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 2x18_1_G DATA FIRST_RESID 4 DATA SEQUENCE VTIVKEGWVQ KRGEYIKNWR PRYFLLKTDG SFIGYKEKPQ DVDLPYPLNN DATA SEQUENCE FSVAKCQLMK TERPKPNTFI IRCLQWTTVI ERTFHVDTPE EREEWTEAIQ DATA SEQUENCE AVADRLQRQE EERMN 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.103 176.094 0.015 0.000 1.182 4 V CA 0.000 62.308 62.300 0.013 0.000 1.235 4 V CB 0.000 31.834 31.823 0.018 0.000 1.184 5 T N 1.360 115.923 114.554 0.014 0.000 2.865 5 T HA 0.831 5.181 4.350 0.000 0.000 0.294 5 T C -0.646 174.067 174.700 0.021 0.000 1.119 5 T CA -0.816 61.293 62.100 0.015 0.000 1.007 5 T CB 1.981 70.852 68.868 0.005 0.000 1.225 5 T HN 0.432 nan 8.240 nan 0.000 0.515 6 I N 2.097 122.681 120.570 0.023 0.000 2.371 6 I HA 0.220 4.390 4.170 0.000 0.000 0.290 6 I C 1.092 177.212 176.117 0.006 0.000 1.028 6 I CA -0.535 60.785 61.300 0.033 0.000 1.345 6 I CB 1.489 39.514 38.000 0.042 0.000 1.407 6 I HN 0.506 nan 8.210 nan 0.000 0.501 7 V N 5.128 125.044 119.914 0.003 0.000 2.575 7 V HA 0.074 4.194 4.120 0.000 0.000 0.242 7 V C 0.622 176.660 176.094 -0.093 0.000 1.045 7 V CA 1.027 63.304 62.300 -0.038 0.000 1.065 7 V CB -0.239 31.563 31.823 -0.035 0.000 0.717 7 V HN 0.719 nan 8.190 nan 0.000 0.467 8 K N 0.456 120.799 120.400 -0.096 0.000 2.542 8 K HA 0.443 4.763 4.320 0.000 0.000 0.259 8 K C -1.615 174.908 176.600 -0.128 0.000 0.932 8 K CA -0.575 55.556 56.287 -0.260 0.000 0.820 8 K CB 2.226 34.340 32.500 -0.643 0.000 1.345 8 K HN 0.450 nan 8.250 nan 0.000 0.432 9 E N 1.573 121.678 120.200 -0.160 0.000 2.383 9 E HA 0.799 5.149 4.350 0.000 0.000 0.275 9 E C -0.652 175.860 176.600 -0.147 0.000 0.918 9 E CA -1.288 55.099 56.400 -0.022 0.000 0.764 9 E CB 2.300 32.033 29.700 0.055 0.000 1.252 9 E HN 0.714 nan 8.360 nan 0.000 0.449 10 G N 0.748 109.342 108.800 -0.345 0.000 2.316 10 G HA2 0.240 4.200 3.960 0.000 0.000 0.296 10 G HA3 0.240 4.200 3.960 0.000 0.000 0.296 10 G C -2.070 172.625 174.900 -0.342 0.000 1.399 10 G CA -1.214 43.712 45.100 -0.289 0.000 0.833 10 G HN 0.427 nan 8.290 nan 0.000 0.565 11 W N 0.565 121.921 121.300 0.093 0.000 2.266 11 W HA 0.499 5.159 4.660 0.000 0.000 0.317 11 W C 0.764 177.416 176.519 0.220 0.000 1.310 11 W CA -0.036 57.436 57.345 0.212 0.000 1.207 11 W CB 1.562 31.178 29.460 0.260 0.000 1.199 11 W HN 0.530 nan 8.180 nan 0.000 0.544 12 V N 0.790 120.987 119.914 0.472 0.000 3.040 12 V HA 0.513 4.633 4.120 0.000 0.000 0.312 12 V C -0.590 175.635 176.094 0.219 0.000 1.115 12 V CA -1.434 61.031 62.300 0.274 0.000 0.998 12 V CB 1.899 33.803 31.823 0.136 0.000 1.042 12 V HN 0.430 nan 8.190 nan 0.000 0.433 13 Q N 2.011 121.783 119.800 -0.046 0.000 2.243 13 Q HA 0.514 4.854 4.340 0.000 0.000 0.252 13 Q C -0.896 175.177 176.000 0.123 0.000 0.909 13 Q CA -0.277 55.482 55.803 -0.072 0.000 0.922 13 Q CB 2.239 30.600 28.738 -0.628 0.000 1.215 13 Q HN 0.833 nan 8.270 nan 0.000 0.427 14 K N 2.220 122.751 120.400 0.218 0.000 2.427 14 K HA 0.366 4.686 4.320 0.000 0.000 0.252 14 K C -0.745 175.819 176.600 -0.061 0.000 0.931 14 K CA -0.610 55.632 56.287 -0.075 0.000 0.793 14 K CB 1.665 34.046 32.500 -0.198 0.000 1.211 14 K HN 0.478 nan 8.250 nan 0.000 0.426 15 R N 1.242 121.502 120.500 -0.400 0.000 2.543 15 R HA 0.134 4.474 4.340 0.000 0.000 0.277 15 R C 0.551 176.661 176.300 -0.316 0.000 1.074 15 R CA -0.106 55.685 56.100 -0.515 0.000 1.076 15 R CB 0.730 30.583 30.300 -0.746 0.000 0.993 15 R HN 0.776 nan 8.270 nan 0.000 0.459 16 G N 0.877 109.545 108.800 -0.220 0.000 2.636 16 G HA2 -0.049 3.911 3.960 0.000 0.000 0.246 16 G HA3 -0.049 3.911 3.960 0.000 0.000 0.246 16 G C 0.538 175.335 174.900 -0.172 0.000 1.216 16 G CA -0.444 44.579 45.100 -0.128 0.000 0.854 16 G HN 0.615 nan 8.290 nan 0.000 0.572 17 E N 0.419 120.532 120.200 -0.145 0.000 2.107 17 E HA -0.056 4.294 4.350 0.000 0.000 0.191 17 E C 1.460 177.806 176.600 -0.423 0.000 0.982 17 E CA 1.282 57.495 56.400 -0.312 0.000 0.809 17 E CB 0.070 29.553 29.700 -0.361 0.000 0.756 17 E HN 0.724 nan 8.360 nan 0.000 0.459 18 Y N -0.586 119.669 120.300 -0.075 0.000 2.609 18 Y HA 0.296 4.846 4.550 0.000 0.000 0.281 18 Y C 1.173 177.031 175.900 -0.070 0.000 1.132 18 Y CA -0.058 58.006 58.100 -0.061 0.000 1.264 18 Y CB 0.949 39.384 38.460 -0.041 0.000 1.325 18 Y HN -0.188 nan 8.280 nan 0.000 0.514 19 I N 0.768 121.387 120.570 0.080 0.000 2.406 19 I HA 0.203 4.373 4.170 0.000 0.000 0.290 19 I C 0.447 176.519 176.117 -0.075 0.000 0.999 19 I CA -0.486 60.815 61.300 0.003 0.000 1.124 19 I CB 2.059 40.069 38.000 0.017 0.000 1.289 19 I HN -0.019 nan 8.210 nan 0.000 0.441 20 K N 2.770 123.097 120.400 -0.122 0.000 2.504 20 K HA 0.041 4.361 4.320 0.000 0.000 0.195 20 K C 0.212 176.626 176.600 -0.309 0.000 1.036 20 K CA 0.137 56.289 56.287 -0.225 0.000 0.984 20 K CB -0.210 32.156 32.500 -0.223 0.000 0.788 20 K HN 0.490 nan 8.250 nan 0.000 0.488 21 N N 0.920 119.509 118.700 -0.186 0.000 2.294 21 N HA -0.099 4.641 4.740 0.000 0.000 0.248 21 N C -0.624 174.802 175.510 -0.140 0.000 1.242 21 N CA 0.375 53.347 53.050 -0.131 0.000 0.848 21 N CB 0.217 38.696 38.487 -0.013 0.000 1.084 21 N HN 0.062 nan 8.380 nan 0.000 0.457 22 W N 1.586 122.890 121.300 0.007 0.000 2.216 22 W HA 0.286 4.946 4.660 0.000 0.000 0.326 22 W C 0.470 177.000 176.519 0.018 0.000 1.319 22 W CA -0.309 57.044 57.345 0.013 0.000 1.213 22 W CB 0.508 30.015 29.460 0.079 0.000 1.171 22 W HN 0.183 nan 8.180 nan 0.000 0.557 23 R N 3.290 123.952 120.500 0.271 0.000 2.673 23 R HA 0.430 4.770 4.340 0.000 0.000 0.281 23 R C -2.664 173.761 176.300 0.210 0.000 0.991 23 R CA -2.321 53.894 56.100 0.191 0.000 0.896 23 R CB 0.985 31.370 30.300 0.142 0.000 1.201 23 R HN 0.113 nan 8.270 nan 0.000 0.457 24 P HA 0.268 nan 4.420 nan 0.000 0.276 24 P C -0.873 176.706 177.300 0.465 0.000 1.230 24 P CA -0.301 62.975 63.100 0.293 0.000 0.776 24 P CB 0.979 32.760 31.700 0.136 0.000 0.888 25 R N 2.091 122.942 120.500 0.585 0.000 2.626 25 R HA 0.308 4.648 4.340 0.000 0.000 0.274 25 R C -1.344 175.133 176.300 0.295 0.000 1.031 25 R CA -0.801 55.556 56.100 0.428 0.000 0.898 25 R CB 1.773 32.281 30.300 0.347 0.000 1.222 25 R HN 0.500 nan 8.270 nan 0.000 0.455 26 Y N 2.185 122.318 120.300 -0.278 0.000 2.353 26 Y HA 0.410 4.960 4.550 0.000 0.000 0.340 26 Y C -1.004 174.751 175.900 -0.242 0.000 0.972 26 Y CA -0.341 57.444 58.100 -0.526 0.000 1.157 26 Y CB 0.527 38.376 38.460 -1.018 0.000 1.157 26 Y HN 0.426 nan 8.280 nan 0.000 0.495 27 F N 5.320 125.012 119.950 -0.430 0.000 2.492 27 F HA 0.565 5.092 4.527 0.000 0.000 0.327 27 F C -1.186 174.565 175.800 -0.082 0.000 1.079 27 F CA -0.862 56.951 58.000 -0.313 0.000 0.967 27 F CB 1.380 39.972 39.000 -0.679 0.000 1.169 27 F HN 0.216 nan 8.300 nan 0.000 0.472 28 L N 3.968 125.320 121.223 0.215 0.000 2.356 28 L HA 0.486 4.826 4.340 0.000 0.000 0.277 28 L C -1.060 176.071 176.870 0.434 0.000 0.996 28 L CA -0.590 54.434 54.840 0.305 0.000 0.822 28 L CB 1.563 43.764 42.059 0.237 0.000 1.256 28 L HN 0.402 nan 8.230 nan 0.000 0.413 29 L N 4.541 126.067 121.223 0.506 0.000 2.272 29 L HA 0.543 4.883 4.340 0.000 0.000 0.289 29 L C -0.442 176.538 176.870 0.183 0.000 1.032 29 L CA 0.060 55.147 54.840 0.411 0.000 0.810 29 L CB 0.452 42.727 42.059 0.360 0.000 1.205 29 L HN 0.492 nan 8.230 nan 0.000 0.422 30 K N 2.076 122.553 120.400 0.128 0.000 2.185 30 K HA 0.386 4.706 4.320 0.000 0.000 0.240 30 K C 0.937 177.556 176.600 0.033 0.000 0.983 30 K CA 0.069 56.397 56.287 0.069 0.000 0.873 30 K CB 1.662 34.201 32.500 0.065 0.000 1.118 30 K HN 0.728 nan 8.250 nan 0.000 0.441 31 T N -2.366 112.199 114.554 0.018 0.000 2.929 31 T HA -0.148 4.202 4.350 0.000 0.000 0.271 31 T C 1.101 175.803 174.700 0.003 0.000 1.085 31 T CA 1.458 63.560 62.100 0.004 0.000 1.125 31 T CB -0.308 68.560 68.868 0.001 0.000 0.874 31 T HN 0.686 nan 8.240 nan 0.000 0.494 32 D N 1.043 121.450 120.400 0.011 0.000 2.349 32 D HA 0.204 4.844 4.640 0.000 0.000 0.224 32 D C 1.643 177.947 176.300 0.006 0.000 1.029 32 D CA 0.557 54.563 54.000 0.010 0.000 0.879 32 D CB -0.809 40.000 40.800 0.015 0.000 0.906 32 D HN 0.601 nan 8.370 nan 0.000 0.528 33 G N 0.013 108.815 108.800 0.002 0.000 2.175 33 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 33 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 33 G C 0.312 175.210 174.900 -0.003 0.000 0.982 33 G CA 0.247 45.342 45.100 -0.009 0.000 0.641 33 G HN 0.642 nan 8.290 nan 0.000 0.527 34 S N 0.117 115.827 115.700 0.016 0.000 2.549 34 S HA 0.612 5.082 4.470 0.000 0.000 0.279 34 S C -0.529 174.114 174.600 0.072 0.000 1.321 34 S CA -0.301 57.907 58.200 0.013 0.000 1.054 34 S CB 1.826 65.035 63.200 0.015 0.000 0.899 34 S HN 0.880 nan 8.310 nan 0.000 0.497 35 F N 2.610 122.389 119.950 -0.285 0.000 2.500 35 F HA 0.585 5.112 4.527 0.000 0.000 0.349 35 F C -1.071 174.584 175.800 -0.242 0.000 1.127 35 F CA -1.939 55.868 58.000 -0.320 0.000 0.998 35 F CB 0.472 39.052 39.000 -0.699 0.000 1.237 35 F HN 0.517 nan 8.300 nan 0.000 0.439 36 I N 4.651 125.117 120.570 -0.175 0.000 2.406 36 I HA 0.575 4.745 4.170 0.000 0.000 0.290 36 I C 0.277 175.902 176.117 -0.820 0.000 0.999 36 I CA -0.817 60.257 61.300 -0.376 0.000 1.124 36 I CB 2.009 39.878 38.000 -0.219 0.000 1.289 36 I HN 0.668 nan 8.210 nan 0.000 0.441 37 G N 5.316 113.367 108.800 -1.249 0.000 2.470 37 G HA2 0.677 4.637 3.960 0.000 0.000 0.320 37 G HA3 0.677 4.637 3.960 0.000 0.000 0.320 37 G C -1.527 172.817 174.900 -0.928 0.000 1.245 37 G CA -0.266 43.780 45.100 -1.756 0.000 0.935 37 G HN 0.413 nan 8.290 nan 0.000 0.476 38 Y N 0.314 120.330 120.300 -0.474 0.000 2.562 38 Y HA 0.401 4.952 4.550 0.000 0.000 0.343 38 Y C 1.489 177.317 175.900 -0.120 0.000 1.025 38 Y CA -1.030 56.936 58.100 -0.222 0.000 1.082 38 Y CB 2.829 41.188 38.460 -0.169 0.000 1.264 38 Y HN 0.561 nan 8.280 nan 0.000 0.478 39 K N 0.452 120.937 120.400 0.142 0.000 2.147 39 K HA -0.080 4.240 4.320 0.000 0.000 0.205 39 K C -0.145 176.598 176.600 0.239 0.000 1.049 39 K CA 1.544 57.931 56.287 0.167 0.000 0.936 39 K CB 0.281 32.858 32.500 0.129 0.000 0.722 39 K HN 0.708 nan 8.250 nan 0.000 0.446 40 E N -0.800 119.467 120.200 0.111 0.000 2.449 40 E HA 0.212 4.563 4.350 0.000 0.000 0.278 40 E C -1.489 174.917 176.600 -0.323 0.000 0.992 40 E CA -1.277 55.145 56.400 0.036 0.000 0.807 40 E CB 0.562 30.300 29.700 0.063 0.000 1.350 40 E HN 0.210 nan 8.360 nan 0.000 0.462 41 K N 1.612 121.671 120.400 -0.569 0.000 2.419 41 K HA 0.152 4.472 4.320 0.000 0.000 0.282 41 K C -1.477 174.778 176.600 -0.574 0.000 1.056 41 K CA -1.260 54.426 56.287 -1.003 0.000 1.035 41 K CB 0.619 32.531 32.500 -0.980 0.000 0.921 41 K HN 0.314 nan 8.250 nan 0.000 0.472 42 P HA -0.157 nan 4.420 nan 0.000 0.220 42 P C 0.319 177.421 177.300 -0.329 0.000 1.148 42 P CA 1.204 63.967 63.100 -0.561 0.000 0.803 42 P CB 0.286 31.437 31.700 -0.914 0.000 0.782 43 Q N 0.260 119.882 119.800 -0.295 0.000 2.135 43 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 43 Q C 1.477 177.389 176.000 -0.147 0.000 0.981 43 Q CA 1.517 57.210 55.803 -0.184 0.000 0.856 43 Q CB -1.001 27.643 28.738 -0.156 0.000 0.902 43 Q HN 0.279 nan 8.270 nan 0.000 0.425 44 D N -0.690 119.608 120.400 -0.170 0.000 2.352 44 D HA 0.122 4.762 4.640 0.000 0.000 0.232 44 D C 0.099 176.350 176.300 -0.081 0.000 1.055 44 D CA 0.556 54.491 54.000 -0.109 0.000 0.891 44 D CB 0.014 40.755 40.800 -0.099 0.000 0.897 44 D HN 0.281 nan 8.370 nan 0.000 0.529 45 V N -1.205 118.653 119.914 -0.093 0.000 3.049 45 V HA 0.517 4.637 4.120 0.000 0.000 0.309 45 V C 0.907 176.968 176.094 -0.056 0.000 1.148 45 V CA -0.211 62.051 62.300 -0.063 0.000 0.990 45 V CB 1.719 33.507 31.823 -0.058 0.000 1.039 45 V HN -0.091 nan 8.190 nan 0.000 0.430 46 D N 1.517 121.897 120.400 -0.033 0.000 2.123 46 D HA 0.479 5.119 4.640 0.000 0.000 0.200 46 D C 0.822 177.110 176.300 -0.020 0.000 0.976 46 D CA 2.291 56.276 54.000 -0.025 0.000 0.831 46 D CB 0.039 40.830 40.800 -0.015 0.000 0.974 46 D HN 2.200 nan 8.370 nan 0.000 0.469 47 L N 1.302 122.518 121.223 -0.012 0.000 2.495 47 L HA 0.647 4.987 4.340 0.000 0.000 0.248 47 L C -2.505 174.375 176.870 0.017 0.000 1.229 47 L CA -1.344 53.498 54.840 0.004 0.000 0.942 47 L CB 0.458 42.524 42.059 0.010 0.000 1.242 47 L HN 0.246 nan 8.230 nan 0.000 0.484 48 P HA 0.589 nan 4.420 nan 0.000 0.280 48 P C -0.788 176.621 177.300 0.183 0.000 1.244 48 P CA 0.172 63.311 63.100 0.066 0.000 0.784 48 P CB 0.617 32.262 31.700 -0.092 0.000 0.913 49 Y N 1.555 121.980 120.300 0.207 0.000 2.329 49 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 49 Y C -2.521 173.378 175.900 -0.001 0.000 0.992 49 Y CA -2.799 55.364 58.100 0.105 0.000 1.151 49 Y CB 1.108 39.598 38.460 0.050 0.000 1.150 49 Y HN 0.371 nan 8.280 nan 0.000 0.450 50 P HA 0.306 nan 4.420 nan 0.000 0.265 50 P C 0.722 177.864 177.300 -0.264 0.000 1.193 50 P CA 0.070 62.863 63.100 -0.513 0.000 0.765 50 P CB 1.273 32.672 31.700 -0.501 0.000 0.823 51 L N 1.570 122.629 121.223 -0.273 0.000 2.416 51 L HA 0.111 4.451 4.340 0.000 0.000 0.216 51 L C 0.245 177.056 176.870 -0.098 0.000 1.098 51 L CA 0.811 55.573 54.840 -0.130 0.000 0.840 51 L CB -0.268 41.744 42.059 -0.078 0.000 0.981 51 L HN 0.428 nan 8.230 nan 0.000 0.462 52 N N -0.313 118.275 118.700 -0.186 0.000 2.264 52 N HA 0.384 5.125 4.740 0.000 0.000 0.288 52 N C -1.087 174.372 175.510 -0.084 0.000 1.094 52 N CA -0.611 52.427 53.050 -0.019 0.000 0.817 52 N CB 1.374 39.957 38.487 0.160 0.000 1.604 52 N HN -0.170 nan 8.380 nan 0.000 0.473 53 N N 1.676 120.425 118.700 0.082 0.000 2.655 53 N HA 0.358 5.098 4.740 0.000 0.000 0.277 53 N C -2.096 173.507 175.510 0.154 0.000 1.177 53 N CA -0.610 52.441 53.050 0.002 0.000 0.882 53 N CB 0.449 38.908 38.487 -0.047 0.000 1.481 53 N HN 0.492 nan 8.380 nan 0.000 0.547 54 F N 0.087 120.094 119.950 0.094 0.000 2.626 54 F HA 0.712 5.239 4.527 0.000 0.000 0.311 54 F C -0.067 175.791 175.800 0.097 0.000 1.088 54 F CA -1.118 56.921 58.000 0.066 0.000 0.949 54 F CB 1.216 40.255 39.000 0.065 0.000 1.322 54 F HN 0.139 nan 8.300 nan 0.000 0.461 55 S N 0.401 116.229 115.700 0.212 0.000 2.537 55 S HA 0.443 4.913 4.470 0.000 0.000 0.275 55 S C 0.581 175.287 174.600 0.176 0.000 1.272 55 S CA -0.185 58.076 58.200 0.103 0.000 1.050 55 S CB 1.305 64.525 63.200 0.034 0.000 0.961 55 S HN 1.242 nan 8.310 nan 0.000 0.496 56 V N 2.946 122.897 119.914 0.062 0.000 3.649 56 V HA 0.522 4.642 4.120 0.000 0.000 0.275 56 V C 0.871 176.971 176.094 0.010 0.000 1.281 56 V CA 0.147 62.470 62.300 0.038 0.000 1.143 56 V CB -1.220 30.548 31.823 -0.091 0.000 0.892 56 V HN 0.878 nan 8.190 nan 0.000 0.441 57 A N 1.195 124.020 122.820 0.008 0.000 2.567 57 A HA 0.322 4.642 4.320 0.000 0.000 0.240 57 A C 1.183 178.766 177.584 -0.002 0.000 1.053 57 A CA 0.806 52.841 52.037 -0.003 0.000 0.755 57 A CB -0.363 18.633 19.000 -0.006 0.000 0.978 57 A HN 0.721 nan 8.150 nan 0.000 0.507 58 K N -0.558 119.839 120.400 -0.005 0.000 3.341 58 K HA -0.221 4.099 4.320 0.000 0.000 0.305 58 K C 0.482 177.082 176.600 0.000 0.000 1.270 58 K CA 0.886 57.172 56.287 -0.003 0.000 0.897 58 K CB -2.979 29.519 32.500 -0.003 0.000 1.264 58 K HN 1.199 nan 8.250 nan 0.000 0.468 59 C N -0.036 119.266 119.300 0.003 0.000 2.649 59 C HA 0.446 4.906 4.460 0.000 0.000 0.377 59 C C 0.626 175.620 174.990 0.007 0.000 1.321 59 C CA -0.604 58.421 59.018 0.011 0.000 2.368 59 C CB 0.692 28.447 27.740 0.025 0.000 2.597 59 C HN 0.346 nan 8.230 nan 0.000 0.678 60 Q N 0.715 120.523 119.800 0.014 0.000 2.348 60 Q HA 0.793 5.133 4.340 0.000 0.000 0.271 60 Q C -1.164 174.855 176.000 0.033 0.000 1.067 60 Q CA -0.556 55.257 55.803 0.016 0.000 0.839 60 Q CB 2.102 30.849 28.738 0.014 0.000 1.354 60 Q HN 0.750 nan 8.270 nan 0.000 0.447 61 L N 1.886 123.131 121.223 0.036 0.000 2.408 61 L HA 0.615 4.955 4.340 0.000 0.000 0.268 61 L C -1.053 175.857 176.870 0.068 0.000 0.986 61 L CA -0.489 54.388 54.840 0.062 0.000 0.820 61 L CB 1.808 43.891 42.059 0.038 0.000 1.303 61 L HN 0.521 nan 8.230 nan 0.000 0.411 62 M N 2.833 122.495 119.600 0.102 0.000 2.393 62 M HA 0.483 4.963 4.480 0.000 0.000 0.299 62 M C -1.107 175.277 176.300 0.140 0.000 1.103 62 M CA -0.468 54.889 55.300 0.095 0.000 0.910 62 M CB 2.777 35.423 32.600 0.076 0.000 1.659 62 M HN 0.328 nan 8.290 nan 0.000 0.445 63 K N 1.147 121.618 120.400 0.119 0.000 2.292 63 K HA 0.751 5.071 4.320 0.000 0.000 0.257 63 K C -0.866 175.801 176.600 0.113 0.000 0.940 63 K CA -0.628 55.746 56.287 0.145 0.000 0.811 63 K CB 2.411 34.980 32.500 0.114 0.000 1.120 63 K HN 0.602 nan 8.250 nan 0.000 0.428 64 T N 0.601 115.230 114.554 0.126 0.000 2.841 64 T HA 0.248 4.598 4.350 0.000 0.000 0.296 64 T C -0.438 174.314 174.700 0.086 0.000 1.166 64 T CA -0.502 61.654 62.100 0.093 0.000 1.007 64 T CB 1.275 70.196 68.868 0.088 0.000 1.253 64 T HN 0.512 nan 8.240 nan 0.000 0.511 65 E N 0.874 121.109 120.200 0.058 0.000 2.562 65 E HA 0.259 4.609 4.350 0.000 0.000 0.214 65 E C -0.035 176.579 176.600 0.022 0.000 0.979 65 E CA 0.002 56.425 56.400 0.037 0.000 1.002 65 E CB 0.715 30.431 29.700 0.028 0.000 1.048 65 E HN 0.249 nan 8.360 nan 0.000 0.488 66 R N 1.174 121.697 120.500 0.038 0.000 2.628 66 R HA 0.313 4.653 4.340 0.000 0.000 0.288 66 R C -1.805 174.533 176.300 0.063 0.000 0.980 66 R CA -1.628 54.494 56.100 0.036 0.000 0.891 66 R CB 1.377 31.693 30.300 0.028 0.000 1.188 66 R HN -0.146 nan 8.270 nan 0.000 0.450 67 P HA -0.010 nan 4.420 nan 0.000 0.225 67 P C -0.217 177.093 177.300 0.016 0.000 1.156 67 P CA 0.847 63.985 63.100 0.063 0.000 0.787 67 P CB 0.677 32.438 31.700 0.101 0.000 0.802 68 K N 0.694 121.089 120.400 -0.008 0.000 2.244 68 K HA 0.433 4.753 4.320 0.000 0.000 0.260 68 K C -2.641 173.857 176.600 -0.170 0.000 0.951 68 K CA -2.597 53.553 56.287 -0.228 0.000 0.826 68 K CB 1.387 33.492 32.500 -0.658 0.000 1.108 68 K HN -0.080 nan 8.250 nan 0.000 0.433 69 P HA 0.045 nan 4.420 nan 0.000 0.268 69 P C -0.396 176.889 177.300 -0.026 0.000 1.208 69 P CA 0.145 63.209 63.100 -0.061 0.000 0.777 69 P CB 0.362 32.032 31.700 -0.049 0.000 0.875 70 N N -2.049 116.688 118.700 0.063 0.000 2.747 70 N HA -0.123 4.617 4.740 0.000 0.000 0.249 70 N C -0.650 175.006 175.510 0.243 0.000 1.107 70 N CA 0.997 54.138 53.050 0.152 0.000 0.707 70 N CB -2.227 36.354 38.487 0.157 0.000 1.054 70 N HN 0.379 nan 8.380 nan 0.000 0.555 71 T N 1.296 115.971 114.554 0.202 0.000 2.897 71 T HA 0.541 4.891 4.350 0.000 0.000 0.294 71 T C 0.275 175.188 174.700 0.354 0.000 1.004 71 T CA -0.305 61.949 62.100 0.256 0.000 1.106 71 T CB 0.451 69.445 68.868 0.210 0.000 0.949 71 T HN 0.270 nan 8.240 nan 0.000 0.520 72 F N 1.024 121.105 119.950 0.220 0.000 2.556 72 F HA 0.805 5.332 4.527 0.000 0.000 0.314 72 F C -1.134 174.807 175.800 0.235 0.000 1.106 72 F CA -1.521 56.584 58.000 0.175 0.000 0.911 72 F CB 0.916 39.984 39.000 0.113 0.000 1.190 72 F HN 0.293 nan 8.300 nan 0.000 0.448 73 I N 4.486 125.227 120.570 0.285 0.000 2.378 73 I HA 0.409 4.580 4.170 0.000 0.000 0.291 73 I C -0.662 175.576 176.117 0.203 0.000 0.992 73 I CA -0.749 60.660 61.300 0.183 0.000 1.154 73 I CB 1.930 39.988 38.000 0.097 0.000 1.315 73 I HN 0.584 nan 8.210 nan 0.000 0.448 74 I N 6.119 126.811 120.570 0.205 0.000 2.330 74 I HA 0.379 4.549 4.170 0.000 0.000 0.289 74 I C 0.235 176.388 176.117 0.060 0.000 1.001 74 I CA -0.591 60.803 61.300 0.156 0.000 1.193 74 I CB 1.199 39.335 38.000 0.227 0.000 1.345 74 I HN 0.548 nan 8.210 nan 0.000 0.461 75 R N 6.331 126.853 120.500 0.037 0.000 2.205 75 R HA 0.450 4.790 4.340 0.000 0.000 0.342 75 R C -1.187 175.109 176.300 -0.007 0.000 1.058 75 R CA -0.312 55.786 56.100 -0.003 0.000 0.904 75 R CB 0.504 30.805 30.300 0.002 0.000 1.089 75 R HN 0.699 nan 8.270 nan 0.000 0.471 76 C N 5.114 124.387 119.300 -0.045 0.000 2.358 76 C HA 0.515 4.975 4.460 0.000 0.000 0.342 76 C C -0.433 174.522 174.990 -0.059 0.000 1.234 76 C CA -0.907 58.083 59.018 -0.047 0.000 1.969 76 C CB 0.751 28.405 27.740 -0.143 0.000 2.346 76 C HN 0.728 nan 8.230 nan 0.000 0.525 77 L N 2.824 124.018 121.223 -0.048 0.000 2.365 77 L HA 0.716 5.056 4.340 0.000 0.000 0.273 77 L C -0.193 176.593 176.870 -0.139 0.000 1.000 77 L CA 0.281 55.082 54.840 -0.066 0.000 0.819 77 L CB 1.413 43.452 42.059 -0.034 0.000 1.284 77 L HN 0.881 nan 8.230 nan 0.000 0.418 78 Q N 4.725 124.404 119.800 -0.200 0.000 2.309 78 Q HA 0.557 4.897 4.340 0.000 0.000 0.254 78 Q C -0.434 175.364 176.000 -0.335 0.000 0.938 78 Q CA -0.281 55.214 55.803 -0.513 0.000 0.789 78 Q CB 0.556 28.837 28.738 -0.762 0.000 1.313 78 Q HN 0.765 nan 8.270 nan 0.000 0.438 79 W N -0.059 121.255 121.300 0.023 0.000 2.415 79 W HA -0.382 4.278 4.660 0.000 0.000 0.295 79 W C 1.592 178.118 176.519 0.012 0.000 1.773 79 W CA 3.284 60.639 57.345 0.017 0.000 1.863 79 W CB -1.990 27.478 29.460 0.014 0.000 0.927 79 W HN 1.289 nan 8.180 nan 0.000 0.461 80 T N -2.037 112.677 114.554 0.266 0.000 3.054 80 T HA 0.263 4.613 4.350 0.000 0.000 0.255 80 T C 0.430 175.191 174.700 0.101 0.000 1.035 80 T CA 0.902 63.084 62.100 0.136 0.000 0.941 80 T CB 0.037 68.969 68.868 0.107 0.000 1.026 80 T HN 0.195 nan 8.240 nan 0.000 0.533 81 T N 2.909 117.540 114.554 0.128 0.000 2.780 81 T HA 0.518 4.868 4.350 0.000 0.000 0.294 81 T C -0.162 174.545 174.700 0.013 0.000 0.949 81 T CA -0.426 61.722 62.100 0.081 0.000 1.074 81 T CB 1.456 70.403 68.868 0.131 0.000 0.910 81 T HN 0.100 nan 8.240 nan 0.000 0.501 82 V N 5.570 125.483 119.914 -0.003 0.000 2.407 82 V HA 0.453 4.573 4.120 0.000 0.000 0.278 82 V C 0.078 176.139 176.094 -0.055 0.000 1.037 82 V CA -0.573 61.709 62.300 -0.030 0.000 0.900 82 V CB 0.720 32.530 31.823 -0.022 0.000 0.983 82 V HN 0.771 nan 8.190 nan 0.000 0.459 83 I N 4.239 124.755 120.570 -0.090 0.000 2.478 83 I HA 0.411 4.581 4.170 0.000 0.000 0.287 83 I C -0.071 175.958 176.117 -0.146 0.000 1.042 83 I CA -0.487 60.734 61.300 -0.131 0.000 1.067 83 I CB 2.104 39.997 38.000 -0.178 0.000 1.233 83 I HN 0.576 nan 8.210 nan 0.000 0.431 84 E N 6.481 126.601 120.200 -0.133 0.000 2.227 84 E HA 0.453 4.803 4.350 0.000 0.000 0.282 84 E C -0.737 175.755 176.600 -0.180 0.000 1.015 84 E CA -0.639 55.688 56.400 -0.122 0.000 0.823 84 E CB 1.552 31.201 29.700 -0.086 0.000 1.081 84 E HN 0.402 nan 8.360 nan 0.000 0.396 85 R N 1.617 122.017 120.500 -0.166 0.000 2.562 85 R HA 0.406 4.746 4.340 0.000 0.000 0.298 85 R C -0.814 175.366 176.300 -0.200 0.000 0.961 85 R CA -0.558 55.395 56.100 -0.244 0.000 0.881 85 R CB 2.071 32.213 30.300 -0.264 0.000 1.159 85 R HN 0.355 nan 8.270 nan 0.000 0.450 86 T N 3.379 117.657 114.554 -0.460 0.000 2.792 86 T HA 0.559 4.909 4.350 0.000 0.000 0.280 86 T C -0.945 173.411 174.700 -0.574 0.000 0.990 86 T CA -0.389 61.507 62.100 -0.339 0.000 0.960 86 T CB 0.581 69.277 68.868 -0.287 0.000 0.939 86 T HN 0.247 nan 8.240 nan 0.000 0.439 87 F N 2.385 122.208 119.950 -0.211 0.000 2.603 87 F HA 0.591 5.118 4.527 0.000 0.000 0.317 87 F C 0.440 176.116 175.800 -0.208 0.000 1.066 87 F CA -0.989 56.786 58.000 -0.375 0.000 0.941 87 F CB 1.894 40.062 39.000 -1.387 0.000 1.291 87 F HN 0.633 nan 8.300 nan 0.000 0.472 88 H N -0.255 118.769 119.070 -0.077 0.000 3.012 88 H HA 0.812 5.368 4.556 0.000 0.000 0.367 88 H C -1.800 173.542 175.328 0.023 0.000 1.211 88 H CA -1.003 54.981 56.048 -0.106 0.000 1.139 88 H CB 1.319 30.862 29.762 -0.365 0.000 1.838 88 H HN 0.621 nan 8.280 nan 0.000 0.550 89 V N -0.684 119.372 119.914 0.237 0.000 3.145 89 V HA 0.382 4.502 4.120 0.000 0.000 0.311 89 V C 0.024 176.261 176.094 0.239 0.000 1.238 89 V CA -0.713 61.721 62.300 0.224 0.000 1.066 89 V CB 1.918 33.953 31.823 0.354 0.000 1.144 89 V HN 0.834 nan 8.190 nan 0.000 0.465 90 D N 0.441 120.946 120.400 0.176 0.000 2.379 90 D HA 0.215 4.855 4.640 0.000 0.000 0.208 90 D C 0.659 177.020 176.300 0.101 0.000 1.065 90 D CA 1.236 55.312 54.000 0.127 0.000 0.848 90 D CB 0.686 41.540 40.800 0.091 0.000 0.949 90 D HN 0.991 nan 8.370 nan 0.000 0.509 91 T N -3.326 111.297 114.554 0.115 0.000 2.896 91 T HA 0.383 4.733 4.350 0.000 0.000 0.297 91 T C -2.362 172.395 174.700 0.095 0.000 1.108 91 T CA -1.490 60.662 62.100 0.086 0.000 1.004 91 T CB 2.851 71.758 68.868 0.066 0.000 1.159 91 T HN -0.353 nan 8.240 nan 0.000 0.499 92 P HA 0.026 nan 4.420 nan 0.000 0.221 92 P C 0.902 178.231 177.300 0.048 0.000 1.150 92 P CA 0.951 64.090 63.100 0.065 0.000 0.800 92 P CB 0.260 31.987 31.700 0.046 0.000 0.787 93 E N 0.271 120.492 120.200 0.035 0.000 2.072 93 E HA -0.188 4.162 4.350 0.000 0.000 0.191 93 E C 2.115 178.718 176.600 0.004 0.000 0.985 93 E CA 1.082 57.489 56.400 0.011 0.000 0.801 93 E CB -0.602 29.101 29.700 0.005 0.000 0.750 93 E HN 0.218 nan 8.360 nan 0.000 0.452 94 E N 0.819 121.044 120.200 0.042 0.000 2.072 94 E HA -0.172 4.178 4.350 0.000 0.000 0.191 94 E C 2.012 178.677 176.600 0.109 0.000 0.985 94 E CA 1.250 57.685 56.400 0.059 0.000 0.801 94 E CB -0.008 29.774 29.700 0.136 0.000 0.750 94 E HN 0.133 nan 8.360 nan 0.000 0.452 95 R N 0.199 120.786 120.500 0.146 0.000 2.073 95 R HA -0.189 4.151 4.340 0.000 0.000 0.234 95 R C 2.102 178.367 176.300 -0.058 0.000 1.134 95 R CA 1.825 57.995 56.100 0.116 0.000 0.952 95 R CB -0.254 30.150 30.300 0.173 0.000 0.850 95 R HN 0.070 nan 8.270 nan 0.000 0.433 96 E N 0.714 120.892 120.200 -0.037 0.000 2.110 96 E HA -0.177 4.173 4.350 0.000 0.000 0.193 96 E C 1.624 178.154 176.600 -0.116 0.000 0.988 96 E CA 1.670 58.026 56.400 -0.072 0.000 0.804 96 E CB 0.041 29.715 29.700 -0.043 0.000 0.745 96 E HN 0.439 nan 8.360 nan 0.000 0.458 97 E N -0.863 119.252 120.200 -0.141 0.000 2.070 97 E HA -0.227 4.123 4.350 0.000 0.000 0.197 97 E C 1.991 178.418 176.600 -0.287 0.000 1.004 97 E CA 1.415 57.675 56.400 -0.233 0.000 0.805 97 E CB -0.373 29.142 29.700 -0.308 0.000 0.744 97 E HN 0.450 nan 8.360 nan 0.000 0.451 98 W N 0.794 121.916 121.300 -0.297 0.000 2.379 98 W HA -0.166 4.494 4.660 0.000 0.000 0.307 98 W C 2.964 179.183 176.519 -0.500 0.000 1.200 98 W CA 1.683 58.760 57.345 -0.446 0.000 1.297 98 W CB -0.441 28.581 29.460 -0.730 0.000 1.140 98 W HN 0.158 nan 8.180 nan 0.000 0.507 99 T N -2.336 112.058 114.554 -0.268 0.000 2.904 99 T HA -0.108 4.242 4.350 0.000 0.000 0.267 99 T C 1.344 175.959 174.700 -0.141 0.000 1.059 99 T CA 1.393 63.352 62.100 -0.235 0.000 1.137 99 T CB -0.433 68.316 68.868 -0.198 0.000 0.879 99 T HN 0.188 nan 8.240 nan 0.000 0.467 100 E N 1.599 121.723 120.200 -0.127 0.000 2.051 100 E HA 0.002 4.352 4.350 0.000 0.000 0.192 100 E C 2.653 179.189 176.600 -0.107 0.000 0.991 100 E CA 1.097 57.435 56.400 -0.103 0.000 0.799 100 E CB -0.369 29.271 29.700 -0.100 0.000 0.748 100 E HN 0.656 nan 8.360 nan 0.000 0.449 101 A N 1.031 123.774 122.820 -0.128 0.000 1.902 101 A HA -0.174 4.146 4.320 0.000 0.000 0.217 101 A C 2.179 179.698 177.584 -0.109 0.000 1.181 101 A CA 1.123 53.087 52.037 -0.122 0.000 0.623 101 A CB -0.607 18.297 19.000 -0.160 0.000 0.818 101 A HN 0.140 nan 8.150 nan 0.000 0.443 102 I N -0.906 119.586 120.570 -0.130 0.000 2.179 102 I HA -0.292 3.878 4.170 0.000 0.000 0.242 102 I C 2.773 178.820 176.117 -0.117 0.000 1.088 102 I CA 1.863 63.060 61.300 -0.171 0.000 1.357 102 I CB -0.295 37.555 38.000 -0.250 0.000 1.051 102 I HN 0.377 nan 8.210 nan 0.000 0.409 103 Q N 1.109 120.852 119.800 -0.095 0.000 2.124 103 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 103 Q C 2.105 178.071 176.000 -0.058 0.000 0.977 103 Q CA 2.151 57.914 55.803 -0.066 0.000 0.850 103 Q CB -0.288 28.417 28.738 -0.056 0.000 0.901 103 Q HN 0.512 nan 8.270 nan 0.000 0.429 104 A N -0.862 121.920 122.820 -0.063 0.000 1.930 104 A HA -0.079 4.241 4.320 0.000 0.000 0.217 104 A C 2.235 179.791 177.584 -0.048 0.000 1.175 104 A CA 1.411 53.416 52.037 -0.053 0.000 0.627 104 A CB -0.639 18.327 19.000 -0.057 0.000 0.815 104 A HN 0.260 nan 8.150 nan 0.000 0.443 105 V N -0.112 119.768 119.914 -0.056 0.000 2.358 105 V HA -0.232 3.888 4.120 0.000 0.000 0.246 105 V C 3.059 179.129 176.094 -0.040 0.000 1.047 105 V CA 1.874 64.146 62.300 -0.047 0.000 1.035 105 V CB -1.177 30.613 31.823 -0.055 0.000 0.658 105 V HN 0.601 nan 8.190 nan 0.000 0.452 106 A N -0.051 122.742 122.820 -0.046 0.000 1.902 106 A HA -0.258 4.062 4.320 0.000 0.000 0.217 106 A C 1.976 179.545 177.584 -0.024 0.000 1.181 106 A CA 2.074 54.091 52.037 -0.033 0.000 0.623 106 A CB -0.627 18.353 19.000 -0.034 0.000 0.818 106 A HN 0.546 nan 8.150 nan 0.000 0.443 107 D N -0.795 119.589 120.400 -0.027 0.000 2.117 107 D HA -0.154 4.486 4.640 0.000 0.000 0.197 107 D C 2.064 178.354 176.300 -0.017 0.000 0.987 107 D CA 1.358 55.345 54.000 -0.021 0.000 0.829 107 D CB -0.366 40.420 40.800 -0.023 0.000 0.961 107 D HN 0.572 nan 8.370 nan 0.000 0.460 108 R N 0.603 121.091 120.500 -0.020 0.000 2.081 108 R HA -0.081 4.259 4.340 0.000 0.000 0.235 108 R C 2.380 178.673 176.300 -0.011 0.000 1.131 108 R CA 0.836 56.927 56.100 -0.015 0.000 0.960 108 R CB -0.356 29.934 30.300 -0.017 0.000 0.856 108 R HN 0.172 nan 8.270 nan 0.000 0.436 109 L N 0.596 121.812 121.223 -0.012 0.000 2.083 109 L HA -0.186 4.154 4.340 0.000 0.000 0.209 109 L C 2.738 179.606 176.870 -0.004 0.000 1.083 109 L CA 1.284 56.120 54.840 -0.007 0.000 0.752 109 L CB -0.429 41.626 42.059 -0.007 0.000 0.899 109 L HN 0.290 nan 8.230 nan 0.000 0.433 110 Q N 0.468 120.264 119.800 -0.006 0.000 2.079 110 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 110 Q C 2.267 178.266 176.000 -0.002 0.000 0.974 110 Q CA 1.547 57.349 55.803 -0.003 0.000 0.840 110 Q CB -0.204 28.530 28.738 -0.005 0.000 0.898 110 Q HN 0.210 nan 8.270 nan 0.000 0.430 111 R N -0.315 120.182 120.500 -0.004 0.000 2.081 111 R HA -0.166 4.174 4.340 0.000 0.000 0.235 111 R C 2.162 178.461 176.300 -0.001 0.000 1.131 111 R CA 1.821 57.919 56.100 -0.003 0.000 0.960 111 R CB -0.064 30.233 30.300 -0.006 0.000 0.856 111 R HN 0.444 nan 8.270 nan 0.000 0.436 112 Q N -0.029 119.770 119.800 -0.001 0.000 2.084 112 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 112 Q C 1.992 177.994 176.000 0.004 0.000 0.978 112 Q CA 1.879 57.683 55.803 0.001 0.000 0.844 112 Q CB -0.073 28.666 28.738 0.002 0.000 0.898 112 Q HN 0.451 nan 8.270 nan 0.000 0.426 113 E N 1.014 121.216 120.200 0.005 0.000 2.085 113 E HA -0.247 4.103 4.350 0.000 0.000 0.194 113 E C 1.603 178.208 176.600 0.007 0.000 0.994 113 E CA 1.283 57.688 56.400 0.008 0.000 0.801 113 E CB 0.133 29.838 29.700 0.008 0.000 0.743 113 E HN 0.358 nan 8.360 nan 0.000 0.453 114 E N 0.120 120.323 120.200 0.005 0.000 2.110 114 E HA -0.195 4.155 4.350 0.000 0.000 0.193 114 E C 2.046 178.648 176.600 0.004 0.000 0.988 114 E CA 1.160 57.563 56.400 0.004 0.000 0.804 114 E CB -0.011 29.690 29.700 0.002 0.000 0.745 114 E HN 0.363 nan 8.360 nan 0.000 0.458 115 E N -0.000 120.202 120.200 0.004 0.000 2.106 115 E HA -0.205 4.145 4.350 0.000 0.000 0.192 115 E C 2.422 179.025 176.600 0.005 0.000 0.984 115 E CA 1.331 57.733 56.400 0.003 0.000 0.806 115 E CB -0.110 29.592 29.700 0.002 0.000 0.750 115 E HN 0.209 nan 8.360 nan 0.000 0.458 116 R N 0.510 121.014 120.500 0.007 0.000 2.066 116 R HA -0.050 4.290 4.340 0.000 0.000 0.232 116 R C 2.287 178.592 176.300 0.008 0.000 1.131 116 R CA 2.064 58.169 56.100 0.008 0.000 0.955 116 R CB -1.800 28.506 30.300 0.010 0.000 0.851 116 R HN 0.324 nan 8.270 nan 0.000 0.432 117 M N 0.312 119.917 119.600 0.009 0.000 2.394 117 M HA 0.148 4.628 4.480 0.000 0.000 0.264 117 M C 0.909 177.213 176.300 0.007 0.000 1.073 117 M CA 1.063 56.368 55.300 0.009 0.000 1.111 117 M CB -0.973 31.633 32.600 0.009 0.000 1.401 117 M HN 0.722 nan 8.290 nan 0.000 0.448 118 N N 0.000 118.704 118.700 0.006 0.000 1.763 118 N HA 0.000 4.740 4.740 0.000 0.000 0.220 118 N CA 0.000 53.053 53.050 0.005 0.000 0.885 118 N CB 0.000 38.490 38.487 0.005 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667