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 1xwr_1_D DATA FIRST_RESID 4 DATA SEQUENCE ANKRNEALRI ESALLNKIAM LGTEKTAEAV GVDKSQISRW KRDWIPKFSM DATA SEQUENCE LLAVLEWGVV DDDMARLARQ VAAILTN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.000 4 A C 0.000 177.590 177.584 0.010 0.000 0.000 4 A CA 0.000 52.042 52.037 0.009 0.000 0.000 4 A CB 0.000 19.004 19.000 0.007 0.000 0.000 5 N N -1.966 116.742 118.700 0.012 0.000 3.593 5 N HA 0.329 5.069 4.740 -0.000 0.000 0.357 5 N C 0.046 175.567 175.510 0.017 0.000 1.518 5 N CA 0.012 53.070 53.050 0.013 0.000 0.823 5 N CB 0.159 38.652 38.487 0.010 0.000 2.346 5 N HN -0.170 nan 8.380 nan 0.000 0.521 6 K N 0.020 120.430 120.400 0.017 0.000 2.244 6 K HA 0.325 4.645 4.320 -0.000 0.000 0.200 6 K C 1.577 178.188 176.600 0.019 0.000 1.052 6 K CA 0.505 56.805 56.287 0.023 0.000 0.980 6 K CB -0.181 32.333 32.500 0.023 0.000 0.838 6 K HN 0.336 nan 8.250 nan 0.000 0.481 7 R N 1.564 122.071 120.500 0.012 0.000 2.117 7 R HA -0.064 4.276 4.340 -0.000 0.000 0.243 7 R C 1.394 177.700 176.300 0.011 0.000 1.143 7 R CA 1.804 57.908 56.100 0.007 0.000 0.968 7 R CB -0.638 29.663 30.300 0.001 0.000 0.863 7 R HN 0.236 nan 8.270 nan 0.000 0.444 8 N N 0.713 119.421 118.700 0.013 0.000 2.028 8 N HA -0.158 4.582 4.740 -0.000 0.000 0.194 8 N C 1.517 177.040 175.510 0.022 0.000 1.050 8 N CA 1.367 54.426 53.050 0.015 0.000 0.848 8 N CB -0.577 37.919 38.487 0.015 0.000 1.038 8 N HN 0.211 nan 8.380 nan 0.000 0.423 9 E N 1.173 121.389 120.200 0.027 0.000 2.136 9 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 9 E C 1.846 178.472 176.600 0.043 0.000 1.019 9 E CA 1.266 57.689 56.400 0.038 0.000 0.819 9 E CB -0.379 29.347 29.700 0.044 0.000 0.739 9 E HN 0.371 nan 8.360 nan 0.000 0.458 10 A N 0.730 123.571 122.820 0.036 0.000 1.908 10 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 10 A C 2.461 180.063 177.584 0.031 0.000 1.181 10 A CA 1.378 53.435 52.037 0.035 0.000 0.627 10 A CB -0.700 18.314 19.000 0.022 0.000 0.818 10 A HN 0.215 nan 8.150 nan 0.000 0.445 11 L N -1.324 119.912 121.223 0.023 0.000 1.994 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 11 L C 2.818 179.705 176.870 0.028 0.000 1.071 11 L CA 1.488 56.340 54.840 0.020 0.000 0.745 11 L CB -0.562 41.506 42.059 0.014 0.000 0.892 11 L HN 0.335 nan 8.230 nan 0.000 0.431 12 R N 0.540 121.059 120.500 0.031 0.000 2.139 12 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 12 R C 2.074 178.401 176.300 0.045 0.000 1.145 12 R CA 1.661 57.782 56.100 0.035 0.000 0.976 12 R CB -0.419 29.902 30.300 0.036 0.000 0.866 12 R HN 0.419 nan 8.270 nan 0.000 0.449 13 I N -0.280 120.321 120.570 0.052 0.000 2.400 13 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 13 I C 2.483 178.634 176.117 0.056 0.000 1.109 13 I CA 0.621 61.958 61.300 0.062 0.000 1.425 13 I CB -0.247 37.797 38.000 0.073 0.000 1.094 13 I HN 0.236 nan 8.210 nan 0.000 0.425 14 E N 1.010 121.239 120.200 0.049 0.000 2.058 14 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 14 E C 2.240 178.869 176.600 0.049 0.000 0.997 14 E CA 2.043 58.472 56.400 0.049 0.000 0.801 14 E CB 0.055 29.775 29.700 0.033 0.000 0.746 14 E HN 0.529 nan 8.360 nan 0.000 0.450 15 S N 1.059 116.783 115.700 0.041 0.000 2.398 15 S HA -0.234 4.236 4.470 -0.000 0.000 0.220 15 S C 2.307 176.934 174.600 0.045 0.000 1.038 15 S CA 1.606 59.829 58.200 0.039 0.000 1.080 15 S CB -1.063 62.156 63.200 0.033 0.000 1.039 15 S HN 0.420 nan 8.310 nan 0.000 0.419 16 A N 1.658 124.506 122.820 0.046 0.000 2.001 16 A HA -0.184 4.135 4.320 -0.000 0.000 0.224 16 A C 2.280 179.896 177.584 0.053 0.000 1.203 16 A CA 2.202 54.269 52.037 0.049 0.000 0.667 16 A CB -1.177 17.856 19.000 0.055 0.000 0.823 16 A HN 0.523 nan 8.150 nan 0.000 0.473 17 L N -1.092 120.167 121.223 0.059 0.000 1.993 17 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 17 L C 2.541 179.454 176.870 0.071 0.000 1.074 17 L CA 1.738 56.618 54.840 0.067 0.000 0.746 17 L CB -0.688 41.419 42.059 0.080 0.000 0.896 17 L HN 0.434 nan 8.230 nan 0.000 0.435 18 L N -0.331 120.936 121.223 0.073 0.000 2.051 18 L HA -0.324 4.016 4.340 -0.000 0.000 0.214 18 L C 2.309 179.214 176.870 0.057 0.000 1.076 18 L CA 1.847 56.730 54.840 0.072 0.000 0.758 18 L CB -0.801 41.295 42.059 0.062 0.000 0.890 18 L HN 0.493 nan 8.230 nan 0.000 0.433 19 N N 0.513 119.242 118.700 0.048 0.000 2.007 19 N HA -0.250 4.490 4.740 -0.000 0.000 0.197 19 N C 1.715 177.249 175.510 0.039 0.000 1.050 19 N CA 1.878 54.952 53.050 0.040 0.000 0.856 19 N CB -0.095 38.414 38.487 0.036 0.000 1.050 19 N HN 0.177 nan 8.380 nan 0.000 0.423 20 K N -0.320 120.105 120.400 0.042 0.000 2.283 20 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 20 K C 1.808 178.431 176.600 0.040 0.000 1.048 20 K CA 0.890 57.200 56.287 0.037 0.000 0.948 20 K CB -0.113 32.410 32.500 0.038 0.000 0.742 20 K HN 0.415 nan 8.250 nan 0.000 0.458 21 I N 0.425 121.027 120.570 0.053 0.000 3.001 21 I HA -0.173 3.997 4.170 -0.000 0.000 0.268 21 I C 2.086 178.232 176.117 0.048 0.000 1.267 21 I CA 0.580 61.916 61.300 0.060 0.000 1.472 21 I CB -0.097 37.961 38.000 0.096 0.000 1.089 21 I HN 0.105 nan 8.210 nan 0.000 0.468 22 A N 0.182 123.027 122.820 0.042 0.000 1.999 22 A HA 0.109 4.428 4.320 -0.000 0.000 0.200 22 A C 2.071 179.670 177.584 0.025 0.000 1.363 22 A CA -0.133 51.925 52.037 0.034 0.000 0.844 22 A CB -0.277 18.744 19.000 0.036 0.000 0.954 22 A HN 0.298 nan 8.150 nan 0.000 0.481 23 M N 0.062 119.677 119.600 0.026 0.000 2.771 23 M HA 0.042 4.522 4.480 -0.000 0.000 0.246 23 M C 1.176 177.486 176.300 0.017 0.000 1.054 23 M CA 0.969 56.282 55.300 0.020 0.000 1.068 23 M CB -0.150 32.463 32.600 0.022 0.000 1.452 23 M HN 0.559 nan 8.290 nan 0.000 0.549 24 L N -1.196 120.037 121.223 0.016 0.000 2.663 24 L HA 0.490 4.830 4.340 -0.000 0.000 0.218 24 L C 0.339 177.212 176.870 0.006 0.000 1.043 24 L CA 0.673 55.519 54.840 0.010 0.000 0.876 24 L CB 0.893 42.958 42.059 0.010 0.000 1.263 24 L HN 0.274 nan 8.230 nan 0.000 0.486 25 G N 0.129 108.934 108.800 0.009 0.000 3.014 25 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.683 25 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.683 25 G C 0.130 175.030 174.900 0.000 0.000 1.271 25 G CA -0.142 44.961 45.100 0.005 0.000 0.843 25 G HN 0.283 nan 8.290 nan 0.000 0.612 26 T N -1.343 113.213 114.554 0.004 0.000 3.509 26 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 26 T C 1.102 175.791 174.700 -0.019 0.000 1.076 26 T CA 1.291 63.390 62.100 -0.003 0.000 0.966 26 T CB 0.302 69.177 68.868 0.011 0.000 1.046 26 T HN 0.466 nan 8.240 nan 0.000 0.591 27 E N 0.951 121.139 120.200 -0.021 0.000 2.132 27 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 27 E C 1.897 178.472 176.600 -0.041 0.000 0.951 27 E CA 0.469 56.853 56.400 -0.027 0.000 0.843 27 E CB 0.178 29.866 29.700 -0.019 0.000 0.807 27 E HN 0.344 nan 8.360 nan 0.000 0.467 28 K N 0.355 120.732 120.400 -0.039 0.000 2.044 28 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 28 K C 2.208 178.765 176.600 -0.071 0.000 1.049 28 K CA 0.889 57.146 56.287 -0.049 0.000 0.945 28 K CB -0.928 31.551 32.500 -0.036 0.000 0.724 28 K HN 0.027 nan 8.250 nan 0.000 0.440 29 T N 2.079 116.597 114.554 -0.060 0.000 2.721 29 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 29 T C 1.923 176.531 174.700 -0.153 0.000 1.038 29 T CA 1.820 63.872 62.100 -0.080 0.000 1.145 29 T CB -0.261 68.589 68.868 -0.030 0.000 0.858 29 T HN 0.371 nan 8.240 nan 0.000 0.459 30 A N 1.038 123.782 122.820 -0.127 0.000 1.873 30 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 30 A C 2.216 179.690 177.584 -0.184 0.000 1.186 30 A CA 1.902 53.842 52.037 -0.163 0.000 0.616 30 A CB -0.631 18.309 19.000 -0.099 0.000 0.823 30 A HN 0.650 nan 8.150 nan 0.000 0.442 31 E N 0.026 120.147 120.200 -0.131 0.000 2.007 31 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 31 E C 2.105 178.618 176.600 -0.145 0.000 0.999 31 E CA 1.304 57.633 56.400 -0.119 0.000 0.811 31 E CB -0.403 29.247 29.700 -0.082 0.000 0.762 31 E HN 0.448 nan 8.360 nan 0.000 0.450 32 A N 0.371 123.109 122.820 -0.137 0.000 2.067 32 A HA -0.203 4.117 4.320 -0.000 0.000 0.224 32 A C 2.054 179.524 177.584 -0.191 0.000 1.172 32 A CA 1.963 53.916 52.037 -0.140 0.000 0.662 32 A CB -0.429 18.498 19.000 -0.121 0.000 0.814 32 A HN 0.267 nan 8.150 nan 0.000 0.468 33 V N -1.764 117.978 119.914 -0.287 0.000 3.427 33 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 33 V C 1.536 177.439 176.094 -0.318 0.000 1.412 33 V CA 0.379 62.453 62.300 -0.378 0.000 1.086 33 V CB -0.652 30.698 31.823 -0.789 0.000 0.964 33 V HN 1.116 nan 8.190 nan 0.000 0.439 34 G N 1.258 109.921 108.800 -0.229 0.000 2.258 34 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.274 34 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.274 34 G C 0.109 174.897 174.900 -0.187 0.000 1.021 34 G CA 0.584 45.583 45.100 -0.168 0.000 0.798 34 G HN 0.485 nan 8.290 nan 0.000 0.507 35 V N 0.565 120.319 119.914 -0.266 0.000 2.483 35 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 35 V C 0.639 176.637 176.094 -0.160 0.000 1.035 35 V CA -1.134 61.014 62.300 -0.254 0.000 0.896 35 V CB 1.875 33.407 31.823 -0.485 0.000 0.986 35 V HN 0.403 nan 8.190 nan 0.000 0.447 36 D N 3.026 123.373 120.400 -0.088 0.000 2.449 36 D HA -0.021 4.619 4.640 -0.000 0.000 0.236 36 D C 0.867 177.139 176.300 -0.047 0.000 1.149 36 D CA 0.143 54.112 54.000 -0.052 0.000 0.878 36 D CB 0.994 41.782 40.800 -0.020 0.000 1.198 36 D HN 0.627 nan 8.370 nan 0.000 0.446 37 K N 0.794 121.173 120.400 -0.036 0.000 2.486 37 K HA -0.056 4.264 4.320 -0.000 0.000 0.194 37 K C 1.366 177.967 176.600 0.002 0.000 1.033 37 K CA 0.434 56.707 56.287 -0.023 0.000 1.004 37 K CB 0.077 32.563 32.500 -0.023 0.000 0.798 37 K HN 0.337 nan 8.250 nan 0.000 0.495 38 S N -0.456 115.248 115.700 0.007 0.000 2.710 38 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 38 S C 0.797 175.419 174.600 0.038 0.000 0.948 38 S CA -0.179 58.033 58.200 0.020 0.000 0.949 38 S CB 0.256 63.466 63.200 0.016 0.000 0.778 38 S HN 0.357 nan 8.310 nan 0.000 0.498 39 Q N -0.936 118.893 119.800 0.048 0.000 1.892 39 Q HA 0.334 4.674 4.340 -0.000 0.000 0.200 39 Q C 1.106 177.187 176.000 0.135 0.000 0.726 39 Q CA -0.099 55.759 55.803 0.091 0.000 0.853 39 Q CB -0.280 28.517 28.738 0.097 0.000 1.211 39 Q HN 0.421 nan 8.270 nan 0.000 0.420 40 I N 1.889 122.507 120.570 0.081 0.000 2.300 40 I HA -0.322 3.848 4.170 -0.000 0.000 0.252 40 I C 2.061 178.293 176.117 0.191 0.000 1.119 40 I CA 2.242 63.596 61.300 0.091 0.000 1.384 40 I CB -0.049 37.957 38.000 0.010 0.000 1.062 40 I HN 0.263 nan 8.210 nan 0.000 0.426 41 S N 0.252 116.038 115.700 0.142 0.000 2.387 41 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 41 S C 2.249 176.942 174.600 0.156 0.000 1.026 41 S CA 0.934 59.214 58.200 0.133 0.000 0.972 41 S CB -0.688 62.562 63.200 0.084 0.000 0.814 41 S HN 0.618 nan 8.310 nan 0.000 0.477 42 R N -0.052 120.547 120.500 0.165 0.000 2.062 42 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 42 R C 2.184 178.613 176.300 0.214 0.000 1.136 42 R CA 1.474 57.663 56.100 0.149 0.000 0.948 42 R CB -0.715 29.667 30.300 0.136 0.000 0.845 42 R HN 0.544 nan 8.270 nan 0.000 0.430 43 W N 2.163 123.538 121.300 0.124 0.000 2.304 43 W HA -0.261 4.399 4.660 0.000 0.000 0.315 43 W C 1.797 178.456 176.519 0.233 0.000 1.233 43 W CA 2.360 59.847 57.345 0.236 0.000 1.261 43 W CB -0.047 29.523 29.460 0.183 0.000 1.150 43 W HN 0.092 nan 8.180 nan 0.000 0.494 44 K N -0.435 120.227 120.400 0.435 0.000 2.211 44 K HA -0.243 4.077 4.320 -0.000 0.000 0.204 44 K C 2.197 178.820 176.600 0.038 0.000 1.047 44 K CA 1.622 58.062 56.287 0.255 0.000 0.935 44 K CB -0.386 32.264 32.500 0.250 0.000 0.728 44 K HN 0.253 nan 8.250 nan 0.000 0.452 45 R N 1.111 121.619 120.500 0.012 0.000 2.062 45 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 45 R C 1.309 177.495 176.300 -0.190 0.000 1.125 45 R CA 1.554 57.615 56.100 -0.064 0.000 0.966 45 R CB 0.104 30.382 30.300 -0.036 0.000 0.861 45 R HN 0.160 nan 8.270 nan 0.000 0.433 46 D N -1.225 119.011 120.400 -0.274 0.000 2.269 46 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 46 D C 1.139 176.868 176.300 -0.952 0.000 0.963 46 D CA 1.029 54.686 54.000 -0.571 0.000 0.864 46 D CB 0.061 40.502 40.800 -0.598 0.000 0.936 46 D HN 0.381 nan 8.370 nan 0.000 0.505 47 W N 0.073 120.974 121.300 -0.664 0.000 3.412 47 W HA 0.220 4.880 4.660 -0.000 0.000 0.236 47 W C 2.162 178.298 176.519 -0.639 0.000 1.030 47 W CA -0.497 56.315 57.345 -0.888 0.000 1.850 47 W CB -0.311 28.227 29.460 -1.536 0.000 0.979 47 W HN -0.280 nan 8.180 nan 0.000 0.716 48 I N 1.699 122.142 120.570 -0.212 0.000 2.147 48 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 48 I C -0.729 175.393 176.117 0.009 0.000 1.059 48 I CA 1.985 63.296 61.300 0.018 0.000 1.320 48 I CB -2.431 35.610 38.000 0.069 0.000 1.021 48 I HN -0.087 nan 8.210 nan 0.000 0.415 49 P HA -0.126 nan 4.420 nan 0.000 0.216 49 P C 1.729 178.989 177.300 -0.066 0.000 1.153 49 P CA 1.299 64.362 63.100 -0.061 0.000 0.848 49 P CB -0.020 31.621 31.700 -0.098 0.000 0.787 50 K N -0.567 119.743 120.400 -0.151 0.000 1.978 50 K HA -0.103 4.217 4.320 -0.000 0.000 0.214 50 K C 2.146 178.743 176.600 -0.004 0.000 1.049 50 K CA 1.615 57.813 56.287 -0.149 0.000 0.939 50 K CB -1.417 30.899 32.500 -0.307 0.000 0.721 50 K HN 0.241 nan 8.250 nan 0.000 0.441 51 F N 1.844 121.795 119.950 0.001 0.000 2.147 51 F HA -0.281 4.246 4.527 -0.000 0.000 0.301 51 F C 2.600 178.375 175.800 -0.041 0.000 1.084 51 F CA 0.834 58.825 58.000 -0.015 0.000 1.268 51 F CB -0.133 38.857 39.000 -0.016 0.000 1.009 51 F HN 0.068 nan 8.300 nan 0.000 0.486 52 S N -0.086 115.712 115.700 0.164 0.000 2.368 52 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 52 S C 1.798 176.436 174.600 0.063 0.000 1.030 52 S CA 1.417 59.668 58.200 0.085 0.000 0.999 52 S CB -0.365 62.872 63.200 0.060 0.000 0.844 52 S HN 0.277 nan 8.310 nan 0.000 0.459 53 M N 1.797 121.426 119.600 0.049 0.000 2.132 53 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 53 M C 1.835 178.168 176.300 0.055 0.000 1.065 53 M CA 1.093 56.415 55.300 0.038 0.000 1.122 53 M CB -0.902 31.704 32.600 0.011 0.000 1.365 53 M HN 0.293 nan 8.290 nan 0.000 0.411 54 L N 0.045 121.312 121.223 0.072 0.000 1.990 54 L HA -0.189 4.150 4.340 -0.000 0.000 0.213 54 L C 2.015 178.924 176.870 0.064 0.000 1.072 54 L CA 1.952 56.838 54.840 0.077 0.000 0.755 54 L CB -1.339 40.791 42.059 0.118 0.000 0.889 54 L HN 0.353 nan 8.230 nan 0.000 0.432 55 L N -0.034 121.208 121.223 0.032 0.000 2.079 55 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 55 L C 2.667 179.632 176.870 0.157 0.000 1.081 55 L CA 1.990 56.855 54.840 0.041 0.000 0.752 55 L CB -1.572 40.453 42.059 -0.057 0.000 0.896 55 L HN 0.417 nan 8.230 nan 0.000 0.433 56 A N -1.142 121.743 122.820 0.109 0.000 1.873 56 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 56 A C 2.354 179.997 177.584 0.099 0.000 1.186 56 A CA 1.749 53.848 52.037 0.104 0.000 0.616 56 A CB -0.881 18.161 19.000 0.070 0.000 0.823 56 A HN 0.193 nan 8.150 nan 0.000 0.442 57 V N 0.502 120.468 119.914 0.086 0.000 2.287 57 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 57 V C 2.391 178.545 176.094 0.099 0.000 1.053 57 V CA 1.913 64.259 62.300 0.077 0.000 1.027 57 V CB -0.897 30.965 31.823 0.065 0.000 0.646 57 V HN 0.572 nan 8.190 nan 0.000 0.447 58 L N -0.368 120.938 121.223 0.138 0.000 2.633 58 L HA -0.045 4.295 4.340 -0.000 0.000 0.235 58 L C 1.051 178.038 176.870 0.195 0.000 1.163 58 L CA 0.735 55.687 54.840 0.187 0.000 0.859 58 L CB -0.890 41.335 42.059 0.276 0.000 0.973 58 L HN 0.499 nan 8.230 nan 0.000 0.451 59 E N -1.096 119.203 120.200 0.165 0.000 2.389 59 E HA -0.256 4.094 4.350 -0.000 0.000 0.243 59 E C -0.089 176.597 176.600 0.144 0.000 1.154 59 E CA 0.144 56.617 56.400 0.123 0.000 0.723 59 E CB -0.885 28.853 29.700 0.063 0.000 1.261 59 E HN 0.473 nan 8.360 nan 0.000 0.390 60 W N 0.862 122.172 121.300 0.016 0.000 2.251 60 W HA 0.220 4.880 4.660 -0.000 0.000 0.327 60 W C 0.881 177.407 176.519 0.012 0.000 1.361 60 W CA 0.772 58.125 57.345 0.013 0.000 1.234 60 W CB 0.710 30.179 29.460 0.015 0.000 1.212 60 W HN 0.286 nan 8.180 nan 0.000 0.557 61 G N 5.013 113.659 108.800 -0.258 0.000 2.508 61 G HA2 0.339 4.299 3.960 -0.000 0.000 0.301 61 G HA3 0.339 4.299 3.960 -0.000 0.000 0.301 61 G C -1.021 173.891 174.900 0.020 0.000 0.965 61 G CA -0.461 44.566 45.100 -0.121 0.000 1.339 61 G HN 0.295 nan 8.290 nan 0.000 0.455 62 V N 4.327 124.310 119.914 0.114 0.000 2.334 62 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 62 V C 0.380 176.520 176.094 0.076 0.000 1.016 62 V CA -0.825 61.559 62.300 0.140 0.000 0.832 62 V CB 1.249 33.175 31.823 0.172 0.000 0.999 62 V HN 0.676 nan 8.190 nan 0.000 0.439 63 V N 2.001 121.949 119.914 0.058 0.000 2.427 63 V HA 0.735 4.855 4.120 -0.000 0.000 0.286 63 V C -0.139 175.979 176.094 0.040 0.000 1.034 63 V CA -0.702 61.621 62.300 0.038 0.000 0.893 63 V CB 1.529 33.366 31.823 0.023 0.000 0.982 63 V HN 0.888 nan 8.190 nan 0.000 0.452 64 D N 2.427 122.847 120.400 0.034 0.000 2.329 64 D HA 0.243 4.883 4.640 -0.000 0.000 0.246 64 D C 0.543 176.858 176.300 0.025 0.000 1.111 64 D CA -0.465 53.554 54.000 0.032 0.000 0.941 64 D CB 0.746 41.563 40.800 0.029 0.000 1.169 64 D HN 0.464 nan 8.370 nan 0.000 0.441 65 D N 0.052 120.466 120.400 0.024 0.000 2.172 65 D HA -0.168 4.471 4.640 -0.000 0.000 0.196 65 D C 1.115 177.425 176.300 0.016 0.000 0.999 65 D CA 1.154 55.166 54.000 0.020 0.000 0.856 65 D CB -0.085 40.727 40.800 0.019 0.000 0.934 65 D HN 0.452 nan 8.370 nan 0.000 0.453 66 D N -0.402 120.008 120.400 0.016 0.000 2.097 66 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 66 D C 2.137 178.444 176.300 0.011 0.000 0.984 66 D CA 0.602 54.610 54.000 0.013 0.000 0.826 66 D CB -0.106 40.702 40.800 0.013 0.000 0.973 66 D HN 0.145 nan 8.370 nan 0.000 0.460 67 M N 0.855 120.463 119.600 0.013 0.000 2.132 67 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 67 M C 2.330 178.636 176.300 0.009 0.000 1.065 67 M CA 0.647 55.953 55.300 0.010 0.000 1.122 67 M CB -1.242 31.365 32.600 0.012 0.000 1.365 67 M HN -0.057 nan 8.290 nan 0.000 0.411 68 A N 0.159 122.985 122.820 0.011 0.000 1.865 68 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 68 A C 2.423 180.012 177.584 0.008 0.000 1.191 68 A CA 2.071 54.114 52.037 0.010 0.000 0.623 68 A CB -0.783 18.225 19.000 0.013 0.000 0.826 68 A HN 0.470 nan 8.150 nan 0.000 0.444 69 R N -0.987 119.518 120.500 0.009 0.000 2.080 69 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 69 R C 2.001 178.304 176.300 0.005 0.000 1.137 69 R CA 1.774 57.878 56.100 0.007 0.000 0.943 69 R CB -0.486 29.819 30.300 0.008 0.000 0.846 69 R HN 0.379 nan 8.270 nan 0.000 0.431 70 L N 0.851 122.078 121.223 0.006 0.000 2.043 70 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 70 L C 2.554 179.426 176.870 0.003 0.000 1.075 70 L CA 2.149 56.992 54.840 0.004 0.000 0.752 70 L CB -1.019 41.043 42.059 0.005 0.000 0.891 70 L HN 0.325 nan 8.230 nan 0.000 0.432 71 A N -0.687 122.135 122.820 0.003 0.000 1.883 71 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 71 A C 2.429 180.013 177.584 0.000 0.000 1.186 71 A CA 1.891 53.929 52.037 0.001 0.000 0.624 71 A CB -0.488 18.512 19.000 0.000 0.000 0.822 71 A HN 0.416 nan 8.150 nan 0.000 0.444 72 R N -1.305 119.196 120.500 0.002 0.000 2.081 72 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 72 R C 2.483 178.783 176.300 0.001 0.000 1.131 72 R CA 1.629 57.730 56.100 0.001 0.000 0.960 72 R CB -0.346 29.955 30.300 0.002 0.000 0.856 72 R HN 0.544 nan 8.270 nan 0.000 0.436 73 Q N 0.458 120.259 119.800 0.002 0.000 2.084 73 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 73 Q C 2.118 178.118 176.000 0.001 0.000 0.978 73 Q CA 1.407 57.211 55.803 0.002 0.000 0.844 73 Q CB -0.138 28.601 28.738 0.002 0.000 0.898 73 Q HN 0.116 nan 8.270 nan 0.000 0.426 74 V N 0.286 120.200 119.914 0.001 0.000 2.295 74 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 74 V C 2.158 178.251 176.094 -0.001 0.000 1.049 74 V CA 1.812 64.111 62.300 -0.000 0.000 1.024 74 V CB -1.229 30.594 31.823 -0.000 0.000 0.648 74 V HN 0.487 nan 8.190 nan 0.000 0.447 75 A N 0.207 123.026 122.820 -0.001 0.000 1.859 75 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 75 A C 2.451 180.034 177.584 -0.001 0.000 1.198 75 A CA 2.514 54.550 52.037 -0.002 0.000 0.629 75 A CB -1.111 17.888 19.000 -0.002 0.000 0.830 75 A HN 0.638 nan 8.150 nan 0.000 0.446 76 A N -0.521 122.298 122.820 -0.001 0.000 2.032 76 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 76 A C 1.968 179.551 177.584 -0.000 0.000 1.165 76 A CA 1.830 53.866 52.037 -0.000 0.000 0.645 76 A CB -0.516 18.484 19.000 0.000 0.000 0.807 76 A HN 0.467 nan 8.150 nan 0.000 0.453 77 I N -0.480 120.089 120.570 -0.000 0.000 2.235 77 I HA -0.121 4.049 4.170 -0.000 0.000 0.241 77 I C 2.488 178.605 176.117 -0.001 0.000 1.085 77 I CA 0.879 62.179 61.300 -0.000 0.000 1.378 77 I CB -1.522 36.478 38.000 -0.000 0.000 1.076 77 I HN 0.281 nan 8.210 nan 0.000 0.415 78 L N 0.767 121.989 121.223 -0.001 0.000 2.046 78 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 78 L C 2.250 179.119 176.870 -0.002 0.000 1.077 78 L CA 1.954 56.793 54.840 -0.002 0.000 0.747 78 L CB -1.151 40.907 42.059 -0.002 0.000 0.896 78 L HN 0.374 nan 8.230 nan 0.000 0.432 79 T N -2.787 111.766 114.554 -0.002 0.000 3.361 79 T HA -0.001 4.349 4.350 -0.000 0.000 0.251 79 T C 0.842 175.541 174.700 -0.002 0.000 1.131 79 T CA -0.267 61.831 62.100 -0.002 0.000 1.001 79 T CB -0.674 68.193 68.868 -0.002 0.000 1.003 79 T HN 0.401 nan 8.240 nan 0.000 0.558 80 N N 0.000 118.699 118.700 -0.001 0.000 0.000 80 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 80 N CA 0.000 53.049 53.050 -0.001 0.000 0.000 80 N CB 0.000 38.486 38.487 -0.001 0.000 0.000 80 N HN 0.000 nan 8.380 nan 0.000 0.000