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_K 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 0.000 174.709 174.700 0.015 0.000 1.109 1 T CA 0.000 62.129 62.100 0.049 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 T N 2.215 116.759 114.554 -0.016 0.000 2.949 2 T HA 0.631 4.981 4.350 0.000 0.000 0.300 2 T C -0.808 173.822 174.700 -0.116 0.000 0.988 2 T CA -0.468 61.596 62.100 -0.059 0.000 0.993 2 T CB 0.434 69.274 68.868 -0.046 0.000 0.984 2 T HN 0.492 nan 8.240 nan 0.000 0.442 3 I N 3.325 123.823 120.570 -0.119 0.000 2.447 3 I HA 0.671 4.841 4.170 0.000 0.000 0.287 3 I C -0.712 175.327 176.117 -0.131 0.000 1.023 3 I CA -1.087 60.126 61.300 -0.145 0.000 1.083 3 I CB 1.965 39.879 38.000 -0.143 0.000 1.245 3 I HN 0.288 nan 8.210 nan 0.000 0.434 4 V N 5.178 125.004 119.914 -0.147 0.000 2.962 4 V HA 0.717 4.837 4.120 0.000 0.000 0.313 4 V C -1.056 174.969 176.094 -0.115 0.000 1.099 4 V CA -0.161 62.067 62.300 -0.120 0.000 0.971 4 V CB 2.523 34.277 31.823 -0.115 0.000 1.028 4 V HN 0.736 nan 8.190 nan 0.000 0.430 5 S N 3.872 119.520 115.700 -0.086 0.000 2.619 5 S HA 0.818 5.288 4.470 0.000 0.000 0.280 5 S C -1.488 173.081 174.600 -0.051 0.000 1.150 5 S CA -0.416 57.741 58.200 -0.071 0.000 0.978 5 S CB 1.581 64.746 63.200 -0.059 0.000 1.041 5 S HN 0.818 nan 8.310 nan 0.000 0.485 6 V N 4.857 124.745 119.914 -0.045 0.000 2.864 6 V HA 0.760 4.880 4.120 0.000 0.000 0.314 6 V C -0.177 175.910 176.094 -0.012 0.000 1.073 6 V CA -0.921 61.363 62.300 -0.026 0.000 0.956 6 V CB 2.069 33.877 31.823 -0.025 0.000 1.023 6 V HN 0.894 nan 8.190 nan 0.000 0.435 7 R N 3.791 124.289 120.500 -0.003 0.000 2.533 7 R HA 0.762 5.102 4.340 0.000 0.000 0.288 7 R C -1.319 174.986 176.300 0.009 0.000 1.039 7 R CA -0.711 55.393 56.100 0.006 0.000 0.909 7 R CB 1.972 32.276 30.300 0.007 0.000 1.195 7 R HN 0.965 nan 8.270 nan 0.000 0.438 8 R N 2.844 123.353 120.500 0.015 0.000 2.647 8 R HA 0.233 4.573 4.340 0.000 0.000 0.260 8 R C -1.430 174.881 176.300 0.017 0.000 1.154 8 R CA -0.553 55.556 56.100 0.014 0.000 1.029 8 R CB 0.668 30.976 30.300 0.013 0.000 1.262 8 R HN 0.802 nan 8.270 nan 0.000 0.437 9 N N 1.706 120.415 118.700 0.015 0.000 2.862 9 N HA -0.112 4.628 4.740 0.000 0.000 0.246 9 N C 0.633 176.153 175.510 0.017 0.000 1.101 9 N CA 1.628 54.687 53.050 0.015 0.000 0.679 9 N CB -1.067 37.429 38.487 0.016 0.000 0.986 9 N HN 1.258 nan 8.380 nan 0.000 0.557 10 G N -1.406 107.405 108.800 0.017 0.000 2.187 10 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 10 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 10 G C -0.301 174.613 174.900 0.023 0.000 1.000 10 G CA 0.687 45.798 45.100 0.019 0.000 0.718 10 G HN 0.446 nan 8.290 nan 0.000 0.519 11 Q N -0.672 119.143 119.800 0.025 0.000 2.353 11 Q HA 0.676 5.016 4.340 0.000 0.000 0.268 11 Q C -0.407 175.610 176.000 0.029 0.000 1.045 11 Q CA -0.603 55.219 55.803 0.031 0.000 0.811 11 Q CB 2.759 31.519 28.738 0.037 0.000 1.305 11 Q HN 0.332 nan 8.270 nan 0.000 0.447 12 V N 1.710 121.643 119.914 0.031 0.000 2.638 12 V HA 0.684 4.804 4.120 0.000 0.000 0.306 12 V C -0.396 175.711 176.094 0.021 0.000 1.052 12 V CA -0.770 61.543 62.300 0.022 0.000 0.885 12 V CB 2.216 34.053 31.823 0.024 0.000 0.999 12 V HN 0.510 nan 8.190 nan 0.000 0.424 13 V N 4.109 124.023 119.914 0.001 0.000 2.841 13 V HA 0.668 4.788 4.120 0.000 0.000 0.310 13 V C -0.818 175.246 176.094 -0.051 0.000 1.090 13 V CA -0.677 61.612 62.300 -0.018 0.000 0.930 13 V CB 2.425 34.228 31.823 -0.034 0.000 1.014 13 V HN 0.605 nan 8.190 nan 0.000 0.425 14 V N 2.240 122.117 119.914 -0.062 0.000 2.577 14 V HA 0.941 5.061 4.120 0.000 0.000 0.303 14 V C 0.314 176.336 176.094 -0.121 0.000 1.042 14 V CA -0.055 62.193 62.300 -0.086 0.000 0.872 14 V CB 1.742 33.527 31.823 -0.063 0.000 0.998 14 V HN 1.104 nan 8.190 nan 0.000 0.423 15 G N 2.048 110.752 108.800 -0.161 0.000 2.659 15 G HA2 0.844 4.804 3.960 0.000 0.000 0.296 15 G HA3 0.844 4.804 3.960 0.000 0.000 0.296 15 G C -0.632 174.127 174.900 -0.233 0.000 1.369 15 G CA -0.164 44.819 45.100 -0.196 0.000 0.937 15 G HN 1.102 nan 8.290 nan 0.000 0.485 16 G N -0.411 108.250 108.800 -0.232 0.000 2.682 16 G HA2 0.629 4.589 3.960 0.000 0.000 0.290 16 G HA3 0.629 4.589 3.960 0.000 0.000 0.290 16 G C -0.542 174.261 174.900 -0.162 0.000 1.425 16 G CA -0.156 44.808 45.100 -0.228 0.000 0.807 16 G HN 0.742 nan 8.290 nan 0.000 0.482 17 D N -1.296 119.057 120.400 -0.078 0.000 2.233 17 D HA 0.446 5.086 4.640 0.000 0.000 0.281 17 D C 0.841 177.205 176.300 0.108 0.000 1.175 17 D CA 0.397 54.476 54.000 0.131 0.000 1.034 17 D CB 0.810 41.704 40.800 0.157 0.000 1.133 17 D HN 1.092 nan 8.370 nan 0.000 0.519 18 G N -1.082 107.793 108.800 0.124 0.000 5.070 18 G HA2 -0.011 3.949 3.960 0.000 0.000 0.249 18 G HA3 -0.011 3.949 3.960 0.000 0.000 0.249 18 G C -0.277 174.674 174.900 0.085 0.000 0.931 18 G CA -0.359 44.792 45.100 0.085 0.000 0.753 18 G HN 0.445 nan 8.290 nan 0.000 0.320 19 Q N 1.459 121.317 119.800 0.097 0.000 2.322 19 Q HA 0.457 4.797 4.340 0.000 0.000 0.256 19 Q C -0.781 175.277 176.000 0.097 0.000 0.960 19 Q CA -0.237 55.625 55.803 0.099 0.000 0.934 19 Q CB 1.500 30.311 28.738 0.121 0.000 1.200 19 Q HN 0.013 nan 8.270 nan 0.000 0.435 20 V N 4.290 124.253 119.914 0.082 0.000 2.284 20 V HA 0.164 4.284 4.120 0.000 0.000 0.260 20 V C -0.201 175.933 176.094 0.067 0.000 1.084 20 V CA -0.361 61.980 62.300 0.068 0.000 0.894 20 V CB 0.779 32.635 31.823 0.055 0.000 1.119 20 V HN 0.712 nan 8.190 nan 0.000 0.484 21 S N 5.251 120.996 115.700 0.076 0.000 2.565 21 S HA 0.586 5.056 4.470 0.000 0.000 0.276 21 S C -0.327 174.284 174.600 0.017 0.000 1.326 21 S CA -0.367 57.891 58.200 0.098 0.000 1.045 21 S CB 1.450 64.764 63.200 0.191 0.000 0.918 21 S HN 0.506 nan 8.310 nan 0.000 0.505 22 L N 2.997 124.245 121.223 0.041 0.000 2.454 22 L HA 0.605 4.945 4.340 0.000 0.000 0.258 22 L C 0.569 177.457 176.870 0.030 0.000 1.025 22 L CA 0.938 55.783 54.840 0.009 0.000 0.901 22 L CB -0.173 41.894 42.059 0.013 0.000 1.210 22 L HN 0.947 nan 8.230 nan 0.000 0.457 23 G N 4.022 112.826 108.800 0.006 0.000 2.559 23 G HA2 -0.366 3.594 3.960 0.000 0.000 0.282 23 G HA3 -0.366 3.594 3.960 0.000 0.000 0.282 23 G C 0.641 175.638 174.900 0.162 0.000 1.177 23 G CA 0.568 45.696 45.100 0.047 0.000 0.960 23 G HN 0.609 nan 8.290 nan 0.000 0.540 24 N N 1.099 119.895 118.700 0.161 0.000 2.177 24 N HA 0.362 5.102 4.740 0.000 0.000 0.218 24 N C 0.356 175.950 175.510 0.139 0.000 1.182 24 N CA 0.606 53.780 53.050 0.206 0.000 0.882 24 N CB 1.068 39.634 38.487 0.130 0.000 1.052 24 N HN 0.851 nan 8.380 nan 0.000 0.519 25 T N -2.291 112.331 114.554 0.114 0.000 2.937 25 T HA 0.585 4.935 4.350 0.000 0.000 0.283 25 T C -0.205 174.549 174.700 0.090 0.000 1.012 25 T CA -0.638 61.509 62.100 0.079 0.000 0.997 25 T CB 2.086 70.985 68.868 0.051 0.000 1.136 25 T HN -0.305 nan 8.240 nan 0.000 0.551 26 V N 2.430 122.384 119.914 0.068 0.000 2.409 26 V HA 0.315 4.435 4.120 0.000 0.000 0.290 26 V C 1.077 177.198 176.094 0.045 0.000 1.017 26 V CA -0.710 61.630 62.300 0.068 0.000 0.841 26 V CB 1.209 33.073 31.823 0.069 0.000 1.003 26 V HN 1.077 nan 8.190 nan 0.000 0.426 27 M N 3.620 123.244 119.600 0.040 0.000 2.319 27 M HA 0.157 4.637 4.480 0.000 0.000 0.265 27 M C 0.691 177.007 176.300 0.027 0.000 1.068 27 M CA 1.716 57.032 55.300 0.026 0.000 1.118 27 M CB 0.171 32.781 32.600 0.017 0.000 1.395 27 M HN 0.591 nan 8.290 nan 0.000 0.435 28 K N -1.932 118.490 120.400 0.036 0.000 2.597 28 K HA 0.387 4.707 4.320 0.000 0.000 0.282 28 K C -0.398 176.230 176.600 0.046 0.000 0.975 28 K CA -0.080 56.229 56.287 0.036 0.000 0.867 28 K CB 1.252 33.773 32.500 0.035 0.000 1.465 28 K HN -0.045 nan 8.250 nan 0.000 0.417 29 G N 0.830 109.655 108.800 0.042 0.000 3.342 29 G HA2 0.045 4.005 3.960 0.000 0.000 0.252 29 G HA3 0.045 4.005 3.960 0.000 0.000 0.252 29 G C -0.149 174.778 174.900 0.044 0.000 1.011 29 G CA -0.039 45.088 45.100 0.045 0.000 0.869 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 N N 0.421 119.146 118.700 0.042 0.000 2.467 30 N HA 0.542 5.282 4.740 0.000 0.000 0.278 30 N C 0.430 175.971 175.510 0.052 0.000 1.306 30 N CA -0.068 53.007 53.050 0.041 0.000 0.905 30 N CB 0.916 39.422 38.487 0.030 0.000 1.236 30 N HN 0.180 nan 8.380 nan 0.000 0.509 31 A N 1.088 123.946 122.820 0.063 0.000 2.366 31 A HA 0.454 4.774 4.320 0.000 0.000 0.249 31 A C 0.222 177.840 177.584 0.056 0.000 1.084 31 A CA -0.638 51.446 52.037 0.079 0.000 0.794 31 A CB 0.429 19.492 19.000 0.105 0.000 1.034 31 A HN 0.450 nan 8.150 nan 0.000 0.491 32 R N 1.490 122.025 120.500 0.057 0.000 2.278 32 R HA 0.239 4.579 4.340 0.000 0.000 0.322 32 R C -0.465 175.755 176.300 -0.134 0.000 1.058 32 R CA -0.307 55.786 56.100 -0.012 0.000 0.991 32 R CB 0.914 31.221 30.300 0.011 0.000 1.140 32 R HN 0.704 nan 8.270 nan 0.000 0.518 33 K N 0.722 120.961 120.400 -0.267 0.000 2.487 33 K HA 0.103 4.423 4.320 0.000 0.000 0.192 33 K C 0.157 176.156 176.600 -1.002 0.000 1.027 33 K CA 0.395 56.261 56.287 -0.701 0.000 1.054 33 K CB 0.619 32.858 32.500 -0.434 0.000 0.824 33 K HN 0.178 nan 8.250 nan 0.000 0.510 34 V N 1.335 120.933 119.914 -0.527 0.000 2.638 34 V HA 0.396 4.516 4.120 0.000 0.000 0.306 34 V C -0.473 175.513 176.094 -0.180 0.000 1.052 34 V CA -1.005 61.079 62.300 -0.359 0.000 0.885 34 V CB 1.947 33.645 31.823 -0.209 0.000 0.999 34 V HN 0.131 nan 8.190 nan 0.000 0.424 35 R N 2.754 123.219 120.500 -0.058 0.000 2.869 35 R HA 0.711 5.051 4.340 0.000 0.000 0.263 35 R C -1.084 175.320 176.300 0.174 0.000 1.066 35 R CA -1.180 54.961 56.100 0.069 0.000 0.960 35 R CB 2.496 32.846 30.300 0.084 0.000 1.221 35 R HN 0.584 nan 8.270 nan 0.000 0.474 36 R N 0.930 121.530 120.500 0.166 0.000 2.407 36 R HA 0.514 4.854 4.340 0.000 0.000 0.303 36 R C -0.435 175.976 176.300 0.184 0.000 0.981 36 R CA -0.517 55.676 56.100 0.154 0.000 0.905 36 R CB 0.883 31.243 30.300 0.099 0.000 1.099 36 R HN 0.301 nan 8.270 nan 0.000 0.459 37 L N 1.262 122.589 121.223 0.173 0.000 2.235 37 L HA 0.383 4.723 4.340 0.000 0.000 0.260 37 L C 0.131 177.106 176.870 0.174 0.000 1.025 37 L CA -1.199 53.730 54.840 0.149 0.000 0.836 37 L CB 0.812 42.936 42.059 0.108 0.000 1.395 37 L HN 0.675 nan 8.230 nan 0.000 0.443 38 Y N 3.127 123.416 120.300 -0.019 0.000 2.980 38 Y HA -0.357 4.193 4.550 0.000 0.000 0.199 38 Y C 0.082 175.975 175.900 -0.011 0.000 1.319 38 Y CA 0.144 58.223 58.100 -0.034 0.000 0.877 38 Y CB -0.947 37.481 38.460 -0.053 0.000 1.259 38 Y HN 0.803 nan 8.280 nan 0.000 0.437 39 N N 1.016 119.678 118.700 -0.063 0.000 2.681 39 N HA -0.171 4.569 4.740 0.000 0.000 0.259 39 N C 0.659 176.110 175.510 -0.099 0.000 1.066 39 N CA 1.589 54.559 53.050 -0.134 0.000 0.717 39 N CB -1.321 36.995 38.487 -0.286 0.000 0.885 39 N HN 1.344 nan 8.380 nan 0.000 0.547 40 G N -0.922 107.870 108.800 -0.012 0.000 2.450 40 G HA2 -0.228 3.732 3.960 0.000 0.000 0.302 40 G HA3 -0.228 3.732 3.960 0.000 0.000 0.302 40 G C 0.837 175.741 174.900 0.006 0.000 0.957 40 G CA 1.712 46.820 45.100 0.013 0.000 1.005 40 G HN 1.085 nan 8.290 nan 0.000 0.514 41 K N -1.857 118.553 120.400 0.017 0.000 2.477 41 K HA 0.674 4.994 4.320 0.000 0.000 0.208 41 K C 0.534 177.195 176.600 0.102 0.000 1.117 41 K CA 1.109 57.416 56.287 0.033 0.000 1.039 41 K CB 0.396 32.883 32.500 -0.022 0.000 0.937 41 K HN 1.748 nan 8.250 nan 0.000 0.570 42 V N -1.517 118.477 119.914 0.133 0.000 2.789 42 V HA 0.714 4.834 4.120 0.000 0.000 0.311 42 V C -0.547 175.637 176.094 0.149 0.000 1.073 42 V CA -1.287 61.112 62.300 0.164 0.000 0.921 42 V CB 1.745 33.709 31.823 0.236 0.000 1.009 42 V HN 0.144 nan 8.190 nan 0.000 0.426 43 L N 3.259 124.558 121.223 0.126 0.000 2.317 43 L HA 0.926 5.266 4.340 0.000 0.000 0.281 43 L C 0.174 177.109 176.870 0.109 0.000 1.024 43 L CA -0.652 54.248 54.840 0.101 0.000 0.810 43 L CB 1.816 43.907 42.059 0.054 0.000 1.240 43 L HN 0.988 nan 8.230 nan 0.000 0.427 44 A N 2.086 124.992 122.820 0.143 0.000 2.375 44 A HA 0.782 5.102 4.320 0.000 0.000 0.295 44 A C -0.303 177.328 177.584 0.078 0.000 1.066 44 A CA -0.388 51.755 52.037 0.177 0.000 0.722 44 A CB 1.641 20.903 19.000 0.436 0.000 1.206 44 A HN 0.759 nan 8.150 nan 0.000 0.435 45 G N 1.416 110.206 108.800 -0.016 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 -0.687 174.152 174.900 -0.101 0.000 1.259 45 G CA -0.564 44.422 45.100 -0.190 0.000 0.933 45 G HN 1.037 nan 8.290 nan 0.000 0.478 46 F N 0.975 120.877 119.950 -0.081 0.000 2.495 46 F HA 0.857 5.384 4.527 -0.000 0.000 0.327 46 F C -0.078 175.695 175.800 -0.046 0.000 1.103 46 F CA -1.662 56.304 58.000 -0.057 0.000 0.949 46 F CB 2.443 41.396 39.000 -0.079 0.000 1.142 46 F HN 0.618 nan 8.300 nan 0.000 0.457 47 A N 2.608 125.553 122.820 0.208 0.000 2.375 47 A HA 0.931 5.251 4.320 0.000 0.000 0.295 47 A C -0.137 177.507 177.584 0.099 0.000 1.066 47 A CA -0.003 52.107 52.037 0.122 0.000 0.722 47 A CB 0.865 19.875 19.000 0.017 0.000 1.206 47 A HN 1.859 nan 8.150 nan 0.000 0.435 48 G N 0.638 109.498 108.800 0.100 0.000 2.513 48 G HA2 0.524 4.484 3.960 0.000 0.000 0.182 48 G HA3 0.524 4.484 3.960 0.000 0.000 0.182 48 G C 0.137 175.061 174.900 0.039 0.000 1.190 48 G CA 0.207 45.332 45.100 0.043 0.000 0.987 48 G HN 1.557 nan 8.290 nan 0.000 0.479 49 G N 0.579 109.391 108.800 0.020 0.000 2.360 49 G HA2 0.505 4.465 3.960 0.000 0.000 0.279 49 G HA3 0.505 4.465 3.960 0.000 0.000 0.279 49 G C 1.450 176.360 174.900 0.017 0.000 1.189 49 G CA 1.496 46.598 45.100 0.003 0.000 0.941 49 G HN 1.730 nan 8.290 nan 0.000 0.445 50 T N 1.469 116.026 114.554 0.005 0.000 2.693 50 T HA -0.410 3.940 4.350 0.000 0.000 0.263 50 T C 2.376 177.011 174.700 -0.108 0.000 1.046 50 T CA 2.362 64.444 62.100 -0.029 0.000 1.160 50 T CB -0.564 68.250 68.868 -0.090 0.000 0.853 50 T HN 0.804 nan 8.240 nan 0.000 0.462 51 A N 2.294 125.054 122.820 -0.098 0.000 1.824 51 A HA 0.021 4.341 4.320 0.000 0.000 0.215 51 A C 2.112 179.705 177.584 0.015 0.000 1.244 51 A CA 1.595 53.577 52.037 -0.091 0.000 0.604 51 A CB -1.204 17.758 19.000 -0.064 0.000 0.900 51 A HN 0.472 nan 8.150 nan 0.000 0.455 52 D N 0.103 120.519 120.400 0.027 0.000 2.248 52 D HA -0.219 4.421 4.640 0.000 0.000 0.191 52 D C 2.055 178.403 176.300 0.080 0.000 1.013 52 D CA 1.933 55.970 54.000 0.061 0.000 0.883 52 D CB -0.356 40.470 40.800 0.043 0.000 0.915 52 D HN 0.466 nan 8.370 nan 0.000 0.448 53 A N 0.188 123.045 122.820 0.061 0.000 1.842 53 A HA -0.239 4.081 4.320 0.000 0.000 0.217 53 A C 2.063 179.604 177.584 -0.072 0.000 1.206 53 A CA 1.658 53.697 52.037 0.003 0.000 0.630 53 A CB -1.269 17.725 19.000 -0.010 0.000 0.839 53 A HN 0.186 nan 8.150 nan 0.000 0.447 54 F N 0.613 120.321 119.950 -0.403 0.000 2.063 54 F HA -0.227 4.300 4.527 0.000 0.000 0.298 54 F C 3.084 178.892 175.800 0.012 0.000 1.109 54 F CA 1.989 59.831 58.000 -0.264 0.000 1.212 54 F CB -1.344 37.528 39.000 -0.213 0.000 0.973 54 F HN 0.406 nan 8.300 nan 0.000 0.480 55 T N -0.467 114.213 114.554 0.211 0.000 2.778 55 T HA -0.229 4.121 4.350 0.000 0.000 0.269 55 T C 2.133 176.942 174.700 0.180 0.000 1.050 55 T CA 1.563 63.764 62.100 0.169 0.000 1.137 55 T CB -0.594 68.351 68.868 0.128 0.000 0.860 55 T HN 0.352 nan 8.240 nan 0.000 0.468 56 L N -1.039 120.302 121.223 0.196 0.000 2.023 56 L HA 0.143 4.483 4.340 0.000 0.000 0.205 56 L C 2.383 179.398 176.870 0.241 0.000 1.073 56 L CA 1.791 56.776 54.840 0.243 0.000 0.745 56 L CB -0.599 41.584 42.059 0.206 0.000 0.900 56 L HN 0.381 nan 8.230 nan 0.000 0.435 57 F N 1.316 121.287 119.950 0.036 0.000 2.065 57 F HA -0.333 4.194 4.527 0.000 0.000 0.298 57 F C 2.336 178.190 175.800 0.090 0.000 1.112 57 F CA 2.275 60.298 58.000 0.038 0.000 1.212 57 F CB -0.200 38.690 39.000 -0.183 0.000 0.975 57 F HN 0.144 nan 8.300 nan 0.000 0.476 58 E N -0.023 120.224 120.200 0.078 0.000 2.160 58 E HA -0.219 4.131 4.350 0.000 0.000 0.195 58 E C 2.066 178.642 176.600 -0.040 0.000 0.991 58 E CA 1.289 57.676 56.400 -0.020 0.000 0.810 58 E CB -0.233 29.539 29.700 0.119 0.000 0.742 58 E HN 0.351 nan 8.360 nan 0.000 0.466 59 L N -0.274 120.970 121.223 0.036 0.000 2.027 59 L HA -0.125 4.215 4.340 0.000 0.000 0.206 59 L C 2.055 178.930 176.870 0.010 0.000 1.074 59 L CA 1.354 56.205 54.840 0.019 0.000 0.745 59 L CB -0.611 41.480 42.059 0.054 0.000 0.898 59 L HN 0.154 nan 8.230 nan 0.000 0.433 60 F N 0.586 120.489 119.950 -0.078 0.000 2.202 60 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 60 F C 2.455 178.163 175.800 -0.152 0.000 1.082 60 F CA 1.902 59.848 58.000 -0.089 0.000 1.313 60 F CB -0.139 38.817 39.000 -0.073 0.000 1.024 60 F HN 0.304 nan 8.300 nan 0.000 0.495 61 E N 0.278 120.320 120.200 -0.262 0.000 2.016 61 E HA -0.204 4.146 4.350 0.000 0.000 0.190 61 E C 2.584 179.010 176.600 -0.291 0.000 0.985 61 E CA 1.539 57.734 56.400 -0.342 0.000 0.802 61 E CB -0.274 29.252 29.700 -0.291 0.000 0.762 61 E HN 0.302 nan 8.360 nan 0.000 0.448 62 R N 0.982 121.367 120.500 -0.192 0.000 2.226 62 R HA -0.203 4.137 4.340 0.000 0.000 0.246 62 R C 1.981 178.177 176.300 -0.173 0.000 1.161 62 R CA 2.065 58.075 56.100 -0.150 0.000 0.997 62 R CB -0.989 29.251 30.300 -0.100 0.000 0.870 62 R HN 0.045 nan 8.270 nan 0.000 0.465 63 K N -0.168 120.096 120.400 -0.227 0.000 2.067 63 K HA 0.263 4.583 4.320 0.000 0.000 0.203 63 K C 2.105 178.554 176.600 -0.251 0.000 1.048 63 K CA 0.850 57.025 56.287 -0.187 0.000 0.954 63 K CB -0.180 32.169 32.500 -0.252 0.000 0.737 63 K HN 0.377 nan 8.250 nan 0.000 0.444 64 L N 0.959 121.869 121.223 -0.522 0.000 2.042 64 L HA -0.200 4.140 4.340 0.000 0.000 0.210 64 L C 2.078 178.593 176.870 -0.590 0.000 1.076 64 L CA 1.249 55.728 54.840 -0.602 0.000 0.749 64 L CB -0.306 41.357 42.059 -0.659 0.000 0.893 64 L HN 0.248 nan 8.230 nan 0.000 0.432 65 E N -0.431 119.517 120.200 -0.420 0.000 2.153 65 E HA -0.226 4.124 4.350 0.000 0.000 0.194 65 E C 2.131 178.558 176.600 -0.289 0.000 0.988 65 E CA 1.330 57.539 56.400 -0.318 0.000 0.811 65 E CB -0.125 29.474 29.700 -0.168 0.000 0.746 65 E HN 0.542 nan 8.360 nan 0.000 0.466 66 M N -0.464 118.975 119.600 -0.268 0.000 2.506 66 M HA -0.064 4.416 4.480 0.000 0.000 0.260 66 M C 0.120 176.038 176.300 -0.637 0.000 1.104 66 M CA 0.778 55.858 55.300 -0.367 0.000 1.112 66 M CB 0.184 32.590 32.600 -0.323 0.000 1.401 66 M HN 0.004 nan 8.290 nan 0.000 0.473 67 H N -0.022 118.875 119.070 -0.288 0.000 2.551 67 H HA 0.240 4.796 4.556 0.000 0.000 0.238 67 H C -0.396 174.647 175.328 -0.477 0.000 1.345 67 H CA -0.362 55.529 56.048 -0.262 0.000 1.105 67 H CB -0.160 29.509 29.762 -0.155 0.000 1.805 67 H HN 0.169 nan 8.280 nan 0.000 0.553 68 Q N 0.114 119.670 119.800 -0.406 0.000 2.407 68 Q HA -0.265 4.075 4.340 0.000 0.000 0.277 68 Q C 1.066 176.701 176.000 -0.608 0.000 1.161 68 Q CA 0.814 56.351 55.803 -0.442 0.000 0.924 68 Q CB -1.908 26.541 28.738 -0.483 0.000 1.318 68 Q HN 0.934 nan 8.270 nan 0.000 0.513 69 G N 0.689 108.958 108.800 -0.885 0.000 2.283 69 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 69 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 69 G C -0.158 174.617 174.900 -0.209 0.000 1.029 69 G CA 0.458 45.101 45.100 -0.762 0.000 0.840 69 G HN 0.624 nan 8.290 nan 0.000 0.505 70 H N 0.558 119.580 119.070 -0.079 0.000 3.224 70 H HA 0.155 4.711 4.556 0.000 0.000 0.265 70 H C 1.777 177.097 175.328 -0.014 0.000 1.461 70 H CA -0.254 55.789 56.048 -0.010 0.000 1.509 70 H CB 0.459 30.220 29.762 -0.002 0.000 1.686 70 H HN 0.217 nan 8.280 nan 0.000 0.514 71 L N 3.128 124.440 121.223 0.148 0.000 2.056 71 L HA -0.306 4.034 4.340 0.000 0.000 0.237 71 L C 2.026 179.002 176.870 0.177 0.000 1.106 71 L CA 1.812 56.765 54.840 0.189 0.000 0.829 71 L CB -0.656 41.519 42.059 0.192 0.000 0.924 71 L HN 0.452 nan 8.230 nan 0.000 0.447 72 L N 0.294 121.591 121.223 0.123 0.000 1.956 72 L HA -0.301 4.039 4.340 0.000 0.000 0.216 72 L C 2.777 179.680 176.870 0.055 0.000 1.073 72 L CA 2.697 57.587 54.840 0.082 0.000 0.762 72 L CB -1.142 40.943 42.059 0.043 0.000 0.889 72 L HN 0.509 nan 8.230 nan 0.000 0.433 73 K N -0.703 119.710 120.400 0.021 0.000 1.991 73 K HA -0.190 4.130 4.320 0.000 0.000 0.212 73 K C 2.062 178.585 176.600 -0.127 0.000 1.049 73 K CA 2.152 58.406 56.287 -0.055 0.000 0.932 73 K CB -0.154 32.304 32.500 -0.069 0.000 0.717 73 K HN 0.244 nan 8.250 nan 0.000 0.441 74 S N 0.770 116.372 115.700 -0.163 0.000 2.390 74 S HA -0.304 4.166 4.470 0.000 0.000 0.234 74 S C 2.060 176.644 174.600 -0.026 0.000 1.063 74 S CA 1.647 59.701 58.200 -0.244 0.000 1.108 74 S CB -0.746 62.241 63.200 -0.356 0.000 0.975 74 S HN 0.602 nan 8.310 nan 0.000 0.442 75 A N 1.135 124.085 122.820 0.217 0.000 1.869 75 A HA -0.155 4.165 4.320 0.000 0.000 0.218 75 A C 2.395 180.070 177.584 0.153 0.000 1.203 75 A CA 2.217 54.449 52.037 0.324 0.000 0.638 75 A CB -1.270 17.878 19.000 0.248 0.000 0.831 75 A HN 0.363 nan 8.150 nan 0.000 0.450 76 V N 0.138 120.095 119.914 0.071 0.000 2.252 76 V HA -0.276 3.844 4.120 0.000 0.000 0.249 76 V C 2.570 178.675 176.094 0.018 0.000 1.056 76 V CA 2.256 64.580 62.300 0.040 0.000 1.022 76 V CB -0.915 30.911 31.823 0.005 0.000 0.641 76 V HN 0.548 nan 8.190 nan 0.000 0.445 77 E N -0.253 119.913 120.200 -0.057 0.000 2.171 77 E HA -0.251 4.099 4.350 0.000 0.000 0.197 77 E C 2.071 178.645 176.600 -0.044 0.000 0.997 77 E CA 1.455 57.798 56.400 -0.096 0.000 0.810 77 E CB -0.346 29.197 29.700 -0.261 0.000 0.738 77 E HN 0.476 nan 8.360 nan 0.000 0.467 78 L N 0.602 121.832 121.223 0.013 0.000 2.044 78 L HA -0.012 4.328 4.340 0.000 0.000 0.205 78 L C 2.217 179.160 176.870 0.121 0.000 1.075 78 L CA 2.104 56.974 54.840 0.049 0.000 0.747 78 L CB -1.024 41.156 42.059 0.203 0.000 0.903 78 L HN 0.006 nan 8.230 nan 0.000 0.435 79 A N 0.089 123.041 122.820 0.219 0.000 1.892 79 A HA -0.269 4.051 4.320 0.000 0.000 0.218 79 A C 2.584 180.299 177.584 0.217 0.000 1.188 79 A CA 3.174 55.391 52.037 0.301 0.000 0.631 79 A CB -1.200 17.906 19.000 0.178 0.000 0.822 79 A HN 0.502 nan 8.150 nan 0.000 0.447 80 K N -0.184 120.270 120.400 0.091 0.000 2.032 80 K HA -0.312 4.008 4.320 0.000 0.000 0.218 80 K C 1.594 178.201 176.600 0.012 0.000 1.054 80 K CA 2.336 58.649 56.287 0.042 0.000 0.941 80 K CB -1.680 30.820 32.500 -0.001 0.000 0.720 80 K HN 0.526 nan 8.250 nan 0.000 0.449 81 D N -1.555 118.792 120.400 -0.090 0.000 2.332 81 D HA -0.158 4.482 4.640 0.000 0.000 0.209 81 D C 1.537 177.671 176.300 -0.277 0.000 0.988 81 D CA 0.890 54.744 54.000 -0.244 0.000 0.912 81 D CB -0.072 40.465 40.800 -0.438 0.000 0.899 81 D HN 0.744 nan 8.370 nan 0.000 0.477 82 W N -0.162 121.143 121.300 0.008 0.000 2.735 82 W HA 0.195 4.855 4.660 -0.000 0.000 0.264 82 W C 1.517 178.039 176.519 0.004 0.000 1.233 82 W CA -0.269 57.080 57.345 0.007 0.000 1.408 82 W CB -0.101 29.364 29.460 0.008 0.000 1.038 82 W HN -0.094 nan 8.180 nan 0.000 0.603 83 R N 1.018 121.645 120.500 0.213 0.000 2.423 83 R HA 0.025 4.365 4.340 0.000 0.000 0.248 83 R C 1.031 177.373 176.300 0.071 0.000 1.019 83 R CA 0.345 56.520 56.100 0.126 0.000 1.119 83 R CB -0.086 30.276 30.300 0.104 0.000 1.176 83 R HN -0.058 nan 8.270 nan 0.000 0.526 84 T N -3.494 111.094 114.554 0.055 0.000 2.852 84 T HA 0.118 4.468 4.350 0.000 0.000 0.281 84 T C 0.700 175.417 174.700 0.029 0.000 0.993 84 T CA -0.676 61.439 62.100 0.025 0.000 0.933 84 T CB 0.964 69.831 68.868 -0.002 0.000 1.187 84 T HN -0.098 nan 8.240 nan 0.000 0.559 85 D N -0.999 119.410 120.400 0.016 0.000 2.234 85 D HA 0.109 4.749 4.640 0.000 0.000 0.205 85 D C 1.764 178.074 176.300 0.016 0.000 0.962 85 D CA 0.558 54.567 54.000 0.016 0.000 0.855 85 D CB 0.016 40.821 40.800 0.009 0.000 0.951 85 D HN 0.462 nan 8.370 nan 0.000 0.500 86 R N 0.432 120.938 120.500 0.009 0.000 0.619 86 R HA 0.518 4.858 4.340 0.000 0.000 0.051 86 R C -0.581 175.732 176.300 0.021 0.000 0.553 86 R CA 0.392 56.495 56.100 0.006 0.000 2.162 86 R CB 0.134 30.427 30.300 -0.011 0.000 0.537 86 R HN 0.088 nan 8.270 nan 0.000 0.796 87 A N -0.546 122.281 122.820 0.011 0.000 2.581 87 A HA 0.336 4.656 4.320 0.000 0.000 0.294 87 A C -1.102 176.479 177.584 -0.004 0.000 1.035 87 A CA -0.651 51.411 52.037 0.043 0.000 0.684 87 A CB 0.914 19.951 19.000 0.061 0.000 1.282 87 A HN 0.528 nan 8.150 nan 0.000 0.417 88 L N 0.884 122.125 121.223 0.031 0.000 3.358 88 L HA 0.415 4.755 4.340 0.000 0.000 0.301 88 L C 0.131 177.126 176.870 0.209 0.000 1.276 88 L CA -0.212 54.565 54.840 -0.104 0.000 1.028 88 L CB -0.244 41.354 42.059 -0.769 0.000 1.421 88 L HN 0.982 nan 8.230 nan 0.000 0.604 89 R N 0.785 121.426 120.500 0.235 0.000 1.070 89 R HA -0.187 4.153 4.340 0.000 0.000 0.423 89 R C -0.047 176.456 176.300 0.339 0.000 1.363 89 R CA 1.117 57.356 56.100 0.232 0.000 1.323 89 R CB -0.403 29.998 30.300 0.169 0.000 3.683 89 R HN 0.294 nan 8.270 nan 0.000 0.499 90 K N 2.561 123.052 120.400 0.152 0.000 2.298 90 K HA 0.425 4.745 4.320 0.000 0.000 0.280 90 K C -0.353 176.270 176.600 0.038 0.000 1.032 90 K CA -0.138 56.164 56.287 0.026 0.000 0.958 90 K CB 0.665 33.153 32.500 -0.021 0.000 0.978 90 K HN 0.314 nan 8.250 nan 0.000 0.472 91 L N 2.897 124.094 121.223 -0.043 0.000 2.318 91 L HA 0.257 4.597 4.340 0.000 0.000 0.277 91 L C 0.333 177.170 176.870 -0.055 0.000 1.008 91 L CA -0.420 54.427 54.840 0.011 0.000 0.846 91 L CB 1.795 43.920 42.059 0.111 0.000 1.220 91 L HN 0.795 nan 8.230 nan 0.000 0.423 92 E N 3.890 124.074 120.200 -0.026 0.000 3.603 92 E HA 0.207 4.557 4.350 0.000 0.000 0.281 92 E C -0.096 176.488 176.600 -0.026 0.000 1.407 92 E CA 0.122 56.500 56.400 -0.036 0.000 1.463 92 E CB -0.039 29.647 29.700 -0.025 0.000 1.211 92 E HN 0.559 nan 8.360 nan 0.000 0.440 93 A N 0.479 123.278 122.820 -0.035 0.000 2.564 93 A HA 0.769 5.089 4.320 0.000 0.000 0.291 93 A C -0.850 176.720 177.584 -0.022 0.000 1.102 93 A CA -0.755 51.280 52.037 -0.004 0.000 0.660 93 A CB 1.448 20.475 19.000 0.045 0.000 1.283 93 A HN 0.171 nan 8.150 nan 0.000 0.430 94 M N 0.258 119.865 119.600 0.012 0.000 2.575 94 M HA 0.598 5.078 4.480 0.000 0.000 0.284 94 M C -1.480 174.843 176.300 0.038 0.000 1.253 94 M CA -0.321 54.974 55.300 -0.009 0.000 0.861 94 M CB 2.230 34.808 32.600 -0.038 0.000 1.733 94 M HN 0.569 nan 8.290 nan 0.000 0.462 95 L N 1.700 122.921 121.223 -0.003 0.000 2.354 95 L HA 0.688 5.028 4.340 0.000 0.000 0.264 95 L C -1.285 175.544 176.870 -0.069 0.000 1.008 95 L CA -0.858 53.983 54.840 0.001 0.000 0.819 95 L CB 2.810 44.844 42.059 -0.041 0.000 1.339 95 L HN 0.635 nan 8.230 nan 0.000 0.420 96 I N 2.747 123.277 120.570 -0.067 0.000 2.439 96 I HA 0.352 4.522 4.170 0.000 0.000 0.283 96 I C -0.664 175.396 176.117 -0.093 0.000 1.023 96 I CA -0.729 60.519 61.300 -0.086 0.000 1.100 96 I CB 1.988 39.944 38.000 -0.073 0.000 1.238 96 I HN 0.236 nan 8.210 nan 0.000 0.445 97 V N 3.353 123.183 119.914 -0.141 0.000 2.628 97 V HA 1.032 5.152 4.120 0.000 0.000 0.306 97 V C -0.354 175.721 176.094 -0.032 0.000 1.045 97 V CA -0.459 61.766 62.300 -0.125 0.000 0.905 97 V CB 1.598 33.191 31.823 -0.384 0.000 0.997 97 V HN 0.783 nan 8.190 nan 0.000 0.436 98 A N 3.287 126.127 122.820 0.033 0.000 2.555 98 A HA 0.801 5.121 4.320 0.000 0.000 0.297 98 A C -1.214 176.418 177.584 0.080 0.000 1.060 98 A CA -0.251 51.815 52.037 0.049 0.000 0.710 98 A CB 1.735 20.747 19.000 0.021 0.000 1.282 98 A HN 1.235 nan 8.150 nan 0.000 0.399 99 D N 1.141 121.595 120.400 0.088 0.000 2.654 99 D HA 0.632 5.272 4.640 0.000 0.000 0.255 99 D C 1.122 177.465 176.300 0.071 0.000 1.101 99 D CA 0.242 54.298 54.000 0.094 0.000 1.116 99 D CB 0.104 40.979 40.800 0.125 0.000 1.348 99 D HN 0.601 nan 8.370 nan 0.000 0.609 100 E N -0.517 119.724 120.200 0.068 0.000 2.108 100 E HA -0.242 4.108 4.350 0.000 0.000 0.203 100 E C 2.057 178.686 176.600 0.048 0.000 1.022 100 E CA 3.617 60.049 56.400 0.053 0.000 0.823 100 E CB -1.439 28.291 29.700 0.050 0.000 0.744 100 E HN 0.737 nan 8.360 nan 0.000 0.456 101 K N -0.006 120.427 120.400 0.056 0.000 2.242 101 K HA 0.197 4.517 4.320 0.000 0.000 0.200 101 K C 1.312 177.938 176.600 0.043 0.000 1.050 101 K CA 1.032 57.348 56.287 0.047 0.000 0.981 101 K CB 0.419 32.950 32.500 0.050 0.000 0.795 101 K HN 0.430 nan 8.250 nan 0.000 0.477 102 E N -1.024 119.208 120.200 0.053 0.000 2.355 102 E HA 0.569 4.919 4.350 0.000 0.000 0.261 102 E C -1.301 175.323 176.600 0.039 0.000 0.943 102 E CA -0.789 55.639 56.400 0.045 0.000 0.806 102 E CB 1.908 31.641 29.700 0.056 0.000 1.286 102 E HN 0.103 nan 8.360 nan 0.000 0.424 103 S N 0.719 116.433 115.700 0.024 0.000 2.689 103 S HA 0.543 5.013 4.470 0.000 0.000 0.274 103 S C -1.620 172.978 174.600 -0.004 0.000 1.176 103 S CA -0.496 57.709 58.200 0.008 0.000 1.014 103 S CB 0.269 63.470 63.200 0.002 0.000 1.071 103 S HN 0.264 nan 8.310 nan 0.000 0.478 104 L N 3.693 124.904 121.223 -0.021 0.000 2.277 104 L HA 0.768 5.108 4.340 0.000 0.000 0.254 104 L C -0.837 175.991 176.870 -0.070 0.000 1.044 104 L CA -0.709 54.109 54.840 -0.037 0.000 0.842 104 L CB 1.974 44.015 42.059 -0.029 0.000 1.422 104 L HN 0.758 nan 8.230 nan 0.000 0.422 105 I N 1.420 121.948 120.570 -0.069 0.000 2.512 105 I HA 0.544 4.714 4.170 0.000 0.000 0.287 105 I C -1.507 174.561 176.117 -0.082 0.000 1.069 105 I CA -0.266 60.985 61.300 -0.081 0.000 1.056 105 I CB 1.249 39.212 38.000 -0.063 0.000 1.229 105 I HN 0.414 nan 8.210 nan 0.000 0.429 106 I N 6.161 126.670 120.570 -0.103 0.000 2.530 106 I HA 0.470 4.640 4.170 0.000 0.000 0.297 106 I C 0.051 176.114 176.117 -0.090 0.000 1.011 106 I CA -0.559 60.692 61.300 -0.082 0.000 1.107 106 I CB 2.311 40.260 38.000 -0.085 0.000 1.285 106 I HN 0.527 nan 8.210 nan 0.000 0.436 107 T N 0.417 114.894 114.554 -0.128 0.000 2.940 107 T HA 0.412 4.762 4.350 0.000 0.000 0.288 107 T C 1.050 175.520 174.700 -0.384 0.000 1.033 107 T CA -0.421 61.563 62.100 -0.194 0.000 1.033 107 T CB 1.810 70.565 68.868 -0.188 0.000 1.079 107 T HN 0.742 nan 8.240 nan 0.000 0.496 108 G N 0.709 109.274 108.800 -0.392 0.000 2.448 108 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 108 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 108 G C 1.328 175.533 174.900 -1.158 0.000 1.127 108 G CA 0.877 45.600 45.100 -0.628 0.000 0.766 108 G HN 0.979 nan 8.290 nan 0.000 0.552 109 I N -2.164 117.947 120.570 -0.766 0.000 3.001 109 I HA 0.325 4.495 4.170 0.000 0.000 0.268 109 I C 1.226 176.863 176.117 -0.800 0.000 1.267 109 I CA 0.554 61.442 61.300 -0.687 0.000 1.472 109 I CB -0.353 37.455 38.000 -0.321 0.000 1.089 109 I HN 0.201 nan 8.210 nan 0.000 0.468 110 G N 3.163 111.458 108.800 -0.841 0.000 2.956 110 G HA2 -0.087 3.873 3.960 0.000 0.000 0.263 110 G HA3 -0.087 3.873 3.960 0.000 0.000 0.263 110 G C -1.056 173.839 174.900 -0.008 0.000 1.090 110 G CA -0.047 44.901 45.100 -0.253 0.000 1.185 110 G HN 0.821 nan 8.290 nan 0.000 0.566 111 D N -1.577 118.800 120.400 -0.040 0.000 2.803 111 D HA 0.572 5.212 4.640 0.000 0.000 0.218 111 D C 0.029 176.325 176.300 -0.008 0.000 1.245 111 D CA -0.176 53.821 54.000 -0.005 0.000 0.821 111 D CB 1.276 42.056 40.800 -0.033 0.000 1.626 111 D HN 1.139 nan 8.370 nan 0.000 0.487 112 V N -1.343 118.578 119.914 0.011 0.000 2.834 112 V HA 0.946 5.066 4.120 0.000 0.000 0.313 112 V C -0.381 175.707 176.094 -0.010 0.000 1.060 112 V CA -0.729 61.574 62.300 0.004 0.000 0.989 112 V CB 1.701 33.539 31.823 0.025 0.000 1.041 112 V HN 0.546 nan 8.190 nan 0.000 0.459 113 V N 2.653 122.555 119.914 -0.019 0.000 2.777 113 V HA 0.415 4.535 4.120 0.000 0.000 0.306 113 V C -0.405 175.677 176.094 -0.019 0.000 1.112 113 V CA -0.493 61.795 62.300 -0.021 0.000 0.917 113 V CB 1.775 33.580 31.823 -0.030 0.000 1.018 113 V HN 1.060 nan 8.190 nan 0.000 0.426 114 Q N 3.885 123.678 119.800 -0.013 0.000 2.260 114 Q HA 0.468 4.808 4.340 0.000 0.000 0.238 114 Q C -2.343 173.649 176.000 -0.014 0.000 0.948 114 Q CA -1.583 54.214 55.803 -0.010 0.000 0.895 114 Q CB 1.421 30.157 28.738 -0.005 0.000 1.218 114 Q HN 0.476 nan 8.270 nan 0.000 0.470 115 P HA 0.088 nan 4.420 nan 0.000 0.275 115 P C -0.158 177.135 177.300 -0.012 0.000 1.266 115 P CA -0.022 63.069 63.100 -0.015 0.000 0.793 115 P CB 0.290 31.981 31.700 -0.015 0.000 1.074 116 E N -0.085 120.108 120.200 -0.012 0.000 4.471 116 E HA 0.274 4.624 4.350 0.000 0.000 0.438 116 E C 1.766 178.363 176.600 -0.006 0.000 1.497 116 E CA 0.736 57.131 56.400 -0.009 0.000 2.657 116 E CB -1.618 28.076 29.700 -0.009 0.000 1.488 116 E HN 0.511 nan 8.360 nan 0.000 0.743 117 E N 0.133 120.330 120.200 -0.005 0.000 2.208 117 E HA -0.079 4.271 4.350 0.000 0.000 0.193 117 E C 1.544 178.143 176.600 -0.002 0.000 0.988 117 E CA 1.619 58.017 56.400 -0.003 0.000 0.828 117 E CB -0.750 28.949 29.700 -0.002 0.000 0.763 117 E HN 0.708 nan 8.360 nan 0.000 0.478 118 D N -1.366 119.032 120.400 -0.004 0.000 2.363 118 D HA 0.045 4.685 4.640 0.000 0.000 0.220 118 D C 0.457 176.754 176.300 -0.004 0.000 0.994 118 D CA 0.529 54.527 54.000 -0.003 0.000 0.890 118 D CB -0.012 40.786 40.800 -0.004 0.000 0.906 118 D HN 0.197 nan 8.370 nan 0.000 0.530 119 Q N -0.649 119.147 119.800 -0.006 0.000 2.453 119 Q HA -0.128 4.212 4.340 0.000 0.000 0.330 119 Q C -1.221 174.772 176.000 -0.012 0.000 1.417 119 Q CA 0.688 56.487 55.803 -0.007 0.000 0.902 119 Q CB -1.384 27.353 28.738 -0.002 0.000 1.154 119 Q HN 0.611 nan 8.270 nan 0.000 0.395 120 I N 0.722 121.282 120.570 -0.017 0.000 2.533 120 I HA 0.520 4.690 4.170 0.000 0.000 0.290 120 I C -0.224 175.875 176.117 -0.030 0.000 1.056 120 I CA -0.900 60.386 61.300 -0.024 0.000 1.057 120 I CB 1.620 39.607 38.000 -0.021 0.000 1.240 120 I HN 0.059 nan 8.210 nan 0.000 0.423 121 L N 5.239 126.438 121.223 -0.039 0.000 2.388 121 L HA 0.919 5.259 4.340 0.000 0.000 0.264 121 L C -0.570 176.264 176.870 -0.059 0.000 0.998 121 L CA -0.656 54.156 54.840 -0.047 0.000 0.817 121 L CB 2.246 44.276 42.059 -0.048 0.000 1.338 121 L HN 0.703 nan 8.230 nan 0.000 0.414 122 A N 3.421 126.203 122.820 -0.063 0.000 2.488 122 A HA 0.903 5.223 4.320 0.000 0.000 0.298 122 A C -1.099 176.438 177.584 -0.078 0.000 1.044 122 A CA -0.444 51.548 52.037 -0.076 0.000 0.693 122 A CB 1.761 20.716 19.000 -0.075 0.000 1.272 122 A HN 0.716 nan 8.150 nan 0.000 0.402 123 I N -1.056 119.464 120.570 -0.083 0.000 3.074 123 I HA 0.989 5.159 4.170 0.000 0.000 0.310 123 I C 0.245 176.315 176.117 -0.077 0.000 1.153 123 I CA -0.471 60.783 61.300 -0.076 0.000 0.993 123 I CB 2.235 40.198 38.000 -0.062 0.000 1.237 123 I HN 1.979 nan 8.210 nan 0.000 0.443 124 G N 2.232 110.990 108.800 -0.069 0.000 2.525 124 G HA2 -0.092 3.868 3.960 0.000 0.000 0.685 124 G HA3 -0.092 3.868 3.960 0.000 0.000 0.685 124 G C 0.204 175.058 174.900 -0.077 0.000 1.290 124 G CA -0.081 44.984 45.100 -0.059 0.000 0.915 124 G HN 1.359 nan 8.290 nan 0.000 0.548 125 S N -1.051 114.621 115.700 -0.046 0.000 2.368 125 S HA 0.143 4.613 4.470 0.000 0.000 0.224 125 S C 2.160 176.671 174.600 -0.148 0.000 1.029 125 S CA 2.055 60.229 58.200 -0.043 0.000 0.988 125 S CB -0.226 63.021 63.200 0.080 0.000 0.838 125 S HN 2.174 nan 8.310 nan 0.000 0.462 126 G N 0.400 109.137 108.800 -0.104 0.000 3.440 126 G HA2 0.492 4.452 3.960 0.000 0.000 0.263 126 G HA3 0.492 4.452 3.960 0.000 0.000 0.263 126 G C 0.884 175.639 174.900 -0.243 0.000 1.236 126 G CA 0.077 45.058 45.100 -0.198 0.000 0.927 126 G HN 0.556 nan 8.290 nan 0.000 0.530 127 G N 1.742 110.391 108.800 -0.251 0.000 2.484 127 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 127 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 127 G C 1.660 176.455 174.900 -0.175 0.000 1.219 127 G CA 0.778 45.773 45.100 -0.175 0.000 0.791 127 G HN 0.421 nan 8.290 nan 0.000 0.550 128 N N 0.304 118.855 118.700 -0.249 0.000 2.132 128 N HA -0.162 4.578 4.740 0.000 0.000 0.191 128 N C 1.905 177.403 175.510 -0.019 0.000 1.015 128 N CA 1.450 54.411 53.050 -0.148 0.000 0.864 128 N CB -0.512 37.875 38.487 -0.168 0.000 1.006 128 N HN 0.618 nan 8.380 nan 0.000 0.430 129 Y N 1.447 121.739 120.300 -0.013 0.000 2.062 129 Y HA -0.195 4.355 4.550 0.000 0.000 0.272 129 Y C 2.813 178.699 175.900 -0.024 0.000 1.117 129 Y CA 0.621 58.713 58.100 -0.013 0.000 1.095 129 Y CB -0.598 37.858 38.460 -0.007 0.000 0.985 129 Y HN 0.027 nan 8.280 nan 0.000 0.479 130 A N 0.384 123.276 122.820 0.121 0.000 1.985 130 A HA -0.305 4.015 4.320 0.000 0.000 0.223 130 A C 2.135 179.721 177.584 0.004 0.000 1.189 130 A CA 2.263 54.313 52.037 0.022 0.000 0.658 130 A CB -1.228 17.745 19.000 -0.044 0.000 0.820 130 A HN 0.516 nan 8.150 nan 0.000 0.464 131 L N -0.128 121.094 121.223 -0.002 0.000 1.948 131 L HA -0.116 4.224 4.340 0.000 0.000 0.212 131 L C 2.544 179.421 176.870 0.012 0.000 1.074 131 L CA 2.781 57.615 54.840 -0.009 0.000 0.753 131 L CB -1.096 40.949 42.059 -0.023 0.000 0.888 131 L HN 0.320 nan 8.230 nan 0.000 0.432 132 S N 0.260 115.983 115.700 0.038 0.000 2.393 132 S HA -0.361 4.109 4.470 0.000 0.000 0.235 132 S C 2.051 176.669 174.600 0.030 0.000 1.061 132 S CA 1.829 60.055 58.200 0.042 0.000 1.129 132 S CB -1.159 62.086 63.200 0.074 0.000 1.011 132 S HN 0.748 nan 8.310 nan 0.000 0.436 133 A N 1.857 124.700 122.820 0.037 0.000 1.859 133 A HA -0.084 4.236 4.320 0.000 0.000 0.218 133 A C 2.456 180.046 177.584 0.010 0.000 1.209 133 A CA 2.448 54.498 52.037 0.023 0.000 0.639 133 A CB -1.552 17.463 19.000 0.025 0.000 0.835 133 A HN 0.639 nan 8.150 nan 0.000 0.450 134 A N -0.632 122.188 122.820 0.000 0.000 1.903 134 A HA -0.261 4.059 4.320 0.000 0.000 0.219 134 A C 2.261 179.844 177.584 -0.003 0.000 1.191 134 A CA 1.927 53.959 52.037 -0.008 0.000 0.638 134 A CB -0.640 18.348 19.000 -0.021 0.000 0.823 134 A HN 0.559 nan 8.150 nan 0.000 0.451 135 R N -0.773 119.727 120.500 -0.001 0.000 2.096 135 R HA -0.180 4.160 4.340 0.000 0.000 0.240 135 R C 2.537 178.839 176.300 0.004 0.000 1.139 135 R CA 1.424 57.525 56.100 0.001 0.000 0.952 135 R CB -0.708 29.593 30.300 0.002 0.000 0.854 135 R HN 0.567 nan 8.270 nan 0.000 0.436 136 A N 1.266 124.090 122.820 0.007 0.000 1.851 136 A HA -0.164 4.156 4.320 0.000 0.000 0.216 136 A C 2.077 179.665 177.584 0.007 0.000 1.195 136 A CA 1.317 53.359 52.037 0.007 0.000 0.622 136 A CB -0.509 18.497 19.000 0.009 0.000 0.831 136 A HN 0.115 nan 8.150 nan 0.000 0.444 137 L N -0.367 120.860 121.223 0.007 0.000 2.265 137 L HA -0.097 4.243 4.340 0.000 0.000 0.215 137 L C 2.333 179.208 176.870 0.008 0.000 1.117 137 L CA 1.080 55.925 54.840 0.009 0.000 0.782 137 L CB -0.684 41.380 42.059 0.010 0.000 0.914 137 L HN 0.221 nan 8.230 nan 0.000 0.441 138 V N -1.286 118.631 119.914 0.005 0.000 2.599 138 V HA -0.118 4.002 4.120 0.000 0.000 0.245 138 V C 2.193 178.290 176.094 0.005 0.000 1.046 138 V CA 1.003 63.306 62.300 0.005 0.000 1.065 138 V CB -0.284 31.540 31.823 0.002 0.000 0.703 138 V HN 0.426 nan 8.190 nan 0.000 0.464 139 E N 0.543 120.746 120.200 0.005 0.000 2.216 139 E HA -0.046 4.304 4.350 0.000 0.000 0.192 139 E C 0.725 177.328 176.600 0.005 0.000 0.988 139 E CA 0.689 57.092 56.400 0.004 0.000 0.834 139 E CB 0.024 29.727 29.700 0.004 0.000 0.772 139 E HN 0.524 nan 8.360 nan 0.000 0.479 140 N N 0.549 119.252 118.700 0.006 0.000 2.401 140 N HA 0.051 4.791 4.740 0.000 0.000 0.264 140 N C -0.703 174.812 175.510 0.007 0.000 1.238 140 N CA 0.225 53.279 53.050 0.006 0.000 0.889 140 N CB 1.626 40.116 38.487 0.006 0.000 1.196 140 N HN -0.020 nan 8.380 nan 0.000 0.511 141 T N -0.945 113.613 114.554 0.008 0.000 3.003 141 T HA 0.078 4.428 4.350 0.000 0.000 0.354 141 T C -1.317 173.389 174.700 0.010 0.000 1.651 141 T CA -0.454 61.651 62.100 0.009 0.000 1.103 141 T CB 1.016 69.891 68.868 0.011 0.000 1.450 141 T HN -0.157 nan 8.240 nan 0.000 0.484 142 E N 3.320 123.527 120.200 0.011 0.000 2.351 142 E HA 0.247 4.597 4.350 0.000 0.000 0.236 142 E C 0.294 176.902 176.600 0.014 0.000 1.341 142 E CA -0.121 56.286 56.400 0.011 0.000 1.579 142 E CB -0.138 29.567 29.700 0.009 0.000 1.393 142 E HN 0.532 nan 8.360 nan 0.000 0.438 143 L N 0.844 122.077 121.223 0.017 0.000 2.417 143 L HA 0.077 4.417 4.340 0.000 0.000 0.268 143 L C 0.957 177.844 176.870 0.028 0.000 1.158 143 L CA -0.171 54.683 54.840 0.023 0.000 0.819 143 L CB 0.998 43.071 42.059 0.025 0.000 1.112 143 L HN 0.061 nan 8.230 nan 0.000 0.458 144 S N 1.800 117.522 115.700 0.037 0.000 2.560 144 S HA 0.122 4.592 4.470 0.000 0.000 0.284 144 S C 1.119 175.757 174.600 0.064 0.000 1.327 144 S CA 0.068 58.298 58.200 0.049 0.000 1.055 144 S CB 1.275 64.508 63.200 0.056 0.000 0.868 144 S HN 0.708 nan 8.310 nan 0.000 0.506 145 A N 4.935 127.792 122.820 0.061 0.000 1.849 145 A HA -0.191 4.129 4.320 0.000 0.000 0.217 145 A C 2.181 179.809 177.584 0.074 0.000 1.202 145 A CA 2.095 54.164 52.037 0.053 0.000 0.629 145 A CB -1.638 17.390 19.000 0.047 0.000 0.834 145 A HN 1.100 nan 8.150 nan 0.000 0.447 146 H N 0.405 119.476 119.070 0.002 0.000 2.289 146 H HA -0.191 4.365 4.556 -0.000 0.000 0.294 146 H C 1.938 177.270 175.328 0.008 0.000 1.095 146 H CA 2.383 58.433 56.048 0.004 0.000 1.256 146 H CB -0.404 29.364 29.762 0.011 0.000 1.359 146 H HN 0.680 nan 8.280 nan 0.000 0.487 147 E N 0.309 120.676 120.200 0.277 0.000 2.070 147 E HA -0.173 4.177 4.350 0.000 0.000 0.197 147 E C 2.673 179.314 176.600 0.070 0.000 1.004 147 E CA 1.356 57.870 56.400 0.189 0.000 0.805 147 E CB -0.101 29.676 29.700 0.128 0.000 0.744 147 E HN 0.529 nan 8.360 nan 0.000 0.451 148 I N 1.004 121.598 120.570 0.039 0.000 2.118 148 I HA -0.310 3.860 4.170 0.000 0.000 0.241 148 I C 2.523 178.621 176.117 -0.032 0.000 1.070 148 I CA 1.063 62.367 61.300 0.006 0.000 1.327 148 I CB -0.583 37.418 38.000 0.001 0.000 1.034 148 I HN 0.009 nan 8.210 nan 0.000 0.405 149 V N 0.646 120.516 119.914 -0.073 0.000 2.231 149 V HA -0.334 3.786 4.120 0.000 0.000 0.250 149 V C 2.626 178.622 176.094 -0.163 0.000 1.058 149 V CA 2.145 64.359 62.300 -0.143 0.000 1.022 149 V CB -0.735 30.965 31.823 -0.206 0.000 0.640 149 V HN 0.466 nan 8.190 nan 0.000 0.445 150 E N 0.487 120.610 120.200 -0.129 0.000 2.048 150 E HA -0.320 4.030 4.350 0.000 0.000 0.202 150 E C 2.475 179.112 176.600 0.062 0.000 1.021 150 E CA 2.754 59.149 56.400 -0.008 0.000 0.825 150 E CB -0.273 29.482 29.700 0.091 0.000 0.756 150 E HN 0.657 nan 8.360 nan 0.000 0.454 151 K N 0.489 120.919 120.400 0.050 0.000 2.026 151 K HA -0.074 4.246 4.320 0.000 0.000 0.208 151 K C 2.396 179.017 176.600 0.034 0.000 1.048 151 K CA 1.790 58.115 56.287 0.063 0.000 0.929 151 K CB -1.065 31.462 32.500 0.046 0.000 0.713 151 K HN 0.166 nan 8.250 nan 0.000 0.439 152 S N 0.811 116.501 115.700 -0.017 0.000 2.382 152 S HA -0.013 4.457 4.470 0.000 0.000 0.228 152 S C 2.055 176.614 174.600 -0.068 0.000 1.027 152 S CA 1.225 59.407 58.200 -0.030 0.000 0.991 152 S CB -0.297 62.876 63.200 -0.045 0.000 0.823 152 S HN 0.434 nan 8.310 nan 0.000 0.469 153 L N 0.842 121.945 121.223 -0.201 0.000 2.017 153 L HA -0.146 4.194 4.340 0.000 0.000 0.208 153 L C 2.753 179.561 176.870 -0.104 0.000 1.073 153 L CA 1.357 55.946 54.840 -0.418 0.000 0.745 153 L CB -0.431 40.881 42.059 -1.245 0.000 0.894 153 L HN 0.270 nan 8.230 nan 0.000 0.432 154 R N 0.748 121.347 120.500 0.165 0.000 2.096 154 R HA -0.194 4.146 4.340 0.000 0.000 0.229 154 R C 2.360 178.759 176.300 0.164 0.000 1.134 154 R CA 1.924 58.237 56.100 0.355 0.000 0.917 154 R CB -0.408 30.059 30.300 0.278 0.000 0.832 154 R HN 0.167 nan 8.270 nan 0.000 0.430 155 I N 0.746 121.373 120.570 0.094 0.000 2.191 155 I HA -0.404 3.766 4.170 0.000 0.000 0.248 155 I C 2.516 178.667 176.117 0.057 0.000 1.061 155 I CA 1.750 63.082 61.300 0.053 0.000 1.329 155 I CB -0.516 37.505 38.000 0.035 0.000 1.024 155 I HN 0.448 nan 8.210 nan 0.000 0.423 156 A N 0.720 123.595 122.820 0.091 0.000 1.872 156 A HA -0.041 4.279 4.320 0.000 0.000 0.214 156 A C 2.458 180.135 177.584 0.154 0.000 1.187 156 A CA 1.585 53.718 52.037 0.160 0.000 0.614 156 A CB -1.384 17.698 19.000 0.137 0.000 0.826 156 A HN 0.459 nan 8.150 nan 0.000 0.442 157 G N -0.501 108.387 108.800 0.147 0.000 2.479 157 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 157 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 157 G C 0.978 175.942 174.900 0.106 0.000 1.115 157 G CA 1.259 46.457 45.100 0.164 0.000 0.757 157 G HN 0.444 nan 8.290 nan 0.000 0.560 158 D N -0.127 120.320 120.400 0.078 0.000 2.323 158 D HA 0.081 4.721 4.640 0.000 0.000 0.209 158 D C 2.374 178.662 176.300 -0.019 0.000 0.973 158 D CA 0.248 54.264 54.000 0.025 0.000 0.874 158 D CB 0.215 41.025 40.800 0.017 0.000 0.930 158 D HN 0.414 nan 8.370 nan 0.000 0.521 159 I N -0.569 119.982 120.570 -0.031 0.000 3.339 159 I HA 0.044 4.214 4.170 0.000 0.000 0.285 159 I C 0.936 177.037 176.117 -0.027 0.000 1.201 159 I CA -0.018 61.203 61.300 -0.130 0.000 1.434 159 I CB 0.611 38.358 38.000 -0.421 0.000 1.152 159 I HN -0.043 nan 8.210 nan 0.000 0.443 160 C N 2.346 121.711 119.300 0.108 0.000 2.369 160 C HA 0.286 4.746 4.460 0.000 0.000 0.358 160 C C 2.056 177.050 174.990 0.008 0.000 1.274 160 C CA -0.654 58.448 59.018 0.141 0.000 1.935 160 C CB 0.738 28.625 27.740 0.245 0.000 2.431 160 C HN 0.362 nan 8.230 nan 0.000 0.545 161 V N 2.821 122.647 119.914 -0.147 0.000 3.217 161 V HA 0.144 4.264 4.120 0.000 0.000 0.264 161 V C 0.952 176.848 176.094 -0.330 0.000 1.135 161 V CA 1.269 63.389 62.300 -0.300 0.000 1.142 161 V CB -0.991 30.530 31.823 -0.503 0.000 0.754 161 V HN 0.785 nan 8.190 nan 0.000 0.484 162 F N 1.103 121.088 119.950 0.057 0.000 2.668 162 F HA 0.471 4.998 4.527 0.000 0.000 0.297 162 F C 0.702 176.533 175.800 0.052 0.000 1.124 162 F CA -0.304 57.724 58.000 0.047 0.000 1.353 162 F CB -0.099 38.924 39.000 0.037 0.000 0.992 162 F HN 0.060 nan 8.300 nan 0.000 0.524 163 T N 0.563 115.229 114.554 0.185 0.000 2.921 163 T HA 0.306 4.656 4.350 0.000 0.000 0.297 163 T C -0.218 174.567 174.700 0.142 0.000 1.013 163 T CA -0.948 61.248 62.100 0.160 0.000 0.990 163 T CB 1.906 70.863 68.868 0.148 0.000 1.023 163 T HN 0.241 nan 8.240 nan 0.000 0.447 164 N N -0.002 118.794 118.700 0.159 0.000 2.643 164 N HA 0.452 5.192 4.740 0.000 0.000 0.305 164 N C 0.751 176.390 175.510 0.216 0.000 1.283 164 N CA -0.823 52.307 53.050 0.133 0.000 0.946 164 N CB 0.934 39.472 38.487 0.085 0.000 1.149 164 N HN 0.492 nan 8.380 nan 0.000 0.600 165 T N -4.307 110.265 114.554 0.031 0.000 3.054 165 T HA 0.094 4.444 4.350 0.000 0.000 0.255 165 T C 0.423 174.635 174.700 -0.813 0.000 1.035 165 T CA -0.318 61.598 62.100 -0.306 0.000 0.941 165 T CB -0.437 68.238 68.868 -0.321 0.000 1.026 165 T HN 0.427 nan 8.240 nan 0.000 0.533 166 N N 1.844 120.400 118.700 -0.240 0.000 2.402 166 N HA 0.195 4.935 4.740 0.000 0.000 0.259 166 N C -0.893 174.682 175.510 0.108 0.000 1.167 166 N CA -0.207 52.750 53.050 -0.156 0.000 0.949 166 N CB -0.118 38.349 38.487 -0.034 0.000 1.212 166 N HN 0.416 nan 8.380 nan 0.000 0.493 167 F N 0.655 120.599 119.950 -0.010 0.000 2.410 167 F HA 0.408 4.935 4.527 0.000 0.000 0.324 167 F C 0.799 176.582 175.800 -0.028 0.000 1.093 167 F CA -0.859 57.126 58.000 -0.025 0.000 1.028 167 F CB 1.521 40.502 39.000 -0.031 0.000 1.309 167 F HN 0.112 nan 8.300 nan 0.000 0.499 168 T N 1.931 116.586 114.554 0.169 0.000 3.143 168 T HA 0.538 4.888 4.350 0.000 0.000 0.312 168 T C -0.821 173.879 174.700 -0.001 0.000 0.986 168 T CA -0.488 61.648 62.100 0.059 0.000 1.024 168 T CB 1.210 70.081 68.868 0.005 0.000 1.030 168 T HN 0.307 nan 8.240 nan 0.000 0.448 169 I N 2.166 122.742 120.570 0.009 0.000 2.582 169 I HA 0.559 4.729 4.170 0.000 0.000 0.292 169 I C -0.670 175.448 176.117 0.000 0.000 1.066 169 I CA -0.964 60.309 61.300 -0.044 0.000 1.053 169 I CB 2.334 40.262 38.000 -0.120 0.000 1.241 169 I HN 0.405 nan 8.210 nan 0.000 0.421 170 E N 5.274 125.466 120.200 -0.013 0.000 2.256 170 E HA 0.360 4.710 4.350 0.000 0.000 0.268 170 E C -1.282 175.335 176.600 0.029 0.000 0.877 170 E CA -0.556 55.859 56.400 0.025 0.000 0.757 170 E CB 2.722 32.434 29.700 0.021 0.000 1.183 170 E HN 0.688 nan 8.360 nan 0.000 0.418 171 E N 2.309 122.550 120.200 0.067 0.000 2.263 171 E HA 0.568 4.918 4.350 0.000 0.000 0.264 171 E C -0.499 176.135 176.600 0.057 0.000 0.923 171 E CA -0.920 55.523 56.400 0.071 0.000 0.802 171 E CB 1.723 31.501 29.700 0.130 0.000 1.228 171 E HN 0.218 nan 8.360 nan 0.000 0.417 172 L N 2.947 124.199 121.223 0.049 0.000 2.335 172 L HA 0.335 4.675 4.340 0.000 0.000 0.268 172 L C -1.928 174.964 176.870 0.037 0.000 1.037 172 L CA -1.977 52.889 54.840 0.043 0.000 0.895 172 L CB 0.891 42.976 42.059 0.043 0.000 1.266 172 L HN 0.518 nan 8.230 nan 0.000 0.439 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.115 63.100 0.026 0.000 0.800 173 P CB 0.000 31.712 31.700 0.020 0.000 0.726