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 1dyn_1_A DATA FIRST_RESID 10 DATA SEQUENCE ILVIRKGWLT INNIGIMKGG SKEYWFVLTA ENLSWYKDDE EKEKKYMLSV DATA SEQUENCE DNLKLRDVEK GFMSSKHIFA LFNTEQRNVY KDYRQLELAC ETQEEVDSWK DATA SEQUENCE ASFLRAGVYP ERV 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.112 176.117 -0.008 0.000 1.063 10 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 10 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 11 L N 3.725 124.941 121.223 -0.012 0.000 2.453 11 L HA 0.427 4.765 4.340 -0.002 0.000 0.272 11 L C -0.050 176.807 176.870 -0.022 0.000 1.182 11 L CA 0.105 54.935 54.840 -0.018 0.000 0.858 11 L CB 1.182 43.229 42.059 -0.021 0.000 1.120 11 L HN 0.137 nan 8.230 nan 0.000 0.474 12 V N 7.445 127.344 119.914 -0.025 0.000 2.488 12 V HA 0.075 4.193 4.120 -0.002 0.000 0.277 12 V C 1.299 177.356 176.094 -0.062 0.000 1.046 12 V CA 0.166 62.445 62.300 -0.034 0.000 0.986 12 V CB 1.061 32.867 31.823 -0.027 0.000 0.989 12 V HN 0.793 nan 8.190 nan 0.000 0.475 13 I N 3.836 124.357 120.570 -0.080 0.000 2.480 13 I HA 0.144 4.313 4.170 -0.002 0.000 0.251 13 I C 1.155 177.154 176.117 -0.197 0.000 1.124 13 I CA 0.773 61.998 61.300 -0.127 0.000 1.444 13 I CB 0.113 38.035 38.000 -0.130 0.000 1.098 13 I HN 0.586 nan 8.210 nan 0.000 0.428 14 R N 0.572 120.948 120.500 -0.207 0.000 2.739 14 R HA 0.320 4.659 4.340 -0.002 0.000 0.266 14 R C -1.792 174.363 176.300 -0.241 0.000 1.044 14 R CA -0.654 55.260 56.100 -0.310 0.000 0.885 14 R CB 1.570 31.497 30.300 -0.621 0.000 1.260 14 R HN -0.139 nan 8.270 nan 0.000 0.477 15 K N 1.221 121.449 120.400 -0.287 0.000 2.443 15 K HA 0.672 4.991 4.320 -0.002 0.000 0.252 15 K C -1.037 175.217 176.600 -0.577 0.000 0.933 15 K CA -0.853 55.151 56.287 -0.471 0.000 0.792 15 K CB 2.400 34.691 32.500 -0.350 0.000 1.185 15 K HN 0.798 nan 8.250 nan 0.000 0.425 16 G N 1.703 110.065 108.800 -0.729 0.000 2.489 16 G HA2 0.323 4.281 3.960 -0.002 0.000 0.291 16 G HA3 0.323 4.281 3.960 -0.002 0.000 0.291 16 G C -2.076 172.790 174.900 -0.057 0.000 1.487 16 G CA -0.995 43.961 45.100 -0.241 0.000 0.795 16 G HN 0.400 nan 8.290 nan 0.000 0.513 17 W N -0.068 121.441 121.300 0.349 0.000 2.251 17 W HA 0.720 5.379 4.660 -0.001 0.000 0.329 17 W C 0.415 177.037 176.519 0.171 0.000 1.234 17 W CA -0.283 57.300 57.345 0.396 0.000 1.228 17 W CB 1.112 30.802 29.460 0.382 0.000 1.135 17 W HN 0.283 nan 8.180 nan 0.000 0.576 18 L N 1.507 122.932 121.223 0.338 0.000 2.469 18 L HA 0.467 4.806 4.340 -0.002 0.000 0.256 18 L C -0.323 176.588 176.870 0.068 0.000 1.006 18 L CA -0.975 53.794 54.840 -0.118 0.000 0.832 18 L CB 2.508 43.996 42.059 -0.951 0.000 1.421 18 L HN 0.168 nan 8.230 nan 0.000 0.410 19 T N 2.465 116.983 114.554 -0.061 0.000 2.767 19 T HA 0.518 4.866 4.350 -0.002 0.000 0.288 19 T C -0.047 174.589 174.700 -0.106 0.000 0.963 19 T CA -0.235 61.856 62.100 -0.014 0.000 1.019 19 T CB 0.753 69.582 68.868 -0.065 0.000 0.923 19 T HN 0.223 nan 8.240 nan 0.000 0.468 20 I N 3.915 124.498 120.570 0.022 0.000 2.337 20 I HA 0.161 4.330 4.170 -0.002 0.000 0.291 20 I C 1.665 177.727 176.117 -0.093 0.000 1.046 20 I CA -0.270 60.968 61.300 -0.104 0.000 1.324 20 I CB 0.648 38.596 38.000 -0.087 0.000 1.409 20 I HN 0.733 nan 8.210 nan 0.000 0.494 21 N N 5.318 123.905 118.700 -0.189 0.000 2.354 21 N HA -0.083 4.656 4.740 -0.002 0.000 0.179 21 N C 0.682 176.151 175.510 -0.069 0.000 1.021 21 N CA 0.637 53.551 53.050 -0.225 0.000 0.887 21 N CB 0.289 38.570 38.487 -0.344 0.000 0.974 21 N HN 0.676 nan 8.380 nan 0.000 0.437 22 N N 1.005 119.699 118.700 -0.009 0.000 2.546 22 N HA 0.070 4.808 4.740 -0.002 0.000 0.286 22 N C -0.617 174.993 175.510 0.167 0.000 1.259 22 N CA -0.253 52.872 53.050 0.124 0.000 0.939 22 N CB -0.091 38.476 38.487 0.134 0.000 1.243 22 N HN 0.027 nan 8.380 nan 0.000 0.511 23 I N 0.922 121.580 120.570 0.146 0.000 2.428 23 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 23 I C 1.336 177.586 176.117 0.222 0.000 1.019 23 I CA -0.467 60.953 61.300 0.200 0.000 1.351 23 I CB 0.831 38.949 38.000 0.197 0.000 1.412 23 I HN 0.190 nan 8.210 nan 0.000 0.513 24 G N 5.813 114.760 108.800 0.245 0.000 2.559 24 G HA2 0.145 4.104 3.960 -0.002 0.000 0.235 24 G HA3 0.145 4.104 3.960 -0.002 0.000 0.235 24 G C 1.258 176.232 174.900 0.123 0.000 1.266 24 G CA -0.515 44.679 45.100 0.156 0.000 0.847 24 G HN 0.548 nan 8.290 nan 0.000 0.583 25 I N 1.575 122.199 120.570 0.089 0.000 2.236 25 I HA -0.175 3.994 4.170 -0.002 0.000 0.249 25 I C 2.305 178.465 176.117 0.071 0.000 1.102 25 I CA 1.346 62.690 61.300 0.073 0.000 1.365 25 I CB -0.560 37.467 38.000 0.045 0.000 1.051 25 I HN 0.387 nan 8.210 nan 0.000 0.420 26 M N 0.423 120.063 119.600 0.066 0.000 2.781 26 M HA 0.011 4.490 4.480 -0.002 0.000 0.208 26 M C 0.856 177.207 176.300 0.085 0.000 1.231 26 M CA 0.699 56.036 55.300 0.063 0.000 1.029 26 M CB -1.200 31.427 32.600 0.046 0.000 1.753 26 M HN 0.217 nan 8.290 nan 0.000 0.448 27 K N -0.770 119.693 120.400 0.105 0.000 3.253 27 K HA 0.308 4.627 4.320 -0.002 0.000 0.171 27 K C 0.762 177.441 176.600 0.132 0.000 1.035 27 K CA 0.532 56.898 56.287 0.131 0.000 1.013 27 K CB 0.123 32.727 32.500 0.173 0.000 0.674 27 K HN 0.385 nan 8.250 nan 0.000 0.407 28 G N 0.264 109.123 108.800 0.099 0.000 2.377 28 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.250 28 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.250 28 G C 0.680 175.633 174.900 0.087 0.000 1.039 28 G CA 0.434 45.583 45.100 0.082 0.000 0.625 28 G HN 1.230 nan 8.290 nan 0.000 0.526 29 G N -1.144 107.725 108.800 0.115 0.000 2.451 29 G HA2 0.320 4.279 3.960 -0.002 0.000 0.208 29 G HA3 0.320 4.279 3.960 -0.002 0.000 0.208 29 G C 0.354 175.326 174.900 0.120 0.000 1.248 29 G CA 1.083 46.258 45.100 0.125 0.000 0.989 29 G HN 2.185 nan 8.290 nan 0.000 0.559 30 S N 0.460 116.214 115.700 0.090 0.000 2.509 30 S HA 0.500 4.968 4.470 -0.002 0.000 0.287 30 S C 0.085 174.697 174.600 0.020 0.000 1.248 30 S CA 0.934 59.155 58.200 0.035 0.000 1.089 30 S CB 1.331 64.487 63.200 -0.074 0.000 0.900 30 S HN 0.821 nan 8.310 nan 0.000 0.496 31 K N 1.910 122.334 120.400 0.041 0.000 2.350 31 K HA 0.355 4.674 4.320 -0.002 0.000 0.241 31 K C -0.811 175.716 176.600 -0.121 0.000 0.994 31 K CA -0.717 55.512 56.287 -0.096 0.000 0.839 31 K CB 1.880 34.240 32.500 -0.234 0.000 1.244 31 K HN 0.808 nan 8.250 nan 0.000 0.443 32 E N 1.378 121.486 120.200 -0.153 0.000 2.249 32 E HA 0.243 4.592 4.350 -0.002 0.000 0.280 32 E C -1.522 175.141 176.600 0.104 0.000 1.016 32 E CA -0.399 56.047 56.400 0.076 0.000 0.830 32 E CB 0.702 30.444 29.700 0.070 0.000 1.081 32 E HN 0.326 nan 8.360 nan 0.000 0.395 33 Y N 1.592 122.244 120.300 0.587 0.000 2.576 33 Y HA 0.270 4.818 4.550 -0.002 0.000 0.346 33 Y C -0.860 175.337 175.900 0.496 0.000 1.018 33 Y CA -0.907 57.499 58.100 0.510 0.000 1.050 33 Y CB 1.212 39.778 38.460 0.177 0.000 1.280 33 Y HN 0.560 nan 8.280 nan 0.000 0.474 34 W N 4.480 125.788 121.300 0.014 0.000 2.308 34 W HA 0.440 5.098 4.660 -0.003 0.000 0.311 34 W C -1.929 174.576 176.519 -0.022 0.000 1.088 34 W CA -0.760 56.367 57.345 -0.362 0.000 1.309 34 W CB 0.375 29.379 29.460 -0.759 0.000 1.229 34 W HN 0.416 nan 8.180 nan 0.000 0.427 35 F N 4.209 123.963 119.950 -0.327 0.000 2.397 35 F HA 0.426 4.951 4.527 -0.003 0.000 0.331 35 F C 0.097 175.714 175.800 -0.304 0.000 1.090 35 F CA -0.721 57.183 58.000 -0.160 0.000 1.065 35 F CB 1.386 40.296 39.000 -0.150 0.000 1.184 35 F HN -0.117 nan 8.300 nan 0.000 0.499 36 V N 4.523 124.496 119.914 0.098 0.000 2.482 36 V HA 0.399 4.518 4.120 -0.002 0.000 0.295 36 V C -1.061 175.115 176.094 0.137 0.000 1.026 36 V CA -0.664 61.667 62.300 0.051 0.000 0.856 36 V CB 1.726 33.617 31.823 0.113 0.000 1.001 36 V HN 0.544 nan 8.190 nan 0.000 0.424 37 L N 5.727 127.008 121.223 0.096 0.000 2.329 37 L HA 0.949 5.288 4.340 -0.002 0.000 0.279 37 L C 0.261 177.141 176.870 0.017 0.000 1.014 37 L CA 0.556 55.448 54.840 0.087 0.000 0.814 37 L CB 2.126 44.218 42.059 0.054 0.000 1.257 37 L HN 0.896 nan 8.230 nan 0.000 0.424 38 T N 1.025 115.597 114.554 0.031 0.000 2.831 38 T HA 0.675 5.024 4.350 -0.002 0.000 0.287 38 T C 0.751 175.457 174.700 0.011 0.000 1.070 38 T CA -0.188 61.916 62.100 0.006 0.000 1.010 38 T CB 1.206 70.080 68.868 0.010 0.000 1.264 38 T HN 0.667 nan 8.240 nan 0.000 0.532 39 A N -0.477 122.343 122.820 -0.000 0.000 2.209 39 A HA 0.139 4.458 4.320 -0.002 0.000 0.212 39 A C 1.774 179.363 177.584 0.009 0.000 1.158 39 A CA 1.061 53.098 52.037 0.000 0.000 0.742 39 A CB -0.793 18.203 19.000 -0.006 0.000 0.790 39 A HN 0.881 nan 8.150 nan 0.000 0.472 40 E N -1.230 118.979 120.200 0.013 0.000 2.332 40 E HA 0.107 4.456 4.350 -0.002 0.000 0.202 40 E C -0.334 176.280 176.600 0.023 0.000 0.877 40 E CA 0.098 56.506 56.400 0.013 0.000 0.979 40 E CB 0.268 29.970 29.700 0.002 0.000 0.969 40 E HN 0.634 nan 8.360 nan 0.000 0.495 41 N N -0.060 118.660 118.700 0.033 0.000 2.455 41 N HA 0.463 5.202 4.740 -0.002 0.000 0.278 41 N C -1.913 173.657 175.510 0.100 0.000 1.291 41 N CA -0.673 52.403 53.050 0.043 0.000 0.780 41 N CB 2.351 40.831 38.487 -0.011 0.000 1.520 41 N HN -0.120 nan 8.380 nan 0.000 0.486 42 L N 0.784 122.094 121.223 0.145 0.000 2.372 42 L HA 0.664 5.003 4.340 -0.002 0.000 0.273 42 L C -1.339 175.654 176.870 0.205 0.000 0.989 42 L CA -0.061 54.939 54.840 0.268 0.000 0.841 42 L CB 1.215 43.527 42.059 0.422 0.000 1.225 42 L HN 0.546 nan 8.230 nan 0.000 0.414 43 S N 3.568 119.338 115.700 0.116 0.000 2.578 43 S HA 0.787 5.256 4.470 -0.002 0.000 0.301 43 S C -1.504 173.011 174.600 -0.142 0.000 1.091 43 S CA -0.427 57.680 58.200 -0.155 0.000 1.032 43 S CB 1.121 64.204 63.200 -0.195 0.000 1.064 43 S HN 0.626 nan 8.310 nan 0.000 0.508 44 W N 0.562 121.466 121.300 -0.661 0.000 2.883 44 W HA 0.801 5.460 4.660 -0.002 0.000 0.335 44 W C -1.978 174.172 176.519 -0.615 0.000 1.083 44 W CA -1.025 55.813 57.345 -0.845 0.000 1.233 44 W CB 0.213 28.763 29.460 -1.518 0.000 1.412 44 W HN 0.488 nan 8.180 nan 0.000 0.490 45 Y N 1.801 122.133 120.300 0.053 0.000 2.621 45 Y HA 0.349 4.897 4.550 -0.002 0.000 0.334 45 Y C 1.708 177.797 175.900 0.315 0.000 1.074 45 Y CA -1.660 56.524 58.100 0.139 0.000 1.149 45 Y CB 1.899 40.451 38.460 0.154 0.000 1.302 45 Y HN 0.627 nan 8.280 nan 0.000 0.501 46 K N -0.049 120.612 120.400 0.435 0.000 2.148 46 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 46 K C -0.807 176.028 176.600 0.392 0.000 1.050 46 K CA 1.845 58.378 56.287 0.411 0.000 0.942 46 K CB 0.025 32.693 32.500 0.281 0.000 0.724 46 K HN 0.918 nan 8.250 nan 0.000 0.446 47 D N -2.064 118.494 120.400 0.263 0.000 2.692 47 D HA -0.044 4.594 4.640 -0.002 0.000 0.303 47 D C -0.225 175.818 176.300 -0.429 0.000 1.278 47 D CA -0.525 53.541 54.000 0.110 0.000 0.852 47 D CB 0.136 41.084 40.800 0.247 0.000 1.375 47 D HN -0.024 nan 8.370 nan 0.000 0.453 48 D N -0.761 119.094 120.400 -0.908 0.000 2.392 48 D HA -0.122 4.516 4.640 -0.002 0.000 0.228 48 D C 0.656 176.504 176.300 -0.754 0.000 1.003 48 D CA 0.570 53.588 54.000 -1.637 0.000 0.917 48 D CB -0.089 39.581 40.800 -1.883 0.000 0.890 48 D HN 0.605 nan 8.370 nan 0.000 0.532 49 E N 0.408 120.370 120.200 -0.397 0.000 2.371 49 E HA -0.044 4.305 4.350 -0.002 0.000 0.194 49 E C -0.145 176.327 176.600 -0.212 0.000 1.012 49 E CA 0.033 56.296 56.400 -0.229 0.000 0.860 49 E CB -0.009 29.622 29.700 -0.116 0.000 0.811 49 E HN 0.324 nan 8.360 nan 0.000 0.502 50 E N -0.142 119.898 120.200 -0.266 0.000 2.389 50 E HA -0.271 4.078 4.350 -0.002 0.000 0.243 50 E C 0.438 177.044 176.600 0.009 0.000 1.154 50 E CA 0.322 56.532 56.400 -0.318 0.000 0.723 50 E CB -0.860 28.431 29.700 -0.682 0.000 1.261 50 E HN 0.198 nan 8.360 nan 0.000 0.390 51 K N 0.262 120.706 120.400 0.074 0.000 2.314 51 K HA 0.040 4.359 4.320 -0.002 0.000 0.198 51 K C 0.112 176.790 176.600 0.130 0.000 1.045 51 K CA 0.732 57.069 56.287 0.083 0.000 0.988 51 K CB 0.311 32.839 32.500 0.046 0.000 0.783 51 K HN 0.198 nan 8.250 nan 0.000 0.484 52 E N 1.441 121.759 120.200 0.198 0.000 2.316 52 E HA 0.144 4.492 4.350 -0.002 0.000 0.254 52 E C -1.385 175.278 176.600 0.105 0.000 0.902 52 E CA -0.409 56.074 56.400 0.137 0.000 0.801 52 E CB 1.952 31.721 29.700 0.115 0.000 1.270 52 E HN -0.073 nan 8.360 nan 0.000 0.414 53 K N 3.532 123.868 120.400 -0.106 0.000 2.262 53 K HA 0.169 4.487 4.320 -0.002 0.000 0.282 53 K C 0.691 177.025 176.600 -0.445 0.000 1.066 53 K CA -0.531 55.419 56.287 -0.562 0.000 0.901 53 K CB 0.537 32.615 32.500 -0.703 0.000 1.089 53 K HN 0.170 nan 8.250 nan 0.000 0.476 54 K N 2.476 122.571 120.400 -0.508 0.000 2.103 54 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 54 K C 0.000 176.241 176.600 -0.598 0.000 1.052 54 K CA 1.164 57.195 56.287 -0.427 0.000 0.945 54 K CB -0.197 32.109 32.500 -0.323 0.000 0.722 54 K HN 0.598 nan 8.250 nan 0.000 0.443 55 Y N -1.527 117.956 120.300 -1.361 0.000 2.702 55 Y HA 0.357 4.907 4.550 -0.001 0.000 0.336 55 Y C -1.685 173.474 175.900 -1.235 0.000 1.203 55 Y CA -1.169 56.144 58.100 -1.313 0.000 1.072 55 Y CB 1.385 38.862 38.460 -1.638 0.000 1.327 55 Y HN -0.138 nan 8.280 nan 0.000 0.456 56 M N 5.831 124.646 119.600 -1.309 0.000 2.124 56 M HA 0.480 4.959 4.480 -0.002 0.000 0.280 56 M C -2.400 173.526 176.300 -0.623 0.000 0.954 56 M CA -0.959 53.888 55.300 -0.755 0.000 0.958 56 M CB 0.961 33.232 32.600 -0.548 0.000 1.611 56 M HN 0.588 nan 8.290 nan 0.000 0.449 57 L N 3.973 125.109 121.223 -0.146 0.000 2.282 57 L HA 0.558 4.896 4.340 -0.002 0.000 0.288 57 L C -0.262 176.654 176.870 0.077 0.000 1.033 57 L CA 0.319 55.235 54.840 0.126 0.000 0.807 57 L CB 1.901 44.166 42.059 0.344 0.000 1.209 57 L HN 0.741 nan 8.230 nan 0.000 0.423 58 S N 3.091 118.827 115.700 0.060 0.000 2.562 58 S HA 0.131 4.600 4.470 -0.002 0.000 0.281 58 S C 1.128 175.765 174.600 0.062 0.000 1.333 58 S CA -0.429 57.796 58.200 0.042 0.000 1.052 58 S CB 0.909 64.128 63.200 0.031 0.000 0.884 58 S HN 0.581 nan 8.310 nan 0.000 0.506 59 V N 3.459 123.403 119.914 0.050 0.000 3.305 59 V HA -0.008 4.111 4.120 -0.002 0.000 0.269 59 V C 0.354 176.453 176.094 0.008 0.000 1.157 59 V CA 0.785 63.110 62.300 0.043 0.000 1.157 59 V CB -0.830 31.019 31.823 0.042 0.000 0.772 59 V HN 0.758 nan 8.190 nan 0.000 0.498 60 D N 1.023 121.433 120.400 0.016 0.000 2.450 60 D HA 0.062 4.701 4.640 -0.002 0.000 0.247 60 D C 0.866 177.169 176.300 0.005 0.000 1.162 60 D CA 0.510 54.517 54.000 0.011 0.000 0.879 60 D CB 0.013 40.826 40.800 0.021 0.000 1.163 60 D HN 0.406 nan 8.370 nan 0.000 0.472 61 N N -0.384 118.314 118.700 -0.004 0.000 2.815 61 N HA -0.222 4.516 4.740 -0.002 0.000 0.247 61 N C -0.379 175.088 175.510 -0.072 0.000 1.030 61 N CA 0.282 53.326 53.050 -0.011 0.000 0.881 61 N CB -0.912 37.587 38.487 0.021 0.000 1.134 61 N HN 0.409 nan 8.380 nan 0.000 0.582 62 L N 0.151 121.312 121.223 -0.103 0.000 2.397 62 L HA 0.341 4.680 4.340 -0.002 0.000 0.271 62 L C 0.608 177.282 176.870 -0.326 0.000 1.148 62 L CA 0.359 55.073 54.840 -0.210 0.000 0.825 62 L CB 1.057 43.029 42.059 -0.144 0.000 1.117 62 L HN 0.100 nan 8.230 nan 0.000 0.456 63 K N 2.064 122.085 120.400 -0.631 0.000 2.439 63 K HA 0.717 5.036 4.320 -0.002 0.000 0.260 63 K C -1.654 174.552 176.600 -0.656 0.000 1.032 63 K CA -0.624 55.281 56.287 -0.636 0.000 0.882 63 K CB 2.153 34.177 32.500 -0.794 0.000 1.420 63 K HN 0.419 nan 8.250 nan 0.000 0.455 64 L N 1.630 122.698 121.223 -0.258 0.000 2.408 64 L HA 0.674 5.012 4.340 -0.002 0.000 0.268 64 L C -1.485 175.528 176.870 0.238 0.000 0.986 64 L CA -0.518 54.309 54.840 -0.022 0.000 0.820 64 L CB 1.447 43.467 42.059 -0.065 0.000 1.303 64 L HN 0.766 nan 8.230 nan 0.000 0.411 65 R N 1.645 122.345 120.500 0.332 0.000 2.795 65 R HA 0.561 4.900 4.340 -0.002 0.000 0.275 65 R C -1.568 174.852 176.300 0.199 0.000 0.981 65 R CA -0.941 55.322 56.100 0.273 0.000 0.917 65 R CB 1.647 32.102 30.300 0.258 0.000 1.202 65 R HN 0.361 nan 8.270 nan 0.000 0.469 66 D N 1.847 122.334 120.400 0.145 0.000 2.277 66 D HA 0.155 4.794 4.640 -0.002 0.000 0.249 66 D C -0.371 175.988 176.300 0.099 0.000 1.134 66 D CA -0.227 53.853 54.000 0.134 0.000 0.863 66 D CB 1.936 42.796 40.800 0.100 0.000 1.143 66 D HN 0.214 nan 8.370 nan 0.000 0.458 67 V N 3.668 123.642 119.914 0.099 0.000 2.408 67 V HA -0.020 4.099 4.120 -0.002 0.000 0.267 67 V C 0.937 177.063 176.094 0.054 0.000 1.047 67 V CA -0.583 61.754 62.300 0.060 0.000 0.937 67 V CB 0.483 32.332 31.823 0.042 0.000 0.999 67 V HN 0.511 nan 8.190 nan 0.000 0.472 68 E N 5.404 125.629 120.200 0.041 0.000 3.222 68 E HA -0.213 4.136 4.350 -0.002 0.000 0.256 68 E C 0.725 177.348 176.600 0.037 0.000 1.064 68 E CA 0.211 56.631 56.400 0.034 0.000 1.023 68 E CB -0.613 29.101 29.700 0.023 0.000 1.032 68 E HN 0.670 nan 8.360 nan 0.000 0.430 69 K N 0.203 120.622 120.400 0.033 0.000 9.127 69 K HA -0.331 3.987 4.320 -0.002 0.000 0.501 69 K C 1.031 177.652 176.600 0.035 0.000 0.371 69 K CA 2.444 58.740 56.287 0.014 0.000 1.951 69 K CB -2.041 30.465 32.500 0.009 0.000 0.721 69 K HN 1.008 nan 8.250 nan 0.000 1.023 70 G N -1.356 107.496 108.800 0.087 0.000 2.578 70 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.232 70 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.232 70 G C -0.110 174.974 174.900 0.308 0.000 1.176 70 G CA -0.141 45.086 45.100 0.211 0.000 0.968 70 G HN 0.302 nan 8.290 nan 0.000 0.583 71 F N 0.778 120.710 119.950 -0.030 0.000 2.472 71 F HA 0.553 5.079 4.527 -0.002 0.000 0.312 71 F C 1.648 177.429 175.800 -0.031 0.000 1.256 71 F CA -0.221 57.764 58.000 -0.025 0.000 1.275 71 F CB 0.381 39.369 39.000 -0.021 0.000 1.228 71 F HN 0.406 nan 8.300 nan 0.000 0.567 72 M N 2.151 121.857 119.600 0.177 0.000 3.586 72 M HA 0.211 4.689 4.480 -0.002 0.000 0.225 72 M C -0.567 175.780 176.300 0.079 0.000 1.428 72 M CA 0.122 55.472 55.300 0.084 0.000 1.613 72 M CB -0.941 31.686 32.600 0.046 0.000 1.063 72 M HN 0.688 nan 8.290 nan 0.000 0.593 73 S N -0.444 115.292 115.700 0.059 0.000 2.971 73 S HA 0.551 5.020 4.470 -0.002 0.000 0.320 73 S C 0.523 175.104 174.600 -0.032 0.000 1.111 73 S CA -0.132 58.079 58.200 0.018 0.000 0.870 73 S CB 1.237 64.443 63.200 0.010 0.000 1.331 73 S HN 0.504 nan 8.310 nan 0.000 0.635 74 S N -0.687 114.991 115.700 -0.037 0.000 2.540 74 S HA 0.311 4.780 4.470 -0.002 0.000 0.218 74 S C 0.194 174.744 174.600 -0.083 0.000 0.977 74 S CA -0.475 57.700 58.200 -0.042 0.000 0.918 74 S CB -0.314 62.899 63.200 0.022 0.000 0.806 74 S HN 0.459 nan 8.310 nan 0.000 0.496 75 K N 2.516 122.853 120.400 -0.104 0.000 2.326 75 K HA 0.256 4.574 4.320 -0.002 0.000 0.275 75 K C -0.952 175.521 176.600 -0.211 0.000 1.018 75 K CA 0.177 56.414 56.287 -0.084 0.000 0.962 75 K CB 0.201 32.621 32.500 -0.132 0.000 0.953 75 K HN 0.400 nan 8.250 nan 0.000 0.475 76 H N 1.537 120.615 119.070 0.012 0.000 2.504 76 H HA 0.409 4.964 4.556 -0.002 0.000 0.322 76 H C -0.023 175.349 175.328 0.074 0.000 1.055 76 H CA -0.355 55.724 56.048 0.050 0.000 1.231 76 H CB 0.637 30.440 29.762 0.069 0.000 1.417 76 H HN 0.336 nan 8.280 nan 0.000 0.472 77 I N 4.185 124.825 120.570 0.117 0.000 2.607 77 I HA 0.455 4.624 4.170 -0.002 0.000 0.305 77 I C -0.621 175.627 176.117 0.219 0.000 0.995 77 I CA -1.065 60.282 61.300 0.079 0.000 1.148 77 I CB 1.300 39.277 38.000 -0.037 0.000 1.323 77 I HN 0.448 nan 8.210 nan 0.000 0.461 78 F N 2.393 122.316 119.950 -0.046 0.000 2.662 78 F HA 0.949 5.475 4.527 -0.002 0.000 0.312 78 F C -1.115 174.637 175.800 -0.079 0.000 1.113 78 F CA -1.015 56.961 58.000 -0.041 0.000 0.951 78 F CB 1.404 40.384 39.000 -0.033 0.000 1.344 78 F HN 0.534 nan 8.300 nan 0.000 0.462 79 A N 1.662 124.495 122.820 0.023 0.000 2.572 79 A HA 0.788 5.106 4.320 -0.002 0.000 0.295 79 A C -2.035 175.552 177.584 0.006 0.000 1.072 79 A CA -0.921 51.054 52.037 -0.103 0.000 0.691 79 A CB 1.620 20.614 19.000 -0.010 0.000 1.291 79 A HN 0.900 nan 8.150 nan 0.000 0.404 80 L N 1.540 122.711 121.223 -0.087 0.000 2.309 80 L HA 0.797 5.136 4.340 -0.002 0.000 0.282 80 L C -0.875 176.051 176.870 0.094 0.000 1.036 80 L CA -0.521 54.258 54.840 -0.103 0.000 0.806 80 L CB 1.236 43.168 42.059 -0.211 0.000 1.220 80 L HN 0.792 nan 8.230 nan 0.000 0.429 81 F N 0.208 120.144 119.950 -0.023 0.000 2.608 81 F HA 0.442 4.968 4.527 -0.001 0.000 0.309 81 F C -0.631 175.188 175.800 0.031 0.000 1.103 81 F CA -1.131 56.880 58.000 0.018 0.000 0.954 81 F CB 1.124 40.136 39.000 0.019 0.000 1.267 81 F HN 0.295 nan 8.300 nan 0.000 0.444 82 N N 2.105 120.906 118.700 0.168 0.000 2.420 82 N HA 0.063 4.802 4.740 -0.002 0.000 0.262 82 N C 1.158 176.781 175.510 0.189 0.000 1.144 82 N CA 0.745 53.850 53.050 0.092 0.000 0.952 82 N CB 1.698 40.254 38.487 0.115 0.000 1.081 82 N HN 0.985 nan 8.380 nan 0.000 0.480 83 T N 0.620 115.235 114.554 0.102 0.000 2.929 83 T HA -0.072 4.276 4.350 -0.002 0.000 0.271 83 T C 0.691 175.481 174.700 0.149 0.000 1.085 83 T CA 1.105 63.318 62.100 0.188 0.000 1.125 83 T CB 0.077 69.009 68.868 0.107 0.000 0.874 83 T HN 0.500 nan 8.240 nan 0.000 0.494 84 E N 1.298 121.562 120.200 0.107 0.000 2.465 84 E HA 0.222 4.571 4.350 -0.002 0.000 0.195 84 E C 0.588 177.235 176.600 0.079 0.000 1.028 84 E CA -0.049 56.400 56.400 0.083 0.000 0.899 84 E CB 0.234 29.972 29.700 0.063 0.000 1.032 84 E HN 0.940 nan 8.360 nan 0.000 0.468 85 Q N -1.762 118.096 119.800 0.097 0.000 2.630 85 Q HA 0.412 4.750 4.340 -0.002 0.000 0.295 85 Q C 0.331 176.384 176.000 0.088 0.000 0.944 85 Q CA -0.845 55.008 55.803 0.082 0.000 0.766 85 Q CB 1.328 30.111 28.738 0.074 0.000 1.471 85 Q HN -0.328 nan 8.270 nan 0.000 0.416 86 R N 0.420 120.957 120.500 0.062 0.000 2.064 86 R HA 0.148 4.487 4.340 -0.002 0.000 0.228 86 R C -0.075 176.264 176.300 0.065 0.000 1.144 86 R CA 1.227 57.356 56.100 0.050 0.000 0.932 86 R CB -0.545 29.769 30.300 0.024 0.000 0.833 86 R HN 0.694 nan 8.270 nan 0.000 0.429 87 N N 0.070 118.806 118.700 0.060 0.000 2.524 87 N HA -0.004 4.734 4.740 -0.002 0.000 0.283 87 N C 0.589 176.177 175.510 0.129 0.000 1.142 87 N CA -0.017 53.077 53.050 0.074 0.000 0.984 87 N CB 2.003 40.506 38.487 0.026 0.000 1.155 87 N HN -0.094 nan 8.380 nan 0.000 0.467 88 V N 1.956 121.980 119.914 0.183 0.000 2.825 88 V HA 0.137 4.255 4.120 -0.002 0.000 0.246 88 V C -0.832 175.453 176.094 0.319 0.000 1.068 88 V CA 1.169 63.611 62.300 0.236 0.000 1.088 88 V CB -0.288 31.688 31.823 0.256 0.000 0.733 88 V HN 0.742 nan 8.190 nan 0.000 0.468 89 Y N -1.430 118.930 120.300 0.100 0.000 2.521 89 Y HA 0.562 5.111 4.550 -0.002 0.000 0.328 89 Y C -0.191 175.767 175.900 0.096 0.000 1.151 89 Y CA -1.446 56.663 58.100 0.014 0.000 1.054 89 Y CB 0.492 38.836 38.460 -0.193 0.000 1.338 89 Y HN 0.171 nan 8.280 nan 0.000 0.453 90 K N 0.631 120.935 120.400 -0.161 0.000 1.867 90 K HA -0.267 4.052 4.320 -0.002 0.000 0.140 90 K C -0.920 175.564 176.600 -0.193 0.000 1.408 90 K CA 2.062 58.231 56.287 -0.196 0.000 0.461 90 K CB -1.092 31.236 32.500 -0.286 0.000 0.594 90 K HN 1.033 nan 8.250 nan 0.000 0.888 91 D N 0.269 120.455 120.400 -0.357 0.000 2.736 91 D HA 0.269 4.908 4.640 -0.002 0.000 0.293 91 D C -0.278 175.702 176.300 -0.534 0.000 1.241 91 D CA -0.176 53.613 54.000 -0.351 0.000 0.965 91 D CB -0.166 40.435 40.800 -0.331 0.000 0.992 91 D HN 0.423 nan 8.370 nan 0.000 0.510 92 Y N 0.631 120.795 120.300 -0.226 0.000 2.430 92 Y HA 0.230 4.779 4.550 -0.002 0.000 0.254 92 Y C 1.760 177.631 175.900 -0.048 0.000 1.088 92 Y CA -0.403 57.594 58.100 -0.172 0.000 1.267 92 Y CB 0.493 38.771 38.460 -0.304 0.000 1.204 92 Y HN -0.017 nan 8.280 nan 0.000 0.515 93 R N 0.051 120.620 120.500 0.116 0.000 1.384 93 R HA -0.277 4.061 4.340 -0.002 0.000 0.053 93 R C 0.184 176.577 176.300 0.154 0.000 0.951 93 R CA 2.124 58.286 56.100 0.103 0.000 1.970 93 R CB -1.342 28.990 30.300 0.053 0.000 0.294 93 R HN 0.532 nan 8.270 nan 0.000 0.723 94 Q N 0.381 120.282 119.800 0.168 0.000 2.435 94 Q HA 0.620 4.959 4.340 -0.002 0.000 0.282 94 Q C -1.248 174.823 176.000 0.119 0.000 1.020 94 Q CA -0.912 54.989 55.803 0.163 0.000 0.820 94 Q CB 1.888 30.703 28.738 0.129 0.000 1.436 94 Q HN 0.223 nan 8.270 nan 0.000 0.395 95 L N 2.318 123.561 121.223 0.035 0.000 2.262 95 L HA 0.428 4.766 4.340 -0.002 0.000 0.288 95 L C -0.758 175.972 176.870 -0.233 0.000 1.035 95 L CA -0.357 54.414 54.840 -0.115 0.000 0.820 95 L CB 1.139 43.065 42.059 -0.221 0.000 1.204 95 L HN 0.822 nan 8.230 nan 0.000 0.424 96 E N 6.090 126.158 120.200 -0.220 0.000 2.194 96 E HA 0.362 4.711 4.350 -0.002 0.000 0.284 96 E C -1.029 175.305 176.600 -0.443 0.000 1.035 96 E CA -0.340 55.893 56.400 -0.279 0.000 0.836 96 E CB 1.654 31.266 29.700 -0.146 0.000 1.070 96 E HN 0.536 nan 8.360 nan 0.000 0.401 97 L N 2.143 122.950 121.223 -0.693 0.000 2.346 97 L HA 0.715 5.054 4.340 -0.002 0.000 0.276 97 L C -0.322 176.159 176.870 -0.647 0.000 1.006 97 L CA -0.796 53.529 54.840 -0.860 0.000 0.817 97 L CB 1.808 43.000 42.059 -1.446 0.000 1.272 97 L HN 0.523 nan 8.230 nan 0.000 0.421 98 A N 1.831 124.423 122.820 -0.380 0.000 2.454 98 A HA 0.858 5.177 4.320 -0.002 0.000 0.302 98 A C -1.272 176.286 177.584 -0.043 0.000 1.079 98 A CA -0.434 51.507 52.037 -0.159 0.000 0.731 98 A CB 1.748 20.641 19.000 -0.179 0.000 1.299 98 A HN 0.728 nan 8.150 nan 0.000 0.413 99 C N 0.478 119.829 119.300 0.085 0.000 2.698 99 C HA 0.502 4.961 4.460 -0.002 0.000 0.309 99 C C 1.248 176.334 174.990 0.161 0.000 1.186 99 C CA -0.466 58.626 59.018 0.123 0.000 1.474 99 C CB 1.833 29.678 27.740 0.175 0.000 2.020 99 C HN 1.008 nan 8.230 nan 0.000 0.474 100 E N 0.854 121.127 120.200 0.122 0.000 2.338 100 E HA -0.069 4.280 4.350 -0.002 0.000 0.197 100 E C 1.036 177.733 176.600 0.162 0.000 1.007 100 E CA 0.920 57.403 56.400 0.138 0.000 0.849 100 E CB 0.133 29.880 29.700 0.078 0.000 0.774 100 E HN 0.916 nan 8.360 nan 0.000 0.506 101 T N -3.243 111.345 114.554 0.057 0.000 2.906 101 T HA 0.317 4.666 4.350 -0.002 0.000 0.295 101 T C 0.661 175.146 174.700 -0.358 0.000 1.061 101 T CA -0.829 61.180 62.100 -0.151 0.000 1.000 101 T CB 2.240 71.070 68.868 -0.063 0.000 1.103 101 T HN -0.288 nan 8.240 nan 0.000 0.486 102 Q N 0.999 120.412 119.800 -0.645 0.000 2.123 102 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 102 Q C 2.031 177.934 176.000 -0.161 0.000 0.966 102 Q CA 2.351 57.881 55.803 -0.455 0.000 0.845 102 Q CB -0.333 28.177 28.738 -0.379 0.000 0.907 102 Q HN 0.941 nan 8.270 nan 0.000 0.439 103 E N -0.555 119.573 120.200 -0.119 0.000 2.204 103 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 103 E C 1.787 178.377 176.600 -0.016 0.000 0.989 103 E CA 1.146 57.513 56.400 -0.056 0.000 0.824 103 E CB -0.290 29.384 29.700 -0.044 0.000 0.756 103 E HN 0.518 nan 8.360 nan 0.000 0.477 104 E N 0.838 121.045 120.200 0.011 0.000 2.072 104 E HA -0.146 4.202 4.350 -0.002 0.000 0.191 104 E C 2.116 178.820 176.600 0.173 0.000 0.985 104 E CA 1.232 57.697 56.400 0.109 0.000 0.801 104 E CB 0.183 29.963 29.700 0.132 0.000 0.750 104 E HN 0.182 nan 8.360 nan 0.000 0.452 105 V N 1.610 121.579 119.914 0.091 0.000 2.358 105 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 105 V C 1.667 177.703 176.094 -0.097 0.000 1.047 105 V CA 2.005 64.310 62.300 0.007 0.000 1.035 105 V CB -0.417 31.423 31.823 0.028 0.000 0.658 105 V HN 0.254 nan 8.190 nan 0.000 0.452 106 D N 0.339 120.706 120.400 -0.055 0.000 2.178 106 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 106 D C 2.415 178.687 176.300 -0.047 0.000 0.980 106 D CA 1.669 55.633 54.000 -0.059 0.000 0.842 106 D CB -0.203 40.570 40.800 -0.046 0.000 0.948 106 D HN 0.598 nan 8.370 nan 0.000 0.472 107 S N -0.894 114.785 115.700 -0.035 0.000 2.387 107 S HA -0.138 4.331 4.470 -0.002 0.000 0.226 107 S C 2.023 176.538 174.600 -0.142 0.000 1.026 107 S CA 0.310 58.450 58.200 -0.100 0.000 0.972 107 S CB -0.924 62.196 63.200 -0.133 0.000 0.814 107 S HN 0.358 nan 8.310 nan 0.000 0.477 108 W N 2.376 123.594 121.300 -0.136 0.000 2.402 108 W HA 0.170 4.829 4.660 -0.001 0.000 0.286 108 W C 2.522 178.981 176.519 -0.099 0.000 1.221 108 W CA 0.610 57.860 57.345 -0.158 0.000 1.257 108 W CB -0.029 29.401 29.460 -0.049 0.000 1.120 108 W HN 0.238 nan 8.180 nan 0.000 0.551 109 K N -0.291 120.158 120.400 0.081 0.000 2.147 109 K HA -0.123 4.195 4.320 -0.002 0.000 0.205 109 K C 2.148 178.803 176.600 0.092 0.000 1.049 109 K CA 1.312 57.645 56.287 0.078 0.000 0.936 109 K CB -0.399 32.055 32.500 -0.076 0.000 0.722 109 K HN 0.105 nan 8.250 nan 0.000 0.446 110 A N 0.667 123.488 122.820 0.003 0.000 2.014 110 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 110 A C 2.073 179.622 177.584 -0.059 0.000 1.163 110 A CA 1.402 53.425 52.037 -0.023 0.000 0.652 110 A CB -0.184 18.780 19.000 -0.059 0.000 0.808 110 A HN 0.134 nan 8.150 nan 0.000 0.449 111 S N -0.689 114.925 115.700 -0.143 0.000 2.377 111 S HA -0.015 4.454 4.470 -0.002 0.000 0.223 111 S C 1.534 176.030 174.600 -0.175 0.000 1.030 111 S CA 1.016 59.065 58.200 -0.252 0.000 0.970 111 S CB -0.483 62.402 63.200 -0.525 0.000 0.830 111 S HN 0.520 nan 8.310 nan 0.000 0.473 112 F N 2.062 122.032 119.950 0.034 0.000 2.171 112 F HA 0.007 4.533 4.527 -0.001 0.000 0.300 112 F C 2.018 177.777 175.800 -0.068 0.000 1.090 112 F CA 0.569 58.584 58.000 0.024 0.000 1.293 112 F CB -0.753 38.280 39.000 0.055 0.000 1.013 112 F HN 0.116 nan 8.300 nan 0.000 0.486 113 L N -0.479 120.818 121.223 0.123 0.000 2.043 113 L HA -0.270 4.069 4.340 -0.002 0.000 0.212 113 L C 2.621 179.487 176.870 -0.006 0.000 1.075 113 L CA 1.428 56.297 54.840 0.049 0.000 0.752 113 L CB -0.510 41.622 42.059 0.122 0.000 0.891 113 L HN 0.046 nan 8.230 nan 0.000 0.432 114 R N 0.623 121.121 120.500 -0.004 0.000 2.152 114 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 114 R C 1.849 178.128 176.300 -0.035 0.000 1.117 114 R CA 1.521 57.608 56.100 -0.022 0.000 0.981 114 R CB -0.340 29.927 30.300 -0.055 0.000 0.870 114 R HN 0.318 nan 8.270 nan 0.000 0.451 115 A N -1.417 121.381 122.820 -0.037 0.000 2.275 115 A HA 0.378 4.697 4.320 -0.002 0.000 0.212 115 A C 1.352 178.882 177.584 -0.090 0.000 1.201 115 A CA 0.478 52.500 52.037 -0.026 0.000 0.843 115 A CB -0.188 18.833 19.000 0.035 0.000 0.873 115 A HN 0.510 nan 8.150 nan 0.000 0.492 116 G N -1.591 107.079 108.800 -0.216 0.000 2.157 116 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.239 116 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.239 116 G C 0.091 174.462 174.900 -0.880 0.000 0.982 116 G CA 0.035 44.802 45.100 -0.555 0.000 0.650 116 G HN 0.769 nan 8.290 nan 0.000 0.527 117 V N 2.109 121.753 119.914 -0.449 0.000 2.372 117 V HA 0.514 4.633 4.120 -0.002 0.000 0.261 117 V C 0.245 176.173 176.094 -0.276 0.000 1.055 117 V CA -0.637 61.474 62.300 -0.315 0.000 0.930 117 V CB -0.310 31.463 31.823 -0.084 0.000 1.031 117 V HN 0.257 nan 8.190 nan 0.000 0.479 118 Y N 6.966 127.257 120.300 -0.015 0.000 2.403 118 Y HA 0.532 5.080 4.550 -0.002 0.000 0.323 118 Y C -1.595 174.293 175.900 -0.021 0.000 1.226 118 Y CA -2.940 55.158 58.100 -0.003 0.000 1.235 118 Y CB 0.601 39.062 38.460 0.002 0.000 1.248 118 Y HN 0.371 nan 8.280 nan 0.000 0.489 119 P HA 0.103 nan 4.420 nan 0.000 0.302 119 P C -0.721 176.672 177.300 0.155 0.000 1.301 119 P CA -0.032 63.148 63.100 0.133 0.000 0.745 119 P CB 0.942 32.706 31.700 0.107 0.000 1.331 120 E N -2.682 117.618 120.200 0.167 0.000 8.758 120 E HA -0.184 4.164 4.350 -0.002 0.000 0.496 120 E C -0.136 176.637 176.600 0.288 0.000 1.445 120 E CA 0.134 56.637 56.400 0.172 0.000 2.594 120 E CB -1.232 28.541 29.700 0.122 0.000 1.072 120 E HN 0.694 nan 8.360 nan 0.000 0.319 121 R N -1.652 118.972 120.500 0.206 0.000 3.332 121 R HA -0.210 4.128 4.340 -0.002 0.000 0.263 121 R C 0.520 176.804 176.300 -0.027 0.000 1.053 121 R CA 0.894 57.101 56.100 0.178 0.000 0.705 121 R CB -2.203 28.356 30.300 0.431 0.000 1.166 121 R HN 0.389 nan 8.270 nan 0.000 0.427 122 V N 0.000 119.912 119.914 -0.004 0.000 2.409 122 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 122 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 122 V CB 0.000 31.834 31.823 0.019 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556