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 1ofh_1_H 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 0.000 174.731 174.700 0.051 0.000 1.109 1 T CA 0.000 62.142 62.100 0.069 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 T N 2.925 117.495 114.554 0.027 0.000 2.991 2 T HA 0.625 4.975 4.350 0.000 0.000 0.303 2 T C -1.144 173.526 174.700 -0.051 0.000 1.015 2 T CA -0.658 61.441 62.100 -0.001 0.000 1.007 2 T CB 0.859 69.746 68.868 0.031 0.000 1.034 2 T HN 0.434 nan 8.240 nan 0.000 0.446 3 I N 3.298 123.823 120.570 -0.076 0.000 2.447 3 I HA 0.595 4.765 4.170 0.000 0.000 0.287 3 I C -0.582 175.475 176.117 -0.100 0.000 1.023 3 I CA -0.909 60.326 61.300 -0.108 0.000 1.083 3 I CB 1.692 39.618 38.000 -0.123 0.000 1.245 3 I HN 0.375 nan 8.210 nan 0.000 0.434 4 V N 5.496 125.340 119.914 -0.116 0.000 2.735 4 V HA 0.706 4.826 4.120 0.000 0.000 0.310 4 V C -0.689 175.342 176.094 -0.105 0.000 1.061 4 V CA -0.195 62.041 62.300 -0.106 0.000 0.913 4 V CB 2.384 34.139 31.823 -0.114 0.000 1.005 4 V HN 0.836 nan 8.190 nan 0.000 0.428 5 S N 4.345 119.996 115.700 -0.082 0.000 2.557 5 S HA 0.850 5.321 4.470 0.000 0.000 0.291 5 S C -1.483 173.084 174.600 -0.055 0.000 1.116 5 S CA -0.449 57.709 58.200 -0.069 0.000 0.992 5 S CB 1.596 64.763 63.200 -0.055 0.000 1.028 5 S HN 0.772 nan 8.310 nan 0.000 0.484 6 V N 5.091 124.975 119.914 -0.050 0.000 2.709 6 V HA 0.617 4.737 4.120 0.000 0.000 0.308 6 V C -0.217 175.866 176.094 -0.019 0.000 1.062 6 V CA -0.900 61.379 62.300 -0.035 0.000 0.901 6 V CB 1.926 33.727 31.823 -0.038 0.000 1.003 6 V HN 0.871 nan 8.190 nan 0.000 0.425 7 R N 4.056 124.549 120.500 -0.011 0.000 2.343 7 R HA 0.794 5.134 4.340 0.000 0.000 0.320 7 R C -0.712 175.589 176.300 0.002 0.000 0.956 7 R CA -0.629 55.470 56.100 -0.001 0.000 0.836 7 R CB 1.210 31.510 30.300 -0.000 0.000 1.151 7 R HN 0.833 nan 8.270 nan 0.000 0.450 8 R N 3.488 123.993 120.500 0.008 0.000 2.579 8 R HA 0.131 4.471 4.340 0.000 0.000 0.260 8 R C -1.194 175.114 176.300 0.013 0.000 1.103 8 R CA -0.601 55.505 56.100 0.009 0.000 0.942 8 R CB 1.084 31.389 30.300 0.008 0.000 1.251 8 R HN 0.914 nan 8.270 nan 0.000 0.450 9 N N 2.023 120.729 118.700 0.011 0.000 2.696 9 N HA -0.198 4.542 4.740 0.000 0.000 0.256 9 N C 0.487 176.006 175.510 0.014 0.000 1.031 9 N CA 1.586 54.643 53.050 0.012 0.000 0.730 9 N CB -0.789 37.705 38.487 0.012 0.000 0.894 9 N HN 1.029 nan 8.380 nan 0.000 0.544 10 G N -1.397 107.412 108.800 0.015 0.000 2.187 10 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 10 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 10 G C -0.328 174.585 174.900 0.022 0.000 1.000 10 G CA 0.578 45.689 45.100 0.018 0.000 0.718 10 G HN 0.490 nan 8.290 nan 0.000 0.519 11 Q N -0.496 119.318 119.800 0.023 0.000 2.330 11 Q HA 0.606 4.946 4.340 0.000 0.000 0.269 11 Q C -0.452 175.564 176.000 0.027 0.000 1.022 11 Q CA -0.586 55.235 55.803 0.030 0.000 0.796 11 Q CB 2.658 31.417 28.738 0.035 0.000 1.271 11 Q HN 0.267 nan 8.270 nan 0.000 0.450 12 V N 2.510 122.441 119.914 0.029 0.000 2.448 12 V HA 0.601 4.721 4.120 0.000 0.000 0.295 12 V C -0.106 175.999 176.094 0.019 0.000 1.025 12 V CA -0.714 61.599 62.300 0.021 0.000 0.859 12 V CB 1.873 33.711 31.823 0.025 0.000 0.988 12 V HN 0.486 nan 8.190 nan 0.000 0.431 13 V N 4.701 124.614 119.914 -0.001 0.000 2.914 13 V HA 0.707 4.827 4.120 0.000 0.000 0.314 13 V C -0.659 175.406 176.094 -0.049 0.000 1.084 13 V CA -0.699 61.587 62.300 -0.023 0.000 0.963 13 V CB 2.502 34.298 31.823 -0.045 0.000 1.025 13 V HN 0.586 nan 8.190 nan 0.000 0.432 14 V N 1.968 121.843 119.914 -0.064 0.000 2.612 14 V HA 0.840 4.960 4.120 0.000 0.000 0.301 14 V C 0.227 176.253 176.094 -0.112 0.000 1.059 14 V CA -0.076 62.176 62.300 -0.080 0.000 0.886 14 V CB 1.735 33.528 31.823 -0.050 0.000 1.007 14 V HN 1.078 nan 8.190 nan 0.000 0.426 15 G N 2.101 110.810 108.800 -0.151 0.000 2.569 15 G HA2 0.902 4.862 3.960 0.000 0.000 0.300 15 G HA3 0.902 4.862 3.960 0.000 0.000 0.300 15 G C -0.508 174.288 174.900 -0.174 0.000 1.269 15 G CA -0.405 44.587 45.100 -0.180 0.000 0.959 15 G HN 1.152 nan 8.290 nan 0.000 0.478 16 G N -0.314 108.402 108.800 -0.141 0.000 2.673 16 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 16 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 16 G C -1.036 173.895 174.900 0.052 0.000 1.450 16 G CA -0.441 44.602 45.100 -0.096 0.000 0.837 16 G HN 0.783 nan 8.290 nan 0.000 0.505 17 D N -0.968 119.497 120.400 0.108 0.000 2.447 17 D HA 0.474 5.114 4.640 0.000 0.000 0.265 17 D C 0.797 177.154 176.300 0.095 0.000 1.250 17 D CA 0.060 54.198 54.000 0.230 0.000 1.046 17 D CB 1.774 42.700 40.800 0.211 0.000 1.095 17 D HN 0.740 nan 8.370 nan 0.000 0.555 18 G N -1.052 107.791 108.800 0.072 0.000 3.839 18 G HA2 0.025 3.985 3.960 0.000 0.000 0.286 18 G HA3 0.025 3.985 3.960 0.000 0.000 0.286 18 G C 0.197 175.121 174.900 0.040 0.000 1.005 18 G CA -0.320 44.802 45.100 0.036 0.000 0.824 18 G HN 0.523 nan 8.290 nan 0.000 0.489 19 Q N 1.145 120.979 119.800 0.056 0.000 2.288 19 Q HA 0.486 4.826 4.340 0.000 0.000 0.258 19 Q C -1.087 174.960 176.000 0.078 0.000 0.957 19 Q CA -0.163 55.680 55.803 0.067 0.000 0.919 19 Q CB 1.427 30.217 28.738 0.087 0.000 1.185 19 Q HN -0.006 nan 8.270 nan 0.000 0.408 20 V N 3.655 123.613 119.914 0.073 0.000 2.417 20 V HA 0.434 4.554 4.120 0.000 0.000 0.291 20 V C -0.735 175.404 176.094 0.075 0.000 1.024 20 V CA -0.549 61.793 62.300 0.071 0.000 0.861 20 V CB 1.801 33.661 31.823 0.062 0.000 0.985 20 V HN 0.842 nan 8.190 nan 0.000 0.436 21 S N 5.730 121.473 115.700 0.072 0.000 2.521 21 S HA 0.759 5.229 4.470 0.000 0.000 0.295 21 S C -0.962 173.664 174.600 0.042 0.000 1.098 21 S CA -0.628 57.626 58.200 0.090 0.000 0.999 21 S CB 1.812 65.128 63.200 0.194 0.000 1.034 21 S HN 0.394 nan 8.310 nan 0.000 0.483 22 L N 3.224 124.480 121.223 0.054 0.000 2.301 22 L HA 0.646 4.987 4.340 0.000 0.000 0.278 22 L C 1.086 177.987 176.870 0.053 0.000 1.022 22 L CA 0.739 55.599 54.840 0.033 0.000 0.854 22 L CB 0.072 42.148 42.059 0.028 0.000 1.226 22 L HN 1.093 nan 8.230 nan 0.000 0.429 23 G N 3.629 112.452 108.800 0.039 0.000 2.556 23 G HA2 -0.373 3.588 3.960 0.000 0.000 0.283 23 G HA3 -0.373 3.588 3.960 0.000 0.000 0.283 23 G C 0.657 175.662 174.900 0.175 0.000 1.177 23 G CA 0.551 45.694 45.100 0.072 0.000 0.978 23 G HN 0.639 nan 8.290 nan 0.000 0.554 24 N N 1.482 120.281 118.700 0.166 0.000 2.251 24 N HA 0.373 5.113 4.740 0.000 0.000 0.217 24 N C 0.253 175.838 175.510 0.125 0.000 1.124 24 N CA 0.596 53.764 53.050 0.196 0.000 0.843 24 N CB 0.541 39.099 38.487 0.118 0.000 1.024 24 N HN 0.830 nan 8.380 nan 0.000 0.501 25 T N -2.751 111.872 114.554 0.115 0.000 2.932 25 T HA 0.554 4.904 4.350 0.000 0.000 0.289 25 T C -0.221 174.533 174.700 0.089 0.000 1.039 25 T CA -0.735 61.410 62.100 0.076 0.000 1.024 25 T CB 2.182 71.081 68.868 0.051 0.000 1.090 25 T HN -0.320 nan 8.240 nan 0.000 0.496 26 V N 3.089 123.042 119.914 0.064 0.000 2.398 26 V HA 0.350 4.470 4.120 0.000 0.000 0.286 26 V C 0.987 177.108 176.094 0.044 0.000 1.026 26 V CA -0.750 61.589 62.300 0.065 0.000 0.868 26 V CB 1.291 33.146 31.823 0.054 0.000 0.982 26 V HN 1.080 nan 8.190 nan 0.000 0.443 27 M N 4.179 123.806 119.600 0.044 0.000 2.224 27 M HA 0.259 4.740 4.480 0.000 0.000 0.253 27 M C 0.920 177.236 176.300 0.027 0.000 1.115 27 M CA 1.318 56.637 55.300 0.031 0.000 1.168 27 M CB 0.332 32.949 32.600 0.028 0.000 1.288 27 M HN 0.520 nan 8.290 nan 0.000 0.446 28 K N -0.578 119.841 120.400 0.032 0.000 2.267 28 K HA 0.442 4.763 4.320 0.000 0.000 0.246 28 K C -0.045 176.573 176.600 0.031 0.000 0.954 28 K CA -0.172 56.132 56.287 0.028 0.000 0.824 28 K CB 1.821 34.339 32.500 0.030 0.000 1.167 28 K HN 0.315 nan 8.250 nan 0.000 0.431 29 G N 1.451 110.263 108.800 0.020 0.000 3.274 29 G HA2 -0.011 3.949 3.960 0.000 0.000 0.250 29 G HA3 -0.011 3.949 3.960 0.000 0.000 0.250 29 G C -0.008 174.895 174.900 0.005 0.000 1.024 29 G CA -0.236 44.873 45.100 0.014 0.000 0.840 29 G HN 0.753 nan 8.290 nan 0.000 0.522 30 N N 0.115 118.823 118.700 0.012 0.000 2.338 30 N HA 0.488 5.228 4.740 0.000 0.000 0.251 30 N C 0.478 176.003 175.510 0.025 0.000 1.199 30 N CA -0.076 52.980 53.050 0.010 0.000 0.879 30 N CB 0.786 39.276 38.487 0.006 0.000 1.159 30 N HN 0.146 nan 8.380 nan 0.000 0.514 31 A N 1.049 123.891 122.820 0.036 0.000 2.407 31 A HA 0.372 4.692 4.320 0.000 0.000 0.248 31 A C 0.208 177.811 177.584 0.031 0.000 1.082 31 A CA -0.485 51.584 52.037 0.054 0.000 0.785 31 A CB 0.333 19.380 19.000 0.078 0.000 1.020 31 A HN 0.420 nan 8.150 nan 0.000 0.489 32 R N 1.908 122.432 120.500 0.040 0.000 2.204 32 R HA 0.220 4.560 4.340 0.000 0.000 0.341 32 R C -0.128 176.100 176.300 -0.119 0.000 1.035 32 R CA -0.240 55.852 56.100 -0.013 0.000 0.887 32 R CB 0.992 31.305 30.300 0.022 0.000 1.114 32 R HN 0.725 nan 8.270 nan 0.000 0.473 33 K N 0.970 121.195 120.400 -0.290 0.000 2.404 33 K HA 0.127 4.447 4.320 0.000 0.000 0.194 33 K C 0.108 176.171 176.600 -0.896 0.000 1.023 33 K CA 0.306 56.116 56.287 -0.795 0.000 1.094 33 K CB 0.793 32.935 32.500 -0.597 0.000 0.841 33 K HN 0.186 nan 8.250 nan 0.000 0.523 34 V N 1.873 121.546 119.914 -0.401 0.000 2.540 34 V HA 0.394 4.514 4.120 0.000 0.000 0.302 34 V C -0.353 175.689 176.094 -0.087 0.000 1.035 34 V CA -0.916 61.246 62.300 -0.230 0.000 0.873 34 V CB 1.743 33.484 31.823 -0.136 0.000 0.992 34 V HN 0.151 nan 8.190 nan 0.000 0.428 35 R N 3.030 123.540 120.500 0.016 0.000 2.799 35 R HA 0.681 5.021 4.340 0.000 0.000 0.270 35 R C -1.060 175.356 176.300 0.193 0.000 1.010 35 R CA -1.135 55.027 56.100 0.103 0.000 0.916 35 R CB 2.804 33.160 30.300 0.094 0.000 1.228 35 R HN 0.577 nan 8.270 nan 0.000 0.469 36 R N 0.934 121.547 120.500 0.188 0.000 2.474 36 R HA 0.532 4.872 4.340 0.000 0.000 0.295 36 R C -0.366 176.068 176.300 0.223 0.000 0.980 36 R CA -0.510 55.700 56.100 0.183 0.000 0.934 36 R CB 1.020 31.396 30.300 0.126 0.000 1.101 36 R HN 0.307 nan 8.270 nan 0.000 0.469 37 L N 1.139 122.488 121.223 0.210 0.000 2.235 37 L HA 0.378 4.718 4.340 0.000 0.000 0.260 37 L C -0.114 176.875 176.870 0.199 0.000 1.025 37 L CA -1.181 53.769 54.840 0.184 0.000 0.836 37 L CB 0.687 42.839 42.059 0.156 0.000 1.395 37 L HN 0.641 nan 8.230 nan 0.000 0.443 38 Y N 3.404 123.708 120.300 0.006 0.000 2.986 38 Y HA -0.401 4.149 4.550 0.000 0.000 0.200 38 Y C 0.861 176.765 175.900 0.007 0.000 1.324 38 Y CA 0.913 59.006 58.100 -0.012 0.000 0.825 38 Y CB -0.934 37.509 38.460 -0.028 0.000 1.251 38 Y HN 0.799 nan 8.280 nan 0.000 0.413 39 N N -0.586 118.033 118.700 -0.134 0.000 2.927 39 N HA -0.241 4.500 4.740 0.000 0.000 0.215 39 N C 1.015 176.506 175.510 -0.032 0.000 0.868 39 N CA 2.128 55.090 53.050 -0.146 0.000 1.075 39 N CB -1.469 36.838 38.487 -0.301 0.000 0.989 39 N HN 1.475 nan 8.380 nan 0.000 0.609 40 G N -0.452 108.370 108.800 0.036 0.000 2.227 40 G HA2 -0.193 3.767 3.960 0.000 0.000 0.168 40 G HA3 -0.193 3.767 3.960 0.000 0.000 0.168 40 G C 0.432 175.387 174.900 0.092 0.000 1.006 40 G CA 0.408 45.549 45.100 0.069 0.000 0.684 40 G HN 0.373 nan 8.290 nan 0.000 0.489 41 K N 0.366 120.841 120.400 0.124 0.000 2.458 41 K HA 0.411 4.731 4.320 0.000 0.000 0.194 41 K C 0.471 177.166 176.600 0.160 0.000 1.024 41 K CA 0.914 57.288 56.287 0.145 0.000 1.108 41 K CB 0.751 33.362 32.500 0.184 0.000 0.846 41 K HN 0.652 nan 8.250 nan 0.000 0.518 42 V N -1.726 118.289 119.914 0.168 0.000 2.888 42 V HA 0.503 4.623 4.120 0.000 0.000 0.309 42 V C -0.855 175.335 176.094 0.159 0.000 1.114 42 V CA -1.250 61.148 62.300 0.164 0.000 0.940 42 V CB 1.834 33.774 31.823 0.195 0.000 1.021 42 V HN -0.074 nan 8.190 nan 0.000 0.426 43 L N 2.943 124.248 121.223 0.136 0.000 2.342 43 L HA 1.019 5.359 4.340 0.000 0.000 0.271 43 L C 0.088 177.038 176.870 0.134 0.000 1.008 43 L CA -0.747 54.168 54.840 0.124 0.000 0.818 43 L CB 2.078 44.182 42.059 0.074 0.000 1.296 43 L HN 1.053 nan 8.230 nan 0.000 0.427 44 A N 1.351 124.270 122.820 0.165 0.000 2.488 44 A HA 0.807 5.127 4.320 0.000 0.000 0.295 44 A C -0.649 177.011 177.584 0.127 0.000 1.045 44 A CA -0.304 51.842 52.037 0.181 0.000 0.703 44 A CB 1.769 20.976 19.000 0.344 0.000 1.271 44 A HN 0.749 nan 8.150 nan 0.000 0.400 45 G N 0.653 109.469 108.800 0.027 0.000 2.482 45 G HA2 0.798 4.758 3.960 0.000 0.000 0.317 45 G HA3 0.798 4.758 3.960 0.000 0.000 0.317 45 G C -0.815 174.040 174.900 -0.076 0.000 1.241 45 G CA -0.610 44.391 45.100 -0.166 0.000 0.967 45 G HN 1.174 nan 8.290 nan 0.000 0.482 46 F N -0.197 119.687 119.950 -0.110 0.000 2.593 46 F HA 0.929 5.456 4.527 0.000 0.000 0.320 46 F C 0.007 175.765 175.800 -0.069 0.000 1.060 46 F CA -1.809 56.135 58.000 -0.094 0.000 0.940 46 F CB 1.953 40.872 39.000 -0.135 0.000 1.268 46 F HN 0.751 nan 8.300 nan 0.000 0.475 47 A N 0.600 123.505 122.820 0.141 0.000 2.587 47 A HA 0.947 5.267 4.320 0.000 0.000 0.293 47 A C -0.106 177.526 177.584 0.081 0.000 1.087 47 A CA -0.314 51.763 52.037 0.068 0.000 0.692 47 A CB 1.031 20.028 19.000 -0.005 0.000 1.291 47 A HN 2.463 nan 8.150 nan 0.000 0.407 48 G N -0.508 108.322 108.800 0.050 0.000 2.416 48 G HA2 0.444 4.404 3.960 0.000 0.000 0.203 48 G HA3 0.444 4.404 3.960 0.000 0.000 0.203 48 G C 0.555 175.482 174.900 0.044 0.000 1.227 48 G CA 0.015 45.129 45.100 0.023 0.000 1.041 48 G HN 2.238 nan 8.290 nan 0.000 0.546 49 G N 0.023 108.843 108.800 0.033 0.000 2.340 49 G HA2 0.510 4.470 3.960 0.000 0.000 0.245 49 G HA3 0.510 4.470 3.960 0.000 0.000 0.245 49 G C 1.471 176.428 174.900 0.095 0.000 1.294 49 G CA 1.398 46.523 45.100 0.042 0.000 0.896 49 G HN 1.923 nan 8.290 nan 0.000 0.522 50 T N 1.311 115.929 114.554 0.107 0.000 2.622 50 T HA -0.174 4.176 4.350 0.000 0.000 0.266 50 T C 2.642 177.443 174.700 0.167 0.000 1.047 50 T CA 1.920 64.126 62.100 0.177 0.000 1.159 50 T CB -0.563 68.373 68.868 0.114 0.000 0.863 50 T HN 0.776 nan 8.240 nan 0.000 0.422 51 A N 2.544 125.406 122.820 0.071 0.000 1.859 51 A HA -0.210 4.110 4.320 0.000 0.000 0.217 51 A C 2.155 179.801 177.584 0.104 0.000 1.198 51 A CA 2.331 54.399 52.037 0.053 0.000 0.629 51 A CB -1.351 17.662 19.000 0.022 0.000 0.830 51 A HN 0.551 nan 8.150 nan 0.000 0.446 52 D N -0.284 120.168 120.400 0.087 0.000 2.123 52 D HA -0.051 4.589 4.640 0.000 0.000 0.196 52 D C 2.196 178.553 176.300 0.095 0.000 0.992 52 D CA 1.660 55.714 54.000 0.090 0.000 0.833 52 D CB -0.352 40.488 40.800 0.067 0.000 0.954 52 D HN 0.460 nan 8.370 nan 0.000 0.455 53 A N -0.202 122.671 122.820 0.089 0.000 1.902 53 A HA -0.168 4.153 4.320 0.000 0.000 0.217 53 A C 1.995 179.470 177.584 -0.181 0.000 1.181 53 A CA 1.032 53.071 52.037 0.003 0.000 0.623 53 A CB -0.965 18.082 19.000 0.078 0.000 0.818 53 A HN 0.184 nan 8.150 nan 0.000 0.443 54 F N 0.202 119.996 119.950 -0.261 0.000 2.186 54 F HA -0.114 4.413 4.527 0.000 0.000 0.299 54 F C 2.939 178.739 175.800 -0.001 0.000 1.090 54 F CA 1.823 59.677 58.000 -0.243 0.000 1.307 54 F CB -0.536 38.353 39.000 -0.184 0.000 1.019 54 F HN 0.336 nan 8.300 nan 0.000 0.489 55 T N -0.575 114.088 114.554 0.183 0.000 2.904 55 T HA -0.129 4.221 4.350 0.000 0.000 0.267 55 T C 2.197 176.987 174.700 0.150 0.000 1.059 55 T CA 0.930 63.123 62.100 0.155 0.000 1.137 55 T CB -0.385 68.560 68.868 0.129 0.000 0.879 55 T HN 0.285 nan 8.240 nan 0.000 0.467 56 L N -0.520 120.791 121.223 0.148 0.000 2.017 56 L HA 0.069 4.409 4.340 0.000 0.000 0.208 56 L C 2.318 179.293 176.870 0.176 0.000 1.073 56 L CA 2.014 56.961 54.840 0.179 0.000 0.745 56 L CB -0.593 41.546 42.059 0.133 0.000 0.894 56 L HN 0.420 nan 8.230 nan 0.000 0.432 57 F N 1.104 121.018 119.950 -0.060 0.000 2.102 57 F HA -0.257 4.271 4.527 0.000 0.000 0.298 57 F C 2.350 178.172 175.800 0.037 0.000 1.105 57 F CA 1.905 59.861 58.000 -0.072 0.000 1.239 57 F CB -0.094 38.660 39.000 -0.410 0.000 0.991 57 F HN 0.105 nan 8.300 nan 0.000 0.474 58 E N 0.085 120.305 120.200 0.033 0.000 2.150 58 E HA -0.179 4.171 4.350 0.000 0.000 0.193 58 E C 2.062 178.635 176.600 -0.045 0.000 0.985 58 E CA 0.993 57.368 56.400 -0.041 0.000 0.814 58 E CB -0.207 29.563 29.700 0.117 0.000 0.752 58 E HN 0.342 nan 8.360 nan 0.000 0.466 59 L N -0.101 121.142 121.223 0.032 0.000 2.056 59 L HA -0.122 4.218 4.340 0.000 0.000 0.207 59 L C 2.036 178.926 176.870 0.033 0.000 1.078 59 L CA 1.385 56.245 54.840 0.035 0.000 0.749 59 L CB -0.460 41.650 42.059 0.085 0.000 0.901 59 L HN 0.119 nan 8.230 nan 0.000 0.433 60 F N 0.372 120.271 119.950 -0.086 0.000 2.186 60 F HA -0.191 4.336 4.527 0.000 0.000 0.299 60 F C 2.510 178.218 175.800 -0.153 0.000 1.090 60 F CA 1.716 59.659 58.000 -0.096 0.000 1.307 60 F CB -0.152 38.799 39.000 -0.082 0.000 1.019 60 F HN 0.260 nan 8.300 nan 0.000 0.489 61 E N 0.024 120.076 120.200 -0.246 0.000 2.038 61 E HA -0.244 4.106 4.350 0.000 0.000 0.195 61 E C 2.314 178.767 176.600 -0.244 0.000 1.000 61 E CA 1.244 57.457 56.400 -0.312 0.000 0.803 61 E CB -0.047 29.452 29.700 -0.334 0.000 0.750 61 E HN 0.172 nan 8.360 nan 0.000 0.448 62 R N 0.832 121.232 120.500 -0.167 0.000 2.103 62 R HA -0.164 4.176 4.340 0.000 0.000 0.242 62 R C 2.244 178.463 176.300 -0.135 0.000 1.142 62 R CA 1.467 57.498 56.100 -0.115 0.000 0.960 62 R CB -0.825 29.429 30.300 -0.076 0.000 0.858 62 R HN 0.093 nan 8.270 nan 0.000 0.439 63 K N 0.803 121.089 120.400 -0.191 0.000 2.026 63 K HA 0.000 4.321 4.320 0.000 0.000 0.208 63 K C 2.199 178.677 176.600 -0.203 0.000 1.048 63 K CA 0.930 57.115 56.287 -0.170 0.000 0.929 63 K CB -0.440 31.908 32.500 -0.254 0.000 0.713 63 K HN 0.084 nan 8.250 nan 0.000 0.439 64 L N 0.766 121.717 121.223 -0.454 0.000 2.079 64 L HA -0.197 4.143 4.340 0.000 0.000 0.210 64 L C 2.059 178.732 176.870 -0.329 0.000 1.081 64 L CA 1.155 55.711 54.840 -0.474 0.000 0.752 64 L CB -0.313 41.407 42.059 -0.566 0.000 0.896 64 L HN 0.251 nan 8.230 nan 0.000 0.433 65 E N -0.311 119.790 120.200 -0.164 0.000 2.204 65 E HA -0.152 4.198 4.350 0.000 0.000 0.194 65 E C 2.056 178.605 176.600 -0.083 0.000 0.989 65 E CA 1.055 57.434 56.400 -0.035 0.000 0.824 65 E CB -0.032 29.663 29.700 -0.008 0.000 0.756 65 E HN 0.588 nan 8.360 nan 0.000 0.477 66 M N -0.422 119.105 119.600 -0.123 0.000 2.556 66 M HA 0.016 4.496 4.480 0.000 0.000 0.245 66 M C 0.192 176.188 176.300 -0.506 0.000 1.128 66 M CA 0.620 55.773 55.300 -0.245 0.000 1.069 66 M CB 0.045 32.512 32.600 -0.221 0.000 1.469 66 M HN 0.008 nan 8.290 nan 0.000 0.494 67 H N 0.015 118.964 119.070 -0.202 0.000 2.587 67 H HA 0.247 4.803 4.556 0.000 0.000 0.245 67 H C -0.291 174.777 175.328 -0.434 0.000 1.238 67 H CA -0.275 55.638 56.048 -0.226 0.000 0.963 67 H CB 0.086 29.753 29.762 -0.157 0.000 1.904 67 H HN 0.211 nan 8.280 nan 0.000 0.584 68 Q N 0.049 119.657 119.800 -0.319 0.000 2.405 68 Q HA -0.279 4.061 4.340 0.000 0.000 0.265 68 Q C 1.160 176.747 176.000 -0.688 0.000 1.096 68 Q CA 0.914 56.503 55.803 -0.357 0.000 0.982 68 Q CB -1.666 26.848 28.738 -0.374 0.000 1.426 68 Q HN 0.867 nan 8.270 nan 0.000 0.527 69 G N -0.066 108.179 108.800 -0.925 0.000 2.176 69 G HA2 -0.294 3.667 3.960 0.000 0.000 0.252 69 G HA3 -0.294 3.667 3.960 0.000 0.000 0.252 69 G C -0.278 174.360 174.900 -0.436 0.000 1.024 69 G CA 0.159 44.624 45.100 -1.058 0.000 0.755 69 G HN 0.553 nan 8.290 nan 0.000 0.507 70 H N 0.907 119.853 119.070 -0.208 0.000 3.224 70 H HA 0.175 4.731 4.556 0.000 0.000 0.265 70 H C 1.793 177.069 175.328 -0.087 0.000 1.461 70 H CA -0.081 55.907 56.048 -0.101 0.000 1.509 70 H CB 0.440 30.172 29.762 -0.050 0.000 1.686 70 H HN 0.243 nan 8.280 nan 0.000 0.514 71 L N 3.488 124.753 121.223 0.071 0.000 2.017 71 L HA -0.294 4.046 4.340 0.000 0.000 0.234 71 L C 2.006 178.959 176.870 0.139 0.000 1.097 71 L CA 1.827 56.746 54.840 0.131 0.000 0.816 71 L CB -0.684 41.454 42.059 0.131 0.000 0.914 71 L HN 0.457 nan 8.230 nan 0.000 0.444 72 L N 0.279 121.553 121.223 0.085 0.000 1.997 72 L HA -0.299 4.041 4.340 0.000 0.000 0.216 72 L C 2.749 179.637 176.870 0.031 0.000 1.074 72 L CA 2.509 57.380 54.840 0.052 0.000 0.763 72 L CB -1.049 41.019 42.059 0.015 0.000 0.890 72 L HN 0.500 nan 8.230 nan 0.000 0.434 73 K N -1.100 119.304 120.400 0.006 0.000 2.057 73 K HA -0.132 4.188 4.320 0.000 0.000 0.206 73 K C 2.094 178.593 176.600 -0.167 0.000 1.050 73 K CA 1.526 57.773 56.287 -0.068 0.000 0.935 73 K CB 0.119 32.591 32.500 -0.046 0.000 0.715 73 K HN 0.242 nan 8.250 nan 0.000 0.439 74 S N 0.612 116.219 115.700 -0.156 0.000 2.370 74 S HA -0.173 4.297 4.470 0.000 0.000 0.226 74 S C 1.992 176.608 174.600 0.027 0.000 1.033 74 S CA 1.243 59.299 58.200 -0.239 0.000 1.011 74 S CB -0.306 62.651 63.200 -0.406 0.000 0.852 74 S HN 0.522 nan 8.310 nan 0.000 0.457 75 A N 1.214 124.189 122.820 0.258 0.000 1.865 75 A HA -0.083 4.237 4.320 0.000 0.000 0.217 75 A C 2.361 180.029 177.584 0.141 0.000 1.191 75 A CA 1.766 53.988 52.037 0.308 0.000 0.623 75 A CB -1.077 18.037 19.000 0.189 0.000 0.826 75 A HN 0.340 nan 8.150 nan 0.000 0.444 76 V N 0.249 120.199 119.914 0.059 0.000 2.332 76 V HA -0.228 3.892 4.120 0.000 0.000 0.248 76 V C 2.600 178.703 176.094 0.015 0.000 1.055 76 V CA 2.187 64.505 62.300 0.030 0.000 1.038 76 V CB -0.726 31.096 31.823 -0.002 0.000 0.651 76 V HN 0.513 nan 8.190 nan 0.000 0.450 77 E N -0.297 119.874 120.200 -0.048 0.000 2.106 77 E HA -0.175 4.175 4.350 0.000 0.000 0.192 77 E C 2.088 178.680 176.600 -0.014 0.000 0.984 77 E CA 1.032 57.390 56.400 -0.070 0.000 0.806 77 E CB -0.320 29.255 29.700 -0.208 0.000 0.750 77 E HN 0.489 nan 8.360 nan 0.000 0.458 78 L N 0.842 122.088 121.223 0.039 0.000 2.056 78 L HA -0.034 4.306 4.340 0.000 0.000 0.207 78 L C 2.180 179.154 176.870 0.173 0.000 1.078 78 L CA 2.020 56.912 54.840 0.086 0.000 0.749 78 L CB -0.727 41.467 42.059 0.225 0.000 0.901 78 L HN 0.016 nan 8.230 nan 0.000 0.433 79 A N -0.689 122.284 122.820 0.254 0.000 1.940 79 A HA -0.256 4.064 4.320 0.000 0.000 0.219 79 A C 2.294 180.045 177.584 0.277 0.000 1.176 79 A CA 1.867 54.118 52.037 0.357 0.000 0.631 79 A CB -0.594 18.525 19.000 0.197 0.000 0.814 79 A HN 0.406 nan 8.150 nan 0.000 0.446 80 K N 0.285 120.759 120.400 0.123 0.000 2.211 80 K HA -0.147 4.173 4.320 0.000 0.000 0.204 80 K C 1.135 177.747 176.600 0.020 0.000 1.047 80 K CA 1.475 57.801 56.287 0.064 0.000 0.935 80 K CB -0.299 32.212 32.500 0.019 0.000 0.728 80 K HN 0.468 nan 8.250 nan 0.000 0.452 81 D N -1.254 119.101 120.400 -0.075 0.000 2.263 81 D HA -0.174 4.466 4.640 0.000 0.000 0.208 81 D C 1.176 177.297 176.300 -0.297 0.000 0.971 81 D CA 0.805 54.642 54.000 -0.271 0.000 0.867 81 D CB 0.018 40.500 40.800 -0.530 0.000 0.929 81 D HN 0.366 nan 8.370 nan 0.000 0.492 82 W N 0.137 121.441 121.300 0.008 0.000 2.808 82 W HA 0.195 4.855 4.660 0.000 0.000 0.266 82 W C 1.310 177.831 176.519 0.003 0.000 1.247 82 W CA -0.514 56.834 57.345 0.006 0.000 1.440 82 W CB -0.034 29.430 29.460 0.006 0.000 1.040 82 W HN -0.130 nan 8.180 nan 0.000 0.606 83 R N 2.176 122.805 120.500 0.215 0.000 4.263 83 R HA 0.063 4.403 4.340 0.000 0.000 0.248 83 R C 0.155 176.498 176.300 0.071 0.000 1.796 83 R CA 0.561 56.737 56.100 0.127 0.000 1.518 83 R CB -0.421 29.944 30.300 0.109 0.000 1.342 83 R HN -0.052 nan 8.270 nan 0.000 0.706 84 T N -4.550 110.040 114.554 0.061 0.000 2.696 84 T HA 0.142 4.492 4.350 0.000 0.000 0.291 84 T C 0.612 175.330 174.700 0.031 0.000 1.095 84 T CA -0.450 61.669 62.100 0.031 0.000 1.026 84 T CB 1.182 70.055 68.868 0.007 0.000 1.390 84 T HN 0.119 nan 8.240 nan 0.000 0.513 85 D N -0.118 120.292 120.400 0.018 0.000 2.123 85 D HA -0.009 4.631 4.640 0.000 0.000 0.200 85 D C 1.016 177.324 176.300 0.015 0.000 0.976 85 D CA 0.373 54.383 54.000 0.017 0.000 0.831 85 D CB -0.160 40.646 40.800 0.010 0.000 0.974 85 D HN 0.330 nan 8.370 nan 0.000 0.469 86 R N 1.121 121.623 120.500 0.003 0.000 2.345 86 R HA 0.480 4.821 4.340 0.000 0.000 0.331 86 R C -0.079 176.217 176.300 -0.007 0.000 1.067 86 R CA -0.116 55.980 56.100 -0.007 0.000 0.962 86 R CB -0.347 29.940 30.300 -0.022 0.000 0.987 86 R HN 0.280 nan 8.270 nan 0.000 0.451 87 A N 3.683 126.511 122.820 0.013 0.000 2.297 87 A HA 0.352 4.672 4.320 0.000 0.000 0.279 87 A C -0.560 177.019 177.584 -0.009 0.000 1.219 87 A CA 0.034 52.094 52.037 0.038 0.000 0.827 87 A CB 0.251 19.286 19.000 0.058 0.000 1.129 87 A HN 0.630 nan 8.150 nan 0.000 0.511 88 L N -0.553 120.694 121.223 0.039 0.000 2.847 88 L HA 0.264 4.604 4.340 0.000 0.000 0.261 88 L C 0.010 176.999 176.870 0.198 0.000 0.926 88 L CA -0.410 54.401 54.840 -0.049 0.000 1.010 88 L CB 1.063 42.839 42.059 -0.471 0.000 1.538 88 L HN 1.069 nan 8.230 nan 0.000 0.465 89 R N 3.284 123.880 120.500 0.160 0.000 2.442 89 R HA -0.181 4.159 4.340 0.000 0.000 0.274 89 R C 1.230 177.743 176.300 0.355 0.000 0.944 89 R CA 1.046 57.272 56.100 0.210 0.000 1.097 89 R CB 0.765 31.155 30.300 0.151 0.000 0.847 89 R HN 0.730 nan 8.270 nan 0.000 0.430 90 K N 3.521 124.038 120.400 0.195 0.000 1.991 90 K HA -0.196 4.124 4.320 0.000 0.000 0.212 90 K C 0.368 177.000 176.600 0.052 0.000 1.049 90 K CA 1.028 57.375 56.287 0.100 0.000 0.932 90 K CB -0.633 31.889 32.500 0.036 0.000 0.717 90 K HN 0.504 nan 8.250 nan 0.000 0.441 91 L N 2.256 123.528 121.223 0.082 0.000 2.827 91 L HA -0.082 4.258 4.340 0.000 0.000 0.637 91 L C -0.887 175.972 176.870 -0.019 0.000 1.007 91 L CA 0.476 55.354 54.840 0.063 0.000 1.336 91 L CB -0.832 41.313 42.059 0.143 0.000 1.826 91 L HN 0.393 nan 8.230 nan 0.000 0.871 92 E N 2.998 123.196 120.200 -0.003 0.000 2.148 92 E HA 0.623 4.973 4.350 0.000 0.000 0.308 92 E C 0.559 177.151 176.600 -0.013 0.000 1.278 92 E CA 0.683 57.069 56.400 -0.023 0.000 1.368 92 E CB 0.424 30.115 29.700 -0.013 0.000 1.229 92 E HN 0.581 nan 8.360 nan 0.000 0.494 93 A N 1.365 124.168 122.820 -0.028 0.000 2.564 93 A HA 0.807 5.127 4.320 0.000 0.000 0.291 93 A C -0.952 176.613 177.584 -0.031 0.000 1.102 93 A CA -0.712 51.323 52.037 -0.004 0.000 0.660 93 A CB 1.461 20.486 19.000 0.041 0.000 1.283 93 A HN 0.287 nan 8.150 nan 0.000 0.430 94 M N -0.004 119.595 119.600 -0.002 0.000 2.575 94 M HA 0.609 5.089 4.480 0.000 0.000 0.284 94 M C -1.728 174.582 176.300 0.017 0.000 1.253 94 M CA -0.274 55.011 55.300 -0.025 0.000 0.861 94 M CB 2.465 35.037 32.600 -0.047 0.000 1.733 94 M HN 0.573 nan 8.290 nan 0.000 0.462 95 L N 2.024 123.233 121.223 -0.024 0.000 2.401 95 L HA 0.643 4.983 4.340 0.000 0.000 0.266 95 L C -1.307 175.517 176.870 -0.077 0.000 0.991 95 L CA -0.684 54.148 54.840 -0.013 0.000 0.818 95 L CB 2.677 44.706 42.059 -0.049 0.000 1.321 95 L HN 0.620 nan 8.230 nan 0.000 0.413 96 I N 3.464 123.999 120.570 -0.058 0.000 2.354 96 I HA 0.331 4.501 4.170 0.000 0.000 0.286 96 I C -0.477 175.595 176.117 -0.076 0.000 1.007 96 I CA -0.785 60.470 61.300 -0.076 0.000 1.167 96 I CB 1.782 39.744 38.000 -0.063 0.000 1.320 96 I HN 0.261 nan 8.210 nan 0.000 0.458 97 V N 3.761 123.603 119.914 -0.121 0.000 2.459 97 V HA 0.991 5.112 4.120 0.000 0.000 0.295 97 V C -0.252 175.830 176.094 -0.020 0.000 1.029 97 V CA -0.382 61.860 62.300 -0.097 0.000 0.874 97 V CB 1.415 33.062 31.823 -0.294 0.000 0.985 97 V HN 0.755 nan 8.190 nan 0.000 0.438 98 A N 3.725 126.565 122.820 0.033 0.000 2.547 98 A HA 0.862 5.182 4.320 0.000 0.000 0.297 98 A C -1.185 176.441 177.584 0.070 0.000 1.056 98 A CA -0.257 51.804 52.037 0.042 0.000 0.688 98 A CB 1.875 20.887 19.000 0.018 0.000 1.282 98 A HN 1.232 nan 8.150 nan 0.000 0.400 99 D N 0.525 120.967 120.400 0.069 0.000 2.614 99 D HA 0.435 5.075 4.640 0.000 0.000 0.264 99 D C 0.320 176.656 176.300 0.060 0.000 1.092 99 D CA -0.486 53.560 54.000 0.078 0.000 1.071 99 D CB 0.214 41.070 40.800 0.094 0.000 1.443 99 D HN 0.269 nan 8.370 nan 0.000 0.528 100 E N -0.377 119.861 120.200 0.063 0.000 2.284 100 E HA -0.181 4.169 4.350 0.000 0.000 0.200 100 E C 1.224 177.849 176.600 0.042 0.000 1.008 100 E CA 1.609 58.039 56.400 0.051 0.000 0.829 100 E CB -0.051 29.681 29.700 0.054 0.000 0.744 100 E HN 0.325 nan 8.360 nan 0.000 0.491 101 K N -0.356 120.071 120.400 0.045 0.000 2.225 101 K HA 0.201 4.522 4.320 0.000 0.000 0.204 101 K C 0.820 177.437 176.600 0.027 0.000 1.047 101 K CA 0.492 56.800 56.287 0.035 0.000 0.970 101 K CB 0.442 32.964 32.500 0.037 0.000 0.939 101 K HN 0.011 nan 8.250 nan 0.000 0.472 102 E N 0.449 120.669 120.200 0.033 0.000 2.355 102 E HA 0.446 4.796 4.350 0.000 0.000 0.261 102 E C -0.986 175.627 176.600 0.023 0.000 0.943 102 E CA -0.598 55.817 56.400 0.024 0.000 0.806 102 E CB 2.280 31.995 29.700 0.025 0.000 1.286 102 E HN -0.180 nan 8.360 nan 0.000 0.424 103 S N 0.624 116.329 115.700 0.009 0.000 2.668 103 S HA 0.558 5.028 4.470 0.000 0.000 0.277 103 S C -1.290 173.300 174.600 -0.016 0.000 1.170 103 S CA -0.556 57.642 58.200 -0.003 0.000 0.994 103 S CB 0.924 64.119 63.200 -0.008 0.000 1.051 103 S HN 0.227 nan 8.310 nan 0.000 0.484 104 L N 2.616 123.819 121.223 -0.033 0.000 2.359 104 L HA 0.678 5.018 4.340 0.000 0.000 0.256 104 L C -1.041 175.780 176.870 -0.082 0.000 1.026 104 L CA -0.441 54.369 54.840 -0.050 0.000 0.828 104 L CB 1.726 43.760 42.059 -0.042 0.000 1.406 104 L HN 0.639 nan 8.230 nan 0.000 0.413 105 I N 2.484 123.007 120.570 -0.080 0.000 2.406 105 I HA 0.477 4.647 4.170 0.000 0.000 0.290 105 I C -0.936 175.120 176.117 -0.102 0.000 0.999 105 I CA -0.415 60.830 61.300 -0.091 0.000 1.124 105 I CB 1.613 39.569 38.000 -0.073 0.000 1.289 105 I HN 0.341 nan 8.210 nan 0.000 0.441 106 I N 5.419 125.911 120.570 -0.129 0.000 2.418 106 I HA 0.297 4.467 4.170 0.000 0.000 0.287 106 I C 0.413 176.459 176.117 -0.118 0.000 1.008 106 I CA -0.460 60.768 61.300 -0.120 0.000 1.104 106 I CB 2.094 39.995 38.000 -0.165 0.000 1.264 106 I HN 0.541 nan 8.210 nan 0.000 0.438 107 T N 1.281 115.747 114.554 -0.146 0.000 2.897 107 T HA 0.390 4.740 4.350 0.000 0.000 0.278 107 T C 1.212 175.704 174.700 -0.347 0.000 0.981 107 T CA -0.156 61.827 62.100 -0.196 0.000 0.973 107 T CB 1.765 70.516 68.868 -0.195 0.000 1.092 107 T HN 0.677 nan 8.240 nan 0.000 0.543 108 G N 0.094 108.680 108.800 -0.357 0.000 2.448 108 G HA2 -0.004 3.956 3.960 0.000 0.000 0.218 108 G HA3 -0.004 3.956 3.960 0.000 0.000 0.218 108 G C 1.407 175.683 174.900 -1.040 0.000 1.135 108 G CA 0.716 45.504 45.100 -0.519 0.000 0.784 108 G HN 0.960 nan 8.290 nan 0.000 0.543 109 I N -2.191 117.917 120.570 -0.769 0.000 3.291 109 I HA 0.366 4.536 4.170 0.000 0.000 0.279 109 I C 1.146 176.681 176.117 -0.970 0.000 1.294 109 I CA 0.540 61.369 61.300 -0.786 0.000 1.428 109 I CB -0.218 37.568 38.000 -0.356 0.000 1.070 109 I HN 0.183 nan 8.210 nan 0.000 0.478 110 G N 3.081 111.286 108.800 -0.992 0.000 2.970 110 G HA2 -0.085 3.875 3.960 0.000 0.000 0.249 110 G HA3 -0.085 3.875 3.960 0.000 0.000 0.249 110 G C -1.110 173.749 174.900 -0.068 0.000 1.113 110 G CA -0.081 44.787 45.100 -0.386 0.000 1.119 110 G HN 0.817 nan 8.290 nan 0.000 0.552 111 D N -1.658 118.686 120.400 -0.094 0.000 2.878 111 D HA 0.511 5.152 4.640 0.000 0.000 0.211 111 D C -0.206 176.069 176.300 -0.041 0.000 1.271 111 D CA -0.200 53.777 54.000 -0.038 0.000 0.845 111 D CB 1.346 42.112 40.800 -0.056 0.000 1.679 111 D HN 1.202 nan 8.370 nan 0.000 0.536 112 V N 0.183 120.090 119.914 -0.013 0.000 2.532 112 V HA 0.847 4.967 4.120 0.000 0.000 0.295 112 V C -1.083 174.995 176.094 -0.027 0.000 1.041 112 V CA -0.373 61.914 62.300 -0.021 0.000 0.926 112 V CB 1.486 33.311 31.823 0.003 0.000 0.992 112 V HN 0.533 nan 8.190 nan 0.000 0.457 113 V N 6.165 126.056 119.914 -0.038 0.000 2.483 113 V HA 0.467 4.587 4.120 0.000 0.000 0.297 113 V C -0.022 176.052 176.094 -0.033 0.000 1.027 113 V CA -0.549 61.730 62.300 -0.035 0.000 0.855 113 V CB 1.363 33.160 31.823 -0.043 0.000 0.995 113 V HN 1.033 nan 8.190 nan 0.000 0.424 114 Q N 4.371 124.156 119.800 -0.024 0.000 2.306 114 Q HA 0.345 4.685 4.340 0.000 0.000 0.241 114 Q C -2.026 173.960 176.000 -0.024 0.000 0.948 114 Q CA -1.408 54.383 55.803 -0.021 0.000 0.886 114 Q CB 1.262 29.991 28.738 -0.015 0.000 1.227 114 Q HN 0.511 nan 8.270 nan 0.000 0.457 115 P HA 0.026 nan 4.420 nan 0.000 0.335 115 P C -0.651 176.637 177.300 -0.020 0.000 1.379 115 P CA -0.067 63.019 63.100 -0.024 0.000 0.794 115 P CB 0.540 32.227 31.700 -0.022 0.000 1.849 116 E N -1.261 118.928 120.200 -0.018 0.000 2.431 116 E HA 0.098 4.449 4.350 0.000 0.000 0.268 116 E C 1.074 177.667 176.600 -0.012 0.000 0.953 116 E CA -0.647 55.744 56.400 -0.015 0.000 0.810 116 E CB 0.819 30.509 29.700 -0.016 0.000 1.369 116 E HN 0.221 nan 8.360 nan 0.000 0.440 117 E N 0.970 121.164 120.200 -0.010 0.000 2.164 117 E HA -0.279 4.071 4.350 0.000 0.000 0.206 117 E C 1.190 177.785 176.600 -0.008 0.000 1.032 117 E CA 2.240 58.635 56.400 -0.008 0.000 0.832 117 E CB -0.539 29.157 29.700 -0.007 0.000 0.742 117 E HN 0.586 nan 8.360 nan 0.000 0.460 118 D N 0.221 120.615 120.400 -0.010 0.000 2.371 118 D HA -0.115 4.526 4.640 0.000 0.000 0.221 118 D C 0.096 176.389 176.300 -0.012 0.000 0.986 118 D CA 0.221 54.215 54.000 -0.010 0.000 0.899 118 D CB -0.088 40.705 40.800 -0.012 0.000 0.902 118 D HN -0.163 nan 8.370 nan 0.000 0.530 119 Q N -0.466 119.326 119.800 -0.013 0.000 2.452 119 Q HA -0.171 4.170 4.340 0.000 0.000 0.318 119 Q C -0.720 175.268 176.000 -0.020 0.000 1.386 119 Q CA 0.729 56.523 55.803 -0.015 0.000 0.872 119 Q CB -1.931 26.802 28.738 -0.009 0.000 1.151 119 Q HN 0.617 nan 8.270 nan 0.000 0.417 120 I N 0.642 121.197 120.570 -0.024 0.000 2.466 120 I HA 0.492 4.662 4.170 0.000 0.000 0.289 120 I C 0.110 176.204 176.117 -0.037 0.000 1.026 120 I CA -0.686 60.596 61.300 -0.032 0.000 1.078 120 I CB 1.597 39.579 38.000 -0.030 0.000 1.249 120 I HN 0.014 nan 8.210 nan 0.000 0.429 121 L N 5.579 126.775 121.223 -0.045 0.000 2.401 121 L HA 0.928 5.268 4.340 0.000 0.000 0.266 121 L C -0.489 176.345 176.870 -0.060 0.000 0.991 121 L CA -0.591 54.218 54.840 -0.051 0.000 0.818 121 L CB 2.195 44.223 42.059 -0.050 0.000 1.321 121 L HN 0.707 nan 8.230 nan 0.000 0.413 122 A N 3.443 126.224 122.820 -0.064 0.000 2.515 122 A HA 0.958 5.278 4.320 0.000 0.000 0.298 122 A C -1.098 176.441 177.584 -0.075 0.000 1.059 122 A CA -0.484 51.509 52.037 -0.072 0.000 0.698 122 A CB 1.994 20.949 19.000 -0.074 0.000 1.289 122 A HN 0.728 nan 8.150 nan 0.000 0.404 123 I N -1.856 118.670 120.570 -0.074 0.000 3.195 123 I HA 0.946 5.116 4.170 0.000 0.000 0.313 123 I C 0.195 176.275 176.117 -0.062 0.000 1.237 123 I CA -0.428 60.830 61.300 -0.069 0.000 0.963 123 I CB 2.005 39.969 38.000 -0.060 0.000 1.278 123 I HN 2.104 nan 8.210 nan 0.000 0.460 124 G N 2.149 110.917 108.800 -0.054 0.000 2.592 124 G HA2 -0.120 3.840 3.960 0.000 0.000 0.684 124 G HA3 -0.120 3.840 3.960 0.000 0.000 0.684 124 G C 0.274 175.152 174.900 -0.037 0.000 1.291 124 G CA -0.012 45.066 45.100 -0.036 0.000 0.891 124 G HN 1.547 nan 8.290 nan 0.000 0.544 125 S N -1.201 114.502 115.700 0.004 0.000 2.402 125 S HA 0.140 4.610 4.470 0.000 0.000 0.229 125 S C 2.224 176.844 174.600 0.034 0.000 1.021 125 S CA 1.959 60.185 58.200 0.043 0.000 0.974 125 S CB -0.069 63.220 63.200 0.148 0.000 0.800 125 S HN 2.134 nan 8.310 nan 0.000 0.484 126 G N 0.308 109.144 108.800 0.059 0.000 3.088 126 G HA2 0.436 4.396 3.960 0.000 0.000 0.217 126 G HA3 0.436 4.396 3.960 0.000 0.000 0.217 126 G C 1.142 176.001 174.900 -0.069 0.000 1.159 126 G CA 0.182 45.343 45.100 0.102 0.000 0.760 126 G HN 0.570 nan 8.290 nan 0.000 0.550 127 G N 1.883 110.612 108.800 -0.118 0.000 2.529 127 G HA2 -0.328 3.633 3.960 0.000 0.000 0.219 127 G HA3 -0.328 3.633 3.960 0.000 0.000 0.219 127 G C 1.637 176.429 174.900 -0.180 0.000 1.177 127 G CA 1.043 46.066 45.100 -0.129 0.000 0.773 127 G HN 0.415 nan 8.290 nan 0.000 0.573 128 N N -0.128 118.380 118.700 -0.320 0.000 2.453 128 N HA -0.047 4.693 4.740 0.000 0.000 0.183 128 N C 1.821 177.198 175.510 -0.222 0.000 1.041 128 N CA 0.777 53.651 53.050 -0.292 0.000 0.900 128 N CB -0.264 38.022 38.487 -0.335 0.000 0.961 128 N HN 0.618 nan 8.380 nan 0.000 0.443 129 Y N 0.726 121.021 120.300 -0.008 0.000 2.286 129 Y HA 0.035 4.585 4.550 0.000 0.000 0.293 129 Y C 2.499 178.388 175.900 -0.018 0.000 1.124 129 Y CA 0.534 58.629 58.100 -0.008 0.000 1.178 129 Y CB -0.076 38.384 38.460 0.000 0.000 1.010 129 Y HN 0.017 nan 8.280 nan 0.000 0.536 130 A N 0.184 123.055 122.820 0.087 0.000 1.898 130 A HA -0.164 4.156 4.320 0.000 0.000 0.216 130 A C 2.084 179.665 177.584 -0.005 0.000 1.181 130 A CA 1.247 53.296 52.037 0.020 0.000 0.620 130 A CB -0.938 18.047 19.000 -0.025 0.000 0.819 130 A HN 0.412 nan 8.150 nan 0.000 0.442 131 L N 0.231 121.440 121.223 -0.023 0.000 2.013 131 L HA -0.183 4.157 4.340 0.000 0.000 0.212 131 L C 2.653 179.517 176.870 -0.009 0.000 1.073 131 L CA 2.603 57.424 54.840 -0.030 0.000 0.753 131 L CB -0.681 41.348 42.059 -0.050 0.000 0.890 131 L HN 0.338 nan 8.230 nan 0.000 0.432 132 S N -0.434 115.274 115.700 0.013 0.000 2.353 132 S HA -0.213 4.257 4.470 0.000 0.000 0.222 132 S C 2.080 176.692 174.600 0.020 0.000 1.035 132 S CA 1.266 59.482 58.200 0.026 0.000 1.025 132 S CB -0.769 62.467 63.200 0.061 0.000 0.902 132 S HN 0.659 nan 8.310 nan 0.000 0.440 133 A N 1.558 124.393 122.820 0.025 0.000 1.902 133 A HA 0.066 4.386 4.320 0.000 0.000 0.217 133 A C 2.358 179.940 177.584 -0.002 0.000 1.181 133 A CA 1.818 53.862 52.037 0.013 0.000 0.623 133 A CB -1.112 17.896 19.000 0.013 0.000 0.818 133 A HN 0.527 nan 8.150 nan 0.000 0.443 134 A N -0.368 122.445 122.820 -0.012 0.000 1.902 134 A HA -0.147 4.173 4.320 0.000 0.000 0.217 134 A C 2.268 179.843 177.584 -0.014 0.000 1.181 134 A CA 1.398 53.422 52.037 -0.021 0.000 0.623 134 A CB -0.440 18.540 19.000 -0.033 0.000 0.818 134 A HN 0.466 nan 8.150 nan 0.000 0.443 135 R N -0.404 120.090 120.500 -0.011 0.000 2.073 135 R HA -0.089 4.252 4.340 0.000 0.000 0.234 135 R C 2.535 178.833 176.300 -0.004 0.000 1.134 135 R CA 1.366 57.461 56.100 -0.008 0.000 0.952 135 R CB -1.055 29.241 30.300 -0.007 0.000 0.850 135 R HN 0.511 nan 8.270 nan 0.000 0.433 136 A N 1.698 124.518 122.820 -0.000 0.000 1.873 136 A HA -0.199 4.121 4.320 0.000 0.000 0.218 136 A C 2.216 179.800 177.584 0.000 0.000 1.193 136 A CA 1.413 53.450 52.037 0.002 0.000 0.629 136 A CB -0.601 18.401 19.000 0.005 0.000 0.826 136 A HN 0.098 nan 8.150 nan 0.000 0.447 137 L N -0.448 120.774 121.223 -0.002 0.000 1.976 137 L HA -0.142 4.198 4.340 0.000 0.000 0.209 137 L C 2.694 179.563 176.870 -0.002 0.000 1.071 137 L CA 1.693 56.533 54.840 -0.001 0.000 0.746 137 L CB -1.197 40.860 42.059 -0.004 0.000 0.890 137 L HN 0.213 nan 8.230 nan 0.000 0.432 138 V N -0.433 119.478 119.914 -0.004 0.000 2.380 138 V HA -0.317 3.803 4.120 0.000 0.000 0.251 138 V C 2.395 178.488 176.094 -0.002 0.000 1.063 138 V CA 1.824 64.122 62.300 -0.004 0.000 1.055 138 V CB -0.567 31.251 31.823 -0.007 0.000 0.657 138 V HN 0.512 nan 8.190 nan 0.000 0.455 139 E N -0.103 120.095 120.200 -0.002 0.000 2.216 139 E HA -0.024 4.326 4.350 0.000 0.000 0.192 139 E C 0.617 177.217 176.600 -0.000 0.000 0.988 139 E CA 0.681 57.080 56.400 -0.001 0.000 0.834 139 E CB 0.057 29.756 29.700 -0.002 0.000 0.772 139 E HN 0.610 nan 8.360 nan 0.000 0.479 140 N N 0.293 118.994 118.700 0.001 0.000 2.588 140 N HA 0.120 4.861 4.740 0.000 0.000 0.298 140 N C -0.864 174.647 175.510 0.002 0.000 1.718 140 N CA 0.108 53.158 53.050 0.001 0.000 0.888 140 N CB 1.779 40.267 38.487 0.002 0.000 1.389 140 N HN -0.113 nan 8.380 nan 0.000 0.491 141 T N -0.596 113.960 114.554 0.003 0.000 2.718 141 T HA 0.232 4.582 4.350 0.000 0.000 0.306 141 T C -0.769 173.933 174.700 0.004 0.000 1.485 141 T CA -0.178 61.924 62.100 0.004 0.000 0.997 141 T CB 1.666 70.536 68.868 0.004 0.000 1.504 141 T HN -0.099 nan 8.240 nan 0.000 0.497 142 E N 1.127 121.331 120.200 0.006 0.000 2.660 142 E HA 0.281 4.631 4.350 0.000 0.000 0.216 142 E C 0.173 176.779 176.600 0.009 0.000 0.986 142 E CA -0.130 56.274 56.400 0.006 0.000 1.037 142 E CB 0.343 30.046 29.700 0.005 0.000 1.041 142 E HN 0.499 nan 8.360 nan 0.000 0.480 143 L N 1.265 122.494 121.223 0.010 0.000 2.492 143 L HA 0.000 4.340 4.340 0.000 0.000 0.280 143 L C 1.058 177.940 176.870 0.020 0.000 1.240 143 L CA 0.305 55.154 54.840 0.016 0.000 0.831 143 L CB 0.230 42.299 42.059 0.017 0.000 1.100 143 L HN -0.043 nan 8.230 nan 0.000 0.505 144 S N 0.820 116.538 115.700 0.030 0.000 2.592 144 S HA 0.308 4.778 4.470 0.000 0.000 0.271 144 S C 1.111 175.742 174.600 0.052 0.000 1.326 144 S CA -0.084 58.141 58.200 0.041 0.000 1.024 144 S CB 1.509 64.738 63.200 0.048 0.000 0.921 144 S HN 0.667 nan 8.310 nan 0.000 0.527 145 A N 3.635 126.482 122.820 0.046 0.000 1.948 145 A HA -0.199 4.122 4.320 0.000 0.000 0.220 145 A C 2.123 179.727 177.584 0.034 0.000 1.177 145 A CA 2.081 54.134 52.037 0.027 0.000 0.636 145 A CB -1.269 17.744 19.000 0.021 0.000 0.815 145 A HN 1.036 nan 8.150 nan 0.000 0.449 146 H N 0.128 119.187 119.070 -0.018 0.000 2.353 146 H HA -0.086 4.470 4.556 0.000 0.000 0.300 146 H C 1.877 177.189 175.328 -0.026 0.000 1.090 146 H CA 1.918 57.953 56.048 -0.021 0.000 1.327 146 H CB -0.036 29.722 29.762 -0.008 0.000 1.383 146 H HN 0.705 nan 8.280 nan 0.000 0.508 147 E N 0.268 120.589 120.200 0.201 0.000 2.028 147 E HA -0.100 4.251 4.350 0.000 0.000 0.191 147 E C 2.633 179.252 176.600 0.030 0.000 0.988 147 E CA 1.009 57.488 56.400 0.130 0.000 0.799 147 E CB 0.096 29.846 29.700 0.083 0.000 0.755 147 E HN 0.421 nan 8.360 nan 0.000 0.447 148 I N 1.129 121.704 120.570 0.008 0.000 2.151 148 I HA -0.294 3.876 4.170 0.000 0.000 0.243 148 I C 2.444 178.518 176.117 -0.072 0.000 1.080 148 I CA 1.032 62.317 61.300 -0.024 0.000 1.339 148 I CB -0.325 37.664 38.000 -0.019 0.000 1.039 148 I HN 0.012 nan 8.210 nan 0.000 0.409 149 V N 0.560 120.408 119.914 -0.110 0.000 2.295 149 V HA -0.279 3.842 4.120 0.000 0.000 0.246 149 V C 2.606 178.540 176.094 -0.265 0.000 1.049 149 V CA 1.988 64.178 62.300 -0.185 0.000 1.024 149 V CB -0.688 31.003 31.823 -0.220 0.000 0.648 149 V HN 0.474 nan 8.190 nan 0.000 0.447 150 E N 0.679 120.724 120.200 -0.257 0.000 2.085 150 E HA -0.260 4.090 4.350 0.000 0.000 0.194 150 E C 2.250 178.735 176.600 -0.192 0.000 0.994 150 E CA 1.724 57.960 56.400 -0.274 0.000 0.801 150 E CB -0.098 29.558 29.700 -0.073 0.000 0.743 150 E HN 0.597 nan 8.360 nan 0.000 0.453 151 K N -0.137 120.212 120.400 -0.085 0.000 2.057 151 K HA -0.013 4.307 4.320 0.000 0.000 0.206 151 K C 2.422 178.993 176.600 -0.049 0.000 1.050 151 K CA 1.286 57.556 56.287 -0.029 0.000 0.935 151 K CB -0.039 32.458 32.500 -0.004 0.000 0.715 151 K HN -0.031 nan 8.250 nan 0.000 0.439 152 S N 1.480 117.129 115.700 -0.085 0.000 2.383 152 S HA -0.043 4.427 4.470 0.000 0.000 0.227 152 S C 1.897 176.442 174.600 -0.093 0.000 1.026 152 S CA 0.884 59.043 58.200 -0.068 0.000 0.981 152 S CB -0.164 62.993 63.200 -0.071 0.000 0.818 152 S HN 0.189 nan 8.310 nan 0.000 0.472 153 L N 0.895 121.978 121.223 -0.234 0.000 2.083 153 L HA -0.087 4.253 4.340 0.000 0.000 0.209 153 L C 2.732 179.569 176.870 -0.055 0.000 1.083 153 L CA 1.210 55.867 54.840 -0.305 0.000 0.752 153 L CB -0.385 41.141 42.059 -0.888 0.000 0.899 153 L HN 0.263 nan 8.230 nan 0.000 0.433 154 R N 0.636 121.156 120.500 0.033 0.000 2.075 154 R HA -0.131 4.209 4.340 0.000 0.000 0.232 154 R C 2.287 178.664 176.300 0.129 0.000 1.126 154 R CA 1.290 57.553 56.100 0.270 0.000 0.963 154 R CB -0.138 30.312 30.300 0.251 0.000 0.858 154 R HN 0.264 nan 8.270 nan 0.000 0.435 155 I N 0.543 121.151 120.570 0.063 0.000 2.286 155 I HA -0.235 3.935 4.170 0.000 0.000 0.248 155 I C 2.447 178.591 176.117 0.046 0.000 1.115 155 I CA 1.217 62.540 61.300 0.039 0.000 1.392 155 I CB -0.322 37.693 38.000 0.026 0.000 1.065 155 I HN 0.319 nan 8.210 nan 0.000 0.418 156 A N 0.811 123.677 122.820 0.077 0.000 1.898 156 A HA -0.087 4.234 4.320 0.000 0.000 0.216 156 A C 2.438 180.090 177.584 0.113 0.000 1.181 156 A CA 1.685 53.801 52.037 0.132 0.000 0.620 156 A CB -1.374 17.708 19.000 0.136 0.000 0.819 156 A HN 0.438 nan 8.150 nan 0.000 0.442 157 G N -0.227 108.648 108.800 0.125 0.000 2.450 157 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 157 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 157 G C 0.992 175.924 174.900 0.052 0.000 1.130 157 G CA 1.245 46.417 45.100 0.120 0.000 0.760 157 G HN 0.462 nan 8.290 nan 0.000 0.557 158 D N 0.130 120.548 120.400 0.031 0.000 2.269 158 D HA 0.012 4.652 4.640 0.000 0.000 0.208 158 D C 2.359 178.621 176.300 -0.063 0.000 0.963 158 D CA 0.440 54.432 54.000 -0.014 0.000 0.864 158 D CB 0.119 40.912 40.800 -0.013 0.000 0.936 158 D HN 0.433 nan 8.370 nan 0.000 0.505 159 I N -0.583 119.928 120.570 -0.098 0.000 3.172 159 I HA 0.018 4.188 4.170 0.000 0.000 0.278 159 I C 0.915 176.939 176.117 -0.155 0.000 1.174 159 I CA -0.016 61.159 61.300 -0.209 0.000 1.445 159 I CB 0.570 38.283 38.000 -0.478 0.000 1.175 159 I HN -0.058 nan 8.210 nan 0.000 0.447 160 C N 2.685 121.967 119.300 -0.030 0.000 2.394 160 C HA 0.231 4.692 4.460 0.000 0.000 0.362 160 C C 2.055 177.028 174.990 -0.029 0.000 1.268 160 C CA -0.742 58.311 59.018 0.058 0.000 1.828 160 C CB 0.258 28.128 27.740 0.217 0.000 2.442 160 C HN 0.387 nan 8.230 nan 0.000 0.549 161 V N 3.726 123.536 119.914 -0.174 0.000 3.444 161 V HA 0.132 4.252 4.120 0.000 0.000 0.271 161 V C 0.883 176.758 176.094 -0.364 0.000 1.188 161 V CA 1.324 63.435 62.300 -0.315 0.000 1.168 161 V CB -1.024 30.510 31.823 -0.482 0.000 0.810 161 V HN 0.806 nan 8.190 nan 0.000 0.500 162 F N 0.568 120.545 119.950 0.045 0.000 2.653 162 F HA 0.444 4.972 4.527 0.000 0.000 0.304 162 F C 0.864 176.692 175.800 0.046 0.000 1.092 162 F CA -0.273 57.752 58.000 0.042 0.000 1.279 162 F CB 0.226 39.252 39.000 0.043 0.000 1.044 162 F HN 0.052 nan 8.300 nan 0.000 0.564 163 T N 1.390 116.051 114.554 0.179 0.000 2.841 163 T HA 0.295 4.645 4.350 0.000 0.000 0.285 163 T C -0.081 174.681 174.700 0.103 0.000 0.991 163 T CA -0.852 61.336 62.100 0.146 0.000 0.966 163 T CB 1.493 70.453 68.868 0.154 0.000 0.962 163 T HN 0.251 nan 8.240 nan 0.000 0.438 164 N N 0.483 119.238 118.700 0.092 0.000 2.681 164 N HA 0.400 5.140 4.740 0.000 0.000 0.311 164 N C 0.497 176.025 175.510 0.030 0.000 1.303 164 N CA -0.849 52.224 53.050 0.038 0.000 0.926 164 N CB 0.937 39.427 38.487 0.004 0.000 1.136 164 N HN 0.459 nan 8.380 nan 0.000 0.592 165 T N -3.790 110.686 114.554 -0.130 0.000 3.174 165 T HA 0.140 4.490 4.350 0.000 0.000 0.269 165 T C 0.030 174.174 174.700 -0.927 0.000 1.017 165 T CA -0.570 61.262 62.100 -0.447 0.000 0.899 165 T CB -0.726 67.965 68.868 -0.295 0.000 1.077 165 T HN 0.481 nan 8.240 nan 0.000 0.552 166 N N 1.643 120.043 118.700 -0.499 0.000 2.469 166 N HA 0.268 5.008 4.740 0.000 0.000 0.239 166 N C -1.009 174.361 175.510 -0.233 0.000 1.053 166 N CA -0.544 52.277 53.050 -0.381 0.000 0.937 166 N CB 0.161 38.555 38.487 -0.155 0.000 1.163 166 N HN 0.346 nan 8.380 nan 0.000 0.509 167 F N 0.771 120.713 119.950 -0.014 0.000 2.380 167 F HA 0.368 4.895 4.527 0.000 0.000 0.321 167 F C 1.005 176.788 175.800 -0.029 0.000 1.103 167 F CA -0.719 57.264 58.000 -0.028 0.000 1.067 167 F CB 1.486 40.465 39.000 -0.034 0.000 1.265 167 F HN 0.114 nan 8.300 nan 0.000 0.517 168 T N 2.895 117.562 114.554 0.187 0.000 3.078 168 T HA 0.453 4.803 4.350 0.000 0.000 0.328 168 T C -0.671 174.038 174.700 0.014 0.000 0.987 168 T CA -0.384 61.759 62.100 0.071 0.000 1.049 168 T CB 0.387 69.267 68.868 0.020 0.000 1.011 168 T HN 0.288 nan 8.240 nan 0.000 0.463 169 I N 2.710 123.285 120.570 0.008 0.000 2.433 169 I HA 0.538 4.708 4.170 0.000 0.000 0.292 169 I C -0.250 175.859 176.117 -0.014 0.000 1.001 169 I CA -0.951 60.311 61.300 -0.064 0.000 1.119 169 I CB 1.872 39.759 38.000 -0.189 0.000 1.289 169 I HN 0.333 nan 8.210 nan 0.000 0.438 170 E N 5.491 125.678 120.200 -0.021 0.000 2.288 170 E HA 0.507 4.857 4.350 0.000 0.000 0.268 170 E C -1.157 175.458 176.600 0.026 0.000 0.885 170 E CA -0.631 55.782 56.400 0.023 0.000 0.767 170 E CB 2.936 32.653 29.700 0.028 0.000 1.220 170 E HN 0.714 nan 8.360 nan 0.000 0.427 171 E N 1.364 121.599 120.200 0.058 0.000 2.343 171 E HA 0.454 4.804 4.350 0.000 0.000 0.278 171 E C -1.089 175.547 176.600 0.059 0.000 0.910 171 E CA -0.732 55.704 56.400 0.060 0.000 0.757 171 E CB 1.267 31.024 29.700 0.095 0.000 1.218 171 E HN 0.215 nan 8.360 nan 0.000 0.435 172 L N 4.051 125.306 121.223 0.052 0.000 2.264 172 L HA 0.286 4.627 4.340 0.000 0.000 0.287 172 L C -1.357 175.540 176.870 0.046 0.000 1.039 172 L CA -1.869 53.003 54.840 0.052 0.000 0.829 172 L CB 0.967 43.059 42.059 0.056 0.000 1.211 172 L HN 0.591 nan 8.230 nan 0.000 0.427 173 P HA -0.189 nan 4.420 nan 0.000 0.214 173 P C 0.317 177.637 177.300 0.033 0.000 1.169 173 P CA 1.724 64.845 63.100 0.036 0.000 0.908 173 P CB 0.154 31.873 31.700 0.031 0.000 0.791 174 N N 0.000 118.721 118.700 0.035 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