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 1aoj_1_B DATA FIRST_RESID 6 DATA SEQUENCE KKYAKSKYDF VARNSSELSV MKDDVLEILD DRRQWWKVRN ASGDSGFVPN DATA SEQUENCE NILDIMRTPE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.550 176.600 -0.084 0.000 0.988 6 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 6 K CB 0.000 32.548 32.500 0.080 0.000 1.064 7 K N 1.708 121.942 120.400 -0.277 0.000 2.123 7 K HA 0.589 4.898 4.320 -0.018 0.000 0.259 7 K C -1.027 175.276 176.600 -0.495 0.000 0.960 7 K CA -0.386 55.775 56.287 -0.210 0.000 0.872 7 K CB 0.602 33.034 32.500 -0.113 0.000 1.079 7 K HN 0.363 nan 8.250 nan 0.000 0.440 8 Y N -0.514 119.783 120.300 -0.006 0.000 2.534 8 Y HA 0.699 5.242 4.550 -0.012 0.000 0.345 8 Y C -0.461 175.435 175.900 -0.008 0.000 1.031 8 Y CA -1.121 56.974 58.100 -0.008 0.000 1.022 8 Y CB 2.468 40.923 38.460 -0.008 0.000 1.292 8 Y HN 0.562 nan 8.280 nan 0.000 0.459 9 A N 2.384 125.293 122.820 0.149 0.000 2.574 9 A HA 0.682 4.992 4.320 -0.018 0.000 0.297 9 A C -1.769 175.855 177.584 0.066 0.000 1.062 9 A CA -0.986 51.099 52.037 0.080 0.000 0.686 9 A CB 2.141 21.165 19.000 0.040 0.000 1.285 9 A HN 0.553 nan 8.150 nan 0.000 0.403 10 K N 0.914 121.337 120.400 0.038 0.000 2.138 10 K HA 0.520 4.830 4.320 -0.018 0.000 0.263 10 K C -0.357 176.246 176.600 0.005 0.000 0.965 10 K CA -0.226 56.073 56.287 0.019 0.000 0.868 10 K CB 1.572 34.072 32.500 0.000 0.000 1.083 10 K HN 0.670 nan 8.250 nan 0.000 0.443 11 S N 2.883 118.587 115.700 0.007 0.000 2.474 11 S HA 0.086 4.545 4.470 -0.018 0.000 0.276 11 S C 0.935 175.501 174.600 -0.058 0.000 1.227 11 S CA -0.128 58.080 58.200 0.012 0.000 1.050 11 S CB 0.696 63.928 63.200 0.053 0.000 0.939 11 S HN 0.653 nan 8.310 nan 0.000 0.490 12 K N 3.293 123.612 120.400 -0.134 0.000 2.228 12 K HA 0.036 4.346 4.320 -0.018 0.000 0.202 12 K C -0.570 175.600 176.600 -0.717 0.000 1.051 12 K CA 1.016 57.015 56.287 -0.480 0.000 0.960 12 K CB 0.154 32.241 32.500 -0.689 0.000 0.743 12 K HN 0.722 nan 8.250 nan 0.000 0.458 13 Y N -0.638 119.689 120.300 0.045 0.000 2.705 13 Y HA 0.271 4.808 4.550 -0.022 0.000 0.332 13 Y C -0.255 175.691 175.900 0.075 0.000 1.157 13 Y CA -1.537 56.596 58.100 0.055 0.000 1.091 13 Y CB 0.608 39.103 38.460 0.059 0.000 1.301 13 Y HN -0.190 nan 8.280 nan 0.000 0.488 14 D N 0.487 121.047 120.400 0.267 0.000 2.312 14 D HA 0.321 4.950 4.640 -0.018 0.000 0.248 14 D C -1.452 175.002 176.300 0.256 0.000 1.086 14 D CA 0.083 54.197 54.000 0.190 0.000 0.948 14 D CB 1.726 42.593 40.800 0.111 0.000 1.162 14 D HN 0.413 nan 8.370 nan 0.000 0.446 15 F N 0.978 120.965 119.950 0.061 0.000 2.831 15 F HA 0.246 4.779 4.527 0.010 0.000 0.346 15 F C -1.558 174.261 175.800 0.032 0.000 1.224 15 F CA -0.727 57.300 58.000 0.046 0.000 1.048 15 F CB 0.789 39.817 39.000 0.047 0.000 1.339 15 F HN -0.007 nan 8.300 nan 0.000 0.514 16 V N 5.834 125.315 119.914 -0.723 0.000 2.408 16 V HA 0.597 4.706 4.120 -0.018 0.000 0.267 16 V C 0.745 176.188 176.094 -1.085 0.000 1.047 16 V CA -0.299 61.592 62.300 -0.681 0.000 0.937 16 V CB 0.646 32.283 31.823 -0.311 0.000 0.999 16 V HN 0.952 nan 8.190 nan 0.000 0.472 17 A N 6.907 129.225 122.820 -0.836 0.000 2.454 17 A HA 0.362 4.671 4.320 -0.018 0.000 0.260 17 A C 1.501 178.964 177.584 -0.202 0.000 1.106 17 A CA -0.459 51.302 52.037 -0.461 0.000 0.780 17 A CB 0.199 19.142 19.000 -0.095 0.000 1.044 17 A HN 0.874 nan 8.150 nan 0.000 0.498 18 R N 3.170 123.620 120.500 -0.083 0.000 2.061 18 R HA -0.095 4.234 4.340 -0.018 0.000 0.230 18 R C 0.658 176.956 176.300 -0.003 0.000 1.140 18 R CA 1.626 57.708 56.100 -0.031 0.000 0.940 18 R CB -1.097 29.215 30.300 0.019 0.000 0.839 18 R HN 0.857 nan 8.270 nan 0.000 0.429 19 N N -0.008 118.715 118.700 0.037 0.000 2.849 19 N HA 0.073 4.802 4.740 -0.018 0.000 0.307 19 N C 0.641 176.178 175.510 0.046 0.000 1.370 19 N CA -0.415 52.659 53.050 0.040 0.000 0.790 19 N CB 0.084 38.603 38.487 0.054 0.000 1.117 19 N HN -0.037 nan 8.380 nan 0.000 0.495 20 S N -1.136 114.598 115.700 0.058 0.000 2.526 20 S HA 0.119 4.578 4.470 -0.018 0.000 0.220 20 S C 0.906 175.557 174.600 0.084 0.000 1.017 20 S CA -0.399 57.834 58.200 0.055 0.000 0.930 20 S CB -0.032 63.191 63.200 0.037 0.000 0.856 20 S HN 0.589 nan 8.310 nan 0.000 0.497 21 S N 1.580 117.360 115.700 0.133 0.000 2.671 21 S HA 0.255 4.714 4.470 -0.018 0.000 0.220 21 S C 0.153 174.925 174.600 0.287 0.000 0.951 21 S CA -0.200 58.126 58.200 0.209 0.000 0.932 21 S CB 0.123 63.478 63.200 0.257 0.000 0.777 21 S HN 0.448 nan 8.310 nan 0.000 0.508 22 E N 0.677 121.007 120.200 0.216 0.000 2.299 22 E HA 0.462 4.801 4.350 -0.018 0.000 0.265 22 E C -1.355 175.350 176.600 0.173 0.000 0.911 22 E CA -0.806 55.737 56.400 0.239 0.000 0.789 22 E CB 1.512 31.465 29.700 0.423 0.000 1.246 22 E HN 0.038 nan 8.360 nan 0.000 0.427 23 L N 2.122 123.464 121.223 0.199 0.000 2.262 23 L HA 0.323 4.653 4.340 -0.018 0.000 0.288 23 L C -0.637 176.429 176.870 0.326 0.000 1.035 23 L CA -0.208 54.727 54.840 0.157 0.000 0.820 23 L CB 1.318 43.393 42.059 0.026 0.000 1.204 23 L HN 0.546 nan 8.230 nan 0.000 0.424 24 S N 3.519 119.310 115.700 0.151 0.000 2.548 24 S HA 0.422 4.882 4.470 -0.018 0.000 0.277 24 S C -0.210 174.473 174.600 0.137 0.000 1.315 24 S CA -0.503 57.742 58.200 0.075 0.000 1.050 24 S CB 1.239 64.397 63.200 -0.070 0.000 0.918 24 S HN 0.499 nan 8.310 nan 0.000 0.497 25 V N 1.755 121.786 119.914 0.195 0.000 2.789 25 V HA 0.674 4.783 4.120 -0.018 0.000 0.311 25 V C -0.644 175.519 176.094 0.114 0.000 1.073 25 V CA -1.113 61.276 62.300 0.148 0.000 0.921 25 V CB 1.893 33.813 31.823 0.163 0.000 1.009 25 V HN 0.632 nan 8.190 nan 0.000 0.426 26 M N 2.385 122.029 119.600 0.074 0.000 2.444 26 M HA 0.503 4.972 4.480 -0.018 0.000 0.319 26 M C 0.000 176.334 176.300 0.056 0.000 1.183 26 M CA -0.606 54.729 55.300 0.057 0.000 1.032 26 M CB 1.288 33.908 32.600 0.033 0.000 1.569 26 M HN 0.876 nan 8.290 nan 0.000 0.468 27 K N 1.006 121.435 120.400 0.048 0.000 2.451 27 K HA -0.018 4.291 4.320 -0.018 0.000 0.280 27 K C -0.608 175.992 176.600 0.000 0.000 1.020 27 K CA 0.736 57.036 56.287 0.022 0.000 1.008 27 K CB 0.105 32.613 32.500 0.014 0.000 0.917 27 K HN 0.645 nan 8.250 nan 0.000 0.478 28 D N 1.601 121.989 120.400 -0.019 0.000 3.017 28 D HA -0.155 4.474 4.640 -0.018 0.000 0.220 28 D C -1.259 175.040 176.300 -0.000 0.000 1.141 28 D CA 0.977 54.966 54.000 -0.019 0.000 0.848 28 D CB -0.477 40.311 40.800 -0.021 0.000 1.102 28 D HN 0.529 nan 8.370 nan 0.000 0.427 29 D N 0.031 120.439 120.400 0.013 0.000 2.249 29 D HA 0.316 4.945 4.640 -0.018 0.000 0.246 29 D C 0.100 176.419 176.300 0.031 0.000 1.114 29 D CA -0.432 53.583 54.000 0.024 0.000 0.854 29 D CB 1.238 42.060 40.800 0.036 0.000 1.132 29 D HN 0.049 nan 8.370 nan 0.000 0.461 30 V N 1.564 121.501 119.914 0.038 0.000 2.368 30 V HA 0.500 4.610 4.120 -0.018 0.000 0.266 30 V C 0.007 176.156 176.094 0.092 0.000 1.045 30 V CA -0.676 61.662 62.300 0.065 0.000 0.899 30 V CB 0.324 32.179 31.823 0.054 0.000 1.006 30 V HN 0.273 nan 8.190 nan 0.000 0.470 31 L N 3.519 124.797 121.223 0.092 0.000 2.342 31 L HA 0.610 4.939 4.340 -0.018 0.000 0.271 31 L C 0.254 177.143 176.870 0.031 0.000 1.008 31 L CA -0.404 54.469 54.840 0.055 0.000 0.818 31 L CB 2.088 44.152 42.059 0.008 0.000 1.296 31 L HN 0.721 nan 8.230 nan 0.000 0.427 32 E N 2.280 122.435 120.200 -0.075 0.000 2.249 32 E HA 0.370 4.710 4.350 -0.018 0.000 0.280 32 E C -1.059 175.402 176.600 -0.232 0.000 1.016 32 E CA -0.648 55.559 56.400 -0.321 0.000 0.830 32 E CB 1.195 30.667 29.700 -0.379 0.000 1.081 32 E HN 0.431 nan 8.360 nan 0.000 0.395 33 I N 5.725 126.139 120.570 -0.260 0.000 2.301 33 I HA 0.102 4.262 4.170 -0.018 0.000 0.292 33 I C -0.182 175.856 176.117 -0.132 0.000 1.046 33 I CA -0.356 60.853 61.300 -0.152 0.000 1.282 33 I CB 0.577 38.518 38.000 -0.099 0.000 1.409 33 I HN 0.360 nan 8.210 nan 0.000 0.484 34 L N 7.234 128.399 121.223 -0.097 0.000 2.325 34 L HA 0.295 4.624 4.340 -0.018 0.000 0.284 34 L C 0.193 177.058 176.870 -0.007 0.000 1.089 34 L CA 0.038 54.841 54.840 -0.061 0.000 0.836 34 L CB -0.230 41.788 42.059 -0.068 0.000 1.184 34 L HN 0.672 nan 8.230 nan 0.000 0.444 35 D N 1.984 122.377 120.400 -0.011 0.000 5.703 35 D HA -0.197 4.432 4.640 -0.018 0.000 0.317 35 D C -0.314 175.984 176.300 -0.004 0.000 2.508 35 D CA 1.144 55.147 54.000 0.005 0.000 1.333 35 D CB 0.178 40.998 40.800 0.034 0.000 1.145 35 D HN 0.716 nan 8.370 nan 0.000 1.293 36 D N -0.570 119.829 120.400 -0.002 0.000 2.498 36 D HA 0.093 4.722 4.640 -0.018 0.000 0.223 36 D C 0.782 177.084 176.300 0.003 0.000 1.125 36 D CA 0.157 54.153 54.000 -0.006 0.000 0.835 36 D CB 0.413 41.206 40.800 -0.012 0.000 1.086 36 D HN 0.062 nan 8.370 nan 0.000 0.510 37 R N 1.132 121.634 120.500 0.002 0.000 3.026 37 R HA 0.289 4.619 4.340 -0.018 0.000 0.317 37 R C 0.932 177.227 176.300 -0.009 0.000 1.278 37 R CA -0.188 55.905 56.100 -0.011 0.000 1.407 37 R CB -0.163 30.116 30.300 -0.036 0.000 1.368 37 R HN -0.256 nan 8.270 nan 0.000 0.612 38 R N 0.852 121.396 120.500 0.072 0.000 2.078 38 R HA 0.033 4.362 4.340 -0.018 0.000 0.224 38 R C -0.174 176.153 176.300 0.045 0.000 1.149 38 R CA 1.081 57.301 56.100 0.199 0.000 0.916 38 R CB -0.260 30.321 30.300 0.468 0.000 0.821 38 R HN 0.537 nan 8.270 nan 0.000 0.434 39 Q N -0.205 119.675 119.800 0.134 0.000 2.430 39 Q HA -0.214 4.115 4.340 -0.018 0.000 0.365 39 Q C -1.268 174.670 176.000 -0.103 0.000 1.399 39 Q CA 0.762 56.575 55.803 0.017 0.000 1.050 39 Q CB -1.865 26.815 28.738 -0.096 0.000 1.201 39 Q HN 0.269 nan 8.270 nan 0.000 0.320 40 W N 1.312 122.570 121.300 -0.071 0.000 2.570 40 W HA 0.602 5.215 4.660 -0.079 0.000 0.337 40 W C 0.192 176.856 176.519 0.241 0.000 1.067 40 W CA -0.310 57.045 57.345 0.016 0.000 1.229 40 W CB 0.757 30.307 29.460 0.150 0.000 1.355 40 W HN 0.310 nan 8.180 nan 0.000 0.555 41 W N 1.362 122.885 121.300 0.373 0.000 2.647 41 W HA 0.427 5.048 4.660 -0.065 0.000 0.353 41 W C -0.370 176.233 176.519 0.141 0.000 1.080 41 W CA -2.219 55.260 57.345 0.223 0.000 1.208 41 W CB 1.156 30.670 29.460 0.090 0.000 1.396 41 W HN 0.076 nan 8.180 nan 0.000 0.573 42 K N 2.128 122.631 120.400 0.171 0.000 2.268 42 K HA 0.406 4.715 4.320 -0.018 0.000 0.276 42 K C -0.467 176.082 176.600 -0.086 0.000 1.080 42 K CA -0.182 55.951 56.287 -0.257 0.000 0.910 42 K CB 0.358 32.642 32.500 -0.360 0.000 1.163 42 K HN 0.298 nan 8.250 nan 0.000 0.465 43 V N 0.958 120.839 119.914 -0.056 0.000 2.994 43 V HA 0.654 4.763 4.120 -0.018 0.000 0.318 43 V C -0.697 175.379 176.094 -0.031 0.000 1.085 43 V CA -1.037 61.263 62.300 -0.000 0.000 0.998 43 V CB 1.786 33.655 31.823 0.077 0.000 1.063 43 V HN 0.761 nan 8.190 nan 0.000 0.447 44 R N 2.251 122.742 120.500 -0.015 0.000 2.534 44 R HA 0.439 4.768 4.340 -0.018 0.000 0.301 44 R C -0.643 175.657 176.300 -0.001 0.000 0.961 44 R CA -0.714 55.377 56.100 -0.015 0.000 0.871 44 R CB 1.469 31.755 30.300 -0.023 0.000 1.170 44 R HN 0.950 nan 8.270 nan 0.000 0.446 45 N N 1.368 120.069 118.700 0.003 0.000 2.453 45 N HA 0.044 4.774 4.740 -0.018 0.000 0.253 45 N C 0.379 175.892 175.510 0.005 0.000 1.252 45 N CA 0.290 53.345 53.050 0.008 0.000 0.917 45 N CB 1.424 39.917 38.487 0.010 0.000 1.117 45 N HN 0.723 nan 8.380 nan 0.000 0.442 46 A N 0.815 123.639 122.820 0.006 0.000 2.252 46 A HA 0.005 4.314 4.320 -0.018 0.000 0.207 46 A C 1.608 179.194 177.584 0.004 0.000 1.194 46 A CA 0.588 52.628 52.037 0.004 0.000 0.809 46 A CB -0.177 18.826 19.000 0.005 0.000 0.814 46 A HN 0.519 nan 8.150 nan 0.000 0.482 47 S N -2.557 113.146 115.700 0.005 0.000 2.559 47 S HA 0.414 4.873 4.470 -0.018 0.000 0.226 47 S C 1.312 175.914 174.600 0.004 0.000 1.030 47 S CA 1.195 59.398 58.200 0.005 0.000 0.956 47 S CB 0.167 63.372 63.200 0.008 0.000 0.900 47 S HN 1.512 nan 8.310 nan 0.000 0.510 48 G N 1.207 110.008 108.800 0.002 0.000 2.307 48 G HA2 -0.167 3.782 3.960 -0.018 0.000 0.210 48 G HA3 -0.167 3.782 3.960 -0.018 0.000 0.210 48 G C -0.470 174.430 174.900 -0.001 0.000 1.005 48 G CA -0.061 45.039 45.100 -0.000 0.000 0.634 48 G HN 0.525 nan 8.290 nan 0.000 0.496 49 D N 1.019 121.422 120.400 0.004 0.000 2.449 49 D HA 0.490 5.120 4.640 -0.018 0.000 0.236 49 D C 0.231 176.530 176.300 -0.002 0.000 1.149 49 D CA 1.101 55.104 54.000 0.006 0.000 0.878 49 D CB 1.432 42.241 40.800 0.014 0.000 1.198 49 D HN 0.212 nan 8.370 nan 0.000 0.446 50 S N -0.815 114.880 115.700 -0.008 0.000 2.536 50 S HA 0.792 5.251 4.470 -0.018 0.000 0.287 50 S C -0.178 174.395 174.600 -0.044 0.000 1.101 50 S CA -0.270 57.908 58.200 -0.037 0.000 0.950 50 S CB 1.680 64.849 63.200 -0.052 0.000 1.056 50 S HN 0.633 nan 8.310 nan 0.000 0.481 51 G N 1.780 110.520 108.800 -0.099 0.000 2.427 51 G HA2 0.529 4.478 3.960 -0.018 0.000 0.306 51 G HA3 0.529 4.478 3.960 -0.018 0.000 0.306 51 G C -2.150 172.626 174.900 -0.206 0.000 1.280 51 G CA -0.629 44.420 45.100 -0.085 0.000 0.837 51 G HN 0.508 nan 8.290 nan 0.000 0.482 52 F N -0.142 119.920 119.950 0.186 0.000 2.443 52 F HA 0.736 5.310 4.527 0.077 0.000 0.335 52 F C 0.307 176.469 175.800 0.603 0.000 1.104 52 F CA -0.616 57.603 58.000 0.364 0.000 1.013 52 F CB 2.448 41.569 39.000 0.201 0.000 1.136 52 F HN 0.234 nan 8.300 nan 0.000 0.470 53 V N 3.128 123.456 119.914 0.690 0.000 2.888 53 V HA 0.411 4.520 4.120 -0.018 0.000 0.309 53 V C -2.491 173.425 176.094 -0.298 0.000 1.114 53 V CA -2.186 60.219 62.300 0.175 0.000 0.940 53 V CB 2.448 34.329 31.823 0.096 0.000 1.021 53 V HN 0.448 nan 8.190 nan 0.000 0.426 54 P HA 0.161 nan 4.420 nan 0.000 0.271 54 P C 0.628 177.571 177.300 -0.596 0.000 1.233 54 P CA -0.035 62.490 63.100 -0.957 0.000 0.764 54 P CB 0.160 31.324 31.700 -0.894 0.000 0.825 55 N N 3.849 122.119 118.700 -0.718 0.000 2.289 55 N HA -0.225 4.504 4.740 -0.018 0.000 0.184 55 N C 0.918 176.103 175.510 -0.541 0.000 1.016 55 N CA 0.730 53.259 53.050 -0.868 0.000 0.872 55 N CB -0.629 36.770 38.487 -1.813 0.000 0.973 55 N HN 0.309 nan 8.380 nan 0.000 0.433 56 N N 2.409 120.859 118.700 -0.417 0.000 2.430 56 N HA -0.175 4.555 4.740 -0.018 0.000 0.186 56 N C 1.608 177.000 175.510 -0.196 0.000 1.032 56 N CA 1.161 54.051 53.050 -0.266 0.000 0.893 56 N CB -0.567 37.789 38.487 -0.218 0.000 0.957 56 N HN 0.735 nan 8.380 nan 0.000 0.442 57 I N -3.445 117.000 120.570 -0.209 0.000 3.941 57 I HA 0.371 4.530 4.170 -0.018 0.000 0.335 57 I C -0.683 175.375 176.117 -0.098 0.000 1.402 57 I CA -0.411 60.807 61.300 -0.136 0.000 1.112 57 I CB 0.021 37.942 38.000 -0.132 0.000 1.043 57 I HN -0.143 nan 8.210 nan 0.000 0.395 58 L N 1.740 122.896 121.223 -0.111 0.000 2.325 58 L HA 0.504 4.833 4.340 -0.018 0.000 0.281 58 L C -1.218 175.679 176.870 0.045 0.000 1.004 58 L CA -0.373 54.459 54.840 -0.014 0.000 0.823 58 L CB 1.740 43.825 42.059 0.043 0.000 1.236 58 L HN 0.021 nan 8.230 nan 0.000 0.415 59 D N 3.531 123.969 120.400 0.063 0.000 2.274 59 D HA 0.332 4.961 4.640 -0.018 0.000 0.239 59 D C -0.061 176.303 176.300 0.106 0.000 1.104 59 D CA -0.351 53.692 54.000 0.071 0.000 0.840 59 D CB 1.304 42.125 40.800 0.036 0.000 1.100 59 D HN 0.138 nan 8.370 nan 0.000 0.477 60 I N 3.508 124.156 120.570 0.129 0.000 2.618 60 I HA 0.024 4.183 4.170 -0.018 0.000 0.284 60 I C 0.602 176.749 176.117 0.049 0.000 1.146 60 I CA 0.131 61.491 61.300 0.099 0.000 1.425 60 I CB 0.169 38.224 38.000 0.092 0.000 1.383 60 I HN 0.356 nan 8.210 nan 0.000 0.562 61 M N 7.846 127.464 119.600 0.030 0.000 2.216 61 M HA 0.392 4.862 4.480 -0.018 0.000 0.356 61 M C 0.286 176.589 176.300 0.005 0.000 1.205 61 M CA -0.231 55.079 55.300 0.016 0.000 1.122 61 M CB 1.216 33.822 32.600 0.010 0.000 1.571 61 M HN 0.563 nan 8.290 nan 0.000 0.464 62 R N 1.124 121.627 120.500 0.005 0.000 2.734 62 R HA 0.427 4.756 4.340 -0.018 0.000 0.271 62 R C -1.504 174.797 176.300 0.000 0.000 1.021 62 R CA -0.619 55.481 56.100 -0.000 0.000 0.893 62 R CB 1.142 31.443 30.300 0.002 0.000 1.244 62 R HN 0.534 nan 8.270 nan 0.000 0.464 63 T N 3.946 118.498 114.554 -0.003 0.000 2.817 63 T HA 0.126 4.465 4.350 -0.018 0.000 0.295 63 T C -1.395 173.305 174.700 -0.000 0.000 0.958 63 T CA -0.803 61.296 62.100 -0.002 0.000 1.157 63 T CB 0.844 69.709 68.868 -0.004 0.000 0.898 63 T HN 0.442 nan 8.240 nan 0.000 0.536 64 P HA -0.254 nan 4.420 nan 0.000 0.222 64 P C 0.063 177.363 177.300 0.001 0.000 0.821 64 P CA 1.328 64.428 63.100 0.001 0.000 1.062 64 P CB 0.095 31.795 31.700 0.001 0.000 0.720 65 E N 0.000 120.200 120.200 0.000 0.000 2.725 65 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 65 E CA 0.000 56.400 56.400 0.000 0.000 0.976 65 E CB 0.000 29.701 29.700 0.001 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440