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 1i07_1_A DATA FIRST_RESID 6 DATA SEQUENCE KKYAKSKYDF VARNSSELSV MKDDVLEILD DRRQWWKVRN ASGDSGFVPN DATA SEQUENCE NILDIMRTP 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 0.000 176.415 176.600 -0.308 0.000 0.988 6 K CA 0.000 56.141 56.287 -0.244 0.000 0.838 6 K CB 0.000 32.310 32.500 -0.317 0.000 1.064 7 K N 2.145 122.319 120.400 -0.377 0.000 2.185 7 K HA 0.618 3.560 4.320 -2.297 0.000 0.269 7 K C -1.373 175.011 176.600 -0.359 0.000 0.987 7 K CA -0.316 55.828 56.287 -0.239 0.000 0.865 7 K CB 0.569 32.991 32.500 -0.130 0.000 1.090 7 K HN 0.469 nan 8.250 nan 0.000 0.450 8 Y N 0.948 121.244 120.300 -0.006 0.000 2.536 8 Y HA 0.744 3.916 4.550 -2.296 0.000 0.347 8 Y C -0.180 175.715 175.900 -0.009 0.000 1.000 8 Y CA -0.938 57.157 58.100 -0.008 0.000 1.051 8 Y CB 2.465 40.920 38.460 -0.008 0.000 1.259 8 Y HN 0.626 nan 8.280 nan 0.000 0.468 9 A N 1.963 124.888 122.820 0.176 0.000 2.515 9 A HA 0.791 3.733 4.320 -2.297 0.000 0.296 9 A C -1.598 176.026 177.584 0.067 0.000 1.094 9 A CA -0.999 51.090 52.037 0.087 0.000 0.718 9 A CB 2.000 21.029 19.000 0.048 0.000 1.307 9 A HN 0.662 nan 8.150 nan 0.000 0.408 10 K N 0.706 121.126 120.400 0.033 0.000 2.292 10 K HA 0.540 3.482 4.320 -2.297 0.000 0.257 10 K C -0.405 176.198 176.600 0.005 0.000 0.940 10 K CA -0.244 56.050 56.287 0.012 0.000 0.811 10 K CB 1.606 34.101 32.500 -0.008 0.000 1.120 10 K HN 0.673 nan 8.250 nan 0.000 0.428 11 S N 2.753 118.458 115.700 0.008 0.000 2.549 11 S HA 0.068 3.160 4.470 -2.297 0.000 0.279 11 S C 0.775 175.356 174.600 -0.032 0.000 1.321 11 S CA -0.126 58.084 58.200 0.016 0.000 1.054 11 S CB 0.834 64.062 63.200 0.047 0.000 0.899 11 S HN 0.782 nan 8.310 nan 0.000 0.497 12 K N 2.999 123.362 120.400 -0.062 0.000 2.323 12 K HA 0.144 3.086 4.320 -2.297 0.000 0.197 12 K C -0.723 175.551 176.600 -0.543 0.000 1.043 12 K CA 0.556 56.667 56.287 -0.293 0.000 0.997 12 K CB 0.193 32.499 32.500 -0.324 0.000 0.807 12 K HN 0.710 nan 8.250 nan 0.000 0.497 13 Y N -0.105 120.221 120.300 0.043 0.000 2.669 13 Y HA 0.264 3.434 4.550 -2.301 0.000 0.335 13 Y C -0.490 175.457 175.900 0.079 0.000 1.116 13 Y CA -1.490 56.643 58.100 0.055 0.000 1.081 13 Y CB 0.998 39.495 38.460 0.062 0.000 1.297 13 Y HN -0.138 nan 8.280 nan 0.000 0.484 14 D N 0.672 121.232 120.400 0.267 0.000 2.329 14 D HA 0.295 3.557 4.640 -2.297 0.000 0.246 14 D C -1.357 175.100 176.300 0.262 0.000 1.111 14 D CA 0.259 54.374 54.000 0.193 0.000 0.941 14 D CB 1.331 42.202 40.800 0.118 0.000 1.169 14 D HN 0.335 nan 8.370 nan 0.000 0.441 15 F N 0.789 120.776 119.950 0.062 0.000 2.607 15 F HA 0.313 3.465 4.527 -2.292 0.000 0.322 15 F C -1.633 174.187 175.800 0.033 0.000 1.176 15 F CA -0.765 57.264 58.000 0.048 0.000 0.977 15 F CB 1.201 40.230 39.000 0.048 0.000 1.242 15 F HN 0.021 nan 8.300 nan 0.000 0.465 16 V N 6.299 125.754 119.914 -0.765 0.000 2.350 16 V HA 0.688 3.430 4.120 -2.297 0.000 0.276 16 V C 0.460 176.024 176.094 -0.883 0.000 1.028 16 V CA -0.571 61.370 62.300 -0.599 0.000 0.860 16 V CB 0.949 32.596 31.823 -0.293 0.000 0.990 16 V HN 1.024 nan 8.190 nan 0.000 0.453 17 A N 5.280 127.748 122.820 -0.586 0.000 2.498 17 A HA 0.359 3.301 4.320 -2.297 0.000 0.239 17 A C 1.010 178.488 177.584 -0.176 0.000 1.068 17 A CA 0.088 51.934 52.037 -0.317 0.000 0.766 17 A CB 0.081 19.041 19.000 -0.066 0.000 1.003 17 A HN 0.911 nan 8.150 nan 0.000 0.497 18 R N 0.468 120.929 120.500 -0.066 0.000 2.437 18 R HA 0.144 3.106 4.340 -2.297 0.000 0.257 18 R C -0.114 176.199 176.300 0.022 0.000 0.927 18 R CA 0.180 56.266 56.100 -0.024 0.000 1.078 18 R CB 0.282 30.581 30.300 -0.002 0.000 1.161 18 R HN 0.845 nan 8.270 nan 0.000 0.529 19 N N -1.110 117.627 118.700 0.061 0.000 2.329 19 N HA 0.017 3.379 4.740 -2.297 0.000 0.282 19 N C 0.522 176.081 175.510 0.081 0.000 1.198 19 N CA -0.335 52.763 53.050 0.078 0.000 0.790 19 N CB 1.716 40.279 38.487 0.126 0.000 1.579 19 N HN -0.111 nan 8.380 nan 0.000 0.475 20 S N -0.201 115.538 115.700 0.064 0.000 2.507 20 S HA -0.048 3.044 4.470 -2.297 0.000 0.235 20 S C 1.004 175.643 174.600 0.066 0.000 0.988 20 S CA 0.825 59.056 58.200 0.052 0.000 0.944 20 S CB -0.154 63.068 63.200 0.036 0.000 0.762 20 S HN 0.401 nan 8.310 nan 0.000 0.526 21 S N 1.046 116.817 115.700 0.119 0.000 2.524 21 S HA 0.195 3.287 4.470 -2.297 0.000 0.216 21 S C 0.397 175.041 174.600 0.074 0.000 0.987 21 S CA -0.120 58.156 58.200 0.126 0.000 0.909 21 S CB 0.059 63.428 63.200 0.282 0.000 0.781 21 S HN 0.645 nan 8.310 nan 0.000 0.521 22 E N 0.864 121.151 120.200 0.144 0.000 2.283 22 E HA 0.372 3.344 4.350 -2.297 0.000 0.271 22 E C -0.974 175.694 176.600 0.113 0.000 1.031 22 E CA -0.296 56.195 56.400 0.152 0.000 0.868 22 E CB 1.071 30.962 29.700 0.318 0.000 1.094 22 E HN 0.101 nan 8.360 nan 0.000 0.401 23 L N 2.096 123.404 121.223 0.143 0.000 2.305 23 L HA 0.292 3.254 4.340 -2.297 0.000 0.284 23 L C -0.569 176.425 176.870 0.207 0.000 1.013 23 L CA -0.392 54.513 54.840 0.108 0.000 0.819 23 L CB 1.683 43.764 42.059 0.038 0.000 1.227 23 L HN 0.531 nan 8.230 nan 0.000 0.417 24 S N 3.071 118.831 115.700 0.099 0.000 2.549 24 S HA 0.396 3.488 4.470 -2.297 0.000 0.279 24 S C -0.237 174.434 174.600 0.118 0.000 1.321 24 S CA -0.470 57.768 58.200 0.063 0.000 1.054 24 S CB 1.167 64.350 63.200 -0.029 0.000 0.899 24 S HN 0.485 nan 8.310 nan 0.000 0.497 25 V N 1.572 121.588 119.914 0.170 0.000 3.078 25 V HA 0.717 3.459 4.120 -2.297 0.000 0.311 25 V C -0.926 175.236 176.094 0.113 0.000 1.138 25 V CA -1.121 61.260 62.300 0.135 0.000 1.007 25 V CB 2.110 34.022 31.823 0.149 0.000 1.045 25 V HN 0.647 nan 8.190 nan 0.000 0.432 26 M N 2.320 121.966 119.600 0.076 0.000 2.578 26 M HA 0.520 3.622 4.480 -2.297 0.000 0.321 26 M C -0.221 176.110 176.300 0.053 0.000 1.182 26 M CA -0.709 54.627 55.300 0.061 0.000 0.965 26 M CB 1.716 34.337 32.600 0.035 0.000 1.694 26 M HN 0.975 nan 8.290 nan 0.000 0.461 27 K N 1.671 122.099 120.400 0.046 0.000 2.524 27 K HA -0.087 2.855 4.320 -2.297 0.000 0.279 27 K C -0.425 176.169 176.600 -0.010 0.000 0.993 27 K CA 0.852 57.144 56.287 0.008 0.000 1.030 27 K CB 0.319 32.811 32.500 -0.014 0.000 0.891 27 K HN 0.669 nan 8.250 nan 0.000 0.488 28 D N 1.090 121.474 120.400 -0.027 0.000 2.876 28 D HA -0.159 3.103 4.640 -2.297 0.000 0.196 28 D C -0.774 175.517 176.300 -0.015 0.000 1.014 28 D CA 1.086 55.069 54.000 -0.028 0.000 1.012 28 D CB -0.746 40.036 40.800 -0.030 0.000 1.080 28 D HN 0.649 nan 8.370 nan 0.000 0.438 29 D N 0.274 120.675 120.400 0.001 0.000 2.414 29 D HA 0.239 3.501 4.640 -2.297 0.000 0.242 29 D C 0.337 176.641 176.300 0.008 0.000 1.129 29 D CA 0.074 54.078 54.000 0.008 0.000 0.885 29 D CB 1.172 41.988 40.800 0.026 0.000 1.198 29 D HN -0.142 nan 8.370 nan 0.000 0.437 30 V N 4.260 124.174 119.914 0.001 0.000 2.383 30 V HA 0.235 2.977 4.120 -2.297 0.000 0.275 30 V C -0.049 176.086 176.094 0.068 0.000 1.036 30 V CA -0.677 61.627 62.300 0.007 0.000 0.889 30 V CB 1.059 32.837 31.823 -0.074 0.000 0.985 30 V HN 0.288 nan 8.190 nan 0.000 0.459 31 L N 4.024 125.317 121.223 0.116 0.000 2.342 31 L HA 0.588 3.550 4.340 -2.297 0.000 0.271 31 L C 0.094 177.089 176.870 0.208 0.000 1.008 31 L CA -0.442 54.476 54.840 0.129 0.000 0.818 31 L CB 1.811 43.904 42.059 0.057 0.000 1.296 31 L HN 0.667 nan 8.230 nan 0.000 0.427 32 E N 2.192 122.470 120.200 0.130 0.000 2.200 32 E HA 0.384 3.356 4.350 -2.297 0.000 0.283 32 E C -0.839 175.708 176.600 -0.089 0.000 1.015 32 E CA -0.518 55.839 56.400 -0.072 0.000 0.819 32 E CB 1.058 30.684 29.700 -0.123 0.000 1.081 32 E HN 0.424 nan 8.360 nan 0.000 0.397 33 I N 6.024 126.521 120.570 -0.122 0.000 2.371 33 I HA 0.174 2.966 4.170 -2.297 0.000 0.290 33 I C 0.057 176.125 176.117 -0.082 0.000 1.028 33 I CA -0.373 60.881 61.300 -0.078 0.000 1.345 33 I CB 0.536 38.505 38.000 -0.052 0.000 1.407 33 I HN 0.376 nan 8.210 nan 0.000 0.501 34 L N 4.887 126.076 121.223 -0.056 0.000 2.365 34 L HA 0.434 3.396 4.340 -2.297 0.000 0.267 34 L C 0.137 177.021 176.870 0.023 0.000 1.033 34 L CA -0.614 54.206 54.840 -0.034 0.000 0.802 34 L CB 0.698 42.731 42.059 -0.044 0.000 1.267 34 L HN 0.601 nan 8.230 nan 0.000 0.457 35 D N 0.193 120.619 120.400 0.043 0.000 2.800 35 D HA -0.183 3.079 4.640 -2.297 0.000 0.232 35 D C -0.605 175.724 176.300 0.049 0.000 1.137 35 D CA 0.861 54.913 54.000 0.087 0.000 0.718 35 D CB -0.963 39.974 40.800 0.229 0.000 1.084 35 D HN 0.717 nan 8.370 nan 0.000 0.432 36 D N -0.396 120.011 120.400 0.011 0.000 2.701 36 D HA -0.276 2.986 4.640 -2.297 0.000 0.235 36 D C 0.296 176.597 176.300 0.001 0.000 1.155 36 D CA 1.404 55.401 54.000 -0.006 0.000 0.649 36 D CB -0.528 40.264 40.800 -0.013 0.000 1.050 36 D HN 0.682 nan 8.370 nan 0.000 0.425 37 R N -2.490 118.021 120.500 0.018 0.000 3.770 37 R HA -0.258 2.704 4.340 -2.297 0.000 0.305 37 R C 0.776 177.099 176.300 0.038 0.000 1.184 37 R CA 1.159 57.276 56.100 0.028 0.000 0.823 37 R CB -1.751 28.553 30.300 0.006 0.000 1.285 37 R HN 0.427 nan 8.270 nan 0.000 0.499 38 R N 1.971 122.503 120.500 0.053 0.000 2.698 38 R HA -0.018 2.944 4.340 -2.297 0.000 0.266 38 R C 0.028 176.337 176.300 0.014 0.000 1.026 38 R CA 0.369 56.449 56.100 -0.034 0.000 1.102 38 R CB 0.610 30.841 30.300 -0.116 0.000 0.978 38 R HN 0.022 nan 8.270 nan 0.000 0.436 39 Q N 3.162 122.883 119.800 -0.131 0.000 2.243 39 Q HA 0.171 3.132 4.340 -2.297 0.000 0.252 39 Q C -1.133 174.742 176.000 -0.208 0.000 0.909 39 Q CA 0.041 55.805 55.803 -0.066 0.000 0.922 39 Q CB 1.337 29.991 28.738 -0.140 0.000 1.215 39 Q HN 0.480 nan 8.270 nan 0.000 0.427 40 W N 0.988 122.237 121.300 -0.086 0.000 2.799 40 W HA 0.510 4.003 4.660 -1.946 0.000 0.349 40 W C -0.683 175.951 176.519 0.192 0.000 1.100 40 W CA -0.500 56.852 57.345 0.011 0.000 1.174 40 W CB 1.060 30.587 29.460 0.111 0.000 1.427 40 W HN 0.463 nan 8.180 nan 0.000 0.547 41 W N 1.486 123.022 121.300 0.394 0.000 2.781 41 W HA 0.461 3.722 4.660 -2.331 0.000 0.345 41 W C -0.336 176.325 176.519 0.236 0.000 1.085 41 W CA -2.189 55.313 57.345 0.261 0.000 1.198 41 W CB 1.673 31.207 29.460 0.123 0.000 1.423 41 W HN 0.085 nan 8.180 nan 0.000 0.532 42 K N 2.219 122.794 120.400 0.293 0.000 2.234 42 K HA 0.511 3.453 4.320 -2.297 0.000 0.282 42 K C -0.479 176.083 176.600 -0.063 0.000 1.039 42 K CA -0.167 56.020 56.287 -0.166 0.000 0.928 42 K CB 0.895 33.273 32.500 -0.204 0.000 1.039 42 K HN 0.333 nan 8.250 nan 0.000 0.470 43 V N 0.643 120.494 119.914 -0.104 0.000 3.160 43 V HA 0.667 3.409 4.120 -2.297 0.000 0.310 43 V C -1.323 174.732 176.094 -0.064 0.000 1.181 43 V CA -1.230 61.048 62.300 -0.037 0.000 1.047 43 V CB 1.897 33.751 31.823 0.051 0.000 1.068 43 V HN 0.881 nan 8.190 nan 0.000 0.441 44 R N 1.928 122.405 120.500 -0.038 0.000 2.532 44 R HA 0.510 3.472 4.340 -2.297 0.000 0.297 44 R C -0.684 175.608 176.300 -0.013 0.000 0.984 44 R CA -0.433 55.647 56.100 -0.033 0.000 0.884 44 R CB 1.546 31.823 30.300 -0.038 0.000 1.182 44 R HN 1.097 nan 8.270 nan 0.000 0.442 45 N N 3.101 121.798 118.700 -0.005 0.000 2.364 45 N HA 0.133 3.495 4.740 -2.297 0.000 0.264 45 N C 0.851 176.361 175.510 0.001 0.000 1.263 45 N CA 0.050 53.102 53.050 0.005 0.000 0.959 45 N CB 0.341 38.836 38.487 0.013 0.000 1.204 45 N HN 0.515 nan 8.380 nan 0.000 0.550 46 A N -0.577 122.246 122.820 0.004 0.000 1.978 46 A HA -0.169 2.773 4.320 -2.297 0.000 0.220 46 A C 2.087 179.672 177.584 0.001 0.000 1.170 46 A CA 2.043 54.081 52.037 0.002 0.000 0.636 46 A CB -1.231 17.771 19.000 0.005 0.000 0.810 46 A HN 0.760 nan 8.150 nan 0.000 0.448 47 S N -1.728 113.974 115.700 0.003 0.000 2.561 47 S HA 0.276 3.368 4.470 -2.297 0.000 0.225 47 S C 1.443 176.043 174.600 -0.001 0.000 0.977 47 S CA 1.388 59.590 58.200 0.002 0.000 0.926 47 S CB -0.445 62.759 63.200 0.006 0.000 0.769 47 S HN 1.856 nan 8.310 nan 0.000 0.533 48 G N 0.654 109.452 108.800 -0.004 0.000 2.175 48 G HA2 -0.183 2.399 3.960 -2.297 0.000 0.244 48 G HA3 -0.183 2.399 3.960 -2.297 0.000 0.244 48 G C -0.347 174.547 174.900 -0.010 0.000 0.982 48 G CA 0.148 45.243 45.100 -0.008 0.000 0.641 48 G HN 0.564 nan 8.290 nan 0.000 0.527 49 D N 0.660 121.056 120.400 -0.007 0.000 2.372 49 D HA 0.510 3.772 4.640 -2.297 0.000 0.243 49 D C 0.347 176.634 176.300 -0.022 0.000 1.121 49 D CA 0.665 54.660 54.000 -0.008 0.000 0.898 49 D CB 1.603 42.404 40.800 0.002 0.000 1.202 49 D HN 0.171 nan 8.370 nan 0.000 0.428 50 S N -0.278 115.401 115.700 -0.034 0.000 2.608 50 S HA 0.793 3.885 4.470 -2.297 0.000 0.291 50 S C -0.075 174.467 174.600 -0.096 0.000 1.146 50 S CA -0.275 57.880 58.200 -0.075 0.000 1.043 50 S CB 1.266 64.416 63.200 -0.083 0.000 1.037 50 S HN 0.588 nan 8.310 nan 0.000 0.520 51 G N 1.748 110.435 108.800 -0.188 0.000 2.430 51 G HA2 0.518 3.100 3.960 -2.297 0.000 0.300 51 G HA3 0.518 3.100 3.960 -2.297 0.000 0.300 51 G C -2.158 172.525 174.900 -0.362 0.000 1.330 51 G CA -0.711 44.274 45.100 -0.192 0.000 0.813 51 G HN 0.532 nan 8.290 nan 0.000 0.487 52 F N -0.162 119.878 119.950 0.151 0.000 2.458 52 F HA 0.735 5.071 4.527 -0.318 0.000 0.336 52 F C 0.299 176.365 175.800 0.443 0.000 1.114 52 F CA -0.692 57.467 58.000 0.266 0.000 0.987 52 F CB 2.507 41.583 39.000 0.127 0.000 1.130 52 F HN 0.268 nan 8.300 nan 0.000 0.458 53 V N 3.497 123.794 119.914 0.639 0.000 2.925 53 V HA 0.462 3.204 4.120 -2.297 0.000 0.311 53 V C -2.457 173.681 176.094 0.074 0.000 1.104 53 V CA -2.415 60.109 62.300 0.374 0.000 0.954 53 V CB 2.494 34.430 31.823 0.189 0.000 1.022 53 V HN 0.458 nan 8.190 nan 0.000 0.427 54 P HA 0.142 nan 4.420 nan 0.000 0.268 54 P C 0.061 177.067 177.300 -0.491 0.000 1.205 54 P CA -0.068 62.530 63.100 -0.837 0.000 0.771 54 P CB 0.411 31.583 31.700 -0.880 0.000 0.858 55 N N 1.954 120.276 118.700 -0.629 0.000 2.467 55 N HA -0.123 3.239 4.740 -2.297 0.000 0.184 55 N C 0.622 175.789 175.510 -0.571 0.000 1.106 55 N CA 0.648 53.200 53.050 -0.831 0.000 0.892 55 N CB -1.196 36.200 38.487 -1.819 0.000 0.969 55 N HN 0.480 nan 8.380 nan 0.000 0.454 56 N N 0.598 119.046 118.700 -0.420 0.000 2.383 56 N HA 0.016 3.378 4.740 -2.297 0.000 0.192 56 N C 0.902 176.296 175.510 -0.193 0.000 1.141 56 N CA 0.056 52.938 53.050 -0.279 0.000 0.851 56 N CB -0.150 38.194 38.487 -0.239 0.000 0.976 56 N HN 0.517 nan 8.380 nan 0.000 0.465 57 I N -3.100 117.360 120.570 -0.183 0.000 4.025 57 I HA 0.348 3.140 4.170 -2.297 0.000 0.336 57 I C -0.548 175.533 176.117 -0.060 0.000 1.390 57 I CA -0.519 60.715 61.300 -0.111 0.000 1.099 57 I CB 0.209 38.144 38.000 -0.107 0.000 1.049 57 I HN -0.055 nan 8.210 nan 0.000 0.394 58 L N 1.717 122.907 121.223 -0.054 0.000 2.331 58 L HA 0.590 3.552 4.340 -2.297 0.000 0.275 58 L C -0.991 175.910 176.870 0.052 0.000 1.022 58 L CA -0.620 54.239 54.840 0.032 0.000 0.812 58 L CB 1.531 43.667 42.059 0.129 0.000 1.257 58 L HN 0.023 nan 8.230 nan 0.000 0.435 59 D N 2.883 123.322 120.400 0.064 0.000 2.344 59 D HA 0.369 3.631 4.640 -2.297 0.000 0.239 59 D C 0.076 176.426 176.300 0.083 0.000 1.064 59 D CA -0.427 53.609 54.000 0.060 0.000 0.829 59 D CB 2.172 42.992 40.800 0.033 0.000 1.129 59 D HN 0.108 nan 8.370 nan 0.000 0.506 60 I N 1.657 122.287 120.570 0.100 0.000 2.813 60 I HA 0.045 2.837 4.170 -2.297 0.000 0.287 60 I C 0.554 176.698 176.117 0.044 0.000 1.196 60 I CA 0.176 61.526 61.300 0.083 0.000 1.421 60 I CB 0.256 38.305 38.000 0.082 0.000 1.365 60 I HN 0.332 nan 8.210 nan 0.000 0.591 61 M N 6.176 125.792 119.600 0.026 0.000 2.464 61 M HA 0.483 3.585 4.480 -2.297 0.000 0.308 61 M C -0.854 175.448 176.300 0.004 0.000 1.127 61 M CA -0.131 55.178 55.300 0.015 0.000 0.913 61 M CB 1.928 34.535 32.600 0.012 0.000 1.689 61 M HN 0.454 nan 8.290 nan 0.000 0.445 62 R N 0.517 121.019 120.500 0.004 0.000 2.740 62 R HA 0.686 3.648 4.340 -2.297 0.000 0.273 62 R C -1.147 175.152 176.300 -0.001 0.000 0.998 62 R CA -1.003 55.096 56.100 -0.001 0.000 0.900 62 R CB 2.111 32.411 30.300 -0.000 0.000 1.223 62 R HN 0.743 nan 8.270 nan 0.000 0.466 63 T N -0.246 114.305 114.554 -0.004 0.000 2.829 63 T HA 0.509 3.481 4.350 -2.297 0.000 0.282 63 T C -1.423 173.276 174.700 -0.003 0.000 0.990 63 T CA -1.302 60.797 62.100 -0.003 0.000 1.028 63 T CB 0.976 69.841 68.868 -0.005 0.000 0.951 63 T HN 0.270 nan 8.240 nan 0.000 0.460 64 P HA 0.000 nan 4.420 nan 0.000 0.000 64 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 64 P CB 0.000 31.700 31.700 -0.000 0.000 0.000