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 3m20_1_C DATA FIRST_RESID 1 DATA SEQUENCE PVLIVYGPKL DVGKKREFVE RLTSVAAEIY GMDRSAITIL IHEPPAENVG DATA SEQUENCE VGGKLIAD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.166 177.300 -0.223 0.000 1.155 1 P CA 0.000 62.862 63.100 -0.396 0.000 0.800 1 P CB 0.000 31.231 31.700 -0.782 0.000 0.726 2 V N 0.951 120.766 119.914 -0.166 0.000 2.876 2 V HA 0.660 4.717 4.120 -0.106 0.000 0.312 2 V C -1.227 174.822 176.094 -0.076 0.000 1.085 2 V CA -0.542 61.694 62.300 -0.107 0.000 0.945 2 V CB 2.108 33.883 31.823 -0.080 0.000 1.017 2 V HN 0.392 nan 8.190 nan 0.000 0.428 3 L N 4.757 125.929 121.223 -0.084 0.000 2.406 3 L HA 0.600 4.876 4.340 -0.106 0.000 0.270 3 L C -0.737 176.071 176.870 -0.103 0.000 0.982 3 L CA 0.048 54.842 54.840 -0.077 0.000 0.843 3 L CB 1.439 43.437 42.059 -0.103 0.000 1.225 3 L HN 0.431 nan 8.230 nan 0.000 0.412 4 I N 3.744 124.282 120.570 -0.053 0.000 2.385 4 I HA 0.572 4.678 4.170 -0.106 0.000 0.294 4 I C -0.147 175.942 176.117 -0.046 0.000 0.988 4 I CA -0.503 60.753 61.300 -0.073 0.000 1.265 4 I CB 1.691 39.716 38.000 0.042 0.000 1.388 4 I HN 0.138 nan 8.210 nan 0.000 0.480 5 V N 6.417 126.238 119.914 -0.154 0.000 2.638 5 V HA 0.442 4.498 4.120 -0.106 0.000 0.306 5 V C -1.035 175.018 176.094 -0.069 0.000 1.052 5 V CA -0.826 61.442 62.300 -0.053 0.000 0.885 5 V CB 1.510 33.248 31.823 -0.142 0.000 0.999 5 V HN 0.420 nan 8.190 nan 0.000 0.424 6 Y N 1.971 122.344 120.300 0.122 0.000 2.446 6 Y HA 0.920 5.481 4.550 0.019 0.000 0.338 6 Y C 0.736 176.710 175.900 0.123 0.000 1.055 6 Y CA 0.097 58.279 58.100 0.137 0.000 1.101 6 Y CB 2.442 40.955 38.460 0.089 0.000 1.221 6 Y HN 0.930 nan 8.280 nan 0.000 0.460 7 G N 1.651 110.606 108.800 0.258 0.000 2.313 7 G HA2 0.281 4.177 3.960 -0.106 0.000 0.296 7 G HA3 0.281 4.177 3.960 -0.106 0.000 0.296 7 G C -3.330 171.648 174.900 0.131 0.000 1.356 7 G CA -1.231 43.976 45.100 0.179 0.000 0.833 7 G HN 0.339 nan 8.290 nan 0.000 0.552 8 P HA 0.203 nan 4.420 nan 0.000 0.269 8 P C -0.297 177.040 177.300 0.061 0.000 1.215 8 P CA 0.003 63.142 63.100 0.064 0.000 0.780 8 P CB 0.850 32.575 31.700 0.041 0.000 0.898 9 K N 1.458 121.887 120.400 0.049 0.000 2.489 9 K HA 0.160 4.416 4.320 -0.106 0.000 0.278 9 K C 0.002 176.621 176.600 0.032 0.000 1.000 9 K CA 0.243 56.556 56.287 0.043 0.000 1.012 9 K CB -0.027 32.493 32.500 0.033 0.000 0.903 9 K HN 0.424 nan 8.250 nan 0.000 0.485 10 L N 2.491 123.735 121.223 0.036 0.000 2.354 10 L HA 0.297 4.573 4.340 -0.106 0.000 0.264 10 L C -0.420 176.464 176.870 0.022 0.000 1.008 10 L CA -1.120 53.734 54.840 0.023 0.000 0.819 10 L CB 2.031 44.113 42.059 0.039 0.000 1.339 10 L HN 0.738 nan 8.230 nan 0.000 0.420 11 D N 0.148 120.555 120.400 0.012 0.000 2.340 11 D HA 0.237 4.814 4.640 -0.106 0.000 0.251 11 D C 0.902 177.212 176.300 0.016 0.000 1.080 11 D CA -0.740 53.267 54.000 0.011 0.000 0.971 11 D CB 1.221 42.024 40.800 0.004 0.000 1.137 11 D HN 0.138 nan 8.370 nan 0.000 0.475 12 V N 1.561 121.484 119.914 0.014 0.000 2.313 12 V HA -0.252 3.804 4.120 -0.106 0.000 0.253 12 V C 2.410 178.515 176.094 0.019 0.000 1.070 12 V CA 2.583 64.893 62.300 0.016 0.000 1.057 12 V CB -1.157 30.672 31.823 0.010 0.000 0.653 12 V HN 0.864 nan 8.190 nan 0.000 0.450 13 G N -0.553 108.255 108.800 0.012 0.000 2.422 13 G HA2 -0.217 3.679 3.960 -0.106 0.000 0.218 13 G HA3 -0.217 3.679 3.960 -0.106 0.000 0.218 13 G C 1.628 176.536 174.900 0.013 0.000 1.146 13 G CA 0.822 45.928 45.100 0.010 0.000 0.769 13 G HN 0.514 nan 8.290 nan 0.000 0.547 14 K N 0.526 120.931 120.400 0.008 0.000 2.001 14 K HA -0.025 4.232 4.320 -0.106 0.000 0.208 14 K C 2.529 179.159 176.600 0.051 0.000 1.048 14 K CA 1.166 57.450 56.287 -0.004 0.000 0.932 14 K CB -0.190 32.292 32.500 -0.030 0.000 0.715 14 K HN 0.176 nan 8.250 nan 0.000 0.437 15 K N 0.903 121.353 120.400 0.082 0.000 2.103 15 K HA -0.133 4.123 4.320 -0.106 0.000 0.207 15 K C 2.241 178.916 176.600 0.125 0.000 1.048 15 K CA 1.276 57.650 56.287 0.145 0.000 0.930 15 K CB -0.092 32.462 32.500 0.089 0.000 0.716 15 K HN 0.105 nan 8.250 nan 0.000 0.444 16 R N 0.810 121.353 120.500 0.071 0.000 2.083 16 R HA -0.141 4.135 4.340 -0.106 0.000 0.237 16 R C 2.316 178.660 176.300 0.073 0.000 1.137 16 R CA 1.410 57.543 56.100 0.054 0.000 0.951 16 R CB -0.162 30.157 30.300 0.032 0.000 0.851 16 R HN 0.280 nan 8.270 nan 0.000 0.434 17 E N -0.187 120.058 120.200 0.076 0.000 2.110 17 E HA -0.182 4.105 4.350 -0.106 0.000 0.193 17 E C 1.768 178.465 176.600 0.161 0.000 0.988 17 E CA 0.790 57.237 56.400 0.079 0.000 0.804 17 E CB -0.015 29.708 29.700 0.038 0.000 0.745 17 E HN 0.134 nan 8.360 nan 0.000 0.458 18 F N 1.257 121.204 119.950 -0.004 0.000 2.046 18 F HA -0.220 4.238 4.527 -0.114 0.000 0.297 18 F C 2.321 178.118 175.800 -0.005 0.000 1.123 18 F CA 0.918 58.916 58.000 -0.003 0.000 1.199 18 F CB -0.946 38.050 39.000 -0.007 0.000 0.972 18 F HN -0.159 nan 8.300 nan 0.000 0.474 19 V N 0.564 120.558 119.914 0.135 0.000 2.252 19 V HA -0.333 3.723 4.120 -0.106 0.000 0.249 19 V C 2.749 178.854 176.094 0.018 0.000 1.056 19 V CA 2.773 65.071 62.300 -0.004 0.000 1.022 19 V CB -1.598 30.218 31.823 -0.012 0.000 0.641 19 V HN 0.486 nan 8.190 nan 0.000 0.445 20 E N -0.148 120.080 120.200 0.046 0.000 2.038 20 E HA -0.324 3.962 4.350 -0.106 0.000 0.195 20 E C 2.241 178.870 176.600 0.048 0.000 1.000 20 E CA 1.968 58.390 56.400 0.037 0.000 0.803 20 E CB -0.661 29.062 29.700 0.038 0.000 0.750 20 E HN 0.612 nan 8.360 nan 0.000 0.448 21 R N -0.776 119.773 120.500 0.082 0.000 2.081 21 R HA 0.028 4.304 4.340 -0.106 0.000 0.235 21 R C 2.666 179.018 176.300 0.086 0.000 1.131 21 R CA 1.378 57.534 56.100 0.093 0.000 0.960 21 R CB -0.384 29.996 30.300 0.133 0.000 0.856 21 R HN 0.460 nan 8.270 nan 0.000 0.436 22 L N -0.692 120.577 121.223 0.076 0.000 2.072 22 L HA -0.118 4.158 4.340 -0.106 0.000 0.205 22 L C 2.222 179.098 176.870 0.010 0.000 1.079 22 L CA 1.254 56.106 54.840 0.021 0.000 0.752 22 L CB -0.425 41.571 42.059 -0.104 0.000 0.906 22 L HN 0.200 nan 8.230 nan 0.000 0.436 23 T N -0.989 113.565 114.554 -0.000 0.000 2.881 23 T HA -0.153 4.134 4.350 -0.106 0.000 0.270 23 T C 2.133 176.847 174.700 0.023 0.000 1.068 23 T CA 1.466 63.566 62.100 0.001 0.000 1.131 23 T CB -0.068 68.795 68.868 -0.008 0.000 0.871 23 T HN 0.258 nan 8.240 nan 0.000 0.479 24 S N 0.899 116.617 115.700 0.030 0.000 2.345 24 S HA -0.069 4.337 4.470 -0.106 0.000 0.220 24 S C 2.388 177.013 174.600 0.041 0.000 1.031 24 S CA 0.920 59.141 58.200 0.034 0.000 0.996 24 S CB -0.473 62.747 63.200 0.033 0.000 0.882 24 S HN 0.322 nan 8.310 nan 0.000 0.445 25 V N 2.300 122.241 119.914 0.045 0.000 2.287 25 V HA -0.230 3.827 4.120 -0.106 0.000 0.248 25 V C 2.636 178.770 176.094 0.066 0.000 1.053 25 V CA 1.825 64.153 62.300 0.046 0.000 1.027 25 V CB -1.334 30.518 31.823 0.048 0.000 0.646 25 V HN 0.535 nan 8.190 nan 0.000 0.447 26 A N 0.123 122.998 122.820 0.091 0.000 1.873 26 A HA -0.043 4.213 4.320 -0.106 0.000 0.215 26 A C 2.431 180.132 177.584 0.195 0.000 1.186 26 A CA 1.925 54.069 52.037 0.179 0.000 0.616 26 A CB -0.906 18.177 19.000 0.137 0.000 0.823 26 A HN 0.591 nan 8.150 nan 0.000 0.442 27 A N -0.396 122.485 122.820 0.101 0.000 2.024 27 A HA -0.173 4.083 4.320 -0.106 0.000 0.220 27 A C 1.903 179.539 177.584 0.086 0.000 1.164 27 A CA 1.750 53.835 52.037 0.080 0.000 0.643 27 A CB -0.398 18.626 19.000 0.041 0.000 0.806 27 A HN 0.687 nan 8.150 nan 0.000 0.451 28 E N -0.795 119.447 120.200 0.071 0.000 2.024 28 E HA -0.006 4.280 4.350 -0.106 0.000 0.190 28 E C 2.450 179.069 176.600 0.031 0.000 0.974 28 E CA 0.939 57.365 56.400 0.044 0.000 0.810 28 E CB -0.562 29.154 29.700 0.026 0.000 0.775 28 E HN 0.515 nan 8.360 nan 0.000 0.453 29 I N 1.038 121.611 120.570 0.005 0.000 2.113 29 I HA -0.291 3.816 4.170 -0.106 0.000 0.242 29 I C 2.198 178.223 176.117 -0.152 0.000 1.057 29 I CA 2.012 63.250 61.300 -0.103 0.000 1.314 29 I CB -1.735 36.156 38.000 -0.182 0.000 1.022 29 I HN 0.165 nan 8.210 nan 0.000 0.408 30 Y N 1.367 121.666 120.300 -0.002 0.000 2.502 30 Y HA 0.423 4.906 4.550 -0.111 0.000 0.295 30 Y C 1.959 177.857 175.900 -0.002 0.000 1.193 30 Y CA 0.371 58.469 58.100 -0.002 0.000 1.295 30 Y CB -0.633 37.825 38.460 -0.005 0.000 1.059 30 Y HN 0.616 nan 8.280 nan 0.000 0.514 31 G N 1.106 109.969 108.800 0.105 0.000 2.390 31 G HA2 -0.317 3.579 3.960 -0.106 0.000 0.299 31 G HA3 -0.317 3.579 3.960 -0.106 0.000 0.299 31 G C -0.003 174.942 174.900 0.074 0.000 1.002 31 G CA 0.285 45.425 45.100 0.067 0.000 0.979 31 G HN 0.312 nan 8.290 nan 0.000 0.513 32 M N -0.371 119.283 119.600 0.091 0.000 2.644 32 M HA 0.342 4.759 4.480 -0.106 0.000 0.316 32 M C -0.274 176.046 176.300 0.034 0.000 1.200 32 M CA -0.858 54.476 55.300 0.056 0.000 0.944 32 M CB 1.297 33.925 32.600 0.047 0.000 1.691 32 M HN 0.133 nan 8.290 nan 0.000 0.471 33 D N 0.808 121.217 120.400 0.016 0.000 2.414 33 D HA 0.131 4.708 4.640 -0.106 0.000 0.242 33 D C 0.832 177.134 176.300 0.003 0.000 1.129 33 D CA -0.241 53.764 54.000 0.009 0.000 0.885 33 D CB 0.832 41.634 40.800 0.003 0.000 1.198 33 D HN 0.451 nan 8.370 nan 0.000 0.437 34 R N 1.371 121.873 120.500 0.003 0.000 2.134 34 R HA -0.237 4.039 4.340 -0.106 0.000 0.248 34 R C 2.123 178.415 176.300 -0.014 0.000 1.143 34 R CA 1.853 57.952 56.100 -0.002 0.000 0.957 34 R CB -0.762 29.538 30.300 -0.000 0.000 0.867 34 R HN 0.620 nan 8.270 nan 0.000 0.441 35 S N 0.623 116.315 115.700 -0.014 0.000 2.465 35 S HA -0.095 4.311 4.470 -0.106 0.000 0.241 35 S C 2.014 176.595 174.600 -0.031 0.000 1.000 35 S CA 1.060 59.248 58.200 -0.021 0.000 0.964 35 S CB -0.106 63.084 63.200 -0.017 0.000 0.763 35 S HN 0.433 nan 8.310 nan 0.000 0.512 36 A N 0.227 123.027 122.820 -0.034 0.000 2.167 36 A HA 0.415 4.671 4.320 -0.106 0.000 0.214 36 A C 0.610 178.148 177.584 -0.076 0.000 1.151 36 A CA 0.036 52.042 52.037 -0.051 0.000 0.735 36 A CB -0.381 18.590 19.000 -0.049 0.000 0.802 36 A HN 0.494 nan 8.150 nan 0.000 0.467 37 I N 0.784 121.315 120.570 -0.066 0.000 2.342 37 I HA 0.276 4.382 4.170 -0.106 0.000 0.291 37 I C -0.072 176.001 176.117 -0.075 0.000 1.010 37 I CA 0.696 61.949 61.300 -0.079 0.000 1.308 37 I CB 1.700 39.669 38.000 -0.053 0.000 1.400 37 I HN -0.081 nan 8.210 nan 0.000 0.488 38 T N 7.040 121.540 114.554 -0.090 0.000 2.841 38 T HA 0.696 4.982 4.350 -0.106 0.000 0.283 38 T C -0.536 174.102 174.700 -0.104 0.000 1.000 38 T CA -0.306 61.742 62.100 -0.088 0.000 0.977 38 T CB 1.105 69.922 68.868 -0.084 0.000 0.979 38 T HN 0.106 nan 8.240 nan 0.000 0.446 39 I N 3.071 123.572 120.570 -0.114 0.000 2.465 39 I HA 0.493 4.599 4.170 -0.106 0.000 0.291 39 I C -0.868 175.148 176.117 -0.169 0.000 1.014 39 I CA -0.466 60.743 61.300 -0.151 0.000 1.093 39 I CB 1.682 39.576 38.000 -0.177 0.000 1.267 39 I HN 0.421 nan 8.210 nan 0.000 0.431 40 L N 6.844 127.945 121.223 -0.204 0.000 2.362 40 L HA 0.619 4.896 4.340 -0.106 0.000 0.275 40 L C -0.831 175.834 176.870 -0.340 0.000 0.998 40 L CA -0.526 54.157 54.840 -0.261 0.000 0.820 40 L CB 1.684 43.585 42.059 -0.264 0.000 1.270 40 L HN 0.408 nan 8.230 nan 0.000 0.415 41 I N 2.509 122.869 120.570 -0.350 0.000 2.378 41 I HA 0.362 4.468 4.170 -0.106 0.000 0.291 41 I C -0.510 175.374 176.117 -0.387 0.000 0.992 41 I CA -0.630 60.485 61.300 -0.309 0.000 1.154 41 I CB 1.318 39.230 38.000 -0.146 0.000 1.315 41 I HN 0.485 nan 8.210 nan 0.000 0.448 42 H N 5.475 124.392 119.070 -0.256 0.000 2.457 42 H HA 0.386 4.875 4.556 -0.112 0.000 0.335 42 H C -0.695 174.583 175.328 -0.083 0.000 1.115 42 H CA -0.510 55.383 56.048 -0.258 0.000 1.219 42 H CB 1.851 31.226 29.762 -0.646 0.000 1.471 42 H HN 0.556 nan 8.280 nan 0.000 0.491 43 E N 4.011 124.284 120.200 0.122 0.000 3.167 43 E HA 0.192 4.478 4.350 -0.106 0.000 0.212 43 E C -2.401 174.264 176.600 0.108 0.000 1.143 43 E CA -1.805 54.656 56.400 0.102 0.000 1.002 43 E CB 1.090 30.830 29.700 0.067 0.000 1.315 43 E HN 0.391 nan 8.360 nan 0.000 0.422 44 P HA 0.106 nan 4.420 nan 0.000 0.271 44 P C -2.299 175.048 177.300 0.078 0.000 1.226 44 P CA -1.024 62.145 63.100 0.114 0.000 0.765 44 P CB 0.413 32.215 31.700 0.170 0.000 0.835 45 P HA 0.013 nan 4.420 nan 0.000 0.272 45 P C 0.890 178.210 177.300 0.034 0.000 1.240 45 P CA -0.178 62.946 63.100 0.040 0.000 0.791 45 P CB 0.659 32.378 31.700 0.031 0.000 0.978 46 A N 2.395 125.231 122.820 0.027 0.000 1.903 46 A HA -0.258 3.998 4.320 -0.106 0.000 0.219 46 A C 1.772 179.366 177.584 0.016 0.000 1.191 46 A CA 2.274 54.324 52.037 0.021 0.000 0.638 46 A CB -1.295 17.715 19.000 0.017 0.000 0.823 46 A HN 0.638 nan 8.150 nan 0.000 0.451 47 E N 0.219 120.427 120.200 0.014 0.000 2.347 47 E HA -0.051 4.236 4.350 -0.106 0.000 0.196 47 E C 0.361 176.966 176.600 0.008 0.000 1.008 47 E CA 1.071 57.477 56.400 0.010 0.000 0.852 47 E CB -0.433 29.272 29.700 0.009 0.000 0.783 47 E HN 0.702 nan 8.360 nan 0.000 0.505 48 N N 0.034 118.742 118.700 0.012 0.000 2.453 48 N HA 0.220 4.896 4.740 -0.106 0.000 0.270 48 N C -1.478 174.037 175.510 0.007 0.000 1.195 48 N CA -0.063 52.993 53.050 0.009 0.000 0.902 48 N CB 1.211 39.707 38.487 0.015 0.000 1.186 48 N HN -0.125 nan 8.380 nan 0.000 0.510 49 V N -0.526 119.391 119.914 0.005 0.000 2.777 49 V HA 0.784 4.840 4.120 -0.106 0.000 0.306 49 V C -0.032 176.059 176.094 -0.006 0.000 1.112 49 V CA -1.072 61.227 62.300 -0.001 0.000 0.917 49 V CB 1.973 33.806 31.823 0.017 0.000 1.018 49 V HN 0.154 nan 8.190 nan 0.000 0.426 50 G N 2.453 111.243 108.800 -0.017 0.000 2.638 50 G HA2 0.731 4.627 3.960 -0.106 0.000 0.302 50 G HA3 0.731 4.627 3.960 -0.106 0.000 0.302 50 G C -1.651 173.238 174.900 -0.017 0.000 1.365 50 G CA -0.638 44.453 45.100 -0.015 0.000 0.987 50 G HN 0.630 nan 8.290 nan 0.000 0.495 51 V N 0.649 120.557 119.914 -0.011 0.000 2.638 51 V HA 0.725 4.781 4.120 -0.106 0.000 0.306 51 V C 0.851 176.940 176.094 -0.008 0.000 1.052 51 V CA 0.033 62.327 62.300 -0.010 0.000 0.885 51 V CB 1.301 33.121 31.823 -0.004 0.000 0.999 51 V HN 1.814 nan 8.190 nan 0.000 0.424 52 G N 3.205 111.999 108.800 -0.009 0.000 2.290 52 G HA2 0.098 3.994 3.960 -0.106 0.000 0.270 52 G HA3 0.098 3.994 3.960 -0.106 0.000 0.270 52 G C 1.322 176.218 174.900 -0.007 0.000 0.891 52 G CA 0.734 45.829 45.100 -0.007 0.000 1.321 52 G HN 2.407 nan 8.290 nan 0.000 0.425 53 G N -0.568 108.227 108.800 -0.009 0.000 2.279 53 G HA2 0.121 4.017 3.960 -0.106 0.000 0.269 53 G HA3 0.121 4.017 3.960 -0.106 0.000 0.269 53 G C 0.719 175.615 174.900 -0.006 0.000 0.992 53 G CA 2.189 47.284 45.100 -0.008 0.000 0.656 53 G HN 2.212 nan 8.290 nan 0.000 0.551 54 K N -0.880 119.517 120.400 -0.005 0.000 2.339 54 K HA 0.977 5.233 4.320 -0.106 0.000 0.264 54 K C 0.654 177.252 176.600 -0.003 0.000 0.986 54 K CA 0.362 56.647 56.287 -0.003 0.000 0.866 54 K CB 0.523 33.022 32.500 -0.002 0.000 1.103 54 K HN 1.900 nan 8.250 nan 0.000 0.441 55 L N 1.012 122.234 121.223 -0.003 0.000 2.453 55 L HA 0.496 4.772 4.340 -0.106 0.000 0.283 55 L C 2.437 179.308 176.870 0.002 0.000 1.284 55 L CA 1.318 56.157 54.840 -0.001 0.000 0.822 55 L CB -1.050 41.009 42.059 -0.000 0.000 1.081 55 L HN 1.395 nan 8.230 nan 0.000 0.562 56 I N -0.524 120.049 120.570 0.005 0.000 2.233 56 I HA 0.265 4.371 4.170 -0.106 0.000 0.243 56 I C 2.634 178.757 176.117 0.009 0.000 1.093 56 I CA 2.271 63.576 61.300 0.009 0.000 1.380 56 I CB -1.638 36.371 38.000 0.015 0.000 1.067 56 I HN 1.660 nan 8.210 nan 0.000 0.413 57 A N -0.041 122.784 122.820 0.009 0.000 2.265 57 A HA 0.112 4.368 4.320 -0.106 0.000 0.203 57 A C 0.642 178.230 177.584 0.006 0.000 1.285 57 A CA 1.107 53.149 52.037 0.008 0.000 0.839 57 A CB -0.993 18.012 19.000 0.008 0.000 0.758 57 A HN 0.763 nan 8.150 nan 0.000 0.502 58 D N 0.000 120.403 120.400 0.005 0.000 6.856 58 D HA 0.000 4.576 4.640 -0.106 0.000 0.175 58 D CA 0.000 54.002 54.000 0.004 0.000 0.868 58 D CB 0.000 40.801 40.800 0.002 0.000 0.688 58 D HN 0.000 nan 8.370 nan 0.000 0.683