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 1ofi_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 ELPN 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 0.000 174.727 174.700 0.046 0.000 1.109 1 T CA 0.000 62.131 62.100 0.051 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 T N 2.300 116.874 114.554 0.033 0.000 3.105 2 T HA 0.683 5.033 4.350 0.000 0.000 0.321 2 T C -1.270 173.434 174.700 0.007 0.000 1.135 2 T CA -0.499 61.620 62.100 0.030 0.000 1.053 2 T CB 0.784 69.699 68.868 0.078 0.000 1.133 2 T HN 0.527 nan 8.240 nan 0.000 0.463 3 I N 2.998 123.557 120.570 -0.018 0.000 2.512 3 I HA 0.618 4.788 4.170 0.000 0.000 0.287 3 I C -0.820 175.274 176.117 -0.039 0.000 1.069 3 I CA -0.980 60.296 61.300 -0.039 0.000 1.056 3 I CB 2.083 40.044 38.000 -0.064 0.000 1.229 3 I HN 0.289 nan 8.210 nan 0.000 0.429 4 V N 4.849 124.737 119.914 -0.044 0.000 3.001 4 V HA 0.721 4.841 4.120 0.000 0.000 0.314 4 V C -0.899 175.163 176.094 -0.052 0.000 1.099 4 V CA -0.200 62.072 62.300 -0.046 0.000 0.989 4 V CB 2.480 34.274 31.823 -0.048 0.000 1.040 4 V HN 0.721 nan 8.190 nan 0.000 0.434 5 S N 3.501 119.176 115.700 -0.043 0.000 2.720 5 S HA 0.699 5.169 4.470 0.000 0.000 0.278 5 S C -1.316 173.268 174.600 -0.028 0.000 1.172 5 S CA -0.418 57.761 58.200 -0.036 0.000 1.019 5 S CB 1.301 64.485 63.200 -0.026 0.000 1.049 5 S HN 0.690 nan 8.310 nan 0.000 0.483 6 V N 4.897 124.794 119.914 -0.028 0.000 2.850 6 V HA 0.720 4.840 4.120 0.000 0.000 0.315 6 V C 0.179 176.269 176.094 -0.006 0.000 1.064 6 V CA -0.900 61.389 62.300 -0.018 0.000 0.979 6 V CB 1.939 33.749 31.823 -0.022 0.000 1.039 6 V HN 0.822 nan 8.190 nan 0.000 0.452 7 R N 3.530 124.029 120.500 -0.002 0.000 2.575 7 R HA 0.557 4.897 4.340 0.000 0.000 0.292 7 R C -0.998 175.305 176.300 0.006 0.000 1.246 7 R CA -0.577 55.526 56.100 0.005 0.000 0.973 7 R CB 1.053 31.357 30.300 0.007 0.000 1.187 7 R HN 0.994 nan 8.270 nan 0.000 0.478 8 R N 2.533 123.038 120.500 0.007 0.000 2.643 8 R HA 0.373 4.714 4.340 0.000 0.000 0.269 8 R C -0.891 175.414 176.300 0.009 0.000 1.037 8 R CA -0.895 55.209 56.100 0.007 0.000 0.894 8 R CB 0.945 31.247 30.300 0.005 0.000 1.238 8 R HN 0.470 nan 8.270 nan 0.000 0.459 9 N N 0.876 119.581 118.700 0.008 0.000 2.681 9 N HA -0.159 4.581 4.740 0.000 0.000 0.259 9 N C 0.401 175.917 175.510 0.009 0.000 1.066 9 N CA 1.493 54.548 53.050 0.007 0.000 0.717 9 N CB -0.876 37.615 38.487 0.007 0.000 0.885 9 N HN 1.178 nan 8.380 nan 0.000 0.547 10 G N 0.247 109.053 108.800 0.010 0.000 2.422 10 G HA2 -0.311 3.649 3.960 0.000 0.000 0.301 10 G HA3 -0.311 3.649 3.960 0.000 0.000 0.301 10 G C -0.161 174.748 174.900 0.014 0.000 0.981 10 G CA 0.696 45.803 45.100 0.012 0.000 0.994 10 G HN 0.555 nan 8.290 nan 0.000 0.514 11 Q N -1.235 118.574 119.800 0.016 0.000 2.331 11 Q HA 0.607 4.947 4.340 0.000 0.000 0.272 11 Q C -0.648 175.364 176.000 0.020 0.000 1.062 11 Q CA -0.679 55.136 55.803 0.020 0.000 0.806 11 Q CB 2.856 31.607 28.738 0.022 0.000 1.312 11 Q HN 0.254 nan 8.270 nan 0.000 0.431 12 V N 2.013 121.941 119.914 0.024 0.000 2.483 12 V HA 0.635 4.755 4.120 0.000 0.000 0.297 12 V C -0.447 175.660 176.094 0.022 0.000 1.027 12 V CA -0.702 61.611 62.300 0.022 0.000 0.855 12 V CB 2.038 33.878 31.823 0.028 0.000 0.995 12 V HN 0.512 nan 8.190 nan 0.000 0.424 13 V N 5.135 125.054 119.914 0.008 0.000 2.686 13 V HA 0.696 4.816 4.120 0.000 0.000 0.306 13 V C -0.632 175.445 176.094 -0.029 0.000 1.065 13 V CA -0.584 61.712 62.300 -0.006 0.000 0.894 13 V CB 2.262 34.075 31.823 -0.017 0.000 1.004 13 V HN 0.597 nan 8.190 nan 0.000 0.424 14 V N 2.295 122.189 119.914 -0.033 0.000 2.925 14 V HA 1.037 5.157 4.120 0.000 0.000 0.311 14 V C 0.287 176.343 176.094 -0.063 0.000 1.104 14 V CA -0.036 62.238 62.300 -0.044 0.000 0.954 14 V CB 2.077 33.886 31.823 -0.024 0.000 1.022 14 V HN 1.159 nan 8.190 nan 0.000 0.427 15 G N 0.969 109.724 108.800 -0.075 0.000 2.601 15 G HA2 0.777 4.737 3.960 0.000 0.000 0.291 15 G HA3 0.777 4.737 3.960 0.000 0.000 0.291 15 G C -0.851 174.021 174.900 -0.048 0.000 1.456 15 G CA 0.038 45.096 45.100 -0.071 0.000 0.804 15 G HN 1.185 nan 8.290 nan 0.000 0.499 16 G N -0.543 108.251 108.800 -0.010 0.000 2.684 16 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 16 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 16 G C -0.606 174.353 174.900 0.098 0.000 1.425 16 G CA -0.028 45.084 45.100 0.019 0.000 0.822 16 G HN 0.824 nan 8.290 nan 0.000 0.482 17 D N -0.880 119.577 120.400 0.095 0.000 2.289 17 D HA 0.414 5.054 4.640 0.000 0.000 0.266 17 D C 0.732 177.003 176.300 -0.048 0.000 1.243 17 D CA 0.328 54.336 54.000 0.013 0.000 1.019 17 D CB 0.714 41.507 40.800 -0.012 0.000 1.126 17 D HN 0.944 nan 8.370 nan 0.000 0.541 18 G N -0.799 107.953 108.800 -0.080 0.000 4.988 18 G HA2 0.158 4.118 3.960 0.000 0.000 0.227 18 G HA3 0.158 4.118 3.960 0.000 0.000 0.227 18 G C -0.598 174.280 174.900 -0.037 0.000 0.955 18 G CA -0.419 44.646 45.100 -0.058 0.000 0.784 18 G HN 0.464 nan 8.290 nan 0.000 0.537 19 Q N 1.026 120.816 119.800 -0.016 0.000 2.368 19 Q HA 0.506 4.846 4.340 0.000 0.000 0.263 19 Q C -1.025 174.996 176.000 0.036 0.000 1.009 19 Q CA -0.474 55.336 55.803 0.012 0.000 0.818 19 Q CB 1.832 30.588 28.738 0.029 0.000 1.239 19 Q HN 0.009 nan 8.270 nan 0.000 0.464 20 V N 4.164 124.098 119.914 0.033 0.000 2.284 20 V HA 0.198 4.318 4.120 0.000 0.000 0.260 20 V C -0.261 175.859 176.094 0.043 0.000 1.084 20 V CA -0.234 62.089 62.300 0.038 0.000 0.894 20 V CB 0.699 32.541 31.823 0.032 0.000 1.119 20 V HN 0.761 nan 8.190 nan 0.000 0.484 21 S N 5.178 120.914 115.700 0.060 0.000 2.565 21 S HA 0.528 4.998 4.470 0.000 0.000 0.276 21 S C -0.305 174.318 174.600 0.039 0.000 1.326 21 S CA -0.351 57.903 58.200 0.090 0.000 1.045 21 S CB 1.384 64.706 63.200 0.204 0.000 0.918 21 S HN 0.512 nan 8.310 nan 0.000 0.505 22 L N 3.321 124.576 121.223 0.053 0.000 2.353 22 L HA 0.634 4.974 4.340 0.000 0.000 0.270 22 L C 0.753 177.648 176.870 0.041 0.000 1.003 22 L CA 0.817 55.672 54.840 0.026 0.000 0.862 22 L CB -0.329 41.743 42.059 0.021 0.000 1.221 22 L HN 0.899 nan 8.230 nan 0.000 0.430 23 G N 4.734 113.544 108.800 0.016 0.000 3.181 23 G HA2 -0.418 3.542 3.960 0.000 0.000 0.322 23 G HA3 -0.418 3.542 3.960 0.000 0.000 0.322 23 G C 0.820 175.805 174.900 0.143 0.000 1.246 23 G CA 0.831 45.955 45.100 0.040 0.000 0.989 23 G HN 0.660 nan 8.290 nan 0.000 0.607 24 N N -0.388 118.402 118.700 0.150 0.000 2.143 24 N HA 0.284 5.024 4.740 0.000 0.000 0.222 24 N C 0.276 175.860 175.510 0.124 0.000 1.264 24 N CA 0.559 53.727 53.050 0.198 0.000 0.897 24 N CB 1.331 39.895 38.487 0.128 0.000 1.092 24 N HN 0.530 nan 8.380 nan 0.000 0.516 25 T N 0.460 115.070 114.554 0.093 0.000 2.912 25 T HA 0.435 4.786 4.350 0.000 0.000 0.280 25 T C -0.436 174.305 174.700 0.068 0.000 0.989 25 T CA -0.414 61.722 62.100 0.060 0.000 0.995 25 T CB 1.290 70.181 68.868 0.039 0.000 1.077 25 T HN -0.294 nan 8.240 nan 0.000 0.531 26 V N 4.908 124.849 119.914 0.045 0.000 2.394 26 V HA 0.284 4.405 4.120 0.000 0.000 0.282 26 V C 0.968 177.079 176.094 0.027 0.000 1.031 26 V CA -0.537 61.788 62.300 0.042 0.000 0.881 26 V CB 1.211 33.050 31.823 0.026 0.000 0.982 26 V HN 0.956 nan 8.190 nan 0.000 0.451 27 M N 4.340 123.956 119.600 0.026 0.000 2.171 27 M HA 0.175 4.655 4.480 0.000 0.000 0.260 27 M C 0.588 176.894 176.300 0.009 0.000 1.087 27 M CA 1.592 56.900 55.300 0.014 0.000 1.154 27 M CB 0.118 32.724 32.600 0.011 0.000 1.331 27 M HN 0.740 nan 8.290 nan 0.000 0.431 28 K N -1.791 118.615 120.400 0.011 0.000 2.562 28 K HA 0.600 4.920 4.320 0.000 0.000 0.267 28 K C -0.795 175.805 176.600 0.001 0.000 0.938 28 K CA -0.650 55.640 56.287 0.004 0.000 0.840 28 K CB 0.912 33.414 32.500 0.004 0.000 1.390 28 K HN 0.057 nan 8.250 nan 0.000 0.428 29 G N 2.197 110.991 108.800 -0.010 0.000 4.106 29 G HA2 0.294 4.254 3.960 0.000 0.000 0.344 29 G HA3 0.294 4.254 3.960 0.000 0.000 0.344 29 G C -0.415 174.465 174.900 -0.033 0.000 1.477 29 G CA -0.407 44.678 45.100 -0.025 0.000 1.068 29 G HN 0.820 nan 8.290 nan 0.000 0.488 30 N N -0.223 118.462 118.700 -0.025 0.000 2.939 30 N HA 0.019 4.759 4.740 0.000 0.000 0.185 30 N C -0.023 175.482 175.510 -0.009 0.000 1.249 30 N CA -0.082 52.953 53.050 -0.024 0.000 2.154 30 N CB -0.295 38.184 38.487 -0.014 0.000 1.223 30 N HN 0.418 nan 8.380 nan 0.000 0.707 31 A N 1.391 124.207 122.820 -0.007 0.000 2.401 31 A HA 0.519 4.839 4.320 0.000 0.000 0.259 31 A C 0.330 177.901 177.584 -0.021 0.000 1.103 31 A CA -0.314 51.730 52.037 0.010 0.000 0.789 31 A CB 0.245 19.262 19.000 0.028 0.000 1.035 31 A HN 0.334 nan 8.150 nan 0.000 0.491 32 R N 2.380 122.873 120.500 -0.012 0.000 2.419 32 R HA 0.154 4.494 4.340 0.000 0.000 0.305 32 R C 0.363 176.538 176.300 -0.207 0.000 1.242 32 R CA -0.097 55.962 56.100 -0.068 0.000 1.105 32 R CB 0.507 30.790 30.300 -0.027 0.000 1.116 32 R HN 0.731 nan 8.270 nan 0.000 0.523 33 K N 0.632 120.853 120.400 -0.299 0.000 2.296 33 K HA 0.033 4.354 4.320 0.000 0.000 0.200 33 K C 0.329 176.428 176.600 -0.836 0.000 1.048 33 K CA 0.624 56.520 56.287 -0.651 0.000 0.966 33 K CB 0.524 32.772 32.500 -0.420 0.000 0.754 33 K HN 0.175 nan 8.250 nan 0.000 0.466 34 V N 1.750 121.415 119.914 -0.415 0.000 2.555 34 V HA 0.375 4.495 4.120 0.000 0.000 0.302 34 V C -0.384 175.620 176.094 -0.150 0.000 1.038 34 V CA -0.856 61.285 62.300 -0.265 0.000 0.887 34 V CB 1.718 33.460 31.823 -0.134 0.000 0.991 34 V HN 0.170 nan 8.190 nan 0.000 0.434 35 R N 3.049 123.516 120.500 -0.056 0.000 2.764 35 R HA 0.660 5.000 4.340 0.000 0.000 0.270 35 R C -1.104 175.282 176.300 0.144 0.000 1.014 35 R CA -1.142 54.975 56.100 0.029 0.000 0.904 35 R CB 2.687 32.976 30.300 -0.018 0.000 1.236 35 R HN 0.598 nan 8.270 nan 0.000 0.466 36 R N 0.660 121.253 120.500 0.155 0.000 2.596 36 R HA 0.634 4.974 4.340 0.000 0.000 0.267 36 R C -0.224 176.216 176.300 0.234 0.000 1.026 36 R CA -0.622 55.584 56.100 0.177 0.000 1.087 36 R CB 0.802 31.176 30.300 0.123 0.000 1.132 36 R HN 0.312 nan 8.270 nan 0.000 0.531 37 L N -0.138 121.215 121.223 0.216 0.000 2.251 37 L HA 0.351 4.691 4.340 0.000 0.000 0.244 37 L C -0.223 176.781 176.870 0.224 0.000 1.095 37 L CA -1.139 53.822 54.840 0.201 0.000 0.910 37 L CB 0.956 43.119 42.059 0.173 0.000 1.516 37 L HN 0.685 nan 8.230 nan 0.000 0.429 38 Y N 3.462 123.771 120.300 0.015 0.000 2.982 38 Y HA -0.375 4.175 4.550 0.000 0.000 0.192 38 Y C 0.573 176.480 175.900 0.012 0.000 1.397 38 Y CA 0.350 58.446 58.100 -0.006 0.000 0.844 38 Y CB -0.619 37.829 38.460 -0.020 0.000 1.290 38 Y HN 0.908 nan 8.280 nan 0.000 0.408 39 N N -0.504 118.312 118.700 0.193 0.000 2.895 39 N HA -0.247 4.493 4.740 0.000 0.000 0.237 39 N C 0.856 176.393 175.510 0.046 0.000 0.934 39 N CA 2.007 55.099 53.050 0.070 0.000 0.984 39 N CB -1.477 36.995 38.487 -0.026 0.000 1.089 39 N HN 1.370 nan 8.380 nan 0.000 0.604 40 G N -0.068 108.777 108.800 0.076 0.000 2.175 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.182 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.182 40 G C 0.636 175.567 174.900 0.051 0.000 1.003 40 G CA 0.812 45.953 45.100 0.068 0.000 0.666 40 G HN 0.677 nan 8.290 nan 0.000 0.506 41 K N -0.149 120.269 120.400 0.030 0.000 2.400 41 K HA 0.469 4.789 4.320 0.000 0.000 0.194 41 K C 0.753 177.404 176.600 0.084 0.000 1.033 41 K CA 0.907 57.203 56.287 0.015 0.000 1.021 41 K CB 0.583 33.031 32.500 -0.088 0.000 0.808 41 K HN 1.002 nan 8.250 nan 0.000 0.505 42 V N 0.372 120.373 119.914 0.145 0.000 2.482 42 V HA 0.500 4.620 4.120 0.000 0.000 0.295 42 V C -1.016 175.188 176.094 0.184 0.000 1.026 42 V CA -1.416 60.990 62.300 0.176 0.000 0.856 42 V CB 1.047 33.011 31.823 0.235 0.000 1.001 42 V HN 0.088 nan 8.190 nan 0.000 0.424 43 L N 3.039 124.354 121.223 0.153 0.000 2.334 43 L HA 1.111 5.452 4.340 0.000 0.000 0.275 43 L C 0.275 177.238 176.870 0.156 0.000 1.036 43 L CA -1.073 53.857 54.840 0.150 0.000 0.807 43 L CB 0.853 42.971 42.059 0.098 0.000 1.231 43 L HN 1.031 nan 8.230 nan 0.000 0.438 44 A N 0.164 123.097 122.820 0.189 0.000 2.556 44 A HA 0.988 5.308 4.320 0.000 0.000 0.294 44 A C -0.420 177.229 177.584 0.108 0.000 1.091 44 A CA -0.072 52.076 52.037 0.185 0.000 0.704 44 A CB 1.727 20.931 19.000 0.339 0.000 1.300 44 A HN 1.122 nan 8.150 nan 0.000 0.406 45 G N 0.018 108.846 108.800 0.047 0.000 2.719 45 G HA2 0.697 4.657 3.960 0.000 0.000 0.298 45 G HA3 0.697 4.657 3.960 0.000 0.000 0.298 45 G C -1.063 173.795 174.900 -0.070 0.000 1.433 45 G CA -0.487 44.521 45.100 -0.153 0.000 1.034 45 G HN 1.218 nan 8.290 nan 0.000 0.517 46 F N 0.847 120.744 119.950 -0.088 0.000 2.520 46 F HA 0.902 5.429 4.527 0.000 0.000 0.322 46 F C 0.176 175.952 175.800 -0.040 0.000 1.103 46 F CA -1.631 56.332 58.000 -0.063 0.000 0.926 46 F CB 1.665 40.622 39.000 -0.072 0.000 1.154 46 F HN 0.674 nan 8.300 nan 0.000 0.453 47 A N 1.659 124.556 122.820 0.128 0.000 2.373 47 A HA 1.027 5.347 4.320 0.000 0.000 0.291 47 A C 0.532 178.178 177.584 0.103 0.000 1.171 47 A CA -0.410 51.669 52.037 0.070 0.000 0.922 47 A CB 0.574 19.580 19.000 0.011 0.000 1.400 47 A HN 2.232 nan 8.150 nan 0.000 0.474 48 G N -1.337 107.494 108.800 0.051 0.000 2.601 48 G HA2 0.394 4.355 3.960 0.000 0.000 0.224 48 G HA3 0.394 4.355 3.960 0.000 0.000 0.224 48 G C 0.390 175.314 174.900 0.041 0.000 1.171 48 G CA 0.098 45.219 45.100 0.036 0.000 1.009 48 G HN 2.070 nan 8.290 nan 0.000 0.589 49 G N -0.225 108.609 108.800 0.056 0.000 2.370 49 G HA2 0.627 4.587 3.960 0.000 0.000 0.317 49 G HA3 0.627 4.587 3.960 0.000 0.000 0.317 49 G C 1.242 176.204 174.900 0.103 0.000 1.162 49 G CA 1.201 46.331 45.100 0.050 0.000 0.922 49 G HN 1.920 nan 8.290 nan 0.000 0.454 50 T N 1.134 115.754 114.554 0.109 0.000 2.668 50 T HA -0.374 3.976 4.350 0.000 0.000 0.265 50 T C 2.509 177.273 174.700 0.107 0.000 1.041 50 T CA 2.351 64.540 62.100 0.148 0.000 1.160 50 T CB -0.538 68.353 68.868 0.038 0.000 0.857 50 T HN 0.875 nan 8.240 nan 0.000 0.455 51 A N 2.750 125.595 122.820 0.042 0.000 1.837 51 A HA -0.182 4.138 4.320 0.000 0.000 0.216 51 A C 2.151 179.780 177.584 0.076 0.000 1.210 51 A CA 2.263 54.316 52.037 0.026 0.000 0.632 51 A CB -1.258 17.752 19.000 0.016 0.000 0.843 51 A HN 0.594 nan 8.150 nan 0.000 0.448 52 D N -0.371 120.078 120.400 0.082 0.000 2.269 52 D HA 0.164 4.804 4.640 0.000 0.000 0.208 52 D C 2.051 178.419 176.300 0.114 0.000 0.963 52 D CA 1.087 55.144 54.000 0.095 0.000 0.864 52 D CB -0.265 40.581 40.800 0.077 0.000 0.936 52 D HN 0.456 nan 8.370 nan 0.000 0.505 53 A N 0.309 123.220 122.820 0.151 0.000 1.865 53 A HA -0.208 4.112 4.320 0.000 0.000 0.217 53 A C 1.859 179.380 177.584 -0.104 0.000 1.191 53 A CA 1.182 53.312 52.037 0.156 0.000 0.623 53 A CB -0.950 18.281 19.000 0.386 0.000 0.826 53 A HN 0.149 nan 8.150 nan 0.000 0.444 54 F N 0.164 119.958 119.950 -0.260 0.000 2.060 54 F HA -0.111 4.416 4.527 0.000 0.000 0.295 54 F C 3.027 178.779 175.800 -0.079 0.000 1.120 54 F CA 1.772 59.587 58.000 -0.308 0.000 1.205 54 F CB -1.205 37.702 39.000 -0.156 0.000 0.986 54 F HN 0.332 nan 8.300 nan 0.000 0.470 55 T N 0.215 114.875 114.554 0.178 0.000 2.680 55 T HA -0.283 4.067 4.350 0.000 0.000 0.268 55 T C 2.192 176.952 174.700 0.100 0.000 1.033 55 T CA 1.869 64.042 62.100 0.121 0.000 1.152 55 T CB -0.666 68.263 68.868 0.102 0.000 0.859 55 T HN 0.271 nan 8.240 nan 0.000 0.452 56 L N -0.795 120.492 121.223 0.106 0.000 1.961 56 L HA 0.065 4.405 4.340 0.000 0.000 0.210 56 L C 2.370 179.302 176.870 0.104 0.000 1.072 56 L CA 2.282 57.204 54.840 0.136 0.000 0.749 56 L CB -0.692 41.444 42.059 0.128 0.000 0.889 56 L HN 0.435 nan 8.230 nan 0.000 0.432 57 F N 1.207 121.071 119.950 -0.145 0.000 2.032 57 F HA -0.366 4.161 4.527 0.000 0.000 0.297 57 F C 2.390 178.157 175.800 -0.054 0.000 1.125 57 F CA 2.369 60.267 58.000 -0.170 0.000 1.202 57 F CB -0.495 38.141 39.000 -0.607 0.000 0.958 57 F HN 0.167 nan 8.300 nan 0.000 0.491 58 E N -0.012 120.123 120.200 -0.108 0.000 2.147 58 E HA -0.277 4.073 4.350 0.000 0.000 0.199 58 E C 2.043 178.528 176.600 -0.192 0.000 1.005 58 E CA 1.525 57.818 56.400 -0.179 0.000 0.810 58 E CB -0.499 29.246 29.700 0.074 0.000 0.736 58 E HN 0.435 nan 8.360 nan 0.000 0.460 59 L N 0.126 121.296 121.223 -0.088 0.000 2.131 59 L HA -0.057 4.283 4.340 0.000 0.000 0.206 59 L C 2.000 178.828 176.870 -0.071 0.000 1.087 59 L CA 1.324 56.125 54.840 -0.066 0.000 0.767 59 L CB -0.465 41.589 42.059 -0.008 0.000 0.917 59 L HN 0.048 nan 8.230 nan 0.000 0.441 60 F N 0.493 120.326 119.950 -0.195 0.000 2.293 60 F HA -0.167 4.360 4.527 0.000 0.000 0.300 60 F C 2.410 178.054 175.800 -0.259 0.000 1.086 60 F CA 1.790 59.680 58.000 -0.183 0.000 1.375 60 F CB -0.153 38.766 39.000 -0.136 0.000 1.045 60 F HN 0.358 nan 8.300 nan 0.000 0.516 61 E N 0.275 120.255 120.200 -0.366 0.000 2.072 61 E HA -0.205 4.145 4.350 0.000 0.000 0.191 61 E C 2.325 178.691 176.600 -0.390 0.000 0.985 61 E CA 0.870 57.003 56.400 -0.445 0.000 0.801 61 E CB -0.189 29.233 29.700 -0.463 0.000 0.750 61 E HN 0.387 nan 8.360 nan 0.000 0.452 62 R N 0.122 120.446 120.500 -0.293 0.000 2.211 62 R HA -0.151 4.189 4.340 0.000 0.000 0.240 62 R C 2.077 178.220 176.300 -0.262 0.000 1.144 62 R CA 1.356 57.318 56.100 -0.229 0.000 0.992 62 R CB -0.015 30.187 30.300 -0.163 0.000 0.869 62 R HN 0.002 nan 8.270 nan 0.000 0.462 63 K N 0.214 120.392 120.400 -0.370 0.000 2.168 63 K HA 0.094 4.414 4.320 0.000 0.000 0.201 63 K C 1.863 178.167 176.600 -0.493 0.000 1.049 63 K CA 0.349 56.378 56.287 -0.431 0.000 0.974 63 K CB 0.039 32.222 32.500 -0.529 0.000 0.792 63 K HN -0.010 nan 8.250 nan 0.000 0.463 64 L N 1.315 122.146 121.223 -0.652 0.000 2.051 64 L HA -0.288 4.052 4.340 0.000 0.000 0.214 64 L C 2.000 178.505 176.870 -0.608 0.000 1.076 64 L CA 1.349 55.802 54.840 -0.645 0.000 0.758 64 L CB -0.361 41.295 42.059 -0.672 0.000 0.890 64 L HN 0.280 nan 8.230 nan 0.000 0.433 65 E N -0.578 119.317 120.200 -0.509 0.000 2.150 65 E HA -0.194 4.156 4.350 0.000 0.000 0.193 65 E C 2.151 178.604 176.600 -0.245 0.000 0.985 65 E CA 1.242 57.392 56.400 -0.418 0.000 0.814 65 E CB -0.134 29.400 29.700 -0.278 0.000 0.752 65 E HN 0.594 nan 8.360 nan 0.000 0.466 66 M N -0.226 119.296 119.600 -0.131 0.000 2.447 66 M HA -0.045 4.435 4.480 0.000 0.000 0.264 66 M C 0.308 176.644 176.300 0.061 0.000 1.095 66 M CA 0.759 56.070 55.300 0.018 0.000 1.125 66 M CB 0.132 32.810 32.600 0.131 0.000 1.389 66 M HN -0.004 nan 8.290 nan 0.000 0.459 67 H N 0.008 118.929 119.070 -0.249 0.000 2.505 67 H HA 0.287 4.843 4.556 0.000 0.000 0.260 67 H C -0.263 174.810 175.328 -0.424 0.000 1.232 67 H CA -0.386 55.524 56.048 -0.230 0.000 0.991 67 H CB -0.364 29.306 29.762 -0.153 0.000 1.729 67 H HN 0.194 nan 8.280 nan 0.000 0.561 68 Q N 0.077 119.713 119.800 -0.273 0.000 2.375 68 Q HA -0.281 4.059 4.340 0.000 0.000 0.242 68 Q C 1.344 177.198 176.000 -0.243 0.000 0.956 68 Q CA 1.177 56.810 55.803 -0.284 0.000 1.163 68 Q CB -1.533 26.981 28.738 -0.373 0.000 1.680 68 Q HN 0.871 nan 8.270 nan 0.000 0.547 69 G N -0.473 108.139 108.800 -0.314 0.000 2.147 69 G HA2 -0.303 3.658 3.960 0.000 0.000 0.244 69 G HA3 -0.303 3.658 3.960 0.000 0.000 0.244 69 G C -0.349 174.570 174.900 0.032 0.000 1.005 69 G CA 0.108 45.160 45.100 -0.080 0.000 0.713 69 G HN 0.537 nan 8.290 nan 0.000 0.515 70 H N 0.909 120.029 119.070 0.084 0.000 3.224 70 H HA 0.171 4.727 4.556 0.000 0.000 0.265 70 H C 1.821 177.189 175.328 0.066 0.000 1.461 70 H CA -0.136 55.962 56.048 0.084 0.000 1.509 70 H CB 0.373 30.184 29.762 0.082 0.000 1.686 70 H HN 0.224 nan 8.280 nan 0.000 0.514 71 L N 2.849 124.189 121.223 0.194 0.000 2.113 71 L HA -0.278 4.062 4.340 0.000 0.000 0.221 71 L C 1.775 178.768 176.870 0.204 0.000 1.084 71 L CA 1.742 56.705 54.840 0.205 0.000 0.787 71 L CB -0.449 41.734 42.059 0.205 0.000 0.893 71 L HN 0.449 nan 8.230 nan 0.000 0.440 72 L N 0.094 121.417 121.223 0.165 0.000 1.988 72 L HA -0.245 4.095 4.340 0.000 0.000 0.207 72 L C 2.648 179.595 176.870 0.129 0.000 1.071 72 L CA 2.272 57.193 54.840 0.134 0.000 0.744 72 L CB -0.923 41.195 42.059 0.097 0.000 0.893 72 L HN 0.396 nan 8.230 nan 0.000 0.433 73 K N -0.326 120.159 120.400 0.141 0.000 1.977 73 K HA -0.211 4.109 4.320 0.000 0.000 0.218 73 K C 2.012 178.623 176.600 0.018 0.000 1.051 73 K CA 2.432 58.799 56.287 0.134 0.000 0.953 73 K CB -0.108 32.541 32.500 0.249 0.000 0.727 73 K HN 0.294 nan 8.250 nan 0.000 0.445 74 S N 0.747 116.389 115.700 -0.097 0.000 2.393 74 S HA -0.310 4.160 4.470 0.000 0.000 0.234 74 S C 2.061 176.552 174.600 -0.182 0.000 1.064 74 S CA 1.685 59.646 58.200 -0.398 0.000 1.088 74 S CB -0.673 62.223 63.200 -0.507 0.000 0.939 74 S HN 0.589 nan 8.310 nan 0.000 0.448 75 A N 1.497 124.393 122.820 0.127 0.000 1.841 75 A HA -0.044 4.276 4.320 0.000 0.000 0.214 75 A C 2.453 180.135 177.584 0.163 0.000 1.195 75 A CA 1.811 54.040 52.037 0.320 0.000 0.611 75 A CB -1.179 18.028 19.000 0.345 0.000 0.835 75 A HN 0.447 nan 8.150 nan 0.000 0.443 76 V N -0.447 119.533 119.914 0.111 0.000 2.453 76 V HA -0.275 3.845 4.120 0.000 0.000 0.252 76 V C 2.300 178.444 176.094 0.083 0.000 1.068 76 V CA 2.188 64.544 62.300 0.093 0.000 1.070 76 V CB -1.066 30.805 31.823 0.079 0.000 0.664 76 V HN 0.465 nan 8.190 nan 0.000 0.461 77 E N 0.406 120.627 120.200 0.034 0.000 2.015 77 E HA -0.182 4.168 4.350 0.000 0.000 0.191 77 E C 2.186 178.795 176.600 0.015 0.000 0.991 77 E CA 1.525 57.927 56.400 0.003 0.000 0.802 77 E CB -0.540 29.083 29.700 -0.128 0.000 0.759 77 E HN 0.565 nan 8.360 nan 0.000 0.447 78 L N 0.911 122.143 121.223 0.015 0.000 2.137 78 L HA -0.231 4.109 4.340 0.000 0.000 0.213 78 L C 2.129 179.134 176.870 0.226 0.000 1.085 78 L CA 2.274 57.161 54.840 0.077 0.000 0.760 78 L CB -0.349 41.842 42.059 0.221 0.000 0.893 78 L HN 0.079 nan 8.230 nan 0.000 0.434 79 A N -1.151 121.841 122.820 0.287 0.000 1.930 79 A HA -0.096 4.225 4.320 0.000 0.000 0.215 79 A C 2.130 179.894 177.584 0.301 0.000 1.176 79 A CA 1.073 53.352 52.037 0.403 0.000 0.632 79 A CB -0.405 18.730 19.000 0.224 0.000 0.819 79 A HN 0.341 nan 8.150 nan 0.000 0.445 80 K N 0.622 121.113 120.400 0.152 0.000 2.360 80 K HA -0.123 4.197 4.320 0.000 0.000 0.201 80 K C 0.263 176.895 176.600 0.054 0.000 1.046 80 K CA 1.050 57.395 56.287 0.096 0.000 0.940 80 K CB -0.384 32.151 32.500 0.059 0.000 0.748 80 K HN 0.406 nan 8.250 nan 0.000 0.465 81 D N -1.224 119.168 120.400 -0.014 0.000 2.336 81 D HA -0.055 4.586 4.640 0.000 0.000 0.229 81 D C 1.178 177.331 176.300 -0.245 0.000 1.061 81 D CA 0.268 54.158 54.000 -0.183 0.000 0.875 81 D CB 0.080 40.666 40.800 -0.356 0.000 0.904 81 D HN 0.245 nan 8.370 nan 0.000 0.525 82 W N 0.194 121.498 121.300 0.006 0.000 3.178 82 W HA 0.144 4.804 4.660 0.000 0.000 0.241 82 W C 0.482 177.004 176.519 0.005 0.000 1.122 82 W CA -0.187 57.161 57.345 0.005 0.000 1.595 82 W CB 0.129 29.593 29.460 0.005 0.000 0.918 82 W HN -0.137 nan 8.180 nan 0.000 0.700 83 R N 1.369 122.015 120.500 0.243 0.000 4.556 83 R HA 0.190 4.531 4.340 0.000 0.000 0.197 83 R C 0.254 176.606 176.300 0.088 0.000 1.791 83 R CA 0.462 56.645 56.100 0.137 0.000 1.526 83 R CB -0.145 30.221 30.300 0.109 0.000 1.410 83 R HN -0.155 nan 8.270 nan 0.000 0.826 84 T N -1.092 113.508 114.554 0.075 0.000 2.061 84 T HA 0.201 4.551 4.350 0.000 0.000 0.190 84 T C -0.068 174.653 174.700 0.035 0.000 0.781 84 T CA -0.415 61.709 62.100 0.039 0.000 1.192 84 T CB 0.452 69.328 68.868 0.014 0.000 2.891 84 T HN 0.162 nan 8.240 nan 0.000 0.450 85 D N -0.355 120.058 120.400 0.022 0.000 2.615 85 D HA 0.286 4.926 4.640 0.000 0.000 0.274 85 D C -0.561 175.747 176.300 0.013 0.000 1.512 85 D CA -0.199 53.812 54.000 0.020 0.000 0.803 85 D CB 0.691 41.499 40.800 0.013 0.000 1.182 85 D HN 0.070 nan 8.370 nan 0.000 0.473 86 R N 1.000 121.505 120.500 0.009 0.000 2.855 86 R HA 0.586 4.926 4.340 0.000 0.000 0.261 86 R C -0.619 175.679 176.300 -0.005 0.000 1.826 86 R CA -0.470 55.629 56.100 -0.002 0.000 1.435 86 R CB 1.240 31.529 30.300 -0.018 0.000 1.383 86 R HN 0.033 nan 8.270 nan 0.000 0.583 87 A N 2.299 125.136 122.820 0.028 0.000 2.587 87 A HA 0.004 4.324 4.320 0.000 0.000 0.233 87 A C 1.209 178.799 177.584 0.009 0.000 1.049 87 A CA 0.094 52.169 52.037 0.063 0.000 0.754 87 A CB 0.239 19.302 19.000 0.105 0.000 0.977 87 A HN 0.780 nan 8.150 nan 0.000 0.509 88 L N 0.602 121.797 121.223 -0.046 0.000 2.044 88 L HA -0.007 4.333 4.340 0.000 0.000 0.205 88 L C 2.343 179.226 176.870 0.022 0.000 1.075 88 L CA 2.004 56.768 54.840 -0.126 0.000 0.747 88 L CB -0.222 41.581 42.059 -0.426 0.000 0.903 88 L HN 1.034 nan 8.230 nan 0.000 0.435 89 R N -1.187 119.407 120.500 0.156 0.000 5.383 89 R HA -0.009 4.331 4.340 0.000 0.000 0.041 89 R C -1.304 175.117 176.300 0.202 0.000 0.786 89 R CA 0.146 56.334 56.100 0.147 0.000 1.796 89 R CB 0.530 30.900 30.300 0.117 0.000 1.039 89 R HN 0.045 nan 8.270 nan 0.000 0.437 90 K N 1.436 121.988 120.400 0.254 0.000 2.939 90 K HA 0.048 4.368 4.320 0.000 0.000 0.388 90 K C -2.206 174.469 176.600 0.125 0.000 1.348 90 K CA -0.374 56.013 56.287 0.166 0.000 1.088 90 K CB -0.689 31.856 32.500 0.075 0.000 1.345 90 K HN 0.134 nan 8.250 nan 0.000 0.442 91 L N 3.476 124.762 121.223 0.105 0.000 2.283 91 L HA 0.292 4.632 4.340 0.000 0.000 0.281 91 L C 0.564 177.444 176.870 0.017 0.000 1.033 91 L CA -0.027 54.865 54.840 0.086 0.000 0.848 91 L CB 1.248 43.399 42.059 0.154 0.000 1.226 91 L HN 0.483 nan 8.230 nan 0.000 0.429 92 E N 3.807 124.017 120.200 0.017 0.000 2.214 92 E HA 0.350 4.700 4.350 0.000 0.000 0.291 92 E C -0.032 176.572 176.600 0.006 0.000 1.137 92 E CA 0.025 56.423 56.400 -0.004 0.000 1.175 92 E CB -0.002 29.696 29.700 -0.003 0.000 1.071 92 E HN 0.554 nan 8.360 nan 0.000 0.467 93 A N 1.769 124.589 122.820 -0.001 0.000 2.581 93 A HA 0.618 4.938 4.320 0.000 0.000 0.294 93 A C -0.885 176.701 177.584 0.003 0.000 1.035 93 A CA -0.777 51.274 52.037 0.023 0.000 0.684 93 A CB 1.093 20.136 19.000 0.072 0.000 1.282 93 A HN 0.265 nan 8.150 nan 0.000 0.417 94 M N 1.098 120.709 119.600 0.018 0.000 2.658 94 M HA 0.786 5.266 4.480 0.000 0.000 0.295 94 M C -0.900 175.427 176.300 0.044 0.000 1.248 94 M CA -0.770 54.527 55.300 -0.005 0.000 0.843 94 M CB 2.461 35.039 32.600 -0.036 0.000 1.749 94 M HN 0.942 nan 8.290 nan 0.000 0.464 95 L N -0.569 120.661 121.223 0.012 0.000 2.465 95 L HA 0.764 5.104 4.340 0.000 0.000 0.257 95 L C -1.723 175.120 176.870 -0.045 0.000 0.988 95 L CA -0.908 53.959 54.840 0.045 0.000 0.827 95 L CB 2.100 44.231 42.059 0.119 0.000 1.397 95 L HN 0.671 nan 8.230 nan 0.000 0.410 96 I N 3.340 123.892 120.570 -0.031 0.000 2.362 96 I HA 0.502 4.672 4.170 0.000 0.000 0.289 96 I C -0.010 176.071 176.117 -0.060 0.000 0.994 96 I CA -0.983 60.281 61.300 -0.060 0.000 1.158 96 I CB 1.980 39.956 38.000 -0.041 0.000 1.315 96 I HN 0.594 nan 8.210 nan 0.000 0.451 97 V N 3.898 123.744 119.914 -0.114 0.000 2.732 97 V HA 1.009 5.129 4.120 0.000 0.000 0.310 97 V C -0.281 175.822 176.094 0.014 0.000 1.053 97 V CA -0.268 61.987 62.300 -0.074 0.000 0.957 97 V CB 1.631 33.305 31.823 -0.248 0.000 1.018 97 V HN 0.850 nan 8.190 nan 0.000 0.452 98 A N 3.376 126.242 122.820 0.076 0.000 2.555 98 A HA 0.802 5.122 4.320 0.000 0.000 0.297 98 A C -1.318 176.326 177.584 0.100 0.000 1.060 98 A CA -0.134 51.949 52.037 0.075 0.000 0.710 98 A CB 1.698 20.726 19.000 0.047 0.000 1.282 98 A HN 1.406 nan 8.150 nan 0.000 0.399 99 D N 0.490 120.946 120.400 0.093 0.000 2.652 99 D HA 0.429 5.069 4.640 0.000 0.000 0.285 99 D C 0.313 176.654 176.300 0.067 0.000 1.173 99 D CA -0.515 53.541 54.000 0.092 0.000 0.981 99 D CB 0.271 41.142 40.800 0.119 0.000 1.440 99 D HN 0.233 nan 8.370 nan 0.000 0.485 100 E N -0.808 119.427 120.200 0.059 0.000 2.339 100 E HA -0.200 4.150 4.350 0.000 0.000 0.201 100 E C 1.308 177.932 176.600 0.041 0.000 1.015 100 E CA 2.144 58.570 56.400 0.043 0.000 0.841 100 E CB -0.055 29.666 29.700 0.036 0.000 0.754 100 E HN 0.581 nan 8.360 nan 0.000 0.508 101 K N -1.518 118.912 120.400 0.050 0.000 2.431 101 K HA 0.205 4.525 4.320 0.000 0.000 0.213 101 K C 0.603 177.229 176.600 0.042 0.000 1.258 101 K CA -0.127 56.185 56.287 0.042 0.000 0.845 101 K CB 0.365 32.891 32.500 0.043 0.000 1.498 101 K HN -0.195 nan 8.250 nan 0.000 0.451 102 E N 0.948 121.180 120.200 0.054 0.000 2.285 102 E HA 0.516 4.866 4.350 0.000 0.000 0.254 102 E C -0.914 175.718 176.600 0.053 0.000 1.011 102 E CA -0.850 55.580 56.400 0.049 0.000 0.873 102 E CB 1.995 31.727 29.700 0.054 0.000 1.229 102 E HN 0.218 nan 8.360 nan 0.000 0.422 103 S N -0.291 115.434 115.700 0.041 0.000 2.556 103 S HA 0.576 5.046 4.470 0.000 0.000 0.280 103 S C -1.467 173.142 174.600 0.014 0.000 1.141 103 S CA -0.722 57.497 58.200 0.032 0.000 0.883 103 S CB 1.002 64.215 63.200 0.022 0.000 1.103 103 S HN 0.360 nan 8.310 nan 0.000 0.453 104 L N 0.461 121.681 121.223 -0.005 0.000 2.892 104 L HA 0.725 5.065 4.340 0.000 0.000 0.269 104 L C -0.982 175.851 176.870 -0.061 0.000 1.058 104 L CA -0.825 54.000 54.840 -0.024 0.000 0.923 104 L CB 0.739 42.792 42.059 -0.010 0.000 1.518 104 L HN 0.764 nan 8.230 nan 0.000 0.402 105 I N 1.264 121.798 120.570 -0.061 0.000 2.498 105 I HA 0.702 4.872 4.170 0.000 0.000 0.301 105 I C -1.225 174.835 176.117 -0.095 0.000 0.984 105 I CA -0.689 60.564 61.300 -0.079 0.000 1.204 105 I CB 1.323 39.286 38.000 -0.061 0.000 1.362 105 I HN 0.572 nan 8.210 nan 0.000 0.471 106 I N 5.961 126.459 120.570 -0.120 0.000 2.466 106 I HA 0.274 4.444 4.170 0.000 0.000 0.289 106 I C -0.027 176.013 176.117 -0.129 0.000 1.026 106 I CA -0.577 60.650 61.300 -0.122 0.000 1.078 106 I CB 2.119 40.023 38.000 -0.159 0.000 1.249 106 I HN 0.557 nan 8.210 nan 0.000 0.429 107 T N 1.162 115.612 114.554 -0.174 0.000 2.909 107 T HA 0.321 4.671 4.350 0.000 0.000 0.286 107 T C 1.291 175.758 174.700 -0.387 0.000 1.002 107 T CA -0.325 61.642 62.100 -0.222 0.000 1.074 107 T CB 1.791 70.529 68.868 -0.217 0.000 0.984 107 T HN 0.756 nan 8.240 nan 0.000 0.495 108 G N 1.208 109.819 108.800 -0.314 0.000 2.527 108 G HA2 -0.043 3.918 3.960 0.000 0.000 0.219 108 G HA3 -0.043 3.918 3.960 0.000 0.000 0.219 108 G C 1.168 175.574 174.900 -0.823 0.000 1.117 108 G CA 0.819 45.697 45.100 -0.370 0.000 0.759 108 G HN 0.995 nan 8.290 nan 0.000 0.556 109 I N -2.538 117.537 120.570 -0.825 0.000 3.891 109 I HA 0.493 4.663 4.170 0.000 0.000 0.331 109 I C 0.812 176.212 176.117 -1.196 0.000 1.406 109 I CA -0.084 60.640 61.300 -0.959 0.000 1.139 109 I CB -0.389 37.363 38.000 -0.413 0.000 1.056 109 I HN 0.086 nan 8.210 nan 0.000 0.399 110 G N 3.445 111.354 108.800 -1.485 0.000 3.445 110 G HA2 -0.026 3.934 3.960 0.000 0.000 0.634 110 G HA3 -0.026 3.934 3.960 0.000 0.000 0.634 110 G C -0.964 173.813 174.900 -0.205 0.000 0.909 110 G CA 0.003 44.706 45.100 -0.661 0.000 0.740 110 G HN 1.107 nan 8.290 nan 0.000 0.441 111 D N -1.544 118.791 120.400 -0.108 0.000 2.289 111 D HA 0.351 4.991 4.640 0.000 0.000 0.128 111 D C -0.134 176.140 176.300 -0.042 0.000 0.893 111 D CA -0.001 53.972 54.000 -0.046 0.000 1.186 111 D CB -0.365 40.393 40.800 -0.069 0.000 4.254 111 D HN 1.707 nan 8.370 nan 0.000 0.630 112 V N -0.534 119.380 119.914 -0.000 0.000 2.904 112 V HA 0.930 5.050 4.120 0.000 0.000 0.305 112 V C -0.329 175.757 176.094 -0.013 0.000 1.067 112 V CA -0.397 61.900 62.300 -0.005 0.000 1.044 112 V CB 1.704 33.545 31.823 0.031 0.000 1.050 112 V HN 0.639 nan 8.190 nan 0.000 0.475 113 V N 3.922 123.823 119.914 -0.020 0.000 2.711 113 V HA 0.418 4.538 4.120 0.000 0.000 0.304 113 V C -0.263 175.822 176.094 -0.014 0.000 1.097 113 V CA -0.528 61.761 62.300 -0.019 0.000 0.906 113 V CB 1.607 33.412 31.823 -0.031 0.000 1.015 113 V HN 1.094 nan 8.190 nan 0.000 0.427 114 Q N 3.957 123.754 119.800 -0.006 0.000 2.249 114 Q HA 0.469 4.809 4.340 0.000 0.000 0.226 114 Q C -2.245 173.751 176.000 -0.007 0.000 0.983 114 Q CA -1.534 54.268 55.803 -0.002 0.000 0.930 114 Q CB 1.058 29.800 28.738 0.005 0.000 1.193 114 Q HN 0.480 nan 8.270 nan 0.000 0.508 115 P HA 0.001 nan 4.420 nan 0.000 0.302 115 P C -0.352 176.945 177.300 -0.006 0.000 1.301 115 P CA -0.256 62.839 63.100 -0.008 0.000 0.745 115 P CB 0.535 32.231 31.700 -0.006 0.000 1.331 116 E N 0.159 120.355 120.200 -0.006 0.000 3.601 116 E HA 0.054 4.404 4.350 0.000 0.000 0.273 116 E C 1.458 178.057 176.600 -0.002 0.000 1.368 116 E CA -0.237 56.160 56.400 -0.004 0.000 1.286 116 E CB -0.168 29.529 29.700 -0.005 0.000 1.383 116 E HN 0.343 nan 8.360 nan 0.000 0.746 117 E N 0.890 121.089 120.200 -0.001 0.000 2.150 117 E HA -0.152 4.198 4.350 0.000 0.000 0.193 117 E C 0.389 176.989 176.600 0.000 0.000 0.985 117 E CA 0.972 57.372 56.400 0.000 0.000 0.814 117 E CB -0.392 29.308 29.700 0.000 0.000 0.752 117 E HN 0.433 nan 8.360 nan 0.000 0.466 118 D N 1.467 121.867 120.400 -0.001 0.000 3.057 118 D HA -0.008 4.632 4.640 0.000 0.000 0.246 118 D C -0.305 175.994 176.300 -0.002 0.000 1.238 118 D CA -0.304 53.695 54.000 -0.001 0.000 0.949 118 D CB -0.142 40.657 40.800 -0.002 0.000 1.086 118 D HN -0.301 nan 8.370 nan 0.000 0.487 119 Q N 0.745 120.545 119.800 -0.001 0.000 2.287 119 Q HA -0.176 4.164 4.340 0.000 0.000 0.333 119 Q C -0.340 175.658 176.000 -0.004 0.000 1.157 119 Q CA 1.027 56.830 55.803 -0.001 0.000 1.112 119 Q CB -0.728 28.012 28.738 0.003 0.000 1.268 119 Q HN 0.679 nan 8.270 nan 0.000 0.294 120 I N 2.479 123.045 120.570 -0.008 0.000 2.607 120 I HA 0.406 4.576 4.170 0.000 0.000 0.290 120 I C -0.491 175.617 176.117 -0.016 0.000 1.129 120 I CA -0.628 60.665 61.300 -0.012 0.000 1.042 120 I CB 1.683 39.676 38.000 -0.012 0.000 1.242 120 I HN 0.190 nan 8.210 nan 0.000 0.421 121 L N 5.597 126.808 121.223 -0.021 0.000 2.422 121 L HA 0.919 5.259 4.340 0.000 0.000 0.264 121 L C -0.686 176.165 176.870 -0.032 0.000 0.984 121 L CA -0.645 54.179 54.840 -0.026 0.000 0.819 121 L CB 2.216 44.259 42.059 -0.027 0.000 1.330 121 L HN 0.664 nan 8.230 nan 0.000 0.410 122 A N 3.449 126.247 122.820 -0.036 0.000 2.517 122 A HA 0.909 5.229 4.320 0.000 0.000 0.297 122 A C -1.125 176.430 177.584 -0.048 0.000 1.050 122 A CA -0.442 51.571 52.037 -0.040 0.000 0.694 122 A CB 1.851 20.828 19.000 -0.038 0.000 1.277 122 A HN 0.734 nan 8.150 nan 0.000 0.400 123 I N -1.131 119.411 120.570 -0.048 0.000 3.174 123 I HA 1.000 5.170 4.170 0.000 0.000 0.313 123 I C 0.308 176.397 176.117 -0.046 0.000 1.155 123 I CA -0.443 60.827 61.300 -0.050 0.000 0.977 123 I CB 2.166 40.141 38.000 -0.041 0.000 1.248 123 I HN 2.000 nan 8.210 nan 0.000 0.453 124 G N 2.078 110.851 108.800 -0.045 0.000 2.409 124 G HA2 -0.085 3.875 3.960 0.000 0.000 0.421 124 G HA3 -0.085 3.875 3.960 0.000 0.000 0.421 124 G C 0.116 174.988 174.900 -0.048 0.000 1.259 124 G CA -0.026 45.054 45.100 -0.032 0.000 1.011 124 G HN 1.485 nan 8.290 nan 0.000 0.497 125 S N -1.195 114.496 115.700 -0.016 0.000 2.535 125 S HA 0.442 4.912 4.470 0.000 0.000 0.214 125 S C 1.637 176.188 174.600 -0.082 0.000 0.980 125 S CA 1.252 59.444 58.200 -0.012 0.000 0.907 125 S CB 0.842 64.105 63.200 0.106 0.000 0.790 125 S HN 2.119 nan 8.310 nan 0.000 0.510 126 G N 0.134 108.891 108.800 -0.071 0.000 3.839 126 G HA2 0.492 4.453 3.960 0.000 0.000 0.286 126 G HA3 0.492 4.453 3.960 0.000 0.000 0.286 126 G C 0.874 175.694 174.900 -0.133 0.000 1.005 126 G CA 0.106 45.146 45.100 -0.100 0.000 0.824 126 G HN 0.464 nan 8.290 nan 0.000 0.489 127 G N 1.416 110.121 108.800 -0.159 0.000 2.402 127 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 127 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 127 G C 1.543 176.367 174.900 -0.126 0.000 1.162 127 G CA 0.701 45.739 45.100 -0.104 0.000 0.777 127 G HN 0.358 nan 8.290 nan 0.000 0.539 128 N N -0.076 118.476 118.700 -0.246 0.000 2.364 128 N HA -0.068 4.673 4.740 0.000 0.000 0.183 128 N C 1.756 177.235 175.510 -0.052 0.000 1.022 128 N CA 0.808 53.748 53.050 -0.182 0.000 0.883 128 N CB -0.254 38.088 38.487 -0.242 0.000 0.965 128 N HN 0.589 nan 8.380 nan 0.000 0.438 129 Y N 1.064 121.368 120.300 0.008 0.000 2.138 129 Y HA -0.030 4.520 4.550 0.000 0.000 0.286 129 Y C 2.664 178.564 175.900 -0.000 0.000 1.115 129 Y CA 0.458 58.562 58.100 0.006 0.000 1.105 129 Y CB -0.388 38.081 38.460 0.013 0.000 1.004 129 Y HN -0.015 nan 8.280 nan 0.000 0.494 130 A N 0.595 123.509 122.820 0.157 0.000 1.927 130 A HA -0.280 4.040 4.320 0.000 0.000 0.220 130 A C 2.136 179.742 177.584 0.036 0.000 1.185 130 A CA 2.045 54.124 52.037 0.069 0.000 0.639 130 A CB -1.213 17.807 19.000 0.033 0.000 0.820 130 A HN 0.482 nan 8.150 nan 0.000 0.451 131 L N 0.249 121.484 121.223 0.020 0.000 1.944 131 L HA -0.199 4.141 4.340 0.000 0.000 0.218 131 L C 2.548 179.432 176.870 0.023 0.000 1.075 131 L CA 2.879 57.722 54.840 0.006 0.000 0.767 131 L CB -1.058 40.994 42.059 -0.012 0.000 0.890 131 L HN 0.351 nan 8.230 nan 0.000 0.434 132 S N 0.054 115.782 115.700 0.047 0.000 2.399 132 S HA -0.347 4.123 4.470 0.000 0.000 0.235 132 S C 1.891 176.512 174.600 0.035 0.000 1.063 132 S CA 1.567 59.797 58.200 0.051 0.000 1.070 132 S CB -1.073 62.182 63.200 0.090 0.000 0.904 132 S HN 0.764 nan 8.310 nan 0.000 0.456 133 A N 2.004 124.847 122.820 0.038 0.000 1.836 133 A HA 0.161 4.481 4.320 0.000 0.000 0.212 133 A C 2.446 180.033 177.584 0.004 0.000 1.243 133 A CA 1.910 53.958 52.037 0.018 0.000 0.620 133 A CB -1.682 17.327 19.000 0.015 0.000 0.889 133 A HN 0.627 nan 8.150 nan 0.000 0.463 134 A N -0.476 122.341 122.820 -0.005 0.000 1.906 134 A HA -0.318 4.002 4.320 0.000 0.000 0.222 134 A C 2.055 179.635 177.584 -0.006 0.000 1.282 134 A CA 2.300 54.329 52.037 -0.013 0.000 0.675 134 A CB -0.874 18.115 19.000 -0.020 0.000 0.838 134 A HN 0.540 nan 8.150 nan 0.000 0.469 135 R N -0.741 119.758 120.500 -0.002 0.000 2.447 135 R HA -0.050 4.290 4.340 0.000 0.000 0.215 135 R C 1.594 177.895 176.300 0.001 0.000 1.130 135 R CA 0.813 56.913 56.100 -0.000 0.000 1.075 135 R CB -0.488 29.814 30.300 0.002 0.000 0.824 135 R HN 0.634 nan 8.270 nan 0.000 0.484 136 A N -0.577 122.243 122.820 0.001 0.000 2.074 136 A HA 0.084 4.404 4.320 0.000 0.000 0.200 136 A C 1.468 179.052 177.584 -0.002 0.000 1.335 136 A CA -0.179 51.859 52.037 0.001 0.000 0.922 136 A CB 0.389 19.391 19.000 0.003 0.000 0.972 136 A HN 0.105 nan 8.150 nan 0.000 0.475 137 L N 0.001 121.222 121.223 -0.004 0.000 2.554 137 L HA 0.089 4.429 4.340 0.000 0.000 0.226 137 L C 1.655 178.523 176.870 -0.005 0.000 1.137 137 L CA 1.002 55.839 54.840 -0.006 0.000 0.863 137 L CB 0.037 42.090 42.059 -0.010 0.000 0.985 137 L HN 0.199 nan 8.230 nan 0.000 0.451 138 V N -1.429 118.483 119.914 -0.004 0.000 3.644 138 V HA 0.040 4.160 4.120 0.000 0.000 0.267 138 V C 1.628 177.721 176.094 -0.001 0.000 1.277 138 V CA 0.586 62.885 62.300 -0.003 0.000 1.096 138 V CB -0.020 31.801 31.823 -0.004 0.000 0.828 138 V HN 0.446 nan 8.190 nan 0.000 0.446 139 E N 0.139 120.339 120.200 -0.001 0.000 2.473 139 E HA 0.170 4.520 4.350 0.000 0.000 0.204 139 E C 0.374 176.974 176.600 -0.000 0.000 0.994 139 E CA 0.053 56.453 56.400 -0.000 0.000 0.945 139 E CB 0.336 30.036 29.700 0.000 0.000 0.990 139 E HN 0.470 nan 8.360 nan 0.000 0.493 140 N N 0.795 119.494 118.700 -0.001 0.000 2.387 140 N HA 0.110 4.850 4.740 0.000 0.000 0.259 140 N C -0.943 174.566 175.510 -0.001 0.000 1.369 140 N CA 0.261 53.311 53.050 -0.001 0.000 0.867 140 N CB 1.730 40.217 38.487 -0.001 0.000 1.341 140 N HN -0.071 nan 8.380 nan 0.000 0.495 141 T N -0.820 113.733 114.554 -0.001 0.000 2.830 141 T HA 0.224 4.574 4.350 0.000 0.000 0.322 141 T C -0.346 174.353 174.700 -0.001 0.000 1.501 141 T CA -0.608 61.492 62.100 -0.001 0.000 1.036 141 T CB 2.225 71.091 68.868 -0.002 0.000 1.379 141 T HN -0.152 nan 8.240 nan 0.000 0.493 142 E N 1.471 121.670 120.200 -0.000 0.000 2.336 142 E HA 0.247 4.597 4.350 0.000 0.000 0.214 142 E C -0.111 176.490 176.600 0.001 0.000 1.144 142 E CA -0.143 56.257 56.400 0.000 0.000 1.294 142 E CB -0.113 29.587 29.700 -0.000 0.000 1.263 142 E HN 0.448 nan 8.360 nan 0.000 0.439 143 L N 1.241 122.465 121.223 0.001 0.000 2.395 143 L HA 0.125 4.465 4.340 0.000 0.000 0.269 143 L C 1.235 178.109 176.870 0.007 0.000 1.133 143 L CA -0.386 54.456 54.840 0.003 0.000 0.812 143 L CB 0.715 42.774 42.059 0.000 0.000 1.125 143 L HN 0.057 nan 8.230 nan 0.000 0.452 144 S N 1.613 117.321 115.700 0.015 0.000 2.641 144 S HA 0.357 4.827 4.470 0.000 0.000 0.261 144 S C 1.028 175.644 174.600 0.028 0.000 1.257 144 S CA -0.084 58.130 58.200 0.023 0.000 0.983 144 S CB 1.335 64.554 63.200 0.033 0.000 0.990 144 S HN 0.682 nan 8.310 nan 0.000 0.572 145 A N 0.166 123.007 122.820 0.035 0.000 1.897 145 A HA -0.066 4.255 4.320 0.000 0.000 0.215 145 A C 2.245 179.845 177.584 0.027 0.000 1.181 145 A CA 1.428 53.479 52.037 0.022 0.000 0.620 145 A CB -1.495 17.518 19.000 0.023 0.000 0.821 145 A HN 1.033 nan 8.150 nan 0.000 0.443 146 H N 0.174 119.224 119.070 -0.034 0.000 2.387 146 H HA -0.080 4.476 4.556 0.000 0.000 0.299 146 H C 1.841 177.132 175.328 -0.062 0.000 1.090 146 H CA 1.879 57.900 56.048 -0.045 0.000 1.332 146 H CB -0.009 29.733 29.762 -0.033 0.000 1.386 146 H HN 0.654 nan 8.280 nan 0.000 0.516 147 E N 0.318 120.598 120.200 0.134 0.000 2.017 147 E HA -0.135 4.215 4.350 0.000 0.000 0.193 147 E C 2.583 179.167 176.600 -0.025 0.000 0.997 147 E CA 1.260 57.698 56.400 0.063 0.000 0.804 147 E CB 0.000 29.725 29.700 0.041 0.000 0.757 147 E HN 0.448 nan 8.360 nan 0.000 0.448 148 I N 0.988 121.540 120.570 -0.029 0.000 2.264 148 I HA -0.271 3.899 4.170 0.000 0.000 0.248 148 I C 2.342 178.401 176.117 -0.096 0.000 1.111 148 I CA 0.724 61.994 61.300 -0.050 0.000 1.382 148 I CB -0.291 37.689 38.000 -0.033 0.000 1.060 148 I HN 0.018 nan 8.210 nan 0.000 0.418 149 V N 0.553 120.385 119.914 -0.136 0.000 2.216 149 V HA -0.293 3.828 4.120 0.000 0.000 0.243 149 V C 2.500 178.411 176.094 -0.305 0.000 1.044 149 V CA 1.984 64.162 62.300 -0.203 0.000 0.995 149 V CB -0.645 31.029 31.823 -0.249 0.000 0.633 149 V HN 0.418 nan 8.190 nan 0.000 0.446 150 E N -0.280 119.678 120.200 -0.404 0.000 2.171 150 E HA -0.307 4.043 4.350 0.000 0.000 0.197 150 E C 2.225 178.578 176.600 -0.411 0.000 0.997 150 E CA 1.538 57.604 56.400 -0.557 0.000 0.810 150 E CB 0.008 29.462 29.700 -0.410 0.000 0.738 150 E HN 0.337 nan 8.360 nan 0.000 0.467 151 K N 0.115 120.385 120.400 -0.216 0.000 2.025 151 K HA -0.036 4.284 4.320 0.000 0.000 0.207 151 K C 2.194 178.729 176.600 -0.109 0.000 1.049 151 K CA 1.200 57.413 56.287 -0.123 0.000 0.933 151 K CB -0.334 32.125 32.500 -0.068 0.000 0.714 151 K HN -0.083 nan 8.250 nan 0.000 0.438 152 S N 0.649 116.281 115.700 -0.113 0.000 2.363 152 S HA -0.117 4.353 4.470 0.000 0.000 0.218 152 S C 1.805 176.380 174.600 -0.043 0.000 1.035 152 S CA 1.507 59.670 58.200 -0.062 0.000 1.043 152 S CB -0.540 62.627 63.200 -0.055 0.000 0.986 152 S HN 0.197 nan 8.310 nan 0.000 0.423 153 L N 1.164 122.328 121.223 -0.098 0.000 1.997 153 L HA -0.310 4.030 4.340 0.000 0.000 0.227 153 L C 2.680 179.650 176.870 0.166 0.000 1.087 153 L CA 2.177 57.030 54.840 0.021 0.000 0.797 153 L CB -0.850 41.141 42.059 -0.114 0.000 0.902 153 L HN 0.334 nan 8.230 nan 0.000 0.441 154 R N 0.393 120.939 120.500 0.077 0.000 2.159 154 R HA -0.249 4.091 4.340 0.000 0.000 0.249 154 R C 2.261 178.651 176.300 0.151 0.000 1.136 154 R CA 2.235 58.501 56.100 0.277 0.000 0.951 154 R CB -0.396 29.982 30.300 0.129 0.000 0.876 154 R HN 0.354 nan 8.270 nan 0.000 0.440 155 I N 0.236 120.848 120.570 0.070 0.000 2.179 155 I HA -0.261 3.909 4.170 0.000 0.000 0.242 155 I C 2.628 178.778 176.117 0.056 0.000 1.088 155 I CA 1.219 62.545 61.300 0.042 0.000 1.357 155 I CB -0.514 37.498 38.000 0.019 0.000 1.051 155 I HN 0.396 nan 8.210 nan 0.000 0.409 156 A N 1.177 124.060 122.820 0.106 0.000 1.859 156 A HA -0.214 4.106 4.320 0.000 0.000 0.217 156 A C 2.465 180.136 177.584 0.144 0.000 1.198 156 A CA 2.229 54.368 52.037 0.171 0.000 0.629 156 A CB -1.667 17.451 19.000 0.195 0.000 0.830 156 A HN 0.460 nan 8.150 nan 0.000 0.446 157 G N -0.470 108.419 108.800 0.148 0.000 2.469 157 G HA2 -0.306 3.655 3.960 0.000 0.000 0.220 157 G HA3 -0.306 3.655 3.960 0.000 0.000 0.220 157 G C 1.073 175.997 174.900 0.041 0.000 1.136 157 G CA 1.377 46.536 45.100 0.097 0.000 0.759 157 G HN 0.486 nan 8.290 nan 0.000 0.562 158 D N 0.098 120.518 120.400 0.034 0.000 2.263 158 D HA -0.020 4.620 4.640 0.000 0.000 0.208 158 D C 2.416 178.684 176.300 -0.054 0.000 0.971 158 D CA 0.508 54.502 54.000 -0.009 0.000 0.867 158 D CB 0.062 40.857 40.800 -0.007 0.000 0.929 158 D HN 0.462 nan 8.370 nan 0.000 0.492 159 I N -0.733 119.795 120.570 -0.070 0.000 3.039 159 I HA 0.018 4.188 4.170 0.000 0.000 0.270 159 I C 1.084 177.148 176.117 -0.087 0.000 1.150 159 I CA -0.008 61.183 61.300 -0.182 0.000 1.448 159 I CB 0.382 38.092 38.000 -0.483 0.000 1.197 159 I HN -0.044 nan 8.210 nan 0.000 0.450 160 C N 2.630 121.968 119.300 0.063 0.000 2.347 160 C HA 0.296 4.756 4.460 0.000 0.000 0.353 160 C C 2.090 177.071 174.990 -0.015 0.000 1.273 160 C CA -0.663 58.428 59.018 0.122 0.000 1.861 160 C CB 0.514 28.410 27.740 0.260 0.000 2.420 160 C HN 0.373 nan 8.230 nan 0.000 0.542 161 V N 3.383 123.194 119.914 -0.172 0.000 2.719 161 V HA 0.053 4.173 4.120 0.000 0.000 0.252 161 V C 1.458 177.383 176.094 -0.281 0.000 1.065 161 V CA 1.466 63.587 62.300 -0.298 0.000 1.086 161 V CB -1.046 30.477 31.823 -0.499 0.000 0.700 161 V HN 0.798 nan 8.190 nan 0.000 0.467 162 F N 1.399 121.368 119.950 0.033 0.000 2.811 162 F HA 0.314 4.841 4.527 0.000 0.000 0.301 162 F C 1.023 176.833 175.800 0.017 0.000 1.151 162 F CA 0.194 58.207 58.000 0.021 0.000 1.412 162 F CB -0.637 38.377 39.000 0.024 0.000 1.113 162 F HN 0.105 nan 8.300 nan 0.000 0.579 163 T N 0.990 115.628 114.554 0.140 0.000 2.824 163 T HA 0.345 4.696 4.350 0.000 0.000 0.282 163 T C -0.157 174.561 174.700 0.031 0.000 0.993 163 T CA -0.891 61.266 62.100 0.095 0.000 0.967 163 T CB 1.758 70.700 68.868 0.124 0.000 0.960 163 T HN 0.246 nan 8.240 nan 0.000 0.441 164 N N -0.105 118.581 118.700 -0.023 0.000 2.989 164 N HA 0.501 5.241 4.740 0.000 0.000 0.338 164 N C 0.225 175.581 175.510 -0.257 0.000 1.369 164 N CA -0.950 52.039 53.050 -0.103 0.000 0.794 164 N CB 1.133 39.552 38.487 -0.114 0.000 1.359 164 N HN 0.453 nan 8.380 nan 0.000 0.609 165 T N -3.523 110.787 114.554 -0.407 0.000 3.269 165 T HA 0.211 4.562 4.350 0.000 0.000 0.269 165 T C -0.101 173.911 174.700 -1.146 0.000 0.993 165 T CA -0.577 60.967 62.100 -0.928 0.000 0.909 165 T CB -0.878 67.760 68.868 -0.384 0.000 1.115 165 T HN 0.468 nan 8.240 nan 0.000 0.543 166 N N 1.626 119.868 118.700 -0.764 0.000 3.228 166 N HA 0.276 5.016 4.740 0.000 0.000 0.289 166 N C -0.707 174.589 175.510 -0.358 0.000 1.419 166 N CA -0.551 52.231 53.050 -0.446 0.000 1.088 166 N CB -0.132 38.225 38.487 -0.217 0.000 1.357 166 N HN 0.352 nan 8.380 nan 0.000 0.504 167 F N 0.080 120.017 119.950 -0.022 0.000 2.472 167 F HA 0.247 4.774 4.527 0.000 0.000 0.312 167 F C 1.300 177.076 175.800 -0.039 0.000 1.256 167 F CA -0.106 57.871 58.000 -0.039 0.000 1.275 167 F CB 0.360 39.330 39.000 -0.049 0.000 1.228 167 F HN -0.064 nan 8.300 nan 0.000 0.567 168 T N 1.978 116.635 114.554 0.171 0.000 3.109 168 T HA 0.583 4.933 4.350 0.000 0.000 0.311 168 T C -0.825 173.891 174.700 0.027 0.000 1.011 168 T CA -0.531 61.610 62.100 0.068 0.000 1.026 168 T CB 0.817 69.690 68.868 0.009 0.000 1.047 168 T HN 0.378 nan 8.240 nan 0.000 0.448 169 I N 2.172 122.752 120.570 0.018 0.000 2.689 169 I HA 0.623 4.793 4.170 0.000 0.000 0.299 169 I C -0.545 175.587 176.117 0.024 0.000 1.059 169 I CA -1.023 60.261 61.300 -0.027 0.000 1.055 169 I CB 2.389 40.305 38.000 -0.140 0.000 1.243 169 I HN 0.400 nan 8.210 nan 0.000 0.425 170 E N 4.626 124.838 120.200 0.020 0.000 2.278 170 E HA 0.303 4.653 4.350 0.000 0.000 0.272 170 E C -1.456 175.174 176.600 0.049 0.000 0.890 170 E CA -0.642 55.786 56.400 0.046 0.000 0.770 170 E CB 2.851 32.576 29.700 0.041 0.000 1.212 170 E HN 0.718 nan 8.360 nan 0.000 0.415 171 E N 2.485 122.725 120.200 0.067 0.000 2.227 171 E HA 0.513 4.863 4.350 0.000 0.000 0.268 171 E C -0.435 176.193 176.600 0.048 0.000 0.990 171 E CA -0.867 55.569 56.400 0.060 0.000 0.856 171 E CB 1.535 31.282 29.700 0.080 0.000 1.159 171 E HN 0.292 nan 8.360 nan 0.000 0.401 172 L N 3.130 124.377 121.223 0.042 0.000 2.494 172 L HA 0.205 4.545 4.340 0.000 0.000 0.251 172 L C -1.444 175.444 176.870 0.029 0.000 1.119 172 L CA -1.588 53.275 54.840 0.037 0.000 1.026 172 L CB 0.632 42.716 42.059 0.041 0.000 1.370 172 L HN 0.620 nan 8.230 nan 0.000 0.426 173 P HA -0.145 nan 4.420 nan 0.000 0.214 173 P C 0.362 177.671 177.300 0.015 0.000 1.163 173 P CA 1.518 64.629 63.100 0.018 0.000 0.889 173 P CB 0.226 31.934 31.700 0.014 0.000 0.790 174 N N 0.000 118.708 118.700 0.014 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667