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 2df6_1_A DATA FIRST_RESID 5 DATA SEQUENCE GPLGSVVRAK FNFQQTNEDE LSFSKGDVIH VTRVEEGGWW EGTHNGRTGW DATA SEQUENCE FPSNYVREI 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 174.839 174.900 -0.102 0.000 0.946 5 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 6 P HA 0.047 nan 4.420 nan 0.000 0.221 6 P C 0.966 178.034 177.300 -0.386 0.000 1.150 6 P CA 0.247 63.143 63.100 -0.340 0.000 0.800 6 P CB 0.230 31.509 31.700 -0.701 0.000 0.787 7 L N 0.845 121.875 121.223 -0.322 0.000 2.513 7 L HA 0.328 4.668 4.340 0.001 0.000 0.272 7 L C 1.349 178.136 176.870 -0.139 0.000 1.187 7 L CA 1.474 56.167 54.840 -0.244 0.000 0.895 7 L CB -0.660 41.292 42.059 -0.178 0.000 1.147 7 L HN 0.407 nan 8.230 nan 0.000 0.483 8 G N 2.406 111.147 108.800 -0.098 0.000 2.179 8 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 8 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 8 G C 0.370 175.255 174.900 -0.026 0.000 0.977 8 G CA 0.506 45.585 45.100 -0.035 0.000 0.641 8 G HN 1.164 nan 8.290 nan 0.000 0.533 9 S N -1.063 114.600 115.700 -0.062 0.000 2.614 9 S HA 0.698 5.168 4.470 0.001 0.000 0.265 9 S C 0.084 174.643 174.600 -0.069 0.000 1.303 9 S CA -0.126 58.044 58.200 -0.051 0.000 1.000 9 S CB 2.429 65.601 63.200 -0.046 0.000 0.935 9 S HN 1.014 nan 8.310 nan 0.000 0.551 10 V N 2.102 121.951 119.914 -0.108 0.000 2.384 10 V HA 0.621 4.741 4.120 0.001 0.000 0.287 10 V C 0.122 176.139 176.094 -0.127 0.000 1.020 10 V CA -0.484 61.672 62.300 -0.239 0.000 0.850 10 V CB 0.955 32.599 31.823 -0.298 0.000 0.987 10 V HN 0.972 nan 8.190 nan 0.000 0.436 11 V N 3.318 123.159 119.914 -0.122 0.000 3.126 11 V HA 0.824 4.945 4.120 0.001 0.000 0.314 11 V C -0.604 175.387 176.094 -0.172 0.000 1.138 11 V CA -1.219 61.037 62.300 -0.073 0.000 1.034 11 V CB 2.240 34.099 31.823 0.061 0.000 1.075 11 V HN 0.958 nan 8.190 nan 0.000 0.442 12 R N 1.703 122.097 120.500 -0.176 0.000 2.599 12 R HA 0.865 5.206 4.340 0.001 0.000 0.295 12 R C -0.317 175.795 176.300 -0.313 0.000 0.963 12 R CA -0.298 55.660 56.100 -0.236 0.000 0.883 12 R CB 1.900 32.101 30.300 -0.165 0.000 1.171 12 R HN 1.220 nan 8.270 nan 0.000 0.450 13 A N 2.590 125.132 122.820 -0.464 0.000 2.492 13 A HA 0.061 4.381 4.320 0.001 0.000 0.254 13 A C 0.697 178.133 177.584 -0.247 0.000 1.091 13 A CA -0.245 51.499 52.037 -0.489 0.000 0.768 13 A CB 0.386 18.982 19.000 -0.673 0.000 1.028 13 A HN 1.004 nan 8.150 nan 0.000 0.498 14 K N 1.525 121.796 120.400 -0.215 0.000 2.323 14 K HA 0.208 4.529 4.320 0.001 0.000 0.197 14 K C -0.876 175.250 176.600 -0.791 0.000 1.043 14 K CA 0.635 56.618 56.287 -0.506 0.000 0.997 14 K CB 0.100 32.235 32.500 -0.609 0.000 0.807 14 K HN 0.652 nan 8.250 nan 0.000 0.497 15 F N -0.077 119.880 119.950 0.011 0.000 2.613 15 F HA 0.322 4.849 4.527 0.000 0.000 0.314 15 F C -0.287 175.717 175.800 0.340 0.000 1.075 15 F CA -1.390 56.640 58.000 0.050 0.000 0.945 15 F CB 0.917 39.766 39.000 -0.253 0.000 1.310 15 F HN -0.254 nan 8.300 nan 0.000 0.467 16 N N 0.858 119.841 118.700 0.471 0.000 2.508 16 N HA 0.356 5.096 4.740 0.001 0.000 0.264 16 N C -1.434 174.349 175.510 0.456 0.000 1.216 16 N CA 0.121 53.408 53.050 0.394 0.000 0.943 16 N CB 0.431 39.047 38.487 0.215 0.000 1.113 16 N HN 0.488 nan 8.380 nan 0.000 0.447 17 F N 1.027 120.941 119.950 -0.061 0.000 2.557 17 F HA 0.294 4.821 4.527 0.001 0.000 0.316 17 F C -0.865 174.737 175.800 -0.330 0.000 1.141 17 F CA -0.787 57.000 58.000 -0.356 0.000 0.922 17 F CB 1.324 39.722 39.000 -1.003 0.000 1.194 17 F HN 0.345 nan 8.300 nan 0.000 0.443 18 Q N 6.425 125.627 119.800 -0.997 0.000 2.325 18 Q HA 0.307 4.648 4.340 0.001 0.000 0.262 18 Q C -0.590 174.698 176.000 -1.187 0.000 0.968 18 Q CA -0.872 54.448 55.803 -0.806 0.000 0.877 18 Q CB 1.366 29.883 28.738 -0.368 0.000 1.253 18 Q HN 0.805 nan 8.270 nan 0.000 0.448 19 Q N 1.949 121.219 119.800 -0.883 0.000 2.369 19 Q HA -0.008 4.332 4.340 0.001 0.000 0.295 19 Q C -0.083 175.787 176.000 -0.216 0.000 1.075 19 Q CA 0.953 56.485 55.803 -0.452 0.000 0.941 19 Q CB 0.541 29.231 28.738 -0.080 0.000 1.260 19 Q HN 0.766 nan 8.270 nan 0.000 0.417 20 T N -1.147 113.396 114.554 -0.019 0.000 3.010 20 T HA 0.237 4.587 4.350 0.001 0.000 0.257 20 T C -0.230 174.471 174.700 0.002 0.000 1.020 20 T CA -0.063 62.036 62.100 -0.001 0.000 0.938 20 T CB 0.091 68.996 68.868 0.062 0.000 1.049 20 T HN 0.653 nan 8.240 nan 0.000 0.522 21 N N 0.477 119.192 118.700 0.025 0.000 2.284 21 N HA 0.366 5.107 4.740 0.001 0.000 0.289 21 N C 0.096 175.636 175.510 0.050 0.000 1.179 21 N CA -0.830 52.225 53.050 0.009 0.000 0.774 21 N CB 2.158 40.621 38.487 -0.041 0.000 1.548 21 N HN 0.027 nan 8.380 nan 0.000 0.473 22 E N 0.038 120.262 120.200 0.041 0.000 2.265 22 E HA -0.174 4.176 4.350 0.001 0.000 0.196 22 E C 0.077 176.743 176.600 0.110 0.000 0.996 22 E CA 0.952 57.389 56.400 0.062 0.000 0.832 22 E CB -0.072 29.654 29.700 0.043 0.000 0.756 22 E HN 0.584 nan 8.360 nan 0.000 0.491 23 D N 0.596 121.077 120.400 0.136 0.000 2.325 23 D HA 0.011 4.652 4.640 0.001 0.000 0.225 23 D C 0.023 176.540 176.300 0.363 0.000 1.096 23 D CA 0.056 54.195 54.000 0.232 0.000 0.844 23 D CB -0.107 40.841 40.800 0.246 0.000 0.925 23 D HN 0.065 nan 8.370 nan 0.000 0.513 24 E N -0.139 120.252 120.200 0.318 0.000 2.222 24 E HA 0.408 4.758 4.350 0.001 0.000 0.272 24 E C -0.958 175.902 176.600 0.435 0.000 0.982 24 E CA -1.173 55.516 56.400 0.482 0.000 0.842 24 E CB 2.064 32.086 29.700 0.536 0.000 1.144 24 E HN 0.010 nan 8.360 nan 0.000 0.397 25 L N 2.079 123.657 121.223 0.591 0.000 2.264 25 L HA 0.270 4.611 4.340 0.001 0.000 0.287 25 L C -0.723 176.392 176.870 0.408 0.000 1.039 25 L CA 0.085 55.218 54.840 0.488 0.000 0.829 25 L CB 0.878 43.291 42.059 0.590 0.000 1.211 25 L HN 0.320 nan 8.230 nan 0.000 0.427 26 S N 5.039 120.832 115.700 0.154 0.000 2.580 26 S HA 0.717 5.187 4.470 0.001 0.000 0.274 26 S C -0.579 174.062 174.600 0.068 0.000 1.329 26 S CA -0.104 58.037 58.200 -0.098 0.000 1.036 26 S CB 0.435 63.562 63.200 -0.123 0.000 0.919 26 S HN 0.521 nan 8.310 nan 0.000 0.515 27 F N -1.516 118.496 119.950 0.103 0.000 2.741 27 F HA 0.732 5.259 4.527 0.000 0.000 0.311 27 F C -0.700 175.101 175.800 0.002 0.000 1.149 27 F CA -1.264 56.720 58.000 -0.026 0.000 0.930 27 F CB 0.594 39.504 39.000 -0.150 0.000 1.312 27 F HN 0.333 nan 8.300 nan 0.000 0.450 28 S N 0.202 116.069 115.700 0.279 0.000 2.621 28 S HA 0.461 4.932 4.470 0.001 0.000 0.302 28 S C -0.849 173.841 174.600 0.150 0.000 1.093 28 S CA -1.064 57.255 58.200 0.198 0.000 1.017 28 S CB 1.667 64.918 63.200 0.085 0.000 1.077 28 S HN 0.812 nan 8.310 nan 0.000 0.517 29 K N 0.411 120.884 120.400 0.122 0.000 2.524 29 K HA 0.237 4.557 4.320 0.001 0.000 0.279 29 K C 1.193 177.756 176.600 -0.062 0.000 0.993 29 K CA 1.251 57.541 56.287 0.005 0.000 1.030 29 K CB -0.328 32.150 32.500 -0.037 0.000 0.891 29 K HN 0.908 nan 8.250 nan 0.000 0.488 30 G N 2.947 111.671 108.800 -0.127 0.000 2.234 30 G HA2 -0.218 3.742 3.960 0.001 0.000 0.235 30 G HA3 -0.218 3.742 3.960 0.001 0.000 0.235 30 G C -0.407 174.412 174.900 -0.135 0.000 0.997 30 G CA 0.136 45.166 45.100 -0.116 0.000 0.623 30 G HN 0.733 nan 8.290 nan 0.000 0.514 31 D N 0.912 121.185 120.400 -0.213 0.000 2.458 31 D HA 0.401 5.042 4.640 0.001 0.000 0.243 31 D C 0.711 176.855 176.300 -0.259 0.000 1.146 31 D CA 0.170 53.978 54.000 -0.320 0.000 0.877 31 D CB 1.569 41.917 40.800 -0.752 0.000 1.176 31 D HN 0.204 nan 8.370 nan 0.000 0.461 32 V N 4.267 124.189 119.914 0.014 0.000 2.461 32 V HA 0.294 4.414 4.120 0.001 0.000 0.275 32 V C 0.618 176.748 176.094 0.060 0.000 1.047 32 V CA -0.356 61.936 62.300 -0.012 0.000 0.955 32 V CB 0.732 32.573 31.823 0.030 0.000 0.988 32 V HN 0.330 nan 8.190 nan 0.000 0.471 33 I N 4.217 124.691 120.570 -0.160 0.000 2.509 33 I HA 0.431 4.601 4.170 0.001 0.000 0.293 33 I C -0.816 175.200 176.117 -0.168 0.000 1.020 33 I CA -0.697 60.529 61.300 -0.123 0.000 1.088 33 I CB 1.959 39.706 38.000 -0.421 0.000 1.267 33 I HN 0.586 nan 8.210 nan 0.000 0.430 34 H N 4.388 123.478 119.070 0.034 0.000 2.556 34 H HA 0.363 4.919 4.556 0.001 0.000 0.310 34 H C -0.636 174.751 175.328 0.099 0.000 1.057 34 H CA -0.464 55.612 56.048 0.047 0.000 1.264 34 H CB 1.254 31.030 29.762 0.023 0.000 1.404 34 H HN 0.178 nan 8.280 nan 0.000 0.462 35 V N 3.840 123.843 119.914 0.148 0.000 2.439 35 V HA 0.039 4.159 4.120 0.001 0.000 0.271 35 V C 1.183 177.290 176.094 0.021 0.000 1.040 35 V CA 0.538 62.923 62.300 0.142 0.000 1.002 35 V CB 0.708 32.537 31.823 0.009 0.000 1.000 35 V HN 1.054 nan 8.190 nan 0.000 0.477 36 T N 1.884 116.439 114.554 0.002 0.000 3.001 36 T HA 0.265 4.615 4.350 0.001 0.000 0.251 36 T C 0.580 175.202 174.700 -0.130 0.000 1.040 36 T CA -0.183 61.885 62.100 -0.054 0.000 0.985 36 T CB 0.318 69.166 68.868 -0.033 0.000 1.011 36 T HN 0.512 nan 8.240 nan 0.000 0.509 37 R N 0.406 120.781 120.500 -0.209 0.000 2.535 37 R HA 0.600 4.940 4.340 0.001 0.000 0.274 37 R C -2.416 173.724 176.300 -0.268 0.000 1.090 37 R CA -0.505 55.459 56.100 -0.227 0.000 0.930 37 R CB 2.257 32.392 30.300 -0.275 0.000 1.223 37 R HN 0.097 nan 8.270 nan 0.000 0.441 38 V N 3.991 123.768 119.914 -0.229 0.000 2.448 38 V HA 0.532 4.652 4.120 0.001 0.000 0.295 38 V C -0.647 175.474 176.094 0.045 0.000 1.025 38 V CA -0.656 61.460 62.300 -0.306 0.000 0.859 38 V CB 1.802 33.299 31.823 -0.543 0.000 0.988 38 V HN 0.711 nan 8.190 nan 0.000 0.431 39 E N 2.492 122.862 120.200 0.283 0.000 2.314 39 E HA 0.408 4.759 4.350 0.001 0.000 0.272 39 E C -0.723 176.064 176.600 0.311 0.000 0.884 39 E CA -0.810 55.761 56.400 0.286 0.000 0.753 39 E CB 2.681 32.589 29.700 0.346 0.000 1.213 39 E HN 0.918 nan 8.360 nan 0.000 0.432 40 E N -0.237 120.085 120.200 0.205 0.000 2.408 40 E HA 0.471 4.821 4.350 0.001 0.000 0.259 40 E C 0.844 177.549 176.600 0.176 0.000 1.110 40 E CA 0.141 56.653 56.400 0.187 0.000 0.929 40 E CB 0.420 30.191 29.700 0.119 0.000 0.971 40 E HN 0.632 nan 8.360 nan 0.000 0.438 41 G N -0.194 108.696 108.800 0.150 0.000 2.192 41 G HA2 0.091 4.051 3.960 0.001 0.000 0.193 41 G HA3 0.091 4.051 3.960 0.001 0.000 0.193 41 G C 0.872 175.875 174.900 0.171 0.000 0.999 41 G CA 0.091 45.275 45.100 0.140 0.000 0.659 41 G HN 1.709 nan 8.290 nan 0.000 0.503 42 G N -2.131 106.728 108.800 0.098 0.000 2.179 42 G HA2 -0.167 3.793 3.960 0.001 0.000 0.220 42 G HA3 -0.167 3.793 3.960 0.001 0.000 0.220 42 G C -0.004 174.677 174.900 -0.365 0.000 0.990 42 G CA 0.413 45.445 45.100 -0.113 0.000 0.646 42 G HN 1.194 nan 8.290 nan 0.000 0.517 43 W N -0.539 120.725 121.300 -0.060 0.000 2.883 43 W HA 0.806 5.466 4.660 0.000 0.000 0.335 43 W C -0.716 175.988 176.519 0.309 0.000 1.083 43 W CA -1.178 56.159 57.345 -0.013 0.000 1.233 43 W CB 1.096 30.587 29.460 0.052 0.000 1.412 43 W HN 0.046 nan 8.180 nan 0.000 0.490 44 W N 1.269 122.515 121.300 -0.089 0.000 2.902 44 W HA 0.536 5.196 4.660 0.000 0.000 0.346 44 W C -0.465 175.615 176.519 -0.732 0.000 1.139 44 W CA -1.759 55.380 57.345 -0.343 0.000 1.139 44 W CB 1.389 30.513 29.460 -0.559 0.000 1.439 44 W HN 0.210 nan 8.180 nan 0.000 0.558 45 E N 0.222 120.060 120.200 -0.603 0.000 2.227 45 E HA 0.681 5.032 4.350 0.001 0.000 0.268 45 E C -0.175 176.382 176.600 -0.072 0.000 0.907 45 E CA -0.399 55.538 56.400 -0.771 0.000 0.786 45 E CB 2.170 30.911 29.700 -1.598 0.000 1.191 45 E HN 0.589 nan 8.360 nan 0.000 0.411 46 G N 0.745 109.700 108.800 0.258 0.000 2.489 46 G HA2 0.436 4.396 3.960 0.001 0.000 0.305 46 G HA3 0.436 4.396 3.960 0.001 0.000 0.305 46 G C -1.109 173.959 174.900 0.279 0.000 1.311 46 G CA -0.202 45.108 45.100 0.349 0.000 0.813 46 G HN 0.568 nan 8.290 nan 0.000 0.480 47 T N -2.578 112.120 114.554 0.240 0.000 2.906 47 T HA 0.735 5.085 4.350 0.001 0.000 0.295 47 T C -1.201 173.644 174.700 0.242 0.000 1.061 47 T CA -0.669 61.550 62.100 0.197 0.000 1.000 47 T CB 2.184 71.112 68.868 0.100 0.000 1.103 47 T HN 1.008 nan 8.240 nan 0.000 0.486 48 H N 2.247 121.390 119.070 0.122 0.000 2.934 48 H HA 0.322 4.878 4.556 0.001 0.000 0.340 48 H C -0.060 175.318 175.328 0.085 0.000 1.008 48 H CA -0.256 55.853 56.048 0.103 0.000 1.317 48 H CB 1.030 30.842 29.762 0.083 0.000 1.670 48 H HN 0.812 nan 8.280 nan 0.000 0.516 49 N N 2.392 120.764 118.700 -0.547 0.000 1.156 49 N HA -0.246 4.495 4.740 0.001 0.000 0.125 49 N C 1.324 176.734 175.510 -0.168 0.000 0.726 49 N CA 2.292 55.105 53.050 -0.394 0.000 0.887 49 N CB -1.352 36.820 38.487 -0.524 0.000 1.163 49 N HN 0.801 nan 8.380 nan 0.000 0.564 50 G N 0.309 109.049 108.800 -0.100 0.000 2.985 50 G HA2 0.129 4.089 3.960 0.001 0.000 0.209 50 G HA3 0.129 4.089 3.960 0.001 0.000 0.209 50 G C 0.333 175.241 174.900 0.013 0.000 1.165 50 G CA 0.249 45.328 45.100 -0.035 0.000 0.776 50 G HN 0.326 nan 8.290 nan 0.000 0.541 51 R N -0.091 120.438 120.500 0.048 0.000 2.668 51 R HA 0.607 4.947 4.340 0.001 0.000 0.279 51 R C -0.420 175.961 176.300 0.135 0.000 0.976 51 R CA -0.375 55.789 56.100 0.107 0.000 0.978 51 R CB 1.542 31.938 30.300 0.160 0.000 1.133 51 R HN 0.177 nan 8.270 nan 0.000 0.484 52 T N -1.750 112.887 114.554 0.140 0.000 2.906 52 T HA 0.869 5.219 4.350 0.001 0.000 0.295 52 T C -0.040 174.773 174.700 0.189 0.000 1.061 52 T CA -0.707 61.480 62.100 0.146 0.000 1.000 52 T CB 2.340 71.259 68.868 0.084 0.000 1.103 52 T HN 0.818 nan 8.240 nan 0.000 0.486 53 G N -0.062 108.860 108.800 0.203 0.000 2.339 53 G HA2 0.381 4.341 3.960 0.001 0.000 0.302 53 G HA3 0.381 4.341 3.960 0.001 0.000 0.302 53 G C -2.061 173.022 174.900 0.305 0.000 1.425 53 G CA -1.221 44.035 45.100 0.258 0.000 0.899 53 G HN 0.765 nan 8.290 nan 0.000 0.619 54 W N 0.014 121.535 121.300 0.368 0.000 2.251 54 W HA 0.686 5.346 4.660 0.001 0.000 0.329 54 W C 0.390 177.272 176.519 0.604 0.000 1.234 54 W CA 0.192 57.755 57.345 0.362 0.000 1.228 54 W CB 0.979 30.566 29.460 0.212 0.000 1.135 54 W HN 0.569 nan 8.180 nan 0.000 0.576 55 F N -0.059 120.292 119.950 0.668 0.000 2.668 55 F HA 0.643 5.170 4.527 0.001 0.000 0.309 55 F C -3.052 172.384 175.800 -0.606 0.000 1.117 55 F CA -3.900 54.048 58.000 -0.086 0.000 0.951 55 F CB 0.476 39.570 39.000 0.156 0.000 1.323 55 F HN -0.018 nan 8.300 nan 0.000 0.451 56 P HA 0.144 nan 4.420 nan 0.000 0.271 56 P C 0.577 177.544 177.300 -0.555 0.000 1.233 56 P CA 0.096 62.392 63.100 -1.341 0.000 0.764 56 P CB 1.257 32.097 31.700 -1.433 0.000 0.825 57 S N 2.558 117.792 115.700 -0.777 0.000 2.442 57 S HA -0.167 4.303 4.470 0.001 0.000 0.236 57 S C 1.272 175.516 174.600 -0.594 0.000 1.007 57 S CA 0.988 58.552 58.200 -1.060 0.000 0.965 57 S CB -0.915 61.217 63.200 -1.780 0.000 0.773 57 S HN 0.495 nan 8.310 nan 0.000 0.504 58 N N -0.115 118.403 118.700 -0.303 0.000 2.398 58 N HA -0.003 4.737 4.740 0.001 0.000 0.188 58 N C 0.348 175.907 175.510 0.083 0.000 1.122 58 N CA 0.123 53.106 53.050 -0.111 0.000 0.866 58 N CB -0.681 37.748 38.487 -0.096 0.000 0.970 58 N HN 0.454 nan 8.380 nan 0.000 0.462 59 Y N 0.694 120.963 120.300 -0.052 0.000 2.457 59 Y HA 0.233 4.784 4.550 0.001 0.000 0.263 59 Y C 1.061 177.053 175.900 0.154 0.000 1.164 59 Y CA -0.661 57.565 58.100 0.211 0.000 1.274 59 Y CB 0.323 38.947 38.460 0.274 0.000 1.097 59 Y HN 0.030 nan 8.280 nan 0.000 0.523 60 V N -2.373 117.601 119.914 0.100 0.000 3.126 60 V HA 0.788 4.908 4.120 0.001 0.000 0.314 60 V C -0.616 175.449 176.094 -0.049 0.000 1.138 60 V CA -1.189 61.076 62.300 -0.058 0.000 1.034 60 V CB 2.725 34.495 31.823 -0.088 0.000 1.075 60 V HN -0.185 nan 8.190 nan 0.000 0.442 61 R N 0.475 120.938 120.500 -0.062 0.000 2.698 61 R HA 0.538 4.878 4.340 0.001 0.000 0.275 61 R C -1.159 175.137 176.300 -0.007 0.000 1.001 61 R CA -0.684 55.398 56.100 -0.030 0.000 0.896 61 R CB 1.954 32.214 30.300 -0.068 0.000 1.218 61 R HN 0.934 nan 8.270 nan 0.000 0.462 62 E N 1.549 121.768 120.200 0.033 0.000 2.413 62 E HA 0.178 4.529 4.350 0.001 0.000 0.263 62 E C 0.540 177.132 176.600 -0.013 0.000 1.015 62 E CA 0.207 56.626 56.400 0.032 0.000 0.916 62 E CB 0.484 30.214 29.700 0.050 0.000 0.947 62 E HN 0.315 nan 8.360 nan 0.000 0.440 63 I N 0.000 120.554 120.570 -0.027 0.000 0.000 63 I HA 0.000 4.170 4.170 0.001 0.000 0.000 63 I CA 0.000 61.276 61.300 -0.040 0.000 0.000 63 I CB 0.000 37.967 38.000 -0.056 0.000 0.000 63 I HN 0.000 nan 8.210 nan 0.000 0.000