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 1wub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKWNLDPSHT SIDFKVRHMG IASVRGSLKV LSGSVETDEA GRPIQVEAVI DATA SEQUENCE DAASIATGEP QRDGHLRSAD FLHAEQYPEI RFVSTQIEPL GGNRYRIQGN DATA SEQUENCE LTIRDITKPV TLEAEVSAPI KDPWGMQRVA ASASGQINRK DWNLTWNQVL DATA SEQUENCE ELGALLVGEE VKFNLEVEAV APAPVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 K N 1.704 122.041 120.400 -0.106 0.000 2.211 2 K HA 0.628 4.948 4.320 0.000 0.000 0.275 2 K C -2.138 174.369 176.600 -0.155 0.000 1.024 2 K CA -0.174 56.094 56.287 -0.031 0.000 0.887 2 K CB 0.979 33.469 32.500 -0.018 0.000 1.084 2 K HN 0.633 nan 8.250 nan 0.000 0.463 3 W N 2.694 124.000 121.300 0.010 0.000 2.606 3 W HA 0.404 5.064 4.660 0.000 0.000 0.332 3 W C -0.198 176.333 176.519 0.020 0.000 1.052 3 W CA -0.742 56.613 57.345 0.016 0.000 1.223 3 W CB 1.295 30.762 29.460 0.012 0.000 1.383 3 W HN 0.430 nan 8.180 nan 0.000 0.524 4 N N 2.505 121.346 118.700 0.234 0.000 2.400 4 N HA 0.315 5.055 4.740 0.000 0.000 0.288 4 N C -0.969 174.639 175.510 0.163 0.000 1.024 4 N CA -0.721 52.423 53.050 0.157 0.000 0.894 4 N CB 1.750 40.294 38.487 0.095 0.000 1.173 4 N HN 0.144 nan 8.380 nan 0.000 0.487 5 L N 1.677 122.976 121.223 0.126 0.000 2.490 5 L HA -0.013 4.327 4.340 0.000 0.000 0.274 5 L C 0.681 177.612 176.870 0.101 0.000 1.201 5 L CA 0.461 55.365 54.840 0.107 0.000 0.869 5 L CB -0.035 42.071 42.059 0.079 0.000 1.123 5 L HN 0.448 nan 8.230 nan 0.000 0.484 6 D N 5.398 125.866 120.400 0.114 0.000 2.380 6 D HA 0.243 4.883 4.640 0.000 0.000 0.230 6 D C -1.886 174.466 176.300 0.087 0.000 1.154 6 D CA -2.117 51.954 54.000 0.118 0.000 0.859 6 D CB 1.480 42.390 40.800 0.183 0.000 1.045 6 D HN 0.237 nan 8.370 nan 0.000 0.495 7 P HA -0.072 nan 4.420 nan 0.000 0.219 7 P C 1.009 178.292 177.300 -0.028 0.000 1.146 7 P CA 0.747 63.855 63.100 0.013 0.000 0.808 7 P CB 0.352 32.054 31.700 0.003 0.000 0.779 8 S N -2.077 113.585 115.700 -0.064 0.000 2.522 8 S HA -0.067 4.403 4.470 0.000 0.000 0.227 8 S C 0.577 174.895 174.600 -0.470 0.000 0.986 8 S CA 0.856 58.908 58.200 -0.246 0.000 0.929 8 S CB -0.764 62.258 63.200 -0.297 0.000 0.769 8 S HN 0.423 nan 8.310 nan 0.000 0.529 9 H N -0.111 118.972 119.070 0.023 0.000 2.637 9 H HA 0.322 4.878 4.556 0.000 0.000 0.245 9 H C -0.669 174.673 175.328 0.025 0.000 1.190 9 H CA -0.211 55.854 56.048 0.029 0.000 0.934 9 H CB 0.641 30.431 29.762 0.047 0.000 1.950 9 H HN 0.010 nan 8.280 nan 0.000 0.614 10 T N 1.293 115.892 114.554 0.074 0.000 2.807 10 T HA 0.500 4.850 4.350 0.000 0.000 0.279 10 T C -0.235 174.480 174.700 0.025 0.000 0.993 10 T CA -0.826 61.305 62.100 0.052 0.000 0.970 10 T CB 1.434 70.329 68.868 0.044 0.000 0.950 10 T HN 0.335 nan 8.240 nan 0.000 0.441 11 S N 2.717 118.432 115.700 0.025 0.000 2.526 11 S HA 0.785 5.255 4.470 0.000 0.000 0.293 11 S C -0.764 173.848 174.600 0.021 0.000 1.092 11 S CA -0.929 57.280 58.200 0.015 0.000 0.980 11 S CB 1.083 64.290 63.200 0.011 0.000 1.048 11 S HN 0.609 nan 8.310 nan 0.000 0.483 12 I N 2.231 122.814 120.570 0.022 0.000 2.411 12 I HA 0.410 4.580 4.170 0.000 0.000 0.284 12 I C -0.964 175.189 176.117 0.061 0.000 1.012 12 I CA -0.400 60.928 61.300 0.046 0.000 1.119 12 I CB 1.466 39.481 38.000 0.025 0.000 1.261 12 I HN 0.652 nan 8.210 nan 0.000 0.448 13 D N 7.053 127.499 120.400 0.077 0.000 2.362 13 D HA 0.539 5.179 4.640 0.000 0.000 0.247 13 D C -1.005 175.366 176.300 0.119 0.000 1.050 13 D CA -0.167 53.831 54.000 -0.004 0.000 0.839 13 D CB 2.925 43.695 40.800 -0.050 0.000 1.283 13 D HN 0.249 nan 8.370 nan 0.000 0.477 14 F N -0.922 119.059 119.950 0.052 0.000 2.620 14 F HA 0.662 5.189 4.527 0.000 0.000 0.320 14 F C -0.900 174.918 175.800 0.030 0.000 1.069 14 F CA -1.004 57.042 58.000 0.076 0.000 0.953 14 F CB 1.612 40.657 39.000 0.075 0.000 1.322 14 F HN -0.094 nan 8.300 nan 0.000 0.479 15 K N 1.668 122.257 120.400 0.315 0.000 2.464 15 K HA 0.748 5.068 4.320 0.000 0.000 0.253 15 K C -1.916 174.801 176.600 0.196 0.000 0.933 15 K CA -1.040 55.348 56.287 0.169 0.000 0.801 15 K CB 3.115 35.653 32.500 0.063 0.000 1.271 15 K HN 0.581 nan 8.250 nan 0.000 0.430 16 V N 2.301 122.295 119.914 0.135 0.000 2.709 16 V HA 0.404 4.524 4.120 0.000 0.000 0.308 16 V C -0.322 175.788 176.094 0.026 0.000 1.062 16 V CA -1.089 61.250 62.300 0.065 0.000 0.901 16 V CB 1.945 33.782 31.823 0.024 0.000 1.003 16 V HN 0.673 nan 8.190 nan 0.000 0.425 17 R N 2.548 123.056 120.500 0.014 0.000 2.537 17 R HA 0.271 4.612 4.340 0.000 0.000 0.280 17 R C -0.173 176.147 176.300 0.032 0.000 1.058 17 R CA -0.176 55.935 56.100 0.017 0.000 1.057 17 R CB 0.343 30.645 30.300 0.002 0.000 0.973 17 R HN 0.780 nan 8.270 nan 0.000 0.438 18 H N 4.437 123.465 119.070 -0.071 0.000 2.589 18 H HA 0.109 4.665 4.556 0.000 0.000 0.335 18 H C 0.188 175.481 175.328 -0.059 0.000 1.019 18 H CA -0.382 55.613 56.048 -0.088 0.000 1.213 18 H CB 0.725 30.437 29.762 -0.082 0.000 1.472 18 H HN 0.649 nan 8.280 nan 0.000 0.508 19 M N 3.822 123.183 119.600 -0.400 0.000 2.703 19 M HA -0.300 4.180 4.480 0.000 0.000 0.186 19 M C 1.157 177.359 176.300 -0.163 0.000 0.582 19 M CA 1.113 56.217 55.300 -0.326 0.000 0.578 19 M CB -1.796 30.522 32.600 -0.470 0.000 2.115 19 M HN 1.021 nan 8.290 nan 0.000 0.611 20 G N 0.299 109.038 108.800 -0.103 0.000 2.257 20 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 20 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 20 G C 0.409 175.284 174.900 -0.041 0.000 0.984 20 G CA 1.040 46.107 45.100 -0.056 0.000 0.626 20 G HN 0.857 nan 8.290 nan 0.000 0.540 21 I N -2.429 118.111 120.570 -0.050 0.000 4.035 21 I HA 0.821 4.991 4.170 0.000 0.000 0.321 21 I C 1.033 177.147 176.117 -0.005 0.000 1.289 21 I CA 0.653 61.937 61.300 -0.028 0.000 1.236 21 I CB 0.453 38.431 38.000 -0.035 0.000 1.076 21 I HN 0.712 nan 8.210 nan 0.000 0.418 22 A N -0.217 122.611 122.820 0.012 0.000 2.567 22 A HA 0.868 5.189 4.320 0.000 0.000 0.289 22 A C -0.872 176.743 177.584 0.052 0.000 1.177 22 A CA -0.539 51.522 52.037 0.040 0.000 0.694 22 A CB 1.210 20.255 19.000 0.074 0.000 1.292 22 A HN -0.012 nan 8.150 nan 0.000 0.425 23 S N -0.880 114.843 115.700 0.037 0.000 2.513 23 S HA 0.613 5.083 4.470 0.000 0.000 0.299 23 S C -0.962 173.635 174.600 -0.004 0.000 1.087 23 S CA -0.355 57.860 58.200 0.025 0.000 1.012 23 S CB 1.576 64.780 63.200 0.007 0.000 1.044 23 S HN 0.739 nan 8.310 nan 0.000 0.485 24 V N 4.493 124.391 119.914 -0.026 0.000 2.439 24 V HA 0.466 4.586 4.120 0.000 0.000 0.282 24 V C 0.162 176.217 176.094 -0.066 0.000 1.039 24 V CA -0.426 61.826 62.300 -0.079 0.000 0.913 24 V CB 1.188 32.931 31.823 -0.133 0.000 0.983 24 V HN 0.743 nan 8.190 nan 0.000 0.460 25 R N 2.701 123.123 120.500 -0.130 0.000 2.604 25 R HA 0.811 5.151 4.340 0.000 0.000 0.287 25 R C 0.067 176.107 176.300 -0.433 0.000 0.970 25 R CA -0.477 55.475 56.100 -0.247 0.000 0.946 25 R CB 2.080 32.265 30.300 -0.191 0.000 1.127 25 R HN 0.879 nan 8.270 nan 0.000 0.473 26 G N -0.163 108.049 108.800 -0.980 0.000 2.682 26 G HA2 0.494 4.454 3.960 0.000 0.000 0.290 26 G HA3 0.494 4.454 3.960 0.000 0.000 0.290 26 G C -1.307 172.891 174.900 -1.170 0.000 1.425 26 G CA -0.546 43.862 45.100 -1.154 0.000 0.807 26 G HN 0.567 nan 8.290 nan 0.000 0.482 27 S N -1.248 114.148 115.700 -0.506 0.000 2.632 27 S HA 0.868 5.338 4.470 0.000 0.000 0.289 27 S C -1.096 173.568 174.600 0.108 0.000 1.115 27 S CA -0.796 57.308 58.200 -0.161 0.000 0.889 27 S CB 1.945 65.081 63.200 -0.107 0.000 1.116 27 S HN 0.641 nan 8.310 nan 0.000 0.486 28 L N 0.629 121.925 121.223 0.122 0.000 2.388 28 L HA 0.598 4.938 4.340 0.000 0.000 0.264 28 L C -0.516 176.379 176.870 0.042 0.000 0.998 28 L CA -0.784 54.118 54.840 0.103 0.000 0.817 28 L CB 2.344 44.465 42.059 0.104 0.000 1.338 28 L HN 0.663 nan 8.230 nan 0.000 0.414 29 K N 1.159 121.576 120.400 0.028 0.000 2.156 29 K HA 0.521 4.841 4.320 0.000 0.000 0.271 29 K C -0.958 175.647 176.600 0.009 0.000 0.995 29 K CA -0.692 55.602 56.287 0.011 0.000 0.890 29 K CB 2.176 34.679 32.500 0.006 0.000 1.073 29 K HN 0.205 nan 8.250 nan 0.000 0.454 30 V N 4.973 124.890 119.914 0.005 0.000 2.546 30 V HA 0.061 4.181 4.120 0.000 0.000 0.284 30 V C 1.354 177.455 176.094 0.011 0.000 1.050 30 V CA -0.074 62.231 62.300 0.009 0.000 0.981 30 V CB 1.116 32.947 31.823 0.013 0.000 0.990 30 V HN 0.746 nan 8.190 nan 0.000 0.474 31 L N 3.109 124.341 121.223 0.016 0.000 2.145 31 L HA 0.152 4.492 4.340 0.000 0.000 0.201 31 L C 0.907 177.790 176.870 0.021 0.000 1.075 31 L CA 0.947 55.796 54.840 0.016 0.000 0.773 31 L CB 0.187 42.256 42.059 0.016 0.000 0.936 31 L HN 0.863 nan 8.230 nan 0.000 0.451 32 S N -1.870 113.847 115.700 0.029 0.000 2.615 32 S HA 0.798 5.268 4.470 0.000 0.000 0.269 32 S C -0.631 173.998 174.600 0.049 0.000 1.161 32 S CA -0.171 58.051 58.200 0.037 0.000 0.817 32 S CB 2.145 65.365 63.200 0.034 0.000 1.131 32 S HN 0.193 nan 8.310 nan 0.000 0.467 33 G N 0.001 108.836 108.800 0.059 0.000 2.451 33 G HA2 0.707 4.667 3.960 0.000 0.000 0.292 33 G HA3 0.707 4.667 3.960 0.000 0.000 0.292 33 G C -1.118 173.832 174.900 0.084 0.000 1.427 33 G CA -0.043 45.101 45.100 0.073 0.000 0.792 33 G HN 1.914 nan 8.290 nan 0.000 0.498 34 S N -1.974 113.782 115.700 0.094 0.000 2.596 34 S HA 0.832 5.302 4.470 0.000 0.000 0.270 34 S C -1.468 173.203 174.600 0.119 0.000 1.155 34 S CA -0.807 57.461 58.200 0.112 0.000 0.827 34 S CB 1.936 65.193 63.200 0.096 0.000 1.130 34 S HN 1.374 nan 8.310 nan 0.000 0.467 35 V N 1.050 121.058 119.914 0.156 0.000 2.638 35 V HA 0.583 4.703 4.120 0.000 0.000 0.306 35 V C -0.469 175.741 176.094 0.194 0.000 1.052 35 V CA -0.553 61.827 62.300 0.132 0.000 0.885 35 V CB 1.578 33.438 31.823 0.061 0.000 0.999 35 V HN 1.017 nan 8.190 nan 0.000 0.424 36 E N 2.625 122.903 120.200 0.129 0.000 2.191 36 E HA 0.647 4.997 4.350 0.000 0.000 0.278 36 E C -0.544 176.129 176.600 0.121 0.000 0.972 36 E CA -0.404 56.079 56.400 0.137 0.000 0.804 36 E CB 1.650 31.398 29.700 0.080 0.000 1.110 36 E HN 0.863 nan 8.360 nan 0.000 0.394 37 T N 1.101 115.757 114.554 0.171 0.000 2.885 37 T HA 0.345 4.695 4.350 0.000 0.000 0.285 37 T C -0.142 174.617 174.700 0.098 0.000 1.019 37 T CA -1.083 61.092 62.100 0.126 0.000 1.010 37 T CB 1.382 70.368 68.868 0.196 0.000 1.022 37 T HN 0.493 nan 8.240 nan 0.000 0.466 38 D N 1.145 121.587 120.400 0.069 0.000 2.414 38 D HA 0.173 4.813 4.640 0.000 0.000 0.259 38 D C 1.111 177.452 176.300 0.068 0.000 1.269 38 D CA -0.559 53.477 54.000 0.061 0.000 1.028 38 D CB 0.365 41.197 40.800 0.053 0.000 1.093 38 D HN 0.388 nan 8.370 nan 0.000 0.545 39 E N -0.425 119.808 120.200 0.055 0.000 2.160 39 E HA -0.119 4.231 4.350 0.000 0.000 0.195 39 E C 1.831 178.466 176.600 0.059 0.000 0.991 39 E CA 1.634 58.065 56.400 0.051 0.000 0.810 39 E CB -0.845 28.878 29.700 0.039 0.000 0.742 39 E HN 0.605 nan 8.360 nan 0.000 0.466 40 A N -0.181 122.677 122.820 0.062 0.000 2.235 40 A HA 0.262 4.582 4.320 0.000 0.000 0.208 40 A C 1.658 179.291 177.584 0.081 0.000 1.172 40 A CA 1.059 53.136 52.037 0.067 0.000 0.786 40 A CB -0.422 18.619 19.000 0.067 0.000 0.804 40 A HN 0.271 nan 8.150 nan 0.000 0.479 41 G N -0.823 108.031 108.800 0.089 0.000 2.147 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 41 G C 0.177 175.107 174.900 0.050 0.000 1.005 41 G CA 0.167 45.326 45.100 0.100 0.000 0.713 41 G HN 0.541 nan 8.290 nan 0.000 0.515 42 R N 0.650 121.179 120.500 0.048 0.000 2.357 42 R HA 0.353 4.693 4.340 0.000 0.000 0.296 42 R C -2.417 173.805 176.300 -0.130 0.000 1.052 42 R CA -1.750 54.343 56.100 -0.011 0.000 0.988 42 R CB 1.059 31.443 30.300 0.139 0.000 1.025 42 R HN 0.115 nan 8.270 nan 0.000 0.469 43 P HA 0.005 nan 4.420 nan 0.000 0.267 43 P C 0.228 177.447 177.300 -0.137 0.000 1.209 43 P CA 0.098 63.044 63.100 -0.257 0.000 0.763 43 P CB 0.660 32.121 31.700 -0.397 0.000 0.816 44 I N 1.066 121.615 120.570 -0.035 0.000 4.032 44 I HA 0.140 4.310 4.170 0.000 0.000 0.313 44 I C 0.885 177.014 176.117 0.021 0.000 1.272 44 I CA 0.913 62.217 61.300 0.008 0.000 1.307 44 I CB -0.433 37.582 38.000 0.026 0.000 1.155 44 I HN 0.369 nan 8.210 nan 0.000 0.431 45 Q N 1.261 121.076 119.800 0.026 0.000 2.345 45 Q HA 0.604 4.944 4.340 0.000 0.000 0.275 45 Q C -1.563 174.469 176.000 0.054 0.000 1.063 45 Q CA -0.517 55.307 55.803 0.034 0.000 0.819 45 Q CB 2.998 31.753 28.738 0.027 0.000 1.356 45 Q HN -0.066 nan 8.270 nan 0.000 0.418 46 V N 2.414 122.374 119.914 0.077 0.000 2.888 46 V HA 0.947 5.068 4.120 0.000 0.000 0.309 46 V C -2.131 174.048 176.094 0.143 0.000 1.114 46 V CA -0.144 62.232 62.300 0.127 0.000 0.940 46 V CB 2.125 34.038 31.823 0.152 0.000 1.021 46 V HN 1.028 nan 8.190 nan 0.000 0.426 47 E N 5.138 125.423 120.200 0.142 0.000 2.356 47 E HA 0.941 5.291 4.350 0.000 0.000 0.275 47 E C -0.881 175.817 176.600 0.164 0.000 0.904 47 E CA -0.321 56.157 56.400 0.131 0.000 0.757 47 E CB 2.080 31.807 29.700 0.045 0.000 1.232 47 E HN 1.468 nan 8.360 nan 0.000 0.442 48 A N 1.298 124.232 122.820 0.190 0.000 2.572 48 A HA 0.710 5.030 4.320 0.000 0.000 0.295 48 A C -1.389 176.254 177.584 0.098 0.000 1.072 48 A CA -0.852 51.262 52.037 0.129 0.000 0.691 48 A CB 1.731 20.800 19.000 0.116 0.000 1.291 48 A HN 0.495 nan 8.150 nan 0.000 0.404 49 V N 2.060 122.011 119.914 0.060 0.000 2.487 49 V HA 0.516 4.636 4.120 0.000 0.000 0.298 49 V C -0.535 175.576 176.094 0.027 0.000 1.028 49 V CA -0.185 62.140 62.300 0.041 0.000 0.860 49 V CB 1.332 33.175 31.823 0.034 0.000 0.991 49 V HN 0.717 nan 8.190 nan 0.000 0.427 50 I N 2.999 123.578 120.570 0.015 0.000 2.493 50 I HA 0.381 4.551 4.170 0.000 0.000 0.298 50 I C -0.329 175.793 176.117 0.008 0.000 0.998 50 I CA -0.522 60.780 61.300 0.003 0.000 1.137 50 I CB 1.987 39.973 38.000 -0.023 0.000 1.310 50 I HN 0.540 nan 8.210 nan 0.000 0.445 51 D N 4.846 125.254 120.400 0.013 0.000 2.344 51 D HA 0.232 4.872 4.640 0.000 0.000 0.253 51 D C 0.869 177.185 176.300 0.027 0.000 1.255 51 D CA 0.005 54.017 54.000 0.021 0.000 0.894 51 D CB 1.568 42.380 40.800 0.020 0.000 1.067 51 D HN 0.637 nan 8.370 nan 0.000 0.492 52 A N 4.066 126.904 122.820 0.031 0.000 1.972 52 A HA -0.067 4.253 4.320 0.000 0.000 0.219 52 A C 2.029 179.650 177.584 0.063 0.000 1.169 52 A CA 1.611 53.672 52.037 0.039 0.000 0.635 52 A CB -0.422 18.607 19.000 0.048 0.000 0.810 52 A HN 0.633 nan 8.150 nan 0.000 0.446 53 A N 0.166 123.021 122.820 0.059 0.000 2.209 53 A HA 0.078 4.398 4.320 0.000 0.000 0.212 53 A C 2.185 179.806 177.584 0.062 0.000 1.158 53 A CA 1.590 53.666 52.037 0.066 0.000 0.742 53 A CB -0.691 18.341 19.000 0.054 0.000 0.790 53 A HN 0.943 nan 8.150 nan 0.000 0.472 54 S N -0.695 115.039 115.700 0.056 0.000 2.558 54 S HA 0.155 4.625 4.470 0.000 0.000 0.217 54 S C 0.669 175.314 174.600 0.074 0.000 0.975 54 S CA -0.281 57.950 58.200 0.052 0.000 0.912 54 S CB -0.689 62.533 63.200 0.037 0.000 0.776 54 S HN 0.497 nan 8.310 nan 0.000 0.526 55 I N 2.346 122.978 120.570 0.103 0.000 2.826 55 I HA 0.289 4.459 4.170 0.000 0.000 0.295 55 I C -0.012 176.186 176.117 0.135 0.000 1.213 55 I CA 0.301 61.699 61.300 0.163 0.000 1.436 55 I CB 0.326 38.437 38.000 0.184 0.000 1.348 55 I HN 0.405 nan 8.210 nan 0.000 0.570 56 A N 4.391 127.286 122.820 0.126 0.000 2.437 56 A HA 0.542 4.862 4.320 0.000 0.000 0.293 56 A C 0.084 177.665 177.584 -0.006 0.000 1.038 56 A CA 0.001 52.067 52.037 0.048 0.000 0.708 56 A CB 1.241 20.247 19.000 0.011 0.000 1.251 56 A HN 0.767 nan 8.150 nan 0.000 0.409 57 T N -1.466 113.087 114.554 -0.001 0.000 3.111 57 T HA 0.475 4.826 4.350 0.000 0.000 0.284 57 T C 1.204 175.871 174.700 -0.055 0.000 0.983 57 T CA 0.827 62.896 62.100 -0.052 0.000 0.900 57 T CB 0.199 69.063 68.868 -0.006 0.000 1.132 57 T HN 2.511 nan 8.240 nan 0.000 0.531 58 G N 1.026 109.806 108.800 -0.034 0.000 2.141 58 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 58 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 58 G C -0.271 174.616 174.900 -0.020 0.000 0.982 58 G CA 0.134 45.215 45.100 -0.032 0.000 0.662 58 G HN 0.696 nan 8.290 nan 0.000 0.527 59 E N 0.238 120.433 120.200 -0.008 0.000 2.265 59 E HA 0.381 4.731 4.350 0.000 0.000 0.262 59 E C -1.682 174.931 176.600 0.021 0.000 0.889 59 E CA -1.706 54.696 56.400 0.003 0.000 0.789 59 E CB 2.139 31.837 29.700 -0.003 0.000 1.221 59 E HN 0.073 nan 8.360 nan 0.000 0.414 60 P HA -0.160 nan 4.420 nan 0.000 0.216 60 P C 1.019 178.344 177.300 0.041 0.000 1.150 60 P CA 1.131 64.248 63.100 0.029 0.000 0.837 60 P CB 0.581 32.293 31.700 0.020 0.000 0.786 61 Q N -0.511 119.312 119.800 0.039 0.000 2.079 61 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 61 Q C 2.576 178.627 176.000 0.085 0.000 0.974 61 Q CA 1.089 56.919 55.803 0.045 0.000 0.840 61 Q CB -0.294 28.461 28.738 0.029 0.000 0.898 61 Q HN 0.178 nan 8.270 nan 0.000 0.430 62 R N 0.791 121.347 120.500 0.093 0.000 2.081 62 R HA -0.168 4.172 4.340 0.000 0.000 0.235 62 R C 1.333 177.718 176.300 0.142 0.000 1.131 62 R CA 1.853 58.040 56.100 0.145 0.000 0.960 62 R CB 0.010 30.367 30.300 0.095 0.000 0.856 62 R HN 0.184 nan 8.270 nan 0.000 0.436 63 D N -0.315 120.144 120.400 0.098 0.000 2.117 63 D HA -0.109 4.531 4.640 0.000 0.000 0.197 63 D C 1.774 178.140 176.300 0.110 0.000 0.987 63 D CA 1.543 55.602 54.000 0.098 0.000 0.829 63 D CB -0.646 40.198 40.800 0.074 0.000 0.961 63 D HN 0.522 nan 8.370 nan 0.000 0.460 64 G N 0.080 108.941 108.800 0.101 0.000 2.469 64 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 64 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 64 G C 1.583 176.573 174.900 0.150 0.000 1.150 64 G CA 1.220 46.381 45.100 0.102 0.000 0.763 64 G HN 0.323 nan 8.290 nan 0.000 0.561 65 H N 0.815 119.902 119.070 0.028 0.000 2.353 65 H HA 0.113 4.669 4.556 0.000 0.000 0.300 65 H C 2.615 177.957 175.328 0.023 0.000 1.090 65 H CA 1.187 57.230 56.048 -0.007 0.000 1.327 65 H CB -0.482 29.262 29.762 -0.030 0.000 1.383 65 H HN 0.284 nan 8.280 nan 0.000 0.508 66 L N -0.186 121.085 121.223 0.080 0.000 2.079 66 L HA -0.164 4.176 4.340 0.000 0.000 0.210 66 L C 2.677 179.702 176.870 0.258 0.000 1.081 66 L CA 1.505 56.393 54.840 0.079 0.000 0.752 66 L CB -0.280 41.828 42.059 0.081 0.000 0.896 66 L HN 0.222 nan 8.230 nan 0.000 0.433 67 R N -0.250 120.365 120.500 0.191 0.000 2.240 67 R HA 0.006 4.346 4.340 0.000 0.000 0.203 67 R C 1.349 177.761 176.300 0.187 0.000 1.011 67 R CA 0.425 56.634 56.100 0.182 0.000 1.007 67 R CB -0.044 30.338 30.300 0.137 0.000 0.911 67 R HN 0.416 nan 8.270 nan 0.000 0.468 68 S N 0.101 115.903 115.700 0.170 0.000 2.606 68 S HA 0.149 4.619 4.470 0.000 0.000 0.257 68 S C 1.358 175.977 174.600 0.031 0.000 1.327 68 S CA -0.123 58.142 58.200 0.108 0.000 0.984 68 S CB 1.351 64.615 63.200 0.107 0.000 0.941 68 S HN 0.200 nan 8.310 nan 0.000 0.576 69 A N 0.170 122.877 122.820 -0.189 0.000 2.125 69 A HA -0.045 4.275 4.320 0.000 0.000 0.219 69 A C 1.495 178.958 177.584 -0.203 0.000 1.156 69 A CA 1.670 53.366 52.037 -0.568 0.000 0.671 69 A CB -1.139 17.454 19.000 -0.677 0.000 0.794 69 A HN 0.913 nan 8.150 nan 0.000 0.459 70 D N -2.827 117.552 120.400 -0.035 0.000 2.347 70 D HA 0.185 4.825 4.640 0.000 0.000 0.215 70 D C 0.833 177.201 176.300 0.112 0.000 0.976 70 D CA 0.837 54.862 54.000 0.041 0.000 0.884 70 D CB 0.073 40.945 40.800 0.119 0.000 0.915 70 D HN 0.567 nan 8.370 nan 0.000 0.526 71 F N -1.440 118.470 119.950 -0.066 0.000 1.974 71 F HA 0.267 4.794 4.527 0.000 0.000 0.217 71 F C 0.700 176.517 175.800 0.028 0.000 1.278 71 F CA -0.505 57.458 58.000 -0.061 0.000 1.241 71 F CB -0.025 38.886 39.000 -0.148 0.000 1.985 71 F HN -0.357 nan 8.300 nan 0.000 0.120 72 L N 0.446 121.739 121.223 0.116 0.000 2.275 72 L HA -0.100 4.240 4.340 0.000 0.000 0.215 72 L C 0.094 177.087 176.870 0.205 0.000 1.119 72 L CA 1.240 56.100 54.840 0.034 0.000 0.790 72 L CB -0.596 41.540 42.059 0.127 0.000 0.919 72 L HN 0.535 nan 8.230 nan 0.000 0.443 73 H N -0.165 118.981 119.070 0.125 0.000 2.672 73 H HA -0.205 4.351 4.556 0.000 0.000 0.325 73 H C 1.173 176.602 175.328 0.168 0.000 1.158 73 H CA 0.095 56.239 56.048 0.159 0.000 1.134 73 H CB -0.803 29.095 29.762 0.226 0.000 1.553 73 H HN 0.386 nan 8.280 nan 0.000 0.419 74 A N 0.731 123.709 122.820 0.264 0.000 2.067 74 A HA -0.138 4.183 4.320 0.000 0.000 0.219 74 A C 2.338 179.969 177.584 0.079 0.000 1.158 74 A CA 1.342 53.470 52.037 0.153 0.000 0.661 74 A CB 0.012 19.087 19.000 0.124 0.000 0.801 74 A HN 0.518 nan 8.150 nan 0.000 0.452 75 E N -0.430 119.828 120.200 0.096 0.000 2.077 75 E HA -0.233 4.117 4.350 0.000 0.000 0.193 75 E C 2.097 178.597 176.600 -0.167 0.000 0.989 75 E CA 1.594 57.995 56.400 0.003 0.000 0.800 75 E CB -0.241 29.498 29.700 0.065 0.000 0.746 75 E HN 0.891 nan 8.360 nan 0.000 0.452 76 Q N -0.849 118.687 119.800 -0.440 0.000 2.212 76 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 76 Q C -0.090 175.490 176.000 -0.699 0.000 0.950 76 Q CA 0.647 56.005 55.803 -0.741 0.000 0.863 76 Q CB 0.321 28.259 28.738 -1.333 0.000 0.944 76 Q HN 0.205 nan 8.270 nan 0.000 0.465 77 Y N 0.456 120.652 120.300 -0.174 0.000 2.787 77 Y HA 0.318 4.868 4.550 -0.000 0.000 0.352 77 Y C -1.878 173.995 175.900 -0.046 0.000 1.027 77 Y CA -2.170 55.878 58.100 -0.088 0.000 1.219 77 Y CB 1.483 39.901 38.460 -0.071 0.000 1.110 77 Y HN 0.190 nan 8.280 nan 0.000 0.614 78 P HA -0.084 nan 4.420 nan 0.000 0.230 78 P C -0.324 177.006 177.300 0.050 0.000 1.158 78 P CA 1.034 64.161 63.100 0.045 0.000 0.769 78 P CB 0.770 32.479 31.700 0.014 0.000 0.807 79 E N -0.465 119.772 120.200 0.062 0.000 2.277 79 E HA 0.565 4.915 4.350 0.000 0.000 0.266 79 E C -0.461 176.153 176.600 0.022 0.000 0.901 79 E CA -0.956 55.467 56.400 0.038 0.000 0.782 79 E CB 2.210 31.932 29.700 0.036 0.000 1.228 79 E HN -0.049 nan 8.360 nan 0.000 0.424 80 I N 1.737 122.303 120.570 -0.006 0.000 2.404 80 I HA 0.417 4.587 4.170 0.000 0.000 0.293 80 I C -0.308 175.807 176.117 -0.004 0.000 0.992 80 I CA -0.618 60.659 61.300 -0.040 0.000 1.149 80 I CB 1.634 39.576 38.000 -0.096 0.000 1.315 80 I HN 0.262 nan 8.210 nan 0.000 0.446 81 R N 5.592 126.102 120.500 0.017 0.000 2.599 81 R HA 0.541 4.881 4.340 0.000 0.000 0.295 81 R C -1.831 174.535 176.300 0.110 0.000 0.963 81 R CA -0.515 55.617 56.100 0.054 0.000 0.883 81 R CB 1.723 32.043 30.300 0.033 0.000 1.171 81 R HN 0.492 nan 8.270 nan 0.000 0.450 82 F N 4.763 124.700 119.950 -0.021 0.000 2.507 82 F HA 0.605 5.132 4.527 0.000 0.000 0.325 82 F C -1.512 174.294 175.800 0.010 0.000 1.116 82 F CA -0.606 57.389 58.000 -0.008 0.000 0.930 82 F CB 1.677 40.659 39.000 -0.030 0.000 1.146 82 F HN 0.179 nan 8.300 nan 0.000 0.447 83 V N 4.920 124.325 119.914 -0.848 0.000 2.623 83 V HA 0.379 4.499 4.120 0.000 0.000 0.304 83 V C -0.490 175.084 176.094 -0.867 0.000 1.054 83 V CA -0.888 61.044 62.300 -0.613 0.000 0.882 83 V CB 1.749 33.411 31.823 -0.269 0.000 1.002 83 V HN 0.896 nan 8.190 nan 0.000 0.424 84 S N 2.257 117.630 115.700 -0.545 0.000 2.585 84 S HA 0.339 4.809 4.470 0.000 0.000 0.273 84 S C 0.873 175.383 174.600 -0.150 0.000 1.339 84 S CA 0.373 58.408 58.200 -0.273 0.000 1.028 84 S CB 1.392 64.608 63.200 0.027 0.000 0.906 84 S HN 1.038 nan 8.310 nan 0.000 0.528 85 T N -2.062 112.449 114.554 -0.072 0.000 2.955 85 T HA 0.307 4.657 4.350 0.000 0.000 0.251 85 T C 0.304 175.008 174.700 0.007 0.000 1.002 85 T CA -0.245 61.834 62.100 -0.035 0.000 0.970 85 T CB -0.031 68.818 68.868 -0.032 0.000 1.091 85 T HN 0.691 nan 8.240 nan 0.000 0.495 86 Q N 0.417 120.239 119.800 0.036 0.000 2.327 86 Q HA 0.469 4.809 4.340 0.000 0.000 0.265 86 Q C -2.170 173.881 176.000 0.084 0.000 0.993 86 Q CA -0.470 55.365 55.803 0.054 0.000 0.885 86 Q CB 2.334 31.102 28.738 0.051 0.000 1.379 86 Q HN 0.473 nan 8.270 nan 0.000 0.408 87 I N 2.460 123.082 120.570 0.086 0.000 2.389 87 I HA 0.359 4.529 4.170 0.000 0.000 0.288 87 I C -0.126 176.078 176.117 0.146 0.000 0.999 87 I CA -0.553 60.820 61.300 0.120 0.000 1.129 87 I CB 1.926 39.980 38.000 0.090 0.000 1.288 87 I HN 0.476 nan 8.210 nan 0.000 0.444 88 E N 8.496 128.794 120.200 0.163 0.000 2.113 88 E HA 0.381 4.731 4.350 0.000 0.000 0.273 88 E C -2.482 174.211 176.600 0.155 0.000 0.924 88 E CA -2.021 54.459 56.400 0.133 0.000 0.764 88 E CB 1.615 31.362 29.700 0.079 0.000 1.104 88 E HN 0.221 nan 8.360 nan 0.000 0.406 89 P HA 0.052 nan 4.420 nan 0.000 0.271 89 P C 0.036 177.235 177.300 -0.168 0.000 1.220 89 P CA 0.192 63.221 63.100 -0.118 0.000 0.768 89 P CB 0.646 32.343 31.700 -0.004 0.000 0.848 90 L N 1.738 122.788 121.223 -0.287 0.000 2.616 90 L HA 0.412 4.752 4.340 0.000 0.000 0.229 90 L C 0.925 177.699 176.870 -0.160 0.000 1.110 90 L CA 0.130 54.871 54.840 -0.166 0.000 0.884 90 L CB -0.340 41.641 42.059 -0.131 0.000 1.115 90 L HN 0.657 nan 8.230 nan 0.000 0.481 91 G N -0.561 108.109 108.800 -0.218 0.000 2.770 91 G HA2 0.296 4.257 3.960 0.000 0.000 0.686 91 G HA3 0.296 4.257 3.960 0.000 0.000 0.686 91 G C 0.132 174.931 174.900 -0.169 0.000 1.180 91 G CA -0.558 44.450 45.100 -0.153 0.000 0.767 91 G HN 0.535 nan 8.290 nan 0.000 0.646 92 G N 1.796 110.526 108.800 -0.118 0.000 2.527 92 G HA2 -0.052 3.908 3.960 0.000 0.000 0.268 92 G HA3 -0.052 3.908 3.960 0.000 0.000 0.268 92 G C 0.967 175.799 174.900 -0.113 0.000 1.175 92 G CA 0.975 46.023 45.100 -0.086 0.000 0.962 92 G HN 2.495 nan 8.290 nan 0.000 0.560 93 N N 0.988 119.640 118.700 -0.080 0.000 2.268 93 N HA 0.126 4.866 4.740 0.000 0.000 0.204 93 N C 0.558 176.030 175.510 -0.063 0.000 1.124 93 N CA 0.182 53.223 53.050 -0.014 0.000 0.838 93 N CB 0.204 38.709 38.487 0.031 0.000 0.994 93 N HN 0.582 nan 8.380 nan 0.000 0.489 94 R N 0.523 120.867 120.500 -0.261 0.000 2.428 94 R HA 0.363 4.703 4.340 0.000 0.000 0.294 94 R C -1.032 174.926 176.300 -0.571 0.000 1.000 94 R CA -0.337 55.624 56.100 -0.231 0.000 0.960 94 R CB 0.743 30.955 30.300 -0.147 0.000 1.076 94 R HN 0.159 nan 8.270 nan 0.000 0.475 95 Y N 0.185 120.486 120.300 0.002 0.000 2.504 95 Y HA 0.364 4.914 4.550 0.000 0.000 0.344 95 Y C 0.167 176.080 175.900 0.021 0.000 1.023 95 Y CA -0.849 57.258 58.100 0.013 0.000 1.020 95 Y CB 2.120 40.589 38.460 0.015 0.000 1.282 95 Y HN 0.338 nan 8.280 nan 0.000 0.454 96 R N 3.441 124.039 120.500 0.163 0.000 2.255 96 R HA 0.669 5.009 4.340 0.000 0.000 0.326 96 R C -1.579 174.814 176.300 0.154 0.000 0.986 96 R CA -0.343 55.831 56.100 0.125 0.000 0.847 96 R CB 0.486 30.833 30.300 0.080 0.000 1.111 96 R HN 0.734 nan 8.270 nan 0.000 0.452 97 I N 4.882 125.548 120.570 0.160 0.000 2.355 97 I HA 0.206 4.376 4.170 0.000 0.000 0.288 97 I C -0.171 176.082 176.117 0.227 0.000 0.999 97 I CA -0.814 60.602 61.300 0.195 0.000 1.163 97 I CB 1.668 39.797 38.000 0.215 0.000 1.316 97 I HN 0.400 nan 8.210 nan 0.000 0.454 98 Q N 4.836 124.752 119.800 0.193 0.000 2.230 98 Q HA 0.733 5.074 4.340 0.000 0.000 0.253 98 Q C 0.087 176.201 176.000 0.190 0.000 0.919 98 Q CA -0.413 55.499 55.803 0.183 0.000 0.908 98 Q CB 2.565 31.369 28.738 0.109 0.000 1.245 98 Q HN 0.901 nan 8.270 nan 0.000 0.437 99 G N 1.492 110.414 108.800 0.204 0.000 2.606 99 G HA2 0.368 4.328 3.960 0.000 0.000 0.300 99 G HA3 0.368 4.328 3.960 0.000 0.000 0.300 99 G C -1.313 173.570 174.900 -0.028 0.000 1.360 99 G CA -0.664 44.394 45.100 -0.070 0.000 0.783 99 G HN 0.414 nan 8.290 nan 0.000 0.484 100 N N -0.120 118.433 118.700 -0.245 0.000 2.372 100 N HA 0.541 5.281 4.740 0.000 0.000 0.285 100 N C -1.394 174.127 175.510 0.020 0.000 1.008 100 N CA -0.389 52.631 53.050 -0.051 0.000 0.880 100 N CB 2.256 40.695 38.487 -0.080 0.000 1.239 100 N HN 0.436 nan 8.380 nan 0.000 0.484 101 L N 1.893 123.272 121.223 0.260 0.000 2.305 101 L HA 0.508 4.848 4.340 0.000 0.000 0.284 101 L C -0.425 176.657 176.870 0.353 0.000 1.013 101 L CA -0.132 54.895 54.840 0.312 0.000 0.819 101 L CB 1.395 43.654 42.059 0.332 0.000 1.227 101 L HN 0.388 nan 8.230 nan 0.000 0.417 102 T N 6.756 121.418 114.554 0.180 0.000 2.749 102 T HA 0.626 4.976 4.350 0.000 0.000 0.287 102 T C -0.232 174.482 174.700 0.023 0.000 0.970 102 T CA -0.026 62.166 62.100 0.154 0.000 0.980 102 T CB 0.367 69.277 68.868 0.070 0.000 0.924 102 T HN 0.410 nan 8.240 nan 0.000 0.456 103 I N 3.627 124.212 120.570 0.025 0.000 2.466 103 I HA 0.481 4.651 4.170 0.000 0.000 0.289 103 I C 0.748 176.768 176.117 -0.163 0.000 1.026 103 I CA -1.049 60.150 61.300 -0.168 0.000 1.078 103 I CB 1.684 39.403 38.000 -0.468 0.000 1.249 103 I HN 0.663 nan 8.210 nan 0.000 0.429 104 R N 2.961 123.256 120.500 -0.343 0.000 3.869 104 R HA -0.249 4.091 4.340 0.000 0.000 0.424 104 R C 0.419 176.275 176.300 -0.740 0.000 0.241 104 R CA 1.968 57.501 56.100 -0.946 0.000 1.351 104 R CB -0.979 28.752 30.300 -0.949 0.000 0.979 104 R HN 0.926 nan 8.270 nan 0.000 0.572 105 D N 1.534 121.548 120.400 -0.644 0.000 2.349 105 D HA 0.183 4.824 4.640 0.000 0.000 0.214 105 D C 0.532 176.783 176.300 -0.082 0.000 1.063 105 D CA 0.443 54.319 54.000 -0.207 0.000 0.847 105 D CB 0.047 40.808 40.800 -0.064 0.000 0.933 105 D HN 0.326 nan 8.370 nan 0.000 0.513 106 I N 0.551 121.093 120.570 -0.048 0.000 2.377 106 I HA 0.250 4.420 4.170 0.000 0.000 0.293 106 I C -0.336 175.835 176.117 0.091 0.000 0.987 106 I CA -0.448 60.848 61.300 -0.007 0.000 1.185 106 I CB 2.083 40.058 38.000 -0.042 0.000 1.341 106 I HN -0.284 nan 8.210 nan 0.000 0.455 107 T N 6.041 120.592 114.554 -0.005 0.000 2.792 107 T HA 0.504 4.854 4.350 0.000 0.000 0.280 107 T C -0.492 174.156 174.700 -0.087 0.000 0.990 107 T CA -0.879 61.256 62.100 0.058 0.000 0.960 107 T CB 1.126 70.010 68.868 0.026 0.000 0.939 107 T HN 0.332 nan 8.240 nan 0.000 0.439 108 K N 2.965 123.334 120.400 -0.051 0.000 2.477 108 K HA 0.549 4.869 4.320 0.000 0.000 0.255 108 K C -2.953 173.674 176.600 0.045 0.000 0.952 108 K CA -2.627 53.531 56.287 -0.215 0.000 0.826 108 K CB 1.677 33.693 32.500 -0.807 0.000 1.331 108 K HN 0.257 nan 8.250 nan 0.000 0.437 109 P HA 0.174 nan 4.420 nan 0.000 0.271 109 P C -0.516 176.910 177.300 0.210 0.000 1.216 109 P CA -0.342 62.819 63.100 0.101 0.000 0.776 109 P CB 1.022 32.750 31.700 0.047 0.000 0.881 110 V N 2.366 122.450 119.914 0.283 0.000 3.078 110 V HA 0.577 4.697 4.120 0.000 0.000 0.311 110 V C -0.962 175.311 176.094 0.298 0.000 1.138 110 V CA -0.408 62.094 62.300 0.337 0.000 1.007 110 V CB 2.654 34.732 31.823 0.424 0.000 1.045 110 V HN 0.567 nan 8.190 nan 0.000 0.432 111 T N 6.106 120.809 114.554 0.248 0.000 2.807 111 T HA 0.738 5.089 4.350 0.000 0.000 0.279 111 T C -1.163 173.642 174.700 0.175 0.000 0.993 111 T CA -0.257 61.958 62.100 0.191 0.000 0.970 111 T CB 1.211 70.154 68.868 0.124 0.000 0.950 111 T HN 0.445 nan 8.240 nan 0.000 0.441 112 L N 2.926 124.240 121.223 0.152 0.000 2.346 112 L HA 0.510 4.850 4.340 0.000 0.000 0.274 112 L C 0.249 177.160 176.870 0.070 0.000 1.007 112 L CA -0.650 54.249 54.840 0.099 0.000 0.818 112 L CB 1.387 43.484 42.059 0.062 0.000 1.284 112 L HN 0.480 nan 8.230 nan 0.000 0.424 113 E N 2.302 122.518 120.200 0.027 0.000 2.109 113 E HA 0.695 5.045 4.350 0.000 0.000 0.278 113 E C -0.812 175.809 176.600 0.035 0.000 0.954 113 E CA -0.385 56.032 56.400 0.029 0.000 0.779 113 E CB 2.099 31.796 29.700 -0.005 0.000 1.093 113 E HN 0.641 nan 8.360 nan 0.000 0.401 114 A N 3.410 126.275 122.820 0.074 0.000 2.380 114 A HA 0.629 4.949 4.320 0.000 0.000 0.315 114 A C -0.468 177.181 177.584 0.107 0.000 1.101 114 A CA -0.668 51.418 52.037 0.082 0.000 0.771 114 A CB 1.380 20.438 19.000 0.095 0.000 1.287 114 A HN 0.544 nan 8.150 nan 0.000 0.436 115 E N 0.289 120.536 120.200 0.078 0.000 2.234 115 E HA 0.507 4.857 4.350 0.000 0.000 0.266 115 E C -1.080 175.562 176.600 0.069 0.000 0.877 115 E CA -0.796 55.650 56.400 0.076 0.000 0.758 115 E CB 2.347 32.064 29.700 0.029 0.000 1.170 115 E HN 0.648 nan 8.360 nan 0.000 0.415 116 V N 0.171 120.144 119.914 0.099 0.000 2.581 116 V HA 0.672 4.792 4.120 0.000 0.000 0.303 116 V C 0.161 176.257 176.094 0.002 0.000 1.041 116 V CA -0.789 61.526 62.300 0.024 0.000 0.907 116 V CB 1.524 33.345 31.823 -0.003 0.000 0.994 116 V HN 0.703 nan 8.190 nan 0.000 0.442 117 S N 3.709 119.382 115.700 -0.044 0.000 2.669 117 S HA 0.824 5.294 4.470 0.000 0.000 0.270 117 S C 0.397 174.965 174.600 -0.052 0.000 1.225 117 S CA -0.110 58.066 58.200 -0.040 0.000 0.991 117 S CB 1.331 64.505 63.200 -0.045 0.000 0.987 117 S HN 2.120 nan 8.310 nan 0.000 0.552 118 A N 1.964 124.766 122.820 -0.030 0.000 2.407 118 A HA 0.617 4.937 4.320 0.000 0.000 0.248 118 A C -2.194 175.371 177.584 -0.033 0.000 1.082 118 A CA -1.461 50.563 52.037 -0.023 0.000 0.785 118 A CB -0.783 18.216 19.000 -0.001 0.000 1.020 118 A HN 0.773 nan 8.150 nan 0.000 0.489 119 P HA 0.478 nan 4.420 nan 0.000 0.274 119 P C -0.724 176.608 177.300 0.053 0.000 1.231 119 P CA -0.049 63.065 63.100 0.024 0.000 0.790 119 P CB 0.639 32.429 31.700 0.150 0.000 0.951 120 I N -2.074 118.533 120.570 0.062 0.000 3.067 120 I HA 0.624 4.794 4.170 0.000 0.000 0.312 120 I C -0.519 175.628 176.117 0.050 0.000 1.073 120 I CA -1.500 59.821 61.300 0.035 0.000 1.016 120 I CB 1.727 39.724 38.000 -0.005 0.000 1.227 120 I HN -0.014 nan 8.210 nan 0.000 0.456 121 K N 2.259 122.665 120.400 0.010 0.000 2.248 121 K HA 0.336 4.656 4.320 0.000 0.000 0.281 121 K C -0.956 175.601 176.600 -0.071 0.000 1.054 121 K CA -0.578 55.705 56.287 -0.007 0.000 0.903 121 K CB 0.513 33.003 32.500 -0.016 0.000 1.077 121 K HN 0.746 nan 8.250 nan 0.000 0.474 122 D N 2.368 122.715 120.400 -0.089 0.000 2.383 122 D HA 0.127 4.767 4.640 0.000 0.000 0.248 122 D C -1.873 174.144 176.300 -0.472 0.000 1.170 122 D CA -2.243 51.603 54.000 -0.257 0.000 0.977 122 D CB 0.360 41.057 40.800 -0.172 0.000 1.120 122 D HN 0.139 nan 8.370 nan 0.000 0.481 123 P HA 0.073 nan 4.420 nan 0.000 0.236 123 P C -0.462 176.439 177.300 -0.666 0.000 1.172 123 P CA 0.569 63.141 63.100 -0.880 0.000 0.759 123 P CB -0.254 30.727 31.700 -1.197 0.000 0.843 124 W N -2.655 118.650 121.300 0.008 0.000 2.300 124 W HA 0.620 5.280 4.660 -0.000 0.000 0.366 124 W C 1.019 177.543 176.519 0.009 0.000 0.913 124 W CA -0.051 57.300 57.345 0.010 0.000 2.200 124 W CB -0.493 28.975 29.460 0.013 0.000 1.182 124 W HN -0.015 nan 8.180 nan 0.000 0.586 125 G N 0.736 109.599 108.800 0.106 0.000 2.399 125 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 125 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 125 G C 0.570 175.514 174.900 0.073 0.000 1.096 125 G CA 0.159 45.307 45.100 0.081 0.000 0.650 125 G HN 0.045 nan 8.290 nan 0.000 0.512 126 M N 1.474 121.152 119.600 0.130 0.000 2.240 126 M HA 0.347 4.828 4.480 0.000 0.000 0.333 126 M C 0.696 177.053 176.300 0.095 0.000 1.110 126 M CA 0.157 55.525 55.300 0.112 0.000 1.173 126 M CB 0.306 33.007 32.600 0.168 0.000 1.458 126 M HN 0.377 nan 8.290 nan 0.000 0.458 127 Q N 1.290 121.138 119.800 0.080 0.000 2.288 127 Q HA 0.455 4.795 4.340 0.000 0.000 0.254 127 Q C -0.410 175.789 176.000 0.331 0.000 0.932 127 Q CA -0.001 55.896 55.803 0.156 0.000 0.902 127 Q CB 1.436 30.207 28.738 0.056 0.000 1.203 127 Q HN 0.441 nan 8.270 nan 0.000 0.415 128 R N 1.466 122.176 120.500 0.349 0.000 2.604 128 R HA 0.680 5.020 4.340 0.000 0.000 0.281 128 R C -2.056 174.324 176.300 0.133 0.000 1.020 128 R CA -0.587 55.687 56.100 0.289 0.000 0.899 128 R CB 1.988 32.387 30.300 0.164 0.000 1.205 128 R HN 0.484 nan 8.270 nan 0.000 0.450 129 V N 2.661 122.560 119.914 -0.026 0.000 2.971 129 V HA 0.891 5.011 4.120 0.000 0.000 0.309 129 V C -1.301 174.698 176.094 -0.158 0.000 1.130 129 V CA -0.340 61.822 62.300 -0.229 0.000 0.964 129 V CB 2.055 33.459 31.823 -0.699 0.000 1.029 129 V HN 0.994 nan 8.190 nan 0.000 0.427 130 A N 4.122 126.866 122.820 -0.126 0.000 2.386 130 A HA 1.092 5.412 4.320 0.000 0.000 0.308 130 A C -0.421 177.114 177.584 -0.083 0.000 1.128 130 A CA -0.108 51.882 52.037 -0.078 0.000 0.789 130 A CB 1.959 20.936 19.000 -0.038 0.000 1.325 130 A HN 2.221 nan 8.150 nan 0.000 0.437 131 A N -0.026 122.764 122.820 -0.050 0.000 2.604 131 A HA 0.811 5.131 4.320 0.000 0.000 0.295 131 A C -0.430 177.148 177.584 -0.010 0.000 1.067 131 A CA 0.175 52.191 52.037 -0.036 0.000 0.683 131 A CB 1.089 20.056 19.000 -0.056 0.000 1.281 131 A HN 2.239 nan 8.150 nan 0.000 0.407 132 S N 0.058 115.759 115.700 0.001 0.000 2.542 132 S HA 0.951 5.421 4.470 0.000 0.000 0.293 132 S C -0.399 174.210 174.600 0.015 0.000 1.089 132 S CA -0.039 58.166 58.200 0.009 0.000 0.961 132 S CB 1.817 65.020 63.200 0.006 0.000 1.062 132 S HN 2.422 nan 8.310 nan 0.000 0.483 133 A N 1.377 124.209 122.820 0.021 0.000 2.572 133 A HA 0.918 5.238 4.320 0.000 0.000 0.295 133 A C -0.374 177.218 177.584 0.013 0.000 1.072 133 A CA -0.559 51.492 52.037 0.024 0.000 0.691 133 A CB 1.462 20.483 19.000 0.034 0.000 1.291 133 A HN 1.869 nan 8.150 nan 0.000 0.404 134 S N -0.169 115.502 115.700 -0.049 0.000 2.599 134 S HA 0.991 5.461 4.470 0.000 0.000 0.287 134 S C -0.078 174.290 174.600 -0.386 0.000 1.105 134 S CA -0.128 57.953 58.200 -0.198 0.000 0.899 134 S CB 1.773 64.877 63.200 -0.161 0.000 1.100 134 S HN 2.515 nan 8.310 nan 0.000 0.482 135 G N 0.246 108.477 108.800 -0.948 0.000 2.430 135 G HA2 0.584 4.544 3.960 0.000 0.000 0.300 135 G HA3 0.584 4.544 3.960 0.000 0.000 0.300 135 G C -2.430 171.794 174.900 -1.126 0.000 1.330 135 G CA -0.817 43.740 45.100 -0.905 0.000 0.813 135 G HN 0.975 nan 8.290 nan 0.000 0.487 136 Q N -0.814 118.722 119.800 -0.440 0.000 2.377 136 Q HA 0.683 5.023 4.340 0.000 0.000 0.279 136 Q C -0.970 175.149 176.000 0.199 0.000 1.049 136 Q CA -0.935 54.807 55.803 -0.102 0.000 0.825 136 Q CB 2.648 31.349 28.738 -0.062 0.000 1.401 136 Q HN 1.248 nan 8.270 nan 0.000 0.404 137 I N -1.634 119.100 120.570 0.273 0.000 3.042 137 I HA 0.614 4.784 4.170 0.000 0.000 0.310 137 I C -1.049 175.218 176.117 0.250 0.000 1.117 137 I CA -1.001 60.484 61.300 0.308 0.000 1.003 137 I CB 2.557 40.721 38.000 0.273 0.000 1.228 137 I HN 0.479 nan 8.210 nan 0.000 0.443 138 N N 2.899 121.793 118.700 0.325 0.000 2.444 138 N HA 0.282 5.022 4.740 0.000 0.000 0.262 138 N C 0.738 176.460 175.510 0.353 0.000 0.974 138 N CA -0.641 52.560 53.050 0.251 0.000 0.933 138 N CB 1.742 40.334 38.487 0.175 0.000 1.137 138 N HN 0.860 nan 8.380 nan 0.000 0.498 139 R N 3.119 123.769 120.500 0.250 0.000 2.193 139 R HA -0.039 4.301 4.340 0.000 0.000 0.229 139 R C 0.858 177.340 176.300 0.303 0.000 1.110 139 R CA 0.977 57.236 56.100 0.264 0.000 0.988 139 R CB -0.034 30.379 30.300 0.189 0.000 0.871 139 R HN 0.416 nan 8.270 nan 0.000 0.458 140 K N 0.743 121.277 120.400 0.223 0.000 2.283 140 K HA -0.080 4.240 4.320 0.000 0.000 0.202 140 K C 0.890 177.552 176.600 0.103 0.000 1.048 140 K CA 1.191 57.569 56.287 0.151 0.000 0.948 140 K CB 0.005 32.569 32.500 0.108 0.000 0.742 140 K HN 0.223 nan 8.250 nan 0.000 0.458 141 D N -0.202 120.264 120.400 0.111 0.000 2.263 141 D HA -0.154 4.486 4.640 0.000 0.000 0.208 141 D C 0.889 176.989 176.300 -0.334 0.000 0.971 141 D CA 0.822 54.714 54.000 -0.181 0.000 0.867 141 D CB 0.059 40.602 40.800 -0.429 0.000 0.929 141 D HN 0.351 nan 8.370 nan 0.000 0.492 142 W N 0.503 121.772 121.300 -0.050 0.000 3.102 142 W HA 0.114 4.774 4.660 -0.000 0.000 0.401 142 W C 0.136 176.586 176.519 -0.114 0.000 1.070 142 W CA -0.581 56.708 57.345 -0.093 0.000 1.921 142 W CB -0.026 29.359 29.460 -0.125 0.000 1.118 142 W HN -0.068 nan 8.180 nan 0.000 0.647 143 N N 0.722 119.467 118.700 0.076 0.000 2.725 143 N HA -0.203 4.537 4.740 0.000 0.000 0.249 143 N C -0.590 174.924 175.510 0.007 0.000 1.103 143 N CA 0.961 54.029 53.050 0.030 0.000 0.707 143 N CB -1.934 36.550 38.487 -0.005 0.000 1.043 143 N HN 0.182 nan 8.380 nan 0.000 0.553 144 L N 0.968 122.203 121.223 0.020 0.000 2.315 144 L HA 0.258 4.598 4.340 0.000 0.000 0.278 144 L C 0.912 177.894 176.870 0.187 0.000 1.088 144 L CA -0.266 54.510 54.840 -0.107 0.000 0.899 144 L CB 0.405 42.278 42.059 -0.311 0.000 1.277 144 L HN 0.142 nan 8.230 nan 0.000 0.431 145 T N -2.167 112.513 114.554 0.210 0.000 2.944 145 T HA 0.260 4.610 4.350 0.000 0.000 0.284 145 T C 0.368 175.308 174.700 0.400 0.000 1.010 145 T CA -0.594 61.668 62.100 0.270 0.000 1.025 145 T CB 2.385 71.344 68.868 0.151 0.000 1.079 145 T HN 0.509 nan 8.240 nan 0.000 0.516 146 W N 1.276 122.662 121.300 0.145 0.000 3.539 146 W HA 0.208 4.868 4.660 -0.000 0.000 0.233 146 W C -0.176 176.401 176.519 0.096 0.000 0.900 146 W CA 0.629 58.039 57.345 0.108 0.000 2.360 146 W CB 0.347 29.844 29.460 0.061 0.000 1.171 146 W HN 0.933 nan 8.180 nan 0.000 0.627 147 N N -0.702 118.179 118.700 0.303 0.000 3.039 147 N HA -0.008 4.733 4.740 0.000 0.000 0.257 147 N C 0.315 175.913 175.510 0.147 0.000 1.497 147 N CA -0.325 52.839 53.050 0.191 0.000 0.861 147 N CB -0.130 38.544 38.487 0.312 0.000 1.479 147 N HN 0.036 nan 8.380 nan 0.000 0.547 148 Q N -0.261 119.603 119.800 0.106 0.000 2.561 148 Q HA -0.006 4.334 4.340 0.000 0.000 0.217 148 Q C 0.295 176.346 176.000 0.087 0.000 0.980 148 Q CA 0.153 56.004 55.803 0.081 0.000 0.927 148 Q CB -1.068 27.706 28.738 0.060 0.000 0.980 148 Q HN 0.445 nan 8.270 nan 0.000 0.525 149 V N 1.422 121.408 119.914 0.120 0.000 2.901 149 V HA -0.118 4.002 4.120 0.000 0.000 0.290 149 V C -0.348 175.785 176.094 0.064 0.000 1.326 149 V CA 0.883 63.245 62.300 0.104 0.000 1.395 149 V CB -0.148 31.746 31.823 0.118 0.000 0.849 149 V HN 0.487 nan 8.190 nan 0.000 0.504 150 L N 5.775 127.026 121.223 0.047 0.000 2.513 150 L HA 0.616 4.956 4.340 0.000 0.000 0.261 150 L C 0.167 177.046 176.870 0.015 0.000 0.945 150 L CA 0.172 55.030 54.840 0.029 0.000 0.848 150 L CB 2.096 44.172 42.059 0.029 0.000 1.334 150 L HN 0.836 nan 8.230 nan 0.000 0.407 151 E N 3.927 124.130 120.200 0.006 0.000 2.527 151 E HA 0.206 4.556 4.350 0.000 0.000 0.211 151 E C -0.036 176.561 176.600 -0.005 0.000 1.031 151 E CA 0.219 56.615 56.400 -0.006 0.000 1.654 151 E CB 1.533 31.220 29.700 -0.021 0.000 2.873 151 E HN 0.483 nan 8.360 nan 0.000 1.109 152 L N -0.699 120.524 121.223 -0.001 0.000 4.496 152 L HA 0.218 4.558 4.340 0.000 0.000 0.451 152 L C 0.723 177.596 176.870 0.005 0.000 1.083 152 L CA 0.588 55.428 54.840 0.001 0.000 1.633 152 L CB 1.459 43.516 42.059 -0.003 0.000 1.550 152 L HN 0.359 nan 8.230 nan 0.000 0.593 153 G N -0.110 108.695 108.800 0.008 0.000 2.339 153 G HA2 -0.195 3.765 3.960 0.000 0.000 0.209 153 G HA3 -0.195 3.765 3.960 0.000 0.000 0.209 153 G C 0.655 175.562 174.900 0.012 0.000 1.015 153 G CA 0.136 45.243 45.100 0.013 0.000 0.635 153 G HN 0.608 nan 8.290 nan 0.000 0.499 154 A N 0.266 123.088 122.820 0.004 0.000 2.504 154 A HA 0.540 4.860 4.320 0.000 0.000 0.257 154 A C 0.480 178.064 177.584 -0.001 0.000 1.136 154 A CA 0.930 52.966 52.037 -0.002 0.000 0.823 154 A CB 0.004 18.996 19.000 -0.014 0.000 1.085 154 A HN 1.107 nan 8.150 nan 0.000 0.521 155 L N 0.084 121.299 121.223 -0.013 0.000 2.362 155 L HA 0.281 4.621 4.340 0.000 0.000 0.275 155 L C 0.986 177.826 176.870 -0.050 0.000 0.998 155 L CA -0.639 54.194 54.840 -0.012 0.000 0.820 155 L CB 1.642 43.699 42.059 -0.004 0.000 1.270 155 L HN 0.838 nan 8.230 nan 0.000 0.415 156 L N 3.964 125.163 121.223 -0.041 0.000 2.017 156 L HA 0.026 4.366 4.340 0.000 0.000 0.208 156 L C 0.379 177.177 176.870 -0.120 0.000 1.073 156 L CA 1.745 56.534 54.840 -0.085 0.000 0.745 156 L CB 0.376 42.434 42.059 -0.000 0.000 0.894 156 L HN 0.355 nan 8.230 nan 0.000 0.432 157 V N 0.541 120.351 119.914 -0.173 0.000 2.483 157 V HA 0.588 4.708 4.120 0.000 0.000 0.297 157 V C 0.596 176.598 176.094 -0.154 0.000 1.027 157 V CA -0.562 61.560 62.300 -0.296 0.000 0.855 157 V CB 0.708 32.036 31.823 -0.825 0.000 0.995 157 V HN 0.304 nan 8.190 nan 0.000 0.424 158 G N 2.725 111.466 108.800 -0.098 0.000 2.614 158 G HA2 0.250 4.210 3.960 0.000 0.000 0.239 158 G HA3 0.250 4.210 3.960 0.000 0.000 0.239 158 G C 0.490 175.387 174.900 -0.004 0.000 1.240 158 G CA -0.145 44.936 45.100 -0.032 0.000 0.842 158 G HN 0.839 nan 8.290 nan 0.000 0.584 159 E N -0.411 119.809 120.200 0.034 0.000 2.170 159 E HA -0.033 4.317 4.350 0.000 0.000 0.191 159 E C 0.962 177.609 176.600 0.078 0.000 0.981 159 E CA 0.275 56.717 56.400 0.071 0.000 0.830 159 E CB 0.256 30.004 29.700 0.079 0.000 0.775 159 E HN 0.672 nan 8.360 nan 0.000 0.470 160 E N 1.483 121.719 120.200 0.060 0.000 2.289 160 E HA 0.141 4.491 4.350 0.000 0.000 0.278 160 E C -1.184 175.458 176.600 0.069 0.000 1.032 160 E CA -0.244 56.197 56.400 0.070 0.000 0.854 160 E CB 0.944 30.675 29.700 0.051 0.000 1.046 160 E HN -0.189 nan 8.360 nan 0.000 0.409 161 V N 6.168 126.137 119.914 0.092 0.000 2.326 161 V HA 0.244 4.364 4.120 0.000 0.000 0.281 161 V C -0.002 176.197 176.094 0.175 0.000 1.015 161 V CA -0.752 61.613 62.300 0.109 0.000 0.823 161 V CB 1.157 32.995 31.823 0.025 0.000 1.009 161 V HN 0.628 nan 8.190 nan 0.000 0.436 162 K N 4.823 125.305 120.400 0.136 0.000 2.174 162 K HA 0.670 4.990 4.320 0.000 0.000 0.275 162 K C -0.816 175.873 176.600 0.148 0.000 1.015 162 K CA -0.217 56.090 56.287 0.035 0.000 0.933 162 K CB 1.420 33.920 32.500 -0.000 0.000 1.025 162 K HN 0.632 nan 8.250 nan 0.000 0.463 163 F N -0.470 119.510 119.950 0.050 0.000 2.626 163 F HA 0.528 5.055 4.527 0.000 0.000 0.311 163 F C -0.835 174.977 175.800 0.020 0.000 1.088 163 F CA -1.142 56.895 58.000 0.061 0.000 0.949 163 F CB 1.340 40.376 39.000 0.059 0.000 1.322 163 F HN 0.231 nan 8.300 nan 0.000 0.461 164 N N 2.301 121.145 118.700 0.240 0.000 2.295 164 N HA 0.594 5.334 4.740 0.000 0.000 0.293 164 N C -1.751 173.854 175.510 0.159 0.000 1.040 164 N CA -0.484 52.642 53.050 0.126 0.000 0.840 164 N CB 2.895 41.407 38.487 0.040 0.000 1.468 164 N HN 0.616 nan 8.380 nan 0.000 0.478 165 L N 1.335 122.634 121.223 0.127 0.000 2.329 165 L HA 0.499 4.839 4.340 0.000 0.000 0.279 165 L C -0.106 176.790 176.870 0.043 0.000 1.014 165 L CA -0.800 54.088 54.840 0.080 0.000 0.814 165 L CB 1.728 43.824 42.059 0.062 0.000 1.257 165 L HN 0.211 nan 8.230 nan 0.000 0.424 166 E N 3.201 123.421 120.200 0.033 0.000 2.165 166 E HA 0.519 4.869 4.350 0.000 0.000 0.266 166 E C -1.083 175.535 176.600 0.030 0.000 0.889 166 E CA -0.454 55.963 56.400 0.028 0.000 0.756 166 E CB 2.845 32.564 29.700 0.031 0.000 1.131 166 E HN 0.198 nan 8.360 nan 0.000 0.411 167 V N 2.611 122.538 119.914 0.021 0.000 2.680 167 V HA 0.395 4.515 4.120 0.000 0.000 0.309 167 V C -0.082 176.027 176.094 0.025 0.000 1.052 167 V CA -0.818 61.496 62.300 0.023 0.000 0.908 167 V CB 2.179 34.002 31.823 0.000 0.000 1.001 167 V HN 0.515 nan 8.190 nan 0.000 0.431 168 E N 2.217 122.451 120.200 0.057 0.000 2.222 168 E HA 0.798 5.148 4.350 0.000 0.000 0.267 168 E C -0.714 175.935 176.600 0.082 0.000 0.884 168 E CA -0.658 55.776 56.400 0.057 0.000 0.764 168 E CB 2.568 32.321 29.700 0.087 0.000 1.169 168 E HN 0.848 nan 8.360 nan 0.000 0.413 169 A N 2.047 124.915 122.820 0.080 0.000 2.454 169 A HA 0.774 5.094 4.320 0.000 0.000 0.302 169 A C -1.121 176.670 177.584 0.345 0.000 1.079 169 A CA -0.588 51.555 52.037 0.176 0.000 0.731 169 A CB 1.647 20.727 19.000 0.133 0.000 1.299 169 A HN 0.340 nan 8.150 nan 0.000 0.413 170 V N 0.052 120.213 119.914 0.411 0.000 2.876 170 V HA 0.839 4.959 4.120 0.000 0.000 0.312 170 V C 0.044 176.258 176.094 0.200 0.000 1.085 170 V CA -0.036 62.481 62.300 0.362 0.000 0.945 170 V CB 1.891 33.839 31.823 0.209 0.000 1.017 170 V HN 1.593 nan 8.190 nan 0.000 0.428 171 A N 4.960 127.747 122.820 -0.056 0.000 2.454 171 A HA 0.997 5.317 4.320 0.000 0.000 0.302 171 A C -3.067 174.417 177.584 -0.167 0.000 1.079 171 A CA -1.931 49.922 52.037 -0.306 0.000 0.731 171 A CB 2.000 20.483 19.000 -0.862 0.000 1.299 171 A HN 0.603 nan 8.150 nan 0.000 0.413 172 P HA 0.302 nan 4.420 nan 0.000 0.269 172 P C 0.824 178.078 177.300 -0.078 0.000 1.217 172 P CA 0.802 63.859 63.100 -0.071 0.000 0.783 172 P CB 0.494 32.154 31.700 -0.066 0.000 0.898 173 A N 5.086 127.886 122.820 -0.033 0.000 2.805 173 A HA -0.152 4.168 4.320 0.000 0.000 1.024 173 A C -1.000 176.559 177.584 -0.042 0.000 1.976 173 A CA 0.841 52.865 52.037 -0.023 0.000 3.395 173 A CB -2.248 16.747 19.000 -0.008 0.000 1.703 173 A HN 0.583 nan 8.150 nan 0.000 1.028 174 P HA 0.175 nan 4.420 nan 0.000 0.269 174 P C -0.782 176.495 177.300 -0.038 0.000 1.376 174 P CA 0.777 63.860 63.100 -0.030 0.000 0.775 174 P CB -0.672 31.019 31.700 -0.015 0.000 1.345 175 V N -1.295 118.591 119.914 -0.048 0.000 2.555 175 V HA 0.675 4.795 4.120 0.000 0.000 0.283 175 V C -0.093 175.965 176.094 -0.059 0.000 1.020 175 V CA -0.992 61.280 62.300 -0.045 0.000 0.883 175 V CB 1.158 32.964 31.823 -0.029 0.000 1.030 175 V HN 0.140 nan 8.190 nan 0.000 0.448 176 A N 0.000 122.776 122.820 -0.074 0.000 2.254 176 A HA 0.000 4.320 4.320 0.000 0.000 0.244 176 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 176 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486