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 1h64_1_O DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.593 176.600 -0.012 0.000 0.000 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 3 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 4 R N 1.993 122.485 120.500 -0.013 0.000 2.679 4 R HA 0.288 4.628 4.340 0.000 0.000 0.269 4 R C -1.933 174.351 176.300 -0.026 0.000 1.076 4 R CA -1.274 54.816 56.100 -0.017 0.000 1.160 4 R CB -0.047 30.243 30.300 -0.016 0.000 1.054 4 R HN -0.129 nan 8.270 nan 0.000 0.507 5 P HA -0.222 nan 4.420 nan 0.000 0.216 5 P C 0.959 178.216 177.300 -0.071 0.000 1.157 5 P CA 1.468 64.544 63.100 -0.041 0.000 0.880 5 P CB 0.093 31.776 31.700 -0.029 0.000 0.791 6 L N -1.127 120.056 121.223 -0.067 0.000 2.201 6 L HA -0.141 4.199 4.340 0.000 0.000 0.212 6 L C 1.912 178.725 176.870 -0.095 0.000 1.105 6 L CA 1.226 56.003 54.840 -0.106 0.000 0.775 6 L CB -0.729 41.303 42.059 -0.044 0.000 0.913 6 L HN -0.001 nan 8.230 nan 0.000 0.440 7 D N -0.401 119.973 120.400 -0.044 0.000 2.097 7 D HA -0.142 4.498 4.640 0.000 0.000 0.197 7 D C 2.314 178.610 176.300 -0.007 0.000 0.984 7 D CA 1.160 55.157 54.000 -0.004 0.000 0.826 7 D CB -0.115 40.684 40.800 -0.003 0.000 0.973 7 D HN 0.118 nan 8.370 nan 0.000 0.460 8 V N 1.572 121.461 119.914 -0.042 0.000 2.295 8 V HA -0.222 3.898 4.120 0.000 0.000 0.246 8 V C 2.585 178.621 176.094 -0.096 0.000 1.049 8 V CA 1.156 63.424 62.300 -0.052 0.000 1.024 8 V CB -0.380 31.414 31.823 -0.048 0.000 0.648 8 V HN 0.170 nan 8.190 nan 0.000 0.447 9 I N -0.436 120.032 120.570 -0.171 0.000 2.226 9 I HA -0.285 3.885 4.170 0.000 0.000 0.245 9 I C 2.558 178.471 176.117 -0.339 0.000 1.100 9 I CA 2.062 63.188 61.300 -0.291 0.000 1.374 9 I CB -0.548 37.173 38.000 -0.465 0.000 1.057 9 I HN 0.405 nan 8.210 nan 0.000 0.413 10 H N 1.465 120.296 119.070 -0.397 0.000 2.319 10 H HA -0.136 4.420 4.556 0.000 0.000 0.299 10 H C 2.244 177.549 175.328 -0.037 0.000 1.092 10 H CA 1.796 57.747 56.048 -0.162 0.000 1.302 10 H CB -0.008 29.740 29.762 -0.023 0.000 1.373 10 H HN 0.084 nan 8.280 nan 0.000 0.497 11 R N -0.435 120.015 120.500 -0.084 0.000 2.285 11 R HA 0.011 4.351 4.340 0.000 0.000 0.213 11 R C 1.510 177.747 176.300 -0.106 0.000 1.068 11 R CA 1.025 57.072 56.100 -0.090 0.000 1.004 11 R CB 0.224 30.516 30.300 -0.013 0.000 0.873 11 R HN 0.216 nan 8.270 nan 0.000 0.467 12 S N 0.359 115.991 115.700 -0.114 0.000 2.575 12 S HA 0.171 4.641 4.470 0.000 0.000 0.215 12 S C 0.435 174.992 174.600 -0.072 0.000 0.966 12 S CA -0.230 57.921 58.200 -0.081 0.000 0.911 12 S CB 0.179 63.336 63.200 -0.071 0.000 0.780 12 S HN 0.169 nan 8.310 nan 0.000 0.514 13 L N 2.581 123.743 121.223 -0.102 0.000 2.525 13 L HA 0.003 4.343 4.340 0.000 0.000 0.278 13 L C 0.454 177.296 176.870 -0.047 0.000 1.218 13 L CA 0.192 54.997 54.840 -0.059 0.000 0.878 13 L CB 0.053 42.056 42.059 -0.093 0.000 1.127 13 L HN 0.178 nan 8.230 nan 0.000 0.492 14 D N 0.516 120.902 120.400 -0.023 0.000 3.079 14 D HA -0.177 4.463 4.640 0.000 0.000 0.214 14 D C -0.101 176.189 176.300 -0.016 0.000 1.145 14 D CA 1.314 55.304 54.000 -0.017 0.000 0.958 14 D CB -0.667 40.121 40.800 -0.020 0.000 1.117 14 D HN 0.556 nan 8.370 nan 0.000 0.416 15 K N 0.230 120.619 120.400 -0.019 0.000 2.295 15 K HA 0.386 4.706 4.320 0.000 0.000 0.239 15 K C -0.217 176.377 176.600 -0.010 0.000 0.991 15 K CA -0.861 55.417 56.287 -0.016 0.000 0.845 15 K CB 1.814 34.300 32.500 -0.023 0.000 1.197 15 K HN -0.133 nan 8.250 nan 0.000 0.441 16 D N 1.675 122.072 120.400 -0.005 0.000 2.341 16 D HA 0.250 4.891 4.640 0.000 0.000 0.245 16 D C -0.381 175.919 176.300 -0.001 0.000 1.106 16 D CA 0.052 54.052 54.000 0.001 0.000 0.905 16 D CB 1.590 42.393 40.800 0.005 0.000 1.202 16 D HN 0.261 nan 8.370 nan 0.000 0.426 17 V N -0.796 119.121 119.914 0.004 0.000 3.114 17 V HA 0.589 4.709 4.120 0.000 0.000 0.308 17 V C -1.201 174.903 176.094 0.017 0.000 1.168 17 V CA -1.138 61.164 62.300 0.003 0.000 1.015 17 V CB 2.037 33.857 31.823 -0.005 0.000 1.050 17 V HN 0.304 nan 8.190 nan 0.000 0.433 18 L N 2.805 124.038 121.223 0.016 0.000 2.305 18 L HA 0.828 5.168 4.340 0.000 0.000 0.284 18 L C -0.739 176.150 176.870 0.032 0.000 1.013 18 L CA -0.199 54.656 54.840 0.025 0.000 0.819 18 L CB 1.609 43.677 42.059 0.015 0.000 1.227 18 L HN 0.645 nan 8.230 nan 0.000 0.417 19 V N 7.106 127.056 119.914 0.060 0.000 2.313 19 V HA 0.415 4.536 4.120 0.000 0.000 0.278 19 V C 0.222 176.364 176.094 0.080 0.000 1.017 19 V CA -0.377 61.966 62.300 0.072 0.000 0.823 19 V CB 1.096 32.976 31.823 0.095 0.000 1.010 19 V HN 0.627 nan 8.190 nan 0.000 0.443 20 I N 6.073 126.676 120.570 0.055 0.000 2.342 20 I HA 0.362 4.532 4.170 0.000 0.000 0.291 20 I C 0.008 176.170 176.117 0.075 0.000 1.010 20 I CA -0.169 61.160 61.300 0.048 0.000 1.308 20 I CB 1.053 39.074 38.000 0.036 0.000 1.400 20 I HN 0.365 nan 8.210 nan 0.000 0.488 21 L N 6.015 127.295 121.223 0.094 0.000 2.416 21 L HA 0.348 4.688 4.340 0.000 0.000 0.262 21 L C 0.968 177.913 176.870 0.124 0.000 1.093 21 L CA -0.878 54.047 54.840 0.142 0.000 0.801 21 L CB 0.600 42.799 42.059 0.235 0.000 1.191 21 L HN 0.531 nan 8.230 nan 0.000 0.459 22 K N 1.194 121.662 120.400 0.113 0.000 2.878 22 K HA 0.037 4.357 4.320 0.000 0.000 0.242 22 K C -0.245 176.399 176.600 0.074 0.000 0.985 22 K CA 0.415 56.748 56.287 0.078 0.000 1.168 22 K CB -0.088 32.449 32.500 0.061 0.000 0.993 22 K HN 0.286 nan 8.250 nan 0.000 0.476 23 K N -0.188 120.277 120.400 0.108 0.000 3.054 23 K HA 0.087 4.407 4.320 0.000 0.000 0.203 23 K C 0.271 176.931 176.600 0.099 0.000 1.126 23 K CA 0.000 56.331 56.287 0.073 0.000 1.023 23 K CB 1.164 33.673 32.500 0.014 0.000 0.722 23 K HN 0.334 nan 8.250 nan 0.000 0.441 24 G N 1.654 110.511 108.800 0.093 0.000 2.309 24 G HA2 -0.311 3.649 3.960 0.000 0.000 0.286 24 G HA3 -0.311 3.649 3.960 0.000 0.000 0.286 24 G C -0.208 174.785 174.900 0.154 0.000 1.002 24 G CA 0.568 45.718 45.100 0.085 0.000 0.786 24 G HN 0.331 nan 8.290 nan 0.000 0.511 25 F N 1.400 121.320 119.950 -0.050 0.000 2.458 25 F HA 0.641 5.168 4.527 0.000 0.000 0.336 25 F C 0.098 175.827 175.800 -0.118 0.000 1.114 25 F CA -1.771 56.168 58.000 -0.101 0.000 0.987 25 F CB 1.428 40.372 39.000 -0.095 0.000 1.130 25 F HN 0.428 nan 8.300 nan 0.000 0.458 26 E N 4.099 124.056 120.200 -0.405 0.000 2.408 26 E HA 0.524 4.874 4.350 0.000 0.000 0.275 26 E C -2.039 174.228 176.600 -0.554 0.000 0.935 26 E CA -0.793 55.398 56.400 -0.348 0.000 0.775 26 E CB 2.396 32.027 29.700 -0.115 0.000 1.277 26 E HN 0.402 nan 8.360 nan 0.000 0.455 27 F N 0.338 120.175 119.950 -0.189 0.000 2.522 27 F HA 0.588 5.115 4.527 0.000 0.000 0.324 27 F C 0.242 175.998 175.800 -0.074 0.000 1.077 27 F CA -0.863 57.051 58.000 -0.143 0.000 0.944 27 F CB 2.491 41.404 39.000 -0.145 0.000 1.175 27 F HN 0.316 nan 8.300 nan 0.000 0.468 28 R N 1.247 121.847 120.500 0.167 0.000 2.621 28 R HA 0.787 5.127 4.340 0.000 0.000 0.284 28 R C -0.846 175.509 176.300 0.093 0.000 0.998 28 R CA -0.589 55.565 56.100 0.090 0.000 0.895 28 R CB 2.065 32.393 30.300 0.047 0.000 1.195 28 R HN 0.922 nan 8.270 nan 0.000 0.450 29 G N 2.020 110.855 108.800 0.058 0.000 2.320 29 G HA2 0.131 4.091 3.960 0.000 0.000 0.296 29 G HA3 0.131 4.091 3.960 0.000 0.000 0.296 29 G C -1.877 173.036 174.900 0.022 0.000 1.306 29 G CA -1.017 44.111 45.100 0.045 0.000 0.836 29 G HN 0.513 nan 8.290 nan 0.000 0.517 30 R N -0.004 120.507 120.500 0.017 0.000 2.234 30 R HA 0.494 4.834 4.340 0.000 0.000 0.324 30 R C -0.411 175.891 176.300 0.003 0.000 1.054 30 R CA -0.622 55.483 56.100 0.007 0.000 0.912 30 R CB 0.684 30.988 30.300 0.007 0.000 1.030 30 R HN 0.482 nan 8.270 nan 0.000 0.455 31 L N 7.442 128.665 121.223 0.001 0.000 2.361 31 L HA 0.184 4.524 4.340 0.000 0.000 0.278 31 L C 0.449 177.329 176.870 0.017 0.000 1.113 31 L CA 0.533 55.378 54.840 0.009 0.000 0.849 31 L CB 0.827 42.890 42.059 0.006 0.000 1.155 31 L HN 0.834 nan 8.230 nan 0.000 0.452 32 I N 1.725 122.308 120.570 0.021 0.000 4.240 32 I HA 0.685 4.856 4.170 0.000 0.000 0.331 32 I C 0.521 176.652 176.117 0.024 0.000 1.381 32 I CA 0.017 61.327 61.300 0.016 0.000 1.136 32 I CB 0.295 38.295 38.000 -0.000 0.000 1.137 32 I HN 0.621 nan 8.210 nan 0.000 0.411 33 G N 0.947 109.782 108.800 0.060 0.000 2.489 33 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 33 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 33 G C -1.832 173.140 174.900 0.119 0.000 1.487 33 G CA -0.362 44.752 45.100 0.024 0.000 0.795 33 G HN 0.362 nan 8.290 nan 0.000 0.513 34 Y N -0.990 119.305 120.300 -0.008 0.000 2.788 34 Y HA 0.805 5.356 4.550 0.000 0.000 0.335 34 Y C -1.384 174.513 175.900 -0.005 0.000 1.287 34 Y CA -0.959 57.137 58.100 -0.007 0.000 1.068 34 Y CB 1.110 39.570 38.460 -0.001 0.000 1.340 34 Y HN 0.872 nan 8.280 nan 0.000 0.449 35 D N -0.234 120.242 120.400 0.127 0.000 2.652 35 D HA 0.267 4.907 4.640 0.000 0.000 0.285 35 D C 0.063 176.410 176.300 0.079 0.000 1.173 35 D CA -0.706 53.295 54.000 0.002 0.000 0.981 35 D CB 1.204 41.987 40.800 -0.029 0.000 1.440 35 D HN 0.674 nan 8.370 nan 0.000 0.485 36 I N 0.028 120.529 120.570 -0.115 0.000 2.530 36 I HA -0.203 3.967 4.170 0.000 0.000 0.257 36 I C 1.061 177.043 176.117 -0.225 0.000 1.179 36 I CA 1.533 62.727 61.300 -0.177 0.000 1.440 36 I CB -0.380 37.458 38.000 -0.270 0.000 1.087 36 I HN 0.367 nan 8.210 nan 0.000 0.440 37 H N 0.830 119.936 119.070 0.060 0.000 2.539 37 H HA 0.260 4.817 4.556 0.000 0.000 0.267 37 H C 1.156 176.511 175.328 0.044 0.000 0.982 37 H CA 0.461 56.533 56.048 0.041 0.000 1.146 37 H CB 0.085 29.863 29.762 0.027 0.000 1.382 37 H HN 0.307 nan 8.280 nan 0.000 0.577 38 L N 0.287 121.585 121.223 0.125 0.000 4.351 38 L HA -0.220 4.120 4.340 0.000 0.000 0.410 38 L C -0.451 176.477 176.870 0.097 0.000 1.150 38 L CA 0.044 54.942 54.840 0.097 0.000 0.961 38 L CB -1.626 40.470 42.059 0.060 0.000 2.130 38 L HN 0.289 nan 8.230 nan 0.000 0.787 39 N N 1.002 119.775 118.700 0.121 0.000 2.530 39 N HA 0.561 5.301 4.740 0.000 0.000 0.273 39 N C 0.124 175.680 175.510 0.078 0.000 1.173 39 N CA 0.174 53.270 53.050 0.077 0.000 0.967 39 N CB 1.960 40.495 38.487 0.080 0.000 1.109 39 N HN 0.209 nan 8.380 nan 0.000 0.453 40 V N -1.228 118.703 119.914 0.028 0.000 3.074 40 V HA 0.714 4.834 4.120 0.000 0.000 0.314 40 V C -0.381 175.696 176.094 -0.027 0.000 1.117 40 V CA -0.866 61.457 62.300 0.039 0.000 1.014 40 V CB 1.948 33.785 31.823 0.024 0.000 1.057 40 V HN 0.210 nan 8.190 nan 0.000 0.438 41 V N 3.422 123.328 119.914 -0.013 0.000 2.444 41 V HA 0.555 4.675 4.120 0.000 0.000 0.294 41 V C -0.260 175.805 176.094 -0.048 0.000 1.022 41 V CA -0.349 61.920 62.300 -0.052 0.000 0.850 41 V CB 1.306 33.109 31.823 -0.034 0.000 0.992 41 V HN 0.803 nan 8.190 nan 0.000 0.426 42 L N 3.716 124.887 121.223 -0.086 0.000 2.334 42 L HA 0.924 5.264 4.340 0.000 0.000 0.273 42 L C 0.200 177.051 176.870 -0.032 0.000 1.013 42 L CA -0.656 54.150 54.840 -0.057 0.000 0.816 42 L CB 2.031 44.042 42.059 -0.079 0.000 1.278 42 L HN 0.715 nan 8.230 nan 0.000 0.431 43 A N 0.489 123.306 122.820 -0.004 0.000 2.340 43 A HA 0.537 4.857 4.320 0.000 0.000 0.331 43 A C -0.573 177.031 177.584 0.032 0.000 1.140 43 A CA -0.452 51.593 52.037 0.013 0.000 0.801 43 A CB 0.737 19.743 19.000 0.008 0.000 1.234 43 A HN 0.871 nan 8.150 nan 0.000 0.469 44 D N -0.364 120.064 120.400 0.047 0.000 2.740 44 D HA -0.152 4.488 4.640 0.000 0.000 0.231 44 D C 0.351 176.698 176.300 0.078 0.000 1.194 44 D CA 1.487 55.520 54.000 0.056 0.000 0.673 44 D CB -1.256 39.565 40.800 0.034 0.000 0.995 44 D HN 0.991 nan 8.370 nan 0.000 0.411 45 A N 0.859 123.757 122.820 0.130 0.000 2.279 45 A HA 0.607 4.927 4.320 0.000 0.000 0.303 45 A C 0.388 178.126 177.584 0.256 0.000 1.108 45 A CA -0.414 51.734 52.037 0.186 0.000 0.830 45 A CB 1.230 20.340 19.000 0.183 0.000 1.106 45 A HN 0.175 nan 8.150 nan 0.000 0.493 46 E N 0.782 121.130 120.200 0.248 0.000 2.256 46 E HA 0.350 4.700 4.350 0.000 0.000 0.268 46 E C -1.141 175.563 176.600 0.173 0.000 0.877 46 E CA -0.418 56.090 56.400 0.180 0.000 0.757 46 E CB 2.196 31.938 29.700 0.069 0.000 1.183 46 E HN 0.695 nan 8.360 nan 0.000 0.418 47 M N 4.664 124.333 119.600 0.113 0.000 2.108 47 M HA 0.374 4.854 4.480 0.000 0.000 0.354 47 M C -1.389 174.779 176.300 -0.220 0.000 1.229 47 M CA -0.235 54.915 55.300 -0.249 0.000 1.081 47 M CB 0.311 32.833 32.600 -0.129 0.000 1.606 47 M HN 0.537 nan 8.290 nan 0.000 0.467 48 I N 4.745 125.124 120.570 -0.318 0.000 2.378 48 I HA 0.344 4.514 4.170 0.000 0.000 0.291 48 I C -0.545 175.523 176.117 -0.081 0.000 0.992 48 I CA -0.579 60.634 61.300 -0.145 0.000 1.154 48 I CB 1.918 39.858 38.000 -0.100 0.000 1.315 48 I HN 0.663 nan 8.210 nan 0.000 0.448 49 Q N 5.939 125.757 119.800 0.031 0.000 2.321 49 Q HA 0.210 4.550 4.340 0.000 0.000 0.270 49 Q C -0.850 175.183 176.000 0.056 0.000 1.032 49 Q CA -0.491 55.381 55.803 0.115 0.000 0.784 49 Q CB 1.407 30.245 28.738 0.168 0.000 1.264 49 Q HN 0.648 nan 8.270 nan 0.000 0.448 50 D N 3.350 123.780 120.400 0.051 0.000 2.811 50 D HA -0.242 4.398 4.640 0.000 0.000 0.231 50 D C 0.641 176.951 176.300 0.017 0.000 1.157 50 D CA 1.668 55.685 54.000 0.027 0.000 0.716 50 D CB -1.162 39.651 40.800 0.020 0.000 1.077 50 D HN 1.108 nan 8.370 nan 0.000 0.428 51 G N 0.181 108.989 108.800 0.013 0.000 2.176 51 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 51 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 51 G C 0.031 174.932 174.900 0.001 0.000 0.979 51 G CA 0.532 45.635 45.100 0.004 0.000 0.641 51 G HN 0.602 nan 8.290 nan 0.000 0.530 52 E N 0.383 120.586 120.200 0.005 0.000 2.187 52 E HA 0.531 4.881 4.350 0.000 0.000 0.268 52 E C 0.205 176.804 176.600 -0.002 0.000 0.896 52 E CA -0.839 55.562 56.400 0.002 0.000 0.766 52 E CB 1.701 31.405 29.700 0.006 0.000 1.142 52 E HN 0.103 nan 8.360 nan 0.000 0.408 53 V N 5.895 125.804 119.914 -0.008 0.000 2.425 53 V HA -0.033 4.087 4.120 0.000 0.000 0.276 53 V C 1.245 177.332 176.094 -0.012 0.000 1.017 53 V CA 0.313 62.604 62.300 -0.015 0.000 1.062 53 V CB 0.434 32.249 31.823 -0.013 0.000 0.997 53 V HN 0.686 nan 8.190 nan 0.000 0.476 54 V N 1.631 121.541 119.914 -0.008 0.000 3.431 54 V HA 0.421 4.541 4.120 0.000 0.000 0.253 54 V C 0.645 176.726 176.094 -0.022 0.000 1.184 54 V CA 0.550 62.852 62.300 0.004 0.000 1.104 54 V CB -0.048 31.804 31.823 0.047 0.000 0.799 54 V HN 0.660 nan 8.190 nan 0.000 0.462 55 K N 0.794 121.164 120.400 -0.051 0.000 2.512 55 K HA 0.669 4.989 4.320 0.000 0.000 0.263 55 K C -1.300 175.132 176.600 -0.281 0.000 0.966 55 K CA -0.498 55.677 56.287 -0.186 0.000 0.851 55 K CB 3.253 35.646 32.500 -0.179 0.000 1.395 55 K HN 0.239 nan 8.250 nan 0.000 0.440 56 R N 1.269 121.480 120.500 -0.483 0.000 2.628 56 R HA 0.503 4.844 4.340 0.000 0.000 0.288 56 R C -1.204 174.770 176.300 -0.543 0.000 0.980 56 R CA -0.801 55.098 56.100 -0.336 0.000 0.891 56 R CB 1.499 31.712 30.300 -0.144 0.000 1.188 56 R HN 0.477 nan 8.270 nan 0.000 0.450 57 Y N -0.664 119.667 120.300 0.052 0.000 2.406 57 Y HA 0.326 4.876 4.550 0.000 0.000 0.340 57 Y C 1.225 177.136 175.900 0.017 0.000 0.975 57 Y CA -1.005 57.117 58.100 0.036 0.000 1.056 57 Y CB 1.990 40.473 38.460 0.038 0.000 1.210 57 Y HN 0.820 nan 8.280 nan 0.000 0.448 58 G N 1.525 110.413 108.800 0.146 0.000 2.418 58 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 58 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 58 G C 0.129 175.074 174.900 0.075 0.000 1.158 58 G CA 0.960 46.110 45.100 0.083 0.000 0.771 58 G HN 0.425 nan 8.290 nan 0.000 0.545 59 K N -1.109 119.339 120.400 0.080 0.000 2.523 59 K HA 0.673 4.994 4.320 0.000 0.000 0.257 59 K C -1.914 174.674 176.600 -0.020 0.000 0.932 59 K CA -0.687 55.613 56.287 0.023 0.000 0.812 59 K CB 1.977 34.481 32.500 0.007 0.000 1.326 59 K HN 0.032 nan 8.250 nan 0.000 0.433 60 I N 3.518 124.024 120.570 -0.107 0.000 2.692 60 I HA 0.458 4.628 4.170 0.000 0.000 0.293 60 I C -1.550 174.424 176.117 -0.239 0.000 1.200 60 I CA -1.004 60.154 61.300 -0.238 0.000 1.036 60 I CB 2.001 39.708 38.000 -0.488 0.000 1.258 60 I HN 0.383 nan 8.210 nan 0.000 0.421 61 V N 7.916 127.699 119.914 -0.217 0.000 2.347 61 V HA 0.455 4.576 4.120 0.000 0.000 0.280 61 V C 0.069 176.033 176.094 -0.216 0.000 1.021 61 V CA -0.353 61.846 62.300 -0.169 0.000 0.847 61 V CB 1.262 33.026 31.823 -0.098 0.000 0.990 61 V HN 0.426 nan 8.190 nan 0.000 0.444 62 I N 5.036 125.469 120.570 -0.229 0.000 2.359 62 I HA 0.487 4.657 4.170 0.000 0.000 0.294 62 I C 0.514 176.577 176.117 -0.090 0.000 0.987 62 I CA -0.612 60.553 61.300 -0.226 0.000 1.225 62 I CB 1.435 39.244 38.000 -0.317 0.000 1.366 62 I HN 0.458 nan 8.210 nan 0.000 0.466 63 R N 3.415 123.888 120.500 -0.045 0.000 2.340 63 R HA 0.195 4.535 4.340 0.000 0.000 0.300 63 R C 1.317 177.629 176.300 0.019 0.000 1.069 63 R CA -0.042 56.055 56.100 -0.005 0.000 0.984 63 R CB 1.050 31.349 30.300 -0.002 0.000 1.003 63 R HN 0.923 nan 8.270 nan 0.000 0.459 64 G N 1.929 110.752 108.800 0.039 0.000 2.450 64 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 64 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 64 G C 0.984 175.912 174.900 0.047 0.000 1.130 64 G CA 0.864 45.995 45.100 0.051 0.000 0.760 64 G HN 0.697 nan 8.290 nan 0.000 0.557 65 D N 0.559 120.981 120.400 0.037 0.000 2.271 65 D HA -0.084 4.556 4.640 0.000 0.000 0.207 65 D C 1.779 178.103 176.300 0.040 0.000 0.983 65 D CA 0.888 54.907 54.000 0.032 0.000 0.878 65 D CB -0.033 40.776 40.800 0.016 0.000 0.920 65 D HN 0.283 nan 8.370 nan 0.000 0.479 66 N N -0.476 118.255 118.700 0.052 0.000 2.230 66 N HA 0.045 4.785 4.740 0.000 0.000 0.202 66 N C -0.628 174.931 175.510 0.083 0.000 1.119 66 N CA -0.021 53.072 53.050 0.071 0.000 0.851 66 N CB 1.413 39.956 38.487 0.094 0.000 0.990 66 N HN 0.043 nan 8.380 nan 0.000 0.497 67 V N 2.067 122.021 119.914 0.067 0.000 2.498 67 V HA 0.097 4.217 4.120 0.000 0.000 0.279 67 V C 1.341 177.467 176.094 0.053 0.000 1.048 67 V CA -0.357 61.982 62.300 0.066 0.000 0.967 67 V CB 1.911 33.766 31.823 0.052 0.000 0.988 67 V HN 0.048 nan 8.190 nan 0.000 0.473 68 L N 5.069 126.325 121.223 0.054 0.000 2.145 68 L HA 0.626 4.966 4.340 0.000 0.000 0.201 68 L C 0.747 177.636 176.870 0.032 0.000 1.075 68 L CA 1.807 56.672 54.840 0.042 0.000 0.773 68 L CB -0.005 42.080 42.059 0.044 0.000 0.936 68 L HN 0.794 nan 8.230 nan 0.000 0.451 69 A N -1.246 121.593 122.820 0.032 0.000 2.586 69 A HA 0.659 4.979 4.320 0.000 0.000 0.290 69 A C -1.538 176.058 177.584 0.020 0.000 1.086 69 A CA -0.473 51.577 52.037 0.021 0.000 0.665 69 A CB 0.792 19.802 19.000 0.017 0.000 1.279 69 A HN 0.025 nan 8.150 nan 0.000 0.423 70 I N 0.848 121.422 120.570 0.008 0.000 2.534 70 I HA 0.529 4.699 4.170 0.000 0.000 0.288 70 I C -0.292 175.821 176.117 -0.006 0.000 1.077 70 I CA -0.419 60.883 61.300 0.002 0.000 1.051 70 I CB 2.255 40.248 38.000 -0.011 0.000 1.234 70 I HN 0.526 nan 8.210 nan 0.000 0.425 71 S N 7.794 123.492 115.700 -0.003 0.000 2.605 71 S HA 0.585 5.055 4.470 0.000 0.000 0.308 71 S C -2.721 171.874 174.600 -0.008 0.000 1.113 71 S CA -1.523 56.673 58.200 -0.006 0.000 1.049 71 S CB 1.624 64.824 63.200 -0.001 0.000 1.001 71 S HN 0.311 nan 8.310 nan 0.000 0.480 72 P HA 0.203 nan 4.420 nan 0.000 0.276 72 P C -0.222 177.073 177.300 -0.009 0.000 1.235 72 P CA -0.099 62.991 63.100 -0.016 0.000 0.772 72 P CB 0.708 32.394 31.700 -0.024 0.000 0.871 73 T N 0.000 114.551 114.554 -0.005 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 73 T CB 0.000 68.869 68.868 0.002 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000