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_I 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 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.124 62.100 0.041 0.000 1.349 1 T CB 0.000 68.879 68.868 0.018 0.000 0.612 2 T N 1.773 116.317 114.554 -0.018 0.000 3.031 2 T HA 0.636 4.986 4.350 0.000 0.000 0.305 2 T C -1.009 173.623 174.700 -0.113 0.000 0.985 2 T CA -0.431 61.634 62.100 -0.058 0.000 1.008 2 T CB 0.425 69.269 68.868 -0.040 0.000 1.005 2 T HN 0.493 nan 8.240 nan 0.000 0.444 3 I N 3.204 123.703 120.570 -0.118 0.000 2.447 3 I HA 0.685 4.856 4.170 0.000 0.000 0.287 3 I C -0.748 175.292 176.117 -0.129 0.000 1.023 3 I CA -1.088 60.126 61.300 -0.144 0.000 1.083 3 I CB 2.039 39.953 38.000 -0.143 0.000 1.245 3 I HN 0.295 nan 8.210 nan 0.000 0.434 4 V N 5.121 124.948 119.914 -0.145 0.000 2.962 4 V HA 0.737 4.857 4.120 0.000 0.000 0.313 4 V C -1.085 174.939 176.094 -0.116 0.000 1.099 4 V CA -0.141 62.087 62.300 -0.119 0.000 0.971 4 V CB 2.483 34.237 31.823 -0.116 0.000 1.028 4 V HN 0.731 nan 8.190 nan 0.000 0.430 5 S N 3.991 119.639 115.700 -0.087 0.000 2.619 5 S HA 0.799 5.269 4.470 0.000 0.000 0.280 5 S C -1.509 173.060 174.600 -0.052 0.000 1.150 5 S CA -0.411 57.745 58.200 -0.073 0.000 0.978 5 S CB 1.570 64.733 63.200 -0.061 0.000 1.041 5 S HN 0.806 nan 8.310 nan 0.000 0.485 6 V N 5.004 124.890 119.914 -0.045 0.000 2.815 6 V HA 0.750 4.870 4.120 0.000 0.000 0.314 6 V C -0.140 175.947 176.094 -0.012 0.000 1.064 6 V CA -0.885 61.399 62.300 -0.026 0.000 0.952 6 V CB 2.050 33.859 31.823 -0.024 0.000 1.020 6 V HN 0.878 nan 8.190 nan 0.000 0.439 7 R N 4.155 124.653 120.500 -0.003 0.000 2.533 7 R HA 0.765 5.106 4.340 0.000 0.000 0.288 7 R C -1.238 175.068 176.300 0.009 0.000 1.039 7 R CA -0.710 55.394 56.100 0.007 0.000 0.909 7 R CB 1.868 32.172 30.300 0.007 0.000 1.195 7 R HN 0.952 nan 8.270 nan 0.000 0.438 8 R N 2.896 123.405 120.500 0.015 0.000 2.633 8 R HA 0.228 4.568 4.340 0.000 0.000 0.256 8 R C -1.432 174.879 176.300 0.018 0.000 1.131 8 R CA -0.555 55.554 56.100 0.015 0.000 0.994 8 R CB 0.719 31.027 30.300 0.013 0.000 1.261 8 R HN 0.794 nan 8.270 nan 0.000 0.446 9 N N 1.718 120.427 118.700 0.015 0.000 2.814 9 N HA -0.118 4.622 4.740 0.000 0.000 0.247 9 N C 0.657 176.177 175.510 0.017 0.000 1.089 9 N CA 1.655 54.714 53.050 0.015 0.000 0.682 9 N CB -1.078 37.419 38.487 0.016 0.000 0.970 9 N HN 1.241 nan 8.380 nan 0.000 0.554 10 G N -1.423 107.388 108.800 0.017 0.000 2.187 10 G HA2 -0.358 3.602 3.960 0.000 0.000 0.261 10 G HA3 -0.358 3.602 3.960 0.000 0.000 0.261 10 G C -0.282 174.632 174.900 0.023 0.000 1.000 10 G CA 0.723 45.834 45.100 0.019 0.000 0.718 10 G HN 0.455 nan 8.290 nan 0.000 0.519 11 Q N -0.616 119.200 119.800 0.025 0.000 2.337 11 Q HA 0.665 5.005 4.340 0.000 0.000 0.266 11 Q C -0.375 175.643 176.000 0.029 0.000 1.023 11 Q CA -0.587 55.235 55.803 0.032 0.000 0.829 11 Q CB 2.678 31.439 28.738 0.038 0.000 1.306 11 Q HN 0.312 nan 8.270 nan 0.000 0.449 12 V N 1.833 121.766 119.914 0.031 0.000 2.588 12 V HA 0.667 4.787 4.120 0.000 0.000 0.304 12 V C -0.395 175.711 176.094 0.021 0.000 1.042 12 V CA -0.782 61.532 62.300 0.022 0.000 0.877 12 V CB 2.205 34.043 31.823 0.024 0.000 0.996 12 V HN 0.498 nan 8.190 nan 0.000 0.425 13 V N 4.392 124.306 119.914 0.000 0.000 2.760 13 V HA 0.590 4.710 4.120 0.000 0.000 0.309 13 V C -0.692 175.370 176.094 -0.055 0.000 1.077 13 V CA -0.650 61.637 62.300 -0.021 0.000 0.910 13 V CB 2.364 34.164 31.823 -0.038 0.000 1.008 13 V HN 0.611 nan 8.190 nan 0.000 0.424 14 V N 2.898 122.774 119.914 -0.063 0.000 2.444 14 V HA 0.918 5.038 4.120 0.000 0.000 0.294 14 V C 0.471 176.491 176.094 -0.123 0.000 1.022 14 V CA -0.118 62.130 62.300 -0.086 0.000 0.850 14 V CB 1.618 33.404 31.823 -0.061 0.000 0.992 14 V HN 1.047 nan 8.190 nan 0.000 0.426 15 G N 2.192 110.894 108.800 -0.163 0.000 2.612 15 G HA2 0.834 4.794 3.960 0.000 0.000 0.298 15 G HA3 0.834 4.794 3.960 0.000 0.000 0.298 15 G C -0.591 174.167 174.900 -0.237 0.000 1.336 15 G CA -0.325 44.652 45.100 -0.205 0.000 0.953 15 G HN 1.097 nan 8.290 nan 0.000 0.482 16 G N 0.008 108.666 108.800 -0.237 0.000 2.692 16 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 16 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 16 G C -0.536 174.272 174.900 -0.152 0.000 1.423 16 G CA -0.309 44.658 45.100 -0.223 0.000 0.843 16 G HN 0.737 nan 8.290 nan 0.000 0.486 17 D N -0.989 119.369 120.400 -0.070 0.000 2.206 17 D HA 0.429 5.069 4.640 0.000 0.000 0.272 17 D C 0.891 177.259 176.300 0.114 0.000 1.196 17 D CA 0.398 54.486 54.000 0.146 0.000 1.012 17 D CB 0.807 41.714 40.800 0.179 0.000 1.139 17 D HN 1.015 nan 8.370 nan 0.000 0.522 18 G N -1.263 107.615 108.800 0.130 0.000 4.956 18 G HA2 -0.005 3.955 3.960 0.000 0.000 0.263 18 G HA3 -0.005 3.955 3.960 0.000 0.000 0.263 18 G C -0.203 174.748 174.900 0.085 0.000 0.958 18 G CA -0.340 44.813 45.100 0.088 0.000 0.749 18 G HN 0.440 nan 8.290 nan 0.000 0.356 19 Q N 1.509 121.367 119.800 0.097 0.000 2.349 19 Q HA 0.450 4.790 4.340 0.000 0.000 0.254 19 Q C -0.819 175.241 176.000 0.100 0.000 0.980 19 Q CA -0.234 55.628 55.803 0.098 0.000 0.924 19 Q CB 1.500 30.308 28.738 0.117 0.000 1.209 19 Q HN 0.012 nan 8.270 nan 0.000 0.445 20 V N 4.222 124.187 119.914 0.085 0.000 2.304 20 V HA 0.171 4.291 4.120 0.000 0.000 0.262 20 V C -0.168 175.974 176.094 0.079 0.000 1.061 20 V CA -0.343 62.002 62.300 0.075 0.000 0.872 20 V CB 0.841 32.699 31.823 0.058 0.000 1.077 20 V HN 0.711 nan 8.190 nan 0.000 0.480 21 S N 5.403 121.163 115.700 0.101 0.000 2.584 21 S HA 0.611 5.081 4.470 0.000 0.000 0.273 21 S C -0.351 174.286 174.600 0.061 0.000 1.311 21 S CA -0.413 57.872 58.200 0.141 0.000 1.034 21 S CB 1.517 64.904 63.200 0.313 0.000 0.939 21 S HN 0.505 nan 8.310 nan 0.000 0.513 22 L N 2.868 124.136 121.223 0.076 0.000 2.454 22 L HA 0.606 4.946 4.340 0.000 0.000 0.258 22 L C 0.588 177.492 176.870 0.058 0.000 1.025 22 L CA 0.944 55.805 54.840 0.035 0.000 0.901 22 L CB -0.186 41.890 42.059 0.027 0.000 1.210 22 L HN 0.952 nan 8.230 nan 0.000 0.457 23 G N 4.055 112.882 108.800 0.045 0.000 2.609 23 G HA2 -0.368 3.592 3.960 0.000 0.000 0.288 23 G HA3 -0.368 3.592 3.960 0.000 0.000 0.288 23 G C 0.677 175.700 174.900 0.206 0.000 1.211 23 G CA 0.587 45.735 45.100 0.080 0.000 0.963 23 G HN 0.602 nan 8.290 nan 0.000 0.541 24 N N 0.899 119.704 118.700 0.175 0.000 2.159 24 N HA 0.334 5.074 4.740 0.000 0.000 0.217 24 N C 0.482 176.063 175.510 0.119 0.000 1.223 24 N CA 0.623 53.788 53.050 0.192 0.000 0.896 24 N CB 1.197 39.749 38.487 0.110 0.000 1.064 24 N HN 0.853 nan 8.380 nan 0.000 0.518 25 T N -1.972 112.644 114.554 0.104 0.000 2.923 25 T HA 0.562 4.912 4.350 0.000 0.000 0.281 25 T C -0.117 174.634 174.700 0.085 0.000 0.995 25 T CA -0.579 61.563 62.100 0.070 0.000 0.985 25 T CB 1.966 70.863 68.868 0.048 0.000 1.114 25 T HN -0.291 nan 8.240 nan 0.000 0.548 26 V N 2.505 122.456 119.914 0.062 0.000 2.380 26 V HA 0.290 4.410 4.120 0.000 0.000 0.286 26 V C 1.194 177.315 176.094 0.046 0.000 1.015 26 V CA -0.703 61.636 62.300 0.065 0.000 0.834 26 V CB 1.035 32.895 31.823 0.062 0.000 1.009 26 V HN 1.074 nan 8.190 nan 0.000 0.428 27 M N 3.302 122.928 119.600 0.042 0.000 2.279 27 M HA 0.068 4.548 4.480 0.000 0.000 0.264 27 M C 0.696 177.013 176.300 0.028 0.000 1.062 27 M CA 1.847 57.163 55.300 0.028 0.000 1.099 27 M CB 0.117 32.729 32.600 0.020 0.000 1.394 27 M HN 0.589 nan 8.290 nan 0.000 0.426 28 K N -1.833 118.589 120.400 0.037 0.000 2.598 28 K HA 0.331 4.651 4.320 0.000 0.000 0.271 28 K C -0.354 176.274 176.600 0.046 0.000 0.947 28 K CA -0.034 56.275 56.287 0.037 0.000 0.854 28 K CB 1.032 33.553 32.500 0.035 0.000 1.401 28 K HN -0.034 nan 8.250 nan 0.000 0.415 29 G N 1.225 110.049 108.800 0.041 0.000 3.104 29 G HA2 0.032 3.992 3.960 0.000 0.000 0.237 29 G HA3 0.032 3.992 3.960 0.000 0.000 0.237 29 G C -0.002 174.924 174.900 0.043 0.000 1.035 29 G CA -0.005 45.121 45.100 0.044 0.000 0.844 29 G HN 0.673 nan 8.290 nan 0.000 0.531 30 N N 0.463 119.188 118.700 0.041 0.000 2.458 30 N HA 0.523 5.263 4.740 0.000 0.000 0.274 30 N C 0.378 175.919 175.510 0.052 0.000 1.242 30 N CA -0.142 52.933 53.050 0.041 0.000 0.904 30 N CB 0.838 39.343 38.487 0.030 0.000 1.206 30 N HN 0.156 nan 8.380 nan 0.000 0.510 31 A N 1.096 123.953 122.820 0.063 0.000 2.371 31 A HA 0.417 4.737 4.320 0.000 0.000 0.257 31 A C 0.265 177.883 177.584 0.057 0.000 1.089 31 A CA -0.709 51.374 52.037 0.078 0.000 0.794 31 A CB 0.405 19.464 19.000 0.099 0.000 1.029 31 A HN 0.458 nan 8.150 nan 0.000 0.488 32 R N 2.129 122.664 120.500 0.058 0.000 2.369 32 R HA 0.209 4.549 4.340 0.000 0.000 0.310 32 R C -0.430 175.794 176.300 -0.128 0.000 1.141 32 R CA -0.261 55.834 56.100 -0.009 0.000 1.116 32 R CB 0.620 30.927 30.300 0.012 0.000 1.135 32 R HN 0.692 nan 8.270 nan 0.000 0.529 33 K N 0.659 120.909 120.400 -0.249 0.000 2.487 33 K HA 0.088 4.408 4.320 0.000 0.000 0.192 33 K C 0.126 176.160 176.600 -0.942 0.000 1.027 33 K CA 0.386 56.273 56.287 -0.667 0.000 1.054 33 K CB 0.573 32.824 32.500 -0.414 0.000 0.824 33 K HN 0.167 nan 8.250 nan 0.000 0.510 34 V N 1.561 121.174 119.914 -0.502 0.000 2.577 34 V HA 0.371 4.491 4.120 0.000 0.000 0.303 34 V C -0.493 175.501 176.094 -0.166 0.000 1.042 34 V CA -0.972 61.122 62.300 -0.344 0.000 0.872 34 V CB 1.793 33.493 31.823 -0.205 0.000 0.998 34 V HN 0.146 nan 8.190 nan 0.000 0.423 35 R N 3.087 123.556 120.500 -0.051 0.000 2.905 35 R HA 0.723 5.063 4.340 0.000 0.000 0.260 35 R C -1.008 175.404 176.300 0.188 0.000 1.086 35 R CA -1.176 54.974 56.100 0.085 0.000 0.978 35 R CB 2.513 32.881 30.300 0.113 0.000 1.215 35 R HN 0.559 nan 8.270 nan 0.000 0.480 36 R N 0.904 121.506 120.500 0.169 0.000 2.368 36 R HA 0.502 4.842 4.340 0.000 0.000 0.302 36 R C -0.394 176.009 176.300 0.173 0.000 1.002 36 R CA -0.467 55.724 56.100 0.151 0.000 0.929 36 R CB 0.883 31.240 30.300 0.095 0.000 1.073 36 R HN 0.308 nan 8.270 nan 0.000 0.464 37 L N 1.213 122.530 121.223 0.156 0.000 2.235 37 L HA 0.388 4.728 4.340 0.000 0.000 0.260 37 L C 0.067 177.030 176.870 0.154 0.000 1.025 37 L CA -1.233 53.683 54.840 0.127 0.000 0.836 37 L CB 0.702 42.807 42.059 0.077 0.000 1.395 37 L HN 0.653 nan 8.230 nan 0.000 0.443 38 Y N 3.257 123.539 120.300 -0.031 0.000 2.986 38 Y HA -0.353 4.197 4.550 0.000 0.000 0.200 38 Y C 0.141 176.032 175.900 -0.016 0.000 1.324 38 Y CA 0.126 58.201 58.100 -0.041 0.000 0.825 38 Y CB -0.942 37.481 38.460 -0.062 0.000 1.251 38 Y HN 0.772 nan 8.280 nan 0.000 0.413 39 N N 1.652 120.290 118.700 -0.104 0.000 2.671 39 N HA -0.180 4.560 4.740 0.000 0.000 0.261 39 N C 0.691 176.130 175.510 -0.117 0.000 1.053 39 N CA 1.654 54.607 53.050 -0.161 0.000 0.732 39 N CB -1.298 37.000 38.487 -0.315 0.000 0.887 39 N HN 1.361 nan 8.380 nan 0.000 0.546 40 G N -1.036 107.749 108.800 -0.026 0.000 2.441 40 G HA2 -0.224 3.736 3.960 0.000 0.000 0.298 40 G HA3 -0.224 3.736 3.960 0.000 0.000 0.298 40 G C 0.825 175.725 174.900 -0.001 0.000 0.949 40 G CA 1.643 46.745 45.100 0.004 0.000 1.072 40 G HN 1.075 nan 8.290 nan 0.000 0.512 41 K N -1.868 118.539 120.400 0.011 0.000 2.477 41 K HA 0.679 4.999 4.320 0.000 0.000 0.208 41 K C 0.537 177.196 176.600 0.098 0.000 1.117 41 K CA 1.160 57.465 56.287 0.031 0.000 1.039 41 K CB 0.434 32.923 32.500 -0.017 0.000 0.937 41 K HN 1.849 nan 8.250 nan 0.000 0.570 42 V N -1.496 118.493 119.914 0.126 0.000 2.760 42 V HA 0.703 4.823 4.120 0.000 0.000 0.309 42 V C -0.592 175.589 176.094 0.146 0.000 1.077 42 V CA -1.271 61.122 62.300 0.155 0.000 0.910 42 V CB 1.614 33.567 31.823 0.218 0.000 1.008 42 V HN 0.144 nan 8.190 nan 0.000 0.424 43 L N 3.430 124.727 121.223 0.124 0.000 2.322 43 L HA 0.943 5.283 4.340 0.000 0.000 0.279 43 L C 0.280 177.220 176.870 0.118 0.000 1.036 43 L CA -0.608 54.294 54.840 0.104 0.000 0.807 43 L CB 1.810 43.902 42.059 0.055 0.000 1.226 43 L HN 1.005 nan 8.230 nan 0.000 0.433 44 A N 1.792 124.700 122.820 0.146 0.000 2.402 44 A HA 0.727 5.047 4.320 0.000 0.000 0.291 44 A C -0.354 177.286 177.584 0.093 0.000 1.051 44 A CA -0.350 51.798 52.037 0.185 0.000 0.716 44 A CB 1.542 20.796 19.000 0.422 0.000 1.223 44 A HN 0.764 nan 8.150 nan 0.000 0.425 45 G N 1.535 110.325 108.800 -0.017 0.000 2.478 45 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 45 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 45 G C -0.604 174.223 174.900 -0.122 0.000 1.259 45 G CA -0.575 44.406 45.100 -0.199 0.000 0.933 45 G HN 1.033 nan 8.290 nan 0.000 0.478 46 F N 1.021 120.930 119.950 -0.069 0.000 2.508 46 F HA 0.874 5.401 4.527 0.000 0.000 0.325 46 F C -0.028 175.750 175.800 -0.038 0.000 1.090 46 F CA -1.621 56.352 58.000 -0.045 0.000 0.945 46 F CB 2.366 41.332 39.000 -0.057 0.000 1.156 46 F HN 0.631 nan 8.300 nan 0.000 0.463 47 A N 2.155 125.105 122.820 0.216 0.000 2.427 47 A HA 0.934 5.254 4.320 0.000 0.000 0.298 47 A C -0.137 177.507 177.584 0.101 0.000 1.036 47 A CA -0.058 52.056 52.037 0.129 0.000 0.701 47 A CB 1.078 20.089 19.000 0.018 0.000 1.250 47 A HN 1.959 nan 8.150 nan 0.000 0.412 48 G N 0.501 109.354 108.800 0.088 0.000 2.470 48 G HA2 0.511 4.471 3.960 0.000 0.000 0.145 48 G HA3 0.511 4.471 3.960 0.000 0.000 0.145 48 G C 0.231 175.149 174.900 0.030 0.000 1.223 48 G CA 0.273 45.393 45.100 0.033 0.000 1.058 48 G HN 1.728 nan 8.290 nan 0.000 0.469 49 G N 0.446 109.257 108.800 0.018 0.000 2.364 49 G HA2 0.518 4.478 3.960 0.000 0.000 0.267 49 G HA3 0.518 4.478 3.960 0.000 0.000 0.267 49 G C 1.423 176.328 174.900 0.008 0.000 1.233 49 G CA 1.435 46.534 45.100 -0.000 0.000 0.885 49 G HN 1.711 nan 8.290 nan 0.000 0.490 50 T N 0.693 115.241 114.554 -0.011 0.000 2.755 50 T HA -0.314 4.036 4.350 0.000 0.000 0.266 50 T C 2.229 176.817 174.700 -0.185 0.000 1.041 50 T CA 2.107 64.170 62.100 -0.061 0.000 1.147 50 T CB -0.237 68.570 68.868 -0.103 0.000 0.847 50 T HN 0.684 nan 8.240 nan 0.000 0.478 51 A N 2.172 124.916 122.820 -0.127 0.000 1.974 51 A HA 0.138 4.458 4.320 0.000 0.000 0.219 51 A C 2.052 179.627 177.584 -0.015 0.000 1.479 51 A CA 1.070 53.033 52.037 -0.122 0.000 0.615 51 A CB -1.002 17.951 19.000 -0.079 0.000 1.130 51 A HN 0.396 nan 8.150 nan 0.000 0.497 52 D N 0.368 120.776 120.400 0.013 0.000 2.244 52 D HA -0.194 4.446 4.640 0.000 0.000 0.197 52 D C 2.000 178.346 176.300 0.075 0.000 1.006 52 D CA 1.752 55.785 54.000 0.055 0.000 0.888 52 D CB -0.257 40.569 40.800 0.044 0.000 0.912 52 D HN 0.452 nan 8.370 nan 0.000 0.452 53 A N 0.203 123.055 122.820 0.053 0.000 1.842 53 A HA -0.217 4.103 4.320 0.000 0.000 0.217 53 A C 2.000 179.543 177.584 -0.067 0.000 1.206 53 A CA 1.445 53.485 52.037 0.005 0.000 0.630 53 A CB -1.214 17.777 19.000 -0.014 0.000 0.839 53 A HN 0.167 nan 8.150 nan 0.000 0.447 54 F N 0.645 120.328 119.950 -0.445 0.000 2.063 54 F HA -0.224 4.303 4.527 0.000 0.000 0.298 54 F C 3.070 178.868 175.800 -0.003 0.000 1.109 54 F CA 1.900 59.720 58.000 -0.300 0.000 1.212 54 F CB -1.370 37.486 39.000 -0.241 0.000 0.973 54 F HN 0.395 nan 8.300 nan 0.000 0.480 55 T N -0.300 114.376 114.554 0.205 0.000 2.778 55 T HA -0.226 4.124 4.350 0.000 0.000 0.269 55 T C 2.147 176.954 174.700 0.178 0.000 1.050 55 T CA 1.568 63.765 62.100 0.163 0.000 1.137 55 T CB -0.557 68.382 68.868 0.119 0.000 0.860 55 T HN 0.333 nan 8.240 nan 0.000 0.468 56 L N -0.936 120.407 121.223 0.200 0.000 1.993 56 L HA 0.126 4.466 4.340 0.000 0.000 0.206 56 L C 2.384 179.407 176.870 0.255 0.000 1.074 56 L CA 1.983 56.976 54.840 0.255 0.000 0.746 56 L CB -0.684 41.511 42.059 0.227 0.000 0.896 56 L HN 0.379 nan 8.230 nan 0.000 0.435 57 F N 1.273 121.255 119.950 0.053 0.000 2.085 57 F HA -0.348 4.179 4.527 0.000 0.000 0.299 57 F C 2.310 178.167 175.800 0.095 0.000 1.096 57 F CA 2.321 60.354 58.000 0.056 0.000 1.227 57 F CB -0.183 38.730 39.000 -0.144 0.000 0.983 57 F HN 0.196 nan 8.300 nan 0.000 0.482 58 E N -0.235 120.054 120.200 0.149 0.000 2.204 58 E HA -0.179 4.171 4.350 0.000 0.000 0.194 58 E C 2.030 178.623 176.600 -0.011 0.000 0.989 58 E CA 1.015 57.436 56.400 0.036 0.000 0.824 58 E CB -0.158 29.626 29.700 0.140 0.000 0.756 58 E HN 0.345 nan 8.360 nan 0.000 0.477 59 L N -0.375 120.877 121.223 0.048 0.000 2.072 59 L HA -0.088 4.252 4.340 0.000 0.000 0.205 59 L C 1.977 178.850 176.870 0.005 0.000 1.079 59 L CA 1.266 56.116 54.840 0.017 0.000 0.752 59 L CB -0.585 41.492 42.059 0.029 0.000 0.906 59 L HN 0.155 nan 8.230 nan 0.000 0.436 60 F N 0.602 120.506 119.950 -0.076 0.000 2.250 60 F HA -0.234 4.293 4.527 0.000 0.000 0.301 60 F C 2.424 178.131 175.800 -0.155 0.000 1.077 60 F CA 1.782 59.727 58.000 -0.091 0.000 1.348 60 F CB -0.080 38.880 39.000 -0.067 0.000 1.040 60 F HN 0.295 nan 8.300 nan 0.000 0.509 61 E N 0.222 120.267 120.200 -0.260 0.000 2.028 61 E HA -0.182 4.168 4.350 0.000 0.000 0.190 61 E C 2.647 179.086 176.600 -0.267 0.000 0.984 61 E CA 1.441 57.646 56.400 -0.324 0.000 0.800 61 E CB -0.228 29.311 29.700 -0.267 0.000 0.758 61 E HN 0.312 nan 8.360 nan 0.000 0.448 62 R N 1.204 121.599 120.500 -0.175 0.000 2.133 62 R HA -0.229 4.111 4.340 0.000 0.000 0.247 62 R C 2.083 178.287 176.300 -0.160 0.000 1.151 62 R CA 2.148 58.168 56.100 -0.133 0.000 0.971 62 R CB -1.211 29.035 30.300 -0.090 0.000 0.866 62 R HN 0.035 nan 8.270 nan 0.000 0.447 63 K N 0.255 120.529 120.400 -0.210 0.000 1.985 63 K HA 0.111 4.431 4.320 0.000 0.000 0.210 63 K C 2.202 178.648 176.600 -0.256 0.000 1.047 63 K CA 1.448 57.614 56.287 -0.202 0.000 0.932 63 K CB -0.585 31.739 32.500 -0.293 0.000 0.716 63 K HN 0.402 nan 8.250 nan 0.000 0.439 64 L N 1.023 121.934 121.223 -0.520 0.000 2.021 64 L HA -0.271 4.069 4.340 0.000 0.000 0.215 64 L C 2.281 178.813 176.870 -0.563 0.000 1.074 64 L CA 1.414 55.900 54.840 -0.590 0.000 0.760 64 L CB -0.431 41.236 42.059 -0.654 0.000 0.889 64 L HN 0.299 nan 8.230 nan 0.000 0.433 65 E N -0.433 119.533 120.200 -0.390 0.000 2.118 65 E HA -0.240 4.110 4.350 0.000 0.000 0.195 65 E C 2.167 178.620 176.600 -0.246 0.000 0.992 65 E CA 1.444 57.674 56.400 -0.283 0.000 0.804 65 E CB -0.194 29.422 29.700 -0.140 0.000 0.741 65 E HN 0.557 nan 8.360 nan 0.000 0.458 66 M N -0.355 119.131 119.600 -0.189 0.000 2.492 66 M HA -0.089 4.391 4.480 0.000 0.000 0.262 66 M C 0.223 176.234 176.300 -0.483 0.000 1.090 66 M CA 0.886 56.039 55.300 -0.245 0.000 1.110 66 M CB 0.099 32.599 32.600 -0.166 0.000 1.407 66 M HN 0.016 nan 8.290 nan 0.000 0.470 67 H N -0.110 118.788 119.070 -0.287 0.000 2.500 67 H HA 0.236 4.792 4.556 0.000 0.000 0.243 67 H C -0.311 174.724 175.328 -0.487 0.000 1.318 67 H CA -0.326 55.558 56.048 -0.273 0.000 1.077 67 H CB -0.208 29.451 29.762 -0.172 0.000 1.748 67 H HN 0.192 nan 8.280 nan 0.000 0.556 68 Q N -0.022 119.532 119.800 -0.411 0.000 2.426 68 Q HA -0.273 4.067 4.340 0.000 0.000 0.254 68 Q C 1.062 176.702 176.000 -0.600 0.000 1.017 68 Q CA 0.865 56.406 55.803 -0.437 0.000 1.083 68 Q CB -1.864 26.606 28.738 -0.447 0.000 1.552 68 Q HN 0.889 nan 8.270 nan 0.000 0.532 69 G N 0.490 108.758 108.800 -0.886 0.000 2.221 69 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 69 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 69 G C -0.250 174.531 174.900 -0.199 0.000 1.041 69 G CA 0.318 44.974 45.100 -0.740 0.000 0.807 69 G HN 0.577 nan 8.290 nan 0.000 0.502 70 H N 0.604 119.619 119.070 -0.092 0.000 3.109 70 H HA 0.190 4.746 4.556 0.000 0.000 0.266 70 H C 1.701 177.011 175.328 -0.029 0.000 1.334 70 H CA -0.333 55.703 56.048 -0.019 0.000 1.456 70 H CB 0.685 30.444 29.762 -0.005 0.000 1.587 70 H HN 0.200 nan 8.280 nan 0.000 0.500 71 L N 3.581 124.886 121.223 0.137 0.000 1.980 71 L HA -0.285 4.055 4.340 0.000 0.000 0.232 71 L C 2.090 179.054 176.870 0.157 0.000 1.092 71 L CA 1.719 56.656 54.840 0.162 0.000 0.808 71 L CB -0.632 41.533 42.059 0.176 0.000 0.908 71 L HN 0.474 nan 8.230 nan 0.000 0.442 72 L N 0.364 121.657 121.223 0.116 0.000 1.965 72 L HA -0.337 4.003 4.340 0.000 0.000 0.226 72 L C 2.776 179.680 176.870 0.056 0.000 1.083 72 L CA 2.771 57.658 54.840 0.079 0.000 0.790 72 L CB -1.202 40.882 42.059 0.041 0.000 0.898 72 L HN 0.520 nan 8.230 nan 0.000 0.439 73 K N -0.592 119.824 120.400 0.026 0.000 1.988 73 K HA -0.234 4.086 4.320 0.000 0.000 0.221 73 K C 2.025 178.563 176.600 -0.105 0.000 1.053 73 K CA 2.576 58.842 56.287 -0.035 0.000 0.959 73 K CB -0.342 32.146 32.500 -0.020 0.000 0.728 73 K HN 0.281 nan 8.250 nan 0.000 0.447 74 S N 0.506 116.110 115.700 -0.160 0.000 2.414 74 S HA -0.321 4.149 4.470 0.000 0.000 0.241 74 S C 1.973 176.546 174.600 -0.044 0.000 1.079 74 S CA 1.625 59.665 58.200 -0.266 0.000 1.087 74 S CB -0.711 62.258 63.200 -0.385 0.000 0.927 74 S HN 0.608 nan 8.310 nan 0.000 0.456 75 A N 1.061 123.991 122.820 0.184 0.000 1.841 75 A HA -0.089 4.231 4.320 0.000 0.000 0.216 75 A C 2.378 180.052 177.584 0.151 0.000 1.199 75 A CA 1.956 54.175 52.037 0.303 0.000 0.621 75 A CB -1.184 17.956 19.000 0.233 0.000 0.835 75 A HN 0.353 nan 8.150 nan 0.000 0.445 76 V N 0.363 120.321 119.914 0.074 0.000 2.252 76 V HA -0.303 3.817 4.120 0.000 0.000 0.249 76 V C 2.569 178.679 176.094 0.027 0.000 1.056 76 V CA 2.321 64.649 62.300 0.047 0.000 1.022 76 V CB -1.008 30.825 31.823 0.015 0.000 0.641 76 V HN 0.536 nan 8.190 nan 0.000 0.445 77 E N -0.217 119.952 120.200 -0.051 0.000 2.097 77 E HA -0.256 4.094 4.350 0.000 0.000 0.196 77 E C 2.108 178.681 176.600 -0.045 0.000 1.000 77 E CA 1.634 57.978 56.400 -0.094 0.000 0.804 77 E CB -0.428 29.109 29.700 -0.273 0.000 0.740 77 E HN 0.485 nan 8.360 nan 0.000 0.454 78 L N 0.829 122.055 121.223 0.005 0.000 2.005 78 L HA -0.076 4.264 4.340 0.000 0.000 0.207 78 L C 2.270 179.216 176.870 0.126 0.000 1.072 78 L CA 2.344 57.207 54.840 0.039 0.000 0.744 78 L CB -1.199 40.983 42.059 0.205 0.000 0.895 78 L HN 0.035 nan 8.230 nan 0.000 0.433 79 A N -0.244 122.744 122.820 0.279 0.000 1.927 79 A HA -0.272 4.048 4.320 0.000 0.000 0.220 79 A C 2.208 179.960 177.584 0.280 0.000 1.185 79 A CA 2.170 54.444 52.037 0.395 0.000 0.639 79 A CB -0.672 18.458 19.000 0.217 0.000 0.820 79 A HN 0.493 nan 8.150 nan 0.000 0.451 80 K N 0.015 120.488 120.400 0.122 0.000 2.160 80 K HA -0.173 4.147 4.320 0.000 0.000 0.206 80 K C 1.028 177.645 176.600 0.027 0.000 1.047 80 K CA 1.498 57.825 56.287 0.067 0.000 0.930 80 K CB -0.717 31.795 32.500 0.020 0.000 0.720 80 K HN 0.469 nan 8.250 nan 0.000 0.450 81 D N -0.961 119.396 120.400 -0.072 0.000 2.403 81 D HA -0.136 4.504 4.640 0.000 0.000 0.227 81 D C 1.214 177.331 176.300 -0.304 0.000 0.995 81 D CA 0.471 54.327 54.000 -0.239 0.000 0.928 81 D CB -0.005 40.546 40.800 -0.416 0.000 0.887 81 D HN 0.309 nan 8.370 nan 0.000 0.529 82 W N -0.281 121.022 121.300 0.005 0.000 3.063 82 W HA 0.212 4.872 4.660 0.000 0.000 0.246 82 W C 0.938 177.459 176.519 0.002 0.000 1.145 82 W CA -0.347 57.001 57.345 0.005 0.000 1.510 82 W CB 0.057 29.521 29.460 0.006 0.000 0.904 82 W HN -0.167 nan 8.180 nan 0.000 0.679 83 R N 1.741 122.369 120.500 0.213 0.000 4.263 83 R HA 0.099 4.439 4.340 0.000 0.000 0.248 83 R C 0.150 176.493 176.300 0.071 0.000 1.796 83 R CA 0.412 56.585 56.100 0.123 0.000 1.518 83 R CB -0.322 30.039 30.300 0.101 0.000 1.342 83 R HN -0.101 nan 8.270 nan 0.000 0.706 84 T N -4.711 109.879 114.554 0.060 0.000 2.858 84 T HA 0.227 4.577 4.350 0.000 0.000 0.285 84 T C 0.465 175.182 174.700 0.029 0.000 1.052 84 T CA -0.956 61.162 62.100 0.030 0.000 1.009 84 T CB 1.365 70.238 68.868 0.008 0.000 1.241 84 T HN -0.100 nan 8.240 nan 0.000 0.542 85 D N -0.264 120.146 120.400 0.017 0.000 2.264 85 D HA 0.063 4.703 4.640 0.000 0.000 0.208 85 D C 1.762 178.071 176.300 0.015 0.000 0.966 85 D CA 0.927 54.936 54.000 0.016 0.000 0.864 85 D CB 0.058 40.864 40.800 0.010 0.000 0.933 85 D HN 0.360 nan 8.370 nan 0.000 0.499 86 R N 0.502 121.009 120.500 0.011 0.000 1.909 86 R HA 0.652 4.992 4.340 0.000 0.000 0.173 86 R C 0.391 176.704 176.300 0.021 0.000 1.536 86 R CA 0.752 56.857 56.100 0.008 0.000 1.352 86 R CB -0.107 30.189 30.300 -0.006 0.000 0.888 86 R HN 0.077 nan 8.270 nan 0.000 0.503 87 A N -1.287 121.541 122.820 0.014 0.000 2.321 87 A HA 0.384 4.704 4.320 0.000 0.000 0.293 87 A C -1.965 175.614 177.584 -0.009 0.000 0.978 87 A CA -0.725 51.337 52.037 0.042 0.000 0.550 87 A CB 0.091 19.130 19.000 0.065 0.000 1.505 87 A HN 0.243 nan 8.150 nan 0.000 0.588 88 L N 1.067 122.312 121.223 0.037 0.000 2.628 88 L HA 0.393 4.733 4.340 0.000 0.000 0.258 88 L C 0.939 177.909 176.870 0.167 0.000 1.027 88 L CA -0.524 54.281 54.840 -0.058 0.000 0.910 88 L CB 0.577 42.327 42.059 -0.514 0.000 1.157 88 L HN 1.041 nan 8.230 nan 0.000 0.452 89 R N 2.062 122.633 120.500 0.118 0.000 3.602 89 R HA -0.335 4.005 4.340 0.000 0.000 0.534 89 R C 0.289 176.715 176.300 0.209 0.000 0.243 89 R CA 2.493 58.680 56.100 0.144 0.000 1.577 89 R CB -1.007 29.375 30.300 0.137 0.000 0.837 89 R HN 0.718 nan 8.270 nan 0.000 0.592 90 K N -1.091 119.467 120.400 0.263 0.000 2.066 90 K HA 0.181 4.501 4.320 0.000 0.000 0.268 90 K C -0.764 175.893 176.600 0.095 0.000 1.857 90 K CA 0.167 56.556 56.287 0.169 0.000 0.753 90 K CB -1.151 31.394 32.500 0.075 0.000 1.411 90 K HN 0.241 nan 8.250 nan 0.000 0.347 91 L N 2.106 123.420 121.223 0.152 0.000 2.540 91 L HA 0.194 4.534 4.340 0.000 0.000 0.276 91 L C 1.079 177.947 176.870 -0.004 0.000 1.212 91 L CA 0.363 55.260 54.840 0.095 0.000 0.893 91 L CB 0.587 42.752 42.059 0.177 0.000 1.138 91 L HN 0.641 nan 8.230 nan 0.000 0.491 92 E N 3.112 123.313 120.200 0.003 0.000 2.594 92 E HA 0.406 4.756 4.350 0.000 0.000 0.300 92 E C 0.006 176.595 176.600 -0.018 0.000 1.568 92 E CA -0.047 56.339 56.400 -0.023 0.000 1.811 92 E CB 0.352 30.041 29.700 -0.019 0.000 1.458 92 E HN 0.646 nan 8.360 nan 0.000 0.470 93 A N 0.674 123.481 122.820 -0.022 0.000 2.588 93 A HA 0.809 5.129 4.320 0.000 0.000 0.290 93 A C -0.802 176.768 177.584 -0.024 0.000 1.136 93 A CA -0.709 51.330 52.037 0.003 0.000 0.681 93 A CB 1.479 20.512 19.000 0.055 0.000 1.282 93 A HN 0.198 nan 8.150 nan 0.000 0.421 94 M N 0.391 119.994 119.600 0.005 0.000 2.593 94 M HA 0.582 5.062 4.480 0.000 0.000 0.290 94 M C -1.472 174.843 176.300 0.025 0.000 1.244 94 M CA -0.312 54.974 55.300 -0.024 0.000 0.857 94 M CB 2.190 34.760 32.600 -0.050 0.000 1.738 94 M HN 0.555 nan 8.290 nan 0.000 0.461 95 L N 1.915 123.127 121.223 -0.018 0.000 2.370 95 L HA 0.675 5.015 4.340 0.000 0.000 0.266 95 L C -1.256 175.566 176.870 -0.080 0.000 1.002 95 L CA -0.829 54.005 54.840 -0.009 0.000 0.818 95 L CB 2.766 44.788 42.059 -0.062 0.000 1.325 95 L HN 0.639 nan 8.230 nan 0.000 0.418 96 I N 3.058 123.587 120.570 -0.069 0.000 2.410 96 I HA 0.365 4.535 4.170 0.000 0.000 0.286 96 I C -0.555 175.506 176.117 -0.093 0.000 1.009 96 I CA -0.734 60.512 61.300 -0.089 0.000 1.111 96 I CB 1.927 39.882 38.000 -0.075 0.000 1.262 96 I HN 0.240 nan 8.210 nan 0.000 0.443 97 V N 3.378 123.209 119.914 -0.138 0.000 2.715 97 V HA 1.038 5.158 4.120 0.000 0.000 0.310 97 V C -0.347 175.735 176.094 -0.020 0.000 1.054 97 V CA -0.495 61.740 62.300 -0.108 0.000 0.928 97 V CB 1.625 33.249 31.823 -0.332 0.000 1.007 97 V HN 0.798 nan 8.190 nan 0.000 0.437 98 A N 2.977 125.823 122.820 0.043 0.000 2.577 98 A HA 0.806 5.126 4.320 0.000 0.000 0.297 98 A C -1.320 176.314 177.584 0.084 0.000 1.060 98 A CA -0.180 51.890 52.037 0.054 0.000 0.697 98 A CB 1.790 20.804 19.000 0.024 0.000 1.281 98 A HN 1.302 nan 8.150 nan 0.000 0.402 99 D N 0.726 121.179 120.400 0.088 0.000 2.687 99 D HA 0.621 5.261 4.640 0.000 0.000 0.264 99 D C 1.053 177.395 176.300 0.070 0.000 1.091 99 D CA 0.271 54.327 54.000 0.093 0.000 1.123 99 D CB 0.235 41.109 40.800 0.123 0.000 1.407 99 D HN 0.638 nan 8.370 nan 0.000 0.591 100 E N -0.510 119.730 120.200 0.067 0.000 2.136 100 E HA -0.234 4.116 4.350 0.000 0.000 0.202 100 E C 2.030 178.659 176.600 0.048 0.000 1.019 100 E CA 3.629 60.060 56.400 0.052 0.000 0.819 100 E CB -1.372 28.358 29.700 0.050 0.000 0.739 100 E HN 0.747 nan 8.360 nan 0.000 0.458 101 K N 0.023 120.456 120.400 0.056 0.000 2.202 101 K HA 0.191 4.511 4.320 0.000 0.000 0.201 101 K C 1.391 178.017 176.600 0.042 0.000 1.051 101 K CA 1.037 57.352 56.287 0.046 0.000 0.977 101 K CB 0.382 32.911 32.500 0.050 0.000 0.792 101 K HN 0.447 nan 8.250 nan 0.000 0.469 102 E N -1.023 119.208 120.200 0.052 0.000 2.370 102 E HA 0.575 4.925 4.350 0.000 0.000 0.259 102 E C -1.240 175.384 176.600 0.039 0.000 0.947 102 E CA -0.790 55.636 56.400 0.044 0.000 0.809 102 E CB 1.869 31.601 29.700 0.053 0.000 1.300 102 E HN 0.117 nan 8.360 nan 0.000 0.419 103 S N 0.520 116.235 115.700 0.025 0.000 2.689 103 S HA 0.532 5.002 4.470 0.000 0.000 0.274 103 S C -1.593 173.005 174.600 -0.003 0.000 1.176 103 S CA -0.487 57.718 58.200 0.010 0.000 1.014 103 S CB 0.347 63.548 63.200 0.002 0.000 1.071 103 S HN 0.276 nan 8.310 nan 0.000 0.478 104 L N 3.623 124.834 121.223 -0.019 0.000 2.194 104 L HA 0.787 5.127 4.340 0.000 0.000 0.248 104 L C -0.922 175.905 176.870 -0.071 0.000 1.071 104 L CA -0.780 54.038 54.840 -0.037 0.000 0.901 104 L CB 1.920 43.963 42.059 -0.026 0.000 1.497 104 L HN 0.758 nan 8.230 nan 0.000 0.442 105 I N 1.202 121.726 120.570 -0.077 0.000 2.586 105 I HA 0.507 4.677 4.170 0.000 0.000 0.288 105 I C -1.653 174.405 176.117 -0.099 0.000 1.147 105 I CA -0.224 61.021 61.300 -0.092 0.000 1.047 105 I CB 1.227 39.184 38.000 -0.072 0.000 1.244 105 I HN 0.398 nan 8.210 nan 0.000 0.429 106 I N 6.448 126.942 120.570 -0.127 0.000 2.441 106 I HA 0.433 4.603 4.170 0.000 0.000 0.295 106 I C 0.246 176.283 176.117 -0.134 0.000 0.994 106 I CA -0.551 60.679 61.300 -0.117 0.000 1.144 106 I CB 2.243 40.171 38.000 -0.121 0.000 1.314 106 I HN 0.549 nan 8.210 nan 0.000 0.445 107 T N 0.800 115.237 114.554 -0.196 0.000 2.945 107 T HA 0.391 4.741 4.350 0.000 0.000 0.286 107 T C 1.128 175.521 174.700 -0.512 0.000 1.025 107 T CA -0.408 61.533 62.100 -0.265 0.000 1.039 107 T CB 1.822 70.544 68.868 -0.243 0.000 1.068 107 T HN 0.735 nan 8.240 nan 0.000 0.497 108 G N 0.801 109.333 108.800 -0.446 0.000 2.448 108 G HA2 -0.076 3.884 3.960 0.000 0.000 0.219 108 G HA3 -0.076 3.884 3.960 0.000 0.000 0.219 108 G C 1.344 175.554 174.900 -1.150 0.000 1.127 108 G CA 0.866 45.594 45.100 -0.618 0.000 0.766 108 G HN 0.983 nan 8.290 nan 0.000 0.552 109 I N -2.127 117.965 120.570 -0.796 0.000 3.001 109 I HA 0.317 4.487 4.170 0.000 0.000 0.268 109 I C 1.213 176.812 176.117 -0.863 0.000 1.267 109 I CA 0.588 61.484 61.300 -0.672 0.000 1.472 109 I CB -0.374 37.435 38.000 -0.319 0.000 1.089 109 I HN 0.209 nan 8.210 nan 0.000 0.468 110 G N 3.201 111.335 108.800 -1.110 0.000 2.871 110 G HA2 -0.097 3.863 3.960 0.000 0.000 0.262 110 G HA3 -0.097 3.863 3.960 0.000 0.000 0.262 110 G C -1.040 173.797 174.900 -0.105 0.000 1.126 110 G CA -0.038 44.748 45.100 -0.524 0.000 1.130 110 G HN 0.833 nan 8.290 nan 0.000 0.549 111 D N -1.551 118.771 120.400 -0.129 0.000 2.886 111 D HA 0.540 5.180 4.640 0.000 0.000 0.216 111 D C 0.019 176.294 176.300 -0.043 0.000 1.256 111 D CA -0.185 53.787 54.000 -0.046 0.000 0.844 111 D CB 1.223 41.984 40.800 -0.065 0.000 1.669 111 D HN 1.117 nan 8.370 nan 0.000 0.513 112 V N -1.009 118.902 119.914 -0.005 0.000 2.716 112 V HA 0.930 5.050 4.120 0.000 0.000 0.304 112 V C -0.279 175.802 176.094 -0.021 0.000 1.053 112 V CA -0.661 61.634 62.300 -0.009 0.000 0.984 112 V CB 1.591 33.426 31.823 0.021 0.000 1.021 112 V HN 0.538 nan 8.190 nan 0.000 0.467 113 V N 3.064 122.961 119.914 -0.029 0.000 2.808 113 V HA 0.438 4.558 4.120 0.000 0.000 0.308 113 V C -0.433 175.646 176.094 -0.024 0.000 1.099 113 V CA -0.527 61.757 62.300 -0.028 0.000 0.920 113 V CB 1.874 33.674 31.823 -0.039 0.000 1.014 113 V HN 1.055 nan 8.190 nan 0.000 0.425 114 Q N 3.636 123.425 119.800 -0.017 0.000 2.214 114 Q HA 0.480 4.820 4.340 0.000 0.000 0.251 114 Q C -2.340 173.650 176.000 -0.017 0.000 0.936 114 Q CA -1.624 54.172 55.803 -0.013 0.000 0.894 114 Q CB 1.648 30.382 28.738 -0.006 0.000 1.252 114 Q HN 0.484 nan 8.270 nan 0.000 0.448 115 P HA -0.017 nan 4.420 nan 0.000 0.275 115 P C -0.429 176.863 177.300 -0.013 0.000 1.270 115 P CA -0.154 62.936 63.100 -0.017 0.000 0.791 115 P CB 0.641 32.332 31.700 -0.015 0.000 1.089 116 E N -0.470 119.723 120.200 -0.013 0.000 2.790 116 E HA 0.164 4.514 4.350 0.000 0.000 0.256 116 E C 1.840 178.436 176.600 -0.007 0.000 1.246 116 E CA -0.127 56.268 56.400 -0.010 0.000 1.041 116 E CB 0.042 29.736 29.700 -0.010 0.000 1.272 116 E HN 0.461 nan 8.360 nan 0.000 0.603 117 E N 0.948 121.145 120.200 -0.005 0.000 2.130 117 E HA -0.273 4.077 4.350 0.000 0.000 0.196 117 E C 1.312 177.910 176.600 -0.002 0.000 0.998 117 E CA 2.333 58.731 56.400 -0.003 0.000 0.806 117 E CB -1.109 28.590 29.700 -0.002 0.000 0.738 117 E HN 0.616 nan 8.360 nan 0.000 0.459 118 D N -1.433 118.965 120.400 -0.004 0.000 2.269 118 D HA -0.079 4.561 4.640 0.000 0.000 0.208 118 D C 0.760 177.057 176.300 -0.004 0.000 0.963 118 D CA 0.663 54.661 54.000 -0.003 0.000 0.864 118 D CB 0.044 40.841 40.800 -0.004 0.000 0.936 118 D HN 0.382 nan 8.370 nan 0.000 0.505 119 Q N -0.525 119.271 119.800 -0.007 0.000 2.451 119 Q HA -0.126 4.214 4.340 0.000 0.000 0.292 119 Q C -0.987 175.005 176.000 -0.013 0.000 1.390 119 Q CA 0.360 56.158 55.803 -0.008 0.000 0.753 119 Q CB -1.511 27.225 28.738 -0.003 0.000 1.128 119 Q HN 0.551 nan 8.270 nan 0.000 0.402 120 I N 1.128 121.687 120.570 -0.017 0.000 2.465 120 I HA 0.531 4.701 4.170 0.000 0.000 0.291 120 I C 0.017 176.116 176.117 -0.031 0.000 1.014 120 I CA -0.733 60.553 61.300 -0.024 0.000 1.093 120 I CB 1.655 39.642 38.000 -0.021 0.000 1.267 120 I HN 0.050 nan 8.210 nan 0.000 0.431 121 L N 5.512 126.711 121.223 -0.040 0.000 2.381 121 L HA 0.907 5.247 4.340 0.000 0.000 0.268 121 L C -0.551 176.283 176.870 -0.060 0.000 0.997 121 L CA -0.655 54.156 54.840 -0.048 0.000 0.818 121 L CB 2.161 44.191 42.059 -0.049 0.000 1.310 121 L HN 0.690 nan 8.230 nan 0.000 0.416 122 A N 3.844 126.625 122.820 -0.064 0.000 2.459 122 A HA 0.856 5.176 4.320 0.000 0.000 0.296 122 A C -1.071 176.465 177.584 -0.080 0.000 1.039 122 A CA -0.427 51.564 52.037 -0.076 0.000 0.698 122 A CB 1.550 20.506 19.000 -0.074 0.000 1.261 122 A HN 0.708 nan 8.150 nan 0.000 0.405 123 I N -0.619 119.901 120.570 -0.084 0.000 2.934 123 I HA 0.999 5.169 4.170 0.000 0.000 0.306 123 I C 0.251 176.319 176.117 -0.081 0.000 1.110 123 I CA -0.448 60.804 61.300 -0.080 0.000 1.019 123 I CB 2.317 40.277 38.000 -0.066 0.000 1.227 123 I HN 1.880 nan 8.210 nan 0.000 0.434 124 G N 2.561 111.315 108.800 -0.076 0.000 2.462 124 G HA2 -0.085 3.875 3.960 0.000 0.000 0.685 124 G HA3 -0.085 3.875 3.960 0.000 0.000 0.685 124 G C 0.155 175.002 174.900 -0.089 0.000 1.295 124 G CA -0.125 44.934 45.100 -0.067 0.000 0.941 124 G HN 1.216 nan 8.290 nan 0.000 0.554 125 S N -1.066 114.597 115.700 -0.062 0.000 2.368 125 S HA 0.175 4.645 4.470 0.000 0.000 0.224 125 S C 2.103 176.611 174.600 -0.154 0.000 1.029 125 S CA 1.962 60.125 58.200 -0.062 0.000 0.988 125 S CB -0.092 63.133 63.200 0.042 0.000 0.838 125 S HN 2.106 nan 8.310 nan 0.000 0.462 126 G N 0.433 109.173 108.800 -0.100 0.000 3.518 126 G HA2 0.497 4.457 3.960 0.000 0.000 0.273 126 G HA3 0.497 4.457 3.960 0.000 0.000 0.273 126 G C 0.876 175.646 174.900 -0.215 0.000 1.199 126 G CA 0.079 45.084 45.100 -0.159 0.000 0.899 126 G HN 0.536 nan 8.290 nan 0.000 0.533 127 G N 1.739 110.390 108.800 -0.247 0.000 2.484 127 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 127 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 127 G C 1.645 176.444 174.900 -0.168 0.000 1.219 127 G CA 0.743 45.739 45.100 -0.173 0.000 0.791 127 G HN 0.409 nan 8.290 nan 0.000 0.550 128 N N 0.269 118.822 118.700 -0.246 0.000 2.184 128 N HA -0.155 4.585 4.740 0.000 0.000 0.190 128 N C 1.891 177.414 175.510 0.022 0.000 1.011 128 N CA 1.373 54.343 53.050 -0.134 0.000 0.867 128 N CB -0.472 37.923 38.487 -0.153 0.000 0.993 128 N HN 0.628 nan 8.380 nan 0.000 0.433 129 Y N 1.306 121.600 120.300 -0.011 0.000 2.062 129 Y HA -0.152 4.398 4.550 0.000 0.000 0.272 129 Y C 2.778 178.666 175.900 -0.020 0.000 1.117 129 Y CA 0.563 58.657 58.100 -0.009 0.000 1.095 129 Y CB -0.499 37.959 38.460 -0.002 0.000 0.985 129 Y HN 0.028 nan 8.280 nan 0.000 0.479 130 A N 0.292 123.195 122.820 0.139 0.000 1.997 130 A HA -0.261 4.059 4.320 0.000 0.000 0.221 130 A C 2.116 179.705 177.584 0.008 0.000 1.172 130 A CA 1.986 54.043 52.037 0.033 0.000 0.645 130 A CB -1.065 17.915 19.000 -0.033 0.000 0.813 130 A HN 0.510 nan 8.150 nan 0.000 0.454 131 L N -0.198 121.028 121.223 0.006 0.000 1.961 131 L HA -0.088 4.252 4.340 0.000 0.000 0.209 131 L C 2.499 179.378 176.870 0.016 0.000 1.075 131 L CA 2.726 57.563 54.840 -0.005 0.000 0.749 131 L CB -1.066 40.982 42.059 -0.018 0.000 0.890 131 L HN 0.274 nan 8.230 nan 0.000 0.433 132 S N 0.265 115.990 115.700 0.042 0.000 2.393 132 S HA -0.343 4.127 4.470 0.000 0.000 0.234 132 S C 2.041 176.660 174.600 0.032 0.000 1.064 132 S CA 1.657 59.884 58.200 0.045 0.000 1.088 132 S CB -1.024 62.222 63.200 0.076 0.000 0.939 132 S HN 0.741 nan 8.310 nan 0.000 0.448 133 A N 1.726 124.568 122.820 0.036 0.000 1.841 133 A HA 0.041 4.361 4.320 0.000 0.000 0.216 133 A C 2.447 180.037 177.584 0.011 0.000 1.199 133 A CA 2.101 54.152 52.037 0.023 0.000 0.621 133 A CB -1.496 17.519 19.000 0.025 0.000 0.835 133 A HN 0.584 nan 8.150 nan 0.000 0.445 134 A N -0.399 122.423 122.820 0.003 0.000 1.869 134 A HA -0.263 4.057 4.320 0.000 0.000 0.218 134 A C 2.265 179.849 177.584 -0.001 0.000 1.203 134 A CA 1.946 53.979 52.037 -0.006 0.000 0.638 134 A CB -0.683 18.305 19.000 -0.019 0.000 0.831 134 A HN 0.539 nan 8.150 nan 0.000 0.450 135 R N -0.817 119.683 120.500 0.001 0.000 2.112 135 R HA -0.219 4.121 4.340 0.000 0.000 0.242 135 R C 2.538 178.841 176.300 0.005 0.000 1.137 135 R CA 1.565 57.666 56.100 0.002 0.000 0.944 135 R CB -0.804 29.498 30.300 0.004 0.000 0.857 135 R HN 0.569 nan 8.270 nan 0.000 0.435 136 A N 1.140 123.965 122.820 0.008 0.000 1.865 136 A HA -0.170 4.150 4.320 0.000 0.000 0.217 136 A C 2.098 179.687 177.584 0.008 0.000 1.191 136 A CA 1.381 53.423 52.037 0.008 0.000 0.623 136 A CB -0.471 18.534 19.000 0.010 0.000 0.826 136 A HN 0.125 nan 8.150 nan 0.000 0.444 137 L N -0.537 120.691 121.223 0.008 0.000 2.275 137 L HA -0.071 4.269 4.340 0.000 0.000 0.215 137 L C 2.349 179.225 176.870 0.008 0.000 1.119 137 L CA 1.037 55.883 54.840 0.009 0.000 0.790 137 L CB -0.600 41.466 42.059 0.011 0.000 0.919 137 L HN 0.215 nan 8.230 nan 0.000 0.443 138 V N -1.173 118.744 119.914 0.006 0.000 2.535 138 V HA -0.128 3.992 4.120 0.000 0.000 0.246 138 V C 2.192 178.290 176.094 0.006 0.000 1.045 138 V CA 1.046 63.350 62.300 0.005 0.000 1.058 138 V CB -0.279 31.545 31.823 0.002 0.000 0.689 138 V HN 0.434 nan 8.190 nan 0.000 0.461 139 E N 0.504 120.707 120.200 0.005 0.000 2.216 139 E HA -0.052 4.298 4.350 0.000 0.000 0.192 139 E C 0.731 177.334 176.600 0.005 0.000 0.988 139 E CA 0.700 57.103 56.400 0.005 0.000 0.834 139 E CB 0.013 29.715 29.700 0.004 0.000 0.772 139 E HN 0.530 nan 8.360 nan 0.000 0.479 140 N N 0.525 119.228 118.700 0.006 0.000 2.401 140 N HA 0.051 4.791 4.740 0.000 0.000 0.264 140 N C -0.713 174.802 175.510 0.007 0.000 1.238 140 N CA 0.223 53.277 53.050 0.006 0.000 0.889 140 N CB 1.655 40.145 38.487 0.006 0.000 1.196 140 N HN -0.029 nan 8.380 nan 0.000 0.511 141 T N -0.764 113.795 114.554 0.008 0.000 3.168 141 T HA 0.055 4.405 4.350 0.000 0.000 0.373 141 T C -1.342 173.365 174.700 0.011 0.000 1.681 141 T CA -0.453 61.653 62.100 0.010 0.000 1.135 141 T CB 0.932 69.807 68.868 0.012 0.000 1.477 141 T HN -0.140 nan 8.240 nan 0.000 0.480 142 E N 3.495 123.702 120.200 0.011 0.000 2.422 142 E HA 0.231 4.581 4.350 0.000 0.000 0.267 142 E C 0.293 176.902 176.600 0.015 0.000 1.466 142 E CA -0.103 56.304 56.400 0.011 0.000 1.767 142 E CB -0.156 29.549 29.700 0.009 0.000 1.471 142 E HN 0.524 nan 8.360 nan 0.000 0.446 143 L N 0.841 122.074 121.223 0.017 0.000 2.395 143 L HA 0.083 4.423 4.340 0.000 0.000 0.269 143 L C 0.986 177.873 176.870 0.029 0.000 1.133 143 L CA -0.194 54.660 54.840 0.024 0.000 0.812 143 L CB 1.074 43.149 42.059 0.026 0.000 1.125 143 L HN 0.078 nan 8.230 nan 0.000 0.452 144 S N 1.774 117.497 115.700 0.038 0.000 2.563 144 S HA 0.090 4.560 4.470 0.000 0.000 0.284 144 S C 1.118 175.756 174.600 0.063 0.000 1.331 144 S CA 0.155 58.385 58.200 0.049 0.000 1.047 144 S CB 1.259 64.492 63.200 0.056 0.000 0.859 144 S HN 0.707 nan 8.310 nan 0.000 0.514 145 A N 4.365 127.223 122.820 0.063 0.000 1.845 145 A HA -0.145 4.175 4.320 0.000 0.000 0.215 145 A C 2.179 179.808 177.584 0.075 0.000 1.195 145 A CA 1.917 53.987 52.037 0.054 0.000 0.616 145 A CB -1.520 17.508 19.000 0.046 0.000 0.832 145 A HN 1.086 nan 8.150 nan 0.000 0.443 146 H N 0.436 119.507 119.070 0.003 0.000 2.321 146 H HA -0.174 4.382 4.556 0.000 0.000 0.295 146 H C 1.890 177.223 175.328 0.008 0.000 1.102 146 H CA 2.279 58.330 56.048 0.005 0.000 1.266 146 H CB -0.320 29.449 29.762 0.011 0.000 1.363 146 H HN 0.666 nan 8.280 nan 0.000 0.492 147 E N 0.226 120.595 120.200 0.282 0.000 2.058 147 E HA -0.152 4.198 4.350 0.000 0.000 0.194 147 E C 2.672 179.317 176.600 0.075 0.000 0.997 147 E CA 1.262 57.779 56.400 0.194 0.000 0.801 147 E CB -0.050 29.727 29.700 0.128 0.000 0.746 147 E HN 0.527 nan 8.360 nan 0.000 0.450 148 I N 0.958 121.553 120.570 0.042 0.000 2.208 148 I HA -0.281 3.889 4.170 0.000 0.000 0.245 148 I C 2.471 178.570 176.117 -0.029 0.000 1.097 148 I CA 0.869 62.175 61.300 0.009 0.000 1.363 148 I CB -0.420 37.582 38.000 0.003 0.000 1.051 148 I HN -0.000 nan 8.210 nan 0.000 0.413 149 V N 0.602 120.474 119.914 -0.070 0.000 2.231 149 V HA -0.319 3.801 4.120 0.000 0.000 0.248 149 V C 2.586 178.587 176.094 -0.155 0.000 1.054 149 V CA 2.025 64.240 62.300 -0.140 0.000 1.015 149 V CB -0.689 31.010 31.823 -0.206 0.000 0.638 149 V HN 0.449 nan 8.190 nan 0.000 0.444 150 E N 0.355 120.483 120.200 -0.120 0.000 2.055 150 E HA -0.325 4.025 4.350 0.000 0.000 0.209 150 E C 2.278 178.924 176.600 0.077 0.000 1.036 150 E CA 2.308 58.714 56.400 0.009 0.000 0.849 150 E CB -0.249 29.516 29.700 0.108 0.000 0.767 150 E HN 0.525 nan 8.360 nan 0.000 0.461 151 K N 0.018 120.458 120.400 0.066 0.000 2.032 151 K HA -0.086 4.234 4.320 0.000 0.000 0.209 151 K C 2.388 179.015 176.600 0.045 0.000 1.048 151 K CA 1.669 58.000 56.287 0.074 0.000 0.927 151 K CB -0.261 32.270 32.500 0.052 0.000 0.712 151 K HN -0.018 nan 8.250 nan 0.000 0.441 152 S N 0.844 116.539 115.700 -0.008 0.000 2.356 152 S HA -0.099 4.371 4.470 0.000 0.000 0.223 152 S C 1.833 176.400 174.600 -0.054 0.000 1.032 152 S CA 1.089 59.276 58.200 -0.023 0.000 1.005 152 S CB -0.318 62.856 63.200 -0.043 0.000 0.867 152 S HN 0.169 nan 8.310 nan 0.000 0.449 153 L N 0.998 122.108 121.223 -0.189 0.000 2.013 153 L HA -0.226 4.114 4.340 0.000 0.000 0.212 153 L C 2.784 179.610 176.870 -0.074 0.000 1.073 153 L CA 1.653 56.254 54.840 -0.398 0.000 0.753 153 L CB -0.498 40.817 42.059 -1.240 0.000 0.890 153 L HN 0.282 nan 8.230 nan 0.000 0.432 154 R N 0.591 121.215 120.500 0.208 0.000 2.088 154 R HA -0.197 4.143 4.340 0.000 0.000 0.232 154 R C 2.372 178.776 176.300 0.173 0.000 1.136 154 R CA 1.917 58.246 56.100 0.382 0.000 0.926 154 R CB -0.372 30.108 30.300 0.299 0.000 0.837 154 R HN 0.234 nan 8.270 nan 0.000 0.429 155 I N 0.723 121.354 120.570 0.101 0.000 2.182 155 I HA -0.384 3.786 4.170 0.000 0.000 0.248 155 I C 2.541 178.695 176.117 0.061 0.000 1.073 155 I CA 1.697 63.031 61.300 0.058 0.000 1.335 155 I CB -0.527 37.496 38.000 0.038 0.000 1.031 155 I HN 0.411 nan 8.210 nan 0.000 0.420 156 A N 0.819 123.697 122.820 0.097 0.000 1.872 156 A HA -0.064 4.256 4.320 0.000 0.000 0.214 156 A C 2.471 180.150 177.584 0.159 0.000 1.187 156 A CA 1.657 53.794 52.037 0.166 0.000 0.614 156 A CB -1.416 17.676 19.000 0.154 0.000 0.826 156 A HN 0.456 nan 8.150 nan 0.000 0.442 157 G N -0.405 108.488 108.800 0.155 0.000 2.462 157 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 157 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 157 G C 1.005 175.968 174.900 0.106 0.000 1.121 157 G CA 1.295 46.495 45.100 0.167 0.000 0.758 157 G HN 0.454 nan 8.290 nan 0.000 0.559 158 D N -0.103 120.343 120.400 0.078 0.000 2.317 158 D HA 0.070 4.710 4.640 0.000 0.000 0.211 158 D C 2.392 178.684 176.300 -0.014 0.000 0.966 158 D CA 0.261 54.277 54.000 0.026 0.000 0.876 158 D CB 0.199 41.009 40.800 0.017 0.000 0.927 158 D HN 0.417 nan 8.370 nan 0.000 0.519 159 I N -0.564 119.992 120.570 -0.023 0.000 3.339 159 I HA 0.027 4.197 4.170 0.000 0.000 0.285 159 I C 0.933 177.045 176.117 -0.007 0.000 1.201 159 I CA -0.002 61.233 61.300 -0.108 0.000 1.434 159 I CB 0.528 38.314 38.000 -0.357 0.000 1.152 159 I HN -0.058 nan 8.210 nan 0.000 0.443 160 C N 2.654 122.023 119.300 0.115 0.000 2.415 160 C HA 0.238 4.698 4.460 0.000 0.000 0.369 160 C C 2.110 177.122 174.990 0.037 0.000 1.279 160 C CA -0.674 58.440 59.018 0.159 0.000 1.886 160 C CB 0.464 28.357 27.740 0.255 0.000 2.468 160 C HN 0.377 nan 8.230 nan 0.000 0.553 161 V N 3.238 123.094 119.914 -0.097 0.000 2.970 161 V HA 0.083 4.203 4.120 0.000 0.000 0.260 161 V C 1.066 176.973 176.094 -0.312 0.000 1.100 161 V CA 1.422 63.558 62.300 -0.274 0.000 1.122 161 V CB -0.939 30.587 31.823 -0.495 0.000 0.721 161 V HN 0.793 nan 8.190 nan 0.000 0.483 162 F N 1.152 121.136 119.950 0.057 0.000 2.639 162 F HA 0.452 4.979 4.527 0.000 0.000 0.300 162 F C 0.740 176.572 175.800 0.053 0.000 1.109 162 F CA -0.163 57.865 58.000 0.047 0.000 1.335 162 F CB -0.092 38.931 39.000 0.037 0.000 1.014 162 F HN 0.078 nan 8.300 nan 0.000 0.537 163 T N 0.375 115.043 114.554 0.190 0.000 2.916 163 T HA 0.323 4.673 4.350 0.000 0.000 0.298 163 T C -0.312 174.474 174.700 0.142 0.000 1.031 163 T CA -0.963 61.235 62.100 0.164 0.000 0.993 163 T CB 2.096 71.058 68.868 0.155 0.000 1.045 163 T HN 0.237 nan 8.240 nan 0.000 0.454 164 N N -0.387 118.408 118.700 0.159 0.000 2.725 164 N HA 0.478 5.218 4.740 0.000 0.000 0.312 164 N C 0.742 176.380 175.510 0.214 0.000 1.295 164 N CA -0.825 52.303 53.050 0.130 0.000 0.914 164 N CB 1.146 39.681 38.487 0.081 0.000 1.177 164 N HN 0.512 nan 8.380 nan 0.000 0.601 165 T N -4.237 110.327 114.554 0.017 0.000 3.023 165 T HA 0.087 4.437 4.350 0.000 0.000 0.253 165 T C 0.447 174.677 174.700 -0.784 0.000 1.038 165 T CA -0.287 61.593 62.100 -0.366 0.000 0.962 165 T CB -0.443 68.214 68.868 -0.350 0.000 1.018 165 T HN 0.453 nan 8.240 nan 0.000 0.521 166 N N 1.773 120.331 118.700 -0.237 0.000 2.400 166 N HA 0.180 4.920 4.740 0.000 0.000 0.267 166 N C -0.888 174.666 175.510 0.073 0.000 1.208 166 N CA -0.228 52.728 53.050 -0.157 0.000 0.951 166 N CB -0.166 38.300 38.487 -0.035 0.000 1.227 166 N HN 0.411 nan 8.380 nan 0.000 0.488 167 F N 0.668 120.614 119.950 -0.007 0.000 2.410 167 F HA 0.395 4.922 4.527 0.000 0.000 0.324 167 F C 0.811 176.596 175.800 -0.025 0.000 1.093 167 F CA -0.862 57.125 58.000 -0.022 0.000 1.028 167 F CB 1.492 40.475 39.000 -0.028 0.000 1.309 167 F HN 0.135 nan 8.300 nan 0.000 0.499 168 T N 1.871 116.529 114.554 0.172 0.000 3.170 168 T HA 0.514 4.864 4.350 0.000 0.000 0.315 168 T C -0.800 173.899 174.700 -0.003 0.000 0.967 168 T CA -0.459 61.676 62.100 0.058 0.000 1.024 168 T CB 0.955 69.826 68.868 0.004 0.000 1.018 168 T HN 0.296 nan 8.240 nan 0.000 0.449 169 I N 2.401 122.976 120.570 0.008 0.000 2.466 169 I HA 0.488 4.658 4.170 0.000 0.000 0.289 169 I C -0.551 175.564 176.117 -0.003 0.000 1.026 169 I CA -0.925 60.346 61.300 -0.047 0.000 1.078 169 I CB 2.112 40.034 38.000 -0.130 0.000 1.249 169 I HN 0.403 nan 8.210 nan 0.000 0.429 170 E N 6.125 126.316 120.200 -0.016 0.000 2.199 170 E HA 0.362 4.712 4.350 0.000 0.000 0.265 170 E C -1.024 175.591 176.600 0.025 0.000 0.882 170 E CA -0.501 55.911 56.400 0.021 0.000 0.759 170 E CB 2.568 32.279 29.700 0.019 0.000 1.148 170 E HN 0.683 nan 8.360 nan 0.000 0.412 171 E N 2.383 122.620 120.200 0.062 0.000 2.281 171 E HA 0.553 4.903 4.350 0.000 0.000 0.262 171 E C -0.521 176.113 176.600 0.056 0.000 0.933 171 E CA -0.910 55.531 56.400 0.068 0.000 0.809 171 E CB 1.644 31.422 29.700 0.129 0.000 1.242 171 E HN 0.218 nan 8.360 nan 0.000 0.418 172 L N 2.868 124.120 121.223 0.049 0.000 2.313 172 L HA 0.348 4.688 4.340 0.000 0.000 0.273 172 L C -1.962 174.931 176.870 0.038 0.000 1.028 172 L CA -1.973 52.893 54.840 0.043 0.000 0.871 172 L CB 0.990 43.075 42.059 0.043 0.000 1.242 172 L HN 0.516 nan 8.230 nan 0.000 0.434 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.116 63.100 0.026 0.000 0.800 173 P CB 0.000 31.712 31.700 0.021 0.000 0.726