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 2q8r_1_G DATA FIRST_RESID 1 DATA SEQUENCE GPYHPSEccF TYTTYKIPRQ RIMDYYETNS QcSKPGIVFI TKRGHSVcTN DATA SEQUENCE PSDKWVQDYI KDM 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.819 174.900 -0.135 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 2 P HA 0.071 nan 4.420 nan 0.000 0.233 2 P C 0.070 176.993 177.300 -0.628 0.000 1.167 2 P CA 0.856 63.604 63.100 -0.586 0.000 0.770 2 P CB 0.051 31.327 31.700 -0.706 0.000 0.837 3 Y N -0.490 119.751 120.300 -0.098 0.000 2.524 3 Y HA 0.154 4.711 4.550 0.012 0.000 0.266 3 Y C 1.180 177.036 175.900 -0.074 0.000 1.180 3 Y CA -1.554 56.491 58.100 -0.091 0.000 1.244 3 Y CB -1.723 36.718 38.460 -0.032 0.000 1.125 3 Y HN 0.163 nan 8.280 nan 0.000 0.524 4 H N 0.464 119.562 119.070 0.045 0.000 2.771 4 H HA 0.354 4.924 4.556 0.022 0.000 0.364 4 H C -2.248 173.105 175.328 0.041 0.000 1.133 4 H CA -2.376 53.693 56.048 0.035 0.000 1.423 4 H CB -0.141 29.616 29.762 -0.008 0.000 1.425 4 H HN -0.030 nan 8.280 nan 0.000 0.606 5 P HA 0.188 nan 4.420 nan 0.000 0.274 5 P C -0.751 176.697 177.300 0.247 0.000 1.256 5 P CA -0.690 62.503 63.100 0.156 0.000 0.795 5 P CB 1.110 32.883 31.700 0.122 0.000 1.038 6 S N -0.055 115.734 115.700 0.148 0.000 2.513 6 S HA 0.290 4.778 4.470 0.030 0.000 0.299 6 S C -0.619 174.037 174.600 0.093 0.000 1.087 6 S CA -0.566 57.716 58.200 0.136 0.000 1.012 6 S CB 1.081 64.341 63.200 0.100 0.000 1.044 6 S HN 0.347 nan 8.310 nan 0.000 0.485 7 E N 1.255 121.513 120.200 0.097 0.000 2.324 7 E HA 0.284 4.652 4.350 0.030 0.000 0.271 7 E C -0.831 175.787 176.600 0.030 0.000 1.028 7 E CA 0.191 56.648 56.400 0.095 0.000 0.890 7 E CB 0.258 30.077 29.700 0.198 0.000 1.004 7 E HN 0.465 nan 8.360 nan 0.000 0.431 8 c N 2.848 121.385 118.600 -0.105 0.000 2.707 8 c HA 0.524 5.112 4.570 0.030 0.000 0.313 8 c C -0.216 173.571 174.090 -0.505 0.000 1.209 8 c CA -0.921 55.231 56.329 -0.294 0.000 1.635 8 c CB 1.112 43.374 42.510 -0.414 0.000 2.206 8 c HN 0.722 nan 8.230 nan 0.000 0.485 9 c N 1.684 119.996 118.600 -0.480 0.000 2.319 9 c HA 0.516 5.104 4.570 0.030 0.000 0.335 9 c C 0.690 174.401 174.090 -0.630 0.000 1.274 9 c CA -0.247 55.828 56.329 -0.424 0.000 1.806 9 c CB -0.472 41.941 42.510 -0.162 0.000 2.329 9 c HN 0.915 nan 8.230 nan 0.000 0.524 10 F N 0.865 120.730 119.950 -0.141 0.000 2.653 10 F HA 0.166 4.708 4.527 0.026 0.000 0.288 10 F C 1.633 177.272 175.800 -0.268 0.000 1.121 10 F CA 0.281 58.178 58.000 -0.171 0.000 1.384 10 F CB -0.213 38.736 39.000 -0.085 0.000 1.115 10 F HN 0.594 nan 8.300 nan 0.000 0.599 11 T N -2.477 112.010 114.554 -0.112 0.000 2.900 11 T HA 0.608 4.977 4.350 0.030 0.000 0.295 11 T C -1.261 173.322 174.700 -0.195 0.000 1.044 11 T CA -0.615 61.386 62.100 -0.165 0.000 0.995 11 T CB 1.919 70.791 68.868 0.008 0.000 1.072 11 T HN -0.124 nan 8.240 nan 0.000 0.473 12 Y N 0.312 120.660 120.300 0.079 0.000 2.420 12 Y HA 0.608 5.177 4.550 0.031 0.000 0.334 12 Y C 1.254 177.230 175.900 0.126 0.000 1.094 12 Y CA -1.027 57.124 58.100 0.085 0.000 1.126 12 Y CB 1.636 40.130 38.460 0.057 0.000 1.217 12 Y HN 0.851 nan 8.280 nan 0.000 0.462 13 T N 0.475 115.238 114.554 0.349 0.000 2.926 13 T HA 0.096 4.464 4.350 0.030 0.000 0.307 13 T C 1.096 175.973 174.700 0.294 0.000 1.059 13 T CA 0.441 62.737 62.100 0.328 0.000 1.122 13 T CB 0.294 69.391 68.868 0.382 0.000 0.972 13 T HN 0.890 nan 8.240 nan 0.000 0.545 14 T N 1.586 116.220 114.554 0.132 0.000 3.069 14 T HA 0.230 4.598 4.350 0.030 0.000 0.252 14 T C 0.043 174.647 174.700 -0.160 0.000 1.053 14 T CA -0.080 62.009 62.100 -0.019 0.000 0.964 14 T CB -0.261 68.497 68.868 -0.184 0.000 1.005 14 T HN 0.568 nan 8.240 nan 0.000 0.532 15 Y N 2.397 122.736 120.300 0.066 0.000 2.367 15 Y HA 0.418 4.986 4.550 0.030 0.000 0.342 15 Y C 0.629 176.331 175.900 -0.330 0.000 0.979 15 Y CA -1.632 56.410 58.100 -0.097 0.000 1.161 15 Y CB 0.904 39.328 38.460 -0.059 0.000 1.155 15 Y HN 0.022 nan 8.280 nan 0.000 0.503 16 K N 4.621 124.640 120.400 -0.636 0.000 2.430 16 K HA 0.092 4.431 4.320 0.030 0.000 0.280 16 K C -0.589 175.569 176.600 -0.736 0.000 1.063 16 K CA 0.018 55.382 56.287 -1.538 0.000 1.071 16 K CB 0.092 31.755 32.500 -1.394 0.000 0.899 16 K HN 0.673 nan 8.250 nan 0.000 0.473 17 I N 8.022 128.224 120.570 -0.613 0.000 2.533 17 I HA 0.066 4.254 4.170 0.030 0.000 0.284 17 I C -1.861 174.207 176.117 -0.081 0.000 1.109 17 I CA -2.216 58.996 61.300 -0.147 0.000 1.412 17 I CB 0.707 38.714 38.000 0.011 0.000 1.396 17 I HN 0.515 nan 8.210 nan 0.000 0.543 18 P HA -0.050 nan 4.420 nan 0.000 0.261 18 P C 0.365 177.600 177.300 -0.109 0.000 1.183 18 P CA -0.050 63.015 63.100 -0.058 0.000 0.761 18 P CB 0.494 32.160 31.700 -0.056 0.000 0.785 19 R N 4.328 124.739 120.500 -0.149 0.000 2.105 19 R HA -0.211 4.148 4.340 0.030 0.000 0.239 19 R C 1.942 178.091 176.300 -0.251 0.000 1.135 19 R CA 1.860 57.709 56.100 -0.418 0.000 0.967 19 R CB -1.027 29.035 30.300 -0.398 0.000 0.861 19 R HN 0.479 nan 8.270 nan 0.000 0.442 20 Q N -0.143 119.576 119.800 -0.135 0.000 2.197 20 Q HA -0.180 4.178 4.340 0.030 0.000 0.207 20 Q C 1.658 177.614 176.000 -0.073 0.000 0.984 20 Q CA 1.820 57.572 55.803 -0.086 0.000 0.869 20 Q CB 0.035 28.741 28.738 -0.054 0.000 0.906 20 Q HN 0.375 nan 8.270 nan 0.000 0.426 21 R N -0.476 119.979 120.500 -0.075 0.000 2.236 21 R HA 0.120 4.478 4.340 0.030 0.000 0.208 21 R C 0.266 176.548 176.300 -0.030 0.000 1.036 21 R CA 0.132 56.208 56.100 -0.039 0.000 1.001 21 R CB 0.197 30.486 30.300 -0.018 0.000 0.896 21 R HN 0.221 nan 8.270 nan 0.000 0.464 22 I N 1.475 121.998 120.570 -0.078 0.000 2.416 22 I HA -0.001 4.188 4.170 0.030 0.000 0.288 22 I C 1.202 177.329 176.117 0.017 0.000 1.051 22 I CA -0.028 61.251 61.300 -0.034 0.000 1.375 22 I CB 1.312 39.210 38.000 -0.170 0.000 1.407 22 I HN 0.003 nan 8.210 nan 0.000 0.516 23 M N 3.092 122.742 119.600 0.083 0.000 2.571 23 M HA 0.253 4.751 4.480 0.030 0.000 0.259 23 M C 0.029 176.402 176.300 0.122 0.000 1.205 23 M CA 0.705 56.051 55.300 0.077 0.000 1.138 23 M CB -0.497 32.137 32.600 0.057 0.000 1.329 23 M HN 0.564 nan 8.290 nan 0.000 0.503 24 D N -0.984 119.539 120.400 0.205 0.000 2.769 24 D HA 0.367 5.025 4.640 0.030 0.000 0.309 24 D C -1.806 174.708 176.300 0.356 0.000 1.315 24 D CA -0.276 53.858 54.000 0.222 0.000 0.780 24 D CB 1.208 42.075 40.800 0.111 0.000 1.312 24 D HN 0.075 nan 8.370 nan 0.000 0.437 25 Y N -1.010 119.359 120.300 0.114 0.000 2.638 25 Y HA 0.741 5.309 4.550 0.031 0.000 0.335 25 Y C -1.700 174.222 175.900 0.037 0.000 1.155 25 Y CA -1.171 56.893 58.100 -0.059 0.000 1.046 25 Y CB 1.098 39.361 38.460 -0.329 0.000 1.303 25 Y HN 0.442 nan 8.280 nan 0.000 0.460 26 Y N -1.097 119.098 120.300 -0.175 0.000 2.588 26 Y HA 0.739 5.309 4.550 0.032 0.000 0.343 26 Y C -1.499 174.384 175.900 -0.028 0.000 1.065 26 Y CA -1.650 56.319 58.100 -0.218 0.000 1.038 26 Y CB 1.597 39.954 38.460 -0.172 0.000 1.297 26 Y HN 0.695 nan 8.280 nan 0.000 0.467 27 E N 1.542 121.822 120.200 0.133 0.000 2.249 27 E HA 0.366 4.735 4.350 0.030 0.000 0.280 27 E C -0.486 176.198 176.600 0.141 0.000 1.016 27 E CA -0.941 55.499 56.400 0.068 0.000 0.830 27 E CB 1.495 31.241 29.700 0.077 0.000 1.081 27 E HN 0.731 nan 8.360 nan 0.000 0.395 28 T N 0.368 114.955 114.554 0.055 0.000 2.868 28 T HA 0.053 4.422 4.350 0.030 0.000 0.292 28 T C 0.571 175.316 174.700 0.075 0.000 1.028 28 T CA -0.949 61.212 62.100 0.101 0.000 1.059 28 T CB 0.706 69.588 68.868 0.025 0.000 0.991 28 T HN 0.392 nan 8.240 nan 0.000 0.531 29 N N 0.975 119.722 118.700 0.078 0.000 2.353 29 N HA -0.110 4.648 4.740 0.030 0.000 0.248 29 N C 1.650 177.179 175.510 0.031 0.000 1.240 29 N CA 0.586 53.667 53.050 0.052 0.000 0.862 29 N CB 0.871 39.389 38.487 0.051 0.000 1.086 29 N HN 0.855 nan 8.380 nan 0.000 0.453 30 S N 3.010 118.725 115.700 0.025 0.000 2.440 30 S HA -0.212 4.276 4.470 0.030 0.000 0.240 30 S C 1.321 175.932 174.600 0.017 0.000 1.014 30 S CA 1.185 59.395 58.200 0.018 0.000 0.980 30 S CB -0.128 63.081 63.200 0.014 0.000 0.775 30 S HN 0.740 nan 8.310 nan 0.000 0.499 31 Q N 0.051 119.862 119.800 0.018 0.000 2.432 31 Q HA 0.178 4.537 4.340 0.030 0.000 0.205 31 Q C 0.413 176.427 176.000 0.024 0.000 0.945 31 Q CA 0.030 55.845 55.803 0.021 0.000 0.924 31 Q CB -0.260 28.490 28.738 0.020 0.000 1.016 31 Q HN 0.567 nan 8.270 nan 0.000 0.503 32 c N 1.258 119.867 118.600 0.014 0.000 2.679 32 c HA -0.030 4.558 4.570 0.030 0.000 0.417 32 c C 2.263 176.363 174.090 0.017 0.000 1.302 32 c CA 0.179 56.506 56.329 -0.002 0.000 1.973 32 c CB 0.605 43.085 42.510 -0.051 0.000 2.715 32 c HN 0.572 nan 8.230 nan 0.000 0.628 33 S N 1.332 117.055 115.700 0.039 0.000 2.399 33 S HA -0.097 4.392 4.470 0.030 0.000 0.231 33 S C 0.416 175.046 174.600 0.050 0.000 1.022 33 S CA 0.928 59.167 58.200 0.066 0.000 0.983 33 S CB -0.231 63.046 63.200 0.127 0.000 0.803 33 S HN 0.902 nan 8.310 nan 0.000 0.480 34 K N 0.743 121.159 120.400 0.028 0.000 2.482 34 K HA 0.647 4.986 4.320 0.030 0.000 0.257 34 K C -3.465 173.166 176.600 0.052 0.000 0.969 34 K CA -2.430 53.889 56.287 0.053 0.000 0.842 34 K CB 1.301 33.849 32.500 0.081 0.000 1.359 34 K HN -0.062 nan 8.250 nan 0.000 0.441 35 P HA 0.304 nan 4.420 nan 0.000 0.276 35 P C -0.541 176.825 177.300 0.110 0.000 1.244 35 P CA -0.233 62.899 63.100 0.053 0.000 0.801 35 P CB 1.171 32.880 31.700 0.014 0.000 1.006 36 G N 0.801 109.618 108.800 0.029 0.000 2.742 36 G HA2 0.521 4.500 3.960 0.030 0.000 0.296 36 G HA3 0.521 4.500 3.960 0.030 0.000 0.296 36 G C -1.602 173.224 174.900 -0.124 0.000 1.436 36 G CA -0.427 44.688 45.100 0.026 0.000 0.928 36 G HN 0.321 nan 8.290 nan 0.000 0.520 37 I N 2.010 122.451 120.570 -0.215 0.000 2.330 37 I HA 0.314 4.502 4.170 0.030 0.000 0.289 37 I C -0.020 175.831 176.117 -0.444 0.000 1.001 37 I CA -0.912 60.166 61.300 -0.370 0.000 1.193 37 I CB 1.263 38.953 38.000 -0.517 0.000 1.345 37 I HN 0.081 nan 8.210 nan 0.000 0.461 38 V N 7.487 127.046 119.914 -0.592 0.000 2.350 38 V HA 0.338 4.476 4.120 0.030 0.000 0.276 38 V C -0.090 175.742 176.094 -0.435 0.000 1.028 38 V CA -0.513 61.466 62.300 -0.536 0.000 0.860 38 V CB 0.894 32.165 31.823 -0.920 0.000 0.990 38 V HN 0.318 nan 8.190 nan 0.000 0.453 39 F N 4.782 124.742 119.950 0.015 0.000 2.385 39 F HA 0.560 5.106 4.527 0.032 0.000 0.336 39 F C 0.392 176.264 175.800 0.120 0.000 1.100 39 F CA -0.500 57.571 58.000 0.119 0.000 1.116 39 F CB 1.138 40.248 39.000 0.184 0.000 1.166 39 F HN 0.260 nan 8.300 nan 0.000 0.511 40 I N 2.357 123.132 120.570 0.342 0.000 2.354 40 I HA 0.298 4.487 4.170 0.030 0.000 0.292 40 I C 0.148 176.379 176.117 0.190 0.000 0.989 40 I CA -0.469 60.972 61.300 0.235 0.000 1.188 40 I CB 1.666 39.786 38.000 0.199 0.000 1.342 40 I HN 0.657 nan 8.210 nan 0.000 0.457 41 T N 1.313 115.949 114.554 0.137 0.000 2.936 41 T HA 0.308 4.677 4.350 0.030 0.000 0.282 41 T C 0.894 175.601 174.700 0.012 0.000 1.003 41 T CA -0.772 61.376 62.100 0.081 0.000 1.005 41 T CB 1.860 70.788 68.868 0.101 0.000 1.097 41 T HN 0.626 nan 8.240 nan 0.000 0.532 42 K N -0.039 120.359 120.400 -0.003 0.000 2.097 42 K HA -0.039 4.299 4.320 0.030 0.000 0.206 42 K C 2.108 178.667 176.600 -0.069 0.000 1.049 42 K CA 1.033 57.305 56.287 -0.025 0.000 0.933 42 K CB -0.050 32.440 32.500 -0.017 0.000 0.717 42 K HN 0.512 nan 8.250 nan 0.000 0.442 43 R N -0.950 119.483 120.500 -0.111 0.000 2.313 43 R HA 0.038 4.396 4.340 0.030 0.000 0.199 43 R C 0.659 176.658 176.300 -0.501 0.000 0.958 43 R CA 0.600 56.563 56.100 -0.228 0.000 1.047 43 R CB 0.401 30.619 30.300 -0.137 0.000 0.955 43 R HN 0.499 nan 8.270 nan 0.000 0.481 44 G N 0.972 109.556 108.800 -0.359 0.000 2.131 44 G HA2 -0.203 3.776 3.960 0.030 0.000 0.223 44 G HA3 -0.203 3.776 3.960 0.030 0.000 0.223 44 G C -0.219 174.536 174.900 -0.241 0.000 0.990 44 G CA -0.372 44.567 45.100 -0.267 0.000 0.671 44 G HN 0.351 nan 8.290 nan 0.000 0.521 45 H N 0.275 119.389 119.070 0.074 0.000 2.496 45 H HA 0.700 5.274 4.556 0.029 0.000 0.342 45 H C -0.144 175.256 175.328 0.119 0.000 1.170 45 H CA -0.049 56.051 56.048 0.087 0.000 1.274 45 H CB 1.646 31.454 29.762 0.076 0.000 1.538 45 H HN 0.117 nan 8.280 nan 0.000 0.542 46 S N 1.253 117.110 115.700 0.261 0.000 2.449 46 S HA 0.388 4.876 4.470 0.030 0.000 0.310 46 S C -0.309 174.405 174.600 0.189 0.000 1.096 46 S CA -0.736 57.591 58.200 0.211 0.000 1.095 46 S CB 1.062 64.383 63.200 0.201 0.000 1.007 46 S HN 0.292 nan 8.310 nan 0.000 0.474 47 V N 2.920 122.956 119.914 0.204 0.000 2.407 47 V HA 0.273 4.411 4.120 0.030 0.000 0.291 47 V C -0.039 176.180 176.094 0.209 0.000 1.018 47 V CA -0.884 61.551 62.300 0.225 0.000 0.842 47 V CB 1.208 33.207 31.823 0.294 0.000 0.996 47 V HN 0.983 nan 8.190 nan 0.000 0.426 48 c N 4.816 123.516 118.600 0.167 0.000 2.632 48 c HA 0.578 5.167 4.570 0.030 0.000 0.415 48 c C 1.073 175.329 174.090 0.277 0.000 1.332 48 c CA 0.022 56.446 56.329 0.159 0.000 1.874 48 c CB -0.365 42.221 42.510 0.127 0.000 2.596 48 c HN 1.019 nan 8.230 nan 0.000 0.590 49 T N 0.965 115.638 114.554 0.198 0.000 2.906 49 T HA 0.361 4.729 4.350 0.030 0.000 0.295 49 T C -0.642 173.879 174.700 -0.299 0.000 1.075 49 T CA -0.715 61.441 62.100 0.093 0.000 1.005 49 T CB 1.258 70.158 68.868 0.054 0.000 1.136 49 T HN 0.537 nan 8.240 nan 0.000 0.498 50 N N 1.927 120.206 118.700 -0.702 0.000 2.411 50 N HA 0.302 5.060 4.740 0.030 0.000 0.259 50 N C -1.831 173.282 175.510 -0.662 0.000 1.103 50 N CA -2.162 50.153 53.050 -1.225 0.000 0.954 50 N CB 1.213 39.091 38.487 -1.016 0.000 1.085 50 N HN 0.325 nan 8.380 nan 0.000 0.485 51 P HA -0.112 nan 4.420 nan 0.000 0.221 51 P C 1.002 178.115 177.300 -0.311 0.000 1.145 51 P CA 1.107 63.997 63.100 -0.349 0.000 0.795 51 P CB 0.204 31.762 31.700 -0.237 0.000 0.775 52 S N -2.602 112.913 115.700 -0.308 0.000 2.527 52 S HA -0.005 4.484 4.470 0.030 0.000 0.222 52 S C 0.687 175.142 174.600 -0.242 0.000 0.985 52 S CA -0.022 58.042 58.200 -0.227 0.000 0.921 52 S CB -0.861 62.238 63.200 -0.168 0.000 0.772 52 S HN -0.019 nan 8.310 nan 0.000 0.529 53 D N 2.447 122.638 120.400 -0.348 0.000 2.425 53 D HA 0.156 4.814 4.640 0.030 0.000 0.247 53 D C 0.924 177.001 176.300 -0.372 0.000 1.147 53 D CA 0.035 53.814 54.000 -0.368 0.000 0.879 53 D CB 1.165 41.611 40.800 -0.589 0.000 1.179 53 D HN 0.315 nan 8.370 nan 0.000 0.456 54 K N 3.514 123.796 120.400 -0.197 0.000 2.063 54 K HA -0.125 4.214 4.320 0.030 0.000 0.208 54 K C 2.005 178.516 176.600 -0.148 0.000 1.048 54 K CA 1.026 57.232 56.287 -0.134 0.000 0.928 54 K CB -0.072 32.400 32.500 -0.046 0.000 0.713 54 K HN 0.700 nan 8.250 nan 0.000 0.442 55 W N 0.377 121.554 121.300 -0.205 0.000 2.374 55 W HA -0.130 4.548 4.660 0.030 0.000 0.288 55 W C 1.284 177.542 176.519 -0.436 0.000 1.218 55 W CA 0.486 57.610 57.345 -0.368 0.000 1.245 55 W CB -0.893 28.318 29.460 -0.416 0.000 1.126 55 W HN -0.137 nan 8.180 nan 0.000 0.545 56 V N 2.333 121.686 119.914 -0.934 0.000 2.295 56 V HA -0.326 3.812 4.120 0.030 0.000 0.246 56 V C 2.841 178.793 176.094 -0.238 0.000 1.049 56 V CA 2.545 64.455 62.300 -0.650 0.000 1.024 56 V CB -1.071 30.278 31.823 -0.790 0.000 0.648 56 V HN 0.191 nan 8.190 nan 0.000 0.447 57 Q N -0.432 119.210 119.800 -0.264 0.000 2.084 57 Q HA -0.239 4.120 4.340 0.030 0.000 0.202 57 Q C 2.055 178.010 176.000 -0.076 0.000 0.978 57 Q CA 1.772 57.479 55.803 -0.161 0.000 0.844 57 Q CB -0.281 28.369 28.738 -0.147 0.000 0.898 57 Q HN 0.610 nan 8.270 nan 0.000 0.426 58 D N -0.412 119.950 120.400 -0.064 0.000 2.144 58 D HA -0.141 4.517 4.640 0.030 0.000 0.200 58 D C 1.718 178.106 176.300 0.146 0.000 0.978 58 D CA 1.049 55.059 54.000 0.016 0.000 0.833 58 D CB -0.134 40.666 40.800 0.001 0.000 0.961 58 D HN 0.231 nan 8.370 nan 0.000 0.470 59 Y N 1.302 121.630 120.300 0.047 0.000 2.133 59 Y HA -0.078 4.490 4.550 0.030 0.000 0.287 59 Y C 2.472 178.390 175.900 0.031 0.000 1.134 59 Y CA 0.305 58.442 58.100 0.062 0.000 1.133 59 Y CB -1.090 37.418 38.460 0.080 0.000 0.987 59 Y HN 0.056 nan 8.280 nan 0.000 0.502 60 I N -1.243 119.393 120.570 0.111 0.000 2.493 60 I HA -0.193 3.995 4.170 0.030 0.000 0.254 60 I C 2.303 178.382 176.117 -0.064 0.000 1.160 60 I CA 1.705 62.885 61.300 -0.200 0.000 1.445 60 I CB -0.572 36.995 38.000 -0.721 0.000 1.086 60 I HN 0.021 nan 8.210 nan 0.000 0.433 61 K N 1.444 121.839 120.400 -0.008 0.000 2.074 61 K HA -0.218 4.120 4.320 0.030 0.000 0.209 61 K C 1.034 177.665 176.600 0.051 0.000 1.048 61 K CA 2.265 58.563 56.287 0.018 0.000 0.926 61 K CB -0.071 32.441 32.500 0.019 0.000 0.713 61 K HN 0.397 nan 8.250 nan 0.000 0.444 62 D N -0.082 120.362 120.400 0.073 0.000 2.388 62 D HA 0.118 4.777 4.640 0.030 0.000 0.221 62 D C 0.194 176.549 176.300 0.092 0.000 1.133 62 D CA 0.270 54.316 54.000 0.076 0.000 0.831 62 D CB 0.308 41.151 40.800 0.073 0.000 0.962 62 D HN 0.278 nan 8.370 nan 0.000 0.502 63 M N 0.000 119.676 119.600 0.126 0.000 2.572 63 M HA 0.000 4.498 4.480 0.030 0.000 0.227 63 M CA 0.000 55.408 55.300 0.180 0.000 0.988 63 M CB 0.000 32.773 32.600 0.289 0.000 1.302 63 M HN 0.000 nan 8.290 nan 0.000 0.411