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 3lph_1_A DATA FIRST_RESID 9 DATA SEQUENCE DEDSLKAVRL IKFLYQSNPP PNPEGTRQAR RNRRRRWRER QRQIHSISER DATA SEQUENCE IRSTYLGRSA EP 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.304 176.300 0.006 0.000 2.045 9 D CA 0.000 54.011 54.000 0.019 0.000 0.868 9 D CB 0.000 40.808 40.800 0.013 0.000 0.688 10 E N 0.591 120.790 120.200 -0.003 0.000 2.307 10 E HA 0.099 4.449 4.350 0.001 0.000 0.195 10 E C 1.600 178.170 176.600 -0.051 0.000 0.975 10 E CA 0.975 57.361 56.400 -0.023 0.000 0.878 10 E CB -0.461 29.224 29.700 -0.024 0.000 0.845 10 E HN 0.390 nan 8.360 nan 0.000 0.488 11 D N 0.558 120.926 120.400 -0.053 0.000 2.218 11 D HA -0.077 4.563 4.640 0.001 0.000 0.204 11 D C 2.083 178.296 176.300 -0.145 0.000 0.976 11 D CA 1.432 55.344 54.000 -0.148 0.000 0.853 11 D CB -0.055 40.691 40.800 -0.089 0.000 0.939 11 D HN 0.365 nan 8.370 nan 0.000 0.481 12 S N 0.446 116.130 115.700 -0.027 0.000 2.383 12 S HA -0.112 4.358 4.470 0.001 0.000 0.227 12 S C 1.814 176.403 174.600 -0.017 0.000 1.026 12 S CA 0.296 58.501 58.200 0.009 0.000 0.981 12 S CB -0.093 63.129 63.200 0.037 0.000 0.818 12 S HN 0.147 nan 8.310 nan 0.000 0.472 13 L N 1.950 123.154 121.223 -0.030 0.000 2.027 13 L HA 0.013 4.354 4.340 0.001 0.000 0.206 13 L C 2.011 178.853 176.870 -0.048 0.000 1.074 13 L CA 1.754 56.577 54.840 -0.028 0.000 0.745 13 L CB -0.588 41.455 42.059 -0.026 0.000 0.898 13 L HN 0.121 nan 8.230 nan 0.000 0.433 14 K N -0.757 119.590 120.400 -0.088 0.000 2.063 14 K HA -0.177 4.144 4.320 0.001 0.000 0.208 14 K C 2.065 178.602 176.600 -0.106 0.000 1.048 14 K CA 1.466 57.685 56.287 -0.114 0.000 0.928 14 K CB -0.437 31.962 32.500 -0.168 0.000 0.713 14 K HN 0.441 nan 8.250 nan 0.000 0.442 15 A N 1.298 124.042 122.820 -0.127 0.000 1.902 15 A HA -0.154 4.166 4.320 0.001 0.000 0.217 15 A C 2.434 180.028 177.584 0.017 0.000 1.181 15 A CA 1.986 53.984 52.037 -0.065 0.000 0.623 15 A CB -0.926 18.061 19.000 -0.022 0.000 0.818 15 A HN 0.225 nan 8.150 nan 0.000 0.443 16 V N -1.965 117.962 119.914 0.022 0.000 2.427 16 V HA -0.194 3.927 4.120 0.001 0.000 0.248 16 V C 2.199 178.330 176.094 0.061 0.000 1.051 16 V CA 1.963 64.292 62.300 0.049 0.000 1.048 16 V CB -0.954 30.893 31.823 0.039 0.000 0.666 16 V HN 0.519 nan 8.190 nan 0.000 0.456 17 R N -0.087 120.434 120.500 0.035 0.000 2.073 17 R HA 0.057 4.398 4.340 0.001 0.000 0.229 17 R C 2.317 178.670 176.300 0.090 0.000 1.120 17 R CA 1.520 57.649 56.100 0.049 0.000 0.967 17 R CB -0.657 29.641 30.300 -0.003 0.000 0.862 17 R HN 0.500 nan 8.270 nan 0.000 0.436 18 L N 1.526 122.778 121.223 0.049 0.000 2.012 18 L HA -0.162 4.178 4.340 0.001 0.000 0.210 18 L C 2.006 178.965 176.870 0.149 0.000 1.073 18 L CA 1.696 56.586 54.840 0.083 0.000 0.748 18 L CB -0.368 41.702 42.059 0.019 0.000 0.891 18 L HN 0.126 nan 8.230 nan 0.000 0.431 19 I N -0.856 119.792 120.570 0.129 0.000 2.142 19 I HA -0.320 3.850 4.170 0.001 0.000 0.240 19 I C 2.452 178.728 176.117 0.265 0.000 1.078 19 I CA 1.185 62.588 61.300 0.171 0.000 1.343 19 I CB -0.399 37.718 38.000 0.196 0.000 1.046 19 I HN 0.191 nan 8.210 nan 0.000 0.405 20 K N 0.736 121.275 120.400 0.232 0.000 2.015 20 K HA -0.254 4.066 4.320 0.001 0.000 0.216 20 K C 1.950 178.695 176.600 0.241 0.000 1.052 20 K CA 1.928 58.352 56.287 0.229 0.000 0.937 20 K CB -0.842 31.758 32.500 0.167 0.000 0.719 20 K HN 0.227 nan 8.250 nan 0.000 0.446 21 F N 0.740 120.733 119.950 0.071 0.000 2.216 21 F HA -0.092 4.435 4.527 0.000 0.000 0.300 21 F C 1.554 177.365 175.800 0.018 0.000 1.085 21 F CA 1.090 59.114 58.000 0.040 0.000 1.326 21 F CB -0.055 38.953 39.000 0.013 0.000 1.027 21 F HN -0.055 nan 8.300 nan 0.000 0.497 22 L N -1.052 120.193 121.223 0.037 0.000 2.017 22 L HA -0.276 4.064 4.340 0.001 0.000 0.208 22 L C 2.327 179.035 176.870 -0.270 0.000 1.073 22 L CA 1.592 56.330 54.840 -0.171 0.000 0.745 22 L CB -1.032 40.881 42.059 -0.244 0.000 0.894 22 L HN 0.128 nan 8.230 nan 0.000 0.432 23 Y N 0.034 120.295 120.300 -0.066 0.000 2.242 23 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 23 Y C 2.738 178.594 175.900 -0.074 0.000 1.137 23 Y CA 1.076 59.141 58.100 -0.058 0.000 1.181 23 Y CB -0.402 38.059 38.460 0.002 0.000 0.989 23 Y HN 0.233 nan 8.280 nan 0.000 0.527 24 Q N -0.566 119.250 119.800 0.026 0.000 2.297 24 Q HA -0.111 4.230 4.340 0.001 0.000 0.204 24 Q C 2.021 177.927 176.000 -0.156 0.000 0.962 24 Q CA 1.365 57.138 55.803 -0.050 0.000 0.879 24 Q CB -0.214 28.482 28.738 -0.070 0.000 0.947 24 Q HN 0.491 nan 8.270 nan 0.000 0.462 25 S N -0.251 115.274 115.700 -0.292 0.000 2.593 25 S HA 0.024 4.495 4.470 0.001 0.000 0.217 25 S C 0.577 175.094 174.600 -0.138 0.000 0.966 25 S CA -0.012 58.001 58.200 -0.312 0.000 0.914 25 S CB 0.131 63.035 63.200 -0.495 0.000 0.776 25 S HN 0.127 nan 8.310 nan 0.000 0.523 26 N N 2.472 121.136 118.700 -0.059 0.000 2.757 26 N HA 0.440 5.181 4.740 0.001 0.000 0.296 26 N C -3.203 172.448 175.510 0.235 0.000 1.874 26 N CA -1.920 51.150 53.050 0.034 0.000 0.885 26 N CB 0.728 39.157 38.487 -0.097 0.000 1.242 26 N HN 0.146 nan 8.380 nan 0.000 0.488 27 P HA 0.250 nan 4.420 nan 0.000 0.272 27 P C -2.574 174.833 177.300 0.178 0.000 1.223 27 P CA -0.918 62.280 63.100 0.163 0.000 0.784 27 P CB -0.013 31.723 31.700 0.060 0.000 0.923 28 P HA 0.132 nan 4.420 nan 0.000 0.269 28 P C -2.196 174.967 177.300 -0.229 0.000 1.215 28 P CA -0.947 61.868 63.100 -0.475 0.000 0.780 28 P CB -1.091 30.304 31.700 -0.508 0.000 0.898 29 P HA 0.074 nan 4.420 nan 0.000 0.271 29 P C -0.619 176.619 177.300 -0.103 0.000 1.218 29 P CA 0.014 63.057 63.100 -0.095 0.000 0.780 29 P CB 0.422 32.084 31.700 -0.063 0.000 0.901 30 N N 2.655 121.320 118.700 -0.060 0.000 2.470 30 N HA 0.186 4.926 4.740 0.001 0.000 0.268 30 N C -2.210 173.270 175.510 -0.050 0.000 1.136 30 N CA -1.209 51.809 53.050 -0.054 0.000 0.961 30 N CB -0.735 37.732 38.487 -0.034 0.000 1.067 30 N HN 0.252 nan 8.380 nan 0.000 0.468 31 P HA 0.085 nan 4.420 nan 0.000 0.265 31 P C -0.164 177.117 177.300 -0.032 0.000 1.222 31 P CA 0.548 63.619 63.100 -0.047 0.000 0.767 31 P CB 0.506 32.176 31.700 -0.051 0.000 0.801 32 E N 2.909 123.094 120.200 -0.025 0.000 2.401 32 E HA 0.461 4.811 4.350 0.001 0.000 0.283 32 E C -0.473 176.119 176.600 -0.013 0.000 1.053 32 E CA -0.017 56.372 56.400 -0.018 0.000 0.842 32 E CB 1.416 31.107 29.700 -0.016 0.000 1.222 32 E HN 0.576 nan 8.360 nan 0.000 0.429 33 G N 1.686 110.479 108.800 -0.010 0.000 2.582 33 G HA2 -0.137 3.823 3.960 0.001 0.000 0.222 33 G HA3 -0.137 3.823 3.960 0.001 0.000 0.222 33 G C -0.058 174.838 174.900 -0.007 0.000 1.311 33 G CA -0.055 45.041 45.100 -0.007 0.000 0.915 33 G HN 1.166 nan 8.290 nan 0.000 0.528 34 T N -1.738 112.813 114.554 -0.004 0.000 2.766 34 T HA 0.435 4.786 4.350 0.001 0.000 0.295 34 T C 1.625 176.322 174.700 -0.004 0.000 1.024 34 T CA 0.855 62.953 62.100 -0.004 0.000 1.018 34 T CB 1.302 70.169 68.868 -0.002 0.000 1.002 34 T HN 0.937 nan 8.240 nan 0.000 0.532 35 R N 0.160 120.657 120.500 -0.004 0.000 2.103 35 R HA -0.196 4.144 4.340 0.001 0.000 0.242 35 R C 2.602 178.902 176.300 -0.001 0.000 1.142 35 R CA 2.087 58.185 56.100 -0.003 0.000 0.960 35 R CB -0.403 29.896 30.300 -0.002 0.000 0.858 35 R HN 0.914 nan 8.270 nan 0.000 0.439 36 Q N -0.416 119.385 119.800 0.001 0.000 2.084 36 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 36 Q C 1.858 177.861 176.000 0.005 0.000 0.978 36 Q CA 1.664 57.469 55.803 0.004 0.000 0.844 36 Q CB -0.100 28.641 28.738 0.004 0.000 0.898 36 Q HN 0.446 nan 8.270 nan 0.000 0.426 37 A N 1.146 123.968 122.820 0.003 0.000 1.873 37 A HA -0.179 4.141 4.320 0.001 0.000 0.215 37 A C 2.091 179.677 177.584 0.004 0.000 1.186 37 A CA 1.440 53.480 52.037 0.004 0.000 0.616 37 A CB -0.483 18.518 19.000 0.002 0.000 0.823 37 A HN 0.397 nan 8.150 nan 0.000 0.442 38 R N -0.589 119.910 120.500 -0.002 0.000 2.091 38 R HA -0.114 4.227 4.340 0.001 0.000 0.238 38 R C 2.446 178.746 176.300 -0.001 0.000 1.136 38 R CA 1.750 57.845 56.100 -0.008 0.000 0.959 38 R CB -0.303 29.988 30.300 -0.016 0.000 0.856 38 R HN 0.496 nan 8.270 nan 0.000 0.437 39 R N 0.098 120.601 120.500 0.005 0.000 2.075 39 R HA -0.032 4.308 4.340 0.001 0.000 0.232 39 R C 1.967 178.283 176.300 0.026 0.000 1.126 39 R CA 1.195 57.304 56.100 0.014 0.000 0.963 39 R CB -0.260 30.048 30.300 0.013 0.000 0.858 39 R HN 0.213 nan 8.270 nan 0.000 0.435 40 N N 0.820 119.534 118.700 0.023 0.000 2.069 40 N HA -0.145 4.595 4.740 0.001 0.000 0.191 40 N C 1.696 177.231 175.510 0.042 0.000 1.031 40 N CA 1.335 54.402 53.050 0.029 0.000 0.852 40 N CB -0.139 38.360 38.487 0.020 0.000 1.018 40 N HN 0.219 nan 8.380 nan 0.000 0.423 41 R N 0.485 121.008 120.500 0.038 0.000 2.092 41 R HA 0.055 4.396 4.340 0.001 0.000 0.231 41 R C 2.209 178.569 176.300 0.099 0.000 1.119 41 R CA 0.788 56.922 56.100 0.056 0.000 0.970 41 R CB -0.124 30.193 30.300 0.029 0.000 0.864 41 R HN 0.235 nan 8.270 nan 0.000 0.440 42 R N 0.280 120.825 120.500 0.075 0.000 2.090 42 R HA -0.052 4.288 4.340 0.001 0.000 0.228 42 R C 2.372 178.788 176.300 0.193 0.000 1.110 42 R CA 0.903 57.074 56.100 0.118 0.000 0.973 42 R CB -0.140 30.184 30.300 0.039 0.000 0.869 42 R HN 0.142 nan 8.270 nan 0.000 0.440 43 R N 0.832 121.404 120.500 0.119 0.000 2.081 43 R HA -0.111 4.229 4.340 0.001 0.000 0.235 43 R C 2.083 178.441 176.300 0.097 0.000 1.131 43 R CA 1.423 57.583 56.100 0.100 0.000 0.960 43 R CB 0.030 30.365 30.300 0.059 0.000 0.856 43 R HN 0.131 nan 8.270 nan 0.000 0.436 44 R N -0.872 119.687 120.500 0.097 0.000 2.075 44 R HA -0.178 4.162 4.340 0.001 0.000 0.232 44 R C 2.012 178.362 176.300 0.083 0.000 1.126 44 R CA 1.652 57.793 56.100 0.069 0.000 0.963 44 R CB -0.508 29.828 30.300 0.061 0.000 0.858 44 R HN 0.363 nan 8.270 nan 0.000 0.435 45 W N 2.126 123.412 121.300 -0.023 0.000 2.318 45 W HA -0.210 4.450 4.660 0.000 0.000 0.313 45 W C 2.007 178.505 176.519 -0.035 0.000 1.221 45 W CA 1.474 58.802 57.345 -0.029 0.000 1.266 45 W CB -0.065 29.382 29.460 -0.021 0.000 1.150 45 W HN -0.097 nan 8.180 nan 0.000 0.496 46 R N 0.082 120.648 120.500 0.111 0.000 2.081 46 R HA -0.169 4.171 4.340 0.001 0.000 0.235 46 R C 2.084 178.249 176.300 -0.225 0.000 1.131 46 R CA 1.975 58.006 56.100 -0.115 0.000 0.960 46 R CB -0.634 29.741 30.300 0.127 0.000 0.856 46 R HN 0.380 nan 8.270 nan 0.000 0.436 47 E N 0.184 120.310 120.200 -0.123 0.000 2.077 47 E HA -0.190 4.160 4.350 0.001 0.000 0.193 47 E C 2.154 178.636 176.600 -0.198 0.000 0.989 47 E CA 0.998 57.326 56.400 -0.119 0.000 0.800 47 E CB -0.072 29.591 29.700 -0.061 0.000 0.746 47 E HN 0.243 nan 8.360 nan 0.000 0.452 48 R N 0.427 120.777 120.500 -0.251 0.000 2.081 48 R HA -0.125 4.216 4.340 0.001 0.000 0.235 48 R C 2.484 178.517 176.300 -0.445 0.000 1.131 48 R CA 1.059 56.979 56.100 -0.299 0.000 0.960 48 R CB 0.010 30.146 30.300 -0.274 0.000 0.856 48 R HN 0.144 nan 8.270 nan 0.000 0.436 49 Q N 0.273 119.671 119.800 -0.671 0.000 2.096 49 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 49 Q C 2.064 177.602 176.000 -0.771 0.000 0.982 49 Q CA 1.568 56.886 55.803 -0.809 0.000 0.850 49 Q CB -0.114 27.988 28.738 -1.061 0.000 0.901 49 Q HN 0.356 nan 8.270 nan 0.000 0.422 50 R N 0.172 120.397 120.500 -0.459 0.000 2.075 50 R HA -0.095 4.245 4.340 0.001 0.000 0.232 50 R C 2.378 178.580 176.300 -0.163 0.000 1.126 50 R CA 1.014 56.980 56.100 -0.224 0.000 0.963 50 R CB -0.154 30.093 30.300 -0.087 0.000 0.858 50 R HN 0.399 nan 8.270 nan 0.000 0.435 51 Q N 0.580 120.265 119.800 -0.192 0.000 2.061 51 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 51 Q C 2.210 178.108 176.000 -0.170 0.000 0.984 51 Q CA 1.457 57.172 55.803 -0.145 0.000 0.846 51 Q CB -0.200 28.453 28.738 -0.143 0.000 0.902 51 Q HN 0.394 nan 8.270 nan 0.000 0.421 52 I N 0.250 120.643 120.570 -0.295 0.000 2.361 52 I HA -0.285 3.885 4.170 0.001 0.000 0.251 52 I C 2.120 178.101 176.117 -0.225 0.000 1.133 52 I CA 0.894 61.972 61.300 -0.369 0.000 1.413 52 I CB -0.341 37.289 38.000 -0.616 0.000 1.073 52 I HN 0.270 nan 8.210 nan 0.000 0.424 53 H N 0.537 119.532 119.070 -0.125 0.000 2.299 53 H HA -0.109 4.447 4.556 0.000 0.000 0.302 53 H C 2.654 177.976 175.328 -0.011 0.000 1.078 53 H CA 1.820 57.864 56.048 -0.006 0.000 1.323 53 H CB -0.731 29.041 29.762 0.017 0.000 1.381 53 H HN 0.358 nan 8.280 nan 0.000 0.498 54 S N 0.550 116.312 115.700 0.103 0.000 2.368 54 S HA -0.105 4.366 4.470 0.001 0.000 0.225 54 S C 2.371 176.989 174.600 0.031 0.000 1.030 54 S CA 1.144 59.375 58.200 0.052 0.000 0.999 54 S CB -0.767 62.448 63.200 0.024 0.000 0.844 54 S HN 0.294 nan 8.310 nan 0.000 0.459 55 I N 1.904 122.476 120.570 0.003 0.000 2.127 55 I HA -0.212 3.958 4.170 0.001 0.000 0.241 55 I C 2.852 178.986 176.117 0.029 0.000 1.075 55 I CA 1.587 62.888 61.300 0.001 0.000 1.334 55 I CB -0.719 37.258 38.000 -0.038 0.000 1.040 55 I HN 0.326 nan 8.210 nan 0.000 0.405 56 S N 0.251 115.971 115.700 0.034 0.000 2.359 56 S HA -0.198 4.273 4.470 0.001 0.000 0.224 56 S C 1.893 176.549 174.600 0.093 0.000 1.035 56 S CA 1.300 59.551 58.200 0.085 0.000 1.018 56 S CB -0.295 63.002 63.200 0.162 0.000 0.876 56 S HN 0.401 nan 8.310 nan 0.000 0.448 57 E N 0.961 121.210 120.200 0.081 0.000 2.085 57 E HA -0.158 4.192 4.350 0.001 0.000 0.194 57 E C 2.166 178.792 176.600 0.042 0.000 0.994 57 E CA 0.897 57.330 56.400 0.056 0.000 0.801 57 E CB -0.307 29.417 29.700 0.041 0.000 0.743 57 E HN 0.442 nan 8.360 nan 0.000 0.453 58 R N 0.309 120.832 120.500 0.039 0.000 2.081 58 R HA -0.111 4.230 4.340 0.001 0.000 0.235 58 R C 2.284 178.609 176.300 0.042 0.000 1.131 58 R CA 1.049 57.164 56.100 0.026 0.000 0.960 58 R CB -0.055 30.259 30.300 0.024 0.000 0.856 58 R HN 0.075 nan 8.270 nan 0.000 0.436 59 I N 0.769 121.396 120.570 0.094 0.000 2.202 59 I HA -0.212 3.959 4.170 0.001 0.000 0.242 59 I C 2.345 178.560 176.117 0.163 0.000 1.091 59 I CA 1.395 62.807 61.300 0.186 0.000 1.368 59 I CB -1.125 36.988 38.000 0.190 0.000 1.058 59 I HN 0.246 nan 8.210 nan 0.000 0.410 60 R N 0.315 120.881 120.500 0.110 0.000 2.083 60 R HA -0.177 4.163 4.340 0.001 0.000 0.237 60 R C 2.482 178.809 176.300 0.045 0.000 1.137 60 R CA 1.866 58.017 56.100 0.086 0.000 0.951 60 R CB -0.462 29.879 30.300 0.068 0.000 0.851 60 R HN 0.262 nan 8.270 nan 0.000 0.434 61 S N -0.679 115.031 115.700 0.016 0.000 2.447 61 S HA -0.090 4.380 4.470 0.001 0.000 0.233 61 S C 1.559 176.114 174.600 -0.075 0.000 1.006 61 S CA 1.561 59.749 58.200 -0.021 0.000 0.957 61 S CB 0.037 63.224 63.200 -0.022 0.000 0.773 61 S HN 0.322 nan 8.310 nan 0.000 0.507 62 T N -0.604 113.871 114.554 -0.132 0.000 3.033 62 T HA 0.216 4.567 4.350 0.001 0.000 0.248 62 T C 0.721 175.147 174.700 -0.457 0.000 1.040 62 T CA 0.617 62.494 62.100 -0.371 0.000 1.133 62 T CB -0.118 68.378 68.868 -0.620 0.000 0.895 62 T HN 0.565 nan 8.240 nan 0.000 0.465 63 Y N -0.295 120.011 120.300 0.010 0.000 2.432 63 Y HA 0.516 5.066 4.550 0.001 0.000 0.252 63 Y C 0.822 176.729 175.900 0.012 0.000 1.097 63 Y CA -0.467 57.639 58.100 0.010 0.000 1.250 63 Y CB 0.671 39.137 38.460 0.011 0.000 1.245 63 Y HN 0.031 nan 8.280 nan 0.000 0.522 64 L N -2.488 118.814 121.223 0.131 0.000 2.794 64 L HA 0.510 4.850 4.340 0.001 0.000 0.247 64 L C 1.879 178.780 176.870 0.051 0.000 1.765 64 L CA -0.167 54.728 54.840 0.092 0.000 1.880 64 L CB -0.344 41.773 42.059 0.095 0.000 2.151 64 L HN -0.085 nan 8.230 nan 0.000 0.571 65 G N -0.677 108.149 108.800 0.042 0.000 2.442 65 G HA2 -0.249 3.711 3.960 0.001 0.000 0.219 65 G HA3 -0.249 3.711 3.960 0.001 0.000 0.219 65 G C 1.590 176.500 174.900 0.018 0.000 1.141 65 G CA 1.209 46.325 45.100 0.027 0.000 0.763 65 G HN 0.533 nan 8.290 nan 0.000 0.554 66 R N 0.906 121.417 120.500 0.018 0.000 2.307 66 R HA 0.220 4.560 4.340 0.001 0.000 0.199 66 R C 2.607 178.905 176.300 -0.003 0.000 1.000 66 R CA 1.631 57.736 56.100 0.008 0.000 1.023 66 R CB -1.073 29.233 30.300 0.010 0.000 0.908 66 R HN 0.661 nan 8.270 nan 0.000 0.473 67 S N -0.982 114.716 115.700 -0.004 0.000 2.453 67 S HA 0.189 4.660 4.470 0.001 0.000 0.231 67 S C 2.274 176.864 174.600 -0.016 0.000 1.005 67 S CA 0.777 58.964 58.200 -0.022 0.000 0.949 67 S CB 0.104 63.286 63.200 -0.030 0.000 0.774 67 S HN 0.677 nan 8.310 nan 0.000 0.510 68 A N 1.528 124.345 122.820 -0.006 0.000 2.021 68 A HA 0.181 4.502 4.320 0.001 0.000 0.216 68 A C 1.107 178.687 177.584 -0.006 0.000 1.163 68 A CA 0.222 52.256 52.037 -0.004 0.000 0.676 68 A CB -0.498 18.502 19.000 0.001 0.000 0.818 68 A HN 0.695 nan 8.150 nan 0.000 0.453 69 E N 1.490 121.687 120.200 -0.006 0.000 2.529 69 E HA 0.131 4.481 4.350 0.001 0.000 0.259 69 E C -1.891 174.703 176.600 -0.009 0.000 0.966 69 E CA -1.287 55.109 56.400 -0.006 0.000 0.937 69 E CB 0.325 30.021 29.700 -0.005 0.000 0.923 69 E HN 0.253 nan 8.360 nan 0.000 0.468 70 P HA 0.000 nan 4.420 nan 0.000 0.000 70 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 70 P CB 0.000 31.696 31.700 -0.007 0.000 0.000