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 1g3i_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 2 T N 3.216 117.764 114.554 -0.011 0.000 3.187 2 T HA 0.459 4.809 4.350 0.000 0.000 0.328 2 T C -0.767 173.904 174.700 -0.048 0.000 0.951 2 T CA -0.638 61.455 62.100 -0.011 0.000 1.049 2 T CB 0.365 69.261 68.868 0.047 0.000 1.015 2 T HN 0.455 nan 8.240 nan 0.000 0.461 3 I N 3.531 124.053 120.570 -0.080 0.000 2.355 3 I HA 0.600 4.770 4.170 0.000 0.000 0.288 3 I C -0.116 175.947 176.117 -0.089 0.000 0.999 3 I CA -1.064 60.174 61.300 -0.103 0.000 1.163 3 I CB 1.229 39.151 38.000 -0.130 0.000 1.316 3 I HN 0.341 nan 8.210 nan 0.000 0.454 4 V N 5.520 125.375 119.914 -0.097 0.000 2.823 4 V HA 0.745 4.865 4.120 0.000 0.000 0.312 4 V C -0.671 175.369 176.094 -0.091 0.000 1.072 4 V CA -0.221 62.026 62.300 -0.087 0.000 0.937 4 V CB 2.407 34.178 31.823 -0.087 0.000 1.013 4 V HN 0.836 nan 8.190 nan 0.000 0.430 5 S N 4.293 119.951 115.700 -0.070 0.000 2.614 5 S HA 0.788 5.258 4.470 0.000 0.000 0.288 5 S C -1.457 173.116 174.600 -0.046 0.000 1.137 5 S CA -0.452 57.713 58.200 -0.058 0.000 0.992 5 S CB 1.506 64.682 63.200 -0.040 0.000 1.026 5 S HN 0.806 nan 8.310 nan 0.000 0.486 6 V N 5.242 125.129 119.914 -0.045 0.000 2.628 6 V HA 0.663 4.783 4.120 0.000 0.000 0.306 6 V C -0.019 176.065 176.094 -0.016 0.000 1.045 6 V CA -0.907 61.374 62.300 -0.031 0.000 0.905 6 V CB 1.873 33.673 31.823 -0.037 0.000 0.997 6 V HN 0.857 nan 8.190 nan 0.000 0.436 7 R N 4.272 124.767 120.500 -0.009 0.000 2.388 7 R HA 0.634 4.974 4.340 0.000 0.000 0.314 7 R C -1.055 175.245 176.300 0.001 0.000 0.959 7 R CA -0.626 55.474 56.100 -0.001 0.000 0.851 7 R CB 0.943 31.243 30.300 0.000 0.000 1.168 7 R HN 0.725 nan 8.270 nan 0.000 0.472 8 R N 3.521 124.024 120.500 0.005 0.000 2.515 8 R HA 0.173 4.513 4.340 0.000 0.000 0.278 8 R C -1.119 175.187 176.300 0.009 0.000 1.107 8 R CA -0.791 55.312 56.100 0.005 0.000 0.945 8 R CB 1.528 31.831 30.300 0.004 0.000 1.219 8 R HN 0.870 nan 8.270 nan 0.000 0.434 9 N N 1.040 119.744 118.700 0.007 0.000 2.806 9 N HA -0.155 4.585 4.740 0.000 0.000 0.248 9 N C 0.567 176.083 175.510 0.010 0.000 1.081 9 N CA 1.378 54.433 53.050 0.008 0.000 0.680 9 N CB -1.066 37.427 38.487 0.009 0.000 0.941 9 N HN 1.063 nan 8.380 nan 0.000 0.554 10 G N -1.350 107.455 108.800 0.009 0.000 2.225 10 G HA2 -0.371 3.589 3.960 0.000 0.000 0.272 10 G HA3 -0.371 3.589 3.960 0.000 0.000 0.272 10 G C -0.137 174.771 174.900 0.014 0.000 0.996 10 G CA 0.865 45.972 45.100 0.010 0.000 0.710 10 G HN 0.490 nan 8.290 nan 0.000 0.522 11 Q N -0.588 119.222 119.800 0.016 0.000 2.282 11 Q HA 0.643 4.983 4.340 0.000 0.000 0.260 11 Q C -0.465 175.549 176.000 0.023 0.000 0.964 11 Q CA -0.532 55.285 55.803 0.023 0.000 0.880 11 Q CB 2.455 31.209 28.738 0.028 0.000 1.286 11 Q HN 0.190 nan 8.270 nan 0.000 0.445 12 V N 3.018 122.949 119.914 0.028 0.000 2.483 12 V HA 0.520 4.640 4.120 0.000 0.000 0.297 12 V C -0.403 175.709 176.094 0.030 0.000 1.027 12 V CA -0.641 61.673 62.300 0.024 0.000 0.855 12 V CB 2.079 33.917 31.823 0.024 0.000 0.995 12 V HN 0.502 nan 8.190 nan 0.000 0.424 13 V N 4.781 124.704 119.914 0.016 0.000 2.914 13 V HA 0.708 4.829 4.120 0.000 0.000 0.314 13 V C -0.669 175.410 176.094 -0.025 0.000 1.084 13 V CA -0.841 61.464 62.300 0.008 0.000 0.963 13 V CB 2.373 34.194 31.823 -0.004 0.000 1.025 13 V HN 0.500 nan 8.190 nan 0.000 0.432 14 V N 2.002 121.897 119.914 -0.031 0.000 2.509 14 V HA 0.769 4.889 4.120 0.000 0.000 0.289 14 V C 0.349 176.395 176.094 -0.080 0.000 1.026 14 V CA -0.023 62.246 62.300 -0.051 0.000 0.872 14 V CB 1.614 33.426 31.823 -0.018 0.000 1.017 14 V HN 1.111 nan 8.190 nan 0.000 0.436 15 G N 2.344 111.065 108.800 -0.131 0.000 2.511 15 G HA2 0.878 4.838 3.960 0.000 0.000 0.318 15 G HA3 0.878 4.838 3.960 0.000 0.000 0.318 15 G C -0.343 174.469 174.900 -0.147 0.000 1.210 15 G CA -0.430 44.570 45.100 -0.167 0.000 0.969 15 G HN 1.111 nan 8.290 nan 0.000 0.484 16 G N -0.104 108.633 108.800 -0.106 0.000 2.703 16 G HA2 0.525 4.485 3.960 0.000 0.000 0.294 16 G HA3 0.525 4.485 3.960 0.000 0.000 0.294 16 G C -0.479 174.467 174.900 0.076 0.000 1.451 16 G CA -0.285 44.775 45.100 -0.065 0.000 0.869 16 G HN 0.713 nan 8.290 nan 0.000 0.516 17 D N -0.429 120.044 120.400 0.121 0.000 2.080 17 D HA 0.426 5.066 4.640 0.000 0.000 0.267 17 D C 0.904 177.244 176.300 0.067 0.000 1.165 17 D CA 0.461 54.572 54.000 0.186 0.000 0.982 17 D CB 0.543 41.422 40.800 0.131 0.000 1.172 17 D HN 1.203 nan 8.370 nan 0.000 0.503 18 G N -0.898 107.916 108.800 0.023 0.000 5.602 18 G HA2 0.043 4.003 3.960 0.000 0.000 0.197 18 G HA3 0.043 4.003 3.960 0.000 0.000 0.197 18 G C -0.570 174.335 174.900 0.009 0.000 0.705 18 G CA -0.412 44.694 45.100 0.010 0.000 0.662 18 G HN 0.426 nan 8.290 nan 0.000 0.365 19 Q N 1.438 121.246 119.800 0.015 0.000 2.398 19 Q HA 0.463 4.803 4.340 0.000 0.000 0.251 19 Q C -0.633 175.386 176.000 0.033 0.000 0.999 19 Q CA -0.393 55.428 55.803 0.029 0.000 0.874 19 Q CB 1.547 30.315 28.738 0.050 0.000 1.215 19 Q HN 0.044 nan 8.270 nan 0.000 0.470 20 V N 3.838 123.769 119.914 0.028 0.000 2.338 20 V HA 0.150 4.270 4.120 0.000 0.000 0.255 20 V C -0.110 175.999 176.094 0.025 0.000 1.082 20 V CA -0.166 62.144 62.300 0.016 0.000 0.951 20 V CB 0.628 32.460 31.823 0.015 0.000 1.102 20 V HN 0.668 nan 8.190 nan 0.000 0.489 21 S N 5.778 121.491 115.700 0.023 0.000 2.525 21 S HA 0.648 5.118 4.470 0.000 0.000 0.278 21 S C -0.438 174.157 174.600 -0.008 0.000 1.234 21 S CA -0.444 57.789 58.200 0.056 0.000 1.058 21 S CB 1.527 64.812 63.200 0.142 0.000 0.983 21 S HN 0.513 nan 8.310 nan 0.000 0.495 22 L N 3.596 124.834 121.223 0.025 0.000 2.388 22 L HA 0.651 4.991 4.340 0.000 0.000 0.267 22 L C 0.654 177.542 176.870 0.029 0.000 0.995 22 L CA 0.897 55.737 54.840 0.000 0.000 0.864 22 L CB -0.038 42.023 42.059 0.004 0.000 1.216 22 L HN 0.923 nan 8.230 nan 0.000 0.430 23 G N 4.393 113.199 108.800 0.009 0.000 2.595 23 G HA2 -0.343 3.617 3.960 0.000 0.000 0.297 23 G HA3 -0.343 3.617 3.960 0.000 0.000 0.297 23 G C 0.621 175.621 174.900 0.167 0.000 1.181 23 G CA 0.435 45.566 45.100 0.052 0.000 0.963 23 G HN 0.580 nan 8.290 nan 0.000 0.541 24 N N 1.850 120.646 118.700 0.161 0.000 2.197 24 N HA 0.237 4.977 4.740 0.000 0.000 0.228 24 N C 0.662 176.247 175.510 0.125 0.000 1.212 24 N CA 1.117 54.286 53.050 0.199 0.000 0.883 24 N CB 0.999 39.551 38.487 0.109 0.000 1.107 24 N HN 0.951 nan 8.380 nan 0.000 0.519 25 T N -2.076 112.542 114.554 0.107 0.000 2.922 25 T HA 0.628 4.978 4.350 0.000 0.000 0.281 25 T C 0.117 174.864 174.700 0.078 0.000 1.005 25 T CA -0.634 61.507 62.100 0.069 0.000 0.982 25 T CB 1.974 70.868 68.868 0.043 0.000 1.158 25 T HN -0.251 nan 8.240 nan 0.000 0.566 26 V N 1.682 121.626 119.914 0.051 0.000 2.409 26 V HA 0.321 4.441 4.120 0.000 0.000 0.290 26 V C 0.991 177.104 176.094 0.031 0.000 1.017 26 V CA -0.689 61.640 62.300 0.047 0.000 0.841 26 V CB 1.110 32.956 31.823 0.038 0.000 1.003 26 V HN 1.048 nan 8.190 nan 0.000 0.426 27 M N 3.531 123.148 119.600 0.028 0.000 2.349 27 M HA 0.192 4.672 4.480 0.000 0.000 0.266 27 M C 0.636 176.948 176.300 0.020 0.000 1.076 27 M CA 1.647 56.959 55.300 0.020 0.000 1.126 27 M CB 0.212 32.821 32.600 0.015 0.000 1.392 27 M HN 0.583 nan 8.290 nan 0.000 0.440 28 K N -0.962 119.451 120.400 0.022 0.000 2.600 28 K HA 0.315 4.635 4.320 0.000 0.000 0.262 28 K C -0.971 175.641 176.600 0.020 0.000 0.935 28 K CA -0.232 56.068 56.287 0.022 0.000 0.866 28 K CB 1.061 33.578 32.500 0.028 0.000 1.354 28 K HN 0.013 nan 8.250 nan 0.000 0.419 29 G N 2.513 111.320 108.800 0.012 0.000 4.433 29 G HA2 0.174 4.134 3.960 0.000 0.000 0.304 29 G HA3 0.174 4.134 3.960 0.000 0.000 0.304 29 G C -0.219 174.677 174.900 -0.006 0.000 1.254 29 G CA -0.126 44.975 45.100 0.002 0.000 0.999 29 G HN 0.749 nan 8.290 nan 0.000 0.576 30 N N -1.480 117.226 118.700 0.011 0.000 1.986 30 N HA 0.257 4.997 4.740 0.000 0.000 0.227 30 N C 0.820 176.353 175.510 0.038 0.000 1.387 30 N CA 0.276 53.334 53.050 0.014 0.000 0.810 30 N CB 0.176 38.672 38.487 0.014 0.000 1.140 30 N HN 0.222 nan 8.380 nan 0.000 0.504 31 A N 1.262 124.113 122.820 0.051 0.000 2.577 31 A HA 0.192 4.512 4.320 0.000 0.000 0.233 31 A C 0.165 177.801 177.584 0.086 0.000 1.076 31 A CA 0.127 52.216 52.037 0.087 0.000 0.767 31 A CB 0.144 19.207 19.000 0.105 0.000 1.017 31 A HN 0.372 nan 8.150 nan 0.000 0.511 32 R N 0.937 121.517 120.500 0.133 0.000 2.198 32 R HA 0.230 4.570 4.340 0.000 0.000 0.339 32 R C 0.089 176.457 176.300 0.113 0.000 1.020 32 R CA -0.233 55.934 56.100 0.111 0.000 0.864 32 R CB 1.019 31.395 30.300 0.127 0.000 1.105 32 R HN 0.738 nan 8.270 nan 0.000 0.463 33 K N 1.051 121.378 120.400 -0.123 0.000 2.367 33 K HA 0.132 4.452 4.320 0.000 0.000 0.194 33 K C -0.093 176.105 176.600 -0.671 0.000 1.027 33 K CA 0.324 56.213 56.287 -0.663 0.000 1.075 33 K CB 0.913 33.066 32.500 -0.578 0.000 0.845 33 K HN 0.205 nan 8.250 nan 0.000 0.529 34 V N 2.624 122.424 119.914 -0.191 0.000 2.443 34 V HA 0.344 4.464 4.120 0.000 0.000 0.293 34 V C -0.282 175.839 176.094 0.044 0.000 1.021 34 V CA -1.029 61.225 62.300 -0.076 0.000 0.848 34 V CB 1.410 33.201 31.823 -0.053 0.000 0.998 34 V HN 0.101 nan 8.190 nan 0.000 0.424 35 R N 3.106 123.654 120.500 0.080 0.000 2.875 35 R HA 0.692 5.032 4.340 0.000 0.000 0.251 35 R C -0.532 175.899 176.300 0.217 0.000 1.123 35 R CA -0.987 55.199 56.100 0.143 0.000 1.064 35 R CB 1.898 32.279 30.300 0.134 0.000 1.205 35 R HN 0.570 nan 8.270 nan 0.000 0.503 36 R N 0.575 121.210 120.500 0.225 0.000 2.460 36 R HA 0.546 4.886 4.340 0.000 0.000 0.303 36 R C -0.435 176.008 176.300 0.238 0.000 0.968 36 R CA -0.564 55.661 56.100 0.208 0.000 0.889 36 R CB 1.302 31.689 30.300 0.145 0.000 1.123 36 R HN 0.301 nan 8.270 nan 0.000 0.455 37 L N 2.593 123.957 121.223 0.236 0.000 2.341 37 L HA 0.369 4.709 4.340 0.000 0.000 0.267 37 L C -0.618 176.393 176.870 0.234 0.000 1.009 37 L CA -0.985 53.974 54.840 0.198 0.000 0.819 37 L CB 1.406 43.580 42.059 0.193 0.000 1.323 37 L HN 0.736 nan 8.230 nan 0.000 0.425 38 Y N 4.532 124.833 120.300 0.001 0.000 3.128 38 Y HA -0.311 4.239 4.550 0.000 0.000 0.187 38 Y C 0.918 176.824 175.900 0.009 0.000 1.597 38 Y CA 0.720 58.814 58.100 -0.011 0.000 1.183 38 Y CB -1.322 37.130 38.460 -0.012 0.000 1.454 38 Y HN 0.900 nan 8.280 nan 0.000 0.460 39 N N -0.354 118.379 118.700 0.056 0.000 2.717 39 N HA -0.240 4.500 4.740 0.000 0.000 0.248 39 N C 0.905 176.474 175.510 0.097 0.000 1.099 39 N CA 2.424 55.501 53.050 0.045 0.000 0.843 39 N CB -1.247 37.233 38.487 -0.010 0.000 1.155 39 N HN 1.722 nan 8.380 nan 0.000 0.580 40 G N -2.938 105.948 108.800 0.143 0.000 2.155 40 G HA2 -0.029 3.931 3.960 0.000 0.000 0.135 40 G HA3 -0.029 3.931 3.960 0.000 0.000 0.135 40 G C 0.647 175.628 174.900 0.135 0.000 1.023 40 G CA 1.159 46.335 45.100 0.127 0.000 0.688 40 G HN 0.810 nan 8.290 nan 0.000 0.499 41 K N -0.973 119.532 120.400 0.175 0.000 2.276 41 K HA 0.772 5.092 4.320 0.000 0.000 0.198 41 K C 1.310 177.949 176.600 0.064 0.000 1.052 41 K CA 1.796 58.146 56.287 0.106 0.000 0.984 41 K CB 0.225 32.764 32.500 0.066 0.000 0.836 41 K HN 1.915 nan 8.250 nan 0.000 0.490 42 V N -1.686 118.290 119.914 0.104 0.000 2.823 42 V HA 0.735 4.855 4.120 0.000 0.000 0.312 42 V C -0.537 175.659 176.094 0.169 0.000 1.072 42 V CA -1.351 61.023 62.300 0.123 0.000 0.937 42 V CB 1.636 33.546 31.823 0.145 0.000 1.013 42 V HN 0.195 nan 8.190 nan 0.000 0.430 43 L N 3.462 124.778 121.223 0.155 0.000 2.309 43 L HA 0.921 5.261 4.340 0.000 0.000 0.282 43 L C 0.286 177.270 176.870 0.190 0.000 1.036 43 L CA -0.517 54.415 54.840 0.154 0.000 0.806 43 L CB 1.741 43.858 42.059 0.098 0.000 1.220 43 L HN 1.016 nan 8.230 nan 0.000 0.429 44 A N 1.921 124.872 122.820 0.219 0.000 2.381 44 A HA 0.794 5.114 4.320 0.000 0.000 0.299 44 A C -0.389 177.272 177.584 0.128 0.000 1.049 44 A CA -0.381 51.805 52.037 0.248 0.000 0.715 44 A CB 1.652 20.979 19.000 0.545 0.000 1.222 44 A HN 0.740 nan 8.150 nan 0.000 0.428 45 G N 1.505 110.343 108.800 0.064 0.000 2.609 45 G HA2 0.660 4.620 3.960 0.000 0.000 0.308 45 G HA3 0.660 4.620 3.960 0.000 0.000 0.308 45 G C -0.666 174.215 174.900 -0.032 0.000 1.369 45 G CA -0.529 44.527 45.100 -0.074 0.000 0.958 45 G HN 1.013 nan 8.290 nan 0.000 0.499 46 F N 0.940 120.841 119.950 -0.082 0.000 2.470 46 F HA 0.903 5.430 4.527 0.000 0.000 0.329 46 F C -0.011 175.763 175.800 -0.043 0.000 1.072 46 F CA -2.203 55.771 58.000 -0.044 0.000 0.989 46 F CB 2.270 41.258 39.000 -0.021 0.000 1.193 46 F HN 0.665 nan 8.300 nan 0.000 0.481 47 A N 1.514 124.385 122.820 0.084 0.000 2.456 47 A HA 0.834 5.154 4.320 0.000 0.000 0.288 47 A C -0.289 177.312 177.584 0.028 0.000 1.042 47 A CA 0.092 52.125 52.037 -0.007 0.000 0.738 47 A CB 0.765 19.724 19.000 -0.068 0.000 1.266 47 A HN 2.077 nan 8.150 nan 0.000 0.407 48 G N 0.431 109.241 108.800 0.016 0.000 2.441 48 G HA2 0.537 4.497 3.960 0.000 0.000 0.222 48 G HA3 0.537 4.497 3.960 0.000 0.000 0.222 48 G C 0.131 175.009 174.900 -0.037 0.000 1.254 48 G CA 0.244 45.334 45.100 -0.017 0.000 0.959 48 G HN 1.702 nan 8.290 nan 0.000 0.474 49 G N 0.604 109.374 108.800 -0.049 0.000 2.360 49 G HA2 0.522 4.482 3.960 0.000 0.000 0.279 49 G HA3 0.522 4.482 3.960 0.000 0.000 0.279 49 G C 1.453 176.283 174.900 -0.117 0.000 1.189 49 G CA 1.537 46.591 45.100 -0.075 0.000 0.941 49 G HN 1.840 nan 8.290 nan 0.000 0.445 50 T N 1.775 116.235 114.554 -0.156 0.000 2.654 50 T HA -0.457 3.893 4.350 0.000 0.000 0.251 50 T C 2.428 176.869 174.700 -0.430 0.000 1.163 50 T CA 2.584 64.502 62.100 -0.303 0.000 1.136 50 T CB -0.802 67.933 68.868 -0.222 0.000 0.839 50 T HN 0.931 nan 8.240 nan 0.000 0.466 51 A N 2.456 125.144 122.820 -0.221 0.000 1.821 51 A HA -0.037 4.283 4.320 0.000 0.000 0.215 51 A C 2.106 179.651 177.584 -0.065 0.000 1.214 51 A CA 1.906 53.866 52.037 -0.129 0.000 0.608 51 A CB -1.236 17.735 19.000 -0.048 0.000 0.862 51 A HN 0.579 nan 8.150 nan 0.000 0.448 52 D N -0.032 120.353 120.400 -0.026 0.000 2.357 52 D HA 0.002 4.642 4.640 0.000 0.000 0.216 52 D C 1.868 178.199 176.300 0.051 0.000 0.973 52 D CA 1.113 55.132 54.000 0.031 0.000 0.912 52 D CB -0.083 40.730 40.800 0.021 0.000 0.900 52 D HN 0.468 nan 8.370 nan 0.000 0.501 53 A N -0.141 122.667 122.820 -0.021 0.000 1.840 53 A HA -0.101 4.219 4.320 0.000 0.000 0.214 53 A C 2.013 179.684 177.584 0.146 0.000 1.198 53 A CA 0.807 52.860 52.037 0.027 0.000 0.608 53 A CB -0.878 18.069 19.000 -0.088 0.000 0.839 53 A HN 0.267 nan 8.150 nan 0.000 0.443 54 F N 0.865 120.751 119.950 -0.106 0.000 2.113 54 F HA -0.194 4.333 4.527 0.000 0.000 0.297 54 F C 3.056 178.903 175.800 0.079 0.000 1.103 54 F CA 1.282 59.265 58.000 -0.028 0.000 1.248 54 F CB -0.679 38.288 39.000 -0.055 0.000 0.999 54 F HN 0.409 nan 8.300 nan 0.000 0.475 55 T N -0.741 113.972 114.554 0.264 0.000 2.869 55 T HA -0.261 4.089 4.350 0.000 0.000 0.270 55 T C 1.531 176.353 174.700 0.203 0.000 1.082 55 T CA 1.421 63.632 62.100 0.185 0.000 1.123 55 T CB -0.614 68.340 68.868 0.143 0.000 0.856 55 T HN 0.416 nan 8.240 nan 0.000 0.499 56 L N -1.664 119.709 121.223 0.250 0.000 2.556 56 L HA 0.409 4.749 4.340 0.000 0.000 0.226 56 L C 1.939 179.004 176.870 0.324 0.000 1.089 56 L CA 0.032 55.044 54.840 0.288 0.000 0.864 56 L CB -0.160 42.063 42.059 0.273 0.000 1.067 56 L HN 0.192 nan 8.230 nan 0.000 0.477 57 F N 1.510 121.551 119.950 0.151 0.000 2.149 57 F HA 0.028 4.555 4.527 0.000 0.000 0.294 57 F C 2.428 178.306 175.800 0.130 0.000 1.095 57 F CA 1.945 60.026 58.000 0.135 0.000 1.276 57 F CB -0.719 38.289 39.000 0.012 0.000 1.023 57 F HN 0.124 nan 8.300 nan 0.000 0.480 58 E N 0.560 120.700 120.200 -0.101 0.000 2.347 58 E HA -0.074 4.276 4.350 0.000 0.000 0.196 58 E C 1.812 178.351 176.600 -0.102 0.000 1.008 58 E CA 1.177 57.433 56.400 -0.239 0.000 0.852 58 E CB -1.084 28.549 29.700 -0.112 0.000 0.783 58 E HN 0.456 nan 8.360 nan 0.000 0.505 59 L N -1.358 119.882 121.223 0.028 0.000 2.418 59 L HA 0.258 4.598 4.340 0.000 0.000 0.218 59 L C 1.856 178.783 176.870 0.095 0.000 1.125 59 L CA 1.038 55.908 54.840 0.051 0.000 0.835 59 L CB -0.063 42.056 42.059 0.100 0.000 0.953 59 L HN 0.423 nan 8.230 nan 0.000 0.454 60 F N -0.826 119.098 119.950 -0.043 0.000 2.714 60 F HA 0.117 4.644 4.527 0.000 0.000 0.294 60 F C 2.165 177.919 175.800 -0.076 0.000 1.120 60 F CA 0.529 58.516 58.000 -0.022 0.000 1.398 60 F CB 0.099 39.130 39.000 0.052 0.000 1.120 60 F HN 0.186 nan 8.300 nan 0.000 0.589 61 E N 0.560 120.644 120.200 -0.194 0.000 2.072 61 E HA -0.166 4.184 4.350 0.000 0.000 0.190 61 E C 2.614 179.083 176.600 -0.219 0.000 0.982 61 E CA 1.261 57.494 56.400 -0.278 0.000 0.803 61 E CB 0.027 29.531 29.700 -0.328 0.000 0.755 61 E HN 0.376 nan 8.360 nan 0.000 0.453 62 R N 1.463 121.866 120.500 -0.161 0.000 2.103 62 R HA -0.174 4.166 4.340 0.000 0.000 0.234 62 R C 2.117 178.354 176.300 -0.106 0.000 1.132 62 R CA 2.101 58.135 56.100 -0.110 0.000 0.925 62 R CB -1.448 28.805 30.300 -0.078 0.000 0.842 62 R HN -0.025 nan 8.270 nan 0.000 0.430 63 K N 0.416 120.730 120.400 -0.145 0.000 2.520 63 K HA 0.072 4.392 4.320 0.000 0.000 0.197 63 K C 1.845 178.307 176.600 -0.229 0.000 1.044 63 K CA 0.889 57.074 56.287 -0.170 0.000 0.938 63 K CB -0.272 32.096 32.500 -0.219 0.000 0.767 63 K HN 0.515 nan 8.250 nan 0.000 0.481 64 L N -0.892 120.161 121.223 -0.283 0.000 2.189 64 L HA -0.046 4.294 4.340 0.000 0.000 0.199 64 L C 2.602 179.499 176.870 0.045 0.000 1.074 64 L CA 1.110 55.822 54.840 -0.213 0.000 0.783 64 L CB -0.487 41.386 42.059 -0.310 0.000 0.955 64 L HN 0.286 nan 8.230 nan 0.000 0.460 65 E N 0.124 120.343 120.200 0.031 0.000 2.153 65 E HA -0.242 4.108 4.350 0.000 0.000 0.194 65 E C 1.922 178.531 176.600 0.015 0.000 0.988 65 E CA 2.009 58.426 56.400 0.027 0.000 0.811 65 E CB -0.984 28.673 29.700 -0.071 0.000 0.746 65 E HN 0.453 nan 8.360 nan 0.000 0.466 66 M N 0.058 119.679 119.600 0.035 0.000 2.628 66 M HA 0.377 4.857 4.480 0.000 0.000 0.232 66 M C 1.116 177.375 176.300 -0.068 0.000 1.128 66 M CA 1.466 56.774 55.300 0.014 0.000 1.040 66 M CB -0.872 31.770 32.600 0.071 0.000 1.608 66 M HN 0.533 nan 8.290 nan 0.000 0.507 67 H N -0.891 118.123 119.070 -0.093 0.000 3.064 67 H HA 0.431 4.987 4.556 0.000 0.000 0.232 67 H C 0.057 175.207 175.328 -0.297 0.000 1.308 67 H CA -0.260 55.695 56.048 -0.156 0.000 1.010 67 H CB -0.130 29.565 29.762 -0.112 0.000 2.408 67 H HN 0.745 nan 8.280 nan 0.000 0.599 68 Q N 0.102 119.840 119.800 -0.104 0.000 2.437 68 Q HA -0.254 4.086 4.340 0.000 0.000 0.274 68 Q C 1.120 177.016 176.000 -0.173 0.000 1.165 68 Q CA 0.925 56.674 55.803 -0.091 0.000 0.925 68 Q CB -1.680 26.861 28.738 -0.328 0.000 1.327 68 Q HN 0.832 nan 8.270 nan 0.000 0.505 69 G N -0.270 108.408 108.800 -0.203 0.000 2.198 69 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 69 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 69 G C -0.275 174.523 174.900 -0.170 0.000 1.025 69 G CA 0.413 45.147 45.100 -0.609 0.000 0.769 69 G HN 0.775 nan 8.290 nan 0.000 0.507 70 H N -0.182 118.818 119.070 -0.117 0.000 3.045 70 H HA 0.291 4.847 4.556 0.000 0.000 0.254 70 H C 1.820 177.118 175.328 -0.050 0.000 1.747 70 H CA -0.646 55.368 56.048 -0.057 0.000 1.444 70 H CB 0.597 30.367 29.762 0.013 0.000 1.778 70 H HN 0.254 nan 8.280 nan 0.000 0.544 71 L N 2.629 123.891 121.223 0.064 0.000 1.981 71 L HA -0.323 4.017 4.340 0.000 0.000 0.237 71 L C 2.208 179.159 176.870 0.136 0.000 1.095 71 L CA 1.699 56.605 54.840 0.110 0.000 0.820 71 L CB -0.824 41.300 42.059 0.108 0.000 0.914 71 L HN 0.487 nan 8.230 nan 0.000 0.442 72 L N -0.335 120.942 121.223 0.089 0.000 2.230 72 L HA -0.287 4.053 4.340 0.000 0.000 0.217 72 L C 2.513 179.424 176.870 0.068 0.000 1.090 72 L CA 2.912 57.793 54.840 0.069 0.000 0.771 72 L CB -1.367 40.708 42.059 0.027 0.000 0.892 72 L HN 0.520 nan 8.230 nan 0.000 0.438 73 K N -1.129 119.309 120.400 0.064 0.000 2.102 73 K HA 0.028 4.348 4.320 0.000 0.000 0.206 73 K C 2.143 178.737 176.600 -0.011 0.000 1.031 73 K CA 1.177 57.488 56.287 0.040 0.000 0.962 73 K CB -1.514 31.031 32.500 0.075 0.000 0.811 73 K HN 0.611 nan 8.250 nan 0.000 0.453 74 S N 1.252 116.909 115.700 -0.072 0.000 2.409 74 S HA -0.212 4.258 4.470 0.000 0.000 0.237 74 S C 2.387 177.020 174.600 0.055 0.000 1.060 74 S CA 1.793 59.871 58.200 -0.204 0.000 1.052 74 S CB -0.914 62.112 63.200 -0.290 0.000 0.871 74 S HN 0.907 nan 8.310 nan 0.000 0.465 75 A N 2.043 125.032 122.820 0.282 0.000 1.835 75 A HA 0.019 4.339 4.320 0.000 0.000 0.215 75 A C 2.519 180.214 177.584 0.186 0.000 1.199 75 A CA 1.901 54.164 52.037 0.378 0.000 0.615 75 A CB -1.349 17.794 19.000 0.239 0.000 0.838 75 A HN 0.545 nan 8.150 nan 0.000 0.444 76 V N 0.373 120.352 119.914 0.107 0.000 2.324 76 V HA -0.262 3.858 4.120 0.000 0.000 0.250 76 V C 3.005 179.131 176.094 0.053 0.000 1.060 76 V CA 2.862 65.206 62.300 0.074 0.000 1.042 76 V CB -1.846 30.006 31.823 0.048 0.000 0.650 76 V HN 0.785 nan 8.190 nan 0.000 0.450 77 E N 0.171 120.370 120.200 -0.002 0.000 2.153 77 E HA -0.219 4.131 4.350 0.000 0.000 0.194 77 E C 2.067 178.657 176.600 -0.017 0.000 0.988 77 E CA 1.601 57.974 56.400 -0.045 0.000 0.811 77 E CB -0.525 29.059 29.700 -0.194 0.000 0.746 77 E HN 0.473 nan 8.360 nan 0.000 0.466 78 L N 0.431 121.680 121.223 0.044 0.000 2.044 78 L HA 0.259 4.599 4.340 0.000 0.000 0.205 78 L C 2.766 179.700 176.870 0.108 0.000 1.075 78 L CA 2.172 57.053 54.840 0.069 0.000 0.747 78 L CB -0.986 41.218 42.059 0.243 0.000 0.903 78 L HN 0.329 nan 8.230 nan 0.000 0.435 79 A N 0.112 123.064 122.820 0.219 0.000 1.873 79 A HA -0.273 4.047 4.320 0.000 0.000 0.218 79 A C 2.566 180.287 177.584 0.228 0.000 1.193 79 A CA 3.145 55.371 52.037 0.315 0.000 0.629 79 A CB -1.267 17.853 19.000 0.199 0.000 0.826 79 A HN 0.461 nan 8.150 nan 0.000 0.447 80 K N -0.363 120.103 120.400 0.110 0.000 2.228 80 K HA -0.266 4.054 4.320 0.000 0.000 0.205 80 K C 1.510 178.123 176.600 0.021 0.000 1.045 80 K CA 2.228 58.554 56.287 0.065 0.000 0.931 80 K CB -1.247 31.273 32.500 0.032 0.000 0.727 80 K HN 0.583 nan 8.250 nan 0.000 0.458 81 D N -1.473 118.885 120.400 -0.071 0.000 2.309 81 D HA -0.093 4.547 4.640 0.000 0.000 0.212 81 D C 1.354 177.494 176.300 -0.267 0.000 0.968 81 D CA 0.482 54.340 54.000 -0.238 0.000 0.882 81 D CB -0.012 40.515 40.800 -0.456 0.000 0.918 81 D HN 0.737 nan 8.370 nan 0.000 0.503 82 W N 0.505 121.816 121.300 0.018 0.000 2.996 82 W HA 0.154 4.814 4.660 0.000 0.000 0.270 82 W C 0.398 176.924 176.519 0.012 0.000 1.280 82 W CA -0.170 57.184 57.345 0.015 0.000 1.549 82 W CB 0.170 29.639 29.460 0.014 0.000 1.079 82 W HN -0.095 nan 8.180 nan 0.000 0.629 83 R N 1.132 121.749 120.500 0.195 0.000 4.231 83 R HA 0.159 4.499 4.340 0.000 0.000 0.250 83 R C 0.603 176.946 176.300 0.071 0.000 1.600 83 R CA 0.245 56.418 56.100 0.122 0.000 1.523 83 R CB -0.089 30.273 30.300 0.104 0.000 1.422 83 R HN -0.117 nan 8.270 nan 0.000 0.759 84 T N -3.996 110.596 114.554 0.062 0.000 2.555 84 T HA 0.264 4.614 4.350 0.000 0.000 0.234 84 T C 0.261 174.981 174.700 0.034 0.000 0.837 84 T CA -0.510 61.611 62.100 0.034 0.000 1.163 84 T CB 0.898 69.773 68.868 0.012 0.000 1.556 84 T HN -0.027 nan 8.240 nan 0.000 0.520 85 D N -0.539 119.875 120.400 0.023 0.000 2.423 85 D HA 0.225 4.865 4.640 0.000 0.000 0.212 85 D C 0.642 176.955 176.300 0.021 0.000 1.060 85 D CA 0.022 54.035 54.000 0.021 0.000 0.872 85 D CB 0.474 41.282 40.800 0.014 0.000 1.012 85 D HN 0.402 nan 8.370 nan 0.000 0.503 86 R N 1.133 121.642 120.500 0.016 0.000 2.352 86 R HA 0.656 4.996 4.340 0.000 0.000 0.304 86 R C -0.727 175.580 176.300 0.012 0.000 1.104 86 R CA -0.447 55.660 56.100 0.012 0.000 0.991 86 R CB 0.644 30.944 30.300 -0.001 0.000 1.140 86 R HN -0.011 nan 8.270 nan 0.000 0.540 87 A N 3.506 126.351 122.820 0.043 0.000 2.310 87 A HA 0.245 4.565 4.320 0.000 0.000 0.260 87 A C -0.235 177.373 177.584 0.041 0.000 1.112 87 A CA -0.513 51.571 52.037 0.079 0.000 0.804 87 A CB 0.444 19.541 19.000 0.161 0.000 1.081 87 A HN 0.773 nan 8.150 nan 0.000 0.499 88 L N 1.249 122.502 121.223 0.049 0.000 2.603 88 L HA 0.288 4.628 4.340 0.000 0.000 0.242 88 L C 0.661 177.704 176.870 0.289 0.000 1.169 88 L CA -0.357 54.477 54.840 -0.010 0.000 1.029 88 L CB -0.775 41.011 42.059 -0.456 0.000 1.361 88 L HN 1.049 nan 8.230 nan 0.000 0.439 89 R N 0.837 121.457 120.500 0.201 0.000 3.812 89 R HA -0.320 4.020 4.340 0.000 0.000 0.448 89 R C 0.005 176.451 176.300 0.244 0.000 0.241 89 R CA 1.773 57.987 56.100 0.190 0.000 1.418 89 R CB -1.335 29.061 30.300 0.160 0.000 0.951 89 R HN 0.445 nan 8.270 nan 0.000 0.584 90 K N -0.189 120.348 120.400 0.227 0.000 2.688 90 K HA 0.557 4.877 4.320 0.000 0.000 0.270 90 K C -1.992 174.642 176.600 0.057 0.000 1.013 90 K CA -0.405 55.927 56.287 0.075 0.000 0.924 90 K CB 0.801 33.296 32.500 -0.008 0.000 1.378 90 K HN 0.266 nan 8.250 nan 0.000 0.402 91 L N 2.567 123.768 121.223 -0.037 0.000 2.325 91 L HA 0.452 4.792 4.340 0.000 0.000 0.281 91 L C 0.286 177.122 176.870 -0.057 0.000 1.004 91 L CA -0.870 53.974 54.840 0.005 0.000 0.823 91 L CB 2.056 44.172 42.059 0.095 0.000 1.236 91 L HN 0.760 nan 8.230 nan 0.000 0.415 92 E N 4.012 124.193 120.200 -0.031 0.000 1.842 92 E HA 0.516 4.866 4.350 0.000 0.000 0.278 92 E C -0.255 176.323 176.600 -0.036 0.000 1.171 92 E CA -0.042 56.330 56.400 -0.047 0.000 1.127 92 E CB 0.272 29.947 29.700 -0.042 0.000 1.100 92 E HN 0.606 nan 8.360 nan 0.000 0.456 93 A N 1.818 124.612 122.820 -0.042 0.000 2.489 93 A HA 0.619 4.939 4.320 0.000 0.000 0.293 93 A C -1.105 176.465 177.584 -0.024 0.000 1.004 93 A CA -0.790 51.239 52.037 -0.012 0.000 0.626 93 A CB 1.001 20.025 19.000 0.041 0.000 1.345 93 A HN 0.278 nan 8.150 nan 0.000 0.447 94 M N 0.320 119.920 119.600 -0.000 0.000 2.550 94 M HA 0.642 5.122 4.480 0.000 0.000 0.292 94 M C -1.649 174.666 176.300 0.025 0.000 1.221 94 M CA -0.731 54.559 55.300 -0.018 0.000 0.873 94 M CB 2.099 34.669 32.600 -0.049 0.000 1.727 94 M HN 0.570 nan 8.290 nan 0.000 0.459 95 L N 2.287 123.508 121.223 -0.003 0.000 2.362 95 L HA 0.637 4.977 4.340 0.000 0.000 0.271 95 L C -1.195 175.642 176.870 -0.055 0.000 1.002 95 L CA -0.237 54.607 54.840 0.007 0.000 0.818 95 L CB 1.988 44.036 42.059 -0.017 0.000 1.298 95 L HN 0.590 nan 8.230 nan 0.000 0.420 96 I N 4.713 125.265 120.570 -0.031 0.000 2.390 96 I HA 0.402 4.572 4.170 0.000 0.000 0.283 96 I C -0.835 175.271 176.117 -0.018 0.000 1.016 96 I CA -0.757 60.517 61.300 -0.043 0.000 1.151 96 I CB 1.508 39.484 38.000 -0.040 0.000 1.293 96 I HN 0.339 nan 8.210 nan 0.000 0.458 97 V N 3.612 123.498 119.914 -0.046 0.000 2.555 97 V HA 1.012 5.132 4.120 0.000 0.000 0.302 97 V C -0.303 175.822 176.094 0.052 0.000 1.038 97 V CA -0.424 61.890 62.300 0.024 0.000 0.887 97 V CB 1.505 33.304 31.823 -0.040 0.000 0.991 97 V HN 0.739 nan 8.190 nan 0.000 0.434 98 A N 3.428 126.300 122.820 0.087 0.000 2.566 98 A HA 0.857 5.177 4.320 0.000 0.000 0.297 98 A C -1.203 176.426 177.584 0.075 0.000 1.059 98 A CA -0.231 51.846 52.037 0.066 0.000 0.691 98 A CB 1.909 20.932 19.000 0.038 0.000 1.282 98 A HN 1.232 nan 8.150 nan 0.000 0.401 99 D N 0.531 120.966 120.400 0.057 0.000 2.727 99 D HA 0.594 5.234 4.640 0.000 0.000 0.264 99 D C 0.981 177.299 176.300 0.030 0.000 1.101 99 D CA 0.250 54.276 54.000 0.044 0.000 1.122 99 D CB 0.183 40.999 40.800 0.027 0.000 1.390 99 D HN 0.573 nan 8.370 nan 0.000 0.606 100 E N -1.044 119.170 120.200 0.023 0.000 2.333 100 E HA -0.052 4.298 4.350 0.000 0.000 0.200 100 E C 1.794 178.401 176.600 0.012 0.000 1.010 100 E CA 2.830 59.241 56.400 0.019 0.000 0.841 100 E CB -1.077 28.634 29.700 0.017 0.000 0.757 100 E HN 0.695 nan 8.360 nan 0.000 0.508 101 K N -0.300 120.105 120.400 0.009 0.000 2.273 101 K HA 0.273 4.593 4.320 0.000 0.000 0.206 101 K C 1.347 177.951 176.600 0.006 0.000 1.072 101 K CA 0.850 57.139 56.287 0.003 0.000 0.953 101 K CB 0.407 32.904 32.500 -0.006 0.000 1.043 101 K HN 0.325 nan 8.250 nan 0.000 0.477 102 E N -0.201 120.007 120.200 0.013 0.000 2.396 102 E HA 0.587 4.937 4.350 0.000 0.000 0.251 102 E C -1.068 175.547 176.600 0.024 0.000 0.949 102 E CA -0.456 55.954 56.400 0.017 0.000 0.834 102 E CB 1.859 31.571 29.700 0.020 0.000 1.309 102 E HN 0.426 nan 8.360 nan 0.000 0.405 103 S N 0.011 115.723 115.700 0.020 0.000 2.592 103 S HA 0.649 5.119 4.470 0.000 0.000 0.275 103 S C -0.726 173.877 174.600 0.005 0.000 1.169 103 S CA -0.815 57.395 58.200 0.016 0.000 0.958 103 S CB 0.519 63.723 63.200 0.007 0.000 1.095 103 S HN 0.347 nan 8.310 nan 0.000 0.471 104 L N 2.415 123.635 121.223 -0.004 0.000 2.251 104 L HA 0.739 5.079 4.340 0.000 0.000 0.244 104 L C -1.094 175.745 176.870 -0.053 0.000 1.095 104 L CA -1.238 53.588 54.840 -0.024 0.000 0.910 104 L CB 1.980 44.028 42.059 -0.018 0.000 1.516 104 L HN 0.828 nan 8.230 nan 0.000 0.429 105 I N 1.177 121.710 120.570 -0.062 0.000 2.571 105 I HA 0.506 4.676 4.170 0.000 0.000 0.289 105 I C -1.676 174.391 176.117 -0.083 0.000 1.115 105 I CA -0.314 60.941 61.300 -0.074 0.000 1.045 105 I CB 1.857 39.823 38.000 -0.057 0.000 1.238 105 I HN 0.426 nan 8.210 nan 0.000 0.424 106 I N 6.383 126.889 120.570 -0.107 0.000 2.466 106 I HA 0.378 4.548 4.170 0.000 0.000 0.289 106 I C 0.122 176.185 176.117 -0.089 0.000 1.026 106 I CA -0.578 60.667 61.300 -0.092 0.000 1.078 106 I CB 2.282 40.209 38.000 -0.121 0.000 1.249 106 I HN 0.548 nan 8.210 nan 0.000 0.429 107 T N 0.925 115.406 114.554 -0.122 0.000 2.928 107 T HA 0.369 4.719 4.350 0.000 0.000 0.284 107 T C 1.125 175.605 174.700 -0.366 0.000 1.008 107 T CA -0.508 61.480 62.100 -0.188 0.000 1.057 107 T CB 1.777 70.530 68.868 -0.192 0.000 1.018 107 T HN 0.763 nan 8.240 nan 0.000 0.493 108 G N 0.859 109.433 108.800 -0.377 0.000 2.776 108 G HA2 0.083 4.043 3.960 0.000 0.000 0.209 108 G HA3 0.083 4.043 3.960 0.000 0.000 0.209 108 G C 0.999 175.229 174.900 -1.117 0.000 1.145 108 G CA 0.022 44.748 45.100 -0.624 0.000 0.791 108 G HN 0.832 nan 8.290 nan 0.000 0.530 109 I N -0.190 119.866 120.570 -0.858 0.000 3.228 109 I HA 0.224 4.394 4.170 0.000 0.000 0.279 109 I C 1.455 177.037 176.117 -0.891 0.000 1.221 109 I CA 0.613 61.462 61.300 -0.751 0.000 1.458 109 I CB 0.255 38.040 38.000 -0.359 0.000 1.105 109 I HN 0.208 nan 8.210 nan 0.000 0.445 110 G N 3.281 111.570 108.800 -0.852 0.000 2.943 110 G HA2 -0.060 3.900 3.960 0.000 0.000 0.250 110 G HA3 -0.060 3.900 3.960 0.000 0.000 0.250 110 G C -1.128 173.771 174.900 -0.001 0.000 0.996 110 G CA -0.212 44.781 45.100 -0.178 0.000 1.248 110 G HN 0.444 nan 8.290 nan 0.000 0.589 111 D N -1.645 118.746 120.400 -0.015 0.000 2.685 111 D HA 0.531 5.171 4.640 0.000 0.000 0.236 111 D C -0.588 175.713 176.300 0.001 0.000 1.233 111 D CA -0.551 53.451 54.000 0.004 0.000 0.760 111 D CB 1.246 42.025 40.800 -0.034 0.000 1.410 111 D HN 0.755 nan 8.370 nan 0.000 0.439 112 V N 0.013 119.935 119.914 0.013 0.000 2.555 112 V HA 0.767 4.887 4.120 0.000 0.000 0.302 112 V C -0.238 175.851 176.094 -0.007 0.000 1.038 112 V CA -0.836 61.467 62.300 0.004 0.000 0.887 112 V CB 1.769 33.608 31.823 0.027 0.000 0.991 112 V HN 0.601 nan 8.190 nan 0.000 0.434 113 V N 3.855 123.758 119.914 -0.020 0.000 2.588 113 V HA 0.448 4.568 4.120 0.000 0.000 0.304 113 V C -0.434 175.649 176.094 -0.017 0.000 1.042 113 V CA -0.625 61.663 62.300 -0.020 0.000 0.877 113 V CB 1.933 33.738 31.823 -0.029 0.000 0.996 113 V HN 0.942 nan 8.190 nan 0.000 0.425 114 Q N 4.072 123.865 119.800 -0.012 0.000 2.241 114 Q HA 0.448 4.788 4.340 0.000 0.000 0.254 114 Q C -2.266 173.727 176.000 -0.013 0.000 0.917 114 Q CA -1.607 54.191 55.803 -0.009 0.000 0.919 114 Q CB 1.859 30.595 28.738 -0.004 0.000 1.237 114 Q HN 0.511 nan 8.270 nan 0.000 0.434 115 P HA 0.006 nan 4.420 nan 0.000 0.278 115 P C -0.494 176.799 177.300 -0.012 0.000 1.270 115 P CA 0.117 63.208 63.100 -0.015 0.000 0.800 115 P CB 0.382 32.074 31.700 -0.013 0.000 1.142 116 E N -1.155 119.038 120.200 -0.012 0.000 2.303 116 E HA 0.514 4.864 4.350 0.000 0.000 0.254 116 E C 1.482 178.077 176.600 -0.008 0.000 0.979 116 E CA 0.062 56.457 56.400 -0.010 0.000 0.843 116 E CB -0.991 28.702 29.700 -0.010 0.000 1.245 116 E HN 0.425 nan 8.360 nan 0.000 0.413 117 E N 0.290 120.486 120.200 -0.007 0.000 2.276 117 E HA -0.384 3.966 4.350 0.000 0.000 0.226 117 E C 1.451 178.047 176.600 -0.006 0.000 1.090 117 E CA 2.834 59.231 56.400 -0.005 0.000 0.930 117 E CB -1.287 28.410 29.700 -0.005 0.000 0.791 117 E HN 0.854 nan 8.360 nan 0.000 0.467 118 D N -0.941 119.454 120.400 -0.007 0.000 2.363 118 D HA -0.018 4.622 4.640 0.000 0.000 0.226 118 D C 0.974 177.268 176.300 -0.010 0.000 1.020 118 D CA 0.603 54.598 54.000 -0.008 0.000 0.892 118 D CB -0.177 40.618 40.800 -0.009 0.000 0.900 118 D HN 0.583 nan 8.370 nan 0.000 0.531 119 Q N -0.655 119.139 119.800 -0.010 0.000 2.344 119 Q HA -0.223 4.117 4.340 0.000 0.000 0.241 119 Q C -0.269 175.722 176.000 -0.015 0.000 0.966 119 Q CA 0.511 56.307 55.803 -0.011 0.000 1.143 119 Q CB -1.241 27.493 28.738 -0.007 0.000 1.684 119 Q HN 0.610 nan 8.270 nan 0.000 0.552 120 I N 0.977 121.537 120.570 -0.018 0.000 2.575 120 I HA 0.146 4.316 4.170 0.000 0.000 0.285 120 I C 0.505 176.605 176.117 -0.029 0.000 1.085 120 I CA 0.146 61.432 61.300 -0.024 0.000 1.403 120 I CB 0.520 38.506 38.000 -0.024 0.000 1.409 120 I HN 0.044 nan 8.210 nan 0.000 0.557 121 L N 5.457 126.659 121.223 -0.035 0.000 2.401 121 L HA 0.810 5.150 4.340 0.000 0.000 0.266 121 L C -0.560 176.280 176.870 -0.050 0.000 0.991 121 L CA -0.633 54.183 54.840 -0.040 0.000 0.818 121 L CB 2.046 44.082 42.059 -0.038 0.000 1.321 121 L HN 0.732 nan 8.230 nan 0.000 0.413 122 A N 4.135 126.923 122.820 -0.054 0.000 2.517 122 A HA 0.874 5.194 4.320 0.000 0.000 0.297 122 A C -1.155 176.387 177.584 -0.070 0.000 1.050 122 A CA -0.425 51.574 52.037 -0.064 0.000 0.694 122 A CB 1.845 20.807 19.000 -0.062 0.000 1.277 122 A HN 0.691 nan 8.150 nan 0.000 0.400 123 I N -1.053 119.472 120.570 -0.075 0.000 3.095 123 I HA 0.986 5.156 4.170 0.000 0.000 0.310 123 I C 0.307 176.375 176.117 -0.081 0.000 1.196 123 I CA -0.434 60.820 61.300 -0.077 0.000 0.985 123 I CB 2.151 40.110 38.000 -0.069 0.000 1.250 123 I HN 2.053 nan 8.210 nan 0.000 0.446 124 G N 2.097 110.849 108.800 -0.081 0.000 2.566 124 G HA2 -0.099 3.861 3.960 0.000 0.000 0.599 124 G HA3 -0.099 3.861 3.960 0.000 0.000 0.599 124 G C 0.249 175.099 174.900 -0.083 0.000 1.292 124 G CA -0.003 45.052 45.100 -0.076 0.000 0.922 124 G HN 1.417 nan 8.290 nan 0.000 0.514 125 S N -0.789 114.876 115.700 -0.059 0.000 2.351 125 S HA 0.068 4.538 4.470 0.000 0.000 0.220 125 S C 2.387 176.928 174.600 -0.097 0.000 1.035 125 S CA 2.253 60.429 58.200 -0.040 0.000 1.031 125 S CB -0.737 62.496 63.200 0.055 0.000 0.928 125 S HN 2.275 nan 8.310 nan 0.000 0.433 126 G N 1.143 109.924 108.800 -0.031 0.000 3.234 126 G HA2 0.438 4.398 3.960 0.000 0.000 0.221 126 G HA3 0.438 4.398 3.960 0.000 0.000 0.221 126 G C 0.907 175.709 174.900 -0.164 0.000 1.229 126 G CA 0.170 45.240 45.100 -0.050 0.000 0.909 126 G HN 0.637 nan 8.290 nan 0.000 0.510 127 G N 2.071 110.745 108.800 -0.209 0.000 2.941 127 G HA2 -0.311 3.649 3.960 0.000 0.000 0.206 127 G HA3 -0.311 3.649 3.960 0.000 0.000 0.206 127 G C 1.621 176.411 174.900 -0.183 0.000 1.403 127 G CA 0.899 45.898 45.100 -0.167 0.000 0.805 127 G HN 0.425 nan 8.290 nan 0.000 0.689 128 N N 0.135 118.695 118.700 -0.233 0.000 2.251 128 N HA -0.229 4.511 4.740 0.000 0.000 0.196 128 N C 1.871 177.351 175.510 -0.050 0.000 0.993 128 N CA 1.874 54.828 53.050 -0.159 0.000 0.896 128 N CB -0.543 37.835 38.487 -0.182 0.000 0.994 128 N HN 0.692 nan 8.380 nan 0.000 0.452 129 Y N 1.228 121.524 120.300 -0.007 0.000 2.060 129 Y HA -0.175 4.375 4.550 0.000 0.000 0.276 129 Y C 2.804 178.696 175.900 -0.012 0.000 1.127 129 Y CA 0.770 58.867 58.100 -0.005 0.000 1.104 129 Y CB -0.425 38.036 38.460 0.003 0.000 0.983 129 Y HN 0.067 nan 8.280 nan 0.000 0.483 130 A N 0.237 123.138 122.820 0.135 0.000 1.948 130 A HA -0.247 4.073 4.320 0.000 0.000 0.220 130 A C 2.132 179.725 177.584 0.015 0.000 1.177 130 A CA 1.881 53.948 52.037 0.050 0.000 0.636 130 A CB -1.066 17.939 19.000 0.008 0.000 0.815 130 A HN 0.500 nan 8.150 nan 0.000 0.449 131 L N 0.169 121.393 121.223 0.002 0.000 1.989 131 L HA -0.127 4.213 4.340 0.000 0.000 0.211 131 L C 2.419 179.293 176.870 0.006 0.000 1.071 131 L CA 2.844 57.677 54.840 -0.011 0.000 0.749 131 L CB -1.089 40.954 42.059 -0.027 0.000 0.890 131 L HN 0.275 nan 8.230 nan 0.000 0.431 132 S N 0.159 115.877 115.700 0.030 0.000 2.383 132 S HA -0.186 4.284 4.470 0.000 0.000 0.229 132 S C 2.065 176.680 174.600 0.026 0.000 1.030 132 S CA 1.187 59.408 58.200 0.036 0.000 1.002 132 S CB -0.760 62.481 63.200 0.068 0.000 0.829 132 S HN 0.728 nan 8.310 nan 0.000 0.467 133 A N 1.830 124.668 122.820 0.030 0.000 1.855 133 A HA 0.185 4.505 4.320 0.000 0.000 0.215 133 A C 2.382 179.966 177.584 -0.001 0.000 1.191 133 A CA 1.634 53.680 52.037 0.015 0.000 0.613 133 A CB -1.358 17.652 19.000 0.016 0.000 0.829 133 A HN 0.504 nan 8.150 nan 0.000 0.442 134 A N 0.128 122.942 122.820 -0.010 0.000 1.852 134 A HA -0.269 4.051 4.320 0.000 0.000 0.217 134 A C 2.195 179.771 177.584 -0.013 0.000 1.215 134 A CA 2.040 54.065 52.037 -0.020 0.000 0.641 134 A CB -0.821 18.162 19.000 -0.028 0.000 0.838 134 A HN 0.551 nan 8.150 nan 0.000 0.450 135 R N -0.708 119.787 120.500 -0.009 0.000 2.134 135 R HA -0.262 4.078 4.340 0.000 0.000 0.248 135 R C 2.469 178.766 176.300 -0.004 0.000 1.143 135 R CA 1.612 57.708 56.100 -0.006 0.000 0.957 135 R CB -0.787 29.510 30.300 -0.004 0.000 0.867 135 R HN 0.587 nan 8.270 nan 0.000 0.441 136 A N 1.160 123.980 122.820 -0.001 0.000 1.873 136 A HA -0.208 4.112 4.320 0.000 0.000 0.218 136 A C 2.055 179.637 177.584 -0.002 0.000 1.193 136 A CA 1.430 53.467 52.037 0.000 0.000 0.629 136 A CB -0.535 18.467 19.000 0.003 0.000 0.826 136 A HN 0.104 nan 8.150 nan 0.000 0.447 137 L N -0.606 120.614 121.223 -0.005 0.000 1.950 137 L HA -0.114 4.226 4.340 0.000 0.000 0.210 137 L C 2.641 179.508 176.870 -0.006 0.000 1.079 137 L CA 1.726 56.562 54.840 -0.006 0.000 0.754 137 L CB -1.259 40.793 42.059 -0.011 0.000 0.889 137 L HN 0.200 nan 8.230 nan 0.000 0.433 138 V N -0.050 119.859 119.914 -0.008 0.000 2.311 138 V HA -0.394 3.726 4.120 0.000 0.000 0.259 138 V C 2.434 178.525 176.094 -0.004 0.000 1.086 138 V CA 2.237 64.533 62.300 -0.007 0.000 1.078 138 V CB -0.676 31.141 31.823 -0.009 0.000 0.668 138 V HN 0.542 nan 8.190 nan 0.000 0.452 139 E N -0.600 119.598 120.200 -0.004 0.000 2.216 139 E HA -0.053 4.297 4.350 0.000 0.000 0.192 139 E C 1.315 177.914 176.600 -0.001 0.000 0.988 139 E CA 0.790 57.189 56.400 -0.002 0.000 0.834 139 E CB -0.065 29.634 29.700 -0.002 0.000 0.772 139 E HN 0.627 nan 8.360 nan 0.000 0.479 140 N N 0.205 118.905 118.700 -0.001 0.000 2.200 140 N HA 0.041 4.781 4.740 0.000 0.000 0.224 140 N C -0.412 175.098 175.510 -0.000 0.000 1.179 140 N CA 0.231 53.280 53.050 -0.001 0.000 0.877 140 N CB 1.688 40.174 38.487 -0.000 0.000 1.072 140 N HN -0.049 nan 8.380 nan 0.000 0.519 141 T N -0.043 114.511 114.554 -0.000 0.000 2.853 141 T HA 0.175 4.525 4.350 0.000 0.000 0.311 141 T C -1.605 173.096 174.700 0.002 0.000 1.307 141 T CA -0.417 61.684 62.100 0.001 0.000 1.019 141 T CB 1.529 70.398 68.868 0.001 0.000 1.264 141 T HN -0.181 nan 8.240 nan 0.000 0.497 142 E N 3.527 123.729 120.200 0.003 0.000 2.127 142 E HA 0.334 4.684 4.350 0.000 0.000 0.262 142 E C -0.526 176.078 176.600 0.006 0.000 1.144 142 E CA -0.100 56.303 56.400 0.004 0.000 1.144 142 E CB 0.139 29.842 29.700 0.004 0.000 1.297 142 E HN 0.457 nan 8.360 nan 0.000 0.469 143 L N 1.121 122.348 121.223 0.007 0.000 2.334 143 L HA 0.286 4.626 4.340 0.000 0.000 0.273 143 L C 0.731 177.611 176.870 0.015 0.000 1.013 143 L CA -0.949 53.897 54.840 0.011 0.000 0.816 143 L CB 1.709 43.772 42.059 0.008 0.000 1.278 143 L HN 0.206 nan 8.230 nan 0.000 0.431 144 S N 1.202 116.917 115.700 0.027 0.000 2.549 144 S HA 0.103 4.573 4.470 0.000 0.000 0.286 144 S C 1.166 175.792 174.600 0.044 0.000 1.314 144 S CA -0.066 58.157 58.200 0.039 0.000 1.062 144 S CB 1.429 64.663 63.200 0.057 0.000 0.865 144 S HN 0.747 nan 8.310 nan 0.000 0.498 145 A N 2.146 124.989 122.820 0.039 0.000 2.032 145 A HA -0.200 4.120 4.320 0.000 0.000 0.221 145 A C 2.099 179.698 177.584 0.026 0.000 1.165 145 A CA 1.853 53.903 52.037 0.022 0.000 0.645 145 A CB -1.175 17.838 19.000 0.022 0.000 0.807 145 A HN 1.066 nan 8.150 nan 0.000 0.453 146 H N -0.500 118.554 119.070 -0.027 0.000 2.276 146 H HA -0.026 4.530 4.556 0.000 0.000 0.307 146 H C 1.946 177.245 175.328 -0.048 0.000 1.061 146 H CA 1.688 57.714 56.048 -0.037 0.000 1.336 146 H CB -0.220 29.528 29.762 -0.024 0.000 1.396 146 H HN 0.610 nan 8.280 nan 0.000 0.503 147 E N 0.420 120.711 120.200 0.152 0.000 2.114 147 E HA -0.186 4.164 4.350 0.000 0.000 0.199 147 E C 2.514 179.087 176.600 -0.045 0.000 1.008 147 E CA 1.465 57.907 56.400 0.069 0.000 0.810 147 E CB -0.002 29.744 29.700 0.077 0.000 0.739 147 E HN 0.485 nan 8.360 nan 0.000 0.456 148 I N 0.253 120.797 120.570 -0.044 0.000 2.090 148 I HA -0.279 3.892 4.170 0.000 0.000 0.236 148 I C 2.375 178.417 176.117 -0.125 0.000 1.064 148 I CA 0.961 62.223 61.300 -0.064 0.000 1.324 148 I CB -0.399 37.574 38.000 -0.044 0.000 1.044 148 I HN 0.028 nan 8.210 nan 0.000 0.399 149 V N 0.807 120.622 119.914 -0.165 0.000 2.546 149 V HA -0.288 3.832 4.120 0.000 0.000 0.254 149 V C 2.509 178.394 176.094 -0.348 0.000 1.076 149 V CA 1.823 63.985 62.300 -0.230 0.000 1.087 149 V CB -0.714 30.967 31.823 -0.236 0.000 0.674 149 V HN 0.473 nan 8.190 nan 0.000 0.470 150 E N 0.945 120.913 120.200 -0.387 0.000 2.008 150 E HA -0.187 4.163 4.350 0.000 0.000 0.191 150 E C 2.541 178.959 176.600 -0.304 0.000 0.986 150 E CA 1.850 57.980 56.400 -0.450 0.000 0.807 150 E CB -0.219 29.292 29.700 -0.316 0.000 0.766 150 E HN 0.543 nan 8.360 nan 0.000 0.450 151 K N 0.913 121.223 120.400 -0.150 0.000 2.059 151 K HA -0.162 4.158 4.320 0.000 0.000 0.212 151 K C 2.386 178.948 176.600 -0.064 0.000 1.050 151 K CA 2.157 58.405 56.287 -0.066 0.000 0.927 151 K CB -1.329 31.150 32.500 -0.034 0.000 0.714 151 K HN 0.188 nan 8.250 nan 0.000 0.447 152 S N 0.579 116.223 115.700 -0.094 0.000 2.399 152 S HA -0.006 4.464 4.470 0.000 0.000 0.231 152 S C 2.007 176.571 174.600 -0.060 0.000 1.022 152 S CA 1.232 59.395 58.200 -0.063 0.000 0.983 152 S CB -0.283 62.875 63.200 -0.070 0.000 0.803 152 S HN 0.451 nan 8.310 nan 0.000 0.480 153 L N 0.840 121.965 121.223 -0.164 0.000 2.017 153 L HA -0.130 4.210 4.340 0.000 0.000 0.208 153 L C 2.740 179.692 176.870 0.138 0.000 1.073 153 L CA 1.383 56.148 54.840 -0.125 0.000 0.745 153 L CB -0.501 41.186 42.059 -0.620 0.000 0.894 153 L HN 0.292 nan 8.230 nan 0.000 0.432 154 R N 0.484 121.086 120.500 0.170 0.000 2.103 154 R HA -0.239 4.101 4.340 0.000 0.000 0.234 154 R C 2.280 178.656 176.300 0.127 0.000 1.132 154 R CA 1.971 58.222 56.100 0.252 0.000 0.925 154 R CB -0.337 30.080 30.300 0.194 0.000 0.842 154 R HN 0.071 nan 8.270 nan 0.000 0.430 155 I N 1.245 121.857 120.570 0.069 0.000 2.121 155 I HA -0.355 3.815 4.170 0.000 0.000 0.243 155 I C 2.473 178.617 176.117 0.046 0.000 1.047 155 I CA 2.030 63.353 61.300 0.038 0.000 1.308 155 I CB -0.884 37.132 38.000 0.026 0.000 1.015 155 I HN 0.412 nan 8.210 nan 0.000 0.410 156 A N 0.028 122.906 122.820 0.096 0.000 1.902 156 A HA -0.091 4.229 4.320 0.000 0.000 0.217 156 A C 2.495 180.158 177.584 0.133 0.000 1.181 156 A CA 1.827 53.958 52.037 0.156 0.000 0.623 156 A CB -1.530 17.578 19.000 0.180 0.000 0.818 156 A HN 0.479 nan 8.150 nan 0.000 0.443 157 G N -0.669 108.209 108.800 0.130 0.000 2.448 157 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 157 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 157 G C 0.797 175.717 174.900 0.034 0.000 1.127 157 G CA 1.086 46.243 45.100 0.095 0.000 0.766 157 G HN 0.448 nan 8.290 nan 0.000 0.552 158 D N -0.391 120.020 120.400 0.018 0.000 2.328 158 D HA 0.198 4.838 4.640 0.000 0.000 0.226 158 D C 1.810 178.068 176.300 -0.068 0.000 1.066 158 D CA 0.174 54.159 54.000 -0.024 0.000 0.861 158 D CB 0.451 41.239 40.800 -0.020 0.000 0.912 158 D HN 0.424 nan 8.370 nan 0.000 0.521 159 I N -1.274 119.247 120.570 -0.082 0.000 4.578 159 I HA 0.058 4.228 4.170 0.000 0.000 0.312 159 I C 0.530 176.588 176.117 -0.098 0.000 1.224 159 I CA -0.033 61.156 61.300 -0.185 0.000 1.318 159 I CB 0.979 38.712 38.000 -0.445 0.000 1.388 159 I HN -0.076 nan 8.210 nan 0.000 0.461 160 C N 3.293 122.623 119.300 0.051 0.000 2.499 160 C HA 0.251 4.711 4.460 0.000 0.000 0.386 160 C C 2.102 177.100 174.990 0.013 0.000 1.293 160 C CA -0.537 58.566 59.018 0.142 0.000 1.884 160 C CB 0.280 28.182 27.740 0.270 0.000 2.509 160 C HN 0.363 nan 8.230 nan 0.000 0.566 161 V N 3.369 123.209 119.914 -0.123 0.000 3.510 161 V HA 0.179 4.299 4.120 0.000 0.000 0.270 161 V C 0.651 176.525 176.094 -0.366 0.000 1.201 161 V CA 1.173 63.293 62.300 -0.299 0.000 1.166 161 V CB -1.074 30.460 31.823 -0.481 0.000 0.825 161 V HN 0.783 nan 8.190 nan 0.000 0.484 162 F N 0.623 120.592 119.950 0.030 0.000 2.791 162 F HA 0.561 5.088 4.527 0.000 0.000 0.308 162 F C 0.581 176.392 175.800 0.018 0.000 1.138 162 F CA -0.395 57.615 58.000 0.018 0.000 1.294 162 F CB 0.358 39.367 39.000 0.015 0.000 0.975 162 F HN 0.052 nan 8.300 nan 0.000 0.512 163 T N 0.328 114.974 114.554 0.154 0.000 2.993 163 T HA 0.317 4.667 4.350 0.000 0.000 0.312 163 T C -0.595 174.136 174.700 0.052 0.000 1.115 163 T CA -0.956 61.209 62.100 0.109 0.000 1.027 163 T CB 2.141 71.086 68.868 0.129 0.000 1.116 163 T HN 0.276 nan 8.240 nan 0.000 0.464 164 N N -0.681 118.030 118.700 0.019 0.000 2.592 164 N HA 0.494 5.234 4.740 0.000 0.000 0.292 164 N C 0.985 176.391 175.510 -0.172 0.000 1.260 164 N CA -0.860 52.154 53.050 -0.060 0.000 0.910 164 N CB 1.307 39.749 38.487 -0.076 0.000 1.257 164 N HN 0.511 nan 8.380 nan 0.000 0.569 165 T N -3.914 110.458 114.554 -0.304 0.000 3.081 165 T HA -0.006 4.344 4.350 0.000 0.000 0.255 165 T C 0.568 174.580 174.700 -1.146 0.000 1.113 165 T CA 0.131 61.839 62.100 -0.653 0.000 1.082 165 T CB -0.398 68.256 68.868 -0.357 0.000 0.939 165 T HN 0.481 nan 8.240 nan 0.000 0.506 166 N N 2.000 120.337 118.700 -0.605 0.000 2.508 166 N HA 0.231 4.971 4.740 0.000 0.000 0.253 166 N C -1.208 174.111 175.510 -0.318 0.000 1.145 166 N CA -0.306 52.483 53.050 -0.434 0.000 0.973 166 N CB -0.139 38.235 38.487 -0.189 0.000 1.305 166 N HN 0.377 nan 8.380 nan 0.000 0.506 167 F N -0.393 119.551 119.950 -0.009 0.000 2.594 167 F HA 0.617 5.144 4.527 0.000 0.000 0.335 167 F C 0.496 176.288 175.800 -0.014 0.000 1.058 167 F CA -1.592 56.395 58.000 -0.021 0.000 0.981 167 F CB 0.177 39.155 39.000 -0.037 0.000 1.289 167 F HN 0.008 nan 8.300 nan 0.000 0.490 168 T N -0.323 114.370 114.554 0.233 0.000 2.847 168 T HA 0.791 5.141 4.350 0.000 0.000 0.291 168 T C -0.863 173.868 174.700 0.052 0.000 0.998 168 T CA -0.475 61.700 62.100 0.125 0.000 0.967 168 T CB 0.495 69.413 68.868 0.083 0.000 0.954 168 T HN 0.627 nan 8.240 nan 0.000 0.441 169 I N 2.516 123.113 120.570 0.044 0.000 2.404 169 I HA 0.529 4.699 4.170 0.000 0.000 0.293 169 I C -0.252 175.902 176.117 0.061 0.000 0.992 169 I CA -0.963 60.332 61.300 -0.007 0.000 1.149 169 I CB 1.761 39.693 38.000 -0.114 0.000 1.315 169 I HN 0.506 nan 8.210 nan 0.000 0.446 170 E N 5.997 126.224 120.200 0.046 0.000 2.222 170 E HA 0.445 4.795 4.350 0.000 0.000 0.267 170 E C -1.012 175.634 176.600 0.075 0.000 0.884 170 E CA -0.567 55.877 56.400 0.073 0.000 0.764 170 E CB 2.630 32.370 29.700 0.067 0.000 1.169 170 E HN 0.715 nan 8.360 nan 0.000 0.413 171 E N 2.079 122.333 120.200 0.090 0.000 2.393 171 E HA 0.739 5.089 4.350 0.000 0.000 0.265 171 E C -0.720 175.917 176.600 0.062 0.000 0.941 171 E CA -0.955 55.494 56.400 0.081 0.000 0.801 171 E CB 1.666 31.433 29.700 0.111 0.000 1.313 171 E HN 0.181 nan 8.360 nan 0.000 0.435 172 L N 1.117 122.371 121.223 0.052 0.000 2.410 172 L HA 0.540 4.880 4.340 0.000 0.000 0.270 172 L C -2.359 174.532 176.870 0.034 0.000 0.983 172 L CA -1.897 52.969 54.840 0.044 0.000 0.822 172 L CB 2.204 44.290 42.059 0.046 0.000 1.285 172 L HN 0.569 nan 8.230 nan 0.000 0.409 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.119 63.100 0.031 0.000 0.800 173 P CB 0.000 31.717 31.700 0.028 0.000 0.726