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 1uw1_1_A DATA FIRST_RESID 7 DATA SEQUENCE DDKKTNWLKR IYRVRPCVKC KVAPRNWKVK NKHLRIYNMC KTCFNNSIDI DATA SEQUENCE GDDTYHGHDD WLMYADS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.004 0.000 2.045 7 D CA 0.000 54.012 54.000 0.020 0.000 0.868 7 D CB 0.000 40.827 40.800 0.045 0.000 0.688 8 D N 1.354 121.738 120.400 -0.027 0.000 2.407 8 D HA -0.254 4.386 4.640 -0.000 0.000 0.197 8 D C 2.008 178.292 176.300 -0.027 0.000 1.024 8 D CA 1.375 55.349 54.000 -0.043 0.000 0.924 8 D CB 0.294 41.068 40.800 -0.044 0.000 0.888 8 D HN 0.564 nan 8.370 nan 0.000 0.456 9 K N 0.800 121.207 120.400 0.012 0.000 2.148 9 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 9 K C 1.969 178.649 176.600 0.133 0.000 1.050 9 K CA 0.897 57.214 56.287 0.049 0.000 0.942 9 K CB -0.156 32.400 32.500 0.093 0.000 0.724 9 K HN 0.007 nan 8.250 nan 0.000 0.446 10 K N 2.347 122.819 120.400 0.119 0.000 2.002 10 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 10 K C 2.220 178.871 176.600 0.085 0.000 1.048 10 K CA 2.552 58.926 56.287 0.145 0.000 0.930 10 K CB -1.034 31.511 32.500 0.075 0.000 0.714 10 K HN 0.361 nan 8.250 nan 0.000 0.438 11 T N -0.865 113.678 114.554 -0.019 0.000 2.737 11 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 11 T C 1.700 176.339 174.700 -0.103 0.000 1.040 11 T CA 1.578 63.625 62.100 -0.088 0.000 1.142 11 T CB -0.562 68.229 68.868 -0.129 0.000 0.861 11 T HN 0.155 nan 8.240 nan 0.000 0.456 12 N N 0.480 119.117 118.700 -0.106 0.000 2.188 12 N HA -0.002 4.738 4.740 -0.000 0.000 0.184 12 N C 1.358 176.711 175.510 -0.263 0.000 1.018 12 N CA 1.035 53.965 53.050 -0.201 0.000 0.858 12 N CB -0.597 37.740 38.487 -0.250 0.000 0.989 12 N HN 0.642 nan 8.380 nan 0.000 0.426 13 W N 1.425 122.666 121.300 -0.098 0.000 2.358 13 W HA 0.038 4.697 4.660 -0.000 0.000 0.303 13 W C 2.040 178.453 176.519 -0.177 0.000 1.208 13 W CA 0.399 57.681 57.345 -0.106 0.000 1.274 13 W CB -0.400 29.020 29.460 -0.067 0.000 1.138 13 W HN 0.017 nan 8.180 nan 0.000 0.515 14 L N 0.174 121.405 121.223 0.013 0.000 2.083 14 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 14 L C 2.254 179.000 176.870 -0.207 0.000 1.083 14 L CA 1.362 56.088 54.840 -0.190 0.000 0.752 14 L CB -0.808 41.132 42.059 -0.199 0.000 0.899 14 L HN -0.003 nan 8.230 nan 0.000 0.433 15 K N -0.142 120.150 120.400 -0.180 0.000 2.097 15 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 15 K C 2.260 178.795 176.600 -0.108 0.000 1.050 15 K CA 1.073 57.259 56.287 -0.169 0.000 0.938 15 K CB -0.090 32.297 32.500 -0.188 0.000 0.718 15 K HN 0.289 nan 8.250 nan 0.000 0.442 16 R N 0.690 121.109 120.500 -0.136 0.000 2.066 16 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 16 R C 2.374 178.644 176.300 -0.049 0.000 1.131 16 R CA 1.296 57.328 56.100 -0.113 0.000 0.955 16 R CB -0.424 29.758 30.300 -0.197 0.000 0.851 16 R HN 0.144 nan 8.270 nan 0.000 0.432 17 I N -0.265 120.276 120.570 -0.047 0.000 2.163 17 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 17 I C 2.330 178.375 176.117 -0.120 0.000 1.085 17 I CA 1.394 62.628 61.300 -0.110 0.000 1.347 17 I CB -0.352 37.449 38.000 -0.333 0.000 1.044 17 I HN 0.156 nan 8.210 nan 0.000 0.408 18 Y N 1.530 121.680 120.300 -0.250 0.000 2.145 18 Y HA -0.286 4.263 4.550 -0.000 0.000 0.286 18 Y C 2.765 178.589 175.900 -0.127 0.000 1.145 18 Y CA 1.749 59.724 58.100 -0.208 0.000 1.148 18 Y CB -0.287 38.005 38.460 -0.280 0.000 0.981 18 Y HN -0.050 nan 8.280 nan 0.000 0.507 19 R N -0.022 120.437 120.500 -0.069 0.000 2.096 19 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 19 R C 1.976 178.192 176.300 -0.139 0.000 1.127 19 R CA 1.685 57.721 56.100 -0.107 0.000 0.968 19 R CB -0.427 29.852 30.300 -0.034 0.000 0.861 19 R HN 0.425 nan 8.270 nan 0.000 0.440 20 V N -1.476 118.375 119.914 -0.106 0.000 3.573 20 V HA 0.176 4.296 4.120 -0.000 0.000 0.270 20 V C 0.179 176.224 176.094 -0.081 0.000 1.221 20 V CA 0.438 62.693 62.300 -0.074 0.000 1.163 20 V CB -0.412 31.393 31.823 -0.031 0.000 0.847 20 V HN 0.094 nan 8.190 nan 0.000 0.468 21 R N 1.674 122.090 120.500 -0.140 0.000 2.396 21 R HA 0.476 4.816 4.340 -0.000 0.000 0.292 21 R C -2.754 173.454 176.300 -0.153 0.000 1.240 21 R CA -1.786 54.248 56.100 -0.112 0.000 1.270 21 R CB 1.017 31.269 30.300 -0.080 0.000 1.108 21 R HN 0.335 nan 8.270 nan 0.000 0.573 22 P HA -0.051 nan 4.420 nan 0.000 0.271 22 P C 0.183 177.452 177.300 -0.051 0.000 1.233 22 P CA -0.677 62.367 63.100 -0.093 0.000 0.789 22 P CB 0.549 32.214 31.700 -0.059 0.000 0.951 23 C N 2.476 121.758 119.300 -0.030 0.000 2.465 23 C HA -0.026 4.434 4.460 -0.000 0.000 0.402 23 C C 2.196 177.178 174.990 -0.012 0.000 1.448 23 C CA 0.415 59.437 59.018 0.007 0.000 1.589 23 C CB -1.259 26.492 27.740 0.019 0.000 2.535 23 C HN 0.539 nan 8.230 nan 0.000 0.600 24 V N 3.482 123.397 119.914 0.003 0.000 2.970 24 V HA -0.014 4.106 4.120 -0.000 0.000 0.260 24 V C 2.131 178.103 176.094 -0.204 0.000 1.100 24 V CA 2.085 64.361 62.300 -0.040 0.000 1.122 24 V CB -0.845 31.012 31.823 0.057 0.000 0.721 24 V HN 0.954 nan 8.190 nan 0.000 0.483 25 K N 1.476 121.747 120.400 -0.215 0.000 2.102 25 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 25 K C 2.067 178.573 176.600 -0.157 0.000 1.031 25 K CA 1.931 58.037 56.287 -0.301 0.000 0.962 25 K CB -0.830 31.540 32.500 -0.217 0.000 0.811 25 K HN 0.726 nan 8.250 nan 0.000 0.453 26 C N 0.927 120.179 119.300 -0.080 0.000 2.594 26 C HA 0.360 4.820 4.460 -0.000 0.000 0.265 26 C C 0.489 175.455 174.990 -0.040 0.000 1.351 26 C CA -0.129 58.860 59.018 -0.048 0.000 1.744 26 C CB -0.623 27.105 27.740 -0.020 0.000 1.890 26 C HN 0.581 nan 8.230 nan 0.000 0.551 27 K N -0.286 120.087 120.400 -0.045 0.000 3.274 27 K HA -0.196 4.124 4.320 -0.000 0.000 0.305 27 K C 0.692 177.276 176.600 -0.027 0.000 1.225 27 K CA 1.015 57.281 56.287 -0.036 0.000 0.904 27 K CB -2.076 30.404 32.500 -0.035 0.000 1.227 27 K HN 0.598 nan 8.250 nan 0.000 0.453 28 V N -0.652 119.249 119.914 -0.022 0.000 3.029 28 V HA 0.168 4.288 4.120 -0.000 0.000 0.230 28 V C 1.030 177.116 176.094 -0.015 0.000 1.254 28 V CA 0.860 63.150 62.300 -0.017 0.000 1.276 28 V CB 0.437 32.255 31.823 -0.009 0.000 1.080 28 V HN 0.432 nan 8.190 nan 0.000 0.495 29 A N 2.220 125.038 122.820 -0.003 0.000 2.386 29 A HA 0.542 4.862 4.320 -0.000 0.000 0.248 29 A C -2.413 175.167 177.584 -0.006 0.000 1.082 29 A CA -0.801 51.243 52.037 0.012 0.000 0.789 29 A CB -0.473 18.547 19.000 0.034 0.000 1.025 29 A HN 0.291 nan 8.150 nan 0.000 0.490 30 P HA 0.251 nan 4.420 nan 0.000 0.272 30 P C -0.475 176.849 177.300 0.039 0.000 1.230 30 P CA -0.267 62.793 63.100 -0.066 0.000 0.788 30 P CB 0.460 32.179 31.700 0.033 0.000 0.949 31 R N 1.046 121.530 120.500 -0.028 0.000 2.641 31 R HA 0.198 4.538 4.340 -0.000 0.000 0.269 31 R C 0.704 177.292 176.300 0.479 0.000 1.074 31 R CA -0.355 55.862 56.100 0.196 0.000 1.133 31 R CB -0.035 30.365 30.300 0.166 0.000 1.029 31 R HN 0.463 nan 8.270 nan 0.000 0.488 32 N N 1.695 120.624 118.700 0.382 0.000 2.444 32 N HA 0.157 4.897 4.740 -0.000 0.000 0.255 32 N C -1.127 174.761 175.510 0.628 0.000 1.255 32 N CA -0.055 53.222 53.050 0.378 0.000 0.933 32 N CB 0.649 39.208 38.487 0.119 0.000 1.143 32 N HN 0.503 nan 8.380 nan 0.000 0.453 33 W N 0.252 121.744 121.300 0.320 0.000 3.005 33 W HA 0.502 5.162 4.660 0.000 0.000 0.343 33 W C -1.552 175.050 176.519 0.139 0.000 1.243 33 W CA -0.902 56.554 57.345 0.184 0.000 1.186 33 W CB 0.142 29.638 29.460 0.061 0.000 1.453 33 W HN 0.630 nan 8.180 nan 0.000 0.575 34 K N -0.079 120.438 120.400 0.194 0.000 2.575 34 K HA 0.660 4.980 4.320 -0.000 0.000 0.279 34 K C -2.262 174.466 176.600 0.214 0.000 0.969 34 K CA -0.908 55.383 56.287 0.007 0.000 0.868 34 K CB 2.164 34.653 32.500 -0.020 0.000 1.457 34 K HN 0.248 nan 8.250 nan 0.000 0.426 35 V N 2.502 122.520 119.914 0.172 0.000 2.383 35 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 35 V C -0.758 175.402 176.094 0.110 0.000 1.036 35 V CA -0.428 61.983 62.300 0.185 0.000 0.889 35 V CB 0.958 32.899 31.823 0.195 0.000 0.985 35 V HN 0.798 nan 8.190 nan 0.000 0.459 36 K N 5.589 126.061 120.400 0.119 0.000 2.559 36 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 36 K C 0.273 176.959 176.600 0.144 0.000 0.958 36 K CA -0.702 55.641 56.287 0.093 0.000 0.901 36 K CB 1.325 33.849 32.500 0.040 0.000 1.124 36 K HN 0.610 nan 8.250 nan 0.000 0.437 37 N N 3.366 122.140 118.700 0.124 0.000 1.629 37 N HA -0.352 4.388 4.740 -0.000 0.000 0.153 37 N C -0.056 175.571 175.510 0.196 0.000 0.652 37 N CA 1.653 54.789 53.050 0.142 0.000 1.156 37 N CB -1.022 37.539 38.487 0.124 0.000 1.324 37 N HN 0.760 nan 8.380 nan 0.000 0.449 38 K N 1.380 121.935 120.400 0.259 0.000 2.372 38 K HA 0.190 4.510 4.320 -0.000 0.000 0.200 38 K C -0.418 176.219 176.600 0.061 0.000 1.022 38 K CA 0.094 56.522 56.287 0.234 0.000 1.125 38 K CB 0.022 32.587 32.500 0.109 0.000 0.855 38 K HN 0.441 nan 8.250 nan 0.000 0.524 39 H N -0.255 118.903 119.070 0.147 0.000 2.679 39 H HA 0.318 4.874 4.556 -0.000 0.000 0.367 39 H C -1.249 174.158 175.328 0.132 0.000 1.162 39 H CA -1.002 55.128 56.048 0.138 0.000 1.181 39 H CB 1.588 31.409 29.762 0.098 0.000 1.693 39 H HN -0.114 nan 8.280 nan 0.000 0.538 40 L N 1.732 123.115 121.223 0.266 0.000 2.272 40 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 40 L C -0.200 176.843 176.870 0.288 0.000 1.032 40 L CA -0.398 54.582 54.840 0.233 0.000 0.810 40 L CB 0.675 42.814 42.059 0.132 0.000 1.205 40 L HN 0.589 nan 8.230 nan 0.000 0.422 41 R N 5.927 126.526 120.500 0.165 0.000 2.207 41 R HA 0.553 4.893 4.340 -0.000 0.000 0.334 41 R C -1.216 175.081 176.300 -0.006 0.000 1.013 41 R CA -0.405 55.690 56.100 -0.009 0.000 0.858 41 R CB 0.476 30.573 30.300 -0.339 0.000 1.094 41 R HN 0.786 nan 8.270 nan 0.000 0.457 42 I N 5.841 126.500 120.570 0.149 0.000 2.312 42 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 42 I C -0.483 175.720 176.117 0.143 0.000 1.008 42 I CA -0.808 60.631 61.300 0.233 0.000 1.226 42 I CB 0.781 38.987 38.000 0.343 0.000 1.371 42 I HN 0.554 nan 8.210 nan 0.000 0.468 43 Y N 4.659 125.114 120.300 0.257 0.000 2.295 43 Y HA 0.150 4.700 4.550 0.000 0.000 0.331 43 Y C 1.532 177.537 175.900 0.175 0.000 1.311 43 Y CA -0.298 57.910 58.100 0.180 0.000 1.430 43 Y CB 0.363 38.840 38.460 0.027 0.000 1.339 43 Y HN 0.462 nan 8.280 nan 0.000 0.552 44 N N 0.146 119.050 118.700 0.340 0.000 2.354 44 N HA 0.010 4.749 4.740 -0.000 0.000 0.179 44 N C -0.239 175.400 175.510 0.214 0.000 1.021 44 N CA 1.090 54.294 53.050 0.256 0.000 0.887 44 N CB 0.125 38.773 38.487 0.269 0.000 0.974 44 N HN 0.563 nan 8.380 nan 0.000 0.437 45 M N -0.453 119.280 119.600 0.221 0.000 2.716 45 M HA 0.310 4.790 4.480 -0.000 0.000 0.307 45 M C 0.048 176.444 176.300 0.160 0.000 1.223 45 M CA -1.041 54.364 55.300 0.176 0.000 0.871 45 M CB 2.670 35.401 32.600 0.219 0.000 1.739 45 M HN 0.020 nan 8.290 nan 0.000 0.475 46 C N -0.076 119.302 119.300 0.131 0.000 2.639 46 C HA 0.339 4.799 4.460 -0.000 0.000 0.360 46 C C 1.680 176.746 174.990 0.125 0.000 1.351 46 C CA -0.434 58.660 59.018 0.127 0.000 2.408 46 C CB 0.393 28.191 27.740 0.097 0.000 2.517 46 C HN 1.034 nan 8.230 nan 0.000 0.696 47 K N 0.602 121.062 120.400 0.101 0.000 2.057 47 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 47 K C 2.036 178.706 176.600 0.116 0.000 1.050 47 K CA 2.434 58.779 56.287 0.097 0.000 0.935 47 K CB -0.925 31.604 32.500 0.048 0.000 0.715 47 K HN 0.886 nan 8.250 nan 0.000 0.439 48 T N -0.060 114.543 114.554 0.083 0.000 2.674 48 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 48 T C 2.041 176.779 174.700 0.064 0.000 1.039 48 T CA 1.612 63.748 62.100 0.060 0.000 1.150 48 T CB -0.678 68.216 68.868 0.044 0.000 0.864 48 T HN 0.307 nan 8.240 nan 0.000 0.427 49 C N 0.742 120.092 119.300 0.083 0.000 2.429 49 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 49 C C 2.347 177.416 174.990 0.133 0.000 1.262 49 C CA -0.052 59.018 59.018 0.087 0.000 1.733 49 C CB -1.419 26.367 27.740 0.076 0.000 2.010 49 C HN 0.583 nan 8.230 nan 0.000 0.483 50 F N 2.800 122.766 119.950 0.027 0.000 2.102 50 F HA -0.132 4.395 4.527 0.000 0.000 0.298 50 F C 2.165 177.968 175.800 0.006 0.000 1.105 50 F CA 1.900 59.904 58.000 0.007 0.000 1.239 50 F CB -0.655 38.292 39.000 -0.088 0.000 0.991 50 F HN 0.181 nan 8.300 nan 0.000 0.474 51 N N 0.738 119.382 118.700 -0.094 0.000 2.104 51 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 51 N C 1.649 177.063 175.510 -0.160 0.000 1.024 51 N CA 1.546 54.483 53.050 -0.189 0.000 0.853 51 N CB -0.968 37.491 38.487 -0.047 0.000 1.008 51 N HN 0.439 nan 8.380 nan 0.000 0.424 52 N N 0.666 119.324 118.700 -0.071 0.000 2.166 52 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 52 N C 1.621 177.106 175.510 -0.042 0.000 1.019 52 N CA 1.714 54.741 53.050 -0.039 0.000 0.856 52 N CB -0.162 38.323 38.487 -0.003 0.000 0.993 52 N HN 0.240 nan 8.380 nan 0.000 0.426 53 S N -0.124 115.554 115.700 -0.036 0.000 2.399 53 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 53 S C 1.906 176.484 174.600 -0.037 0.000 1.022 53 S CA 0.771 58.983 58.200 0.020 0.000 0.983 53 S CB -0.477 62.833 63.200 0.183 0.000 0.803 53 S HN 0.266 nan 8.310 nan 0.000 0.480 54 I N 2.859 123.337 120.570 -0.152 0.000 2.286 54 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 54 I C 1.946 178.016 176.117 -0.078 0.000 1.104 54 I CA 1.193 62.412 61.300 -0.134 0.000 1.397 54 I CB -1.454 36.401 38.000 -0.241 0.000 1.072 54 I HN 0.256 nan 8.210 nan 0.000 0.417 55 D N 1.080 121.435 120.400 -0.075 0.000 2.144 55 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 55 D C 2.127 178.409 176.300 -0.030 0.000 0.984 55 D CA 1.194 55.166 54.000 -0.046 0.000 0.834 55 D CB -0.052 40.724 40.800 -0.040 0.000 0.955 55 D HN 0.527 nan 8.370 nan 0.000 0.465 56 I N -3.538 117.018 120.570 -0.024 0.000 3.603 56 I HA 0.268 4.438 4.170 -0.000 0.000 0.297 56 I C 1.052 177.160 176.117 -0.015 0.000 1.269 56 I CA 0.656 61.949 61.300 -0.012 0.000 1.361 56 I CB 0.042 38.043 38.000 0.001 0.000 1.063 56 I HN 0.001 nan 8.210 nan 0.000 0.448 57 G N 2.105 110.890 108.800 -0.025 0.000 2.204 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G C -0.575 174.296 174.900 -0.049 0.000 1.062 57 G CA 0.357 45.437 45.100 -0.033 0.000 0.798 57 G HN 0.580 nan 8.290 nan 0.000 0.496 58 D N 0.234 120.600 120.400 -0.057 0.000 2.492 58 D HA 0.478 5.118 4.640 -0.000 0.000 0.248 58 D C 0.706 176.860 176.300 -0.244 0.000 1.101 58 D CA -0.347 53.597 54.000 -0.093 0.000 0.840 58 D CB 1.162 41.958 40.800 -0.006 0.000 1.209 58 D HN 0.126 nan 8.370 nan 0.000 0.524 59 D N 1.261 121.438 120.400 -0.372 0.000 2.368 59 D HA 0.004 4.644 4.640 -0.000 0.000 0.218 59 D C 1.042 177.072 176.300 -0.449 0.000 1.112 59 D CA -0.060 53.479 54.000 -0.768 0.000 0.834 59 D CB 0.108 40.588 40.800 -0.533 0.000 0.953 59 D HN 0.207 nan 8.370 nan 0.000 0.505 60 T N -0.096 114.254 114.554 -0.340 0.000 2.720 60 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 60 T C 0.608 174.989 174.700 -0.533 0.000 1.037 60 T CA 1.307 63.122 62.100 -0.474 0.000 1.144 60 T CB -0.369 68.087 68.868 -0.686 0.000 0.864 60 T HN 0.310 nan 8.240 nan 0.000 0.444 61 Y N 0.243 120.583 120.300 0.067 0.000 2.493 61 Y HA 0.272 4.822 4.550 -0.000 0.000 0.275 61 Y C 0.923 177.008 175.900 0.309 0.000 1.183 61 Y CA -0.921 57.276 58.100 0.163 0.000 1.258 61 Y CB -0.678 37.876 38.460 0.157 0.000 1.108 61 Y HN 0.362 nan 8.280 nan 0.000 0.521 62 H N 0.197 119.389 119.070 0.205 0.000 2.815 62 H HA 0.456 5.012 4.556 -0.000 0.000 0.350 62 H C 0.714 176.141 175.328 0.165 0.000 1.080 62 H CA 0.290 56.477 56.048 0.232 0.000 1.433 62 H CB 0.821 30.716 29.762 0.221 0.000 1.432 62 H HN 0.471 nan 8.280 nan 0.000 0.592 63 G N 1.457 110.433 108.800 0.293 0.000 2.356 63 G HA2 0.176 4.136 3.960 -0.000 0.000 0.300 63 G HA3 0.176 4.136 3.960 -0.000 0.000 0.300 63 G C -1.844 173.198 174.900 0.237 0.000 1.331 63 G CA -0.805 44.386 45.100 0.151 0.000 0.905 63 G HN 0.921 nan 8.290 nan 0.000 0.587 64 H N -1.293 117.856 119.070 0.133 0.000 2.950 64 H HA 0.687 5.243 4.556 -0.000 0.000 0.307 64 H C -1.979 173.374 175.328 0.041 0.000 1.403 64 H CA -0.342 55.749 56.048 0.073 0.000 1.145 64 H CB 1.554 31.267 29.762 -0.081 0.000 1.844 64 H HN 0.758 nan 8.280 nan 0.000 0.515 65 D N 0.508 121.063 120.400 0.259 0.000 2.819 65 D HA 0.344 4.984 4.640 -0.000 0.000 0.232 65 D C -1.299 175.085 176.300 0.140 0.000 1.160 65 D CA -0.613 53.465 54.000 0.130 0.000 0.858 65 D CB 2.252 43.075 40.800 0.040 0.000 1.610 65 D HN 0.326 nan 8.370 nan 0.000 0.481 66 D N 0.873 121.233 120.400 -0.067 0.000 2.185 66 D HA 0.471 5.111 4.640 -0.000 0.000 0.247 66 D C -1.051 175.120 176.300 -0.216 0.000 1.027 66 D CA -0.171 53.837 54.000 0.014 0.000 0.861 66 D CB 0.913 41.715 40.800 0.003 0.000 1.202 66 D HN 0.374 nan 8.370 nan 0.000 0.453 67 W N 1.630 123.035 121.300 0.175 0.000 2.839 67 W HA 0.362 5.022 4.660 -0.000 0.000 0.334 67 W C -0.527 176.031 176.519 0.064 0.000 1.064 67 W CA -1.068 56.351 57.345 0.123 0.000 1.236 67 W CB 0.914 30.412 29.460 0.064 0.000 1.405 67 W HN 0.125 nan 8.180 nan 0.000 0.478 68 L N 4.154 125.473 121.223 0.160 0.000 2.462 68 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 68 L C 0.648 177.530 176.870 0.018 0.000 1.166 68 L CA 0.849 55.612 54.840 -0.128 0.000 0.880 68 L CB 0.517 42.534 42.059 -0.070 0.000 1.142 68 L HN 0.696 nan 8.230 nan 0.000 0.473 69 M N 4.281 123.867 119.600 -0.024 0.000 2.561 69 M HA 0.101 4.581 4.480 -0.000 0.000 0.238 69 M C -0.855 175.251 176.300 -0.324 0.000 1.131 69 M CA 0.355 55.574 55.300 -0.136 0.000 1.046 69 M CB -0.078 32.392 32.600 -0.216 0.000 1.532 69 M HN 0.478 nan 8.290 nan 0.000 0.497 70 Y N -1.699 118.576 120.300 -0.042 0.000 2.549 70 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 70 Y C 0.906 176.805 175.900 -0.003 0.000 1.053 70 Y CA -0.780 57.307 58.100 -0.021 0.000 1.105 70 Y CB 1.113 39.554 38.460 -0.032 0.000 1.258 70 Y HN -0.099 nan 8.280 nan 0.000 0.478 71 A N -0.280 122.633 122.820 0.155 0.000 1.975 71 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 71 A C 0.350 177.986 177.584 0.088 0.000 1.170 71 A CA 0.931 53.027 52.037 0.099 0.000 0.656 71 A CB -0.085 18.962 19.000 0.078 0.000 0.821 71 A HN 0.687 nan 8.150 nan 0.000 0.449 72 D N 0.467 120.927 120.400 0.099 0.000 2.303 72 D HA 0.396 5.036 4.640 -0.000 0.000 0.236 72 D C 0.099 176.420 176.300 0.035 0.000 1.068 72 D CA 0.136 54.169 54.000 0.055 0.000 0.830 72 D CB 1.605 42.428 40.800 0.039 0.000 1.109 72 D HN 0.330 nan 8.370 nan 0.000 0.496 73 S N 0.000 115.714 115.700 0.023 0.000 2.498 73 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 73 S CA 0.000 58.205 58.200 0.008 0.000 1.107 73 S CB 0.000 63.211 63.200 0.019 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517