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 2pqh_1_A DATA FIRST_RESID 5 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKVE VNDRQGFVPA DATA SEQUENCE AYVKKLDXXX XXXXXXXXXP PPVPPY 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 5 K HA 0.000 nan 4.320 nan 0.000 0.000 5 K C 0.000 176.585 176.600 -0.024 0.000 0.000 5 K CA 0.000 56.272 56.287 -0.025 0.000 0.000 5 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 6 E N 3.139 123.320 120.200 -0.031 0.000 2.199 6 E HA 0.477 4.822 4.350 -0.009 0.000 0.269 6 E C -0.613 175.980 176.600 -0.013 0.000 0.899 6 E CA -0.730 55.653 56.400 -0.028 0.000 0.772 6 E CB 2.103 31.772 29.700 -0.052 0.000 1.155 6 E HN 0.262 nan 8.360 nan 0.000 0.408 7 L N 1.925 123.151 121.223 0.005 0.000 2.331 7 L HA 0.666 5.000 4.340 -0.009 0.000 0.268 7 L C -0.470 176.429 176.870 0.047 0.000 1.015 7 L CA -1.150 53.702 54.840 0.020 0.000 0.807 7 L CB 1.622 43.692 42.059 0.018 0.000 1.293 7 L HN 0.344 nan 8.230 nan 0.000 0.451 8 V N 0.001 119.955 119.914 0.067 0.000 2.925 8 V HA 0.622 4.736 4.120 -0.009 0.000 0.311 8 V C -1.043 175.098 176.094 0.079 0.000 1.104 8 V CA -0.885 61.479 62.300 0.107 0.000 0.954 8 V CB 1.947 33.880 31.823 0.183 0.000 1.022 8 V HN 0.583 nan 8.190 nan 0.000 0.427 9 L N 3.593 124.856 121.223 0.065 0.000 2.329 9 L HA 0.964 5.299 4.340 -0.009 0.000 0.279 9 L C 0.589 177.478 176.870 0.033 0.000 1.014 9 L CA -0.265 54.598 54.840 0.038 0.000 0.814 9 L CB 1.433 43.498 42.059 0.011 0.000 1.257 9 L HN 1.203 nan 8.230 nan 0.000 0.424 10 A N 5.403 128.249 122.820 0.042 0.000 2.522 10 A HA 0.289 4.604 4.320 -0.009 0.000 0.256 10 A C 0.659 178.227 177.584 -0.027 0.000 1.086 10 A CA 0.102 52.173 52.037 0.056 0.000 0.763 10 A CB -0.224 18.830 19.000 0.090 0.000 1.024 10 A HN 0.961 nan 8.150 nan 0.000 0.502 11 L N 1.738 122.899 121.223 -0.102 0.000 2.556 11 L HA 0.216 4.551 4.340 -0.009 0.000 0.226 11 L C -0.350 176.087 176.870 -0.723 0.000 1.089 11 L CA 0.398 54.981 54.840 -0.428 0.000 0.864 11 L CB -0.179 41.541 42.059 -0.565 0.000 1.067 11 L HN 0.795 nan 8.230 nan 0.000 0.477 12 Y N -2.226 118.106 120.300 0.053 0.000 2.644 12 Y HA 0.374 4.916 4.550 -0.013 0.000 0.338 12 Y C -0.558 175.486 175.900 0.241 0.000 1.119 12 Y CA -1.770 56.383 58.100 0.088 0.000 1.060 12 Y CB 0.538 38.968 38.460 -0.050 0.000 1.294 12 Y HN -0.259 nan 8.280 nan 0.000 0.472 13 D N 0.456 121.090 120.400 0.391 0.000 2.372 13 D HA 0.138 4.773 4.640 -0.009 0.000 0.243 13 D C -1.389 175.170 176.300 0.431 0.000 1.121 13 D CA 0.512 54.699 54.000 0.310 0.000 0.898 13 D CB 0.554 41.470 40.800 0.192 0.000 1.202 13 D HN 0.468 nan 8.370 nan 0.000 0.428 14 Y N 1.038 121.439 120.300 0.169 0.000 2.354 14 Y HA 0.243 4.788 4.550 -0.009 0.000 0.330 14 Y C -0.938 174.989 175.900 0.046 0.000 1.011 14 Y CA -0.968 57.159 58.100 0.045 0.000 1.099 14 Y CB 1.538 39.915 38.460 -0.137 0.000 1.179 14 Y HN 0.124 nan 8.280 nan 0.000 0.442 15 Q N 5.311 124.776 119.800 -0.558 0.000 2.322 15 Q HA 0.198 4.533 4.340 -0.009 0.000 0.256 15 Q C -0.541 175.169 176.000 -0.483 0.000 0.960 15 Q CA -0.464 55.118 55.803 -0.367 0.000 0.934 15 Q CB 0.570 29.172 28.738 -0.227 0.000 1.200 15 Q HN 0.714 nan 8.270 nan 0.000 0.435 16 E N 2.624 122.759 120.200 -0.107 0.000 2.653 16 E HA -0.165 4.180 4.350 -0.009 0.000 0.264 16 E C -0.641 175.973 176.600 0.023 0.000 0.949 16 E CA 0.603 57.045 56.400 0.071 0.000 0.953 16 E CB 0.572 30.331 29.700 0.099 0.000 0.925 16 E HN 0.577 nan 8.360 nan 0.000 0.475 17 K N 1.450 121.923 120.400 0.122 0.000 2.554 17 K HA 0.121 4.436 4.320 -0.009 0.000 0.211 17 K C -0.426 176.239 176.600 0.109 0.000 1.226 17 K CA 0.182 56.530 56.287 0.101 0.000 1.025 17 K CB 1.395 33.983 32.500 0.146 0.000 1.021 17 K HN 0.565 nan 8.250 nan 0.000 0.600 18 S N -0.610 115.163 115.700 0.122 0.000 2.651 18 S HA 0.467 4.932 4.470 -0.009 0.000 0.279 18 S C -2.411 172.214 174.600 0.042 0.000 1.148 18 S CA -1.263 56.979 58.200 0.069 0.000 0.837 18 S CB 1.624 64.868 63.200 0.074 0.000 1.138 18 S HN -0.246 nan 8.310 nan 0.000 0.478 19 P HA 0.135 nan 4.420 nan 0.000 0.221 19 P C 0.899 178.219 177.300 0.035 0.000 1.150 19 P CA 0.624 63.738 63.100 0.024 0.000 0.800 19 P CB 0.128 31.836 31.700 0.013 0.000 0.787 20 R N -0.218 120.304 120.500 0.037 0.000 2.317 20 R HA 0.175 4.510 4.340 -0.009 0.000 0.208 20 R C 0.349 176.722 176.300 0.121 0.000 0.914 20 R CA 0.284 56.433 56.100 0.083 0.000 1.060 20 R CB -0.028 30.346 30.300 0.123 0.000 1.015 20 R HN 0.449 nan 8.270 nan 0.000 0.498 21 E N 1.260 121.514 120.200 0.091 0.000 2.277 21 E HA 0.243 4.588 4.350 -0.009 0.000 0.274 21 E C -0.260 176.425 176.600 0.141 0.000 1.022 21 E CA -0.566 55.918 56.400 0.140 0.000 0.853 21 E CB 2.171 31.980 29.700 0.181 0.000 1.086 21 E HN -0.115 nan 8.360 nan 0.000 0.397 22 V N -0.402 119.606 119.914 0.157 0.000 2.667 22 V HA 0.478 4.593 4.120 -0.009 0.000 0.308 22 V C 0.058 176.270 176.094 0.197 0.000 1.048 22 V CA -0.749 61.630 62.300 0.133 0.000 0.928 22 V CB 1.750 33.621 31.823 0.080 0.000 1.004 22 V HN 0.548 nan 8.190 nan 0.000 0.444 23 T N 6.924 121.567 114.554 0.148 0.000 2.899 23 T HA 0.611 4.955 4.350 -0.009 0.000 0.295 23 T C -0.034 174.755 174.700 0.148 0.000 1.033 23 T CA -0.029 62.164 62.100 0.155 0.000 1.084 23 T CB 0.602 69.520 68.868 0.083 0.000 0.979 23 T HN 1.025 nan 8.240 nan 0.000 0.532 24 M N 0.448 120.151 119.600 0.172 0.000 2.520 24 M HA 0.660 5.134 4.480 -0.009 0.000 0.283 24 M C -1.575 174.813 176.300 0.146 0.000 1.237 24 M CA -1.148 54.240 55.300 0.146 0.000 0.885 24 M CB 2.311 35.004 32.600 0.155 0.000 1.727 24 M HN 0.201 nan 8.290 nan 0.000 0.468 25 K N 1.580 122.048 120.400 0.114 0.000 2.156 25 K HA 0.429 4.744 4.320 -0.009 0.000 0.254 25 K C -0.800 175.860 176.600 0.100 0.000 0.950 25 K CA -0.867 55.481 56.287 0.103 0.000 0.849 25 K CB 2.245 34.787 32.500 0.070 0.000 1.100 25 K HN 0.636 nan 8.250 nan 0.000 0.434 26 K N 0.886 121.346 120.400 0.100 0.000 2.489 26 K HA -0.039 4.276 4.320 -0.009 0.000 0.278 26 K C 0.514 177.131 176.600 0.029 0.000 1.000 26 K CA 1.399 57.724 56.287 0.064 0.000 1.012 26 K CB 0.225 32.754 32.500 0.047 0.000 0.903 26 K HN 0.835 nan 8.250 nan 0.000 0.485 27 G N 3.048 111.852 108.800 0.007 0.000 2.194 27 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.236 27 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.236 27 G C -0.219 174.691 174.900 0.017 0.000 0.987 27 G CA 0.088 45.189 45.100 0.001 0.000 0.635 27 G HN 0.734 nan 8.290 nan 0.000 0.520 28 D N 0.275 120.696 120.400 0.035 0.000 2.506 28 D HA 0.322 4.957 4.640 -0.009 0.000 0.234 28 D C 0.776 177.099 176.300 0.038 0.000 1.143 28 D CA 0.546 54.571 54.000 0.042 0.000 0.871 28 D CB 0.575 41.413 40.800 0.063 0.000 1.190 28 D HN 0.338 nan 8.370 nan 0.000 0.459 29 I N 3.181 123.771 120.570 0.034 0.000 2.355 29 I HA 0.228 4.392 4.170 -0.009 0.000 0.288 29 I C -0.621 175.517 176.117 0.035 0.000 0.999 29 I CA -0.613 60.707 61.300 0.032 0.000 1.163 29 I CB 0.889 38.902 38.000 0.022 0.000 1.316 29 I HN 0.032 nan 8.210 nan 0.000 0.454 30 L N 5.327 126.576 121.223 0.044 0.000 2.370 30 L HA 0.492 4.827 4.340 -0.009 0.000 0.266 30 L C 0.100 176.989 176.870 0.032 0.000 1.002 30 L CA -0.433 54.431 54.840 0.040 0.000 0.818 30 L CB 2.122 44.215 42.059 0.056 0.000 1.325 30 L HN 0.396 nan 8.230 nan 0.000 0.418 31 T N 2.519 117.082 114.554 0.014 0.000 2.851 31 T HA 0.288 4.632 4.350 -0.009 0.000 0.298 31 T C -0.199 174.496 174.700 -0.008 0.000 0.977 31 T CA -0.278 61.822 62.100 -0.000 0.000 1.126 31 T CB 0.607 69.468 68.868 -0.013 0.000 0.916 31 T HN 0.228 nan 8.240 nan 0.000 0.529 32 L N 5.008 126.220 121.223 -0.019 0.000 2.456 32 L HA 0.192 4.526 4.340 -0.009 0.000 0.277 32 L C 0.777 177.592 176.870 -0.091 0.000 1.124 32 L CA 0.212 55.018 54.840 -0.056 0.000 0.880 32 L CB -0.449 41.551 42.059 -0.097 0.000 1.192 32 L HN 0.722 nan 8.230 nan 0.000 0.463 33 L N 4.029 125.188 121.223 -0.106 0.000 2.298 33 L HA 0.208 4.543 4.340 -0.009 0.000 0.209 33 L C 0.645 177.438 176.870 -0.129 0.000 1.084 33 L CA 0.219 54.990 54.840 -0.114 0.000 0.816 33 L CB 0.034 42.013 42.059 -0.133 0.000 0.967 33 L HN 0.706 nan 8.230 nan 0.000 0.460 34 N N -1.054 117.545 118.700 -0.168 0.000 2.827 34 N HA 0.011 4.746 4.740 -0.009 0.000 0.248 34 N C -0.699 174.622 175.510 -0.316 0.000 1.074 34 N CA 0.441 53.387 53.050 -0.174 0.000 1.042 34 N CB 1.657 40.117 38.487 -0.044 0.000 1.684 34 N HN -0.095 nan 8.380 nan 0.000 0.542 35 S N -0.011 115.408 115.700 -0.469 0.000 3.031 35 S HA 0.045 4.510 4.470 -0.009 0.000 0.253 35 S C 1.228 175.655 174.600 -0.288 0.000 0.996 35 S CA 0.347 57.996 58.200 -0.917 0.000 1.098 35 S CB -0.205 61.998 63.200 -1.662 0.000 1.042 35 S HN 0.614 nan 8.310 nan 0.000 0.593 36 T N -0.689 113.812 114.554 -0.089 0.000 2.985 36 T HA 0.067 4.412 4.350 -0.009 0.000 0.266 36 T C 0.740 175.503 174.700 0.104 0.000 1.076 36 T CA 0.344 62.455 62.100 0.018 0.000 1.135 36 T CB -0.577 68.298 68.868 0.012 0.000 0.890 36 T HN 0.455 nan 8.240 nan 0.000 0.480 37 N N 1.321 120.120 118.700 0.165 0.000 2.430 37 N HA 0.096 4.830 4.740 -0.009 0.000 0.265 37 N C 0.793 176.492 175.510 0.315 0.000 1.100 37 N CA -0.126 53.047 53.050 0.205 0.000 0.961 37 N CB 1.284 39.890 38.487 0.199 0.000 1.075 37 N HN 0.291 nan 8.380 nan 0.000 0.478 38 K N 2.792 123.317 120.400 0.209 0.000 2.211 38 K HA -0.105 4.210 4.320 -0.009 0.000 0.203 38 K C 0.481 177.097 176.600 0.028 0.000 1.050 38 K CA 1.226 57.620 56.287 0.180 0.000 0.945 38 K CB 0.322 32.872 32.500 0.083 0.000 0.732 38 K HN 0.538 nan 8.250 nan 0.000 0.451 39 D N -1.143 119.237 120.400 -0.033 0.000 2.259 39 D HA -0.009 4.626 4.640 -0.009 0.000 0.216 39 D C -0.338 175.683 176.300 -0.465 0.000 0.961 39 D CA 0.744 54.555 54.000 -0.316 0.000 0.878 39 D CB 0.250 40.829 40.800 -0.369 0.000 1.009 39 D HN 0.092 nan 8.370 nan 0.000 0.490 40 W N 0.055 121.357 121.300 0.004 0.000 2.532 40 W HA 0.327 4.987 4.660 -0.001 0.000 0.321 40 W C -0.675 176.128 176.519 0.473 0.000 1.037 40 W CA -0.984 56.395 57.345 0.056 0.000 1.220 40 W CB 1.010 30.372 29.460 -0.163 0.000 1.361 40 W HN -0.217 nan 8.180 nan 0.000 0.468 41 W N 3.671 125.209 121.300 0.396 0.000 2.475 41 W HA 0.402 5.059 4.660 -0.005 0.000 0.317 41 W C 0.028 176.725 176.519 0.297 0.000 1.046 41 W CA -2.271 55.258 57.345 0.306 0.000 1.215 41 W CB 1.253 30.787 29.460 0.124 0.000 1.335 41 W HN 0.124 nan 8.180 nan 0.000 0.471 42 K N 3.108 123.657 120.400 0.249 0.000 2.322 42 K HA 0.427 4.742 4.320 -0.009 0.000 0.283 42 K C -0.257 176.240 176.600 -0.172 0.000 1.042 42 K CA -0.043 55.977 56.287 -0.445 0.000 0.958 42 K CB 0.534 32.613 32.500 -0.702 0.000 0.984 42 K HN 0.348 nan 8.250 nan 0.000 0.473 43 V N 0.364 120.185 119.914 -0.155 0.000 3.156 43 V HA 0.628 4.743 4.120 -0.009 0.000 0.310 43 V C -1.289 174.765 176.094 -0.067 0.000 1.234 43 V CA -0.951 61.318 62.300 -0.051 0.000 1.065 43 V CB 1.723 33.574 31.823 0.046 0.000 1.088 43 V HN 0.918 nan 8.190 nan 0.000 0.451 44 E N 0.709 120.891 120.200 -0.031 0.000 2.294 44 E HA 0.650 4.995 4.350 -0.009 0.000 0.272 44 E C -1.816 174.780 176.600 -0.007 0.000 0.896 44 E CA -0.717 55.664 56.400 -0.031 0.000 0.802 44 E CB 2.233 31.908 29.700 -0.043 0.000 1.267 44 E HN 0.875 nan 8.360 nan 0.000 0.406 45 V N 3.082 122.997 119.914 0.002 0.000 2.495 45 V HA 0.476 4.591 4.120 -0.009 0.000 0.298 45 V C 0.655 176.753 176.094 0.007 0.000 1.031 45 V CA -0.834 61.473 62.300 0.012 0.000 0.871 45 V CB 1.054 32.892 31.823 0.026 0.000 0.988 45 V HN 0.980 nan 8.190 nan 0.000 0.432 46 N N 3.034 121.738 118.700 0.006 0.000 1.194 46 N HA -0.284 4.451 4.740 -0.009 0.000 0.131 46 N C 0.477 175.987 175.510 -0.001 0.000 0.688 46 N CA 1.931 54.984 53.050 0.004 0.000 0.927 46 N CB -0.730 37.762 38.487 0.009 0.000 1.224 46 N HN 0.892 nan 8.380 nan 0.000 0.529 47 D N 2.067 122.467 120.400 0.001 0.000 2.342 47 D HA 0.099 4.734 4.640 -0.009 0.000 0.221 47 D C 0.133 176.430 176.300 -0.005 0.000 1.101 47 D CA 0.300 54.298 54.000 -0.002 0.000 0.837 47 D CB 0.350 41.150 40.800 0.000 0.000 0.938 47 D HN 0.188 nan 8.370 nan 0.000 0.508 48 R N 1.116 121.613 120.500 -0.005 0.000 2.393 48 R HA 0.394 4.729 4.340 -0.009 0.000 0.310 48 R C -0.061 176.224 176.300 -0.026 0.000 0.968 48 R CA -0.338 55.757 56.100 -0.008 0.000 0.867 48 R CB 1.730 32.033 30.300 0.005 0.000 1.124 48 R HN 0.039 nan 8.270 nan 0.000 0.450 49 Q N 1.024 120.797 119.800 -0.045 0.000 2.321 49 Q HA 0.637 4.972 4.340 -0.009 0.000 0.270 49 Q C -0.352 175.571 176.000 -0.128 0.000 1.032 49 Q CA -0.809 54.941 55.803 -0.089 0.000 0.784 49 Q CB 2.781 31.460 28.738 -0.098 0.000 1.264 49 Q HN 0.870 nan 8.270 nan 0.000 0.448 50 G N 1.332 110.014 108.800 -0.197 0.000 2.570 50 G HA2 0.621 4.576 3.960 -0.009 0.000 0.310 50 G HA3 0.621 4.576 3.960 -0.009 0.000 0.310 50 G C -1.837 172.833 174.900 -0.383 0.000 1.266 50 G CA -0.595 44.361 45.100 -0.239 0.000 0.825 50 G HN 0.346 nan 8.290 nan 0.000 0.483 51 F N -0.272 119.700 119.950 0.035 0.000 2.523 51 F HA 0.781 5.303 4.527 -0.009 0.000 0.329 51 F C 0.478 176.352 175.800 0.123 0.000 1.061 51 F CA -0.749 57.310 58.000 0.098 0.000 0.967 51 F CB 2.450 41.485 39.000 0.057 0.000 1.218 51 F HN 0.464 nan 8.300 nan 0.000 0.480 52 V N -1.086 119.053 119.914 0.375 0.000 3.087 52 V HA 0.640 4.755 4.120 -0.009 0.000 0.306 52 V C -3.152 172.902 176.094 -0.066 0.000 1.187 52 V CA -3.009 59.294 62.300 0.005 0.000 0.999 52 V CB 1.942 33.696 31.823 -0.115 0.000 1.049 52 V HN 0.421 nan 8.190 nan 0.000 0.431 53 P HA 0.291 nan 4.420 nan 0.000 0.268 53 P C 0.681 177.712 177.300 -0.448 0.000 1.204 53 P CA 0.656 63.293 63.100 -0.771 0.000 0.768 53 P CB 1.182 32.338 31.700 -0.907 0.000 0.842 54 A N 4.425 126.880 122.820 -0.609 0.000 2.015 54 A HA -0.074 4.241 4.320 -0.009 0.000 0.219 54 A C 2.053 179.241 177.584 -0.659 0.000 1.163 54 A CA 1.645 53.077 52.037 -1.008 0.000 0.646 54 A CB -1.392 16.489 19.000 -1.866 0.000 0.806 54 A HN 0.534 nan 8.150 nan 0.000 0.448 55 A N -1.810 120.783 122.820 -0.379 0.000 2.131 55 A HA -0.068 4.247 4.320 -0.009 0.000 0.220 55 A C 1.709 179.289 177.584 -0.006 0.000 1.158 55 A CA 1.379 53.309 52.037 -0.178 0.000 0.665 55 A CB -0.610 18.306 19.000 -0.139 0.000 0.795 55 A HN 0.588 nan 8.150 nan 0.000 0.460 56 Y N -1.290 118.913 120.300 -0.162 0.000 2.449 56 Y HA 0.269 4.815 4.550 -0.006 0.000 0.254 56 Y C 0.817 176.715 175.900 -0.003 0.000 1.140 56 Y CA -0.161 57.975 58.100 0.060 0.000 1.272 56 Y CB 0.265 38.753 38.460 0.047 0.000 1.114 56 Y HN 0.201 nan 8.280 nan 0.000 0.525 57 V N -2.425 117.500 119.914 0.019 0.000 3.074 57 V HA 0.605 4.720 4.120 -0.009 0.000 0.314 57 V C -0.706 175.371 176.094 -0.028 0.000 1.117 57 V CA -1.488 60.823 62.300 0.017 0.000 1.014 57 V CB 2.644 34.520 31.823 0.089 0.000 1.057 57 V HN -0.107 nan 8.190 nan 0.000 0.438 58 K N 1.504 121.930 120.400 0.044 0.000 2.376 58 K HA 0.468 4.783 4.320 -0.009 0.000 0.257 58 K C -0.677 176.010 176.600 0.145 0.000 0.939 58 K CA -0.792 55.533 56.287 0.063 0.000 0.809 58 K CB 1.913 34.421 32.500 0.012 0.000 1.121 58 K HN 0.848 nan 8.250 nan 0.000 0.425 59 K N 3.169 123.699 120.400 0.218 0.000 2.448 59 K HA 0.061 4.376 4.320 -0.009 0.000 0.278 59 K C 0.244 176.900 176.600 0.092 0.000 1.009 59 K CA 0.161 56.556 56.287 0.179 0.000 0.995 59 K CB 0.454 33.059 32.500 0.175 0.000 0.917 59 K HN 0.516 nan 8.250 nan 0.000 0.481 60 L N 4.232 125.493 121.223 0.063 0.000 2.888 60 L HA 0.211 4.546 4.340 -0.009 0.000 0.237 60 L C 0.082 176.968 176.870 0.028 0.000 1.288 60 L CA 0.032 54.895 54.840 0.038 0.000 1.110 60 L CB -0.444 41.631 42.059 0.028 0.000 1.441 60 L HN 0.753 nan 8.230 nan 0.000 0.474 75 P HA 0.256 nan 4.420 nan 0.000 0.299 75 P C -2.555 174.645 177.300 -0.166 0.000 1.423 75 P CA 0.497 63.404 63.100 -0.322 0.000 0.867 75 P CB -1.321 30.176 31.700 -0.339 0.000 1.610 76 P HA 0.258 nan 4.420 nan 0.000 0.310 76 P C -1.555 175.801 177.300 0.093 0.000 1.363 76 P CA -0.697 62.420 63.100 0.028 0.000 1.157 76 P CB 1.705 33.397 31.700 -0.014 0.000 1.681 77 V N 2.276 122.268 119.914 0.130 0.000 2.370 77 V HA 0.199 4.314 4.120 -0.009 0.000 0.257 77 V C -1.943 174.158 176.094 0.012 0.000 1.064 77 V CA -1.274 61.083 62.300 0.095 0.000 0.975 77 V CB -0.509 31.511 31.823 0.327 0.000 1.067 77 V HN 0.550 nan 8.190 nan 0.000 0.485 78 P HA -0.053 nan 4.420 nan 0.000 0.270 78 P C -2.313 175.058 177.300 0.119 0.000 1.181 78 P CA -0.302 62.636 63.100 -0.270 0.000 0.767 78 P CB -0.269 30.907 31.700 -0.875 0.000 0.799 79 P HA 0.006 nan 4.420 nan 0.000 0.272 79 P C -1.887 175.870 177.300 0.762 0.000 1.243 79 P CA 0.744 64.082 63.100 0.396 0.000 0.803 79 P CB 0.408 32.234 31.700 0.210 0.000 0.974 80 Y N 0.000 120.375 120.300 0.125 0.000 2.660 80 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 80 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 80 Y CB 0.000 38.545 38.460 0.143 0.000 1.050 80 Y HN 0.000 nan 8.280 nan 0.000 0.758