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_F 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 0.000 176.402 176.300 0.169 0.000 2.045 8 D CA 0.000 54.064 54.000 0.107 0.000 0.868 8 D CB 0.000 40.845 40.800 0.076 0.000 0.688 9 F N -0.314 119.638 119.950 0.003 0.000 2.643 9 F HA 0.791 5.315 4.527 -0.004 0.000 0.314 9 F C -1.231 174.499 175.800 -0.117 0.000 1.096 9 F CA -0.996 56.940 58.000 -0.107 0.000 0.953 9 F CB 0.934 39.883 39.000 -0.084 0.000 1.345 9 F HN 0.104 nan 8.300 nan 0.000 0.468 10 V N -0.087 119.924 119.914 0.162 0.000 2.735 10 V HA 0.873 4.989 4.120 -0.006 0.000 0.310 10 V C -1.333 174.862 176.094 0.169 0.000 1.061 10 V CA -1.020 61.318 62.300 0.064 0.000 0.913 10 V CB 1.165 32.949 31.823 -0.066 0.000 1.005 10 V HN 0.883 nan 8.190 nan 0.000 0.428 11 V N 5.401 125.399 119.914 0.139 0.000 2.435 11 V HA 0.597 4.714 4.120 -0.006 0.000 0.290 11 V C -0.217 175.896 176.094 0.033 0.000 1.030 11 V CA -0.266 62.091 62.300 0.095 0.000 0.881 11 V CB 1.326 33.220 31.823 0.120 0.000 0.983 11 V HN 0.826 nan 8.190 nan 0.000 0.445 12 I N 4.766 125.341 120.570 0.009 0.000 2.468 12 I HA 0.460 4.627 4.170 -0.006 0.000 0.285 12 I C -0.294 175.818 176.117 -0.008 0.000 1.039 12 I CA -0.380 60.917 61.300 -0.005 0.000 1.074 12 I CB 1.770 39.758 38.000 -0.019 0.000 1.228 12 I HN 0.506 nan 8.210 nan 0.000 0.436 13 K N 5.577 125.974 120.400 -0.004 0.000 2.274 13 K HA 0.779 5.096 4.320 -0.006 0.000 0.262 13 K C -0.571 176.024 176.600 -0.008 0.000 0.961 13 K CA -0.545 55.738 56.287 -0.006 0.000 0.833 13 K CB 1.584 34.083 32.500 -0.002 0.000 1.102 13 K HN 0.708 nan 8.250 nan 0.000 0.436 14 A N 3.776 126.589 122.820 -0.011 0.000 2.409 14 A HA 0.226 4.543 4.320 -0.006 0.000 0.267 14 A C 0.546 178.125 177.584 -0.009 0.000 1.127 14 A CA -0.493 51.537 52.037 -0.012 0.000 0.795 14 A CB 0.821 19.812 19.000 -0.015 0.000 1.061 14 A HN 0.631 nan 8.150 nan 0.000 0.502 15 V N 2.395 122.304 119.914 -0.007 0.000 3.644 15 V HA 0.098 4.214 4.120 -0.006 0.000 0.267 15 V C 0.797 176.888 176.094 -0.005 0.000 1.277 15 V CA 1.506 63.803 62.300 -0.005 0.000 1.096 15 V CB -0.738 31.083 31.823 -0.003 0.000 0.828 15 V HN 1.003 nan 8.190 nan 0.000 0.446 16 E N -1.220 118.976 120.200 -0.007 0.000 2.416 16 E HA 0.372 4.719 4.350 -0.006 0.000 0.273 16 E C -1.596 174.999 176.600 -0.009 0.000 0.935 16 E CA -0.958 55.438 56.400 -0.007 0.000 0.784 16 E CB 1.496 31.192 29.700 -0.006 0.000 1.301 16 E HN -0.028 nan 8.360 nan 0.000 0.454 17 D N 0.066 120.461 120.400 -0.009 0.000 2.382 17 D HA 0.297 4.934 4.640 -0.006 0.000 0.240 17 D C 0.855 177.147 176.300 -0.013 0.000 1.146 17 D CA 1.610 55.603 54.000 -0.011 0.000 0.897 17 D CB 1.033 41.828 40.800 -0.009 0.000 1.197 17 D HN 0.841 nan 8.370 nan 0.000 0.432 18 G N 0.544 109.334 108.800 -0.016 0.000 2.176 18 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.252 18 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.252 18 G C 0.318 175.203 174.900 -0.026 0.000 1.024 18 G CA 0.064 45.151 45.100 -0.020 0.000 0.755 18 G HN 0.470 nan 8.290 nan 0.000 0.507 19 V N 0.183 120.081 119.914 -0.026 0.000 2.673 19 V HA 0.193 4.309 4.120 -0.006 0.000 0.303 19 V C 0.764 176.830 176.094 -0.048 0.000 1.046 19 V CA 0.372 62.652 62.300 -0.033 0.000 1.126 19 V CB 0.889 32.695 31.823 -0.029 0.000 0.934 19 V HN 0.481 nan 8.190 nan 0.000 0.487 20 N N 2.922 121.586 118.700 -0.060 0.000 2.408 20 N HA 0.505 5.242 4.740 -0.006 0.000 0.280 20 N C -0.985 174.461 175.510 -0.106 0.000 1.002 20 N CA -0.441 52.556 53.050 -0.090 0.000 0.907 20 N CB 1.909 40.337 38.487 -0.098 0.000 1.161 20 N HN 0.437 nan 8.380 nan 0.000 0.488 21 V N 3.955 123.800 119.914 -0.116 0.000 2.328 21 V HA 0.416 4.533 4.120 -0.006 0.000 0.278 21 V C -0.110 175.880 176.094 -0.173 0.000 1.021 21 V CA -0.552 61.676 62.300 -0.121 0.000 0.838 21 V CB 0.175 31.953 31.823 -0.076 0.000 0.999 21 V HN 0.571 nan 8.190 nan 0.000 0.447 22 I N 3.934 124.359 120.570 -0.242 0.000 2.378 22 I HA 0.617 4.783 4.170 -0.006 0.000 0.291 22 I C 0.834 176.749 176.117 -0.336 0.000 0.992 22 I CA -0.362 60.714 61.300 -0.373 0.000 1.154 22 I CB 1.863 39.469 38.000 -0.657 0.000 1.315 22 I HN 0.650 nan 8.210 nan 0.000 0.448 23 G N 6.975 115.559 108.800 -0.361 0.000 2.322 23 G HA2 0.570 4.526 3.960 -0.006 0.000 0.309 23 G HA3 0.570 4.526 3.960 -0.006 0.000 0.309 23 G C -0.604 174.071 174.900 -0.375 0.000 1.121 23 G CA -0.416 44.471 45.100 -0.355 0.000 0.886 23 G HN 0.274 nan 8.290 nan 0.000 0.447 24 L N 2.230 123.432 121.223 -0.035 0.000 2.322 24 L HA 0.401 4.738 4.340 -0.006 0.000 0.279 24 L C 1.239 178.292 176.870 0.305 0.000 1.036 24 L CA -0.480 54.461 54.840 0.168 0.000 0.807 24 L CB 1.319 43.500 42.059 0.204 0.000 1.226 24 L HN 0.718 nan 8.230 nan 0.000 0.433 25 T N 0.539 115.305 114.554 0.353 0.000 2.902 25 T HA 0.147 4.493 4.350 -0.006 0.000 0.301 25 T C 0.433 175.250 174.700 0.195 0.000 1.012 25 T CA -0.489 61.801 62.100 0.317 0.000 1.151 25 T CB 0.729 69.744 68.868 0.246 0.000 0.946 25 T HN 0.573 nan 8.240 nan 0.000 0.542 26 R N 1.915 122.506 120.500 0.153 0.000 2.491 26 R HA 0.522 4.859 4.340 -0.006 0.000 0.283 26 R C 0.768 177.098 176.300 0.050 0.000 1.072 26 R CA 0.897 57.045 56.100 0.079 0.000 1.048 26 R CB -0.254 30.066 30.300 0.033 0.000 0.983 26 R HN 1.170 nan 8.270 nan 0.000 0.450 27 G N 0.882 109.704 108.800 0.036 0.000 2.298 27 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.309 27 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.309 27 G C 0.471 175.388 174.900 0.028 0.000 1.279 27 G CA -0.103 45.011 45.100 0.024 0.000 1.042 27 G HN 0.580 nan 8.290 nan 0.000 0.480 28 T N -1.884 112.684 114.554 0.023 0.000 2.833 28 T HA 0.099 4.445 4.350 -0.006 0.000 0.269 28 T C 0.531 175.248 174.700 0.028 0.000 1.054 28 T CA 2.193 64.306 62.100 0.021 0.000 1.135 28 T CB -0.222 68.655 68.868 0.016 0.000 0.869 28 T HN 0.502 nan 8.240 nan 0.000 0.466 29 D N 1.381 121.803 120.400 0.037 0.000 2.217 29 D HA 0.456 5.092 4.640 -0.006 0.000 0.248 29 D C -0.775 175.563 176.300 0.062 0.000 1.008 29 D CA -0.234 53.791 54.000 0.041 0.000 0.914 29 D CB 1.740 42.564 40.800 0.039 0.000 1.182 29 D HN 0.155 nan 8.370 nan 0.000 0.451 30 T N 1.792 116.382 114.554 0.060 0.000 2.864 30 T HA 0.461 4.807 4.350 -0.006 0.000 0.310 30 T C -0.083 174.663 174.700 0.077 0.000 1.040 30 T CA -0.923 61.231 62.100 0.090 0.000 0.977 30 T CB 0.808 69.728 68.868 0.085 0.000 0.976 30 T HN 0.312 nan 8.240 nan 0.000 0.459 31 K N 1.241 121.716 120.400 0.124 0.000 2.533 31 K HA 0.653 4.970 4.320 -0.006 0.000 0.272 31 K C -1.384 175.393 176.600 0.295 0.000 0.985 31 K CA -1.136 55.199 56.287 0.079 0.000 0.876 31 K CB 1.291 33.806 32.500 0.024 0.000 1.452 31 K HN 0.100 nan 8.250 nan 0.000 0.439 32 F N 2.875 122.842 119.950 0.028 0.000 2.467 32 F HA 0.147 4.669 4.527 -0.008 0.000 0.362 32 F C 1.441 177.253 175.800 0.021 0.000 1.090 32 F CA -0.560 57.427 58.000 -0.023 0.000 1.202 32 F CB 0.093 39.068 39.000 -0.042 0.000 1.113 32 F HN 0.792 nan 8.300 nan 0.000 0.541 33 H N -0.527 118.696 119.070 0.255 0.000 2.654 33 H HA 0.256 4.808 4.556 -0.007 0.000 0.264 33 H C -0.279 175.177 175.328 0.214 0.000 0.954 33 H CA 0.263 56.423 56.048 0.187 0.000 1.199 33 H CB 0.154 30.005 29.762 0.149 0.000 1.446 33 H HN 0.594 nan 8.280 nan 0.000 0.516 34 H N -0.610 118.348 119.070 -0.186 0.000 3.121 34 H HA 0.456 5.008 4.556 -0.006 0.000 0.337 34 H C -1.761 173.476 175.328 -0.152 0.000 1.198 34 H CA -0.614 55.396 56.048 -0.063 0.000 1.274 34 H CB 1.762 31.560 29.762 0.059 0.000 1.954 34 H HN 0.156 nan 8.280 nan 0.000 0.531 35 S N 3.207 118.522 115.700 -0.642 0.000 2.659 35 S HA 0.343 4.809 4.470 -0.006 0.000 0.312 35 S C -1.138 173.091 174.600 -0.619 0.000 1.114 35 S CA -0.676 57.230 58.200 -0.490 0.000 1.063 35 S CB 0.894 63.934 63.200 -0.266 0.000 0.996 35 S HN 0.604 nan 8.310 nan 0.000 0.478 36 E N 3.266 123.249 120.200 -0.363 0.000 2.146 36 E HA 0.374 4.720 4.350 -0.006 0.000 0.282 36 E C -0.649 175.887 176.600 -0.107 0.000 0.989 36 E CA -0.440 55.866 56.400 -0.157 0.000 0.799 36 E CB 0.867 30.589 29.700 0.037 0.000 1.088 36 E HN 0.516 nan 8.360 nan 0.000 0.397 37 K N 4.440 124.791 120.400 -0.081 0.000 2.258 37 K HA 0.361 4.678 4.320 -0.006 0.000 0.284 37 K C -0.978 175.601 176.600 -0.035 0.000 1.051 37 K CA -0.320 55.933 56.287 -0.058 0.000 0.923 37 K CB 0.426 32.896 32.500 -0.050 0.000 1.046 37 K HN 0.519 nan 8.250 nan 0.000 0.474 38 L N 3.739 124.943 121.223 -0.032 0.000 2.329 38 L HA 0.399 4.735 4.340 -0.006 0.000 0.279 38 L C -0.307 176.552 176.870 -0.020 0.000 1.014 38 L CA -1.118 53.708 54.840 -0.023 0.000 0.814 38 L CB 1.774 43.819 42.059 -0.024 0.000 1.257 38 L HN 0.705 nan 8.230 nan 0.000 0.424 39 D N 1.749 122.140 120.400 -0.015 0.000 2.388 39 D HA 0.135 4.772 4.640 -0.006 0.000 0.254 39 D C -0.031 176.262 176.300 -0.012 0.000 1.111 39 D CA -0.462 53.530 54.000 -0.013 0.000 0.993 39 D CB 1.300 42.093 40.800 -0.010 0.000 1.118 39 D HN 0.283 nan 8.370 nan 0.000 0.502 40 K N -0.018 120.376 120.400 -0.010 0.000 2.491 40 K HA 0.148 4.465 4.320 -0.006 0.000 0.279 40 K C 0.876 177.471 176.600 -0.008 0.000 1.026 40 K CA 0.906 57.188 56.287 -0.008 0.000 1.070 40 K CB -0.051 32.445 32.500 -0.007 0.000 0.887 40 K HN 0.620 nan 8.250 nan 0.000 0.481 41 G N 2.937 111.732 108.800 -0.008 0.000 2.213 41 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.236 41 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.236 41 G C -0.266 174.629 174.900 -0.009 0.000 0.991 41 G CA 0.109 45.205 45.100 -0.007 0.000 0.629 41 G HN 0.676 nan 8.290 nan 0.000 0.517 42 E N -0.047 120.146 120.200 -0.011 0.000 2.349 42 E HA 0.540 4.887 4.350 -0.006 0.000 0.265 42 E C -0.276 176.315 176.600 -0.015 0.000 1.064 42 E CA -0.344 56.048 56.400 -0.013 0.000 0.886 42 E CB 2.179 31.871 29.700 -0.013 0.000 1.036 42 E HN 0.147 nan 8.360 nan 0.000 0.413 43 V N 3.196 123.099 119.914 -0.017 0.000 2.735 43 V HA 0.461 4.578 4.120 -0.006 0.000 0.310 43 V C -0.385 175.693 176.094 -0.027 0.000 1.061 43 V CA -0.763 61.525 62.300 -0.020 0.000 0.913 43 V CB 1.889 33.700 31.823 -0.019 0.000 1.005 43 V HN 0.573 nan 8.190 nan 0.000 0.428 44 I N 4.281 124.834 120.570 -0.029 0.000 2.545 44 I HA 0.604 4.771 4.170 -0.006 0.000 0.292 44 I C -1.453 174.636 176.117 -0.046 0.000 1.040 44 I CA -0.796 60.481 61.300 -0.038 0.000 1.068 44 I CB 1.888 39.870 38.000 -0.030 0.000 1.251 44 I HN 0.541 nan 8.210 nan 0.000 0.424 45 I N 7.618 128.141 120.570 -0.078 0.000 2.355 45 I HA 0.604 4.771 4.170 -0.006 0.000 0.288 45 I C -0.124 175.928 176.117 -0.107 0.000 0.999 45 I CA -0.020 61.214 61.300 -0.109 0.000 1.163 45 I CB 1.651 39.504 38.000 -0.245 0.000 1.316 45 I HN 0.532 nan 8.210 nan 0.000 0.454 46 A N 5.998 128.782 122.820 -0.060 0.000 2.356 46 A HA 0.742 5.058 4.320 -0.006 0.000 0.310 46 A C -0.602 176.929 177.584 -0.089 0.000 1.075 46 A CA -0.627 51.360 52.037 -0.083 0.000 0.746 46 A CB 1.047 19.987 19.000 -0.100 0.000 1.221 46 A HN 0.667 nan 8.150 nan 0.000 0.443 47 Q N 0.467 120.224 119.800 -0.073 0.000 2.212 47 Q HA 0.523 4.859 4.340 -0.006 0.000 0.238 47 Q C -1.224 174.656 176.000 -0.201 0.000 0.955 47 Q CA -0.366 55.405 55.803 -0.054 0.000 0.906 47 Q CB 1.177 29.947 28.738 0.053 0.000 1.215 47 Q HN 0.659 nan 8.270 nan 0.000 0.478 48 F N 0.680 120.676 119.950 0.077 0.000 2.389 48 F HA 0.295 4.824 4.527 0.003 0.000 0.337 48 F C 0.967 176.801 175.800 0.057 0.000 1.112 48 F CA 0.038 58.074 58.000 0.060 0.000 1.192 48 F CB 1.189 40.211 39.000 0.036 0.000 1.185 48 F HN 0.505 nan 8.300 nan 0.000 0.552 49 T N -1.473 113.230 114.554 0.248 0.000 2.681 49 T HA 0.352 4.698 4.350 -0.006 0.000 0.296 49 T C 0.531 175.285 174.700 0.091 0.000 1.157 49 T CA -0.758 61.429 62.100 0.145 0.000 1.025 49 T CB 1.248 70.193 68.868 0.128 0.000 1.441 49 T HN 0.348 nan 8.240 nan 0.000 0.504 50 E N 0.043 120.254 120.200 0.018 0.000 2.160 50 E HA -0.061 4.285 4.350 -0.006 0.000 0.195 50 E C 1.387 177.802 176.600 -0.308 0.000 0.991 50 E CA 1.799 58.109 56.400 -0.150 0.000 0.810 50 E CB -0.402 29.158 29.700 -0.234 0.000 0.742 50 E HN 0.764 nan 8.360 nan 0.000 0.466 51 H N -1.723 117.349 119.070 0.002 0.000 2.654 51 H HA 0.280 4.834 4.556 -0.004 0.000 0.264 51 H C -0.266 175.093 175.328 0.052 0.000 0.954 51 H CA 0.639 56.657 56.048 -0.050 0.000 1.199 51 H CB 0.902 30.530 29.762 -0.222 0.000 1.446 51 H HN -0.129 nan 8.280 nan 0.000 0.516 52 T N 0.108 114.804 114.554 0.236 0.000 2.833 52 T HA 0.235 4.581 4.350 -0.006 0.000 0.297 52 T C 0.390 175.303 174.700 0.354 0.000 1.015 52 T CA -0.465 61.843 62.100 0.347 0.000 0.963 52 T CB 1.258 70.339 68.868 0.354 0.000 0.955 52 T HN 0.286 nan 8.240 nan 0.000 0.449 53 S N 0.888 116.772 115.700 0.307 0.000 2.603 53 S HA 0.655 5.121 4.470 -0.006 0.000 0.232 53 S C 0.398 175.129 174.600 0.218 0.000 1.016 53 S CA -0.447 57.891 58.200 0.229 0.000 0.976 53 S CB 0.547 63.787 63.200 0.066 0.000 0.921 53 S HN 0.845 nan 8.310 nan 0.000 0.516 54 A N 1.024 124.050 122.820 0.343 0.000 2.547 54 A HA 0.792 5.108 4.320 -0.006 0.000 0.297 54 A C -1.328 176.405 177.584 0.249 0.000 1.056 54 A CA -0.682 51.545 52.037 0.317 0.000 0.688 54 A CB 1.078 20.178 19.000 0.166 0.000 1.282 54 A HN 0.388 nan 8.150 nan 0.000 0.400 55 I N 1.351 122.050 120.570 0.214 0.000 2.498 55 I HA 0.468 4.635 4.170 -0.006 0.000 0.290 55 I C -0.238 175.870 176.117 -0.014 0.000 1.032 55 I CA -0.466 60.848 61.300 0.023 0.000 1.073 55 I CB 2.323 40.273 38.000 -0.083 0.000 1.251 55 I HN 0.685 nan 8.210 nan 0.000 0.426 56 K N 5.162 125.498 120.400 -0.108 0.000 2.316 56 K HA 0.764 5.080 4.320 -0.006 0.000 0.251 56 K C -1.621 174.904 176.600 -0.124 0.000 0.934 56 K CA -0.595 55.626 56.287 -0.110 0.000 0.802 56 K CB 2.261 34.656 32.500 -0.174 0.000 1.171 56 K HN 0.376 nan 8.250 nan 0.000 0.426 57 V N 4.250 124.119 119.914 -0.075 0.000 2.444 57 V HA 0.465 4.582 4.120 -0.006 0.000 0.294 57 V C -0.582 175.483 176.094 -0.049 0.000 1.022 57 V CA -0.825 61.437 62.300 -0.064 0.000 0.850 57 V CB 1.427 33.226 31.823 -0.039 0.000 0.992 57 V HN 0.726 nan 8.190 nan 0.000 0.426 58 R N 3.235 123.702 120.500 -0.055 0.000 2.409 58 R HA 0.693 5.030 4.340 -0.006 0.000 0.313 58 R C -0.039 176.244 176.300 -0.029 0.000 0.953 58 R CA 0.410 56.488 56.100 -0.036 0.000 0.849 58 R CB 1.548 31.824 30.300 -0.039 0.000 1.171 58 R HN 1.159 nan 8.270 nan 0.000 0.458 59 G N 2.299 111.089 108.800 -0.018 0.000 2.440 59 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.684 59 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.684 59 G C -1.285 173.608 174.900 -0.012 0.000 1.309 59 G CA -0.944 44.148 45.100 -0.014 0.000 0.931 59 G HN 0.627 nan 8.290 nan 0.000 0.612 60 E N 0.057 120.252 120.200 -0.009 0.000 2.328 60 E HA 0.489 4.836 4.350 -0.006 0.000 0.265 60 E C 0.393 176.989 176.600 -0.007 0.000 1.057 60 E CA 0.611 57.007 56.400 -0.006 0.000 0.916 60 E CB 0.249 29.947 29.700 -0.004 0.000 0.993 60 E HN 1.470 nan 8.360 nan 0.000 0.446 61 A N 4.781 127.597 122.820 -0.005 0.000 2.604 61 A HA 0.405 4.721 4.320 -0.006 0.000 0.295 61 A C -1.620 175.963 177.584 -0.001 0.000 1.067 61 A CA -0.759 51.275 52.037 -0.006 0.000 0.683 61 A CB 1.286 20.279 19.000 -0.011 0.000 1.281 61 A HN 0.621 nan 8.150 nan 0.000 0.407 62 L N 2.520 123.744 121.223 0.001 0.000 2.275 62 L HA 0.673 5.010 4.340 -0.006 0.000 0.288 62 L C -1.262 175.612 176.870 0.007 0.000 1.046 62 L CA -0.638 54.206 54.840 0.006 0.000 0.805 62 L CB 0.644 42.707 42.059 0.006 0.000 1.193 62 L HN 0.662 nan 8.230 nan 0.000 0.426 63 I N 4.637 125.213 120.570 0.010 0.000 2.433 63 I HA 0.339 4.506 4.170 -0.006 0.000 0.292 63 I C -0.668 175.458 176.117 0.015 0.000 1.001 63 I CA -0.561 60.745 61.300 0.011 0.000 1.119 63 I CB 2.079 40.085 38.000 0.009 0.000 1.289 63 I HN 0.582 nan 8.210 nan 0.000 0.438 64 Q N 4.359 124.170 119.800 0.018 0.000 2.340 64 Q HA 0.604 4.941 4.340 -0.006 0.000 0.268 64 Q C -0.518 175.471 176.000 -0.018 0.000 1.031 64 Q CA -0.722 55.089 55.803 0.013 0.000 0.804 64 Q CB 2.843 31.599 28.738 0.030 0.000 1.286 64 Q HN 0.783 nan 8.270 nan 0.000 0.448 65 T N -2.485 112.033 114.554 -0.059 0.000 2.804 65 T HA 0.618 4.965 4.350 -0.006 0.000 0.290 65 T C 0.854 175.433 174.700 -0.202 0.000 1.099 65 T CA -0.155 61.843 62.100 -0.171 0.000 1.011 65 T CB 0.992 69.729 68.868 -0.218 0.000 1.291 65 T HN 0.487 nan 8.240 nan 0.000 0.523 66 A N -0.118 122.491 122.820 -0.352 0.000 1.997 66 A HA -0.071 4.246 4.320 -0.006 0.000 0.221 66 A C 1.592 179.165 177.584 -0.019 0.000 1.172 66 A CA 1.659 53.547 52.037 -0.248 0.000 0.645 66 A CB -1.284 17.515 19.000 -0.335 0.000 0.813 66 A HN 0.824 nan 8.150 nan 0.000 0.454 67 Y N -0.981 119.301 120.300 -0.030 0.000 2.466 67 Y HA 0.418 4.963 4.550 -0.008 0.000 0.272 67 Y C 1.614 177.508 175.900 -0.010 0.000 1.169 67 Y CA -0.211 57.879 58.100 -0.017 0.000 1.285 67 Y CB -0.819 37.635 38.460 -0.009 0.000 1.078 67 Y HN 0.537 nan 8.280 nan 0.000 0.523 68 G N 0.110 108.978 108.800 0.113 0.000 2.337 68 G HA2 -0.114 3.842 3.960 -0.006 0.000 0.197 68 G HA3 -0.114 3.842 3.960 -0.006 0.000 0.197 68 G C -0.954 173.974 174.900 0.048 0.000 1.238 68 G CA -1.004 44.137 45.100 0.068 0.000 1.119 68 G HN 0.056 nan 8.290 nan 0.000 0.514 69 E N -0.482 119.743 120.200 0.042 0.000 2.214 69 E HA 0.655 5.002 4.350 -0.006 0.000 0.274 69 E C -0.500 176.122 176.600 0.036 0.000 0.977 69 E CA -0.663 55.756 56.400 0.033 0.000 0.827 69 E CB 2.007 31.722 29.700 0.025 0.000 1.130 69 E HN 0.501 nan 8.360 nan 0.000 0.394 70 M N 2.374 121.992 119.600 0.030 0.000 2.378 70 M HA 0.234 4.711 4.480 -0.006 0.000 0.289 70 M C -1.662 174.650 176.300 0.020 0.000 1.136 70 M CA -0.640 54.678 55.300 0.030 0.000 0.917 70 M CB 1.905 34.528 32.600 0.038 0.000 1.669 70 M HN 0.295 nan 8.290 nan 0.000 0.461 71 K N 2.667 123.077 120.400 0.017 0.000 2.185 71 K HA 0.751 5.067 4.320 -0.006 0.000 0.269 71 K C -1.030 175.576 176.600 0.010 0.000 0.987 71 K CA -0.401 55.892 56.287 0.012 0.000 0.865 71 K CB 1.000 33.506 32.500 0.010 0.000 1.090 71 K HN 0.778 nan 8.250 nan 0.000 0.450 72 S N 3.017 118.720 115.700 0.005 0.000 2.586 72 S HA 0.330 4.797 4.470 -0.006 0.000 0.274 72 S C -0.305 174.296 174.600 0.002 0.000 1.281 72 S CA -0.947 57.255 58.200 0.003 0.000 1.035 72 S CB 1.271 64.469 63.200 -0.003 0.000 0.962 72 S HN 0.611 nan 8.310 nan 0.000 0.512 73 E N 1.143 121.345 120.200 0.002 0.000 2.280 73 E HA 0.293 4.640 4.350 -0.006 0.000 0.264 73 E C -0.229 176.371 176.600 0.000 0.000 1.064 73 E CA -0.704 55.697 56.400 0.002 0.000 0.900 73 E CB 0.673 30.376 29.700 0.004 0.000 1.123 73 E HN 0.591 nan 8.360 nan 0.000 0.418 74 K N 1.569 121.969 120.400 0.000 0.000 2.550 74 K HA -0.081 4.236 4.320 -0.006 0.000 0.280 74 K C 0.746 177.346 176.600 -0.001 0.000 0.987 74 K CA 0.515 56.802 56.287 -0.001 0.000 1.048 74 K CB 0.257 32.757 32.500 -0.000 0.000 0.879 74 K HN 0.424 nan 8.250 nan 0.000 0.491 75 K N 0.000 120.399 120.400 -0.002 0.000 0.000 75 K HA 0.000 4.317 4.320 -0.006 0.000 0.000 75 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 75 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000