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 3lwh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSGKKPVKVK TPAGKEAELV PEKVWALAPK GRKGVKIGLF KDPETGKYFR DATA SEQUENCE HKLPDDYPI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.645 174.600 0.076 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.245 63.200 0.076 0.000 0.593 3 S N 2.307 118.037 115.700 0.050 0.000 2.600 3 S HA 0.742 5.216 4.470 0.005 0.000 0.265 3 S C 0.798 175.439 174.600 0.068 0.000 1.325 3 S CA -0.171 58.055 58.200 0.043 0.000 1.002 3 S CB 0.390 63.605 63.200 0.025 0.000 0.921 3 S HN 1.667 nan 8.310 nan 0.000 0.554 4 G N 0.442 109.278 108.800 0.060 0.000 2.504 4 G HA2 0.508 4.471 3.960 0.005 0.000 0.288 4 G HA3 0.508 4.471 3.960 0.005 0.000 0.288 4 G C -0.041 174.929 174.900 0.117 0.000 1.182 4 G CA -0.825 44.363 45.100 0.147 0.000 0.894 4 G HN 0.726 nan 8.290 nan 0.000 0.521 5 K N 0.047 120.535 120.400 0.147 0.000 2.386 5 K HA 0.295 4.619 4.320 0.005 0.000 0.237 5 K C 0.599 177.257 176.600 0.096 0.000 1.122 5 K CA 0.090 56.414 56.287 0.063 0.000 0.838 5 K CB -0.031 32.459 32.500 -0.018 0.000 1.364 5 K HN 0.198 nan 8.250 nan 0.000 0.440 6 K N 2.344 122.804 120.400 0.101 0.000 2.237 6 K HA 0.258 4.581 4.320 0.005 0.000 0.270 6 K C -2.421 174.317 176.600 0.231 0.000 1.015 6 K CA -1.779 54.584 56.287 0.126 0.000 0.949 6 K CB 0.271 32.810 32.500 0.066 0.000 0.976 6 K HN 0.010 nan 8.250 nan 0.000 0.472 7 P HA 0.032 nan 4.420 nan 0.000 0.269 7 P C -0.740 176.660 177.300 0.167 0.000 1.209 7 P CA -0.187 63.003 63.100 0.150 0.000 0.776 7 P CB 0.541 32.296 31.700 0.092 0.000 0.876 8 V N 3.539 123.540 119.914 0.145 0.000 2.540 8 V HA 0.269 4.392 4.120 0.005 0.000 0.302 8 V C 0.294 176.358 176.094 -0.050 0.000 1.035 8 V CA -0.808 61.534 62.300 0.070 0.000 0.873 8 V CB 1.754 33.620 31.823 0.072 0.000 0.992 8 V HN 0.396 nan 8.190 nan 0.000 0.428 9 K N 3.446 123.807 120.400 -0.065 0.000 2.378 9 K HA 0.481 4.805 4.320 0.005 0.000 0.288 9 K C -0.379 176.068 176.600 -0.255 0.000 1.057 9 K CA -0.035 56.181 56.287 -0.117 0.000 0.971 9 K CB 0.980 33.447 32.500 -0.056 0.000 0.975 9 K HN 0.644 nan 8.250 nan 0.000 0.475 10 V N -0.013 119.675 119.914 -0.377 0.000 3.040 10 V HA 0.540 4.663 4.120 0.005 0.000 0.312 10 V C -0.985 174.902 176.094 -0.344 0.000 1.115 10 V CA -1.269 60.619 62.300 -0.687 0.000 0.998 10 V CB 1.887 32.971 31.823 -1.232 0.000 1.042 10 V HN 0.577 nan 8.190 nan 0.000 0.433 11 K N 2.173 122.454 120.400 -0.199 0.000 2.211 11 K HA 0.616 4.939 4.320 0.005 0.000 0.275 11 K C 0.222 176.687 176.600 -0.225 0.000 1.024 11 K CA 0.347 56.571 56.287 -0.105 0.000 0.887 11 K CB 1.142 33.641 32.500 -0.001 0.000 1.084 11 K HN 1.206 nan 8.250 nan 0.000 0.463 12 T N 1.552 115.911 114.554 -0.325 0.000 2.849 12 T HA 0.297 4.650 4.350 0.005 0.000 0.284 12 T C -1.732 172.634 174.700 -0.557 0.000 1.004 12 T CA -1.578 60.132 62.100 -0.650 0.000 1.021 12 T CB 0.949 69.581 68.868 -0.394 0.000 1.013 12 T HN 0.445 nan 8.240 nan 0.000 0.527 13 P HA 0.119 nan 4.420 nan 0.000 0.223 13 P C 1.257 178.436 177.300 -0.202 0.000 1.151 13 P CA 0.733 63.626 63.100 -0.346 0.000 0.787 13 P CB -0.243 31.291 31.700 -0.276 0.000 0.788 14 A N -0.615 122.087 122.820 -0.196 0.000 2.206 14 A HA 0.371 4.694 4.320 0.005 0.000 0.211 14 A C 1.666 179.187 177.584 -0.105 0.000 1.158 14 A CA 0.933 52.898 52.037 -0.119 0.000 0.761 14 A CB -1.318 17.624 19.000 -0.096 0.000 0.801 14 A HN 0.255 nan 8.150 nan 0.000 0.473 15 G N -0.933 107.789 108.800 -0.131 0.000 2.131 15 G HA2 -0.196 3.767 3.960 0.005 0.000 0.223 15 G HA3 -0.196 3.767 3.960 0.005 0.000 0.223 15 G C -0.009 174.838 174.900 -0.088 0.000 0.990 15 G CA 0.264 45.305 45.100 -0.100 0.000 0.671 15 G HN 0.509 nan 8.290 nan 0.000 0.521 16 K N 0.535 120.872 120.400 -0.105 0.000 2.138 16 K HA 0.432 4.756 4.320 0.005 0.000 0.263 16 K C 0.026 176.570 176.600 -0.093 0.000 0.965 16 K CA -0.665 55.572 56.287 -0.083 0.000 0.868 16 K CB 1.664 34.122 32.500 -0.071 0.000 1.083 16 K HN 0.371 nan 8.250 nan 0.000 0.443 17 E N 1.025 121.182 120.200 -0.071 0.000 2.289 17 E HA 0.365 4.718 4.350 0.005 0.000 0.278 17 E C -0.831 175.727 176.600 -0.070 0.000 1.032 17 E CA -0.449 55.906 56.400 -0.075 0.000 0.854 17 E CB 1.353 31.021 29.700 -0.055 0.000 1.046 17 E HN 0.550 nan 8.360 nan 0.000 0.409 18 A N 3.409 126.176 122.820 -0.087 0.000 2.520 18 A HA 0.318 4.642 4.320 0.005 0.000 0.298 18 A C -0.890 176.650 177.584 -0.074 0.000 1.051 18 A CA -0.723 51.277 52.037 -0.062 0.000 0.690 18 A CB 1.407 20.382 19.000 -0.041 0.000 1.281 18 A HN 0.626 nan 8.150 nan 0.000 0.402 19 E N 1.545 121.725 120.200 -0.034 0.000 2.046 19 E HA 0.501 4.854 4.350 0.005 0.000 0.279 19 E C -1.230 175.385 176.600 0.026 0.000 0.989 19 E CA -0.045 56.347 56.400 -0.014 0.000 0.798 19 E CB 0.727 30.431 29.700 0.006 0.000 1.086 19 E HN 0.526 nan 8.360 nan 0.000 0.399 20 L N 2.591 123.846 121.223 0.053 0.000 2.354 20 L HA 0.485 4.828 4.340 0.005 0.000 0.269 20 L C -0.344 176.672 176.870 0.244 0.000 1.005 20 L CA -1.289 53.643 54.840 0.154 0.000 0.819 20 L CB 1.981 44.174 42.059 0.224 0.000 1.311 20 L HN 0.161 nan 8.230 nan 0.000 0.423 21 V N 3.132 123.145 119.914 0.164 0.000 2.488 21 V HA 0.224 4.347 4.120 0.005 0.000 0.277 21 V C -1.856 174.227 176.094 -0.019 0.000 1.046 21 V CA -1.294 61.071 62.300 0.108 0.000 0.986 21 V CB 0.786 32.650 31.823 0.068 0.000 0.989 21 V HN 0.590 nan 8.190 nan 0.000 0.475 22 P HA 0.145 nan 4.420 nan 0.000 0.275 22 P C 0.472 177.585 177.300 -0.311 0.000 1.228 22 P CA -0.202 62.451 63.100 -0.744 0.000 0.786 22 P CB 1.279 32.373 31.700 -1.011 0.000 0.927 23 E N 1.860 121.906 120.200 -0.257 0.000 2.152 23 E HA -0.079 4.275 4.350 0.005 0.000 0.192 23 E C 0.336 176.912 176.600 -0.041 0.000 0.983 23 E CA 0.863 57.221 56.400 -0.071 0.000 0.818 23 E CB 0.219 29.940 29.700 0.035 0.000 0.758 23 E HN 0.193 nan 8.360 nan 0.000 0.467 24 K N 0.297 120.664 120.400 -0.055 0.000 2.523 24 K HA 0.269 4.592 4.320 0.005 0.000 0.257 24 K C -1.542 175.135 176.600 0.128 0.000 0.932 24 K CA -0.687 55.650 56.287 0.083 0.000 0.812 24 K CB 2.213 34.798 32.500 0.141 0.000 1.326 24 K HN 0.037 nan 8.250 nan 0.000 0.433 25 V N -0.018 120.021 119.914 0.209 0.000 2.789 25 V HA 0.925 5.048 4.120 0.005 0.000 0.311 25 V C -1.427 174.882 176.094 0.358 0.000 1.073 25 V CA -0.675 61.700 62.300 0.124 0.000 0.921 25 V CB 1.468 33.327 31.823 0.059 0.000 1.009 25 V HN 0.949 nan 8.190 nan 0.000 0.426 26 W N 2.057 123.352 121.300 -0.008 0.000 3.059 26 W HA 0.908 5.563 4.660 -0.008 0.000 0.329 26 W C -0.832 175.697 176.519 0.018 0.000 1.246 26 W CA -0.747 56.602 57.345 0.007 0.000 1.190 26 W CB 0.957 30.413 29.460 -0.007 0.000 1.423 26 W HN 0.912 nan 8.180 nan 0.000 0.571 27 A N 2.226 125.164 122.820 0.197 0.000 2.328 27 A HA 0.664 4.987 4.320 0.005 0.000 0.284 27 A C -1.449 176.231 177.584 0.160 0.000 1.160 27 A CA -0.581 51.507 52.037 0.084 0.000 0.818 27 A CB 0.920 19.977 19.000 0.095 0.000 1.087 27 A HN 1.010 nan 8.150 nan 0.000 0.504 28 L N 3.096 124.342 121.223 0.037 0.000 2.337 28 L HA 0.704 5.047 4.340 0.005 0.000 0.269 28 L C -0.060 176.843 176.870 0.055 0.000 1.018 28 L CA 0.100 54.996 54.840 0.092 0.000 0.876 28 L CB 0.691 42.778 42.059 0.046 0.000 1.236 28 L HN 0.823 nan 8.230 nan 0.000 0.436 29 A N 5.335 128.197 122.820 0.069 0.000 2.408 29 A HA 0.879 5.202 4.320 0.005 0.000 0.295 29 A C -2.706 174.905 177.584 0.044 0.000 1.040 29 A CA -1.045 51.019 52.037 0.046 0.000 0.707 29 A CB 0.664 19.687 19.000 0.040 0.000 1.235 29 A HN 0.528 nan 8.150 nan 0.000 0.418 30 P HA 0.371 nan 4.420 nan 0.000 0.272 30 P C -0.513 176.803 177.300 0.025 0.000 1.240 30 P CA -0.380 62.737 63.100 0.029 0.000 0.791 30 P CB 0.398 32.112 31.700 0.023 0.000 0.978 31 K N 0.562 120.976 120.400 0.022 0.000 2.489 31 K HA 0.340 4.663 4.320 0.005 0.000 0.278 31 K C 1.352 177.962 176.600 0.016 0.000 1.000 31 K CA 1.455 57.753 56.287 0.019 0.000 1.012 31 K CB -0.835 31.675 32.500 0.016 0.000 0.903 31 K HN 0.760 nan 8.250 nan 0.000 0.485 32 G N 2.597 111.407 108.800 0.016 0.000 2.168 32 G HA2 -0.308 3.655 3.960 0.005 0.000 0.257 32 G HA3 -0.308 3.655 3.960 0.005 0.000 0.257 32 G C -0.275 174.633 174.900 0.014 0.000 0.997 32 G CA 0.219 45.327 45.100 0.014 0.000 0.708 32 G HN 0.466 nan 8.290 nan 0.000 0.520 33 R N -0.649 119.860 120.500 0.016 0.000 2.803 33 R HA 0.487 4.830 4.340 0.005 0.000 0.276 33 R C 1.052 177.362 176.300 0.016 0.000 0.978 33 R CA -0.472 55.637 56.100 0.015 0.000 0.939 33 R CB 1.370 31.679 30.300 0.015 0.000 1.179 33 R HN 0.129 nan 8.270 nan 0.000 0.472 34 K N 1.143 121.552 120.400 0.014 0.000 2.057 34 K HA -0.109 4.214 4.320 0.005 0.000 0.207 34 K C 0.778 177.387 176.600 0.015 0.000 1.049 34 K CA 1.714 58.009 56.287 0.014 0.000 0.931 34 K CB -0.280 32.227 32.500 0.011 0.000 0.714 34 K HN 0.893 nan 8.250 nan 0.000 0.440 35 G N -0.095 108.713 108.800 0.012 0.000 2.645 35 G HA2 -0.275 3.688 3.960 0.005 0.000 0.239 35 G HA3 -0.275 3.688 3.960 0.005 0.000 0.239 35 G C -0.224 174.675 174.900 -0.002 0.000 1.331 35 G CA -0.049 45.057 45.100 0.009 0.000 0.890 35 G HN 0.693 nan 8.290 nan 0.000 0.572 36 V N -3.976 115.928 119.914 -0.016 0.000 3.156 36 V HA 0.952 5.075 4.120 0.005 0.000 0.311 36 V C -0.165 175.889 176.094 -0.067 0.000 1.208 36 V CA -0.952 61.325 62.300 -0.037 0.000 1.063 36 V CB 1.898 33.689 31.823 -0.052 0.000 1.098 36 V HN 0.984 nan 8.190 nan 0.000 0.452 37 K N 1.247 121.593 120.400 -0.091 0.000 2.221 37 K HA 0.723 5.046 4.320 0.005 0.000 0.258 37 K C -1.447 174.992 176.600 -0.268 0.000 0.944 37 K CA -0.657 55.537 56.287 -0.155 0.000 0.823 37 K CB 1.881 34.344 32.500 -0.061 0.000 1.113 37 K HN 0.491 nan 8.250 nan 0.000 0.431 38 I N 1.606 121.854 120.570 -0.537 0.000 2.569 38 I HA 0.417 4.590 4.170 0.005 0.000 0.296 38 I C 0.429 176.053 176.117 -0.821 0.000 1.028 38 I CA -0.563 60.327 61.300 -0.684 0.000 1.082 38 I CB 1.658 39.080 38.000 -0.963 0.000 1.264 38 I HN 0.726 nan 8.210 nan 0.000 0.429 39 G N 4.698 113.219 108.800 -0.465 0.000 2.448 39 G HA2 0.595 4.559 3.960 0.005 0.000 0.324 39 G HA3 0.595 4.559 3.960 0.005 0.000 0.324 39 G C -1.591 173.066 174.900 -0.404 0.000 1.203 39 G CA -0.474 44.307 45.100 -0.532 0.000 0.954 39 G HN 0.405 nan 8.290 nan 0.000 0.480 40 L N 1.352 122.353 121.223 -0.370 0.000 2.264 40 L HA 0.773 5.117 4.340 0.005 0.000 0.289 40 L C -1.349 175.264 176.870 -0.428 0.000 1.044 40 L CA -0.808 53.958 54.840 -0.124 0.000 0.807 40 L CB 0.114 42.260 42.059 0.145 0.000 1.192 40 L HN 0.354 nan 8.230 nan 0.000 0.425 41 F N 3.513 123.254 119.950 -0.348 0.000 2.579 41 F HA 0.577 5.114 4.527 0.017 0.000 0.324 41 F C -0.024 175.490 175.800 -0.477 0.000 1.058 41 F CA -0.815 56.864 58.000 -0.536 0.000 0.944 41 F CB 1.747 40.095 39.000 -1.087 0.000 1.245 41 F HN 0.298 nan 8.300 nan 0.000 0.477 42 K N 1.305 121.614 120.400 -0.151 0.000 2.323 42 K HA 0.156 4.479 4.320 0.005 0.000 0.259 42 K C -1.102 175.554 176.600 0.094 0.000 0.947 42 K CA -0.748 55.392 56.287 -0.245 0.000 0.819 42 K CB 1.037 33.231 32.500 -0.511 0.000 1.109 42 K HN 0.573 nan 8.250 nan 0.000 0.429 43 D N 5.773 126.336 120.400 0.270 0.000 2.434 43 D HA -0.007 4.636 4.640 0.005 0.000 0.252 43 D C -1.433 174.909 176.300 0.071 0.000 1.185 43 D CA -1.476 52.666 54.000 0.236 0.000 0.886 43 D CB 1.354 42.230 40.800 0.127 0.000 1.148 43 D HN 0.364 nan 8.370 nan 0.000 0.483 44 P HA -0.060 nan 4.420 nan 0.000 0.226 44 P C 0.592 177.896 177.300 0.007 0.000 1.153 44 P CA 0.914 64.028 63.100 0.023 0.000 0.777 44 P CB 0.579 32.295 31.700 0.027 0.000 0.794 45 E N -0.689 119.513 120.200 0.005 0.000 2.244 45 E HA -0.009 4.344 4.350 0.005 0.000 0.196 45 E C 1.833 178.431 176.600 -0.005 0.000 0.939 45 E CA 1.259 57.657 56.400 -0.004 0.000 0.884 45 E CB -0.008 29.686 29.700 -0.011 0.000 0.850 45 E HN 0.291 nan 8.360 nan 0.000 0.481 46 T N -3.011 111.541 114.554 -0.003 0.000 3.037 46 T HA 0.218 4.571 4.350 0.005 0.000 0.251 46 T C 1.650 176.352 174.700 0.003 0.000 1.079 46 T CA 0.677 62.776 62.100 -0.001 0.000 1.067 46 T CB 0.662 69.528 68.868 -0.004 0.000 0.948 46 T HN 0.245 nan 8.240 nan 0.000 0.496 47 G N 1.619 110.414 108.800 -0.008 0.000 2.184 47 G HA2 -0.322 3.641 3.960 0.005 0.000 0.264 47 G HA3 -0.322 3.641 3.960 0.005 0.000 0.264 47 G C 0.030 174.905 174.900 -0.043 0.000 0.975 47 G CA 0.462 45.538 45.100 -0.039 0.000 0.642 47 G HN 0.872 nan 8.290 nan 0.000 0.536 48 K N 0.374 120.791 120.400 0.028 0.000 2.379 48 K HA 0.434 4.758 4.320 0.005 0.000 0.284 48 K C -0.007 176.700 176.600 0.178 0.000 1.044 48 K CA -0.602 55.750 56.287 0.108 0.000 0.974 48 K CB 0.050 32.617 32.500 0.112 0.000 0.962 48 K HN 0.161 nan 8.250 nan 0.000 0.474 49 Y N 4.576 125.001 120.300 0.209 0.000 2.346 49 Y HA 0.196 4.747 4.550 0.002 0.000 0.330 49 Y C 0.020 176.123 175.900 0.340 0.000 1.178 49 Y CA 0.323 58.548 58.100 0.209 0.000 1.331 49 Y CB 0.469 38.996 38.460 0.112 0.000 1.253 49 Y HN 0.480 nan 8.280 nan 0.000 0.529 50 F N -0.161 119.981 119.950 0.320 0.000 2.686 50 F HA 0.798 5.333 4.527 0.012 0.000 0.311 50 F C -1.424 174.570 175.800 0.324 0.000 1.128 50 F CA -1.740 56.413 58.000 0.256 0.000 0.946 50 F CB 1.453 40.555 39.000 0.170 0.000 1.336 50 F HN 0.186 nan 8.300 nan 0.000 0.457 51 R N 1.193 121.906 120.500 0.356 0.000 2.532 51 R HA 0.527 4.870 4.340 0.005 0.000 0.295 51 R C -1.384 175.121 176.300 0.341 0.000 0.968 51 R CA -0.929 55.323 56.100 0.254 0.000 0.916 51 R CB 1.400 31.815 30.300 0.192 0.000 1.124 51 R HN 0.749 nan 8.270 nan 0.000 0.463 52 H N 1.471 120.645 119.070 0.173 0.000 3.038 52 H HA 0.178 4.736 4.556 0.004 0.000 0.362 52 H C -1.190 174.158 175.328 0.034 0.000 1.167 52 H CA -0.720 55.400 56.048 0.119 0.000 1.197 52 H CB 1.870 31.655 29.762 0.039 0.000 1.840 52 H HN 0.424 nan 8.280 nan 0.000 0.540 53 K N 3.569 123.922 120.400 -0.077 0.000 2.485 53 K HA 0.158 4.481 4.320 0.005 0.000 0.277 53 K C -0.457 176.228 176.600 0.141 0.000 0.990 53 K CA -0.087 56.190 56.287 -0.017 0.000 0.994 53 K CB 0.432 32.872 32.500 -0.099 0.000 0.906 53 K HN 0.407 nan 8.250 nan 0.000 0.488 54 L N 4.805 126.030 121.223 0.004 0.000 2.334 54 L HA 0.435 4.778 4.340 0.005 0.000 0.270 54 L C -2.066 174.813 176.870 0.015 0.000 1.018 54 L CA -2.684 52.130 54.840 -0.043 0.000 0.811 54 L CB 1.393 43.314 42.059 -0.229 0.000 1.271 54 L HN 0.587 nan 8.230 nan 0.000 0.443 55 P HA -0.018 nan 4.420 nan 0.000 0.266 55 P C -0.137 177.221 177.300 0.097 0.000 1.195 55 P CA -0.057 63.097 63.100 0.090 0.000 0.768 55 P CB 0.484 32.263 31.700 0.132 0.000 0.838 56 D N 0.933 121.371 120.400 0.063 0.000 2.228 56 D HA -0.148 4.495 4.640 0.005 0.000 0.203 56 D C 0.330 176.671 176.300 0.068 0.000 0.988 56 D CA 1.456 55.486 54.000 0.051 0.000 0.864 56 D CB -0.064 40.755 40.800 0.033 0.000 0.928 56 D HN 0.448 nan 8.370 nan 0.000 0.469 57 D N -0.679 119.770 120.400 0.081 0.000 2.463 57 D HA -0.030 4.613 4.640 0.005 0.000 0.224 57 D C -0.017 176.332 176.300 0.082 0.000 1.174 57 D CA -0.336 53.704 54.000 0.066 0.000 0.829 57 D CB -0.150 40.673 40.800 0.038 0.000 0.993 57 D HN 0.241 nan 8.370 nan 0.000 0.497 58 Y N 2.377 122.682 120.300 0.008 0.000 2.442 58 Y HA 0.187 4.737 4.550 -0.000 0.000 0.330 58 Y C -2.107 173.796 175.900 0.005 0.000 1.129 58 Y CA -1.843 56.262 58.100 0.009 0.000 1.365 58 Y CB 0.709 39.176 38.460 0.012 0.000 1.233 58 Y HN -0.144 nan 8.280 nan 0.000 0.529 59 P HA 0.010 nan 4.420 nan 0.000 0.266 59 P C -0.695 176.599 177.300 -0.010 0.000 1.215 59 P CA 0.484 63.470 63.100 -0.190 0.000 0.763 59 P CB 0.250 31.775 31.700 -0.292 0.000 0.806 60 I N 0.000 120.608 120.570 0.064 0.000 0.000 60 I HA 0.000 4.173 4.170 0.005 0.000 0.000 60 I CA 0.000 61.365 61.300 0.109 0.000 0.000 60 I CB 0.000 38.071 38.000 0.119 0.000 0.000 60 I HN 0.000 nan 8.210 nan 0.000 0.000