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 1wap_1_U DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.417 176.300 0.196 0.000 2.045 8 D CA 0.000 54.084 54.000 0.140 0.000 0.868 8 D CB 0.000 40.835 40.800 0.058 0.000 0.688 9 F N -0.594 119.358 119.950 0.003 0.000 2.643 9 F HA 0.791 5.317 4.527 -0.001 0.000 0.314 9 F C -1.054 174.676 175.800 -0.117 0.000 1.096 9 F CA -1.000 56.935 58.000 -0.108 0.000 0.953 9 F CB 0.994 39.944 39.000 -0.084 0.000 1.345 9 F HN 0.137 nan 8.300 nan 0.000 0.468 10 V N -0.087 119.891 119.914 0.108 0.000 2.823 10 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 10 V C -1.286 174.908 176.094 0.167 0.000 1.072 10 V CA -1.059 61.259 62.300 0.030 0.000 0.937 10 V CB 1.232 33.008 31.823 -0.079 0.000 1.013 10 V HN 0.874 nan 8.190 nan 0.000 0.430 11 V N 5.175 125.170 119.914 0.135 0.000 2.398 11 V HA 0.597 4.717 4.120 -0.000 0.000 0.286 11 V C -0.251 175.865 176.094 0.037 0.000 1.026 11 V CA -0.204 62.160 62.300 0.108 0.000 0.868 11 V CB 1.150 33.055 31.823 0.137 0.000 0.982 11 V HN 0.810 nan 8.190 nan 0.000 0.443 12 I N 4.761 125.339 120.570 0.014 0.000 2.466 12 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 12 I C -0.272 175.843 176.117 -0.003 0.000 1.026 12 I CA -0.389 60.910 61.300 -0.001 0.000 1.078 12 I CB 1.924 39.913 38.000 -0.017 0.000 1.249 12 I HN 0.469 nan 8.210 nan 0.000 0.429 13 K N 5.387 125.786 120.400 -0.002 0.000 2.394 13 K HA 0.752 5.071 4.320 -0.000 0.000 0.260 13 K C -0.721 175.876 176.600 -0.005 0.000 0.967 13 K CA -0.608 55.677 56.287 -0.003 0.000 0.855 13 K CB 1.602 34.103 32.500 0.001 0.000 1.101 13 K HN 0.744 nan 8.250 nan 0.000 0.433 14 A N 3.871 126.686 122.820 -0.008 0.000 2.451 14 A HA 0.175 4.494 4.320 -0.000 0.000 0.266 14 A C 0.771 178.352 177.584 -0.006 0.000 1.119 14 A CA -0.376 51.656 52.037 -0.009 0.000 0.786 14 A CB 0.630 19.624 19.000 -0.011 0.000 1.061 14 A HN 0.619 nan 8.150 nan 0.000 0.503 15 V N 2.178 122.090 119.914 -0.004 0.000 3.174 15 V HA 0.094 4.214 4.120 -0.000 0.000 0.254 15 V C 0.679 176.772 176.094 -0.003 0.000 1.120 15 V CA 1.199 63.497 62.300 -0.003 0.000 1.114 15 V CB -0.482 31.341 31.823 -0.001 0.000 0.756 15 V HN 0.809 nan 8.190 nan 0.000 0.467 16 E N -0.752 119.446 120.200 -0.004 0.000 2.416 16 E HA 0.379 4.729 4.350 -0.000 0.000 0.273 16 E C -1.280 175.316 176.600 -0.006 0.000 0.935 16 E CA -0.734 55.663 56.400 -0.004 0.000 0.784 16 E CB 1.354 31.052 29.700 -0.003 0.000 1.301 16 E HN 0.035 nan 8.360 nan 0.000 0.454 17 D N -0.482 119.915 120.400 -0.006 0.000 2.360 17 D HA 0.314 4.954 4.640 -0.000 0.000 0.242 17 D C 0.945 177.240 176.300 -0.009 0.000 1.184 17 D CA 1.094 55.090 54.000 -0.007 0.000 0.930 17 D CB 0.665 41.461 40.800 -0.006 0.000 1.161 17 D HN 0.661 nan 8.370 nan 0.000 0.447 18 G N -0.211 108.582 108.800 -0.011 0.000 2.160 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 18 G C 0.299 175.188 174.900 -0.018 0.000 1.008 18 G CA 0.179 45.271 45.100 -0.013 0.000 0.724 18 G HN 0.415 nan 8.290 nan 0.000 0.514 19 V N 0.005 119.907 119.914 -0.020 0.000 2.811 19 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 19 V C 0.594 176.665 176.094 -0.038 0.000 1.063 19 V CA 0.020 62.305 62.300 -0.026 0.000 1.088 19 V CB 1.436 33.245 31.823 -0.023 0.000 0.982 19 V HN 0.451 nan 8.190 nan 0.000 0.485 20 N N 1.824 120.493 118.700 -0.051 0.000 2.296 20 N HA 0.599 5.338 4.740 -0.000 0.000 0.294 20 N C -1.332 174.119 175.510 -0.097 0.000 1.033 20 N CA -0.451 52.552 53.050 -0.079 0.000 0.839 20 N CB 2.271 40.706 38.487 -0.086 0.000 1.395 20 N HN 0.392 nan 8.380 nan 0.000 0.479 21 V N 3.405 123.255 119.914 -0.106 0.000 2.350 21 V HA 0.476 4.596 4.120 -0.000 0.000 0.285 21 V C -0.385 175.612 176.094 -0.162 0.000 1.014 21 V CA -0.518 61.715 62.300 -0.112 0.000 0.831 21 V CB 0.602 32.384 31.823 -0.069 0.000 1.000 21 V HN 0.576 nan 8.190 nan 0.000 0.433 22 I N 3.989 124.414 120.570 -0.241 0.000 2.378 22 I HA 0.615 4.785 4.170 -0.000 0.000 0.291 22 I C 0.787 176.697 176.117 -0.346 0.000 0.992 22 I CA -0.356 60.714 61.300 -0.383 0.000 1.154 22 I CB 1.939 39.525 38.000 -0.690 0.000 1.315 22 I HN 0.668 nan 8.210 nan 0.000 0.448 23 G N 6.557 115.141 108.800 -0.360 0.000 2.332 23 G HA2 0.635 4.594 3.960 -0.000 0.000 0.310 23 G HA3 0.635 4.594 3.960 -0.000 0.000 0.310 23 G C -0.970 173.715 174.900 -0.360 0.000 1.123 23 G CA -0.357 44.545 45.100 -0.329 0.000 0.873 23 G HN 0.257 nan 8.290 nan 0.000 0.460 24 L N 1.720 122.923 121.223 -0.034 0.000 2.317 24 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 24 L C 1.202 178.243 176.870 0.285 0.000 1.024 24 L CA -0.626 54.302 54.840 0.148 0.000 0.810 24 L CB 1.735 43.895 42.059 0.167 0.000 1.240 24 L HN 0.681 nan 8.230 nan 0.000 0.427 25 T N 0.196 114.951 114.554 0.336 0.000 2.928 25 T HA 0.208 4.558 4.350 -0.000 0.000 0.305 25 T C 0.335 175.151 174.700 0.193 0.000 1.035 25 T CA -0.573 61.714 62.100 0.313 0.000 1.145 25 T CB 0.402 69.417 68.868 0.245 0.000 0.963 25 T HN 0.564 nan 8.240 nan 0.000 0.545 26 R N 1.718 122.309 120.500 0.152 0.000 2.438 26 R HA 0.535 4.875 4.340 -0.000 0.000 0.287 26 R C 0.719 177.053 176.300 0.057 0.000 1.077 26 R CA 0.805 56.954 56.100 0.082 0.000 1.034 26 R CB -0.168 30.155 30.300 0.039 0.000 0.993 26 R HN 1.179 nan 8.270 nan 0.000 0.459 27 G N 0.907 109.731 108.800 0.041 0.000 2.316 27 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.349 27 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.349 27 G C 0.447 175.367 174.900 0.033 0.000 1.274 27 G CA -0.128 44.990 45.100 0.030 0.000 1.018 27 G HN 0.577 nan 8.290 nan 0.000 0.486 28 T N -1.884 112.686 114.554 0.028 0.000 2.915 28 T HA 0.115 4.465 4.350 -0.000 0.000 0.269 28 T C 0.569 175.289 174.700 0.033 0.000 1.071 28 T CA 2.034 64.149 62.100 0.025 0.000 1.132 28 T CB -0.163 68.717 68.868 0.019 0.000 0.878 28 T HN 0.511 nan 8.240 nan 0.000 0.479 29 D N 1.436 121.862 120.400 0.042 0.000 2.229 29 D HA 0.380 5.019 4.640 -0.000 0.000 0.249 29 D C -0.776 175.566 176.300 0.070 0.000 1.027 29 D CA -0.176 53.853 54.000 0.048 0.000 0.923 29 D CB 1.808 42.638 40.800 0.049 0.000 1.174 29 D HN 0.130 nan 8.370 nan 0.000 0.443 30 T N 2.240 116.837 114.554 0.071 0.000 2.912 30 T HA 0.330 4.680 4.350 -0.000 0.000 0.326 30 T C -0.064 174.700 174.700 0.106 0.000 1.080 30 T CA -0.741 61.422 62.100 0.104 0.000 1.000 30 T CB 0.960 69.885 68.868 0.095 0.000 1.008 30 T HN 0.133 nan 8.240 nan 0.000 0.473 31 K N 1.454 121.942 120.400 0.148 0.000 2.400 31 K HA 0.632 4.952 4.320 -0.000 0.000 0.246 31 K C -0.893 175.897 176.600 0.316 0.000 0.995 31 K CA -1.088 55.277 56.287 0.131 0.000 0.840 31 K CB 1.482 34.045 32.500 0.105 0.000 1.293 31 K HN 0.225 nan 8.250 nan 0.000 0.445 32 F N 2.945 122.908 119.950 0.022 0.000 2.502 32 F HA 0.077 4.603 4.527 -0.001 0.000 0.371 32 F C 1.513 177.318 175.800 0.009 0.000 1.083 32 F CA -0.534 57.448 58.000 -0.031 0.000 1.174 32 F CB -0.195 38.776 39.000 -0.048 0.000 1.096 32 F HN 0.685 nan 8.300 nan 0.000 0.545 33 H N -0.248 118.966 119.070 0.240 0.000 2.595 33 H HA 0.225 4.781 4.556 -0.000 0.000 0.265 33 H C -0.243 175.208 175.328 0.204 0.000 0.953 33 H CA 0.374 56.528 56.048 0.176 0.000 1.197 33 H CB 0.144 29.988 29.762 0.136 0.000 1.438 33 H HN 0.580 nan 8.280 nan 0.000 0.531 34 H N -0.606 118.343 119.070 -0.202 0.000 3.140 34 H HA 0.448 5.004 4.556 -0.001 0.000 0.336 34 H C -1.732 173.505 175.328 -0.150 0.000 1.142 34 H CA -0.651 55.350 56.048 -0.077 0.000 1.308 34 H CB 1.821 31.598 29.762 0.025 0.000 1.970 34 H HN 0.155 nan 8.280 nan 0.000 0.521 35 S N 3.357 118.630 115.700 -0.711 0.000 2.707 35 S HA 0.320 4.790 4.470 -0.000 0.000 0.312 35 S C -1.159 173.088 174.600 -0.589 0.000 1.116 35 S CA -0.678 57.237 58.200 -0.476 0.000 1.078 35 S CB 0.816 63.868 63.200 -0.246 0.000 0.997 35 S HN 0.615 nan 8.310 nan 0.000 0.477 36 E N 3.577 123.588 120.200 -0.315 0.000 2.146 36 E HA 0.304 4.654 4.350 -0.000 0.000 0.282 36 E C -0.482 176.070 176.600 -0.080 0.000 0.989 36 E CA -0.409 55.929 56.400 -0.104 0.000 0.799 36 E CB 0.781 30.536 29.700 0.092 0.000 1.088 36 E HN 0.559 nan 8.360 nan 0.000 0.397 37 K N 4.890 125.254 120.400 -0.060 0.000 2.276 37 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 37 K C -0.874 175.713 176.600 -0.022 0.000 1.044 37 K CA -0.399 55.862 56.287 -0.043 0.000 0.944 37 K CB 0.490 32.968 32.500 -0.036 0.000 1.012 37 K HN 0.567 nan 8.250 nan 0.000 0.472 38 L N 4.848 126.057 121.223 -0.023 0.000 2.349 38 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 38 L C -0.477 176.385 176.870 -0.014 0.000 0.996 38 L CA -0.902 53.929 54.840 -0.016 0.000 0.825 38 L CB 1.693 43.741 42.059 -0.018 0.000 1.243 38 L HN 0.795 nan 8.230 nan 0.000 0.412 39 D N 3.072 123.466 120.400 -0.010 0.000 2.383 39 D HA 0.068 4.708 4.640 -0.000 0.000 0.248 39 D C 0.057 176.352 176.300 -0.008 0.000 1.170 39 D CA -0.401 53.594 54.000 -0.009 0.000 0.977 39 D CB 1.155 41.951 40.800 -0.007 0.000 1.120 39 D HN 0.297 nan 8.370 nan 0.000 0.481 40 K N -0.112 120.284 120.400 -0.007 0.000 2.504 40 K HA 0.048 4.367 4.320 -0.000 0.000 0.278 40 K C 0.996 177.593 176.600 -0.005 0.000 1.025 40 K CA 1.006 57.290 56.287 -0.006 0.000 1.093 40 K CB -0.123 32.374 32.500 -0.004 0.000 0.873 40 K HN 0.649 nan 8.250 nan 0.000 0.483 41 G N 2.894 111.691 108.800 -0.005 0.000 2.284 41 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.247 41 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.247 41 G C -0.109 174.787 174.900 -0.006 0.000 1.012 41 G CA 0.312 45.409 45.100 -0.005 0.000 0.618 41 G HN 0.688 nan 8.290 nan 0.000 0.521 42 E N -0.241 119.954 120.200 -0.008 0.000 2.392 42 E HA 0.511 4.860 4.350 -0.000 0.000 0.259 42 E C -0.201 176.393 176.600 -0.010 0.000 1.108 42 E CA 0.022 56.416 56.400 -0.009 0.000 0.916 42 E CB 1.723 31.418 29.700 -0.009 0.000 0.989 42 E HN 0.187 nan 8.360 nan 0.000 0.432 43 V N 2.695 122.601 119.914 -0.013 0.000 2.760 43 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 43 V C -0.638 175.444 176.094 -0.021 0.000 1.077 43 V CA -0.724 61.568 62.300 -0.014 0.000 0.910 43 V CB 1.892 33.707 31.823 -0.013 0.000 1.008 43 V HN 0.535 nan 8.190 nan 0.000 0.424 44 I N 4.490 125.047 120.570 -0.022 0.000 2.608 44 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 44 I C -1.546 174.549 176.117 -0.035 0.000 1.049 44 I CA -0.727 60.554 61.300 -0.032 0.000 1.063 44 I CB 1.924 39.908 38.000 -0.026 0.000 1.248 44 I HN 0.559 nan 8.210 nan 0.000 0.424 45 I N 7.683 128.215 120.570 -0.064 0.000 2.382 45 I HA 0.675 4.845 4.170 -0.000 0.000 0.286 45 I C -0.201 175.857 176.117 -0.097 0.000 1.002 45 I CA -0.064 61.183 61.300 -0.089 0.000 1.135 45 I CB 1.616 39.481 38.000 -0.225 0.000 1.288 45 I HN 0.547 nan 8.210 nan 0.000 0.448 46 A N 5.835 128.628 122.820 -0.045 0.000 2.371 46 A HA 0.787 5.107 4.320 -0.000 0.000 0.311 46 A C -0.643 176.889 177.584 -0.086 0.000 1.068 46 A CA -0.637 51.352 52.037 -0.080 0.000 0.744 46 A CB 1.173 20.110 19.000 -0.104 0.000 1.239 46 A HN 0.653 nan 8.150 nan 0.000 0.435 47 Q N 0.367 120.122 119.800 -0.075 0.000 2.212 47 Q HA 0.534 4.874 4.340 -0.000 0.000 0.238 47 Q C -1.236 174.650 176.000 -0.190 0.000 0.955 47 Q CA -0.453 55.319 55.803 -0.052 0.000 0.906 47 Q CB 1.169 29.937 28.738 0.049 0.000 1.215 47 Q HN 0.649 nan 8.270 nan 0.000 0.478 48 F N 0.845 120.838 119.950 0.071 0.000 2.429 48 F HA 0.259 4.786 4.527 0.001 0.000 0.348 48 F C 0.956 176.786 175.800 0.051 0.000 1.109 48 F CA 0.067 58.100 58.000 0.054 0.000 1.232 48 F CB 1.046 40.065 39.000 0.031 0.000 1.157 48 F HN 0.500 nan 8.300 nan 0.000 0.564 49 T N -1.406 113.290 114.554 0.236 0.000 2.696 49 T HA 0.349 4.699 4.350 -0.000 0.000 0.291 49 T C 0.574 175.317 174.700 0.071 0.000 1.095 49 T CA -0.771 61.408 62.100 0.132 0.000 1.026 49 T CB 1.291 70.230 68.868 0.119 0.000 1.390 49 T HN 0.296 nan 8.240 nan 0.000 0.513 50 E N 0.391 120.584 120.200 -0.011 0.000 2.160 50 E HA -0.098 4.251 4.350 -0.000 0.000 0.195 50 E C 1.414 177.827 176.600 -0.312 0.000 0.991 50 E CA 1.866 58.157 56.400 -0.182 0.000 0.810 50 E CB -0.845 28.659 29.700 -0.328 0.000 0.742 50 E HN 0.848 nan 8.360 nan 0.000 0.466 51 H N -1.090 117.984 119.070 0.006 0.000 2.595 51 H HA 0.297 4.853 4.556 0.001 0.000 0.265 51 H C -0.230 175.130 175.328 0.054 0.000 0.953 51 H CA 0.846 56.870 56.048 -0.041 0.000 1.197 51 H CB 0.786 30.433 29.762 -0.193 0.000 1.438 51 H HN -0.094 nan 8.280 nan 0.000 0.531 52 T N -0.069 114.626 114.554 0.235 0.000 2.815 52 T HA 0.225 4.575 4.350 -0.000 0.000 0.289 52 T C 0.479 175.385 174.700 0.342 0.000 1.000 52 T CA -0.439 61.864 62.100 0.339 0.000 0.958 52 T CB 1.371 70.447 68.868 0.346 0.000 0.944 52 T HN 0.291 nan 8.240 nan 0.000 0.442 53 S N 0.981 116.858 115.700 0.295 0.000 2.666 53 S HA 0.657 5.127 4.470 -0.000 0.000 0.239 53 S C 0.413 175.130 174.600 0.194 0.000 1.031 53 S CA -0.337 57.985 58.200 0.203 0.000 1.015 53 S CB 0.540 63.775 63.200 0.058 0.000 0.981 53 S HN 0.858 nan 8.310 nan 0.000 0.547 54 A N 0.868 123.886 122.820 0.330 0.000 2.574 54 A HA 0.803 5.122 4.320 -0.000 0.000 0.297 54 A C -1.444 176.295 177.584 0.258 0.000 1.062 54 A CA -0.732 51.505 52.037 0.332 0.000 0.686 54 A CB 1.093 20.191 19.000 0.162 0.000 1.285 54 A HN 0.376 nan 8.150 nan 0.000 0.403 55 I N 1.155 121.852 120.570 0.212 0.000 2.498 55 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 55 I C -0.192 175.912 176.117 -0.022 0.000 1.032 55 I CA -0.452 60.857 61.300 0.014 0.000 1.073 55 I CB 2.265 40.209 38.000 -0.093 0.000 1.251 55 I HN 0.675 nan 8.210 nan 0.000 0.426 56 K N 5.136 125.463 120.400 -0.121 0.000 2.207 56 K HA 0.759 5.079 4.320 -0.000 0.000 0.255 56 K C -1.539 174.984 176.600 -0.128 0.000 0.941 56 K CA -0.589 55.626 56.287 -0.120 0.000 0.825 56 K CB 2.115 34.493 32.500 -0.203 0.000 1.119 56 K HN 0.373 nan 8.250 nan 0.000 0.430 57 V N 4.188 124.058 119.914 -0.074 0.000 2.448 57 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 57 V C -0.552 175.514 176.094 -0.046 0.000 1.025 57 V CA -0.842 61.420 62.300 -0.063 0.000 0.859 57 V CB 1.541 33.340 31.823 -0.039 0.000 0.988 57 V HN 0.751 nan 8.190 nan 0.000 0.431 58 R N 2.808 123.278 120.500 -0.049 0.000 2.561 58 R HA 0.735 5.075 4.340 -0.000 0.000 0.297 58 R C -0.084 176.203 176.300 -0.022 0.000 0.969 58 R CA 0.449 56.533 56.100 -0.027 0.000 0.879 58 R CB 1.883 32.168 30.300 -0.026 0.000 1.178 58 R HN 1.184 nan 8.270 nan 0.000 0.445 59 G N 2.290 111.083 108.800 -0.012 0.000 2.423 59 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.684 59 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.684 59 G C -1.506 173.390 174.900 -0.008 0.000 1.309 59 G CA -0.917 44.177 45.100 -0.010 0.000 0.950 59 G HN 0.573 nan 8.290 nan 0.000 0.587 60 E N 0.021 120.218 120.200 -0.006 0.000 2.217 60 E HA 0.639 4.989 4.350 -0.000 0.000 0.279 60 E C 0.360 176.958 176.600 -0.005 0.000 1.068 60 E CA 1.036 57.434 56.400 -0.003 0.000 0.882 60 E CB 0.644 30.343 29.700 -0.002 0.000 1.039 60 E HN 1.689 nan 8.360 nan 0.000 0.418 61 A N 3.843 126.661 122.820 -0.004 0.000 2.604 61 A HA 0.549 4.869 4.320 -0.000 0.000 0.295 61 A C -1.944 175.640 177.584 -0.000 0.000 1.067 61 A CA -0.828 51.206 52.037 -0.004 0.000 0.683 61 A CB 0.985 19.979 19.000 -0.010 0.000 1.281 61 A HN 0.522 nan 8.150 nan 0.000 0.407 62 L N 1.686 122.910 121.223 0.001 0.000 2.295 62 L HA 0.811 5.151 4.340 -0.000 0.000 0.285 62 L C -1.026 175.848 176.870 0.006 0.000 1.035 62 L CA -0.213 54.630 54.840 0.005 0.000 0.806 62 L CB 0.778 42.841 42.059 0.007 0.000 1.214 62 L HN 0.535 nan 8.230 nan 0.000 0.426 63 I N 4.551 125.126 120.570 0.008 0.000 2.466 63 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 63 I C -0.661 175.462 176.117 0.010 0.000 1.026 63 I CA -0.527 60.777 61.300 0.007 0.000 1.078 63 I CB 1.822 39.825 38.000 0.005 0.000 1.249 63 I HN 0.555 nan 8.210 nan 0.000 0.429 64 Q N 4.663 124.469 119.800 0.010 0.000 2.331 64 Q HA 0.577 4.917 4.340 -0.000 0.000 0.267 64 Q C -0.420 175.556 176.000 -0.039 0.000 1.006 64 Q CA -0.659 55.145 55.803 0.002 0.000 0.818 64 Q CB 2.722 31.474 28.738 0.023 0.000 1.276 64 Q HN 0.797 nan 8.270 nan 0.000 0.450 65 T N -2.305 112.205 114.554 -0.073 0.000 2.742 65 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 65 T C 0.818 175.405 174.700 -0.190 0.000 1.025 65 T CA -0.148 61.843 62.100 -0.182 0.000 1.020 65 T CB 1.038 69.775 68.868 -0.219 0.000 1.317 65 T HN 0.457 nan 8.240 nan 0.000 0.538 66 A N -0.366 122.262 122.820 -0.319 0.000 2.131 66 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 66 A C 1.383 178.964 177.584 -0.005 0.000 1.158 66 A CA 1.213 53.115 52.037 -0.226 0.000 0.665 66 A CB -1.132 17.679 19.000 -0.315 0.000 0.795 66 A HN 0.791 nan 8.150 nan 0.000 0.460 67 Y N -1.086 119.191 120.300 -0.039 0.000 2.458 67 Y HA 0.428 4.977 4.550 -0.001 0.000 0.256 67 Y C 1.544 177.434 175.900 -0.017 0.000 1.159 67 Y CA -0.282 57.804 58.100 -0.023 0.000 1.261 67 Y CB -0.576 37.875 38.460 -0.015 0.000 1.119 67 Y HN 0.468 nan 8.280 nan 0.000 0.524 68 G N 0.160 109.021 108.800 0.102 0.000 2.337 68 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.197 68 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.197 68 G C -0.952 173.973 174.900 0.040 0.000 1.238 68 G CA -1.011 44.125 45.100 0.060 0.000 1.119 68 G HN 0.055 nan 8.290 nan 0.000 0.514 69 E N -0.682 119.540 120.200 0.036 0.000 2.222 69 E HA 0.706 5.056 4.350 -0.000 0.000 0.272 69 E C -0.441 176.178 176.600 0.031 0.000 0.982 69 E CA -0.693 55.723 56.400 0.027 0.000 0.842 69 E CB 1.863 31.576 29.700 0.021 0.000 1.144 69 E HN 0.545 nan 8.360 nan 0.000 0.397 70 M N 2.259 121.874 119.600 0.025 0.000 2.371 70 M HA 0.290 4.769 4.480 -0.000 0.000 0.287 70 M C -1.964 174.346 176.300 0.017 0.000 1.149 70 M CA -0.708 54.607 55.300 0.025 0.000 0.929 70 M CB 1.875 34.494 32.600 0.032 0.000 1.683 70 M HN 0.179 nan 8.290 nan 0.000 0.470 71 K N 2.050 122.459 120.400 0.015 0.000 2.274 71 K HA 0.770 5.089 4.320 -0.000 0.000 0.262 71 K C -1.217 175.389 176.600 0.009 0.000 0.961 71 K CA -0.338 55.955 56.287 0.010 0.000 0.833 71 K CB 1.203 33.708 32.500 0.009 0.000 1.102 71 K HN 0.710 nan 8.250 nan 0.000 0.436 72 S N 2.999 118.702 115.700 0.005 0.000 2.616 72 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 72 S C -0.640 173.962 174.600 0.003 0.000 1.234 72 S CA -0.820 57.382 58.200 0.004 0.000 1.028 72 S CB 1.142 64.341 63.200 -0.001 0.000 0.988 72 S HN 0.615 nan 8.310 nan 0.000 0.522 73 E N 0.514 120.716 120.200 0.004 0.000 2.312 73 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 73 E C -0.797 175.804 176.600 0.003 0.000 0.894 73 E CA -1.114 55.288 56.400 0.003 0.000 0.773 73 E CB 1.673 31.376 29.700 0.005 0.000 1.241 73 E HN 0.545 nan 8.360 nan 0.000 0.432 74 K N 0.000 120.401 120.400 0.002 0.000 2.780 74 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 74 K CA 0.000 56.288 56.287 0.002 0.000 0.838 74 K CB 0.000 32.500 32.500 0.001 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543