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 1y75_1_B DATA FIRST_RESID 1 DATA SEQUENCE NIKQFNNMIQ cTVPAXRSWW DFADYGcYcG SXGSGSPVDD LDRccQVHDN DATA SEQUENCE cYNAGGGVTG cAPKSKTYTY EcSQGTLTcS GENSAcAATV cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLKSRcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.477 175.510 -0.056 0.000 1.280 1 N CA 0.000 52.937 53.050 -0.189 0.000 0.885 1 N CB 0.000 38.374 38.487 -0.188 0.000 1.341 2 I N -0.790 119.773 120.570 -0.012 0.000 2.361 2 I HA -0.148 4.022 4.170 0.000 0.000 0.251 2 I C 1.287 177.362 176.117 -0.069 0.000 1.133 2 I CA 1.647 62.977 61.300 0.050 0.000 1.413 2 I CB -0.103 37.889 38.000 -0.014 0.000 1.073 2 I HN 0.496 nan 8.210 nan 0.000 0.424 3 K N 1.112 121.436 120.400 -0.126 0.000 2.057 3 K HA -0.173 4.147 4.320 0.000 0.000 0.207 3 K C 2.147 178.684 176.600 -0.104 0.000 1.049 3 K CA 1.728 57.926 56.287 -0.147 0.000 0.931 3 K CB -0.343 32.093 32.500 -0.107 0.000 0.714 3 K HN 0.554 nan 8.250 nan 0.000 0.440 4 Q N -1.324 118.410 119.800 -0.111 0.000 2.172 4 Q HA -0.066 4.275 4.340 0.000 0.000 0.200 4 Q C 1.767 177.740 176.000 -0.044 0.000 0.964 4 Q CA 0.887 56.615 55.803 -0.125 0.000 0.855 4 Q CB -0.138 28.348 28.738 -0.421 0.000 0.918 4 Q HN 0.243 nan 8.270 nan 0.000 0.444 5 F N 2.120 122.005 119.950 -0.108 0.000 2.146 5 F HA -0.103 4.425 4.527 0.000 0.000 0.298 5 F C 1.535 177.278 175.800 -0.095 0.000 1.096 5 F CA 1.260 59.216 58.000 -0.073 0.000 1.275 5 F CB -0.404 38.600 39.000 0.007 0.000 1.008 5 F HN 0.040 nan 8.300 nan 0.000 0.480 6 N N 0.256 118.798 118.700 -0.262 0.000 2.094 6 N HA -0.250 4.490 4.740 0.000 0.000 0.191 6 N C 1.420 176.835 175.510 -0.158 0.000 1.023 6 N CA 1.382 54.196 53.050 -0.394 0.000 0.857 6 N CB -0.316 37.797 38.487 -0.623 0.000 1.013 6 N HN 0.373 nan 8.380 nan 0.000 0.426 7 N N 1.018 119.678 118.700 -0.067 0.000 2.216 7 N HA -0.024 4.716 4.740 0.000 0.000 0.183 7 N C 1.825 177.375 175.510 0.067 0.000 1.017 7 N CA 0.636 53.717 53.050 0.053 0.000 0.861 7 N CB -0.148 38.424 38.487 0.142 0.000 0.986 7 N HN 0.294 nan 8.380 nan 0.000 0.428 8 M N 0.911 120.513 119.600 0.003 0.000 2.073 8 M HA -0.176 4.304 4.480 0.000 0.000 0.258 8 M C 2.082 178.367 176.300 -0.025 0.000 1.070 8 M CA 1.497 56.804 55.300 0.013 0.000 1.103 8 M CB -0.466 32.120 32.600 -0.022 0.000 1.321 8 M HN 0.070 nan 8.290 nan 0.000 0.405 9 I N -0.263 120.215 120.570 -0.154 0.000 2.145 9 I HA -0.385 3.785 4.170 0.000 0.000 0.244 9 I C 2.534 178.680 176.117 0.048 0.000 1.075 9 I CA 1.646 62.885 61.300 -0.101 0.000 1.332 9 I CB -0.533 37.379 38.000 -0.146 0.000 1.033 9 I HN 0.449 nan 8.210 nan 0.000 0.410 10 Q N -0.573 119.271 119.800 0.074 0.000 2.224 10 Q HA -0.232 4.108 4.340 0.000 0.000 0.203 10 Q C 2.489 178.541 176.000 0.086 0.000 0.970 10 Q CA 1.530 57.395 55.803 0.102 0.000 0.865 10 Q CB -0.244 28.560 28.738 0.110 0.000 0.922 10 Q HN 0.655 nan 8.270 nan 0.000 0.445 11 c N 0.489 119.140 118.600 0.085 0.000 2.413 11 c HA -0.164 4.406 4.570 0.000 0.000 0.276 11 c C 2.993 177.121 174.090 0.063 0.000 1.236 11 c CA 1.943 58.322 56.329 0.083 0.000 1.735 11 c CB -0.924 41.652 42.510 0.109 0.000 2.031 11 c HN 0.728 nan 8.230 nan 0.000 0.474 12 T N -2.258 112.329 114.554 0.056 0.000 3.035 12 T HA 0.100 4.450 4.350 0.000 0.000 0.259 12 T C 0.587 175.327 174.700 0.066 0.000 1.078 12 T CA 1.106 63.235 62.100 0.048 0.000 1.132 12 T CB -0.144 68.741 68.868 0.027 0.000 0.900 12 T HN 0.274 nan 8.240 nan 0.000 0.480 13 V N 2.645 122.613 119.914 0.089 0.000 2.405 13 V HA 0.326 4.446 4.120 0.000 0.000 0.253 13 V C -2.075 174.075 176.094 0.093 0.000 0.963 13 V CA -1.459 60.907 62.300 0.109 0.000 1.003 13 V CB 1.146 33.085 31.823 0.193 0.000 1.251 13 V HN 0.126 nan 8.190 nan 0.000 0.520 14 P HA -0.093 nan 4.420 nan 0.000 0.218 14 P C 1.097 178.417 177.300 0.033 0.000 1.148 14 P CA 1.452 64.583 63.100 0.053 0.000 0.822 14 P CB 0.341 32.066 31.700 0.041 0.000 0.784 18 S N -0.409 115.294 115.700 0.005 0.000 2.638 18 S HA 0.379 4.849 4.470 0.000 0.000 0.302 18 S C 0.906 175.601 174.600 0.159 0.000 1.096 18 S CA -0.931 57.343 58.200 0.125 0.000 0.953 18 S CB 0.954 64.231 63.200 0.128 0.000 1.107 18 S HN 0.902 nan 8.310 nan 0.000 0.503 19 W N -0.021 121.337 121.300 0.095 0.000 2.364 19 W HA -0.091 4.569 4.660 0.000 0.000 0.281 19 W C 0.822 177.390 176.519 0.082 0.000 1.219 19 W CA 0.554 57.957 57.345 0.097 0.000 1.220 19 W CB -1.352 28.023 29.460 -0.142 0.000 1.127 19 W HN 0.810 nan 8.180 nan 0.000 0.556 20 W N 2.006 122.764 121.300 -0.904 0.000 2.341 20 W HA -0.196 4.464 4.660 0.000 0.000 0.283 20 W C 2.043 178.328 176.519 -0.390 0.000 1.215 20 W CA 1.612 58.404 57.345 -0.922 0.000 1.211 20 W CB -0.558 28.427 29.460 -0.792 0.000 1.131 20 W HN -0.135 nan 8.180 nan 0.000 0.552 21 D N -0.919 119.352 120.400 -0.216 0.000 2.310 21 D HA -0.111 4.530 4.640 0.000 0.000 0.212 21 D C 1.199 177.342 176.300 -0.262 0.000 0.965 21 D CA 1.157 54.945 54.000 -0.352 0.000 0.879 21 D CB -0.298 40.041 40.800 -0.770 0.000 0.921 21 D HN 0.231 nan 8.370 nan 0.000 0.510 22 F N 0.106 120.125 119.950 0.115 0.000 2.704 22 F HA 0.321 4.848 4.527 0.000 0.000 0.304 22 F C 2.156 178.046 175.800 0.150 0.000 1.094 22 F CA -0.397 57.626 58.000 0.037 0.000 1.275 22 F CB -0.208 38.655 39.000 -0.228 0.000 1.073 22 F HN -0.162 nan 8.300 nan 0.000 0.586 23 A N -0.615 122.353 122.820 0.247 0.000 1.972 23 A HA -0.166 4.154 4.320 0.000 0.000 0.219 23 A C 0.725 178.452 177.584 0.238 0.000 1.169 23 A CA 1.985 54.152 52.037 0.216 0.000 0.635 23 A CB -0.408 18.550 19.000 -0.070 0.000 0.810 23 A HN 0.241 nan 8.150 nan 0.000 0.446 24 D N -2.212 118.329 120.400 0.235 0.000 2.772 24 D HA 0.333 4.974 4.640 0.000 0.000 0.326 24 D C -1.411 174.911 176.300 0.037 0.000 1.207 24 D CA -0.332 53.711 54.000 0.072 0.000 0.777 24 D CB -0.024 40.712 40.800 -0.107 0.000 1.169 24 D HN 0.235 nan 8.370 nan 0.000 0.506 25 Y N 0.889 121.218 120.300 0.048 0.000 2.376 25 Y HA 0.542 5.093 4.550 0.000 0.000 0.340 25 Y C 0.862 176.776 175.900 0.023 0.000 0.965 25 Y CA 0.434 58.550 58.100 0.027 0.000 1.078 25 Y CB 1.315 39.793 38.460 0.029 0.000 1.193 25 Y HN 0.334 nan 8.280 nan 0.000 0.452 26 G N 2.770 111.353 108.800 -0.361 0.000 2.564 26 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 26 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 26 G C 0.440 175.341 174.900 0.003 0.000 1.242 26 G CA 0.021 45.035 45.100 -0.143 0.000 0.951 26 G HN 0.907 nan 8.290 nan 0.000 0.564 27 c N -0.594 118.074 118.600 0.115 0.000 2.906 27 c HA 0.558 5.128 4.570 0.000 0.000 0.274 27 c C 1.546 175.573 174.090 -0.105 0.000 1.257 27 c CA 0.909 57.250 56.329 0.020 0.000 1.695 27 c CB -1.369 41.159 42.510 0.030 0.000 1.958 27 c HN 0.494 nan 8.230 nan 0.000 0.619 28 Y N -2.246 118.118 120.300 0.106 0.000 2.640 28 Y HA 0.181 4.731 4.550 0.000 0.000 0.274 28 Y C 1.587 177.591 175.900 0.174 0.000 1.164 28 Y CA -0.282 57.894 58.100 0.127 0.000 1.189 28 Y CB -0.212 38.323 38.460 0.126 0.000 1.333 28 Y HN 0.006 nan 8.280 nan 0.000 0.494 29 c N 2.565 121.389 118.600 0.372 0.000 2.727 29 c HA 0.449 5.019 4.570 0.000 0.000 0.384 29 c C 1.527 175.791 174.090 0.290 0.000 1.256 29 c CA 1.157 57.694 56.329 0.347 0.000 1.410 29 c CB -1.670 41.045 42.510 0.341 0.000 2.120 29 c HN 0.907 nan 8.230 nan 0.000 0.590 30 G N 1.522 110.487 108.800 0.275 0.000 4.172 30 G HA2 0.106 4.066 3.960 0.000 0.000 0.204 30 G HA3 0.106 4.066 3.960 0.000 0.000 0.204 30 G C -0.012 174.996 174.900 0.179 0.000 1.256 30 G CA 0.591 45.825 45.100 0.224 0.000 0.886 30 G HN 0.769 nan 8.290 nan 0.000 0.344 34 S N 0.347 115.519 115.700 -0.880 0.000 2.785 34 S HA 0.665 5.135 4.470 0.000 0.000 0.286 34 S C 0.361 174.714 174.600 -0.411 0.000 0.918 34 S CA 0.882 58.814 58.200 -0.446 0.000 0.866 34 S CB 0.479 63.539 63.200 -0.232 0.000 1.087 34 S HN 3.199 nan 8.310 nan 0.000 0.472 35 G N 2.337 111.096 108.800 -0.068 0.000 2.632 35 G HA2 0.110 4.070 3.960 0.000 0.000 0.224 35 G HA3 0.110 4.070 3.960 0.000 0.000 0.224 35 G C -0.042 175.000 174.900 0.236 0.000 1.341 35 G CA 0.202 45.334 45.100 0.054 0.000 0.880 35 G HN 2.100 nan 8.290 nan 0.000 0.566 36 S N 1.338 117.146 115.700 0.180 0.000 2.438 36 S HA 0.668 5.138 4.470 0.000 0.000 0.293 36 S C -1.698 173.027 174.600 0.208 0.000 1.141 36 S CA -0.649 57.657 58.200 0.177 0.000 1.080 36 S CB 1.013 64.267 63.200 0.091 0.000 0.978 36 S HN 0.586 nan 8.310 nan 0.000 0.479 37 P HA -0.043 nan 4.420 nan 0.000 0.269 37 P C 0.372 177.738 177.300 0.109 0.000 1.200 37 P CA -0.012 63.163 63.100 0.124 0.000 0.779 37 P CB 0.485 32.181 31.700 -0.006 0.000 0.841 38 V N 0.037 120.020 119.914 0.115 0.000 3.212 38 V HA 0.095 4.215 4.120 0.000 0.000 0.244 38 V C 0.395 176.534 176.094 0.075 0.000 1.151 38 V CA 1.594 63.938 62.300 0.072 0.000 1.119 38 V CB -0.374 31.468 31.823 0.033 0.000 0.838 38 V HN 0.785 nan 8.190 nan 0.000 0.470 39 D N -3.430 117.036 120.400 0.111 0.000 2.992 39 D HA 0.095 4.736 4.640 0.000 0.000 0.349 39 D C 0.238 176.599 176.300 0.101 0.000 1.393 39 D CA -0.356 53.706 54.000 0.105 0.000 0.887 39 D CB -0.136 40.744 40.800 0.133 0.000 1.447 39 D HN -0.199 nan 8.370 nan 0.000 0.524 40 D N -0.650 119.802 120.400 0.087 0.000 2.092 40 D HA -0.116 4.524 4.640 0.000 0.000 0.193 40 D C 1.959 178.313 176.300 0.091 0.000 0.994 40 D CA 1.091 55.134 54.000 0.072 0.000 0.828 40 D CB 0.052 40.889 40.800 0.063 0.000 0.963 40 D HN 0.187 nan 8.370 nan 0.000 0.450 41 L N 1.832 123.109 121.223 0.090 0.000 1.971 41 L HA -0.208 4.132 4.340 0.000 0.000 0.215 41 L C 1.790 178.730 176.870 0.116 0.000 1.072 41 L CA 1.925 56.788 54.840 0.038 0.000 0.758 41 L CB -0.824 41.089 42.059 -0.242 0.000 0.889 41 L HN -0.143 nan 8.230 nan 0.000 0.433 42 D N -1.258 119.280 120.400 0.231 0.000 2.311 42 D HA -0.201 4.439 4.640 0.000 0.000 0.212 42 D C 2.278 178.664 176.300 0.143 0.000 0.972 42 D CA 0.770 54.941 54.000 0.284 0.000 0.887 42 D CB 0.112 41.097 40.800 0.309 0.000 0.915 42 D HN 0.252 nan 8.370 nan 0.000 0.497 43 R N -1.142 119.410 120.500 0.087 0.000 2.090 43 R HA 0.108 4.448 4.340 0.000 0.000 0.219 43 R C 2.417 178.733 176.300 0.027 0.000 1.100 43 R CA 0.711 56.808 56.100 -0.005 0.000 0.991 43 R CB -0.500 29.799 30.300 -0.002 0.000 0.893 43 R HN 0.170 nan 8.270 nan 0.000 0.443 44 c N -0.271 118.396 118.600 0.110 0.000 2.391 44 c HA -0.225 4.345 4.570 0.000 0.000 0.276 44 c C 2.679 176.869 174.090 0.166 0.000 1.217 44 c CA 0.791 57.194 56.329 0.123 0.000 1.766 44 c CB -1.003 41.680 42.510 0.289 0.000 2.046 44 c HN 0.657 nan 8.230 nan 0.000 0.475 45 c N -0.723 118.063 118.600 0.310 0.000 2.450 45 c HA -0.107 4.463 4.570 0.000 0.000 0.279 45 c C 2.650 176.840 174.090 0.167 0.000 1.335 45 c CA 0.910 57.441 56.329 0.337 0.000 1.749 45 c CB -1.516 41.236 42.510 0.403 0.000 1.963 45 c HN 0.704 nan 8.230 nan 0.000 0.501 46 Q N 1.009 120.792 119.800 -0.028 0.000 1.948 46 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 46 Q C 2.259 178.203 176.000 -0.093 0.000 0.992 46 Q CA 2.516 58.172 55.803 -0.245 0.000 0.849 46 Q CB -0.222 28.202 28.738 -0.523 0.000 0.918 46 Q HN 0.460 nan 8.270 nan 0.000 0.421 47 V N 1.154 121.017 119.914 -0.085 0.000 2.233 47 V HA -0.397 3.723 4.120 0.000 0.000 0.252 47 V C 2.445 178.496 176.094 -0.071 0.000 1.063 47 V CA 2.501 64.760 62.300 -0.070 0.000 1.032 47 V CB -1.220 30.564 31.823 -0.066 0.000 0.645 47 V HN 0.628 nan 8.190 nan 0.000 0.446 48 H N 0.092 119.051 119.070 -0.184 0.000 2.292 48 H HA -0.261 4.296 4.556 0.000 0.000 0.292 48 H C 2.200 177.317 175.328 -0.351 0.000 1.100 48 H CA 2.261 58.112 56.048 -0.328 0.000 1.238 48 H CB -0.039 29.505 29.762 -0.363 0.000 1.355 48 H HN 0.501 nan 8.280 nan 0.000 0.484 49 D N 0.231 120.452 120.400 -0.298 0.000 2.117 49 D HA -0.144 4.496 4.640 0.000 0.000 0.197 49 D C 2.005 178.229 176.300 -0.127 0.000 0.987 49 D CA 0.690 54.545 54.000 -0.240 0.000 0.829 49 D CB -0.464 40.340 40.800 0.006 0.000 0.961 49 D HN 0.438 nan 8.370 nan 0.000 0.460 50 N N 0.612 119.261 118.700 -0.084 0.000 2.104 50 N HA -0.139 4.601 4.740 0.000 0.000 0.190 50 N C 2.024 177.503 175.510 -0.052 0.000 1.024 50 N CA 0.545 53.567 53.050 -0.046 0.000 0.853 50 N CB -0.873 37.588 38.487 -0.044 0.000 1.008 50 N HN 0.227 nan 8.380 nan 0.000 0.424 51 c N 0.665 119.207 118.600 -0.097 0.000 2.413 51 c HA -0.161 4.409 4.570 0.000 0.000 0.276 51 c C 2.517 176.616 174.090 0.015 0.000 1.236 51 c CA 0.459 56.748 56.329 -0.066 0.000 1.735 51 c CB -1.404 41.043 42.510 -0.106 0.000 2.031 51 c HN 0.363 nan 8.230 nan 0.000 0.474 52 Y N 1.558 121.720 120.300 -0.231 0.000 2.097 52 Y HA -0.109 4.441 4.550 0.000 0.000 0.282 52 Y C 2.558 178.380 175.900 -0.130 0.000 1.152 52 Y CA 1.769 59.738 58.100 -0.218 0.000 1.136 52 Y CB -1.158 37.117 38.460 -0.310 0.000 0.975 52 Y HN 0.419 nan 8.280 nan 0.000 0.498 53 N N -0.176 118.564 118.700 0.067 0.000 2.443 53 N HA -0.094 4.646 4.740 0.000 0.000 0.184 53 N C 1.770 177.283 175.510 0.004 0.000 1.037 53 N CA 0.944 54.006 53.050 0.021 0.000 0.896 53 N CB -0.195 38.304 38.487 0.020 0.000 0.959 53 N HN 0.351 nan 8.380 nan 0.000 0.442 54 A N 0.005 122.828 122.820 0.005 0.000 1.975 54 A HA 0.171 4.491 4.320 0.000 0.000 0.215 54 A C 2.248 179.826 177.584 -0.009 0.000 1.170 54 A CA 1.279 53.313 52.037 -0.005 0.000 0.656 54 A CB -0.574 18.421 19.000 -0.009 0.000 0.821 54 A HN 0.295 nan 8.150 nan 0.000 0.449 55 G N -0.639 108.157 108.800 -0.007 0.000 2.511 55 G HA2 0.171 4.131 3.960 0.000 0.000 0.217 55 G HA3 0.171 4.131 3.960 0.000 0.000 0.217 55 G C 1.368 176.241 174.900 -0.046 0.000 1.133 55 G CA 0.985 46.070 45.100 -0.025 0.000 0.792 55 G HN 0.619 nan 8.290 nan 0.000 0.539 56 G N 0.789 109.560 108.800 -0.049 0.000 2.470 56 G HA2 0.090 4.050 3.960 0.000 0.000 0.220 56 G HA3 0.090 4.050 3.960 0.000 0.000 0.220 56 G C 1.605 176.483 174.900 -0.037 0.000 1.121 56 G CA 1.126 46.193 45.100 -0.056 0.000 0.766 56 G HN 0.496 nan 8.290 nan 0.000 0.553 57 G N -0.021 108.763 108.800 -0.026 0.000 2.484 57 G HA2 0.144 4.105 3.960 0.000 0.000 0.218 57 G HA3 0.144 4.105 3.960 0.000 0.000 0.218 57 G C 0.742 175.629 174.900 -0.021 0.000 1.130 57 G CA 0.323 45.411 45.100 -0.020 0.000 0.784 57 G HN 0.308 nan 8.290 nan 0.000 0.543 58 V N 1.192 121.090 119.914 -0.025 0.000 3.096 58 V HA 0.178 4.298 4.120 0.000 0.000 0.306 58 V C 0.792 176.870 176.094 -0.025 0.000 1.088 58 V CA -0.164 62.122 62.300 -0.023 0.000 1.129 58 V CB 1.245 33.053 31.823 -0.025 0.000 1.014 58 V HN 0.133 nan 8.190 nan 0.000 0.486 59 T N 2.545 117.086 114.554 -0.021 0.000 2.851 59 T HA 0.429 4.779 4.350 0.000 0.000 0.298 59 T C 1.066 175.751 174.700 -0.024 0.000 0.977 59 T CA 0.609 62.696 62.100 -0.021 0.000 1.126 59 T CB 0.792 69.651 68.868 -0.016 0.000 0.916 59 T HN 1.439 nan 8.240 nan 0.000 0.529 60 G N 1.822 110.606 108.800 -0.027 0.000 2.258 60 G HA2 -0.269 3.691 3.960 0.000 0.000 0.274 60 G HA3 -0.269 3.691 3.960 0.000 0.000 0.274 60 G C 0.390 175.267 174.900 -0.038 0.000 1.021 60 G CA 0.057 45.139 45.100 -0.030 0.000 0.798 60 G HN 0.921 nan 8.290 nan 0.000 0.507 61 c N 1.118 119.691 118.600 -0.046 0.000 2.265 61 c HA 0.802 5.372 4.570 0.000 0.000 0.332 61 c C 0.798 174.833 174.090 -0.091 0.000 1.248 61 c CA 0.137 56.429 56.329 -0.061 0.000 1.727 61 c CB -0.334 42.142 42.510 -0.057 0.000 2.348 61 c HN 1.317 nan 8.230 nan 0.000 0.519 62 A N 8.445 131.200 122.820 -0.108 0.000 2.360 62 A HA 0.580 4.900 4.320 0.000 0.000 0.309 62 A C -1.766 175.687 177.584 -0.218 0.000 1.311 62 A CA -1.033 50.916 52.037 -0.146 0.000 0.805 62 A CB 0.656 19.593 19.000 -0.106 0.000 1.144 62 A HN 0.668 nan 8.150 nan 0.000 0.486 63 P HA -0.222 nan 4.420 nan 0.000 0.214 63 P C 1.040 178.064 177.300 -0.460 0.000 1.172 63 P CA 1.613 64.321 63.100 -0.654 0.000 0.925 63 P CB 0.216 31.021 31.700 -1.492 0.000 0.793 64 K N -1.255 118.917 120.400 -0.379 0.000 2.360 64 K HA -0.029 4.291 4.320 0.000 0.000 0.201 64 K C 2.165 178.687 176.600 -0.129 0.000 1.046 64 K CA 1.234 57.419 56.287 -0.169 0.000 0.940 64 K CB -0.588 31.855 32.500 -0.096 0.000 0.748 64 K HN 0.045 nan 8.250 nan 0.000 0.465 65 S N -0.832 114.784 115.700 -0.141 0.000 2.575 65 S HA 0.137 4.607 4.470 0.000 0.000 0.230 65 S C 0.119 174.654 174.600 -0.109 0.000 1.062 65 S CA -0.338 57.796 58.200 -0.109 0.000 0.913 65 S CB 0.316 63.465 63.200 -0.085 0.000 0.837 65 S HN 0.009 nan 8.310 nan 0.000 0.487 66 K N 3.152 123.487 120.400 -0.109 0.000 2.379 66 K HA 0.143 4.463 4.320 0.000 0.000 0.284 66 K C -0.843 175.686 176.600 -0.118 0.000 1.044 66 K CA 0.353 56.593 56.287 -0.079 0.000 0.974 66 K CB 0.600 33.075 32.500 -0.042 0.000 0.962 66 K HN 0.153 nan 8.250 nan 0.000 0.474 67 T N 5.817 120.295 114.554 -0.126 0.000 2.761 67 T HA 0.190 4.540 4.350 0.000 0.000 0.296 67 T C -0.293 174.341 174.700 -0.111 0.000 0.934 67 T CA -0.188 61.785 62.100 -0.212 0.000 1.091 67 T CB -0.120 68.671 68.868 -0.129 0.000 0.896 67 T HN 0.354 nan 8.240 nan 0.000 0.515 68 Y N 0.263 120.588 120.300 0.042 0.000 2.618 68 Y HA 0.770 5.321 4.550 0.000 0.000 0.326 68 Y C 0.194 176.175 175.900 0.135 0.000 1.168 68 Y CA -1.763 56.375 58.100 0.064 0.000 1.269 68 Y CB 0.246 38.733 38.460 0.045 0.000 1.388 68 Y HN 0.296 nan 8.280 nan 0.000 0.528 69 T N 2.738 117.547 114.554 0.425 0.000 2.821 69 T HA 0.433 4.783 4.350 0.000 0.000 0.307 69 T C -1.392 173.528 174.700 0.368 0.000 1.034 69 T CA -0.440 61.846 62.100 0.310 0.000 0.953 69 T CB -0.622 68.335 68.868 0.148 0.000 0.968 69 T HN 0.637 nan 8.240 nan 0.000 0.462 70 Y N 0.822 121.249 120.300 0.211 0.000 2.665 70 Y HA 0.872 5.423 4.550 0.000 0.000 0.336 70 Y C -0.626 175.328 175.900 0.090 0.000 1.085 70 Y CA -1.738 56.439 58.100 0.129 0.000 1.096 70 Y CB 1.469 40.025 38.460 0.159 0.000 1.301 70 Y HN 0.427 nan 8.280 nan 0.000 0.493 71 E N 0.258 120.398 120.200 -0.100 0.000 2.366 71 E HA 0.499 4.849 4.350 0.000 0.000 0.278 71 E C -2.053 174.523 176.600 -0.039 0.000 0.923 71 E CA -0.934 55.335 56.400 -0.219 0.000 0.761 71 E CB 2.512 32.152 29.700 -0.101 0.000 1.231 71 E HN 0.956 nan 8.360 nan 0.000 0.443 72 c N 2.712 121.270 118.600 -0.070 0.000 2.319 72 c HA 0.724 5.294 4.570 0.000 0.000 0.323 72 c C -0.695 173.399 174.090 0.007 0.000 1.277 72 c CA -0.197 56.153 56.329 0.036 0.000 1.517 72 c CB 0.198 42.761 42.510 0.087 0.000 2.206 72 c HN 0.490 nan 8.230 nan 0.000 0.486 73 S N 4.759 120.470 115.700 0.019 0.000 2.745 73 S HA 0.366 4.836 4.470 0.000 0.000 0.283 73 S C -0.405 174.205 174.600 0.016 0.000 1.170 73 S CA -0.047 58.159 58.200 0.010 0.000 1.119 73 S CB 0.372 63.573 63.200 0.002 0.000 1.035 73 S HN 1.085 nan 8.310 nan 0.000 0.483 74 Q N 3.186 122.997 119.800 0.018 0.000 2.447 74 Q HA -0.228 4.113 4.340 0.000 0.000 0.348 74 Q C 0.875 176.889 176.000 0.023 0.000 1.421 74 Q CA 1.207 57.021 55.803 0.019 0.000 0.978 74 Q CB -1.531 27.215 28.738 0.014 0.000 1.191 74 Q HN 1.784 nan 8.270 nan 0.000 0.371 75 G N -0.000 108.818 108.800 0.032 0.000 2.212 75 G HA2 -0.371 3.589 3.960 0.000 0.000 0.266 75 G HA3 -0.371 3.589 3.960 0.000 0.000 0.266 75 G C 0.064 174.982 174.900 0.031 0.000 0.978 75 G CA 0.857 45.977 45.100 0.033 0.000 0.632 75 G HN 1.170 nan 8.290 nan 0.000 0.537 76 T N 0.329 114.900 114.554 0.029 0.000 2.779 76 T HA 0.692 5.042 4.350 0.000 0.000 0.280 76 T C 0.159 174.883 174.700 0.040 0.000 0.987 76 T CA -0.816 61.299 62.100 0.026 0.000 0.966 76 T CB 1.145 70.022 68.868 0.016 0.000 0.933 76 T HN 0.465 nan 8.240 nan 0.000 0.442 77 L N 3.955 125.205 121.223 0.045 0.000 2.357 77 L HA 0.643 4.983 4.340 0.000 0.000 0.273 77 L C 0.173 177.076 176.870 0.054 0.000 1.080 77 L CA -0.754 54.133 54.840 0.078 0.000 0.803 77 L CB 1.876 43.985 42.059 0.083 0.000 1.174 77 L HN 0.764 nan 8.230 nan 0.000 0.443 78 T N 0.418 115.021 114.554 0.080 0.000 3.071 78 T HA 0.274 4.625 4.350 0.000 0.000 0.311 78 T C -0.805 173.940 174.700 0.074 0.000 1.042 78 T CA -0.454 61.675 62.100 0.048 0.000 1.028 78 T CB 1.178 70.062 68.868 0.027 0.000 1.068 78 T HN 0.461 nan 8.240 nan 0.000 0.451 79 c N 2.860 121.479 118.600 0.032 0.000 2.388 79 c HA 0.665 5.235 4.570 0.000 0.000 0.362 79 c C 1.325 175.435 174.090 0.034 0.000 1.266 79 c CA -0.476 55.872 56.329 0.031 0.000 2.028 79 c CB 0.272 42.748 42.510 -0.057 0.000 2.440 79 c HN 0.954 nan 8.230 nan 0.000 0.547 80 S N 1.569 117.304 115.700 0.059 0.000 2.624 80 S HA 0.362 4.832 4.470 0.000 0.000 0.263 80 S C 1.395 176.013 174.600 0.030 0.000 1.287 80 S CA 0.083 58.307 58.200 0.040 0.000 0.990 80 S CB 1.056 64.283 63.200 0.046 0.000 0.950 80 S HN 1.008 nan 8.310 nan 0.000 0.561 81 G N 0.578 109.391 108.800 0.021 0.000 2.430 81 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 81 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 81 G C 0.913 175.825 174.900 0.020 0.000 1.146 81 G CA 0.560 45.670 45.100 0.016 0.000 0.793 81 G HN 0.827 nan 8.290 nan 0.000 0.537 82 E N 1.183 121.398 120.200 0.025 0.000 2.520 82 E HA -0.013 4.337 4.350 0.000 0.000 0.201 82 E C 0.272 176.893 176.600 0.035 0.000 1.122 82 E CA -0.099 56.317 56.400 0.026 0.000 0.896 82 E CB -0.372 29.343 29.700 0.025 0.000 0.891 82 E HN 0.175 nan 8.360 nan 0.000 0.533 83 N N 1.637 120.362 118.700 0.042 0.000 2.488 83 N HA 0.037 4.777 4.740 0.000 0.000 0.274 83 N C -0.368 175.162 175.510 0.034 0.000 1.111 83 N CA 0.194 53.276 53.050 0.053 0.000 0.974 83 N CB 1.453 39.980 38.487 0.066 0.000 1.089 83 N HN 0.354 nan 8.380 nan 0.000 0.465 84 S N 0.859 116.579 115.700 0.033 0.000 2.580 84 S HA 0.175 4.645 4.470 0.000 0.000 0.266 84 S C 1.516 176.124 174.600 0.014 0.000 1.354 84 S CA -0.142 58.069 58.200 0.019 0.000 1.008 84 S CB 0.805 64.014 63.200 0.015 0.000 0.898 84 S HN 0.588 nan 8.310 nan 0.000 0.555 85 A N 0.684 123.507 122.820 0.005 0.000 1.958 85 A HA -0.186 4.134 4.320 0.000 0.000 0.221 85 A C 2.487 180.070 177.584 -0.003 0.000 1.178 85 A CA 2.015 54.052 52.037 -0.001 0.000 0.642 85 A CB -1.665 17.332 19.000 -0.005 0.000 0.816 85 A HN 1.144 nan 8.150 nan 0.000 0.453 86 c N -1.272 117.327 118.600 -0.001 0.000 2.486 86 c HA 0.277 4.847 4.570 0.000 0.000 0.279 86 c C 3.132 177.231 174.090 0.014 0.000 1.302 86 c CA 1.040 57.366 56.329 -0.005 0.000 1.720 86 c CB -1.286 41.216 42.510 -0.013 0.000 2.030 86 c HN 0.702 nan 8.230 nan 0.000 0.490 87 A N 0.821 123.665 122.820 0.040 0.000 1.877 87 A HA 0.118 4.439 4.320 0.000 0.000 0.216 87 A C 2.529 180.146 177.584 0.056 0.000 1.186 87 A CA 2.278 54.376 52.037 0.101 0.000 0.620 87 A CB -1.333 17.743 19.000 0.126 0.000 0.822 87 A HN 0.904 nan 8.150 nan 0.000 0.443 88 A N -0.964 121.866 122.820 0.018 0.000 1.940 88 A HA -0.113 4.207 4.320 0.000 0.000 0.219 88 A C 2.305 179.858 177.584 -0.051 0.000 1.176 88 A CA 2.421 54.444 52.037 -0.023 0.000 0.631 88 A CB -1.261 17.732 19.000 -0.012 0.000 0.814 88 A HN 0.456 nan 8.150 nan 0.000 0.446 89 T N -0.564 113.972 114.554 -0.030 0.000 2.737 89 T HA -0.082 4.268 4.350 0.000 0.000 0.265 89 T C 1.906 176.589 174.700 -0.029 0.000 1.038 89 T CA 1.476 63.558 62.100 -0.030 0.000 1.144 89 T CB -0.425 68.432 68.868 -0.018 0.000 0.866 89 T HN 0.155 nan 8.240 nan 0.000 0.434 90 V N 0.948 120.855 119.914 -0.012 0.000 2.261 90 V HA -0.213 3.907 4.120 0.000 0.000 0.246 90 V C 2.844 178.892 176.094 -0.077 0.000 1.047 90 V CA 1.552 63.874 62.300 0.036 0.000 1.015 90 V CB -0.873 30.994 31.823 0.073 0.000 0.642 90 V HN 0.677 nan 8.190 nan 0.000 0.446 91 c N 0.428 118.841 118.600 -0.313 0.000 2.367 91 c HA -0.294 4.277 4.570 0.000 0.000 0.276 91 c C 2.628 176.473 174.090 -0.407 0.000 1.195 91 c CA 2.097 57.937 56.329 -0.814 0.000 1.756 91 c CB -1.179 40.873 42.510 -0.762 0.000 2.046 91 c HN 0.768 nan 8.230 nan 0.000 0.453 92 D N -0.971 119.293 120.400 -0.227 0.000 2.116 92 D HA -0.160 4.480 4.640 0.000 0.000 0.193 92 D C 2.221 178.439 176.300 -0.136 0.000 0.998 92 D CA 2.021 55.931 54.000 -0.150 0.000 0.836 92 D CB -0.217 40.525 40.800 -0.097 0.000 0.951 92 D HN 0.632 nan 8.370 nan 0.000 0.449 93 c N 0.696 119.238 118.600 -0.097 0.000 2.376 93 c HA -0.176 4.394 4.570 0.000 0.000 0.275 93 c C 2.248 176.243 174.090 -0.158 0.000 1.200 93 c CA 1.018 57.303 56.329 -0.073 0.000 1.756 93 c CB -0.960 41.562 42.510 0.020 0.000 2.050 93 c HN 0.481 nan 8.230 nan 0.000 0.460 94 D N 0.300 120.579 120.400 -0.202 0.000 2.117 94 D HA -0.128 4.512 4.640 0.000 0.000 0.197 94 D C 2.244 178.453 176.300 -0.152 0.000 0.987 94 D CA 1.397 55.213 54.000 -0.307 0.000 0.829 94 D CB -0.533 40.190 40.800 -0.128 0.000 0.961 94 D HN 0.691 nan 8.370 nan 0.000 0.460 95 R N 0.645 121.046 120.500 -0.166 0.000 2.115 95 R HA 0.037 4.377 4.340 0.000 0.000 0.226 95 R C 2.406 178.616 176.300 -0.149 0.000 1.100 95 R CA 0.671 56.697 56.100 -0.124 0.000 0.980 95 R CB -0.696 29.543 30.300 -0.101 0.000 0.875 95 R HN 0.166 nan 8.270 nan 0.000 0.445 96 L N 0.848 121.968 121.223 -0.172 0.000 2.109 96 L HA 0.001 4.341 4.340 0.000 0.000 0.207 96 L C 2.819 179.520 176.870 -0.281 0.000 1.086 96 L CA 1.085 55.819 54.840 -0.178 0.000 0.760 96 L CB -0.531 41.441 42.059 -0.145 0.000 0.910 96 L HN 0.375 nan 8.230 nan 0.000 0.437 97 A N 0.218 122.800 122.820 -0.397 0.000 1.873 97 A HA -0.123 4.197 4.320 0.000 0.000 0.215 97 A C 2.562 179.591 177.584 -0.926 0.000 1.186 97 A CA 1.567 53.164 52.037 -0.734 0.000 0.616 97 A CB -0.702 17.732 19.000 -0.943 0.000 0.823 97 A HN 0.360 nan 8.150 nan 0.000 0.442 98 A N 0.004 122.526 122.820 -0.497 0.000 1.908 98 A HA -0.137 4.183 4.320 0.000 0.000 0.218 98 A C 2.115 179.558 177.584 -0.234 0.000 1.181 98 A CA 1.685 53.518 52.037 -0.340 0.000 0.627 98 A CB -0.663 18.255 19.000 -0.136 0.000 0.818 98 A HN 0.509 nan 8.150 nan 0.000 0.445 99 I N -1.166 119.288 120.570 -0.193 0.000 2.315 99 I HA -0.252 3.918 4.170 0.000 0.000 0.248 99 I C 2.606 178.660 176.117 -0.105 0.000 1.117 99 I CA 1.049 62.283 61.300 -0.110 0.000 1.404 99 I CB -0.329 37.618 38.000 -0.089 0.000 1.071 99 I HN 0.545 nan 8.210 nan 0.000 0.419 100 c N 0.575 119.058 118.600 -0.194 0.000 2.450 100 c HA -0.135 4.436 4.570 0.000 0.000 0.279 100 c C 2.758 176.858 174.090 0.016 0.000 1.335 100 c CA 0.386 56.640 56.329 -0.125 0.000 1.749 100 c CB -0.995 41.395 42.510 -0.200 0.000 1.963 100 c HN 0.400 nan 8.230 nan 0.000 0.501 101 F N 1.789 121.639 119.950 -0.165 0.000 2.163 101 F HA 0.089 4.616 4.527 0.000 0.000 0.297 101 F C 2.623 178.383 175.800 -0.068 0.000 1.094 101 F CA 1.057 58.923 58.000 -0.223 0.000 1.290 101 F CB -1.600 37.053 39.000 -0.578 0.000 1.017 101 F HN 0.262 nan 8.300 nan 0.000 0.483 102 A N 0.125 123.031 122.820 0.144 0.000 1.933 102 A HA -0.058 4.262 4.320 0.000 0.000 0.218 102 A C 2.562 180.203 177.584 0.094 0.000 1.175 102 A CA 1.851 53.956 52.037 0.114 0.000 0.628 102 A CB -1.441 17.599 19.000 0.066 0.000 0.814 102 A HN 0.395 nan 8.150 nan 0.000 0.444 103 G N -0.920 107.923 108.800 0.073 0.000 2.494 103 G HA2 0.360 4.320 3.960 0.000 0.000 0.216 103 G HA3 0.360 4.320 3.960 0.000 0.000 0.216 103 G C 0.778 175.721 174.900 0.072 0.000 1.140 103 G CA 0.698 45.833 45.100 0.058 0.000 0.801 103 G HN 0.808 nan 8.290 nan 0.000 0.536 104 A N 0.571 123.448 122.820 0.094 0.000 2.351 104 A HA 0.635 4.955 4.320 0.000 0.000 0.257 104 A C -2.317 175.330 177.584 0.105 0.000 1.087 104 A CA -0.920 51.172 52.037 0.092 0.000 0.798 104 A CB 0.357 19.417 19.000 0.099 0.000 1.033 104 A HN 0.164 nan 8.150 nan 0.000 0.488 105 P HA 0.272 nan 4.420 nan 0.000 0.279 105 P C -1.299 176.082 177.300 0.136 0.000 1.239 105 P CA 0.139 63.309 63.100 0.116 0.000 0.789 105 P CB 0.323 32.082 31.700 0.098 0.000 0.933 106 Y N 2.784 123.115 120.300 0.052 0.000 2.353 106 Y HA 0.360 4.910 4.550 0.000 0.000 0.340 106 Y C -0.136 175.848 175.900 0.140 0.000 0.972 106 Y CA -0.575 57.553 58.100 0.048 0.000 1.157 106 Y CB 0.633 39.071 38.460 -0.036 0.000 1.157 106 Y HN 0.254 nan 8.280 nan 0.000 0.495 107 N N 5.131 123.951 118.700 0.201 0.000 2.469 107 N HA 0.094 4.834 4.740 0.000 0.000 0.253 107 N C 0.134 175.766 175.510 0.203 0.000 0.970 107 N CA -0.163 53.010 53.050 0.205 0.000 0.940 107 N CB 1.019 39.581 38.487 0.124 0.000 1.128 107 N HN 0.784 nan 8.380 nan 0.000 0.503 108 D N 2.004 122.562 120.400 0.263 0.000 2.182 108 D HA -0.155 4.485 4.640 0.000 0.000 0.201 108 D C 1.056 177.436 176.300 0.134 0.000 0.986 108 D CA 1.087 55.233 54.000 0.243 0.000 0.847 108 D CB 0.243 41.133 40.800 0.150 0.000 0.942 108 D HN 0.592 nan 8.370 nan 0.000 0.467 109 N N 0.971 119.707 118.700 0.061 0.000 2.364 109 N HA -0.097 4.643 4.740 0.000 0.000 0.183 109 N C 0.743 176.204 175.510 -0.082 0.000 1.022 109 N CA 0.614 53.666 53.050 0.003 0.000 0.883 109 N CB -0.090 38.397 38.487 0.001 0.000 0.965 109 N HN 0.233 nan 8.380 nan 0.000 0.438 110 N N -0.105 118.479 118.700 -0.194 0.000 2.251 110 N HA -0.023 4.717 4.740 0.000 0.000 0.217 110 N C -0.659 174.455 175.510 -0.660 0.000 1.124 110 N CA -0.069 52.702 53.050 -0.464 0.000 0.843 110 N CB 0.127 38.215 38.487 -0.665 0.000 1.024 110 N HN 0.321 nan 8.380 nan 0.000 0.501 111 Y N 1.277 121.343 120.300 -0.391 0.000 2.360 111 Y HA 0.256 4.806 4.550 0.000 0.000 0.337 111 Y C 0.850 176.685 175.900 -0.109 0.000 1.039 111 Y CA -0.828 57.145 58.100 -0.212 0.000 1.109 111 Y CB 0.642 39.127 38.460 0.042 0.000 1.201 111 Y HN 0.170 nan 8.280 nan 0.000 0.458 112 N N 3.997 122.141 118.700 -0.925 0.000 2.747 112 N HA -0.229 4.512 4.740 0.000 0.000 0.249 112 N C -0.651 174.685 175.510 -0.291 0.000 1.107 112 N CA 0.473 53.138 53.050 -0.642 0.000 0.707 112 N CB -0.757 37.402 38.487 -0.547 0.000 1.054 112 N HN 0.727 nan 8.380 nan 0.000 0.555 113 I N -2.380 118.039 120.570 -0.252 0.000 2.720 113 I HA 0.224 4.395 4.170 0.000 0.000 0.287 113 I C 0.548 176.590 176.117 -0.125 0.000 1.090 113 I CA -0.325 60.878 61.300 -0.163 0.000 1.384 113 I CB 0.668 38.571 38.000 -0.162 0.000 1.420 113 I HN -0.059 nan 8.210 nan 0.000 0.575 114 D N 5.053 125.399 120.400 -0.090 0.000 2.383 114 D HA 0.168 4.809 4.640 0.000 0.000 0.245 114 D C 1.037 177.298 176.300 -0.064 0.000 1.263 114 D CA -0.049 53.909 54.000 -0.069 0.000 0.936 114 D CB 0.700 41.469 40.800 -0.052 0.000 1.053 114 D HN 0.639 nan 8.370 nan 0.000 0.507 115 L N 3.516 124.698 121.223 -0.068 0.000 2.079 115 L HA -0.154 4.186 4.340 0.000 0.000 0.210 115 L C 2.403 179.243 176.870 -0.050 0.000 1.081 115 L CA 0.938 55.739 54.840 -0.064 0.000 0.752 115 L CB -0.446 41.572 42.059 -0.068 0.000 0.896 115 L HN 0.332 nan 8.230 nan 0.000 0.433 116 K N 0.353 120.728 120.400 -0.042 0.000 2.589 116 K HA -0.118 4.203 4.320 0.000 0.000 0.195 116 K C 1.157 177.740 176.600 -0.028 0.000 1.040 116 K CA 1.334 57.602 56.287 -0.033 0.000 0.950 116 K CB 0.103 32.587 32.500 -0.028 0.000 0.781 116 K HN 0.411 nan 8.250 nan 0.000 0.486 117 S N -0.849 114.832 115.700 -0.031 0.000 2.649 117 S HA 0.227 4.697 4.470 0.000 0.000 0.246 117 S C 0.921 175.506 174.600 -0.024 0.000 1.057 117 S CA -0.754 57.431 58.200 -0.025 0.000 1.051 117 S CB 0.529 63.714 63.200 -0.026 0.000 1.018 117 S HN 0.235 nan 8.310 nan 0.000 0.569 118 R N 0.134 120.616 120.500 -0.029 0.000 2.521 118 R HA 0.335 4.675 4.340 0.000 0.000 0.289 118 R C -0.117 176.174 176.300 -0.015 0.000 0.936 118 R CA 0.256 56.342 56.100 -0.023 0.000 1.089 118 R CB 0.171 30.451 30.300 -0.035 0.000 1.348 118 R HN 0.356 nan 8.270 nan 0.000 0.536 119 c N 1.386 119.970 118.600 -0.027 0.000 2.849 119 c HA 0.337 4.907 4.570 0.000 0.000 0.271 119 c C 0.703 174.776 174.090 -0.029 0.000 1.519 119 c CA -0.635 55.675 56.329 -0.033 0.000 1.783 119 c CB -0.653 41.810 42.510 -0.079 0.000 2.869 119 c HN 0.288 nan 8.230 nan 0.000 0.527 120 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 120 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481