.150 nan 0.000 0.501 191 P HA -0.254 nan 4.420 nan 0.000 0.216 191 P C 1.157 177.723 177.300 -1.224 0.000 1.153 191 P CA 1.827 64.282 63.100 -1.074 0.000 0.858 191 P CB 0.007 30.992 31.700 -1.192 0.000 0.789 192 E N 0.045 119.711 120.200 -0.890 0.000 2.150 192 E HA -0.149 4.211 4.350 0.016 0.000 0.193 192 E C 2.206 178.602 176.600 -0.341 0.000 0.985 192 E CA 0.862 56.962 56.400 -0.501 0.000 0.814 192 E CB -1.133 28.575 29.700 0.014 0.000 0.752 192 E HN 0.326 nan 8.360 nan 0.000 0.466 193 I N -0.054 120.299 120.570 -0.362 0.000 2.429 193 I HA -0.085 4.094 4.170 0.016 0.000 0.247 193 I C 2.790 178.734 176.117 -0.289 0.000 1.099 193 I CA 0.502 61.617 61.300 -0.307 0.000 1.422 193 I CB -0.024 37.721 38.000 -0.424 0.000 1.112 193 I HN 0.027 nan 8.210 nan 0.000 0.430 194 M N 0.567 119.965 119.600 -0.335 0.000 2.144 194 M HA -0.228 4.261 4.480 0.016 0.000 0.260 194 M C 1.109 177.306 176.300 -0.172 0.000 1.067 194 M CA 2.024 57.180 55.300 -0.240 0.000 1.095 194 M CB -0.009 32.424 32.600 -0.278 0.000 1.365 194 M HN 0.301 nan 8.290 nan 0.000 0.406 195 L N -0.399 120.610 121.223 -0.358 0.000 2.906 195 L HA 0.234 4.583 4.340 0.016 0.000 0.255 195 L C 0.041 176.828 176.870 -0.139 0.000 1.166 195 L CA -0.290 54.388 54.840 -0.269 0.000 0.977 195 L CB -0.054 41.766 42.059 -0.399 0.000 1.313 195 L HN 0.337 nan 8.230 nan 0.000 0.549 196 N N -0.295 118.328 118.700 -0.129 0.000 2.738 196 N HA -0.234 4.516 4.740 0.016 0.000 0.249 196 N C 0.365 175.965 175.510 0.149 0.000 1.047 196 N CA 0.553 53.605 53.050 0.003 0.000 0.707 196 N CB -0.817 37.671 38.487 0.002 0.000 0.937 196 N HN 0.460 nan 8.380 nan 0.000 0.545 197 W N 0.240 121.518 121.300 -0.036 0.000 2.402 197 W HA 0.096 4.766 4.660 0.015 0.000 0.286 197 W C 1.748 178.239 176.519 -0.046 0.000 1.221 197 W CA 1.078 58.401 57.345 -0.038 0.000 1.257 197 W CB -0.149 29.287 29.460 -0.039 0.000 1.120 197 W HN 0.418 nan 8.180 nan 0.000 0.551 198 M N -3.566 116.144 119.600 0.183 0.000 3.231 198 M HA 0.259 4.748 4.480 0.016 0.000 0.282 198 M C -1.451 174.858 176.300 0.015 0.000 1.126 198 M CA -0.853 54.487 55.300 0.067 0.000 0.820 198 M CB 1.571 34.248 32.600 0.129 0.000 1.624 198 M HN -0.235 nan 8.290 nan 0.000 0.535 199 H N 1.268 120.366 119.070 0.046 0.000 2.848 199 H HA 0.402 4.967 4.556 0.016 0.000 0.317 199 H C -1.180 174.132 175.328 -0.027 0.000 1.046 199 H CA 0.444 56.465 56.048 -0.046 0.000 1.470 199 H CB 0.374 30.075 29.762 -0.103 0.000 1.483 199 H HN 0.497 nan 8.280 nan 0.000 0.548 200 Y N 1.909 122.292 120.300 0.139 0.000 2.432 200 Y HA 0.403 4.962 4.550 0.015 0.000 0.322 200 Y C -0.232 175.694 175.900 0.044 0.000 1.246 200 Y CA -1.381 56.759 58.100 0.067 0.000 1.268 200 Y CB 0.752 39.229 38.460 0.027 0.000 1.276 200 Y HN 0.716 nan 8.280 nan 0.000 0.499 201 N N -1.052 117.792 118.700 0.241 0.000 3.379 201 N HA 0.175 4.925 4.740 0.016 0.000 0.350 201 N C 0.193 175.788 175.510 0.142 0.000 1.553 201 N CA -0.560 52.559 53.050 0.116 0.000 0.712 201 N CB 0.337 38.837 38.487 0.022 0.000 1.880 201 N HN 0.736 nan 8.380 nan 0.000 0.648 202 Q N -1.173 118.598 119.800 -0.048 0.000 2.436 202 Q HA -0.053 4.296 4.340 0.016 0.000 0.209 202 Q C 0.348 176.238 176.000 -0.183 0.000 0.965 202 Q CA 1.579 57.216 55.803 -0.277 0.000 0.910 202 Q CB -0.672 27.626 28.738 -0.734 0.000 0.980 202 Q HN 0.781 nan 8.270 nan 0.000 0.491 203 T N -1.007 113.541 114.554 -0.010 0.000 3.113 203 T HA -0.023 4.336 4.350 0.016 0.000 0.263 203 T C 1.903 176.701 174.700 0.163 0.000 1.143 203 T CA 0.705 62.865 62.100 0.099 0.000 1.090 203 T CB -0.431 68.507 68.868 0.117 0.000 0.922 203 T HN 0.328 nan 8.240 nan 0.000 0.521 204 V N 0.489 120.483 119.914 0.132 0.000 2.469 204 V HA -0.200 3.929 4.120 0.016 0.000 0.251 204 V C 2.006 178.216 176.094 0.193 0.000 1.064 204 V CA 1.997 64.368 62.300 0.118 0.000 1.066 204 V CB -0.784 31.026 31.823 -0.022 0.000 0.667 204 V HN 0.253 nan 8.190 nan 0.000 0.461 205 D N 0.420 120.943 120.400 0.206 0.000 2.183 205 D HA -0.013 4.636 4.640 0.016 0.000 0.203 205 D C 2.203 178.633 176.300 0.216 0.000 0.969 205 D CA 1.264 55.403 54.000 0.231 0.000 0.842 205 D CB -0.050 40.956 40.800 0.344 0.000 0.957 205 D HN 0.437 nan 8.370 nan 0.000 0.484 206 I N 0.292 121.006 120.570 0.240 0.000 2.315 206 I HA -0.197 3.982 4.170 0.016 0.000 0.248 206 I C 2.394 178.635 176.117 0.207 0.000 1.117 206 I CA 0.614 62.032 61.300 0.196 0.000 1.404 206 I CB -0.962 37.150 38.000 0.186 0.000 1.071 206 I HN 0.257 nan 8.210 nan 0.000 0.419 207 W N 2.429 123.791 121.300 0.103 0.000 2.317 207 W HA -0.273 4.396 4.660 0.015 0.000 0.318 207 W C 2.588 179.191 176.519 0.140 0.000 1.227 207 W CA 2.163 59.579 57.345 0.119 0.000 1.269 207 W CB -0.300 29.215 29.460 0.092 0.000 1.155 207 W HN 0.126 nan 8.180 nan 0.000 0.484 208 S N 0.793 116.695 115.700 0.337 0.000 2.370 208 S HA -0.216 4.263 4.470 0.016 0.000 0.226 208 S C 1.816 176.484 174.600 0.113 0.000 1.033 208 S CA 1.876 60.228 58.200 0.253 0.000 1.011 208 S CB -0.938 62.388 63.200 0.210 0.000 0.852 208 S HN 0.162 nan 8.310 nan 0.000 0.457 209 V N 1.964 121.913 119.914 0.059 0.000 2.295 209 V HA -0.153 3.976 4.120 0.016 0.000 0.246 209 V C 2.738 178.817 176.094 -0.025 0.000 1.049 209 V CA 1.909 64.214 62.300 0.008 0.000 1.024 209 V CB -1.742 30.086 31.823 0.009 0.000 0.648 209 V HN 0.583 nan 8.190 nan 0.000 0.447 210 G N -0.807 107.948 108.800 -0.075 0.000 2.513 210 G HA2 -0.334 3.635 3.960 0.016 0.000 0.219 210 G HA3 -0.334 3.635 3.960 0.016 0.000 0.219 210 G C 1.732 176.517 174.900 -0.190 0.000 1.160 210 G CA 1.603 46.600 45.100 -0.172 0.000 0.767 210 G HN 0.545 nan 8.290 nan 0.000 0.571 211 C N 0.160 119.368 119.300 -0.152 0.000 2.429 211 C HA 0.066 4.535 4.460 0.016 0.000 0.277 211 C C 2.870 177.908 174.990 0.079 0.000 1.262 211 C CA 0.552 59.536 59.018 -0.057 0.000 1.733 211 C CB -1.037 26.775 27.740 0.120 0.000 2.010 211 C HN 0.486 nan 8.230 nan 0.000 0.483 212 I N 0.442 121.094 120.570 0.136 0.000 2.142 212 I HA -0.298 3.882 4.170 0.016 0.000 0.240 212 I C 2.670 178.796 176.117 0.016 0.000 1.078 212 I CA 1.819 63.173 61.300 0.089 0.000 1.343 212 I CB -0.478 37.520 38.000 -0.004 0.000 1.046 212 I HN 0.345 nan 8.210 nan 0.000 0.405 213 M N 0.725 120.308 119.600 -0.029 0.000 2.082 213 M HA -0.280 4.209 4.480 0.016 0.000 0.258 213 M C 2.436 178.659 176.300 -0.128 0.000 1.069 213 M CA 2.384 57.647 55.300 -0.062 0.000 1.102 213 M CB -0.184 32.362 32.600 -0.090 0.000 1.336 213 M HN 0.300 nan 8.290 nan 0.000 0.404 214 A N -0.021 122.680 122.820 -0.197 0.000 1.873 214 A HA -0.294 4.036 4.320 0.016 0.000 0.218 214 A C 1.949 179.507 177.584 -0.044 0.000 1.193 214 A CA 2.287 54.193 52.037 -0.218 0.000 0.629 214 A CB -1.116 17.784 19.000 -0.167 0.000 0.826 214 A HN 0.746 nan 8.150 nan 0.000 0.447 215 E N -0.345 119.846 120.200 -0.016 0.000 2.153 215 E HA -0.127 4.232 4.350 0.016 0.000 0.194 215 E C 1.891 178.509 176.600 0.030 0.000 0.988 215 E CA 0.886 57.300 56.400 0.023 0.000 0.811 215 E CB -0.198 29.555 29.700 0.088 0.000 0.746 215 E HN 0.633 nan 8.360 nan 0.000 0.466 216 L N 0.394 121.630 121.223 0.022 0.000 2.141 216 L HA -0.137 4.212 4.340 0.016 0.000 0.209 216 L C 2.433 179.326 176.870 0.039 0.000 1.094 216 L CA 0.651 55.511 54.840 0.034 0.000 0.763 216 L CB -0.230 41.853 42.059 0.041 0.000 0.908 216 L HN 0.292 nan 8.230 nan 0.000 0.437 217 L N -0.653 120.580 121.223 0.017 0.000 2.072 217 L HA -0.143 4.206 4.340 0.016 0.000 0.205 217 L C 2.609 179.514 176.870 0.058 0.000 1.079 217 L CA 1.857 56.713 54.840 0.027 0.000 0.752 217 L CB -0.529 41.504 42.059 -0.042 0.000 0.906 217 L HN 0.422 nan 8.230 nan 0.000 0.436 218 T N -4.938 109.655 114.554 0.064 0.000 3.015 218 T HA 0.217 4.577 4.350 0.016 0.000 0.250 218 T C 1.433 176.149 174.700 0.028 0.000 1.057 218 T CA 0.508 62.643 62.100 0.058 0.000 1.066 218 T CB 0.676 69.582 68.868 0.064 0.000 0.959 218 T HN 0.381 nan 8.240 nan 0.000 0.488 219 G N 1.973 110.789 108.800 0.027 0.000 2.137 219 G HA2 -0.179 3.790 3.960 0.016 0.000 0.237 219 G HA3 -0.179 3.790 3.960 0.016 0.000 0.237 219 G C -0.091 174.815 174.900 0.010 0.000 1.002 219 G CA -0.218 44.895 45.100 0.022 0.000 0.702 219 G HN 0.668 nan 8.290 nan 0.000 0.515 220 R N -0.253 120.243 120.500 -0.007 0.000 2.673 220 R HA 0.504 4.853 4.340 0.016 0.000 0.281 220 R C -0.107 176.144 176.300 -0.081 0.000 0.991 220 R CA -0.571 55.502 56.100 -0.046 0.000 0.896 220 R CB 0.739 30.994 30.300 -0.075 0.000 1.201 220 R HN 0.134 nan 8.270 nan 0.000 0.457 221 T N 3.090 117.563 114.554 -0.134 0.000 2.822 221 T HA -0.045 4.315 4.350 0.016 0.000 0.288 221 T C 1.660 176.157 174.700 -0.339 0.000 0.991 221 T CA 0.045 61.995 62.100 -0.249 0.000 1.176 221 T CB 0.298 68.874 68.868 -0.488 0.000 0.951 221 T HN 0.356 nan 8.240 nan 0.000 0.526 222 L N 3.759 124.756 121.223 -0.377 0.000 2.027 222 L HA 0.188 4.537 4.340 0.016 0.000 0.206 222 L C 0.548 176.983 176.870 -0.726 0.000 1.074 222 L CA 1.738 56.220 54.840 -0.597 0.000 0.745 222 L CB -0.190 41.416 42.059 -0.754 0.000 0.898 222 L HN 0.696 nan 8.230 nan 0.000 0.433 223 F N 1.110 120.878 119.950 -0.303 0.000 2.531 223 F HA 0.367 4.903 4.527 0.015 0.000 0.333 223 F C -2.030 173.423 175.800 -0.580 0.000 1.292 223 F CA -1.627 56.203 58.000 -0.283 0.000 1.184 223 F CB 0.533 39.481 39.000 -0.087 0.000 1.426 223 F HN 0.033 nan 8.300 nan 0.000 0.559 224 P HA 0.135 nan 4.420 nan 0.000 0.219 224 P C 0.483 177.525 177.300 -0.430 0.000 1.832 224 P CA 0.198 62.447 63.100 -1.418 0.000 1.014 224 P CB 0.411 31.425 31.700 -1.145 0.000 1.939 225 G N 1.421 110.157 108.800 -0.107 0.000 2.441 225 G HA2 0.185 4.155 3.960 0.016 0.000 0.243 225 G HA3 0.185 4.155 3.960 0.016 0.000 0.243 225 G C 1.198 176.334 174.900 0.393 0.000 1.281 225 G CA -0.171 45.031 45.100 0.169 0.000 0.854 225 G HN 0.346 nan 8.290 nan 0.000 0.560 226 T N -1.619 113.136 114.554 0.336 0.000 3.118 226 T HA 0.170 4.530 4.350 0.016 0.000 0.260 226 T C 0.417 175.263 174.700 0.243 0.000 1.139 226 T CA 0.849 63.167 62.100 0.364 0.000 1.085 226 T CB -0.444 68.545 68.868 0.201 0.000 0.934 226 T HN 0.801 nan 8.240 nan 0.000 0.518 227 D N -2.430 118.081 120.400 0.184 0.000 2.769 227 D HA 0.167 4.816 4.640 0.016 0.000 0.309 227 D C 0.406 176.761 176.300 0.092 0.000 1.315 227 D CA -0.917 53.164 54.000 0.134 0.000 0.780 227 D CB 0.077 40.966 40.800 0.148 0.000 1.312 227 D HN -0.076 nan 8.370 nan 0.000 0.437 228 H N -0.414 118.671 119.070 0.026 0.000 2.321 228 H HA -0.121 4.444 4.556 0.016 0.000 0.295 228 H C 1.585 176.910 175.328 -0.005 0.000 1.102 228 H CA 1.705 57.746 56.048 -0.012 0.000 1.266 228 H CB -0.002 29.729 29.762 -0.051 0.000 1.363 228 H HN 0.335 nan 8.280 nan 0.000 0.492 229 I N 0.885 121.536 120.570 0.136 0.000 2.202 229 I HA -0.193 3.986 4.170 0.016 0.000 0.242 229 I C 2.359 178.543 176.117 0.113 0.000 1.091 229 I CA 1.173 62.530 61.300 0.095 0.000 1.368 229 I CB -1.131 36.887 38.000 0.029 0.000 1.058 229 I HN 0.183 nan 8.210 nan 0.000 0.410 230 D N 0.537 120.998 120.400 0.102 0.000 2.123 230 D HA -0.264 4.386 4.640 0.016 0.000 0.196 230 D C 2.252 178.603 176.300 0.084 0.000 0.992 230 D CA 1.417 55.475 54.000 0.096 0.000 0.833 230 D CB 0.008 40.869 40.800 0.102 0.000 0.954 230 D HN 0.334 nan 8.370 nan 0.000 0.455 231 Q N -0.813 119.032 119.800 0.075 0.000 2.050 231 Q HA -0.152 4.198 4.340 0.016 0.000 0.202 231 Q C 2.190 178.173 176.000 -0.030 0.000 0.980 231 Q CA 1.035 56.861 55.803 0.039 0.000 0.840 231 Q CB -0.239 28.518 28.738 0.032 0.000 0.898 231 Q HN 0.348 nan 8.270 nan 0.000 0.424 232 L N 1.216 122.436 121.223 -0.006 0.000 2.013 232 L HA -0.234 4.115 4.340 0.016 0.000 0.212 232 L C 1.919 178.807 176.870 0.030 0.000 1.073 232 L CA 1.982 56.822 54.840 0.000 0.000 0.753 232 L CB -0.350 41.777 42.059 0.114 0.000 0.890 232 L HN 0.089 nan 8.230 nan 0.000 0.432 233 K N -0.863 119.580 120.400 0.073 0.000 2.057 233 K HA -0.148 4.181 4.320 0.016 0.000 0.207 233 K C 2.080 178.719 176.600 0.066 0.000 1.049 233 K CA 1.710 58.043 56.287 0.077 0.000 0.931 233 K CB -0.339 32.214 32.500 0.089 0.000 0.714 233 K HN 0.342 nan 8.250 nan 0.000 0.440 234 L N 0.814 122.078 121.223 0.069 0.000 2.012 234 L HA -0.243 4.107 4.340 0.016 0.000 0.210 234 L C 2.389 179.359 176.870 0.166 0.000 1.073 234 L CA 1.350 56.273 54.840 0.138 0.000 0.748 234 L CB -0.563 41.621 42.059 0.209 0.000 0.891 234 L HN 0.198 nan 8.230 nan 0.000 0.431 235 I N -0.227 120.266 120.570 -0.128 0.000 2.127 235 I HA -0.343 3.837 4.170 0.016 0.000 0.241 235 I C 2.472 178.621 176.117 0.052 0.000 1.075 235 I CA 1.528 62.629 61.300 -0.331 0.000 1.334 235 I CB -0.306 37.378 38.000 -0.527 0.000 1.040 235 I HN 0.221 nan 8.210 nan 0.000 0.405 236 L N -0.011 121.247 121.223 0.058 0.000 2.131 236 L HA -0.195 4.154 4.340 0.016 0.000 0.210 236 L C 2.733 179.674 176.870 0.118 0.000 1.092 236 L CA 1.114 56.017 54.840 0.105 0.000 0.759 236 L CB -0.594 41.517 42.059 0.087 0.000 0.903 236 L HN 0.238 nan 8.230 nan 0.000 0.435 237 R N 0.141 120.706 120.500 0.109 0.000 2.081 237 R HA -0.195 4.155 4.340 0.016 0.000 0.235 237 R C 2.287 178.658 176.300 0.118 0.000 1.131 237 R CA 1.341 57.498 56.100 0.096 0.000 0.960 237 R CB -0.128 30.218 30.300 0.077 0.000 0.856 237 R HN 0.180 nan 8.270 nan 0.000 0.436 238 L N 0.268 121.593 121.223 0.171 0.000 2.023 238 L HA -0.098 4.252 4.340 0.016 0.000 0.205 238 L C 2.011 179.057 176.870 0.294 0.000 1.073 238 L CA 1.736 56.679 54.840 0.172 0.000 0.745 238 L CB -0.237 41.953 42.059 0.218 0.000 0.900 238 L HN 0.151 nan 8.230 nan 0.000 0.435 239 V N -2.388 117.727 119.914 0.334 0.000 3.650 239 V HA 0.556 4.686 4.120 0.016 0.000 0.271 239 V C 0.872 177.113 176.094 0.244 0.000 1.281 239 V CA 0.149 62.674 62.300 0.375 0.000 1.120 239 V CB -1.080 31.011 31.823 0.448 0.000 0.856 239 V HN 0.697 nan 8.190 nan 0.000 0.443 240 G N 1.190 110.101 108.800 0.187 0.000 2.721 240 G HA2 -0.036 3.934 3.960 0.016 0.000 0.686 240 G HA3 -0.036 3.934 3.960 0.016 0.000 0.686 240 G C -0.220 174.742 174.900 0.104 0.000 1.236 240 G CA -0.242 44.933 45.100 0.125 0.000 0.786 240 G HN 1.451 nan 8.290 nan 0.000 0.616 241 T N 0.884 115.477 114.554 0.066 0.000 2.903 241 T HA 0.551 4.910 4.350 0.016 0.000 0.314 241 T C -1.403 173.313 174.700 0.027 0.000 1.078 241 T CA -0.178 61.946 62.100 0.038 0.000 1.114 241 T CB 1.116 69.986 68.868 0.004 0.000 0.987 241 T HN 0.680 nan 8.240 nan 0.000 0.548 242 P HA 0.371 nan 4.420 nan 0.000 0.274 242 P C 0.424 177.703 177.300 -0.035 0.000 1.231 242 P CA -0.306 62.780 63.100 -0.023 0.000 0.790 242 P CB 0.421 32.066 31.700 -0.091 0.000 0.951 243 G N -0.145 108.639 108.800 -0.026 0.000 2.557 243 G HA2 0.423 4.392 3.960 0.016 0.000 0.302 243 G HA3 0.423 4.392 3.960 0.016 0.000 0.302 243 G C 1.021 175.892 174.900 -0.048 0.000 1.311 243 G CA -0.124 44.958 45.100 -0.029 0.000 1.030 243 G HN 0.450 nan 8.290 nan 0.000 0.509 244 A N -0.898 121.897 122.820 -0.042 0.000 1.933 244 A HA -0.064 4.265 4.320 0.016 0.000 0.218 244 A C 2.041 179.597 177.584 -0.046 0.000 1.175 244 A CA 2.182 54.190 52.037 -0.048 0.000 0.628 244 A CB -0.663 18.315 19.000 -0.037 0.000 0.814 244 A HN 0.825 nan 8.150 nan 0.000 0.444 245 E N -0.497 119.684 120.200 -0.032 0.000 2.065 245 E HA -0.262 4.098 4.350 0.016 0.000 0.201 245 E C 1.860 178.438 176.600 -0.036 0.000 1.016 245 E CA 1.786 58.171 56.400 -0.025 0.000 0.818 245 E CB -0.292 29.402 29.700 -0.010 0.000 0.749 245 E HN 0.440 nan 8.360 nan 0.000 0.453 246 L N 0.636 121.832 121.223 -0.045 0.000 2.109 246 L HA -0.055 4.295 4.340 0.016 0.000 0.207 246 L C 2.226 179.018 176.870 -0.130 0.000 1.086 246 L CA 1.363 56.163 54.840 -0.067 0.000 0.760 246 L CB -0.394 41.632 42.059 -0.055 0.000 0.910 246 L HN 0.263 nan 8.230 nan 0.000 0.437 247 L N -0.463 120.674 121.223 -0.143 0.000 2.081 247 L HA -0.274 4.076 4.340 0.016 0.000 0.212 247 L C 2.548 179.328 176.870 -0.150 0.000 1.080 247 L CA 1.509 56.237 54.840 -0.185 0.000 0.754 247 L CB -0.688 41.279 42.059 -0.155 0.000 0.893 247 L HN 0.238 nan 8.230 nan 0.000 0.433 248 K N 0.221 120.562 120.400 -0.098 0.000 2.152 248 K HA -0.197 4.132 4.320 0.016 0.000 0.206 248 K C 1.927 178.487 176.600 -0.068 0.000 1.048 248 K CA 1.371 57.615 56.287 -0.071 0.000 0.933 248 K CB -0.078 32.395 32.500 -0.046 0.000 0.721 248 K HN 0.368 nan 8.250 nan 0.000 0.447 249 K N 0.419 120.775 120.400 -0.073 0.000 2.418 249 K HA 0.092 4.422 4.320 0.016 0.000 0.195 249 K C 0.464 177.028 176.600 -0.060 0.000 1.035 249 K CA 0.225 56.485 56.287 -0.044 0.000 1.003 249 K CB 0.215 32.705 32.500 -0.016 0.000 0.793 249 K HN 0.081 nan 8.250 nan 0.000 0.494 250 I N 2.732 123.212 120.570 -0.149 0.000 2.389 250 I HA -0.071 4.109 4.170 0.016 0.000 0.295 250 I C 1.186 177.238 176.117 -0.108 0.000 1.117 250 I CA -0.116 61.067 61.300 -0.195 0.000 1.317 250 I CB 0.720 38.422 38.000 -0.496 0.000 1.431 250 I HN 0.120 nan 8.210 nan 0.000 0.521 251 S N 2.204 117.878 115.700 -0.043 0.000 2.561 251 S HA -0.053 4.426 4.470 0.016 0.000 0.225 251 S C 1.005 175.588 174.600 -0.029 0.000 0.977 251 S CA -0.275 57.907 58.200 -0.031 0.000 0.926 251 S CB 0.002 63.192 63.200 -0.016 0.000 0.769 251 S HN 0.594 nan 8.310 nan 0.000 0.533 252 S N 1.510 117.197 115.700 -0.022 0.000 2.399 252 S HA 0.260 4.740 4.470 0.016 0.000 0.301 252 S C 0.945 175.530 174.600 -0.024 0.000 1.093 252 S CA -0.537 57.660 58.200 -0.004 0.000 1.077 252 S CB 0.970 64.200 63.200 0.050 0.000 0.980 252 S HN 0.480 nan 8.310 nan 0.000 0.494 253 E N 4.524 124.712 120.200 -0.020 0.000 2.097 253 E HA -0.178 4.181 4.350 0.016 0.000 0.196 253 E C 1.810 178.406 176.600 -0.007 0.000 1.000 253 E CA 2.432 58.819 56.400 -0.022 0.000 0.804 253 E CB -0.322 29.370 29.700 -0.014 0.000 0.740 253 E HN 0.766 nan 8.360 nan 0.000 0.454 254 S N 0.080 115.787 115.700 0.012 0.000 2.371 254 S HA 0.003 4.483 4.470 0.016 0.000 0.224 254 S C 2.268 176.912 174.600 0.073 0.000 1.029 254 S CA 0.773 58.995 58.200 0.036 0.000 0.978 254 S CB -0.586 62.631 63.200 0.028 0.000 0.833 254 S HN 0.428 nan 8.310 nan 0.000 0.466 255 A N 2.683 125.548 122.820 0.075 0.000 1.858 255 A HA -0.084 4.246 4.320 0.016 0.000 0.216 255 A C 2.320 179.911 177.584 0.013 0.000 1.190 255 A CA 1.695 53.807 52.037 0.125 0.000 0.617 255 A CB -0.887 18.223 19.000 0.182 0.000 0.827 255 A HN 0.514 nan 8.150 nan 0.000 0.443 256 R N -0.215 120.225 120.500 -0.100 0.000 2.096 256 R HA -0.260 4.090 4.340 0.016 0.000 0.240 256 R C 2.193 178.441 176.300 -0.087 0.000 1.139 256 R CA 2.220 58.225 56.100 -0.158 0.000 0.952 256 R CB -0.449 29.764 30.300 -0.145 0.000 0.854 256 R HN 0.720 nan 8.270 nan 0.000 0.436 257 N N -0.719 117.966 118.700 -0.025 0.000 2.120 257 N HA -0.253 4.496 4.740 0.016 0.000 0.188 257 N C 1.773 177.293 175.510 0.018 0.000 1.024 257 N CA 1.517 54.563 53.050 -0.006 0.000 0.852 257 N CB -0.369 38.127 38.487 0.016 0.000 1.003 257 N HN 0.335 nan 8.380 nan 0.000 0.424 258 Y N 0.851 121.139 120.300 -0.019 0.000 2.128 258 Y HA -0.116 4.443 4.550 0.015 0.000 0.284 258 Y C 2.138 178.036 175.900 -0.002 0.000 1.154 258 Y CA 1.661 59.762 58.100 0.001 0.000 1.149 258 Y CB -0.535 37.941 38.460 0.027 0.000 0.976 258 Y HN 0.272 nan 8.280 nan 0.000 0.505 259 I N 0.086 120.530 120.570 -0.209 0.000 2.394 259 I HA -0.287 3.893 4.170 0.016 0.000 0.251 259 I C 1.883 177.840 176.117 -0.266 0.000 1.136 259 I CA 1.354 62.487 61.300 -0.278 0.000 1.425 259 I CB -0.301 37.632 38.000 -0.113 0.000 1.079 259 I HN 0.379 nan 8.210 nan 0.000 0.425 260 Q N 0.171 119.850 119.800 -0.202 0.000 2.364 260 Q HA -0.146 4.203 4.340 0.016 0.000 0.207 260 Q C 2.181 178.084 176.000 -0.162 0.000 0.970 260 Q CA 1.540 57.251 55.803 -0.154 0.000 0.888 260 Q CB -0.211 28.462 28.738 -0.108 0.000 0.951 260 Q HN 0.660 nan 8.270 nan 0.000 0.469 261 S N -0.118 115.443 115.700 -0.231 0.000 2.515 261 S HA 0.027 4.506 4.470 0.016 0.000 0.231 261 S C 0.928 175.414 174.600 -0.190 0.000 0.987 261 S CA -0.053 58.033 58.200 -0.190 0.000 0.936 261 S CB -0.180 62.914 63.200 -0.177 0.000 0.766 261 S HN 0.170 nan 8.310 nan 0.000 0.528 262 L N 2.485 123.566 121.223 -0.236 0.000 2.350 262 L HA 0.293 4.642 4.340 0.016 0.000 0.275 262 L C 0.280 177.095 176.870 -0.091 0.000 1.099 262 L CA -0.642 54.096 54.840 -0.170 0.000 0.808 262 L CB 0.696 42.642 42.059 -0.188 0.000 1.149 262 L HN 0.050 nan 8.230 nan 0.000 0.442 263 T N 2.761 117.282 114.554 -0.054 0.000 2.905 263 T HA -0.013 4.346 4.350 0.016 0.000 0.299 263 T C 0.236 174.922 174.700 -0.024 0.000 1.024 263 T CA -0.071 62.011 62.100 -0.031 0.000 1.151 263 T CB 0.062 68.921 68.868 -0.014 0.000 0.987 263 T HN 0.477 nan 8.240 nan 0.000 0.535 264 Q N 2.467 122.255 119.800 -0.020 0.000 2.392 264 Q HA 0.454 4.803 4.340 0.016 0.000 0.262 264 Q C -0.261 175.742 176.000 0.005 0.000 1.003 264 Q CA 0.286 56.082 55.803 -0.011 0.000 0.888 264 Q CB 0.621 29.352 28.738 -0.013 0.000 1.260 264 Q HN 0.577 nan 8.270 nan 0.000 0.435 265 M N 2.581 122.191 119.600 0.017 0.000 2.371 265 M HA 0.394 4.884 4.480 0.016 0.000 0.287 265 M C -2.485 173.841 176.300 0.044 0.000 1.149 265 M CA -2.026 53.293 55.300 0.031 0.000 0.929 265 M CB 2.806 35.429 32.600 0.038 0.000 1.683 265 M HN 0.439 nan 8.290 nan 0.000 0.470 266 P HA 0.181 nan 4.420 nan 0.000 0.276 266 P C -1.385 175.969 177.300 0.090 0.000 1.244 266 P CA -0.486 62.649 63.100 0.059 0.000 0.801 266 P CB 0.719 32.448 31.700 0.048 0.000 1.006 267 K N 2.279 122.742 120.400 0.106 0.000 2.489 267 K HA 0.062 4.392 4.320 0.016 0.000 0.278 267 K C 0.275 176.978 176.600 0.172 0.000 1.000 267 K CA 0.171 56.555 56.287 0.161 0.000 1.012 267 K CB 0.024 32.604 32.500 0.134 0.000 0.903 267 K HN 0.424 nan 8.250 nan 0.000 0.485 268 M N 2.614 122.358 119.600 0.239 0.000 2.227 268 M HA 0.041 4.531 4.480 0.016 0.000 0.316 268 M C 0.678 177.154 176.300 0.295 0.000 1.144 268 M CA -0.374 55.045 55.300 0.199 0.000 1.121 268 M CB 0.484 33.151 32.600 0.113 0.000 1.440 268 M HN 0.545 nan 8.290 nan 0.000 0.473 269 N N 1.128 119.944 118.700 0.194 0.000 2.399 269 N HA 0.018 4.767 4.740 0.016 0.000 0.259 269 N C 0.105 175.788 175.510 0.289 0.000 1.160 269 N CA 0.217 53.395 53.050 0.212 0.000 0.946 269 N CB 0.297 38.849 38.487 0.108 0.000 1.156 269 N HN 0.450 nan 8.380 nan 0.000 0.489 270 F N 2.531 122.517 119.950 0.060 0.000 2.161 270 F HA -0.128 4.409 4.527 0.016 0.000 0.300 270 F C 2.347 178.229 175.800 0.136 0.000 1.089 270 F CA 0.966 59.047 58.000 0.135 0.000 1.282 270 F CB -0.990 38.145 39.000 0.225 0.000 1.010 270 F HN 0.629 nan 8.300 nan 0.000 0.485 271 A N 0.177 123.161 122.820 0.274 0.000 1.986 271 A HA -0.224 4.106 4.320 0.016 0.000 0.220 271 A C 1.976 179.609 177.584 0.081 0.000 1.171 271 A CA 2.039 54.169 52.037 0.156 0.000 0.640 271 A CB -0.695 18.369 19.000 0.106 0.000 0.811 271 A HN 0.379 nan 8.150 nan 0.000 0.451 272 N N -0.685 118.043 118.700 0.047 0.000 2.412 272 N HA 0.047 4.796 4.740 0.016 0.000 0.184 272 N C 1.339 176.775 175.510 -0.122 0.000 1.101 272 N CA 0.956 53.993 53.050 -0.022 0.000 0.881 272 N CB 0.264 38.744 38.487 -0.011 0.000 0.969 272 N HN 0.330 nan 8.380 nan 0.000 0.459 273 V N -0.336 119.441 119.914 -0.228 0.000 2.436 273 V HA 0.099 4.228 4.120 0.016 0.000 0.240 273 V C 0.328 176.039 176.094 -0.638 0.000 1.040 273 V CA 0.832 62.795 62.300 -0.562 0.000 1.052 273 V CB -0.225 31.022 31.823 -0.960 0.000 0.707 273 V HN 0.030 nan 8.190 nan 0.000 0.469 274 F N 1.018 120.909 119.950 -0.099 0.000 2.509 274 F HA 0.463 5.000 4.527 0.017 0.000 0.344 274 F C 0.258 176.035 175.800 -0.039 0.000 1.197 274 F CA -0.386 57.567 58.000 -0.080 0.000 1.294 274 F CB -0.508 38.444 39.000 -0.080 0.000 1.643 274 F HN -0.016 nan 8.300 nan 0.000 0.596 275 I N 1.978 122.572 120.570 0.039 0.000 2.662 275 I HA 0.148 4.327 4.170 0.016 0.000 0.285 275 I C 1.353 177.501 176.117 0.052 0.000 1.161 275 I CA 0.801 62.119 61.300 0.030 0.000 1.415 275 I CB -0.027 37.967 38.000 -0.010 0.000 1.385 275 I HN 0.794 nan 8.210 nan 0.000 0.552 276 G N 4.178 113.010 108.800 0.054 0.000 2.179 276 G HA2 -0.232 3.737 3.960 0.016 0.000 0.260 276 G HA3 -0.232 3.737 3.960 0.016 0.000 0.260 276 G C 0.472 175.407 174.900 0.059 0.000 0.977 276 G CA -0.065 45.064 45.100 0.049 0.000 0.641 276 G HN 1.003 nan 8.290 nan 0.000 0.533 277 A N 0.076 122.943 122.820 0.077 0.000 2.483 277 A HA 0.496 4.826 4.320 0.016 0.000 0.238 277 A C 0.830 178.438 177.584 0.040 0.000 1.070 277 A CA 0.516 52.587 52.037 0.057 0.000 0.770 277 A CB 0.174 19.203 19.000 0.048 0.000 1.008 277 A HN 0.957 nan 8.150 nan 0.000 0.497 278 N N 2.049 120.773 118.700 0.040 0.000 2.301 278 N HA -0.018 4.731 4.740 0.016 0.000 0.267 278 N C -1.737 173.775 175.510 0.004 0.000 1.304 278 N CA -1.156 51.923 53.050 0.048 0.000 0.851 278 N CB 0.619 39.181 38.487 0.124 0.000 1.070 278 N HN 0.219 nan 8.380 nan 0.000 0.483 279 P HA -0.126 nan 4.420 nan 0.000 0.218 279 P C 1.343 178.638 177.300 -0.008 0.000 1.146 279 P CA 1.074 64.182 63.100 0.013 0.000 0.813 279 P CB 0.257 31.972 31.700 0.026 0.000 0.778 280 L N -1.611 119.618 121.223 0.010 0.000 2.109 280 L HA -0.073 4.277 4.340 0.016 0.000 0.207 280 L C 2.458 179.178 176.870 -0.250 0.000 1.086 280 L CA 1.174 56.044 54.840 0.049 0.000 0.760 280 L CB -1.063 41.119 42.059 0.206 0.000 0.910 280 L HN -0.045 nan 8.230 nan 0.000 0.437 281 A N 0.104 122.590 122.820 -0.557 0.000 1.858 281 A HA -0.169 4.160 4.320 0.016 0.000 0.216 281 A C 2.346 179.630 177.584 -0.499 0.000 1.190 281 A CA 1.859 53.341 52.037 -0.926 0.000 0.617 281 A CB -0.936 17.653 19.000 -0.684 0.000 0.827 281 A HN 0.143 nan 8.150 nan 0.000 0.443 282 V N 0.626 120.385 119.914 -0.258 0.000 2.278 282 V HA -0.353 3.777 4.120 0.016 0.000 0.251 282 V C 2.362 178.400 176.094 -0.094 0.000 1.062 282 V CA 2.761 65.007 62.300 -0.089 0.000 1.038 282 V CB -0.963 30.893 31.823 0.055 0.000 0.646 282 V HN 0.765 nan 8.190 nan 0.000 0.447 283 D N -0.561 119.781 120.400 -0.098 0.000 2.092 283 D HA -0.201 4.448 4.640 0.016 0.000 0.193 283 D C 1.973 178.187 176.300 -0.143 0.000 0.994 283 D CA 1.517 55.483 54.000 -0.058 0.000 0.828 283 D CB -0.184 40.667 40.800 0.085 0.000 0.963 283 D HN 0.273 nan 8.370 nan 0.000 0.450 284 L N 0.269 121.292 121.223 -0.334 0.000 2.042 284 L HA -0.089 4.260 4.340 0.016 0.000 0.210 284 L C 2.148 178.846 176.870 -0.286 0.000 1.076 284 L CA 1.500 56.030 54.840 -0.515 0.000 0.749 284 L CB -0.623 40.957 42.059 -0.797 0.000 0.893 284 L HN 0.227 nan 8.230 nan 0.000 0.432 285 L N -0.672 120.393 121.223 -0.264 0.000 2.042 285 L HA -0.260 4.089 4.340 0.016 0.000 0.210 285 L C 2.520 179.374 176.870 -0.026 0.000 1.076 285 L CA 1.723 56.476 54.840 -0.145 0.000 0.749 285 L CB -0.616 41.324 42.059 -0.199 0.000 0.893 285 L HN 0.385 nan 8.230 nan 0.000 0.432 286 E N -0.148 119.953 120.200 -0.165 0.000 2.204 286 E HA -0.214 4.146 4.350 0.016 0.000 0.194 286 E C 1.974 178.466 176.600 -0.181 0.000 0.989 286 E CA 0.914 57.066 56.400 -0.414 0.000 0.824 286 E CB 0.089 29.448 29.700 -0.568 0.000 0.756 286 E HN 0.436 nan 8.360 nan 0.000 0.477 287 K N -0.390 119.947 120.400 -0.106 0.000 2.361 287 K HA 0.120 4.449 4.320 0.016 0.000 0.196 287 K C 1.832 178.441 176.600 0.015 0.000 1.039 287 K CA 0.352 56.620 56.287 -0.032 0.000 1.001 287 K CB 0.283 32.771 32.500 -0.020 0.000 0.795 287 K HN 0.058 nan 8.250 nan 0.000 0.495 288 M N 0.086 119.682 119.600 -0.007 0.000 2.357 288 M HA 0.037 4.526 4.480 0.016 0.000 0.266 288 M C 0.593 176.932 176.300 0.065 0.000 1.095 288 M CA 0.970 56.286 55.300 0.026 0.000 1.156 288 M CB 0.361 32.942 32.600 -0.032 0.000 1.365 288 M HN -0.017 nan 8.290 nan 0.000 0.447 289 L N 1.545 122.782 121.223 0.024 0.000 2.865 289 L HA 0.234 4.583 4.340 0.016 0.000 0.233 289 L C -0.810 176.258 176.870 0.330 0.000 1.320 289 L CA -0.620 54.204 54.840 -0.027 0.000 1.225 289 L CB -0.248 41.775 42.059 -0.060 0.000 1.542 289 L HN -0.063 nan 8.230 nan 0.000 0.432 290 V N 0.789 120.951 119.914 0.414 0.000 2.427 290 V HA 0.093 4.223 4.120 0.016 0.000 0.286 290 V C 1.015 177.375 176.094 0.443 0.000 1.034 290 V CA -0.511 62.004 62.300 0.358 0.000 0.893 290 V CB 2.383 34.328 31.823 0.204 0.000 0.982 290 V HN 0.350 nan 8.190 nan 0.000 0.452 291 L N 2.860 124.287 121.223 0.340 0.000 1.994 291 L HA -0.005 4.345 4.340 0.016 0.000 0.208 291 L C 1.303 178.282 176.870 0.182 0.000 1.071 291 L CA 1.741 56.719 54.840 0.231 0.000 0.745 291 L CB -0.465 41.716 42.059 0.204 0.000 0.892 291 L HN 0.787 nan 8.230 nan 0.000 0.431 292 D N -1.037 119.458 120.400 0.158 0.000 2.342 292 D HA -0.020 4.629 4.640 0.016 0.000 0.260 292 D C 1.414 177.795 176.300 0.135 0.000 1.278 292 D CA 0.737 54.812 54.000 0.124 0.000 0.910 292 D CB 1.062 41.915 40.800 0.088 0.000 1.079 292 D HN 0.384 nan 8.370 nan 0.000 0.496 293 S N 2.650 118.429 115.700 0.132 0.000 2.447 293 S HA -0.169 4.310 4.470 0.016 0.000 0.233 293 S C 1.154 175.819 174.600 0.109 0.000 1.006 293 S CA 0.525 58.804 58.200 0.131 0.000 0.957 293 S CB 0.102 63.375 63.200 0.123 0.000 0.773 293 S HN 0.404 nan 8.310 nan 0.000 0.507 294 D N 1.960 122.414 120.400 0.090 0.000 2.310 294 D HA 0.017 4.667 4.640 0.016 0.000 0.212 294 D C 1.397 177.741 176.300 0.073 0.000 0.965 294 D CA 0.945 54.987 54.000 0.071 0.000 0.879 294 D CB -0.040 40.793 40.800 0.056 0.000 0.921 294 D HN 0.622 nan 8.370 nan 0.000 0.510 295 K N -0.202 120.251 120.400 0.087 0.000 2.402 295 K HA 0.191 4.521 4.320 0.016 0.000 0.204 295 K C 0.448 177.106 176.600 0.097 0.000 1.056 295 K CA -0.354 55.983 56.287 0.082 0.000 1.069 295 K CB 1.363 33.908 32.500 0.075 0.000 0.888 295 K HN -0.083 nan 8.250 nan 0.000 0.546 296 R N 1.513 122.086 120.500 0.121 0.000 2.590 296 R HA 0.156 4.505 4.340 0.016 0.000 0.274 296 R C 0.306 176.670 176.300 0.108 0.000 1.061 296 R CA -0.178 56.003 56.100 0.135 0.000 1.081 296 R CB 0.529 30.935 30.300 0.176 0.000 0.984 296 R HN 0.104 nan 8.270 nan 0.000 0.448 297 I N 2.047 122.675 120.570 0.097 0.000 2.815 297 I HA -0.102 4.077 4.170 0.016 0.000 0.291 297 I C 0.872 177.052 176.117 0.105 0.000 1.209 297 I CA 0.624 61.979 61.300 0.092 0.000 1.431 297 I CB 0.742 38.790 38.000 0.080 0.000 1.351 297 I HN 0.723 nan 8.210 nan 0.000 0.585 298 T N 3.749 118.365 114.554 0.103 0.000 2.847 298 T HA 0.461 4.820 4.350 0.016 0.000 0.279 298 T C 1.052 175.818 174.700 0.111 0.000 0.984 298 T CA -0.183 61.986 62.100 0.116 0.000 0.988 298 T CB 1.572 70.504 68.868 0.105 0.000 1.040 298 T HN 0.703 nan 8.240 nan 0.000 0.528 299 A N 1.133 124.026 122.820 0.122 0.000 1.877 299 A HA 0.196 4.525 4.320 0.016 0.000 0.216 299 A C 2.694 180.300 177.584 0.036 0.000 1.186 299 A CA 1.909 53.977 52.037 0.053 0.000 0.620 299 A CB -1.638 17.365 19.000 0.005 0.000 0.822 299 A HN 1.295 nan 8.150 nan 0.000 0.443 300 A N -0.771 122.085 122.820 0.060 0.000 1.892 300 A HA -0.275 4.054 4.320 0.016 0.000 0.218 300 A C 2.135 179.763 177.584 0.074 0.000 1.188 300 A CA 1.977 54.053 52.037 0.065 0.000 0.631 300 A CB -0.674 18.372 19.000 0.077 0.000 0.822 300 A HN 0.652 nan 8.150 nan 0.000 0.447 301 Q N -0.904 118.948 119.800 0.085 0.000 2.084 301 Q HA -0.057 4.293 4.340 0.016 0.000 0.202 301 Q C 2.359 178.433 176.000 0.124 0.000 0.978 301 Q CA 1.551 57.412 55.803 0.097 0.000 0.844 301 Q CB -0.362 28.435 28.738 0.098 0.000 0.898 301 Q HN 0.698 nan 8.270 nan 0.000 0.426 302 A N 0.327 123.226 122.820 0.132 0.000 2.014 302 A HA -0.083 4.247 4.320 0.016 0.000 0.218 302 A C 1.964 179.721 177.584 0.288 0.000 1.163 302 A CA 0.704 52.870 52.037 0.215 0.000 0.652 302 A CB -0.472 18.635 19.000 0.179 0.000 0.808 302 A HN 0.296 nan 8.150 nan 0.000 0.449 303 L N -0.875 120.405 121.223 0.094 0.000 2.187 303 L HA -0.188 4.162 4.340 0.016 0.000 0.213 303 L C 2.712 179.475 176.870 -0.178 0.000 1.100 303 L CA 1.036 55.881 54.840 0.008 0.000 0.765 303 L CB -0.298 41.751 42.059 -0.015 0.000 0.904 303 L HN 0.430 nan 8.230 nan 0.000 0.437 304 A N -2.310 120.417 122.820 -0.155 0.000 2.251 304 A HA -0.054 4.275 4.320 0.016 0.000 0.209 304 A C 0.968 178.570 177.584 0.031 0.000 1.187 304 A CA -0.108 51.788 52.037 -0.236 0.000 0.823 304 A CB -0.579 18.402 19.000 -0.032 0.000 0.846 304 A HN 0.329 nan 8.150 nan 0.000 0.486 305 H N 0.167 119.297 119.070 0.100 0.000 2.764 305 H HA 0.326 4.891 4.556 0.015 0.000 0.341 305 H C 1.415 176.804 175.328 0.101 0.000 1.072 305 H CA 0.399 56.517 56.048 0.116 0.000 1.444 305 H CB 1.213 31.066 29.762 0.152 0.000 1.458 305 H HN 0.149 nan 8.280 nan 0.000 0.572 306 A N 5.230 127.862 122.820 -0.314 0.000 1.997 306 A HA -0.286 4.044 4.320 0.016 0.000 0.221 306 A C 1.977 179.580 177.584 0.032 0.000 1.172 306 A CA 1.571 53.531 52.037 -0.129 0.000 0.645 306 A CB -1.031 17.841 19.000 -0.213 0.000 0.813 306 A HN 0.870 nan 8.150 nan 0.000 0.454 307 Y N -0.527 119.786 120.300 0.022 0.000 2.298 307 Y HA -0.185 4.375 4.550 0.016 0.000 0.287 307 Y C 1.035 176.761 175.900 -0.290 0.000 1.164 307 Y CA 1.368 59.367 58.100 -0.168 0.000 1.229 307 Y CB -0.383 37.858 38.460 -0.364 0.000 0.977 307 Y HN 0.333 nan 8.280 nan 0.000 0.538 308 F N -1.148 118.892 119.950 0.150 0.000 2.668 308 F HA 0.364 4.901 4.527 0.016 0.000 0.297 308 F C 1.931 177.765 175.800 0.056 0.000 1.124 308 F CA 0.112 58.160 58.000 0.081 0.000 1.353 308 F CB -0.370 38.781 39.000 0.251 0.000 0.992 308 F HN 0.042 nan 8.300 nan 0.000 0.524 309 A N 0.039 122.927 122.820 0.114 0.000 1.986 309 A HA -0.216 4.113 4.320 0.016 0.000 0.220 309 A C 2.253 179.818 177.584 -0.030 0.000 1.171 309 A CA 1.518 53.598 52.037 0.073 0.000 0.640 309 A CB -0.284 18.725 19.000 0.015 0.000 0.811 309 A HN 0.312 nan 8.150 nan 0.000 0.451 310 Q N -2.021 117.679 119.800 -0.166 0.000 2.297 310 Q HA -0.085 4.264 4.340 0.016 0.000 0.204 310 Q C 1.082 176.690 176.000 -0.654 0.000 0.962 310 Q CA 1.301 56.837 55.803 -0.445 0.000 0.879 310 Q CB -0.172 28.180 28.738 -0.644 0.000 0.947 310 Q HN 0.940 nan 8.270 nan 0.000 0.462 311 Y N -1.922 118.268 120.300 -0.185 0.000 2.526 311 Y HA 0.091 4.650 4.550 0.014 0.000 0.265 311 Y C 0.838 176.480 175.900 -0.430 0.000 1.092 311 Y CA -0.590 57.248 58.100 -0.438 0.000 1.277 311 Y CB 0.132 38.086 38.460 -0.843 0.000 1.228 311 Y HN 0.090 nan 8.280 nan 0.000 0.507 312 H N 1.990 120.975 119.070 -0.143 0.000 3.034 312 H HA 0.158 4.724 4.556 0.016 0.000 0.324 312 H C -0.957 174.430 175.328 0.099 0.000 1.015 312 H CA 0.162 56.268 56.048 0.096 0.000 1.429 312 H CB 0.298 30.184 29.762 0.205 0.000 1.429 312 H HN 0.094 nan 8.280 nan 0.000 0.585 313 D N 6.625 126.911 120.400 -0.189 0.000 2.375 313 D HA 0.146 4.795 4.640 0.016 0.000 0.241 313 D C -2.251 173.939 176.300 -0.184 0.000 1.361 313 D CA -1.871 51.980 54.000 -0.250 0.000 0.995 313 D CB 1.564 42.340 40.800 -0.041 0.000 1.312 313 D HN 0.352 nan 8.370 nan 0.000 0.576 314 P HA -0.019 nan 4.420 nan 0.000 0.228 314 P C 0.234 177.551 177.300 0.028 0.000 1.151 314 P CA 0.644 63.728 63.100 -0.025 0.000 0.770 314 P CB 0.573 32.276 31.700 0.005 0.000 0.786 315 D N -0.640 119.761 120.400 0.002 0.000 2.349 315 D HA 0.001 4.650 4.640 0.016 0.000 0.214 315 D C 0.272 176.595 176.300 0.038 0.000 1.063 315 D CA 0.587 54.601 54.000 0.024 0.000 0.847 315 D CB 0.126 40.932 40.800 0.010 0.000 0.933 315 D HN 0.172 nan 8.370 nan 0.000 0.513 316 D N 0.713 121.145 120.400 0.053 0.000 2.952 316 D HA 0.086 4.736 4.640 0.016 0.000 0.373 316 D C -0.735 175.631 176.300 0.111 0.000 1.360 316 D CA -0.134 53.907 54.000 0.069 0.000 0.788 316 D CB 0.034 40.870 40.800 0.060 0.000 1.192 316 D HN -0.113 nan 8.370 nan 0.000 0.462 317 E N 1.443 121.719 120.200 0.126 0.000 3.352 317 E HA 0.222 4.581 4.350 0.016 0.000 0.254 317 E C -2.454 174.247 176.600 0.168 0.000 1.229 317 E CA -1.451 55.044 56.400 0.157 0.000 0.949 317 E CB 1.523 31.329 29.700 0.176 0.000 1.373 317 E HN 0.228 nan 8.360 nan 0.000 0.392 318 P HA 0.070 nan 4.420 nan 0.000 0.274 318 P C 0.210 177.683 177.300 0.288 0.000 1.237 318 P CA -0.398 62.830 63.100 0.214 0.000 0.793 318 P CB 1.066 32.888 31.700 0.204 0.000 0.977 319 V N -1.701 118.340 119.914 0.211 0.000 3.262 319 V HA 0.813 4.943 4.120 0.016 0.000 0.313 319 V C 0.165 176.315 176.094 0.094 0.000 1.070 319 V CA -1.110 61.265 62.300 0.124 0.000 1.049 319 V CB 0.388 32.244 31.823 0.055 0.000 1.157 319 V HN 0.722 nan 8.190 nan 0.000 0.454 320 A N 0.629 123.293 122.820 -0.261 0.000 2.302 320 A HA 0.538 4.868 4.320 0.016 0.000 0.285 320 A C -0.044 177.527 177.584 -0.022 0.000 1.105 320 A CA -0.522 51.276 52.037 -0.398 0.000 0.816 320 A CB -0.054 18.471 19.000 -0.792 0.000 1.067 320 A HN 0.964 nan 8.150 nan 0.000 0.489 321 D N 1.333 121.775 120.400 0.069 0.000 2.419 321 D HA 0.268 4.918 4.640 0.016 0.000 0.236 321 D C -2.242 174.225 176.300 0.279 0.000 1.165 321 D CA -0.429 53.664 54.000 0.155 0.000 0.882 321 D CB -0.088 40.795 40.800 0.138 0.000 1.201 321 D HN 0.211 nan 8.370 nan 0.000 0.443 322 P HA -0.037 nan 4.420 nan 0.000 0.264 322 P C -0.859 176.544 177.300 0.172 0.000 1.183 322 P CA 0.353 63.544 63.100 0.151 0.000 0.763 322 P CB 0.091 31.851 31.700 0.100 0.000 0.807 323 Y N 2.933 123.161 120.300 -0.121 0.000 2.376 323 Y HA 0.242 4.801 4.550 0.014 0.000 0.326 323 Y C -0.210 175.627 175.900 -0.106 0.000 0.970 323 Y CA -1.099 56.822 58.100 -0.298 0.000 1.248 323 Y CB 0.676 38.810 38.460 -0.544 0.000 1.117 323 Y HN 0.258 nan 8.280 nan 0.000 0.476 324 D N 5.821 125.985 120.400 -0.393 0.000 2.342 324 D HA 0.008 4.658 4.640 0.016 0.000 0.260 324 D C 0.086 176.133 176.300 -0.422 0.000 1.278 324 D CA 0.255 54.087 54.000 -0.280 0.000 0.910 324 D CB 0.878 41.607 40.800 -0.118 0.000 1.079 324 D HN 0.817 nan 8.370 nan 0.000 0.496 325 Q N 1.781 121.383 119.800 -0.329 0.000 2.189 325 Q HA 0.046 4.396 4.340 0.016 0.000 0.221 325 Q C 1.114 176.922 176.000 -0.320 0.000 0.848 325 Q CA -0.265 55.334 55.803 -0.339 0.000 1.007 325 Q CB 0.071 28.657 28.738 -0.253 0.000 1.116 325 Q HN 0.368 nan 8.270 nan 0.000 0.481 326 S N 0.896 116.532 115.700 -0.108 0.000 2.442 326 S HA -0.195 4.284 4.470 0.016 0.000 0.236 326 S C 1.744 176.348 174.600 0.008 0.000 1.007 326 S CA 0.863 59.029 58.200 -0.056 0.000 0.965 326 S CB -0.967 62.233 63.200 -0.000 0.000 0.773 326 S HN 0.604 nan 8.310 nan 0.000 0.504 327 F N 2.229 122.243 119.950 0.106 0.000 2.250 327 F HA 0.075 4.611 4.527 0.014 0.000 0.301 327 F C 2.061 178.041 175.800 0.299 0.000 1.077 327 F CA 1.135 59.286 58.000 0.252 0.000 1.348 327 F CB -0.750 38.529 39.000 0.465 0.000 1.040 327 F HN 0.072 nan 8.300 nan 0.000 0.509 328 E N 0.972 120.763 120.200 -0.682 0.000 2.209 328 E HA -0.173 4.187 4.350 0.016 0.000 0.196 328 E C 2.217 178.757 176.600 -0.099 0.000 0.993 328 E CA 1.509 57.632 56.400 -0.462 0.000 0.819 328 E CB -0.428 28.945 29.700 -0.545 0.000 0.745 328 E HN 0.648 nan 8.360 nan 0.000 0.477 329 S N -0.282 115.385 115.700 -0.055 0.000 2.540 329 S HA 0.122 4.602 4.470 0.016 0.000 0.218 329 S C 0.849 175.482 174.600 0.055 0.000 0.977 329 S CA -0.455 57.740 58.200 -0.008 0.000 0.918 329 S CB 0.387 63.564 63.200 -0.038 0.000 0.806 329 S HN -0.023 nan 8.310 nan 0.000 0.496 330 R N 0.844 121.423 120.500 0.133 0.000 2.457 330 R HA 0.442 4.792 4.340 0.016 0.000 0.284 330 R C -1.686 174.727 176.300 0.189 0.000 1.024 330 R CA -0.355 55.819 56.100 0.123 0.000 1.025 330 R CB 0.684 31.041 30.300 0.096 0.000 1.063 330 R HN 0.099 nan 8.270 nan 0.000 0.493 331 D N 3.450 123.888 120.400 0.064 0.000 2.461 331 D HA 0.309 4.958 4.640 0.016 0.000 0.240 331 D C -1.000 175.263 176.300 -0.062 0.000 1.094 331 D CA -0.229 53.817 54.000 0.077 0.000 0.868 331 D CB 0.646 41.475 40.800 0.047 0.000 1.062 331 D HN 0.279 nan 8.370 nan 0.000 0.530 332 L N 2.131 123.281 121.223 -0.123 0.000 2.279 332 L HA 0.578 4.928 4.340 0.016 0.000 0.262 332 L C -0.149 176.606 176.870 -0.193 0.000 1.019 332 L CA -1.238 53.336 54.840 -0.445 0.000 0.823 332 L CB 1.471 42.729 42.059 -1.335 0.000 1.358 332 L HN 0.119 nan 8.230 nan 0.000 0.432 333 L N 0.749 121.846 121.223 -0.210 0.000 2.421 333 L HA 0.298 4.647 4.340 0.016 0.000 0.263 333 L C 1.269 178.165 176.870 0.043 0.000 1.122 333 L CA -0.389 54.428 54.840 -0.039 0.000 0.804 333 L CB 1.141 43.168 42.059 -0.054 0.000 1.150 333 L HN 0.555 nan 8.230 nan 0.000 0.457 334 I N 0.481 121.152 120.570 0.169 0.000 2.113 334 I HA -0.360 3.819 4.170 0.016 0.000 0.242 334 I C 1.719 177.896 176.117 0.099 0.000 1.057 334 I CA 1.547 62.983 61.300 0.226 0.000 1.314 334 I CB -0.244 37.852 38.000 0.159 0.000 1.022 334 I HN 0.753 nan 8.210 nan 0.000 0.408 335 D N 0.472 120.871 120.400 -0.002 0.000 2.182 335 D HA -0.172 4.477 4.640 0.016 0.000 0.201 335 D C 2.169 178.409 176.300 -0.100 0.000 0.986 335 D CA 1.200 55.158 54.000 -0.070 0.000 0.847 335 D CB -0.164 40.596 40.800 -0.067 0.000 0.942 335 D HN 0.497 nan 8.370 nan 0.000 0.467 336 E N -0.805 119.312 120.200 -0.138 0.000 2.076 336 E HA -0.111 4.248 4.350 0.016 0.000 0.190 336 E C 2.168 178.617 176.600 -0.251 0.000 0.979 336 E CA 0.440 56.696 56.400 -0.239 0.000 0.807 336 E CB -0.194 29.293 29.700 -0.355 0.000 0.761 336 E HN 0.422 nan 8.360 nan 0.000 0.454 337 W N 1.913 123.150 121.300 -0.105 0.000 2.363 337 W HA -0.150 4.519 4.660 0.015 0.000 0.296 337 W C 2.505 178.975 176.519 -0.081 0.000 1.212 337 W CA 0.764 58.041 57.345 -0.114 0.000 1.260 337 W CB 0.054 29.525 29.460 0.018 0.000 1.131 337 W HN 0.007 nan 8.180 nan 0.000 0.530 338 K N 0.165 120.588 120.400 0.038 0.000 2.057 338 K HA -0.198 4.131 4.320 0.016 0.000 0.206 338 K C 2.330 178.930 176.600 0.000 0.000 1.050 338 K CA 1.719 57.816 56.287 -0.317 0.000 0.935 338 K CB -0.500 31.546 32.500 -0.756 0.000 0.715 338 K HN -0.021 nan 8.250 nan 0.000 0.439 339 S N 0.601 116.291 115.700 -0.016 0.000 2.383 339 S HA -0.065 4.415 4.470 0.016 0.000 0.227 339 S C 1.950 176.600 174.600 0.083 0.000 1.026 339 S CA 0.809 59.031 58.200 0.036 0.000 0.981 339 S CB -0.245 62.938 63.200 -0.029 0.000 0.818 339 S HN 0.357 nan 8.310 nan 0.000 0.472 340 L N 0.779 122.016 121.223 0.023 0.000 2.012 340 L HA -0.136 4.213 4.340 0.016 0.000 0.210 340 L C 2.780 179.810 176.870 0.267 0.000 1.073 340 L CA 1.833 56.688 54.840 0.025 0.000 0.748 340 L CB -1.180 40.685 42.059 -0.324 0.000 0.891 340 L HN 0.382 nan 8.230 nan 0.000 0.431 341 T N -1.518 113.270 114.554 0.391 0.000 2.701 341 T HA -0.250 4.109 4.350 0.016 0.000 0.263 341 T C 1.687 176.579 174.700 0.319 0.000 1.040 341 T CA 1.332 63.744 62.100 0.520 0.000 1.147 341 T CB -0.478 68.820 68.868 0.716 0.000 0.865 341 T HN 0.235 nan 8.240 nan 0.000 0.426 342 Y N 2.579 122.899 120.300 0.035 0.000 2.102 342 Y HA -0.266 4.294 4.550 0.017 0.000 0.280 342 Y C 2.093 177.873 175.900 -0.200 0.000 1.178 342 Y CA 1.655 59.482 58.100 -0.455 0.000 1.146 342 Y CB -0.696 37.416 38.460 -0.579 0.000 0.968 342 Y HN 0.169 nan 8.280 nan 0.000 0.504 343 D N -0.150 120.206 120.400 -0.074 0.000 2.133 343 D HA -0.175 4.474 4.640 0.016 0.000 0.195 343 D C 2.071 178.329 176.300 -0.071 0.000 0.997 343 D CA 1.645 55.589 54.000 -0.094 0.000 0.840 343 D CB -0.212 40.598 40.800 0.017 0.000 0.947 343 D HN 0.468 nan 8.370 nan 0.000 0.452 344 E N 0.198 120.414 120.200 0.028 0.000 2.150 344 E HA -0.067 4.292 4.350 0.016 0.000 0.193 344 E C 2.399 179.022 176.600 0.038 0.000 0.985 344 E CA 0.195 56.631 56.400 0.060 0.000 0.814 344 E CB -0.035 29.722 29.700 0.095 0.000 0.752 344 E HN 0.189 nan 8.360 nan 0.000 0.466 345 V N 1.680 121.575 119.914 -0.031 0.000 2.307 345 V HA -0.216 3.914 4.120 0.016 0.000 0.245 345 V C 2.352 178.414 176.094 -0.054 0.000 1.045 345 V CA 1.079 63.358 62.300 -0.035 0.000 1.024 345 V CB -0.327 31.447 31.823 -0.082 0.000 0.651 345 V HN 0.195 nan 8.190 nan 0.000 0.449 346 I N 1.335 121.763 120.570 -0.236 0.000 2.286 346 I HA -0.151 4.028 4.170 0.016 0.000 0.248 346 I C 2.432 178.516 176.117 -0.055 0.000 1.115 346 I CA 2.264 63.433 61.300 -0.218 0.000 1.392 346 I CB -1.151 36.603 38.000 -0.409 0.000 1.065 346 I HN 0.550 nan 8.210 nan 0.000 0.418 347 S N -0.409 115.281 115.700 -0.018 0.000 2.575 347 S HA 0.016 4.496 4.470 0.016 0.000 0.215 347 S C 0.702 175.348 174.600 0.078 0.000 0.966 347 S CA -0.524 57.688 58.200 0.019 0.000 0.911 347 S CB -0.853 62.354 63.200 0.012 0.000 0.780 347 S HN 0.175 nan 8.310 nan 0.000 0.514 348 F N 2.836 122.778 119.950 -0.013 0.000 2.607 348 F HA 0.390 4.927 4.527 0.017 0.000 0.374 348 F C -0.319 175.490 175.800 0.014 0.000 1.104 348 F CA -0.330 57.676 58.000 0.010 0.000 1.296 348 F CB 0.627 39.642 39.000 0.025 0.000 1.085 348 F HN -0.044 nan 8.300 nan 0.000 0.584 349 V N 8.412 127.803 119.914 -0.872 0.000 2.409 349 V HA 0.336 4.466 4.120 0.016 0.000 0.291 349 V C -1.948 173.433 176.094 -1.187 0.000 1.020 349 V CA -1.701 60.160 62.300 -0.732 0.000 0.848 349 V CB 1.357 32.974 31.823 -0.343 0.000 0.990 349 V HN 0.688 nan 8.190 nan 0.000 0.430 350 P HA 0.244 nan 4.420 nan 0.000 0.270 350 P C -2.587 174.581 177.300 -0.219 0.000 1.223 350 P CA -1.249 61.598 63.100 -0.421 0.000 0.785 350 P CB -0.220 31.460 31.700 -0.033 0.000 0.923 351 P HA 0.180 nan 4.420 nan 0.000 0.271 351 P C -2.145 175.141 177.300 -0.022 0.000 1.218 351 P CA -0.889 62.195 63.100 -0.026 0.000 0.780 351 P CB -1.067 30.657 31.700 0.039 0.000 0.901 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726