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 1yd6_1_B DATA FIRST_RESID 8 DATA SEQUENCE KLAVLPEQPG CYLMKDKHGT VIYVGKAKSL KERVRSYFTG THDGKTQRLV DATA SEQUENCE EEIADFEYIV TSSNAEALIL EMNLIKKHDP KYNVMLKD 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.767 176.600 0.278 0.000 0.988 8 K CA 0.000 56.358 56.287 0.118 0.000 0.838 8 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 9 L N 2.066 123.451 121.223 0.270 0.000 2.081 9 L HA -0.167 4.173 4.340 0.000 0.000 0.212 9 L C 2.512 179.439 176.870 0.094 0.000 1.080 9 L CA 1.910 56.860 54.840 0.182 0.000 0.754 9 L CB -0.570 41.546 42.059 0.095 0.000 0.893 9 L HN 0.378 nan 8.230 nan 0.000 0.433 10 A N -0.645 122.219 122.820 0.072 0.000 2.014 10 A HA -0.046 4.274 4.320 0.000 0.000 0.218 10 A C 2.037 179.649 177.584 0.046 0.000 1.163 10 A CA 1.253 53.317 52.037 0.044 0.000 0.652 10 A CB -0.360 18.659 19.000 0.031 0.000 0.808 10 A HN 0.263 nan 8.150 nan 0.000 0.449 11 V N 0.055 120.013 119.914 0.073 0.000 3.649 11 V HA 0.148 4.268 4.120 0.000 0.000 0.275 11 V C 0.836 176.968 176.094 0.065 0.000 1.281 11 V CA -0.148 62.199 62.300 0.079 0.000 1.143 11 V CB -0.924 30.965 31.823 0.111 0.000 0.892 11 V HN 0.418 nan 8.190 nan 0.000 0.441 12 L N 3.404 124.642 121.223 0.026 0.000 2.540 12 L HA 0.157 4.497 4.340 0.000 0.000 0.276 12 L C -1.967 174.830 176.870 -0.122 0.000 1.212 12 L CA -0.883 53.882 54.840 -0.126 0.000 0.893 12 L CB 0.331 42.304 42.059 -0.144 0.000 1.138 12 L HN 0.168 nan 8.230 nan 0.000 0.491 13 P HA 0.203 nan 4.420 nan 0.000 0.285 13 P C -1.241 176.006 177.300 -0.088 0.000 1.269 13 P CA -0.743 62.303 63.100 -0.090 0.000 0.844 13 P CB 0.762 32.434 31.700 -0.046 0.000 1.094 14 E N 1.368 121.542 120.200 -0.044 0.000 1.892 14 E HA 0.132 4.482 4.350 0.000 0.000 0.271 14 E C -0.209 176.382 176.600 -0.016 0.000 1.146 14 E CA -0.095 56.286 56.400 -0.032 0.000 1.096 14 E CB -0.087 29.601 29.700 -0.020 0.000 1.155 14 E HN 0.375 nan 8.360 nan 0.000 0.458 15 Q N 1.536 121.325 119.800 -0.017 0.000 2.456 15 Q HA 0.418 4.758 4.340 0.000 0.000 0.284 15 Q C -2.628 173.382 176.000 0.018 0.000 1.061 15 Q CA -2.404 53.404 55.803 0.008 0.000 0.799 15 Q CB 2.337 31.089 28.738 0.024 0.000 1.445 15 Q HN 0.153 nan 8.270 nan 0.000 0.411 16 P HA 0.427 nan 4.420 nan 0.000 0.274 16 P C -0.244 177.097 177.300 0.069 0.000 1.256 16 P CA 0.274 63.402 63.100 0.047 0.000 0.795 16 P CB 0.999 32.724 31.700 0.041 0.000 1.038 17 G N -1.289 107.564 108.800 0.088 0.000 2.351 17 G HA2 0.265 4.225 3.960 0.000 0.000 0.279 17 G HA3 0.265 4.225 3.960 0.000 0.000 0.279 17 G C -1.896 173.079 174.900 0.124 0.000 1.297 17 G CA -0.501 44.665 45.100 0.111 0.000 0.886 17 G HN 0.652 nan 8.290 nan 0.000 0.493 18 C N 0.072 119.455 119.300 0.138 0.000 2.561 18 C HA 0.892 5.352 4.460 0.000 0.000 0.319 18 C C -0.839 174.269 174.990 0.197 0.000 1.198 18 C CA -0.720 58.343 59.018 0.075 0.000 1.665 18 C CB 0.419 28.154 27.740 -0.009 0.000 2.258 18 C HN 0.842 nan 8.230 nan 0.000 0.493 19 Y N 0.210 120.566 120.300 0.092 0.000 2.485 19 Y HA 0.880 5.431 4.550 0.001 0.000 0.345 19 Y C -1.270 174.668 175.900 0.062 0.000 0.998 19 Y CA -1.571 56.601 58.100 0.119 0.000 1.059 19 Y CB 0.487 38.985 38.460 0.064 0.000 1.234 19 Y HN 0.355 nan 8.280 nan 0.000 0.461 20 L N 5.094 126.449 121.223 0.219 0.000 2.318 20 L HA 0.391 4.731 4.340 0.000 0.000 0.277 20 L C -0.610 176.380 176.870 0.201 0.000 1.008 20 L CA -0.756 54.135 54.840 0.084 0.000 0.846 20 L CB 1.251 43.303 42.059 -0.010 0.000 1.220 20 L HN 0.654 nan 8.230 nan 0.000 0.423 21 M N 3.065 122.786 119.600 0.202 0.000 2.217 21 M HA 0.353 4.833 4.480 0.000 0.000 0.354 21 M C -0.022 176.349 176.300 0.117 0.000 1.225 21 M CA 0.186 55.596 55.300 0.184 0.000 1.137 21 M CB 0.613 33.273 32.600 0.099 0.000 1.576 21 M HN 0.476 nan 8.290 nan 0.000 0.461 22 K N 0.832 121.297 120.400 0.108 0.000 2.350 22 K HA 0.449 4.769 4.320 0.000 0.000 0.241 22 K C -0.772 175.846 176.600 0.030 0.000 0.994 22 K CA -1.026 55.292 56.287 0.053 0.000 0.839 22 K CB 1.592 34.106 32.500 0.024 0.000 1.244 22 K HN 0.448 nan 8.250 nan 0.000 0.443 23 D N 1.131 121.538 120.400 0.013 0.000 2.371 23 D HA 0.044 4.684 4.640 0.000 0.000 0.242 23 D C 1.209 177.422 176.300 -0.145 0.000 1.218 23 D CA 0.231 54.200 54.000 -0.053 0.000 0.945 23 D CB 1.029 41.826 40.800 -0.005 0.000 1.137 23 D HN 0.601 nan 8.370 nan 0.000 0.464 24 K N 0.581 120.777 120.400 -0.339 0.000 2.148 24 K HA -0.130 4.190 4.320 0.000 0.000 0.204 24 K C 1.557 178.000 176.600 -0.261 0.000 1.050 24 K CA 1.381 57.471 56.287 -0.329 0.000 0.942 24 K CB -0.899 31.364 32.500 -0.396 0.000 0.724 24 K HN 0.511 nan 8.250 nan 0.000 0.446 25 H N -1.283 117.799 119.070 0.020 0.000 2.551 25 H HA 0.225 4.781 4.556 0.000 0.000 0.266 25 H C 1.735 177.070 175.328 0.012 0.000 0.977 25 H CA 0.660 56.717 56.048 0.016 0.000 1.163 25 H CB 0.321 30.096 29.762 0.021 0.000 1.381 25 H HN 0.624 nan 8.280 nan 0.000 0.581 26 G N 0.730 109.560 108.800 0.049 0.000 2.179 26 G HA2 -0.263 3.698 3.960 0.000 0.000 0.220 26 G HA3 -0.263 3.698 3.960 0.000 0.000 0.220 26 G C 0.409 175.326 174.900 0.029 0.000 0.990 26 G CA 0.266 45.382 45.100 0.028 0.000 0.646 26 G HN 0.408 nan 8.290 nan 0.000 0.517 27 T N 1.079 115.668 114.554 0.058 0.000 2.913 27 T HA 0.465 4.815 4.350 0.000 0.000 0.297 27 T C 0.701 175.415 174.700 0.022 0.000 1.029 27 T CA -0.098 62.034 62.100 0.053 0.000 1.104 27 T CB 2.222 71.147 68.868 0.095 0.000 0.964 27 T HN 0.429 nan 8.240 nan 0.000 0.532 28 V N 4.932 124.827 119.914 -0.031 0.000 2.405 28 V HA 0.135 4.255 4.120 0.000 0.000 0.264 28 V C 1.354 177.473 176.094 0.043 0.000 1.048 28 V CA 0.073 62.328 62.300 -0.076 0.000 0.966 28 V CB -0.110 31.499 31.823 -0.357 0.000 1.015 28 V HN 0.841 nan 8.190 nan 0.000 0.477 29 I N 2.261 122.898 120.570 0.112 0.000 3.854 29 I HA 0.411 4.581 4.170 0.000 0.000 0.312 29 I C 0.197 176.525 176.117 0.350 0.000 1.273 29 I CA 0.282 61.725 61.300 0.238 0.000 1.298 29 I CB 0.354 38.526 38.000 0.287 0.000 1.071 29 I HN 0.488 nan 8.210 nan 0.000 0.428 30 Y N 0.848 121.185 120.300 0.061 0.000 2.480 30 Y HA 0.628 5.178 4.550 0.000 0.000 0.329 30 Y C -1.657 174.216 175.900 -0.044 0.000 1.127 30 Y CA -1.119 57.001 58.100 0.033 0.000 1.037 30 Y CB 1.859 40.315 38.460 -0.008 0.000 1.320 30 Y HN -0.211 nan 8.280 nan 0.000 0.446 31 V N 5.526 125.052 119.914 -0.646 0.000 2.417 31 V HA 0.868 4.988 4.120 0.000 0.000 0.291 31 V C 0.177 175.666 176.094 -1.008 0.000 1.024 31 V CA -0.004 61.926 62.300 -0.616 0.000 0.861 31 V CB 1.198 32.831 31.823 -0.317 0.000 0.985 31 V HN 0.966 nan 8.190 nan 0.000 0.436 32 G N 3.314 111.473 108.800 -1.068 0.000 2.630 32 G HA2 0.658 4.618 3.960 0.000 0.000 0.296 32 G HA3 0.658 4.618 3.960 0.000 0.000 0.296 32 G C -1.367 173.129 174.900 -0.673 0.000 1.285 32 G CA -0.732 43.822 45.100 -0.909 0.000 0.958 32 G HN 0.610 nan 8.290 nan 0.000 0.479 33 K N -0.282 119.981 120.400 -0.227 0.000 2.221 33 K HA 0.722 5.042 4.320 0.000 0.000 0.258 33 K C -0.906 175.782 176.600 0.147 0.000 0.944 33 K CA -0.646 55.618 56.287 -0.038 0.000 0.823 33 K CB 1.847 34.334 32.500 -0.021 0.000 1.113 33 K HN 0.635 nan 8.250 nan 0.000 0.431 34 A N 3.652 126.584 122.820 0.188 0.000 2.371 34 A HA 0.333 4.653 4.320 0.000 0.000 0.311 34 A C -0.033 177.609 177.584 0.097 0.000 1.068 34 A CA -0.752 51.396 52.037 0.185 0.000 0.744 34 A CB 1.482 20.618 19.000 0.227 0.000 1.239 34 A HN 0.933 nan 8.150 nan 0.000 0.435 35 K N 0.449 120.889 120.400 0.066 0.000 2.211 35 K HA 0.021 4.341 4.320 0.000 0.000 0.203 35 K C 0.529 177.146 176.600 0.027 0.000 1.050 35 K CA 1.516 57.827 56.287 0.039 0.000 0.945 35 K CB 0.160 32.676 32.500 0.027 0.000 0.732 35 K HN 0.512 nan 8.250 nan 0.000 0.451 36 S N -0.030 115.683 115.700 0.022 0.000 2.776 36 S HA 0.278 4.748 4.470 0.000 0.000 0.284 36 S C 0.587 175.175 174.600 -0.020 0.000 1.160 36 S CA -0.696 57.501 58.200 -0.004 0.000 1.051 36 S CB 0.518 63.708 63.200 -0.016 0.000 1.037 36 S HN 0.123 nan 8.310 nan 0.000 0.485 37 L N 4.234 125.434 121.223 -0.039 0.000 2.012 37 L HA -0.128 4.212 4.340 0.000 0.000 0.210 37 L C 2.639 179.409 176.870 -0.167 0.000 1.073 37 L CA 1.749 56.531 54.840 -0.097 0.000 0.748 37 L CB -0.383 41.569 42.059 -0.178 0.000 0.891 37 L HN 0.705 nan 8.230 nan 0.000 0.431 38 K N 0.151 120.465 120.400 -0.144 0.000 1.987 38 K HA -0.239 4.081 4.320 0.000 0.000 0.216 38 K C 2.051 178.595 176.600 -0.093 0.000 1.051 38 K CA 2.018 58.235 56.287 -0.117 0.000 0.942 38 K CB -0.082 32.371 32.500 -0.079 0.000 0.722 38 K HN 0.296 nan 8.250 nan 0.000 0.444 39 E N 0.629 120.786 120.200 -0.072 0.000 2.023 39 E HA -0.236 4.114 4.350 0.000 0.000 0.196 39 E C 2.242 178.787 176.600 -0.091 0.000 1.003 39 E CA 1.013 57.374 56.400 -0.065 0.000 0.809 39 E CB -0.478 29.192 29.700 -0.051 0.000 0.755 39 E HN 0.288 nan 8.360 nan 0.000 0.449 40 R N 0.782 121.223 120.500 -0.099 0.000 2.094 40 R HA -0.116 4.224 4.340 0.000 0.000 0.239 40 R C 2.623 178.814 176.300 -0.183 0.000 1.137 40 R CA 1.233 57.259 56.100 -0.124 0.000 0.943 40 R CB -1.109 29.164 30.300 -0.045 0.000 0.850 40 R HN 0.148 nan 8.270 nan 0.000 0.433 41 V N 1.089 120.818 119.914 -0.307 0.000 2.295 41 V HA -0.246 3.874 4.120 0.000 0.000 0.246 41 V C 2.528 178.578 176.094 -0.072 0.000 1.049 41 V CA 1.841 63.918 62.300 -0.372 0.000 1.024 41 V CB -0.508 30.958 31.823 -0.594 0.000 0.648 41 V HN 0.343 nan 8.190 nan 0.000 0.447 42 R N 0.863 121.350 120.500 -0.022 0.000 2.096 42 R HA -0.156 4.184 4.340 0.000 0.000 0.235 42 R C 2.622 178.956 176.300 0.058 0.000 1.127 42 R CA 1.626 57.799 56.100 0.122 0.000 0.968 42 R CB -0.648 29.686 30.300 0.057 0.000 0.861 42 R HN 0.706 nan 8.270 nan 0.000 0.440 43 S N 0.188 115.845 115.700 -0.073 0.000 2.420 43 S HA -0.227 4.243 4.470 0.000 0.000 0.237 43 S C 1.748 176.248 174.600 -0.167 0.000 1.023 43 S CA 1.157 59.272 58.200 -0.142 0.000 0.991 43 S CB -0.530 62.530 63.200 -0.233 0.000 0.792 43 S HN 0.375 nan 8.310 nan 0.000 0.488 44 Y N 0.811 120.866 120.300 -0.409 0.000 2.333 44 Y HA 0.116 4.666 4.550 -0.000 0.000 0.290 44 Y C 1.111 176.506 175.900 -0.842 0.000 1.144 44 Y CA 0.941 58.559 58.100 -0.803 0.000 1.228 44 Y CB -0.289 37.354 38.460 -1.361 0.000 0.985 44 Y HN 0.381 nan 8.280 nan 0.000 0.542 45 F N -1.452 118.567 119.950 0.115 0.000 2.791 45 F HA 0.355 4.882 4.527 0.001 0.000 0.308 45 F C 0.442 176.296 175.800 0.091 0.000 1.138 45 F CA -0.257 57.786 58.000 0.073 0.000 1.294 45 F CB 0.586 39.607 39.000 0.036 0.000 0.975 45 F HN -0.356 nan 8.300 nan 0.000 0.512 46 T N -0.495 114.193 114.554 0.223 0.000 2.889 46 T HA 0.594 4.945 4.350 0.000 0.000 0.315 46 T C -0.132 174.579 174.700 0.020 0.000 1.291 46 T CA 0.185 62.355 62.100 0.117 0.000 1.028 46 T CB 1.239 70.148 68.868 0.068 0.000 1.235 46 T HN 0.733 nan 8.240 nan 0.000 0.491 47 G N 0.972 109.752 108.800 -0.033 0.000 2.750 47 G HA2 0.303 4.263 3.960 0.000 0.000 0.228 47 G HA3 0.303 4.263 3.960 0.000 0.000 0.228 47 G C 0.241 175.034 174.900 -0.178 0.000 1.367 47 G CA 0.257 45.279 45.100 -0.131 0.000 0.871 47 G HN 1.471 nan 8.290 nan 0.000 0.560 48 T N -0.625 113.793 114.554 -0.227 0.000 2.816 48 T HA 0.674 5.024 4.350 0.000 0.000 0.282 48 T C 0.255 174.697 174.700 -0.429 0.000 0.993 48 T CA 0.716 62.706 62.100 -0.184 0.000 0.994 48 T CB 0.498 69.299 68.868 -0.112 0.000 1.025 48 T HN 0.985 nan 8.240 nan 0.000 0.529 49 H N 0.733 119.766 119.070 -0.062 0.000 3.046 49 H HA 0.210 4.766 4.556 0.000 0.000 0.363 49 H C -0.724 174.571 175.328 -0.055 0.000 1.203 49 H CA -0.602 55.399 56.048 -0.079 0.000 1.169 49 H CB 1.599 31.306 29.762 -0.092 0.000 1.851 49 H HN 0.958 nan 8.280 nan 0.000 0.546 50 D N 0.431 120.872 120.400 0.069 0.000 2.378 50 D HA -0.028 4.612 4.640 0.000 0.000 0.238 50 D C 1.156 177.483 176.300 0.044 0.000 1.180 50 D CA 0.032 54.053 54.000 0.036 0.000 0.895 50 D CB 1.338 42.149 40.800 0.018 0.000 1.192 50 D HN 0.664 nan 8.370 nan 0.000 0.438 51 G N 1.153 109.972 108.800 0.032 0.000 2.459 51 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 51 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 51 G C 1.525 176.447 174.900 0.038 0.000 1.183 51 G CA 0.830 45.950 45.100 0.033 0.000 0.776 51 G HN 0.566 nan 8.290 nan 0.000 0.552 52 K N -0.271 120.155 120.400 0.043 0.000 2.044 52 K HA -0.107 4.213 4.320 0.000 0.000 0.210 52 K C 2.763 179.388 176.600 0.042 0.000 1.049 52 K CA 1.843 58.170 56.287 0.067 0.000 0.927 52 K CB -0.372 32.167 32.500 0.065 0.000 0.713 52 K HN 0.257 nan 8.250 nan 0.000 0.443 53 T N 0.777 115.328 114.554 -0.006 0.000 2.867 53 T HA -0.149 4.202 4.350 0.000 0.000 0.268 53 T C 1.826 176.442 174.700 -0.140 0.000 1.057 53 T CA 1.040 63.090 62.100 -0.083 0.000 1.136 53 T CB -0.072 68.764 68.868 -0.053 0.000 0.874 53 T HN 0.262 nan 8.240 nan 0.000 0.466 54 Q N 0.545 120.303 119.800 -0.070 0.000 2.084 54 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 54 Q C 2.883 178.844 176.000 -0.064 0.000 0.978 54 Q CA 1.855 57.613 55.803 -0.076 0.000 0.844 54 Q CB -0.180 28.559 28.738 0.001 0.000 0.898 54 Q HN 0.573 nan 8.270 nan 0.000 0.426 55 R N 0.436 120.928 120.500 -0.013 0.000 2.073 55 R HA -0.151 4.190 4.340 0.000 0.000 0.234 55 R C 2.029 178.304 176.300 -0.042 0.000 1.134 55 R CA 1.596 57.721 56.100 0.041 0.000 0.952 55 R CB -1.751 28.642 30.300 0.155 0.000 0.850 55 R HN 0.384 nan 8.270 nan 0.000 0.433 56 L N 0.734 121.789 121.223 -0.280 0.000 2.013 56 L HA -0.147 4.193 4.340 0.000 0.000 0.212 56 L C 2.465 179.107 176.870 -0.380 0.000 1.073 56 L CA 2.172 56.547 54.840 -0.776 0.000 0.753 56 L CB -0.640 40.788 42.059 -1.053 0.000 0.890 56 L HN 0.199 nan 8.230 nan 0.000 0.432 57 V N 0.287 120.043 119.914 -0.264 0.000 2.287 57 V HA -0.294 3.826 4.120 0.000 0.000 0.248 57 V C 3.063 179.138 176.094 -0.031 0.000 1.053 57 V CA 2.284 64.491 62.300 -0.155 0.000 1.027 57 V CB -1.560 30.142 31.823 -0.202 0.000 0.646 57 V HN 0.715 nan 8.190 nan 0.000 0.447 58 E N -0.425 119.756 120.200 -0.031 0.000 2.153 58 E HA -0.299 4.051 4.350 0.000 0.000 0.194 58 E C 2.050 178.658 176.600 0.013 0.000 0.988 58 E CA 1.505 57.912 56.400 0.010 0.000 0.811 58 E CB -0.521 29.191 29.700 0.019 0.000 0.746 58 E HN 0.792 nan 8.360 nan 0.000 0.466 59 E N -1.060 119.139 120.200 -0.000 0.000 2.230 59 E HA 0.082 4.432 4.350 0.000 0.000 0.192 59 E C 0.315 176.912 176.600 -0.005 0.000 0.987 59 E CA -0.247 56.164 56.400 0.019 0.000 0.841 59 E CB -0.019 29.735 29.700 0.089 0.000 0.783 59 E HN 0.574 nan 8.360 nan 0.000 0.481 60 I N 1.288 121.851 120.570 -0.013 0.000 2.671 60 I HA -0.092 4.078 4.170 0.000 0.000 0.285 60 I C 0.922 177.065 176.117 0.044 0.000 1.148 60 I CA -0.027 61.290 61.300 0.028 0.000 1.386 60 I CB 1.252 39.297 38.000 0.075 0.000 1.406 60 I HN 0.144 nan 8.210 nan 0.000 0.540 61 A N 4.435 127.262 122.820 0.011 0.000 2.085 61 A HA 0.130 4.450 4.320 0.000 0.000 0.208 61 A C 0.500 178.078 177.584 -0.011 0.000 1.191 61 A CA 0.635 52.660 52.037 -0.021 0.000 0.799 61 A CB 0.153 19.110 19.000 -0.071 0.000 0.877 61 A HN 0.691 nan 8.150 nan 0.000 0.473 62 D N -2.852 117.567 120.400 0.031 0.000 2.692 62 D HA 0.563 5.204 4.640 0.000 0.000 0.303 62 D C -1.291 175.095 176.300 0.143 0.000 1.278 62 D CA -0.281 53.713 54.000 -0.010 0.000 0.852 62 D CB 1.215 41.962 40.800 -0.088 0.000 1.375 62 D HN 0.331 nan 8.370 nan 0.000 0.453 63 F N -1.184 118.779 119.950 0.022 0.000 2.770 63 F HA 0.750 5.277 4.527 0.000 0.000 0.313 63 F C -1.381 174.457 175.800 0.064 0.000 1.154 63 F CA -0.810 57.227 58.000 0.061 0.000 0.923 63 F CB 1.127 40.196 39.000 0.116 0.000 1.301 63 F HN 0.149 nan 8.300 nan 0.000 0.449 64 E N 0.605 121.013 120.200 0.347 0.000 2.445 64 E HA 0.554 4.904 4.350 0.000 0.000 0.273 64 E C -1.942 174.908 176.600 0.417 0.000 0.961 64 E CA -0.651 55.884 56.400 0.225 0.000 0.807 64 E CB 2.837 32.525 29.700 -0.019 0.000 1.362 64 E HN 0.759 nan 8.360 nan 0.000 0.453 65 Y N -1.439 119.013 120.300 0.253 0.000 2.588 65 Y HA 0.732 5.282 4.550 -0.000 0.000 0.343 65 Y C -0.732 175.248 175.900 0.134 0.000 1.065 65 Y CA -1.095 57.133 58.100 0.213 0.000 1.038 65 Y CB 1.058 39.658 38.460 0.233 0.000 1.297 65 Y HN 0.255 nan 8.280 nan 0.000 0.467 66 I N 2.995 123.729 120.570 0.273 0.000 2.418 66 I HA 0.438 4.608 4.170 0.000 0.000 0.287 66 I C -0.773 175.489 176.117 0.242 0.000 1.008 66 I CA -1.206 60.199 61.300 0.174 0.000 1.104 66 I CB 1.938 39.994 38.000 0.094 0.000 1.264 66 I HN 0.483 nan 8.210 nan 0.000 0.438 67 V N 4.819 124.878 119.914 0.242 0.000 2.834 67 V HA 0.459 4.579 4.120 0.000 0.000 0.301 67 V C 0.527 176.690 176.094 0.115 0.000 1.066 67 V CA -0.097 62.319 62.300 0.192 0.000 1.052 67 V CB 1.735 33.675 31.823 0.195 0.000 1.021 67 V HN 0.920 nan 8.190 nan 0.000 0.480 68 T N -0.672 113.935 114.554 0.088 0.000 2.887 68 T HA 0.375 4.725 4.350 0.000 0.000 0.292 68 T C 0.729 175.459 174.700 0.050 0.000 1.087 68 T CA 0.055 62.192 62.100 0.061 0.000 1.009 68 T CB 1.723 70.622 68.868 0.052 0.000 1.203 68 T HN 0.657 nan 8.240 nan 0.000 0.518 69 S N -0.152 115.571 115.700 0.038 0.000 2.528 69 S HA 0.318 4.788 4.470 0.000 0.000 0.219 69 S C 0.801 175.417 174.600 0.027 0.000 0.985 69 S CA 0.248 58.467 58.200 0.031 0.000 0.914 69 S CB -0.606 62.609 63.200 0.026 0.000 0.776 69 S HN 1.384 nan 8.310 nan 0.000 0.526 70 S N -0.189 115.527 115.700 0.027 0.000 2.625 70 S HA 0.483 4.954 4.470 0.000 0.000 0.271 70 S C -0.093 174.521 174.600 0.024 0.000 1.161 70 S CA -0.883 57.331 58.200 0.023 0.000 0.820 70 S CB 0.728 63.939 63.200 0.018 0.000 1.137 70 S HN -0.010 nan 8.310 nan 0.000 0.470 71 N N 0.968 119.680 118.700 0.022 0.000 2.188 71 N HA -0.029 4.711 4.740 0.000 0.000 0.184 71 N C 2.031 177.552 175.510 0.018 0.000 1.018 71 N CA 1.625 54.688 53.050 0.022 0.000 0.858 71 N CB -1.072 37.426 38.487 0.019 0.000 0.989 71 N HN 0.793 nan 8.380 nan 0.000 0.426 72 A N 1.350 124.179 122.820 0.015 0.000 1.873 72 A HA -0.227 4.093 4.320 0.000 0.000 0.218 72 A C 2.166 179.757 177.584 0.012 0.000 1.193 72 A CA 1.851 53.895 52.037 0.012 0.000 0.629 72 A CB -0.745 18.261 19.000 0.010 0.000 0.826 72 A HN 0.436 nan 8.150 nan 0.000 0.447 73 E N -0.428 119.781 120.200 0.015 0.000 2.110 73 E HA -0.099 4.251 4.350 0.000 0.000 0.193 73 E C 2.117 178.727 176.600 0.018 0.000 0.988 73 E CA 0.932 57.342 56.400 0.016 0.000 0.804 73 E CB -0.251 29.461 29.700 0.021 0.000 0.745 73 E HN 0.560 nan 8.360 nan 0.000 0.458 74 A N 0.945 123.778 122.820 0.022 0.000 1.933 74 A HA -0.163 4.158 4.320 0.000 0.000 0.218 74 A C 2.135 179.723 177.584 0.006 0.000 1.175 74 A CA 1.134 53.184 52.037 0.022 0.000 0.628 74 A CB -0.586 18.434 19.000 0.033 0.000 0.814 74 A HN 0.394 nan 8.150 nan 0.000 0.444 75 L N -0.463 120.763 121.223 0.005 0.000 2.056 75 L HA -0.087 4.253 4.340 0.000 0.000 0.207 75 L C 2.318 179.183 176.870 -0.008 0.000 1.078 75 L CA 1.462 56.300 54.840 -0.003 0.000 0.749 75 L CB -0.221 41.839 42.059 0.001 0.000 0.901 75 L HN 0.426 nan 8.230 nan 0.000 0.433 76 I N -1.029 119.540 120.570 -0.003 0.000 2.179 76 I HA -0.298 3.872 4.170 0.000 0.000 0.242 76 I C 2.352 178.465 176.117 -0.008 0.000 1.088 76 I CA 1.048 62.345 61.300 -0.005 0.000 1.357 76 I CB -0.379 37.621 38.000 -0.000 0.000 1.051 76 I HN 0.293 nan 8.210 nan 0.000 0.409 77 L N 1.096 122.317 121.223 -0.003 0.000 2.012 77 L HA -0.271 4.069 4.340 0.000 0.000 0.210 77 L C 2.503 179.363 176.870 -0.017 0.000 1.073 77 L CA 2.039 56.877 54.840 -0.003 0.000 0.748 77 L CB -0.779 41.287 42.059 0.011 0.000 0.891 77 L HN 0.304 nan 8.230 nan 0.000 0.431 78 E N -1.064 119.118 120.200 -0.031 0.000 2.065 78 E HA -0.293 4.057 4.350 0.000 0.000 0.201 78 E C 2.049 178.615 176.600 -0.057 0.000 1.016 78 E CA 2.013 58.375 56.400 -0.063 0.000 0.818 78 E CB -0.080 29.576 29.700 -0.075 0.000 0.749 78 E HN 0.433 nan 8.360 nan 0.000 0.453 79 M N 0.799 120.375 119.600 -0.039 0.000 2.254 79 M HA -0.079 4.401 4.480 0.000 0.000 0.265 79 M C 1.816 178.097 176.300 -0.032 0.000 1.066 79 M CA 1.030 56.309 55.300 -0.034 0.000 1.123 79 M CB -1.149 31.437 32.600 -0.024 0.000 1.388 79 M HN 0.175 nan 8.290 nan 0.000 0.425 80 N N 0.475 119.158 118.700 -0.028 0.000 2.188 80 N HA -0.048 4.692 4.740 0.000 0.000 0.184 80 N C 1.902 177.387 175.510 -0.042 0.000 1.018 80 N CA 1.070 54.100 53.050 -0.032 0.000 0.858 80 N CB -0.012 38.460 38.487 -0.025 0.000 0.989 80 N HN 0.354 nan 8.380 nan 0.000 0.426 81 L N 0.985 122.195 121.223 -0.022 0.000 2.056 81 L HA -0.082 4.259 4.340 0.000 0.000 0.207 81 L C 2.277 179.163 176.870 0.027 0.000 1.078 81 L CA 0.776 55.628 54.840 0.021 0.000 0.749 81 L CB -0.337 41.756 42.059 0.057 0.000 0.901 81 L HN 0.087 nan 8.230 nan 0.000 0.433 82 I N 0.010 120.571 120.570 -0.015 0.000 2.163 82 I HA -0.327 3.843 4.170 0.000 0.000 0.243 82 I C 2.670 178.775 176.117 -0.019 0.000 1.085 82 I CA 1.316 62.604 61.300 -0.019 0.000 1.347 82 I CB -0.250 37.720 38.000 -0.049 0.000 1.044 82 I HN 0.197 nan 8.210 nan 0.000 0.408 83 K N 1.583 121.960 120.400 -0.038 0.000 2.032 83 K HA -0.257 4.063 4.320 0.000 0.000 0.209 83 K C 2.133 178.684 176.600 -0.080 0.000 1.048 83 K CA 1.760 58.019 56.287 -0.046 0.000 0.927 83 K CB -0.155 32.317 32.500 -0.046 0.000 0.712 83 K HN 0.105 nan 8.250 nan 0.000 0.441 84 K N -0.862 119.451 120.400 -0.145 0.000 2.002 84 K HA -0.177 4.143 4.320 0.000 0.000 0.209 84 K C 1.766 178.162 176.600 -0.340 0.000 1.048 84 K CA 1.732 57.843 56.287 -0.293 0.000 0.930 84 K CB -0.097 32.127 32.500 -0.461 0.000 0.714 84 K HN 0.365 nan 8.250 nan 0.000 0.438 85 H N -0.454 118.608 119.070 -0.013 0.000 2.595 85 H HA 0.003 4.559 4.556 0.000 0.000 0.265 85 H C -0.015 175.313 175.328 0.001 0.000 0.953 85 H CA 0.722 56.768 56.048 -0.004 0.000 1.197 85 H CB 0.042 29.800 29.762 -0.005 0.000 1.438 85 H HN 0.364 nan 8.280 nan 0.000 0.531 86 D N 1.404 121.854 120.400 0.083 0.000 2.810 86 D HA -0.113 4.528 4.640 0.000 0.000 0.224 86 D C -2.469 173.877 176.300 0.076 0.000 1.222 86 D CA -0.088 53.945 54.000 0.054 0.000 0.698 86 D CB -0.468 40.352 40.800 0.032 0.000 0.961 86 D HN 0.235 nan 8.370 nan 0.000 0.403 87 P HA 0.206 nan 4.420 nan 0.000 0.271 87 P C 0.882 178.252 177.300 0.117 0.000 1.216 87 P CA 0.329 63.494 63.100 0.107 0.000 0.776 87 P CB 0.742 32.497 31.700 0.092 0.000 0.881 88 K N 1.635 122.102 120.400 0.113 0.000 2.063 88 K HA -0.208 4.112 4.320 0.000 0.000 0.208 88 K C 1.778 178.380 176.600 0.004 0.000 1.048 88 K CA 1.979 58.276 56.287 0.016 0.000 0.928 88 K CB -2.071 30.384 32.500 -0.075 0.000 0.713 88 K HN 0.560 nan 8.250 nan 0.000 0.442 89 Y N 0.943 121.331 120.300 0.146 0.000 2.516 89 Y HA -0.007 4.543 4.550 0.000 0.000 0.291 89 Y C 2.238 178.297 175.900 0.266 0.000 1.131 89 Y CA 1.148 59.355 58.100 0.178 0.000 1.281 89 Y CB -0.094 38.458 38.460 0.152 0.000 1.013 89 Y HN 0.409 nan 8.280 nan 0.000 0.554 90 N N -0.697 118.232 118.700 0.382 0.000 2.188 90 N HA -0.143 4.597 4.740 0.000 0.000 0.184 90 N C 1.770 177.369 175.510 0.148 0.000 1.018 90 N CA 1.206 54.402 53.050 0.244 0.000 0.858 90 N CB -0.289 38.233 38.487 0.057 0.000 0.989 90 N HN 0.039 nan 8.380 nan 0.000 0.426 91 V N 0.616 120.590 119.914 0.100 0.000 2.295 91 V HA -0.176 3.944 4.120 0.000 0.000 0.246 91 V C 1.831 177.956 176.094 0.052 0.000 1.049 91 V CA 1.595 63.927 62.300 0.054 0.000 1.024 91 V CB -0.330 31.506 31.823 0.021 0.000 0.648 91 V HN 0.373 nan 8.190 nan 0.000 0.447 92 M N -1.275 118.355 119.600 0.050 0.000 2.492 92 M HA 0.192 4.672 4.480 0.000 0.000 0.255 92 M C 1.255 177.602 176.300 0.078 0.000 1.139 92 M CA 0.746 56.066 55.300 0.033 0.000 1.096 92 M CB 0.185 32.765 32.600 -0.035 0.000 1.360 92 M HN 0.192 nan 8.290 nan 0.000 0.480 93 L N 1.344 122.650 121.223 0.138 0.000 2.715 93 L HA 0.124 4.465 4.340 0.000 0.000 0.238 93 L C 1.007 177.948 176.870 0.118 0.000 1.212 93 L CA -0.448 54.476 54.840 0.140 0.000 1.017 93 L CB -0.850 41.315 42.059 0.177 0.000 1.269 93 L HN 0.126 nan 8.230 nan 0.000 0.452 94 K N 1.031 121.486 120.400 0.091 0.000 2.405 94 K HA 0.258 4.578 4.320 0.000 0.000 0.273 94 K C 0.235 176.871 176.600 0.061 0.000 1.116 94 K CA 0.872 57.202 56.287 0.071 0.000 1.155 94 K CB -1.501 31.029 32.500 0.050 0.000 0.858 94 K HN 0.514 nan 8.250 nan 0.000 0.477 95 D N 0.000 120.438 120.400 0.063 0.000 6.856 95 D HA 0.000 4.640 4.640 0.000 0.000 0.175 95 D CA 0.000 54.030 54.000 0.050 0.000 0.868 95 D CB 0.000 40.833 40.800 0.055 0.000 0.688 95 D HN 0.000 nan 8.370 nan 0.000 0.683