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_R 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 0.000 176.383 176.300 0.139 0.000 2.045 8 D CA 0.000 54.023 54.000 0.039 0.000 0.868 8 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 9 F N -0.041 119.920 119.950 0.018 0.000 2.664 9 F HA 0.831 5.358 4.527 0.000 0.000 0.317 9 F C -1.183 174.560 175.800 -0.095 0.000 1.108 9 F CA -1.096 56.858 58.000 -0.077 0.000 0.957 9 F CB 0.871 39.827 39.000 -0.073 0.000 1.365 9 F HN 0.158 nan 8.300 nan 0.000 0.475 10 V N -0.297 119.759 119.914 0.237 0.000 2.789 10 V HA 0.861 4.981 4.120 0.000 0.000 0.311 10 V C -1.479 174.708 176.094 0.155 0.000 1.073 10 V CA -0.989 61.381 62.300 0.117 0.000 0.921 10 V CB 1.235 33.038 31.823 -0.035 0.000 1.009 10 V HN 0.880 nan 8.190 nan 0.000 0.426 11 V N 5.778 125.770 119.914 0.130 0.000 2.394 11 V HA 0.576 4.696 4.120 0.000 0.000 0.282 11 V C -0.107 176.000 176.094 0.022 0.000 1.031 11 V CA -0.232 62.110 62.300 0.069 0.000 0.881 11 V CB 1.231 33.110 31.823 0.092 0.000 0.982 11 V HN 0.814 nan 8.190 nan 0.000 0.451 12 I N 4.926 125.493 120.570 -0.004 0.000 2.466 12 I HA 0.497 4.667 4.170 0.000 0.000 0.289 12 I C -0.285 175.823 176.117 -0.016 0.000 1.026 12 I CA -0.544 60.749 61.300 -0.012 0.000 1.078 12 I CB 1.894 39.879 38.000 -0.025 0.000 1.249 12 I HN 0.484 nan 8.210 nan 0.000 0.429 13 K N 5.461 125.854 120.400 -0.011 0.000 2.358 13 K HA 0.718 5.038 4.320 0.000 0.000 0.260 13 K C -0.585 176.007 176.600 -0.013 0.000 0.956 13 K CA -0.561 55.719 56.287 -0.012 0.000 0.834 13 K CB 1.715 34.211 32.500 -0.007 0.000 1.102 13 K HN 0.743 nan 8.250 nan 0.000 0.431 14 A N 3.902 126.712 122.820 -0.016 0.000 2.451 14 A HA 0.154 4.474 4.320 0.000 0.000 0.266 14 A C 0.831 178.408 177.584 -0.012 0.000 1.119 14 A CA -0.378 51.650 52.037 -0.016 0.000 0.786 14 A CB 0.594 19.583 19.000 -0.019 0.000 1.061 14 A HN 0.637 nan 8.150 nan 0.000 0.503 15 V N 2.134 122.042 119.914 -0.010 0.000 2.878 15 V HA 0.077 4.197 4.120 0.000 0.000 0.250 15 V C 0.834 176.924 176.094 -0.007 0.000 1.075 15 V CA 1.358 63.654 62.300 -0.007 0.000 1.096 15 V CB -0.476 31.344 31.823 -0.005 0.000 0.724 15 V HN 0.824 nan 8.190 nan 0.000 0.467 16 E N -0.996 119.198 120.200 -0.009 0.000 2.446 16 E HA 0.345 4.695 4.350 0.000 0.000 0.276 16 E C -1.255 175.338 176.600 -0.012 0.000 0.969 16 E CA -0.714 55.680 56.400 -0.009 0.000 0.800 16 E CB 1.256 30.951 29.700 -0.008 0.000 1.341 16 E HN 0.084 nan 8.360 nan 0.000 0.460 17 D N -0.459 119.935 120.400 -0.011 0.000 2.363 17 D HA 0.275 4.915 4.640 0.000 0.000 0.240 17 D C 0.840 177.131 176.300 -0.015 0.000 1.236 17 D CA 1.097 55.089 54.000 -0.013 0.000 0.927 17 D CB 0.522 41.315 40.800 -0.011 0.000 1.150 17 D HN 0.672 nan 8.370 nan 0.000 0.458 18 G N -0.432 108.357 108.800 -0.019 0.000 2.176 18 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 18 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 18 G C 0.131 175.014 174.900 -0.028 0.000 1.024 18 G CA 0.047 45.134 45.100 -0.022 0.000 0.755 18 G HN 0.387 nan 8.290 nan 0.000 0.507 19 V N 0.076 119.972 119.914 -0.031 0.000 2.546 19 V HA 0.486 4.606 4.120 0.000 0.000 0.284 19 V C 0.482 176.543 176.094 -0.056 0.000 1.050 19 V CA -0.344 61.933 62.300 -0.039 0.000 0.981 19 V CB 1.546 33.349 31.823 -0.034 0.000 0.990 19 V HN 0.431 nan 8.190 nan 0.000 0.474 20 N N 2.272 120.928 118.700 -0.073 0.000 2.284 20 N HA 0.620 5.360 4.740 0.000 0.000 0.300 20 N C -1.251 174.185 175.510 -0.124 0.000 1.047 20 N CA -0.454 52.531 53.050 -0.107 0.000 0.821 20 N CB 2.301 40.710 38.487 -0.130 0.000 1.337 20 N HN 0.410 nan 8.380 nan 0.000 0.482 21 V N 3.321 123.155 119.914 -0.132 0.000 2.357 21 V HA 0.484 4.604 4.120 0.000 0.000 0.284 21 V C -0.371 175.612 176.094 -0.186 0.000 1.018 21 V CA -0.537 61.683 62.300 -0.132 0.000 0.841 21 V CB 0.581 32.353 31.823 -0.085 0.000 0.991 21 V HN 0.561 nan 8.190 nan 0.000 0.437 22 I N 3.925 124.342 120.570 -0.255 0.000 2.406 22 I HA 0.654 4.824 4.170 0.000 0.000 0.290 22 I C 0.765 176.698 176.117 -0.306 0.000 0.999 22 I CA -0.315 60.754 61.300 -0.385 0.000 1.124 22 I CB 1.969 39.538 38.000 -0.718 0.000 1.289 22 I HN 0.669 nan 8.210 nan 0.000 0.441 23 G N 6.223 114.828 108.800 -0.326 0.000 2.356 23 G HA2 0.662 4.622 3.960 0.000 0.000 0.322 23 G HA3 0.662 4.622 3.960 0.000 0.000 0.322 23 G C -0.997 173.756 174.900 -0.244 0.000 1.125 23 G CA -0.394 44.555 45.100 -0.253 0.000 0.885 23 G HN 0.261 nan 8.290 nan 0.000 0.467 24 L N 1.447 122.704 121.223 0.057 0.000 2.322 24 L HA 0.438 4.778 4.340 0.000 0.000 0.279 24 L C 1.207 178.268 176.870 0.318 0.000 1.036 24 L CA -0.575 54.391 54.840 0.209 0.000 0.807 24 L CB 1.776 43.966 42.059 0.219 0.000 1.226 24 L HN 0.683 nan 8.230 nan 0.000 0.433 25 T N 0.117 114.877 114.554 0.343 0.000 2.916 25 T HA 0.269 4.619 4.350 0.000 0.000 0.303 25 T C 0.288 175.102 174.700 0.190 0.000 1.025 25 T CA -0.653 61.631 62.100 0.306 0.000 1.142 25 T CB 0.463 69.470 68.868 0.232 0.000 0.947 25 T HN 0.569 nan 8.240 nan 0.000 0.544 26 R N 1.648 122.239 120.500 0.151 0.000 2.490 26 R HA 0.536 4.877 4.340 0.000 0.000 0.280 26 R C 0.676 177.010 176.300 0.057 0.000 1.077 26 R CA 0.787 56.938 56.100 0.086 0.000 1.065 26 R CB -0.224 30.103 30.300 0.045 0.000 1.003 26 R HN 1.186 nan 8.270 nan 0.000 0.470 27 G N 0.902 109.727 108.800 0.042 0.000 2.316 27 G HA2 -0.234 3.726 3.960 0.000 0.000 0.349 27 G HA3 -0.234 3.726 3.960 0.000 0.000 0.349 27 G C 0.463 175.383 174.900 0.032 0.000 1.274 27 G CA -0.122 44.996 45.100 0.030 0.000 1.018 27 G HN 0.607 nan 8.290 nan 0.000 0.486 28 T N -1.966 112.604 114.554 0.026 0.000 2.788 28 T HA 0.077 4.427 4.350 0.000 0.000 0.268 28 T C 0.602 175.319 174.700 0.029 0.000 1.044 28 T CA 2.171 64.284 62.100 0.023 0.000 1.139 28 T CB -0.250 68.629 68.868 0.017 0.000 0.867 28 T HN 0.504 nan 8.240 nan 0.000 0.454 29 D N 1.508 121.930 120.400 0.036 0.000 2.225 29 D HA 0.462 5.102 4.640 0.000 0.000 0.249 29 D C -0.703 175.632 176.300 0.058 0.000 1.052 29 D CA -0.114 53.910 54.000 0.040 0.000 0.909 29 D CB 1.558 42.381 40.800 0.038 0.000 1.186 29 D HN 0.164 nan 8.370 nan 0.000 0.431 30 T N 1.962 116.549 114.554 0.054 0.000 2.864 30 T HA 0.444 4.794 4.350 0.000 0.000 0.310 30 T C -0.038 174.703 174.700 0.068 0.000 1.040 30 T CA -0.896 61.251 62.100 0.078 0.000 0.977 30 T CB 0.777 69.688 68.868 0.072 0.000 0.976 30 T HN 0.371 nan 8.240 nan 0.000 0.459 31 K N 1.214 121.681 120.400 0.111 0.000 2.522 31 K HA 0.631 4.951 4.320 0.000 0.000 0.275 31 K C -1.444 175.296 176.600 0.233 0.000 1.006 31 K CA -1.035 55.298 56.287 0.076 0.000 0.890 31 K CB 1.147 33.665 32.500 0.030 0.000 1.475 31 K HN 0.095 nan 8.250 nan 0.000 0.441 32 F N 2.859 122.829 119.950 0.032 0.000 2.472 32 F HA 0.170 4.697 4.527 -0.000 0.000 0.364 32 F C 1.370 177.187 175.800 0.029 0.000 1.090 32 F CA -0.435 57.555 58.000 -0.016 0.000 1.188 32 F CB 0.046 39.022 39.000 -0.041 0.000 1.105 32 F HN 0.787 nan 8.300 nan 0.000 0.536 33 H N -0.631 118.582 119.070 0.238 0.000 2.654 33 H HA 0.252 4.808 4.556 0.000 0.000 0.264 33 H C -0.248 175.202 175.328 0.203 0.000 0.954 33 H CA 0.293 56.446 56.048 0.175 0.000 1.199 33 H CB 0.176 30.020 29.762 0.137 0.000 1.446 33 H HN 0.579 nan 8.280 nan 0.000 0.516 34 H N -0.416 118.518 119.070 -0.226 0.000 3.112 34 H HA 0.458 5.014 4.556 0.000 0.000 0.347 34 H C -1.679 173.536 175.328 -0.189 0.000 1.188 34 H CA -0.699 55.282 56.048 -0.111 0.000 1.240 34 H CB 1.953 31.699 29.762 -0.027 0.000 1.920 34 H HN 0.162 nan 8.280 nan 0.000 0.535 35 S N 3.427 118.720 115.700 -0.679 0.000 2.707 35 S HA 0.324 4.794 4.470 0.000 0.000 0.312 35 S C -1.071 173.154 174.600 -0.626 0.000 1.116 35 S CA -0.704 57.184 58.200 -0.519 0.000 1.078 35 S CB 0.819 63.831 63.200 -0.313 0.000 0.997 35 S HN 0.611 nan 8.310 nan 0.000 0.477 36 E N 3.954 123.929 120.200 -0.375 0.000 2.130 36 E HA 0.295 4.645 4.350 0.000 0.000 0.284 36 E C -0.619 175.912 176.600 -0.115 0.000 1.018 36 E CA -0.274 56.029 56.400 -0.162 0.000 0.817 36 E CB 0.575 30.298 29.700 0.039 0.000 1.078 36 E HN 0.529 nan 8.360 nan 0.000 0.396 37 K N 3.883 124.227 120.400 -0.092 0.000 2.368 37 K HA 0.241 4.561 4.320 0.000 0.000 0.282 37 K C -0.347 176.229 176.600 -0.040 0.000 1.035 37 K CA -0.168 56.080 56.287 -0.064 0.000 0.973 37 K CB 0.707 33.175 32.500 -0.053 0.000 0.957 37 K HN 0.493 nan 8.250 nan 0.000 0.474 38 L N 3.892 125.091 121.223 -0.039 0.000 2.342 38 L HA 0.241 4.582 4.340 0.000 0.000 0.276 38 L C -0.538 176.317 176.870 -0.025 0.000 0.997 38 L CA -0.732 54.090 54.840 -0.030 0.000 0.838 38 L CB 1.454 43.493 42.059 -0.033 0.000 1.224 38 L HN 0.628 nan 8.230 nan 0.000 0.416 39 D N 3.231 123.618 120.400 -0.020 0.000 2.354 39 D HA 0.097 4.738 4.640 0.000 0.000 0.247 39 D C 0.083 176.373 176.300 -0.015 0.000 1.138 39 D CA -0.302 53.688 54.000 -0.017 0.000 0.958 39 D CB 1.324 42.115 40.800 -0.014 0.000 1.144 39 D HN 0.278 nan 8.370 nan 0.000 0.458 40 K N -0.045 120.347 120.400 -0.013 0.000 2.530 40 K HA 0.051 4.371 4.320 0.000 0.000 0.280 40 K C 1.019 177.612 176.600 -0.011 0.000 1.004 40 K CA 1.028 57.308 56.287 -0.012 0.000 1.071 40 K CB -0.011 32.483 32.500 -0.010 0.000 0.876 40 K HN 0.619 nan 8.250 nan 0.000 0.487 41 G N 2.670 111.463 108.800 -0.011 0.000 2.234 41 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 41 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 41 G C -0.146 174.747 174.900 -0.013 0.000 0.987 41 G CA 0.497 45.590 45.100 -0.011 0.000 0.625 41 G HN 0.696 nan 8.290 nan 0.000 0.532 42 E N -0.336 119.855 120.200 -0.015 0.000 2.349 42 E HA 0.549 4.899 4.350 0.000 0.000 0.262 42 E C -0.255 176.333 176.600 -0.020 0.000 1.088 42 E CA -0.348 56.042 56.400 -0.018 0.000 0.899 42 E CB 1.989 31.679 29.700 -0.018 0.000 1.044 42 E HN 0.151 nan 8.360 nan 0.000 0.420 43 V N 2.994 122.893 119.914 -0.024 0.000 2.709 43 V HA 0.453 4.573 4.120 0.000 0.000 0.308 43 V C -0.512 175.560 176.094 -0.037 0.000 1.062 43 V CA -0.744 61.540 62.300 -0.028 0.000 0.901 43 V CB 1.852 33.659 31.823 -0.028 0.000 1.003 43 V HN 0.557 nan 8.190 nan 0.000 0.425 44 I N 4.613 125.158 120.570 -0.041 0.000 2.545 44 I HA 0.625 4.795 4.170 0.000 0.000 0.292 44 I C -1.476 174.601 176.117 -0.067 0.000 1.040 44 I CA -0.772 60.497 61.300 -0.053 0.000 1.068 44 I CB 1.825 39.800 38.000 -0.042 0.000 1.251 44 I HN 0.549 nan 8.210 nan 0.000 0.424 45 I N 7.883 128.390 120.570 -0.106 0.000 2.354 45 I HA 0.620 4.790 4.170 0.000 0.000 0.286 45 I C -0.063 175.964 176.117 -0.150 0.000 1.007 45 I CA -0.049 61.154 61.300 -0.161 0.000 1.167 45 I CB 1.543 39.349 38.000 -0.323 0.000 1.320 45 I HN 0.527 nan 8.210 nan 0.000 0.458 46 A N 5.972 128.738 122.820 -0.089 0.000 2.355 46 A HA 0.774 5.094 4.320 0.000 0.000 0.317 46 A C -0.558 176.982 177.584 -0.073 0.000 1.094 46 A CA -0.624 51.359 52.037 -0.090 0.000 0.764 46 A CB 1.083 20.018 19.000 -0.108 0.000 1.230 46 A HN 0.661 nan 8.150 nan 0.000 0.448 47 Q N 0.463 120.231 119.800 -0.054 0.000 2.205 47 Q HA 0.530 4.870 4.340 0.000 0.000 0.249 47 Q C -1.266 174.658 176.000 -0.127 0.000 0.948 47 Q CA -0.435 55.364 55.803 -0.007 0.000 0.895 47 Q CB 1.383 30.169 28.738 0.081 0.000 1.249 47 Q HN 0.663 nan 8.270 nan 0.000 0.458 48 F N 0.752 120.751 119.950 0.081 0.000 2.389 48 F HA 0.273 4.800 4.527 0.000 0.000 0.337 48 F C 1.014 176.848 175.800 0.056 0.000 1.112 48 F CA 0.137 58.175 58.000 0.063 0.000 1.192 48 F CB 1.132 40.156 39.000 0.040 0.000 1.185 48 F HN 0.516 nan 8.300 nan 0.000 0.552 49 T N -1.559 113.142 114.554 0.246 0.000 2.681 49 T HA 0.334 4.684 4.350 0.000 0.000 0.296 49 T C 0.541 175.281 174.700 0.067 0.000 1.157 49 T CA -0.747 61.433 62.100 0.133 0.000 1.025 49 T CB 1.241 70.182 68.868 0.121 0.000 1.441 49 T HN 0.312 nan 8.240 nan 0.000 0.504 50 E N 0.491 120.673 120.200 -0.031 0.000 2.118 50 E HA -0.090 4.260 4.350 0.000 0.000 0.195 50 E C 1.508 177.899 176.600 -0.349 0.000 0.992 50 E CA 1.935 58.205 56.400 -0.215 0.000 0.804 50 E CB -0.906 28.551 29.700 -0.405 0.000 0.741 50 E HN 0.850 nan 8.360 nan 0.000 0.458 51 H N -0.981 118.091 119.070 0.004 0.000 2.582 51 H HA 0.290 4.847 4.556 0.000 0.000 0.269 51 H C -0.167 175.186 175.328 0.043 0.000 0.962 51 H CA 0.996 57.013 56.048 -0.052 0.000 1.230 51 H CB 0.733 30.373 29.762 -0.203 0.000 1.445 51 H HN -0.086 nan 8.280 nan 0.000 0.528 52 T N 0.068 114.755 114.554 0.221 0.000 2.833 52 T HA 0.203 4.553 4.350 0.000 0.000 0.297 52 T C 0.430 175.343 174.700 0.355 0.000 1.015 52 T CA -0.454 61.846 62.100 0.332 0.000 0.963 52 T CB 1.262 70.329 68.868 0.332 0.000 0.955 52 T HN 0.293 nan 8.240 nan 0.000 0.449 53 S N 1.023 116.913 115.700 0.317 0.000 2.603 53 S HA 0.657 5.127 4.470 0.000 0.000 0.232 53 S C 0.453 175.221 174.600 0.279 0.000 1.016 53 S CA -0.405 57.950 58.200 0.259 0.000 0.976 53 S CB 0.514 63.768 63.200 0.089 0.000 0.921 53 S HN 0.842 nan 8.310 nan 0.000 0.516 54 A N 0.910 123.962 122.820 0.388 0.000 2.547 54 A HA 0.782 5.102 4.320 0.000 0.000 0.297 54 A C -1.403 176.341 177.584 0.267 0.000 1.056 54 A CA -0.724 51.539 52.037 0.375 0.000 0.688 54 A CB 1.046 20.168 19.000 0.202 0.000 1.282 54 A HN 0.375 nan 8.150 nan 0.000 0.400 55 I N 1.230 121.929 120.570 0.215 0.000 2.498 55 I HA 0.453 4.624 4.170 0.000 0.000 0.290 55 I C -0.220 175.900 176.117 0.006 0.000 1.032 55 I CA -0.488 60.826 61.300 0.024 0.000 1.073 55 I CB 2.307 40.244 38.000 -0.106 0.000 1.251 55 I HN 0.682 nan 8.210 nan 0.000 0.426 56 K N 5.428 125.784 120.400 -0.074 0.000 2.244 56 K HA 0.723 5.043 4.320 0.000 0.000 0.260 56 K C -1.567 174.962 176.600 -0.117 0.000 0.951 56 K CA -0.550 55.686 56.287 -0.085 0.000 0.826 56 K CB 1.951 34.371 32.500 -0.133 0.000 1.108 56 K HN 0.391 nan 8.250 nan 0.000 0.433 57 V N 4.672 124.543 119.914 -0.071 0.000 2.409 57 V HA 0.470 4.590 4.120 0.000 0.000 0.291 57 V C -0.489 175.574 176.094 -0.052 0.000 1.020 57 V CA -0.824 61.436 62.300 -0.067 0.000 0.848 57 V CB 1.419 33.218 31.823 -0.041 0.000 0.990 57 V HN 0.746 nan 8.190 nan 0.000 0.430 58 R N 3.055 123.518 120.500 -0.061 0.000 2.513 58 R HA 0.736 5.076 4.340 0.000 0.000 0.301 58 R C -0.014 176.266 176.300 -0.034 0.000 0.968 58 R CA 0.472 56.547 56.100 -0.041 0.000 0.872 58 R CB 1.817 32.088 30.300 -0.048 0.000 1.177 58 R HN 1.152 nan 8.270 nan 0.000 0.444 59 G N 2.323 111.111 108.800 -0.020 0.000 2.423 59 G HA2 -0.165 3.795 3.960 0.000 0.000 0.684 59 G HA3 -0.165 3.795 3.960 0.000 0.000 0.684 59 G C -1.510 173.382 174.900 -0.013 0.000 1.309 59 G CA -0.908 44.182 45.100 -0.018 0.000 0.950 59 G HN 0.563 nan 8.290 nan 0.000 0.587 60 E N 0.113 120.306 120.200 -0.011 0.000 2.129 60 E HA 0.654 5.004 4.350 0.000 0.000 0.283 60 E C 0.371 176.966 176.600 -0.009 0.000 1.080 60 E CA 1.006 57.401 56.400 -0.008 0.000 0.867 60 E CB 0.559 30.255 29.700 -0.006 0.000 1.056 60 E HN 1.623 nan 8.360 nan 0.000 0.404 61 A N 3.671 126.487 122.820 -0.007 0.000 2.610 61 A HA 0.593 4.913 4.320 0.000 0.000 0.291 61 A C -1.918 175.664 177.584 -0.003 0.000 1.086 61 A CA -0.837 51.195 52.037 -0.008 0.000 0.677 61 A CB 0.991 19.982 19.000 -0.014 0.000 1.278 61 A HN 0.514 nan 8.150 nan 0.000 0.414 62 L N 1.048 122.270 121.223 -0.001 0.000 2.295 62 L HA 0.804 5.144 4.340 0.000 0.000 0.285 62 L C -1.066 175.808 176.870 0.005 0.000 1.035 62 L CA -0.228 54.614 54.840 0.004 0.000 0.806 62 L CB 0.816 42.878 42.059 0.005 0.000 1.214 62 L HN 0.528 nan 8.230 nan 0.000 0.426 63 I N 4.494 125.070 120.570 0.010 0.000 2.436 63 I HA 0.411 4.581 4.170 0.000 0.000 0.289 63 I C -0.642 175.487 176.117 0.019 0.000 1.010 63 I CA -0.458 60.849 61.300 0.013 0.000 1.098 63 I CB 1.792 39.799 38.000 0.012 0.000 1.266 63 I HN 0.579 nan 8.210 nan 0.000 0.434 64 Q N 4.604 124.418 119.800 0.023 0.000 2.333 64 Q HA 0.651 4.991 4.340 0.000 0.000 0.267 64 Q C -0.428 175.575 176.000 0.006 0.000 1.012 64 Q CA -0.736 55.080 55.803 0.023 0.000 0.824 64 Q CB 2.719 31.479 28.738 0.037 0.000 1.290 64 Q HN 0.782 nan 8.270 nan 0.000 0.449 65 T N -2.511 112.023 114.554 -0.033 0.000 2.716 65 T HA 0.606 4.956 4.350 0.000 0.000 0.286 65 T C 0.760 175.358 174.700 -0.169 0.000 1.052 65 T CA -0.164 61.856 62.100 -0.133 0.000 1.024 65 T CB 0.867 69.615 68.868 -0.199 0.000 1.349 65 T HN 0.461 nan 8.240 nan 0.000 0.525 66 A N -0.263 122.359 122.820 -0.330 0.000 2.032 66 A HA 0.005 4.325 4.320 0.000 0.000 0.221 66 A C 1.389 178.936 177.584 -0.063 0.000 1.165 66 A CA 1.394 53.267 52.037 -0.275 0.000 0.645 66 A CB -1.193 17.550 19.000 -0.429 0.000 0.807 66 A HN 0.803 nan 8.150 nan 0.000 0.453 67 Y N -0.784 119.505 120.300 -0.018 0.000 2.468 67 Y HA 0.443 4.993 4.550 -0.000 0.000 0.268 67 Y C 1.494 177.393 175.900 -0.002 0.000 1.177 67 Y CA -0.364 57.731 58.100 -0.008 0.000 1.265 67 Y CB -0.762 37.697 38.460 -0.003 0.000 1.103 67 Y HN 0.498 nan 8.280 nan 0.000 0.522 68 G N 0.186 109.050 108.800 0.107 0.000 2.342 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 68 G C -0.987 173.943 174.900 0.050 0.000 1.243 68 G CA -1.047 44.094 45.100 0.070 0.000 1.083 68 G HN 0.080 nan 8.290 nan 0.000 0.500 69 E N -0.671 119.556 120.200 0.043 0.000 2.212 69 E HA 0.690 5.040 4.350 0.000 0.000 0.270 69 E C -0.357 176.264 176.600 0.036 0.000 0.956 69 E CA -0.743 55.677 56.400 0.034 0.000 0.825 69 E CB 2.088 31.804 29.700 0.026 0.000 1.167 69 E HN 0.579 nan 8.360 nan 0.000 0.400 70 M N 1.725 121.344 119.600 0.031 0.000 2.484 70 M HA 0.301 4.781 4.480 0.000 0.000 0.289 70 M C -1.863 174.449 176.300 0.021 0.000 1.206 70 M CA -0.436 54.882 55.300 0.030 0.000 0.892 70 M CB 2.161 34.783 32.600 0.038 0.000 1.712 70 M HN 0.209 nan 8.290 nan 0.000 0.462 71 K N 2.141 122.552 120.400 0.017 0.000 2.274 71 K HA 0.625 4.945 4.320 0.000 0.000 0.262 71 K C -1.050 175.557 176.600 0.010 0.000 0.961 71 K CA -0.379 55.915 56.287 0.012 0.000 0.833 71 K CB 1.290 33.796 32.500 0.010 0.000 1.102 71 K HN 0.870 nan 8.250 nan 0.000 0.436 72 S N 3.048 118.751 115.700 0.006 0.000 2.616 72 S HA 0.358 4.828 4.470 0.000 0.000 0.277 72 S C -0.551 174.050 174.600 0.002 0.000 1.234 72 S CA -0.622 57.581 58.200 0.004 0.000 1.028 72 S CB 1.276 64.475 63.200 -0.002 0.000 0.988 72 S HN 0.585 nan 8.310 nan 0.000 0.522 73 E N 0.934 121.135 120.200 0.002 0.000 2.293 73 E HA 0.392 4.742 4.350 0.000 0.000 0.270 73 E C -0.944 175.656 176.600 0.001 0.000 0.879 73 E CA -0.934 55.467 56.400 0.002 0.000 0.756 73 E CB 2.282 31.984 29.700 0.004 0.000 1.208 73 E HN 0.646 nan 8.360 nan 0.000 0.428 74 K N 0.000 120.399 120.400 -0.001 0.000 2.780 74 K HA 0.000 4.320 4.320 0.000 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 74 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543