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_M DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEKK 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 0.000 176.475 176.300 0.291 0.000 2.045 8 D CA 0.000 54.137 54.000 0.228 0.000 0.868 8 D CB 0.000 40.883 40.800 0.139 0.000 0.688 9 F N -0.454 119.518 119.950 0.037 0.000 2.643 9 F HA 0.788 5.315 4.527 -0.000 0.000 0.314 9 F C -1.150 174.594 175.800 -0.093 0.000 1.096 9 F CA -0.952 57.001 58.000 -0.079 0.000 0.953 9 F CB 1.045 40.007 39.000 -0.064 0.000 1.345 9 F HN 0.109 nan 8.300 nan 0.000 0.468 10 V N 0.095 120.040 119.914 0.051 0.000 2.735 10 V HA 0.867 4.987 4.120 -0.000 0.000 0.310 10 V C -1.383 174.777 176.094 0.111 0.000 1.061 10 V CA -0.991 61.287 62.300 -0.037 0.000 0.913 10 V CB 1.212 32.974 31.823 -0.102 0.000 1.005 10 V HN 0.890 nan 8.190 nan 0.000 0.428 11 V N 5.453 125.415 119.914 0.082 0.000 2.435 11 V HA 0.609 4.728 4.120 -0.000 0.000 0.290 11 V C -0.179 175.933 176.094 0.029 0.000 1.030 11 V CA -0.288 62.068 62.300 0.094 0.000 0.881 11 V CB 1.315 33.211 31.823 0.122 0.000 0.983 11 V HN 0.831 nan 8.190 nan 0.000 0.445 12 I N 4.551 125.130 120.570 0.015 0.000 2.499 12 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 12 I C -0.343 175.773 176.117 -0.001 0.000 1.048 12 I CA -0.477 60.822 61.300 -0.002 0.000 1.062 12 I CB 1.922 39.912 38.000 -0.017 0.000 1.238 12 I HN 0.509 nan 8.210 nan 0.000 0.426 13 K N 5.487 125.887 120.400 -0.000 0.000 2.323 13 K HA 0.774 5.093 4.320 -0.000 0.000 0.259 13 K C -0.743 175.855 176.600 -0.004 0.000 0.947 13 K CA -0.546 55.740 56.287 -0.001 0.000 0.819 13 K CB 1.755 34.256 32.500 0.003 0.000 1.109 13 K HN 0.741 nan 8.250 nan 0.000 0.429 14 A N 3.685 126.501 122.820 -0.006 0.000 2.409 14 A HA 0.214 4.534 4.320 -0.000 0.000 0.267 14 A C 0.661 178.242 177.584 -0.005 0.000 1.127 14 A CA -0.457 51.575 52.037 -0.007 0.000 0.795 14 A CB 0.815 19.809 19.000 -0.009 0.000 1.061 14 A HN 0.619 nan 8.150 nan 0.000 0.502 15 V N 2.022 121.933 119.914 -0.004 0.000 3.471 15 V HA 0.119 4.239 4.120 -0.000 0.000 0.258 15 V C 0.597 176.690 176.094 -0.003 0.000 1.192 15 V CA 1.109 63.407 62.300 -0.002 0.000 1.116 15 V CB -0.449 31.373 31.823 -0.001 0.000 0.792 15 V HN 0.829 nan 8.190 nan 0.000 0.459 16 E N -0.866 119.332 120.200 -0.004 0.000 2.433 16 E HA 0.368 4.718 4.350 -0.000 0.000 0.273 16 E C -1.226 175.371 176.600 -0.005 0.000 0.950 16 E CA -0.730 55.668 56.400 -0.004 0.000 0.796 16 E CB 1.172 30.870 29.700 -0.003 0.000 1.330 16 E HN 0.050 nan 8.360 nan 0.000 0.455 17 D N -0.430 119.967 120.400 -0.005 0.000 2.368 17 D HA 0.296 4.936 4.640 -0.000 0.000 0.240 17 D C 0.864 177.159 176.300 -0.008 0.000 1.169 17 D CA 1.250 55.246 54.000 -0.006 0.000 0.906 17 D CB 0.857 41.654 40.800 -0.005 0.000 1.187 17 D HN 0.677 nan 8.370 nan 0.000 0.435 18 G N 0.408 109.202 108.800 -0.010 0.000 2.132 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.234 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.234 18 G C 0.295 175.185 174.900 -0.016 0.000 0.989 18 G CA -0.004 45.089 45.100 -0.012 0.000 0.676 18 G HN 0.445 nan 8.290 nan 0.000 0.522 19 V N 0.274 120.177 119.914 -0.018 0.000 2.715 19 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 19 V C 0.599 176.671 176.094 -0.037 0.000 1.054 19 V CA 0.081 62.366 62.300 -0.025 0.000 1.077 19 V CB 1.339 33.149 31.823 -0.022 0.000 0.972 19 V HN 0.437 nan 8.190 nan 0.000 0.484 20 N N 2.233 120.903 118.700 -0.049 0.000 2.284 20 N HA 0.591 5.330 4.740 -0.000 0.000 0.300 20 N C -1.224 174.228 175.510 -0.096 0.000 1.047 20 N CA -0.476 52.528 53.050 -0.077 0.000 0.821 20 N CB 2.232 40.669 38.487 -0.083 0.000 1.337 20 N HN 0.417 nan 8.380 nan 0.000 0.482 21 V N 3.505 123.355 119.914 -0.106 0.000 2.334 21 V HA 0.452 4.572 4.120 -0.000 0.000 0.281 21 V C -0.261 175.732 176.094 -0.167 0.000 1.016 21 V CA -0.531 61.700 62.300 -0.115 0.000 0.832 21 V CB 0.491 32.272 31.823 -0.070 0.000 0.999 21 V HN 0.573 nan 8.190 nan 0.000 0.439 22 I N 3.891 124.311 120.570 -0.250 0.000 2.404 22 I HA 0.597 4.767 4.170 -0.000 0.000 0.293 22 I C 0.842 176.733 176.117 -0.376 0.000 0.992 22 I CA -0.329 60.731 61.300 -0.401 0.000 1.149 22 I CB 1.874 39.453 38.000 -0.703 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.446 23 G N 6.666 115.228 108.800 -0.397 0.000 2.322 23 G HA2 0.598 4.558 3.960 -0.000 0.000 0.309 23 G HA3 0.598 4.558 3.960 -0.000 0.000 0.309 23 G C -0.852 173.783 174.900 -0.442 0.000 1.121 23 G CA -0.382 44.476 45.100 -0.403 0.000 0.886 23 G HN 0.263 nan 8.290 nan 0.000 0.447 24 L N 2.051 123.216 121.223 -0.097 0.000 2.307 24 L HA 0.381 4.721 4.340 -0.000 0.000 0.282 24 L C 1.292 178.320 176.870 0.264 0.000 1.051 24 L CA -0.522 54.387 54.840 0.115 0.000 0.804 24 L CB 1.499 43.645 42.059 0.145 0.000 1.197 24 L HN 0.658 nan 8.230 nan 0.000 0.431 25 T N 0.420 115.173 114.554 0.333 0.000 2.916 25 T HA 0.215 4.565 4.350 -0.000 0.000 0.303 25 T C 0.327 175.143 174.700 0.192 0.000 1.025 25 T CA -0.634 61.657 62.100 0.319 0.000 1.142 25 T CB 0.406 69.423 68.868 0.248 0.000 0.947 25 T HN 0.562 nan 8.240 nan 0.000 0.544 26 R N 1.687 122.277 120.500 0.150 0.000 2.438 26 R HA 0.533 4.873 4.340 -0.000 0.000 0.287 26 R C 0.749 177.081 176.300 0.054 0.000 1.077 26 R CA 0.835 56.984 56.100 0.082 0.000 1.034 26 R CB -0.188 30.134 30.300 0.037 0.000 0.993 26 R HN 1.172 nan 8.270 nan 0.000 0.459 27 G N 0.869 109.693 108.800 0.041 0.000 2.298 27 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.309 27 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.309 27 G C 0.456 175.376 174.900 0.034 0.000 1.279 27 G CA -0.112 45.006 45.100 0.029 0.000 1.042 27 G HN 0.586 nan 8.290 nan 0.000 0.480 28 T N -1.927 112.644 114.554 0.029 0.000 2.915 28 T HA 0.141 4.491 4.350 -0.000 0.000 0.269 28 T C 0.534 175.254 174.700 0.034 0.000 1.071 28 T CA 2.148 64.264 62.100 0.026 0.000 1.132 28 T CB -0.153 68.727 68.868 0.020 0.000 0.878 28 T HN 0.484 nan 8.240 nan 0.000 0.479 29 D N 1.134 121.560 120.400 0.044 0.000 2.272 29 D HA 0.495 5.134 4.640 -0.000 0.000 0.247 29 D C -0.772 175.570 176.300 0.071 0.000 0.990 29 D CA -0.286 53.744 54.000 0.049 0.000 0.931 29 D CB 1.770 42.600 40.800 0.049 0.000 1.195 29 D HN 0.095 nan 8.370 nan 0.000 0.477 30 T N 1.233 115.831 114.554 0.072 0.000 2.991 30 T HA 0.410 4.760 4.350 -0.000 0.000 0.347 30 T C -0.128 174.638 174.700 0.109 0.000 1.122 30 T CA -0.913 61.250 62.100 0.105 0.000 1.062 30 T CB 0.600 69.527 68.868 0.097 0.000 1.043 30 T HN 0.320 nan 8.240 nan 0.000 0.491 31 K N 1.065 121.557 120.400 0.154 0.000 2.444 31 K HA 0.713 5.032 4.320 -0.000 0.000 0.252 31 K C -1.233 175.569 176.600 0.336 0.000 0.993 31 K CA -1.097 55.277 56.287 0.145 0.000 0.847 31 K CB 1.342 33.886 32.500 0.074 0.000 1.340 31 K HN 0.046 nan 8.250 nan 0.000 0.446 32 F N 2.971 122.933 119.950 0.020 0.000 2.472 32 F HA 0.136 4.662 4.527 -0.002 0.000 0.364 32 F C 1.320 177.129 175.800 0.015 0.000 1.090 32 F CA -0.603 57.376 58.000 -0.034 0.000 1.188 32 F CB 0.048 39.019 39.000 -0.048 0.000 1.105 32 F HN 0.795 nan 8.300 nan 0.000 0.536 33 H N -0.409 118.804 119.070 0.238 0.000 2.592 33 H HA 0.229 4.787 4.556 0.003 0.000 0.265 33 H C -0.288 175.162 175.328 0.203 0.000 0.955 33 H CA 0.259 56.413 56.048 0.176 0.000 1.175 33 H CB 0.117 29.963 29.762 0.139 0.000 1.433 33 H HN 0.580 nan 8.280 nan 0.000 0.537 34 H N -0.446 118.539 119.070 -0.140 0.000 3.123 34 H HA 0.424 4.981 4.556 0.002 0.000 0.346 34 H C -1.680 173.571 175.328 -0.127 0.000 1.138 34 H CA -0.697 55.325 56.048 -0.044 0.000 1.273 34 H CB 1.819 31.618 29.762 0.061 0.000 1.926 34 H HN 0.152 nan 8.280 nan 0.000 0.524 35 S N 3.697 119.027 115.700 -0.618 0.000 2.669 35 S HA 0.286 4.755 4.470 -0.000 0.000 0.315 35 S C -0.887 173.365 174.600 -0.581 0.000 1.106 35 S CA -0.716 57.212 58.200 -0.453 0.000 1.107 35 S CB 0.612 63.680 63.200 -0.220 0.000 0.990 35 S HN 0.638 nan 8.310 nan 0.000 0.471 36 E N 3.437 123.431 120.200 -0.343 0.000 2.194 36 E HA 0.333 4.683 4.350 -0.000 0.000 0.284 36 E C -0.546 176.003 176.600 -0.085 0.000 1.035 36 E CA -0.409 55.919 56.400 -0.120 0.000 0.836 36 E CB 0.641 30.401 29.700 0.100 0.000 1.070 36 E HN 0.418 nan 8.360 nan 0.000 0.401 37 K N 4.226 124.588 120.400 -0.064 0.000 2.297 37 K HA 0.295 4.615 4.320 -0.000 0.000 0.286 37 K C -0.992 175.596 176.600 -0.021 0.000 1.053 37 K CA -0.120 56.141 56.287 -0.043 0.000 0.940 37 K CB 0.362 32.841 32.500 -0.035 0.000 1.019 37 K HN 0.587 nan 8.250 nan 0.000 0.475 38 L N 4.509 125.718 121.223 -0.022 0.000 2.319 38 L HA 0.335 4.674 4.340 -0.000 0.000 0.281 38 L C -0.572 176.291 176.870 -0.013 0.000 1.005 38 L CA -0.834 53.997 54.840 -0.014 0.000 0.828 38 L CB 1.594 43.643 42.059 -0.016 0.000 1.227 38 L HN 0.711 nan 8.230 nan 0.000 0.415 39 D N 3.073 123.468 120.400 -0.009 0.000 2.329 39 D HA 0.079 4.719 4.640 -0.000 0.000 0.246 39 D C 0.071 176.368 176.300 -0.006 0.000 1.111 39 D CA -0.338 53.657 54.000 -0.007 0.000 0.941 39 D CB 1.282 42.079 40.800 -0.005 0.000 1.169 39 D HN 0.286 nan 8.370 nan 0.000 0.441 40 K N 0.072 120.468 120.400 -0.006 0.000 2.511 40 K HA 0.032 4.351 4.320 -0.000 0.000 0.277 40 K C 0.959 177.557 176.600 -0.004 0.000 1.025 40 K CA 1.042 57.327 56.287 -0.004 0.000 1.112 40 K CB -0.143 32.355 32.500 -0.004 0.000 0.859 40 K HN 0.618 nan 8.250 nan 0.000 0.485 41 G N 2.765 111.563 108.800 -0.003 0.000 2.241 41 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 41 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 41 G C -0.081 174.817 174.900 -0.003 0.000 0.998 41 G CA 0.294 45.392 45.100 -0.003 0.000 0.621 41 G HN 0.683 nan 8.290 nan 0.000 0.519 42 E N -0.180 120.017 120.200 -0.004 0.000 2.373 42 E HA 0.521 4.871 4.350 -0.000 0.000 0.263 42 E C -0.128 176.469 176.600 -0.005 0.000 1.073 42 E CA -0.164 56.233 56.400 -0.005 0.000 0.894 42 E CB 1.698 31.395 29.700 -0.006 0.000 1.008 42 E HN 0.164 nan 8.360 nan 0.000 0.420 43 V N 3.510 123.421 119.914 -0.006 0.000 2.656 43 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 43 V C -0.421 175.668 176.094 -0.009 0.000 1.051 43 V CA -0.720 61.577 62.300 -0.005 0.000 0.893 43 V CB 1.769 33.591 31.823 -0.002 0.000 0.999 43 V HN 0.551 nan 8.190 nan 0.000 0.426 44 I N 4.524 125.089 120.570 -0.008 0.000 2.545 44 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 44 I C -1.495 174.617 176.117 -0.008 0.000 1.040 44 I CA -0.779 60.513 61.300 -0.013 0.000 1.068 44 I CB 1.875 39.867 38.000 -0.014 0.000 1.251 44 I HN 0.539 nan 8.210 nan 0.000 0.424 45 I N 7.765 128.321 120.570 -0.024 0.000 2.382 45 I HA 0.605 4.774 4.170 -0.000 0.000 0.285 45 I C -0.143 175.951 176.117 -0.038 0.000 1.007 45 I CA -0.038 61.254 61.300 -0.014 0.000 1.142 45 I CB 1.628 39.570 38.000 -0.097 0.000 1.289 45 I HN 0.525 nan 8.210 nan 0.000 0.453 46 A N 5.954 128.771 122.820 -0.005 0.000 2.343 46 A HA 0.750 5.070 4.320 -0.000 0.000 0.316 46 A C -0.535 177.001 177.584 -0.080 0.000 1.104 46 A CA -0.620 51.380 52.037 -0.061 0.000 0.768 46 A CB 1.058 20.002 19.000 -0.093 0.000 1.213 46 A HN 0.658 nan 8.150 nan 0.000 0.456 47 Q N 0.406 120.160 119.800 -0.077 0.000 2.212 47 Q HA 0.517 4.857 4.340 -0.000 0.000 0.238 47 Q C -1.223 174.648 176.000 -0.214 0.000 0.955 47 Q CA -0.313 55.451 55.803 -0.066 0.000 0.906 47 Q CB 1.098 29.852 28.738 0.027 0.000 1.215 47 Q HN 0.663 nan 8.270 nan 0.000 0.478 48 F N 0.565 120.559 119.950 0.073 0.000 2.389 48 F HA 0.307 4.833 4.527 -0.002 0.000 0.337 48 F C 0.929 176.761 175.800 0.054 0.000 1.112 48 F CA 0.003 58.037 58.000 0.056 0.000 1.192 48 F CB 1.248 40.270 39.000 0.036 0.000 1.185 48 F HN 0.503 nan 8.300 nan 0.000 0.552 49 T N -1.587 113.100 114.554 0.223 0.000 2.681 49 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 49 T C 0.545 175.292 174.700 0.079 0.000 1.157 49 T CA -0.787 61.392 62.100 0.130 0.000 1.025 49 T CB 1.222 70.160 68.868 0.117 0.000 1.441 49 T HN 0.349 nan 8.240 nan 0.000 0.504 50 E N 0.179 120.381 120.200 0.003 0.000 2.130 50 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 50 E C 1.446 177.853 176.600 -0.322 0.000 0.998 50 E CA 1.930 58.228 56.400 -0.171 0.000 0.806 50 E CB -0.482 29.054 29.700 -0.274 0.000 0.738 50 E HN 0.780 nan 8.360 nan 0.000 0.459 51 H N -1.577 117.494 119.070 0.002 0.000 2.654 51 H HA 0.270 4.823 4.556 -0.005 0.000 0.264 51 H C -0.228 175.133 175.328 0.055 0.000 0.954 51 H CA 0.716 56.735 56.048 -0.048 0.000 1.199 51 H CB 0.843 30.477 29.762 -0.212 0.000 1.446 51 H HN -0.116 nan 8.280 nan 0.000 0.516 52 T N 0.065 114.761 114.554 0.237 0.000 2.809 52 T HA 0.209 4.558 4.350 -0.000 0.000 0.296 52 T C 0.551 175.446 174.700 0.325 0.000 1.015 52 T CA -0.431 61.868 62.100 0.331 0.000 0.954 52 T CB 1.304 70.363 68.868 0.318 0.000 0.950 52 T HN 0.298 nan 8.240 nan 0.000 0.450 53 S N 1.066 116.940 115.700 0.289 0.000 2.559 53 S HA 0.652 5.122 4.470 -0.000 0.000 0.226 53 S C 0.440 175.197 174.600 0.261 0.000 1.000 53 S CA -0.323 58.026 58.200 0.247 0.000 0.948 53 S CB 0.429 63.688 63.200 0.098 0.000 0.870 53 S HN 0.870 nan 8.310 nan 0.000 0.497 54 A N 0.787 123.812 122.820 0.343 0.000 2.589 54 A HA 0.771 5.090 4.320 -0.000 0.000 0.296 54 A C -1.451 176.255 177.584 0.204 0.000 1.062 54 A CA -0.726 51.504 52.037 0.321 0.000 0.686 54 A CB 1.020 20.119 19.000 0.165 0.000 1.282 54 A HN 0.388 nan 8.150 nan 0.000 0.404 55 I N 1.310 121.975 120.570 0.158 0.000 2.466 55 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 55 I C -0.170 175.915 176.117 -0.053 0.000 1.026 55 I CA -0.431 60.851 61.300 -0.030 0.000 1.078 55 I CB 2.204 40.125 38.000 -0.132 0.000 1.249 55 I HN 0.671 nan 8.210 nan 0.000 0.429 56 K N 5.283 125.594 120.400 -0.149 0.000 2.182 56 K HA 0.743 5.063 4.320 -0.000 0.000 0.262 56 K C -1.420 175.096 176.600 -0.139 0.000 0.957 56 K CA -0.572 55.630 56.287 -0.143 0.000 0.842 56 K CB 1.929 34.296 32.500 -0.221 0.000 1.099 56 K HN 0.365 nan 8.250 nan 0.000 0.438 57 V N 4.391 124.256 119.914 -0.082 0.000 2.495 57 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 57 V C -0.509 175.557 176.094 -0.047 0.000 1.031 57 V CA -0.857 61.403 62.300 -0.067 0.000 0.871 57 V CB 1.550 33.346 31.823 -0.045 0.000 0.988 57 V HN 0.755 nan 8.190 nan 0.000 0.432 58 R N 2.837 123.309 120.500 -0.046 0.000 2.574 58 R HA 0.718 5.057 4.340 -0.000 0.000 0.288 58 R C -0.144 176.144 176.300 -0.020 0.000 1.004 58 R CA 0.459 56.544 56.100 -0.024 0.000 0.895 58 R CB 2.006 32.293 30.300 -0.021 0.000 1.191 58 R HN 1.208 nan 8.270 nan 0.000 0.444 59 G N 2.383 111.176 108.800 -0.011 0.000 2.462 59 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.685 59 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.685 59 G C -1.517 173.378 174.900 -0.008 0.000 1.295 59 G CA -0.803 44.291 45.100 -0.009 0.000 0.941 59 G HN 0.582 nan 8.290 nan 0.000 0.554 60 E N 0.076 120.272 120.200 -0.006 0.000 2.180 60 E HA 0.666 5.016 4.350 -0.000 0.000 0.283 60 E C 0.323 176.920 176.600 -0.005 0.000 1.061 60 E CA 0.917 57.314 56.400 -0.004 0.000 0.861 60 E CB 0.639 30.337 29.700 -0.002 0.000 1.056 60 E HN 1.747 nan 8.360 nan 0.000 0.407 61 A N 3.765 126.582 122.820 -0.005 0.000 2.608 61 A HA 0.544 4.863 4.320 -0.000 0.000 0.292 61 A C -2.014 175.568 177.584 -0.003 0.000 1.066 61 A CA -0.853 51.180 52.037 -0.006 0.000 0.676 61 A CB 0.950 19.943 19.000 -0.011 0.000 1.277 61 A HN 0.532 nan 8.150 nan 0.000 0.413 62 L N 1.586 122.808 121.223 -0.002 0.000 2.282 62 L HA 0.816 5.156 4.340 -0.000 0.000 0.288 62 L C -1.065 175.805 176.870 0.000 0.000 1.033 62 L CA -0.204 54.637 54.840 0.001 0.000 0.807 62 L CB 0.622 42.684 42.059 0.003 0.000 1.209 62 L HN 0.537 nan 8.230 nan 0.000 0.423 63 I N 4.581 125.151 120.570 -0.001 0.000 2.474 63 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 63 I C -0.578 175.536 176.117 -0.006 0.000 1.005 63 I CA -0.542 60.755 61.300 -0.005 0.000 1.113 63 I CB 1.866 39.861 38.000 -0.008 0.000 1.289 63 I HN 0.583 nan 8.210 nan 0.000 0.436 64 Q N 4.358 124.150 119.800 -0.013 0.000 2.330 64 Q HA 0.582 4.922 4.340 -0.000 0.000 0.269 64 Q C -0.608 175.342 176.000 -0.083 0.000 1.022 64 Q CA -0.742 55.044 55.803 -0.028 0.000 0.796 64 Q CB 2.801 31.534 28.738 -0.008 0.000 1.271 64 Q HN 0.791 nan 8.270 nan 0.000 0.450 65 T N -2.397 112.086 114.554 -0.118 0.000 2.831 65 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 65 T C 0.821 175.379 174.700 -0.237 0.000 1.070 65 T CA -0.131 61.827 62.100 -0.236 0.000 1.010 65 T CB 1.084 69.793 68.868 -0.265 0.000 1.264 65 T HN 0.473 nan 8.240 nan 0.000 0.532 66 A N -0.222 122.380 122.820 -0.363 0.000 2.084 66 A HA -0.003 4.316 4.320 -0.000 0.000 0.221 66 A C 1.321 178.887 177.584 -0.030 0.000 1.161 66 A CA 1.374 53.256 52.037 -0.258 0.000 0.653 66 A CB -1.152 17.632 19.000 -0.360 0.000 0.802 66 A HN 0.805 nan 8.150 nan 0.000 0.457 67 Y N -0.843 119.428 120.300 -0.049 0.000 2.524 67 Y HA 0.449 4.999 4.550 0.000 0.000 0.266 67 Y C 1.445 177.330 175.900 -0.024 0.000 1.180 67 Y CA -0.403 57.679 58.100 -0.031 0.000 1.244 67 Y CB -0.736 37.711 38.460 -0.022 0.000 1.125 67 Y HN 0.489 nan 8.280 nan 0.000 0.524 68 G N 0.170 109.024 108.800 0.090 0.000 2.352 68 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.324 68 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.324 68 G C -1.043 173.873 174.900 0.027 0.000 1.249 68 G CA -1.108 44.023 45.100 0.052 0.000 1.053 68 G HN 0.081 nan 8.290 nan 0.000 0.492 69 E N -0.727 119.488 120.200 0.025 0.000 2.242 69 E HA 0.689 5.039 4.350 -0.000 0.000 0.275 69 E C -0.220 176.392 176.600 0.021 0.000 1.002 69 E CA -0.600 55.809 56.400 0.016 0.000 0.841 69 E CB 1.683 31.390 29.700 0.013 0.000 1.109 69 E HN 0.554 nan 8.360 nan 0.000 0.394 70 M N 2.194 121.803 119.600 0.015 0.000 2.433 70 M HA 0.310 4.790 4.480 -0.000 0.000 0.290 70 M C -1.882 174.424 176.300 0.010 0.000 1.173 70 M CA -0.517 54.793 55.300 0.017 0.000 0.905 70 M CB 1.956 34.569 32.600 0.021 0.000 1.692 70 M HN 0.222 nan 8.290 nan 0.000 0.462 71 K N 1.911 122.317 120.400 0.009 0.000 2.323 71 K HA 0.733 5.052 4.320 -0.000 0.000 0.259 71 K C -1.066 175.537 176.600 0.005 0.000 0.947 71 K CA -0.454 55.837 56.287 0.006 0.000 0.819 71 K CB 1.151 33.654 32.500 0.006 0.000 1.109 71 K HN 0.812 nan 8.250 nan 0.000 0.429 72 S N 2.656 118.357 115.700 0.002 0.000 2.610 72 S HA 0.366 4.836 4.470 -0.000 0.000 0.273 72 S C -0.484 174.116 174.600 0.001 0.000 1.274 72 S CA -0.770 57.431 58.200 0.001 0.000 1.023 72 S CB 1.365 64.562 63.200 -0.004 0.000 0.962 72 S HN 0.635 nan 8.310 nan 0.000 0.523 73 E N 0.386 120.587 120.200 0.002 0.000 2.222 73 E HA 0.343 4.693 4.350 -0.000 0.000 0.267 73 E C -0.996 175.605 176.600 0.002 0.000 0.884 73 E CA -0.941 55.460 56.400 0.002 0.000 0.764 73 E CB 1.725 31.427 29.700 0.004 0.000 1.169 73 E HN 0.655 nan 8.360 nan 0.000 0.413 74 K N 2.214 122.615 120.400 0.001 0.000 2.550 74 K HA -0.064 4.256 4.320 -0.000 0.000 0.280 74 K C -0.214 176.388 176.600 0.003 0.000 0.987 74 K CA 0.648 56.936 56.287 0.001 0.000 1.048 74 K CB 0.515 33.016 32.500 0.001 0.000 0.879 74 K HN 0.296 nan 8.250 nan 0.000 0.491 75 K N 0.000 120.402 120.400 0.004 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.290 56.287 0.005 0.000 0.000 75 K CB 0.000 32.504 32.500 0.007 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000