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 3a07_1_A DATA FIRST_RESID 45 DATA SEQUENCE QFASVTIRNA QTGRLLDSNY NGNVYTLPAN GGNYQRWTGP GDGTVRNAQT DATA SEQUENCE GRcLDSNYDG AVYTLPcNGG SYQKWLFYSN GYIQNVETGR VLDSNYNGNV DATA SEQUENCE YTLPANGGNY QKWYTG 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 175.969 176.000 -0.051 0.000 1.003 45 Q CA 0.000 55.712 55.803 -0.151 0.000 1.022 45 Q CB 0.000 28.659 28.738 -0.131 0.000 1.108 46 F N -0.083 119.803 119.950 -0.106 0.000 2.645 46 F HA 0.985 5.512 4.527 -0.000 0.000 0.310 46 F C -1.480 174.288 175.800 -0.054 0.000 1.102 46 F CA -0.703 57.243 58.000 -0.089 0.000 0.952 46 F CB 1.711 40.633 39.000 -0.130 0.000 1.326 46 F HN 0.553 nan 8.300 nan 0.000 0.456 47 A N 1.401 124.324 122.820 0.171 0.000 2.375 47 A HA 0.625 4.945 4.320 0.000 0.000 0.295 47 A C 0.206 177.865 177.584 0.126 0.000 1.066 47 A CA -0.262 51.829 52.037 0.089 0.000 0.722 47 A CB 0.749 19.759 19.000 0.016 0.000 1.206 47 A HN 2.075 nan 8.150 nan 0.000 0.435 48 S N 0.365 116.143 115.700 0.130 0.000 3.797 48 S HA -0.139 4.331 4.470 0.000 0.000 0.374 48 S C 0.063 174.729 174.600 0.110 0.000 0.970 48 S CA 0.654 58.902 58.200 0.080 0.000 1.177 48 S CB -2.276 60.937 63.200 0.020 0.000 0.891 48 S HN 2.253 nan 8.310 nan 0.000 0.491 49 V N 0.626 120.651 119.914 0.186 0.000 2.834 49 V HA 0.952 5.072 4.120 0.000 0.000 0.313 49 V C 0.790 176.980 176.094 0.159 0.000 1.060 49 V CA -0.031 62.337 62.300 0.114 0.000 0.989 49 V CB 1.535 33.352 31.823 -0.010 0.000 1.041 49 V HN 0.799 nan 8.190 nan 0.000 0.459 50 T N 0.891 115.518 114.554 0.122 0.000 2.899 50 T HA 0.705 5.055 4.350 0.000 0.000 0.284 50 T C -0.264 174.511 174.700 0.126 0.000 1.004 50 T CA -0.512 61.695 62.100 0.178 0.000 1.043 50 T CB 0.990 69.939 68.868 0.135 0.000 1.013 50 T HN 0.680 nan 8.240 nan 0.000 0.518 51 I N 1.781 122.435 120.570 0.140 0.000 2.466 51 I HA 0.384 4.554 4.170 0.000 0.000 0.279 51 I C 0.173 176.420 176.117 0.217 0.000 1.033 51 I CA -0.724 60.608 61.300 0.054 0.000 1.123 51 I CB 1.400 39.240 38.000 -0.267 0.000 1.237 51 I HN 0.604 nan 8.210 nan 0.000 0.460 52 R N 5.449 126.110 120.500 0.268 0.000 2.460 52 R HA 0.315 4.655 4.340 0.000 0.000 0.303 52 R C -0.212 176.142 176.300 0.090 0.000 0.968 52 R CA -0.610 55.618 56.100 0.214 0.000 0.889 52 R CB 1.302 31.703 30.300 0.167 0.000 1.123 52 R HN 0.581 nan 8.270 nan 0.000 0.455 53 N N 2.740 121.316 118.700 -0.207 0.000 2.475 53 N HA -0.030 4.710 4.740 0.000 0.000 0.267 53 N C 0.573 175.731 175.510 -0.587 0.000 1.169 53 N CA 0.356 52.905 53.050 -0.836 0.000 0.947 53 N CB 1.514 39.451 38.487 -0.917 0.000 1.061 53 N HN 0.740 nan 8.380 nan 0.000 0.466 54 A N 3.840 126.207 122.820 -0.755 0.000 1.902 54 A HA -0.227 4.093 4.320 0.000 0.000 0.217 54 A C 2.009 179.365 177.584 -0.380 0.000 1.181 54 A CA 1.468 53.165 52.037 -0.566 0.000 0.623 54 A CB -0.462 18.053 19.000 -0.808 0.000 0.818 54 A HN 0.802 nan 8.150 nan 0.000 0.443 55 Q N -0.023 119.471 119.800 -0.509 0.000 1.990 55 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 55 Q C 2.163 177.908 176.000 -0.425 0.000 0.980 55 Q CA 3.049 58.548 55.803 -0.507 0.000 0.832 55 Q CB -0.647 27.565 28.738 -0.875 0.000 0.897 55 Q HN 0.674 nan 8.270 nan 0.000 0.427 56 T N -4.203 110.027 114.554 -0.540 0.000 3.054 56 T HA 0.258 4.608 4.350 0.000 0.000 0.259 56 T C 1.491 176.065 174.700 -0.210 0.000 1.092 56 T CA 0.790 62.556 62.100 -0.557 0.000 1.121 56 T CB -0.047 68.381 68.868 -0.732 0.000 0.912 56 T HN 0.605 nan 8.240 nan 0.000 0.489 57 G N 1.728 110.421 108.800 -0.178 0.000 2.179 57 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 57 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 57 G C 0.255 175.143 174.900 -0.020 0.000 0.977 57 G CA 0.132 45.198 45.100 -0.057 0.000 0.641 57 G HN 0.717 nan 8.290 nan 0.000 0.533 58 R N -0.412 120.058 120.500 -0.050 0.000 2.560 58 R HA 0.692 5.032 4.340 0.000 0.000 0.270 58 R C 0.417 176.763 176.300 0.076 0.000 1.074 58 R CA -0.471 55.643 56.100 0.023 0.000 1.140 58 R CB 0.762 31.074 30.300 0.020 0.000 1.073 58 R HN 0.213 nan 8.270 nan 0.000 0.527 59 L N 2.576 123.878 121.223 0.130 0.000 2.309 59 L HA 0.296 4.636 4.340 0.000 0.000 0.282 59 L C -0.243 176.750 176.870 0.205 0.000 1.036 59 L CA -1.184 53.765 54.840 0.183 0.000 0.806 59 L CB 1.419 43.581 42.059 0.172 0.000 1.220 59 L HN 0.385 nan 8.230 nan 0.000 0.429 60 L N 3.472 124.819 121.223 0.207 0.000 2.540 60 L HA 0.104 4.444 4.340 0.000 0.000 0.276 60 L C -0.294 176.765 176.870 0.314 0.000 1.212 60 L CA 1.187 56.080 54.840 0.088 0.000 0.893 60 L CB 0.147 42.003 42.059 -0.339 0.000 1.138 60 L HN 0.542 nan 8.230 nan 0.000 0.491 61 D N 1.783 122.278 120.400 0.157 0.000 2.602 61 D HA 0.700 5.340 4.640 0.000 0.000 0.236 61 D C -1.495 174.611 176.300 -0.324 0.000 1.209 61 D CA 0.134 54.152 54.000 0.029 0.000 0.831 61 D CB 2.207 42.995 40.800 -0.019 0.000 1.478 61 D HN 0.653 nan 8.370 nan 0.000 0.438 62 S N 0.775 116.304 115.700 -0.285 0.000 2.643 62 S HA 0.756 5.226 4.470 0.000 0.000 0.270 62 S C -1.140 173.412 174.600 -0.081 0.000 1.166 62 S CA -0.865 57.156 58.200 -0.298 0.000 0.815 62 S CB 1.710 64.903 63.200 -0.013 0.000 1.139 62 S HN 0.602 nan 8.310 nan 0.000 0.472 63 N N -0.996 117.721 118.700 0.028 0.000 2.761 63 N HA 0.433 5.173 4.740 0.000 0.000 0.283 63 N C -0.414 175.142 175.510 0.076 0.000 1.377 63 N CA -1.058 52.038 53.050 0.077 0.000 0.791 63 N CB -0.398 38.174 38.487 0.143 0.000 1.540 63 N HN 0.576 nan 8.380 nan 0.000 0.539 64 Y N -0.725 119.677 120.300 0.170 0.000 2.571 64 Y HA 0.133 4.683 4.550 0.000 0.000 0.294 64 Y C 1.122 177.082 175.900 0.100 0.000 1.141 64 Y CA 0.610 58.789 58.100 0.130 0.000 1.308 64 Y CB -0.134 38.399 38.460 0.122 0.000 1.002 64 Y HN 0.493 nan 8.280 nan 0.000 0.551 65 N N -0.555 118.281 118.700 0.227 0.000 2.461 65 N HA 0.046 4.787 4.740 0.000 0.000 0.188 65 N C 1.579 177.176 175.510 0.145 0.000 1.134 65 N CA 1.046 54.192 53.050 0.161 0.000 0.878 65 N CB 0.281 38.849 38.487 0.134 0.000 0.972 65 N HN 0.415 nan 8.380 nan 0.000 0.456 66 G N 0.471 109.362 108.800 0.151 0.000 2.157 66 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 66 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 66 G C -0.250 174.765 174.900 0.191 0.000 0.982 66 G CA -0.293 44.904 45.100 0.162 0.000 0.650 66 G HN 0.431 nan 8.290 nan 0.000 0.527 67 N N -0.374 118.446 118.700 0.200 0.000 2.518 67 N HA 0.476 5.216 4.740 0.000 0.000 0.266 67 N C -0.187 175.425 175.510 0.170 0.000 1.196 67 N CA -0.105 53.097 53.050 0.254 0.000 0.947 67 N CB 1.814 40.507 38.487 0.343 0.000 1.098 67 N HN 0.116 nan 8.380 nan 0.000 0.450 68 V N 2.176 122.170 119.914 0.133 0.000 2.680 68 V HA 0.600 4.721 4.120 0.000 0.000 0.309 68 V C -0.827 175.265 176.094 -0.004 0.000 1.052 68 V CA -0.539 61.701 62.300 -0.100 0.000 0.908 68 V CB 0.634 32.430 31.823 -0.045 0.000 1.001 68 V HN 0.747 nan 8.190 nan 0.000 0.431 69 Y N 0.550 120.899 120.300 0.081 0.000 2.788 69 Y HA 0.780 5.330 4.550 0.000 0.000 0.335 69 Y C -0.342 175.607 175.900 0.081 0.000 1.287 69 Y CA -1.099 57.042 58.100 0.068 0.000 1.068 69 Y CB 1.259 39.758 38.460 0.066 0.000 1.340 69 Y HN 0.596 nan 8.280 nan 0.000 0.449 70 T N 0.081 114.801 114.554 0.276 0.000 2.912 70 T HA 0.863 5.213 4.350 0.000 0.000 0.288 70 T C -1.101 173.759 174.700 0.267 0.000 1.030 70 T CA -0.650 61.582 62.100 0.220 0.000 1.020 70 T CB 1.631 70.590 68.868 0.152 0.000 1.056 70 T HN 0.814 nan 8.240 nan 0.000 0.480 71 L N 1.276 122.633 121.223 0.224 0.000 2.409 71 L HA 0.571 4.911 4.340 0.000 0.000 0.255 71 L C -2.633 174.316 176.870 0.131 0.000 1.027 71 L CA -2.994 51.953 54.840 0.180 0.000 0.834 71 L CB 2.914 45.099 42.059 0.210 0.000 1.426 71 L HN 0.456 nan 8.230 nan 0.000 0.411 72 P HA 0.058 nan 4.420 nan 0.000 0.269 72 P C -0.807 176.547 177.300 0.090 0.000 1.209 72 P CA -0.219 62.932 63.100 0.086 0.000 0.776 72 P CB 0.533 32.276 31.700 0.072 0.000 0.876 73 A N 2.861 125.730 122.820 0.082 0.000 2.567 73 A HA 0.046 4.366 4.320 0.000 0.000 0.240 73 A C 0.837 178.466 177.584 0.075 0.000 1.053 73 A CA 0.400 52.486 52.037 0.082 0.000 0.755 73 A CB -0.664 18.379 19.000 0.071 0.000 0.978 73 A HN 0.743 nan 8.150 nan 0.000 0.507 74 N N 0.730 119.478 118.700 0.081 0.000 2.143 74 N HA 0.303 5.043 4.740 0.000 0.000 0.229 74 N C 0.794 176.345 175.510 0.067 0.000 1.294 74 N CA 0.804 53.897 53.050 0.071 0.000 0.883 74 N CB 0.267 38.801 38.487 0.078 0.000 1.148 74 N HN 1.551 nan 8.380 nan 0.000 0.511 75 G N -1.018 107.821 108.800 0.065 0.000 2.184 75 G HA2 -0.196 3.764 3.960 0.000 0.000 0.264 75 G HA3 -0.196 3.764 3.960 0.000 0.000 0.264 75 G C 0.438 175.370 174.900 0.053 0.000 0.975 75 G CA 0.182 45.314 45.100 0.052 0.000 0.642 75 G HN 0.800 nan 8.290 nan 0.000 0.536 76 G N -0.747 108.099 108.800 0.076 0.000 2.537 76 G HA2 0.432 4.392 3.960 0.000 0.000 0.273 76 G HA3 0.432 4.392 3.960 0.000 0.000 0.273 76 G C 0.652 175.573 174.900 0.035 0.000 1.189 76 G CA 0.382 45.535 45.100 0.087 0.000 0.881 76 G HN 0.219 nan 8.290 nan 0.000 0.535 77 N N -0.842 117.832 118.700 -0.042 0.000 2.494 77 N HA -0.040 4.700 4.740 0.000 0.000 0.182 77 N C 1.477 176.821 175.510 -0.276 0.000 1.076 77 N CA 0.451 53.401 53.050 -0.167 0.000 0.908 77 N CB -0.122 38.224 38.487 -0.236 0.000 0.967 77 N HN 0.611 nan 8.380 nan 0.000 0.449 78 Y N 0.451 120.647 120.300 -0.173 0.000 2.421 78 Y HA -0.019 4.531 4.550 0.000 0.000 0.292 78 Y C 1.633 177.346 175.900 -0.312 0.000 1.136 78 Y CA 0.943 58.886 58.100 -0.262 0.000 1.255 78 Y CB -0.011 38.374 38.460 -0.126 0.000 0.991 78 Y HN 0.203 nan 8.280 nan 0.000 0.552 79 Q N 0.023 119.818 119.800 -0.009 0.000 2.280 79 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 79 Q C 0.047 176.043 176.000 -0.006 0.000 0.903 79 Q CA 0.093 55.930 55.803 0.057 0.000 0.948 79 Q CB 0.373 29.191 28.738 0.134 0.000 1.058 79 Q HN 0.290 nan 8.270 nan 0.000 0.493 80 R N -0.507 119.831 120.500 -0.271 0.000 2.732 80 R HA 0.494 4.834 4.340 0.000 0.000 0.278 80 R C -1.353 174.629 176.300 -0.531 0.000 0.976 80 R CA -0.374 55.614 56.100 -0.188 0.000 0.963 80 R CB 1.272 31.510 30.300 -0.102 0.000 1.150 80 R HN -0.018 nan 8.270 nan 0.000 0.478 81 W N -0.572 120.755 121.300 0.044 0.000 3.127 81 W HA 0.371 5.031 4.660 -0.000 0.000 0.330 81 W C -0.693 175.946 176.519 0.201 0.000 1.187 81 W CA -0.410 56.990 57.345 0.092 0.000 1.198 81 W CB 2.317 31.844 29.460 0.112 0.000 1.408 81 W HN 0.263 nan 8.180 nan 0.000 0.529 82 T N 1.500 116.244 114.554 0.316 0.000 2.886 82 T HA 0.617 4.967 4.350 0.000 0.000 0.292 82 T C -0.397 174.132 174.700 -0.285 0.000 1.012 82 T CA -0.733 61.387 62.100 0.033 0.000 0.982 82 T CB 1.534 70.382 68.868 -0.034 0.000 1.018 82 T HN 0.645 nan 8.240 nan 0.000 0.451 83 G N 3.029 111.217 108.800 -1.020 0.000 2.788 83 G HA2 0.501 4.461 3.960 0.000 0.000 0.327 83 G HA3 0.501 4.461 3.960 0.000 0.000 0.327 83 G C -2.265 172.245 174.900 -0.650 0.000 1.249 83 G CA -1.653 42.751 45.100 -1.159 0.000 1.063 83 G HN 0.385 nan 8.290 nan 0.000 0.497 84 P HA 0.089 nan 4.420 nan 0.000 0.226 84 P C 1.496 178.694 177.300 -0.170 0.000 1.153 84 P CA 1.539 64.517 63.100 -0.204 0.000 0.777 84 P CB 0.590 32.217 31.700 -0.121 0.000 0.794 85 G N -0.222 108.473 108.800 -0.175 0.000 2.255 85 G HA2 -0.177 3.783 3.960 0.000 0.000 0.196 85 G HA3 -0.177 3.783 3.960 0.000 0.000 0.196 85 G C 0.425 175.288 174.900 -0.062 0.000 0.998 85 G CA 0.277 45.314 45.100 -0.105 0.000 0.656 85 G HN 0.446 nan 8.290 nan 0.000 0.490 86 D N 0.494 120.864 120.400 -0.050 0.000 2.342 86 D HA 0.424 5.064 4.640 0.000 0.000 0.221 86 D C 1.770 178.077 176.300 0.011 0.000 1.101 86 D CA 0.526 54.516 54.000 -0.017 0.000 0.837 86 D CB -0.325 40.469 40.800 -0.011 0.000 0.938 86 D HN 1.581 nan 8.370 nan 0.000 0.508 87 G N 0.324 109.139 108.800 0.025 0.000 2.199 87 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 87 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 87 G C 0.569 175.586 174.900 0.196 0.000 0.982 87 G CA 0.528 45.691 45.100 0.106 0.000 0.632 87 G HN 0.786 nan 8.290 nan 0.000 0.529 88 T N -1.703 112.928 114.554 0.128 0.000 2.882 88 T HA 0.621 4.971 4.350 0.000 0.000 0.287 88 T C -0.064 174.738 174.700 0.170 0.000 1.014 88 T CA -0.072 62.144 62.100 0.194 0.000 1.049 88 T CB 2.501 71.441 68.868 0.119 0.000 1.001 88 T HN 0.886 nan 8.240 nan 0.000 0.525 89 V N 2.781 122.828 119.914 0.222 0.000 2.357 89 V HA 0.421 4.541 4.120 0.000 0.000 0.281 89 V C 0.082 176.354 176.094 0.297 0.000 1.015 89 V CA -0.845 61.577 62.300 0.203 0.000 0.827 89 V CB 0.815 32.645 31.823 0.011 0.000 1.018 89 V HN 0.834 nan 8.190 nan 0.000 0.432 90 R N 3.063 123.739 120.500 0.292 0.000 2.393 90 R HA 0.400 4.740 4.340 0.000 0.000 0.310 90 R C -0.014 176.377 176.300 0.152 0.000 0.968 90 R CA -0.631 55.595 56.100 0.210 0.000 0.867 90 R CB 1.564 31.903 30.300 0.066 0.000 1.124 90 R HN 0.658 nan 8.270 nan 0.000 0.450 91 N N 1.503 120.127 118.700 -0.128 0.000 2.483 91 N HA -0.025 4.715 4.740 0.000 0.000 0.264 91 N C 0.597 175.825 175.510 -0.470 0.000 1.197 91 N CA 0.142 52.741 53.050 -0.752 0.000 0.927 91 N CB 1.426 39.425 38.487 -0.813 0.000 1.065 91 N HN 0.705 nan 8.380 nan 0.000 0.461 92 A N 3.448 125.964 122.820 -0.506 0.000 1.969 92 A HA -0.183 4.137 4.320 0.000 0.000 0.218 92 A C 1.978 179.367 177.584 -0.325 0.000 1.169 92 A CA 1.225 53.078 52.037 -0.306 0.000 0.635 92 A CB -0.298 18.553 19.000 -0.247 0.000 0.810 92 A HN 0.792 nan 8.150 nan 0.000 0.445 93 Q N -0.007 119.515 119.800 -0.464 0.000 2.033 93 Q HA -0.095 4.245 4.340 0.000 0.000 0.196 93 Q C 2.148 177.880 176.000 -0.446 0.000 0.970 93 Q CA 2.791 58.280 55.803 -0.522 0.000 0.828 93 Q CB -0.570 27.576 28.738 -0.986 0.000 0.895 93 Q HN 0.639 nan 8.270 nan 0.000 0.440 94 T N -4.125 110.102 114.554 -0.544 0.000 3.054 94 T HA 0.260 4.610 4.350 0.000 0.000 0.259 94 T C 1.481 176.062 174.700 -0.198 0.000 1.092 94 T CA 0.788 62.565 62.100 -0.539 0.000 1.121 94 T CB -0.044 68.394 68.868 -0.717 0.000 0.912 94 T HN 0.572 nan 8.240 nan 0.000 0.489 95 G N 1.821 110.515 108.800 -0.176 0.000 2.184 95 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 95 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 95 G C 0.246 175.126 174.900 -0.033 0.000 0.975 95 G CA 0.193 45.244 45.100 -0.081 0.000 0.642 95 G HN 0.722 nan 8.290 nan 0.000 0.536 96 R N -0.706 119.769 120.500 -0.042 0.000 2.582 96 R HA 0.524 4.864 4.340 0.000 0.000 0.271 96 R C 0.244 176.602 176.300 0.097 0.000 1.078 96 R CA -0.149 55.974 56.100 0.038 0.000 1.127 96 R CB 0.741 31.067 30.300 0.042 0.000 1.038 96 R HN 0.202 nan 8.270 nan 0.000 0.500 97 c N 2.851 121.534 118.600 0.138 0.000 2.369 97 c HA 0.216 4.786 4.570 0.000 0.000 0.358 97 c C 0.184 174.402 174.090 0.215 0.000 1.274 97 c CA -0.694 55.746 56.329 0.185 0.000 1.935 97 c CB 0.082 42.694 42.510 0.170 0.000 2.431 97 c HN 0.588 nan 8.230 nan 0.000 0.545 98 L N 4.603 125.954 121.223 0.213 0.000 2.490 98 L HA 0.287 4.627 4.340 0.000 0.000 0.274 98 L C -0.002 177.064 176.870 0.325 0.000 1.201 98 L CA 1.520 56.418 54.840 0.096 0.000 0.869 98 L CB 0.045 41.897 42.059 -0.344 0.000 1.123 98 L HN 0.681 nan 8.230 nan 0.000 0.484 99 D N 1.733 122.227 120.400 0.157 0.000 2.602 99 D HA 0.687 5.328 4.640 0.000 0.000 0.236 99 D C -1.488 174.602 176.300 -0.351 0.000 1.209 99 D CA 0.082 54.101 54.000 0.031 0.000 0.831 99 D CB 2.210 43.021 40.800 0.018 0.000 1.478 99 D HN 0.651 nan 8.370 nan 0.000 0.438 100 S N 0.912 116.433 115.700 -0.298 0.000 2.643 100 S HA 0.779 5.249 4.470 0.000 0.000 0.270 100 S C -1.113 173.434 174.600 -0.088 0.000 1.166 100 S CA -0.852 57.154 58.200 -0.323 0.000 0.815 100 S CB 1.791 64.961 63.200 -0.050 0.000 1.139 100 S HN 0.607 nan 8.310 nan 0.000 0.472 101 N N -1.045 117.670 118.700 0.026 0.000 2.761 101 N HA 0.417 5.157 4.740 0.000 0.000 0.283 101 N C -0.444 175.110 175.510 0.074 0.000 1.377 101 N CA -1.076 52.028 53.050 0.088 0.000 0.791 101 N CB -0.367 38.215 38.487 0.158 0.000 1.540 101 N HN 0.595 nan 8.380 nan 0.000 0.539 102 Y N -0.769 119.633 120.300 0.169 0.000 2.509 102 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 102 Y C 0.714 176.664 175.900 0.084 0.000 1.133 102 Y CA 0.750 58.920 58.100 0.117 0.000 1.283 102 Y CB 0.100 38.626 38.460 0.111 0.000 1.001 102 Y HN 0.496 nan 8.280 nan 0.000 0.555 103 D N -1.090 119.438 120.400 0.213 0.000 2.355 103 D HA 0.073 4.713 4.640 0.000 0.000 0.218 103 D C 1.849 178.222 176.300 0.123 0.000 1.004 103 D CA 1.155 55.242 54.000 0.145 0.000 0.880 103 D CB 0.052 40.926 40.800 0.122 0.000 0.911 103 D HN 0.392 nan 8.370 nan 0.000 0.528 104 G N 0.094 108.972 108.800 0.130 0.000 2.157 104 G HA2 -0.176 3.784 3.960 0.000 0.000 0.239 104 G HA3 -0.176 3.784 3.960 0.000 0.000 0.239 104 G C 0.504 175.512 174.900 0.179 0.000 0.982 104 G CA 0.124 45.306 45.100 0.138 0.000 0.650 104 G HN 0.588 nan 8.290 nan 0.000 0.527 105 A N -0.567 122.369 122.820 0.193 0.000 2.351 105 A HA 0.796 5.116 4.320 0.000 0.000 0.257 105 A C 0.250 177.924 177.584 0.150 0.000 1.087 105 A CA 0.305 52.492 52.037 0.250 0.000 0.798 105 A CB 1.351 20.561 19.000 0.351 0.000 1.033 105 A HN 1.208 nan 8.150 nan 0.000 0.488 106 V N 2.014 121.996 119.914 0.113 0.000 2.789 106 V HA 0.726 4.846 4.120 0.000 0.000 0.311 106 V C -0.901 175.174 176.094 -0.031 0.000 1.073 106 V CA -0.297 61.914 62.300 -0.149 0.000 0.921 106 V CB 1.343 33.122 31.823 -0.074 0.000 1.009 106 V HN 1.054 nan 8.190 nan 0.000 0.426 107 Y N 0.391 120.743 120.300 0.087 0.000 2.750 107 Y HA 0.786 5.336 4.550 0.000 0.000 0.335 107 Y C -0.360 175.598 175.900 0.097 0.000 1.252 107 Y CA -1.043 57.107 58.100 0.083 0.000 1.064 107 Y CB 1.311 39.818 38.460 0.078 0.000 1.321 107 Y HN 0.613 nan 8.280 nan 0.000 0.451 108 T N 0.037 114.767 114.554 0.294 0.000 2.885 108 T HA 0.876 5.226 4.350 0.000 0.000 0.285 108 T C -1.163 173.695 174.700 0.263 0.000 1.019 108 T CA -0.628 61.614 62.100 0.236 0.000 1.010 108 T CB 1.646 70.624 68.868 0.183 0.000 1.022 108 T HN 0.828 nan 8.240 nan 0.000 0.466 109 L N 1.250 122.606 121.223 0.222 0.000 2.479 109 L HA 0.559 4.899 4.340 0.000 0.000 0.255 109 L C -2.650 174.299 176.870 0.132 0.000 1.026 109 L CA -2.978 51.969 54.840 0.178 0.000 0.842 109 L CB 2.857 45.037 42.059 0.201 0.000 1.444 109 L HN 0.456 nan 8.230 nan 0.000 0.409 110 P HA -0.036 nan 4.420 nan 0.000 0.265 110 P C -0.935 176.417 177.300 0.087 0.000 1.187 110 P CA -0.260 62.891 63.100 0.084 0.000 0.766 110 P CB 0.198 31.940 31.700 0.069 0.000 0.820 111 c N 3.559 122.205 118.600 0.077 0.000 2.651 111 c HA 0.061 4.631 4.570 0.000 0.000 0.410 111 c C 1.763 175.893 174.090 0.066 0.000 1.372 111 c CA 0.145 56.520 56.329 0.078 0.000 1.707 111 c CB -1.649 40.899 42.510 0.064 0.000 2.501 111 c HN 0.681 nan 8.230 nan 0.000 0.598 112 N N 1.867 120.610 118.700 0.072 0.000 2.159 112 N HA 0.221 4.961 4.740 0.000 0.000 0.217 112 N C 1.114 176.657 175.510 0.056 0.000 1.223 112 N CA 0.468 53.556 53.050 0.062 0.000 0.896 112 N CB 0.559 39.087 38.487 0.069 0.000 1.064 112 N HN 0.878 nan 8.380 nan 0.000 0.518 113 G N 0.336 109.169 108.800 0.055 0.000 2.199 113 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 113 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 113 G C 0.377 175.301 174.900 0.041 0.000 0.982 113 G CA -0.010 45.115 45.100 0.040 0.000 0.632 113 G HN 0.666 nan 8.290 nan 0.000 0.529 114 G N -0.053 108.785 108.800 0.063 0.000 2.537 114 G HA2 0.573 4.533 3.960 0.000 0.000 0.273 114 G HA3 0.573 4.533 3.960 0.000 0.000 0.273 114 G C 1.228 176.146 174.900 0.029 0.000 1.189 114 G CA 0.932 46.075 45.100 0.070 0.000 0.881 114 G HN 1.197 nan 8.290 nan 0.000 0.535 115 S N -0.506 115.175 115.700 -0.033 0.000 2.447 115 S HA -0.138 4.332 4.470 0.000 0.000 0.233 115 S C 1.692 176.139 174.600 -0.255 0.000 1.006 115 S CA 0.836 58.938 58.200 -0.163 0.000 0.957 115 S CB -0.424 62.629 63.200 -0.245 0.000 0.773 115 S HN 0.567 nan 8.310 nan 0.000 0.507 116 Y N 1.962 122.158 120.300 -0.174 0.000 2.497 116 Y HA 0.074 4.624 4.550 0.000 0.000 0.292 116 Y C 2.522 178.243 175.900 -0.299 0.000 1.137 116 Y CA 0.907 58.855 58.100 -0.254 0.000 1.285 116 Y CB -0.337 38.049 38.460 -0.123 0.000 0.991 116 Y HN 0.400 nan 8.280 nan 0.000 0.556 117 Q N -0.047 119.745 119.800 -0.013 0.000 2.280 117 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 117 Q C -0.186 175.811 176.000 -0.005 0.000 0.890 117 Q CA 0.147 55.986 55.803 0.060 0.000 0.947 117 Q CB 0.403 29.226 28.738 0.142 0.000 1.081 117 Q HN 0.283 nan 8.270 nan 0.000 0.502 118 K N 0.127 120.375 120.400 -0.252 0.000 2.138 118 K HA 0.385 4.705 4.320 0.000 0.000 0.263 118 K C -1.278 175.058 176.600 -0.441 0.000 0.965 118 K CA -0.289 55.897 56.287 -0.168 0.000 0.868 118 K CB 1.183 33.615 32.500 -0.113 0.000 1.083 118 K HN -0.079 nan 8.250 nan 0.000 0.443 119 W N 2.521 123.829 121.300 0.013 0.000 2.936 119 W HA 0.448 5.108 4.660 -0.000 0.000 0.338 119 W C -0.931 175.618 176.519 0.051 0.000 1.121 119 W CA -0.695 56.640 57.345 -0.016 0.000 1.209 119 W CB 1.129 30.562 29.460 -0.045 0.000 1.420 119 W HN 0.160 nan 8.180 nan 0.000 0.516 120 L N 2.612 123.955 121.223 0.200 0.000 2.313 120 L HA 0.537 4.877 4.340 0.000 0.000 0.283 120 L C -0.950 175.949 176.870 0.047 0.000 1.013 120 L CA -0.817 54.078 54.840 0.091 0.000 0.816 120 L CB 0.832 42.838 42.059 -0.089 0.000 1.236 120 L HN 0.281 nan 8.230 nan 0.000 0.419 121 F N 2.049 121.975 119.950 -0.040 0.000 2.404 121 F HA 0.422 4.949 4.527 0.000 0.000 0.354 121 F C -0.105 175.662 175.800 -0.055 0.000 1.122 121 F CA -0.403 57.616 58.000 0.032 0.000 1.080 121 F CB 0.947 39.976 39.000 0.048 0.000 1.131 121 F HN 0.263 nan 8.300 nan 0.000 0.471 122 Y N 0.693 121.132 120.300 0.231 0.000 2.419 122 Y HA 0.151 4.701 4.550 0.000 0.000 0.328 122 Y C 1.483 177.487 175.900 0.173 0.000 1.162 122 Y CA -0.367 57.850 58.100 0.194 0.000 1.174 122 Y CB 1.716 40.306 38.460 0.216 0.000 1.228 122 Y HN 0.628 nan 8.280 nan 0.000 0.473 123 S N -0.170 115.708 115.700 0.297 0.000 2.474 123 S HA -0.190 4.280 4.470 0.000 0.000 0.235 123 S C 0.995 175.697 174.600 0.171 0.000 0.997 123 S CA 1.331 59.649 58.200 0.197 0.000 0.949 123 S CB -0.511 62.775 63.200 0.144 0.000 0.766 123 S HN 0.832 nan 8.310 nan 0.000 0.517 124 N N 0.997 119.802 118.700 0.174 0.000 2.398 124 N HA 0.296 5.036 4.740 0.000 0.000 0.188 124 N C 1.199 176.693 175.510 -0.026 0.000 1.122 124 N CA 0.603 53.688 53.050 0.059 0.000 0.866 124 N CB -0.292 38.197 38.487 0.002 0.000 0.970 124 N HN 0.577 nan 8.380 nan 0.000 0.462 125 G N -1.361 107.486 108.800 0.079 0.000 2.195 125 G HA2 -0.276 3.685 3.960 0.000 0.000 0.224 125 G HA3 -0.276 3.685 3.960 0.000 0.000 0.224 125 G C -0.301 174.643 174.900 0.073 0.000 0.990 125 G CA -0.267 44.852 45.100 0.032 0.000 0.639 125 G HN 0.416 nan 8.290 nan 0.000 0.514 126 Y N 0.352 120.728 120.300 0.126 0.000 2.597 126 Y HA 0.471 5.021 4.550 0.000 0.000 0.336 126 Y C 1.283 177.247 175.900 0.107 0.000 1.216 126 Y CA 0.026 58.196 58.100 0.117 0.000 1.463 126 Y CB 0.536 38.987 38.460 -0.014 0.000 1.303 126 Y HN 0.098 nan 8.280 nan 0.000 0.576 127 I N 3.822 124.489 120.570 0.161 0.000 2.420 127 I HA 0.191 4.361 4.170 0.000 0.000 0.282 127 I C -0.645 175.517 176.117 0.074 0.000 1.019 127 I CA -0.444 60.712 61.300 -0.240 0.000 1.130 127 I CB 1.371 38.887 38.000 -0.807 0.000 1.262 127 I HN 0.538 nan 8.210 nan 0.000 0.454 128 Q N 6.267 126.185 119.800 0.197 0.000 2.316 128 Q HA 0.294 4.634 4.340 0.000 0.000 0.264 128 Q C -0.549 175.496 176.000 0.075 0.000 0.987 128 Q CA -0.690 55.216 55.803 0.173 0.000 0.852 128 Q CB 1.839 30.705 28.738 0.213 0.000 1.287 128 Q HN 0.588 nan 8.270 nan 0.000 0.448 129 N N 2.886 121.463 118.700 -0.205 0.000 2.497 129 N HA -0.015 4.725 4.740 0.000 0.000 0.268 129 N C 0.643 175.867 175.510 -0.476 0.000 1.171 129 N CA 0.045 52.619 53.050 -0.793 0.000 0.948 129 N CB 1.263 39.207 38.487 -0.904 0.000 1.069 129 N HN 0.510 nan 8.380 nan 0.000 0.460 130 V N 3.437 123.058 119.914 -0.488 0.000 2.358 130 V HA -0.174 3.946 4.120 0.000 0.000 0.246 130 V C 2.252 178.148 176.094 -0.331 0.000 1.047 130 V CA 1.642 63.759 62.300 -0.305 0.000 1.035 130 V CB -0.556 31.122 31.823 -0.243 0.000 0.658 130 V HN 0.706 nan 8.190 nan 0.000 0.452 131 E N 1.155 121.074 120.200 -0.469 0.000 2.028 131 E HA -0.186 4.164 4.350 0.000 0.000 0.191 131 E C 2.277 178.589 176.600 -0.479 0.000 0.988 131 E CA 2.196 58.273 56.400 -0.537 0.000 0.799 131 E CB -0.407 28.701 29.700 -0.987 0.000 0.755 131 E HN 0.684 nan 8.360 nan 0.000 0.447 132 T N -3.970 110.236 114.554 -0.580 0.000 3.051 132 T HA 0.258 4.608 4.350 0.000 0.000 0.255 132 T C 1.678 176.238 174.700 -0.232 0.000 1.085 132 T CA 0.804 62.554 62.100 -0.583 0.000 1.109 132 T CB 0.024 68.445 68.868 -0.745 0.000 0.921 132 T HN 0.388 nan 8.240 nan 0.000 0.488 133 G N 1.943 110.615 108.800 -0.214 0.000 2.212 133 G HA2 -0.299 3.661 3.960 0.000 0.000 0.266 133 G HA3 -0.299 3.661 3.960 0.000 0.000 0.266 133 G C 0.289 175.124 174.900 -0.109 0.000 0.978 133 G CA 0.213 45.237 45.100 -0.126 0.000 0.632 133 G HN 0.729 nan 8.290 nan 0.000 0.537 134 R N -0.080 120.351 120.500 -0.114 0.000 2.615 134 R HA 0.546 4.886 4.340 0.000 0.000 0.270 134 R C 0.676 176.970 176.300 -0.009 0.000 1.081 134 R CA 0.135 56.205 56.100 -0.051 0.000 1.154 134 R CB 1.240 31.528 30.300 -0.020 0.000 1.063 134 R HN 0.646 nan 8.270 nan 0.000 0.519 135 V N 0.096 120.034 119.914 0.039 0.000 2.769 135 V HA 0.421 4.541 4.120 0.000 0.000 0.312 135 V C -0.208 175.991 176.094 0.176 0.000 1.058 135 V CA -1.315 61.051 62.300 0.110 0.000 0.952 135 V CB 1.512 33.383 31.823 0.080 0.000 1.019 135 V HN 0.518 nan 8.190 nan 0.000 0.445 136 L N 3.119 124.432 121.223 0.149 0.000 2.485 136 L HA 0.555 4.895 4.340 0.000 0.000 0.275 136 L C -0.151 176.917 176.870 0.330 0.000 1.207 136 L CA 1.336 56.196 54.840 0.033 0.000 0.855 136 L CB 0.278 42.031 42.059 -0.509 0.000 1.114 136 L HN 1.081 nan 8.230 nan 0.000 0.485 137 D N 1.187 121.717 120.400 0.216 0.000 2.609 137 D HA 0.675 5.315 4.640 0.000 0.000 0.239 137 D C -1.539 174.601 176.300 -0.267 0.000 1.229 137 D CA 0.178 54.253 54.000 0.125 0.000 0.808 137 D CB 2.123 43.003 40.800 0.134 0.000 1.448 137 D HN 0.665 nan 8.370 nan 0.000 0.433 138 S N 0.685 116.203 115.700 -0.303 0.000 2.672 138 S HA 0.790 5.260 4.470 0.000 0.000 0.271 138 S C -1.189 173.278 174.600 -0.221 0.000 1.171 138 S CA -0.832 57.133 58.200 -0.393 0.000 0.817 138 S CB 1.716 64.864 63.200 -0.087 0.000 1.150 138 S HN 0.630 nan 8.310 nan 0.000 0.478 139 N N -1.082 117.556 118.700 -0.104 0.000 2.831 139 N HA 0.424 5.164 4.740 0.000 0.000 0.276 139 N C -0.338 175.176 175.510 0.007 0.000 1.416 139 N CA -1.056 51.974 53.050 -0.033 0.000 0.799 139 N CB -0.443 38.081 38.487 0.061 0.000 1.554 139 N HN 0.572 nan 8.380 nan 0.000 0.541 140 Y N -0.915 119.465 120.300 0.133 0.000 2.421 140 Y HA 0.003 4.553 4.550 0.000 0.000 0.292 140 Y C 1.882 177.829 175.900 0.079 0.000 1.136 140 Y CA 1.187 59.351 58.100 0.107 0.000 1.255 140 Y CB -0.212 38.312 38.460 0.106 0.000 0.991 140 Y HN 0.638 nan 8.280 nan 0.000 0.552 141 N N -0.227 118.596 118.700 0.204 0.000 2.459 141 N HA -0.037 4.703 4.740 0.000 0.000 0.181 141 N C 1.507 177.089 175.510 0.120 0.000 1.046 141 N CA 1.271 54.406 53.050 0.142 0.000 0.904 141 N CB -0.096 38.464 38.487 0.123 0.000 0.964 141 N HN 0.353 nan 8.380 nan 0.000 0.444 142 G N -0.847 108.022 108.800 0.116 0.000 2.175 142 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 142 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 142 G C -0.434 174.556 174.900 0.150 0.000 0.982 142 G CA 0.018 45.195 45.100 0.129 0.000 0.641 142 G HN 0.502 nan 8.290 nan 0.000 0.527 143 N N -0.370 118.414 118.700 0.140 0.000 2.518 143 N HA 0.487 5.227 4.740 0.000 0.000 0.266 143 N C -0.148 175.373 175.510 0.018 0.000 1.196 143 N CA 0.041 53.192 53.050 0.169 0.000 0.947 143 N CB 1.832 40.486 38.487 0.279 0.000 1.098 143 N HN 0.141 nan 8.380 nan 0.000 0.450 144 V N 2.047 121.960 119.914 -0.001 0.000 2.680 144 V HA 0.606 4.726 4.120 0.000 0.000 0.309 144 V C -0.870 175.145 176.094 -0.132 0.000 1.052 144 V CA -0.527 61.644 62.300 -0.215 0.000 0.908 144 V CB 0.629 32.392 31.823 -0.099 0.000 1.001 144 V HN 0.746 nan 8.190 nan 0.000 0.431 145 Y N 0.642 120.983 120.300 0.069 0.000 2.764 145 Y HA 0.822 5.372 4.550 0.000 0.000 0.331 145 Y C -0.326 175.616 175.900 0.069 0.000 1.280 145 Y CA -1.159 56.978 58.100 0.063 0.000 1.065 145 Y CB 1.262 39.759 38.460 0.061 0.000 1.319 145 Y HN 0.600 nan 8.280 nan 0.000 0.453 146 T N -0.020 114.722 114.554 0.314 0.000 2.908 146 T HA 0.861 5.211 4.350 0.000 0.000 0.290 146 T C -1.185 173.660 174.700 0.240 0.000 1.034 146 T CA -0.655 61.584 62.100 0.231 0.000 1.010 146 T CB 1.699 70.656 68.868 0.149 0.000 1.068 146 T HN 0.840 nan 8.240 nan 0.000 0.481 147 L N 1.356 122.693 121.223 0.191 0.000 2.415 147 L HA 0.561 4.901 4.340 0.000 0.000 0.256 147 L C -2.651 174.264 176.870 0.076 0.000 1.010 147 L CA -2.933 51.986 54.840 0.130 0.000 0.826 147 L CB 3.022 45.175 42.059 0.157 0.000 1.405 147 L HN 0.469 nan 8.230 nan 0.000 0.410 148 P HA 0.038 nan 4.420 nan 0.000 0.267 148 P C -0.875 176.423 177.300 -0.004 0.000 1.200 148 P CA -0.182 62.918 63.100 -0.001 0.000 0.772 148 P CB 0.512 32.213 31.700 0.002 0.000 0.855 149 A N 2.871 125.637 122.820 -0.091 0.000 2.520 149 A HA 0.125 4.445 4.320 0.000 0.000 0.245 149 A C 0.750 178.339 177.584 0.009 0.000 1.072 149 A CA 0.193 52.156 52.037 -0.123 0.000 0.761 149 A CB -0.719 17.980 19.000 -0.501 0.000 1.004 149 A HN 0.727 nan 8.150 nan 0.000 0.499 150 N N 0.973 119.745 118.700 0.121 0.000 2.184 150 N HA 0.318 5.058 4.740 0.000 0.000 0.234 150 N C 0.744 176.334 175.510 0.133 0.000 1.282 150 N CA 0.677 53.789 53.050 0.103 0.000 0.877 150 N CB 0.344 38.883 38.487 0.086 0.000 1.184 150 N HN 1.434 nan 8.380 nan 0.000 0.510 151 G N -1.129 107.799 108.800 0.215 0.000 2.184 151 G HA2 -0.206 3.754 3.960 0.000 0.000 0.264 151 G HA3 -0.206 3.754 3.960 0.000 0.000 0.264 151 G C 0.462 175.376 174.900 0.023 0.000 0.975 151 G CA 0.124 45.293 45.100 0.115 0.000 0.642 151 G HN 0.802 nan 8.290 nan 0.000 0.536 152 G N -0.662 108.172 108.800 0.058 0.000 2.539 152 G HA2 0.442 4.402 3.960 0.000 0.000 0.258 152 G HA3 0.442 4.402 3.960 0.000 0.000 0.258 152 G C 0.795 175.652 174.900 -0.071 0.000 1.202 152 G CA 0.244 45.362 45.100 0.031 0.000 0.851 152 G HN 0.127 nan 8.290 nan 0.000 0.556 153 N N -0.317 118.289 118.700 -0.156 0.000 2.381 153 N HA -0.095 4.645 4.740 0.000 0.000 0.182 153 N C 1.546 176.819 175.510 -0.396 0.000 1.025 153 N CA 0.714 53.580 53.050 -0.307 0.000 0.888 153 N CB -0.138 38.151 38.487 -0.330 0.000 0.965 153 N HN 0.631 nan 8.380 nan 0.000 0.438 154 Y N 1.218 121.360 120.300 -0.262 0.000 2.497 154 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 154 Y C 1.784 177.445 175.900 -0.398 0.000 1.137 154 Y CA 0.806 58.700 58.100 -0.342 0.000 1.285 154 Y CB -0.036 38.322 38.460 -0.169 0.000 0.991 154 Y HN 0.150 nan 8.280 nan 0.000 0.556 155 Q N 0.167 119.902 119.800 -0.108 0.000 2.280 155 Q HA 0.056 4.396 4.340 0.000 0.000 0.201 155 Q C 0.281 176.154 176.000 -0.212 0.000 0.890 155 Q CA -0.002 55.794 55.803 -0.012 0.000 0.947 155 Q CB 0.471 29.346 28.738 0.229 0.000 1.081 155 Q HN 0.176 nan 8.270 nan 0.000 0.502 156 K N 0.427 120.513 120.400 -0.523 0.000 2.185 156 K HA 0.283 4.603 4.320 0.000 0.000 0.269 156 K C -1.666 174.445 176.600 -0.815 0.000 0.987 156 K CA -0.401 55.552 56.287 -0.557 0.000 0.865 156 K CB 0.781 32.950 32.500 -0.552 0.000 1.090 156 K HN -0.090 nan 8.250 nan 0.000 0.450 157 W N 3.113 124.152 121.300 -0.436 0.000 2.761 157 W HA 0.351 5.010 4.660 -0.000 0.000 0.340 157 W C -1.070 175.252 176.519 -0.329 0.000 1.072 157 W CA -0.646 56.464 57.345 -0.391 0.000 1.215 157 W CB 1.041 30.342 29.460 -0.265 0.000 1.420 157 W HN 0.369 nan 8.180 nan 0.000 0.519 158 Y N 1.543 121.925 120.300 0.136 0.000 2.328 158 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 158 Y C 0.248 176.182 175.900 0.056 0.000 0.966 158 Y CA -1.555 56.582 58.100 0.061 0.000 1.136 158 Y CB 1.443 39.907 38.460 0.006 0.000 1.170 158 Y HN 0.120 nan 8.280 nan 0.000 0.470 159 T N 2.999 117.655 114.554 0.170 0.000 2.791 159 T HA 0.779 5.129 4.350 0.000 0.000 0.288 159 T C 0.153 174.809 174.700 -0.073 0.000 0.999 159 T CA -0.664 61.426 62.100 -0.016 0.000 0.952 159 T CB 1.051 69.840 68.868 -0.132 0.000 0.938 159 T HN 0.936 nan 8.240 nan 0.000 0.444 160 G N 0.000 108.761 108.800 -0.064 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925