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 3hsb_1_E DATA FIRST_RESID 5 DATA SEQUENCE NIQDQFLNQI RKENTYVTVF LLNGFQLRGQ VKGFDNFTVL LESEGKQQLI DATA SEQUENCE YKHAISTFAP QKNVQLEL 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.520 175.510 0.016 0.000 1.280 5 N CA 0.000 53.059 53.050 0.015 0.000 0.885 5 N CB 0.000 38.500 38.487 0.022 0.000 1.341 6 I N 1.161 121.736 120.570 0.008 0.000 2.248 6 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 6 I C 2.438 178.559 176.117 0.005 0.000 1.107 6 I CA 1.412 62.718 61.300 0.010 0.000 1.373 6 I CB 0.030 38.023 38.000 -0.012 0.000 1.055 6 I HN 0.619 nan 8.210 nan 0.000 0.418 7 Q N 1.053 120.839 119.800 -0.025 0.000 2.030 7 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 7 Q C 1.677 177.632 176.000 -0.074 0.000 0.986 7 Q CA 2.319 58.087 55.803 -0.058 0.000 0.843 7 Q CB 0.008 28.717 28.738 -0.048 0.000 0.904 7 Q HN 0.451 nan 8.270 nan 0.000 0.420 8 D N -0.101 120.280 120.400 -0.031 0.000 2.183 8 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 8 D C 1.935 178.249 176.300 0.023 0.000 0.969 8 D CA 0.911 54.914 54.000 0.005 0.000 0.842 8 D CB -0.111 40.780 40.800 0.152 0.000 0.957 8 D HN 0.393 nan 8.370 nan 0.000 0.484 9 Q N -0.582 119.240 119.800 0.036 0.000 2.046 9 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 9 Q C 2.006 178.014 176.000 0.014 0.000 0.975 9 Q CA 0.733 56.557 55.803 0.036 0.000 0.836 9 Q CB -0.205 28.560 28.738 0.044 0.000 0.896 9 Q HN 0.270 nan 8.270 nan 0.000 0.428 10 F N 1.324 121.188 119.950 -0.143 0.000 2.043 10 F HA -0.274 4.252 4.527 -0.001 0.000 0.297 10 F C 1.866 177.494 175.800 -0.287 0.000 1.121 10 F CA 1.537 59.423 58.000 -0.191 0.000 1.199 10 F CB -0.201 38.674 39.000 -0.208 0.000 0.968 10 F HN -0.028 nan 8.300 nan 0.000 0.478 11 L N -0.042 121.016 121.223 -0.275 0.000 2.056 11 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 11 L C 2.226 178.883 176.870 -0.355 0.000 1.078 11 L CA 1.761 56.243 54.840 -0.597 0.000 0.749 11 L CB -0.901 40.399 42.059 -1.266 0.000 0.901 11 L HN 0.238 nan 8.230 nan 0.000 0.433 12 N N -0.706 117.922 118.700 -0.119 0.000 2.223 12 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 12 N C 1.939 177.432 175.510 -0.028 0.000 1.016 12 N CA 1.070 54.191 53.050 0.117 0.000 0.863 12 N CB 0.130 38.735 38.487 0.198 0.000 0.983 12 N HN 0.241 nan 8.380 nan 0.000 0.429 13 Q N 0.507 120.233 119.800 -0.124 0.000 1.967 13 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 13 Q C 2.244 178.114 176.000 -0.218 0.000 0.985 13 Q CA 1.544 57.249 55.803 -0.164 0.000 0.839 13 Q CB -0.569 28.056 28.738 -0.189 0.000 0.906 13 Q HN 0.675 nan 8.270 nan 0.000 0.423 14 I N -1.198 119.153 120.570 -0.365 0.000 2.530 14 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 14 I C 2.367 178.350 176.117 -0.224 0.000 1.179 14 I CA 1.406 62.500 61.300 -0.343 0.000 1.440 14 I CB -0.321 37.388 38.000 -0.485 0.000 1.087 14 I HN 0.103 nan 8.210 nan 0.000 0.440 15 R N 1.635 122.039 120.500 -0.160 0.000 2.075 15 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 15 R C 2.276 178.533 176.300 -0.072 0.000 1.114 15 R CA 1.098 57.153 56.100 -0.076 0.000 0.972 15 R CB -0.041 30.284 30.300 0.041 0.000 0.869 15 R HN 0.346 nan 8.270 nan 0.000 0.437 16 K N 0.115 120.476 120.400 -0.064 0.000 2.057 16 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 16 K C 1.669 178.229 176.600 -0.067 0.000 1.050 16 K CA 1.473 57.727 56.287 -0.054 0.000 0.935 16 K CB 0.078 32.553 32.500 -0.041 0.000 0.715 16 K HN 0.025 nan 8.250 nan 0.000 0.439 17 E N 0.507 120.655 120.200 -0.087 0.000 2.502 17 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 17 E C -0.483 176.059 176.600 -0.097 0.000 1.062 17 E CA 0.113 56.464 56.400 -0.082 0.000 0.867 17 E CB -0.222 29.426 29.700 -0.087 0.000 0.888 17 E HN 0.201 nan 8.360 nan 0.000 0.510 18 N N 0.133 118.757 118.700 -0.127 0.000 2.710 18 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 18 N C -0.952 174.409 175.510 -0.249 0.000 1.059 18 N CA 1.196 54.133 53.050 -0.188 0.000 0.720 18 N CB -1.448 36.943 38.487 -0.160 0.000 0.983 18 N HN 0.057 nan 8.380 nan 0.000 0.544 19 T N -0.009 114.425 114.554 -0.199 0.000 2.926 19 T HA 0.082 4.432 4.350 -0.000 0.000 0.307 19 T C 0.493 175.069 174.700 -0.207 0.000 1.059 19 T CA 0.103 62.119 62.100 -0.140 0.000 1.122 19 T CB 0.407 69.195 68.868 -0.134 0.000 0.972 19 T HN 0.077 nan 8.240 nan 0.000 0.545 20 Y N 0.728 121.010 120.300 -0.031 0.000 2.299 20 Y HA 0.499 5.048 4.550 -0.000 0.000 0.326 20 Y C 0.364 176.266 175.900 0.004 0.000 1.164 20 Y CA -0.319 57.773 58.100 -0.013 0.000 1.234 20 Y CB 1.127 39.583 38.460 -0.006 0.000 1.219 20 Y HN 0.323 nan 8.280 nan 0.000 0.497 21 V N 3.001 123.022 119.914 0.178 0.000 2.686 21 V HA 0.357 4.477 4.120 -0.000 0.000 0.306 21 V C -0.775 175.415 176.094 0.160 0.000 1.065 21 V CA -0.581 61.822 62.300 0.171 0.000 0.894 21 V CB 2.169 34.077 31.823 0.142 0.000 1.004 21 V HN 0.822 nan 8.190 nan 0.000 0.424 22 T N 6.111 120.739 114.554 0.124 0.000 2.729 22 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 22 T C -0.169 174.518 174.700 -0.020 0.000 0.928 22 T CA -0.134 61.923 62.100 -0.071 0.000 1.045 22 T CB 0.911 69.631 68.868 -0.247 0.000 0.902 22 T HN 0.498 nan 8.240 nan 0.000 0.500 23 V N 5.277 125.142 119.914 -0.082 0.000 2.385 23 V HA 0.341 4.461 4.120 -0.000 0.000 0.269 23 V C -0.215 175.746 176.094 -0.221 0.000 1.043 23 V CA -0.667 61.586 62.300 -0.079 0.000 0.906 23 V CB -0.406 31.420 31.823 0.006 0.000 0.995 23 V HN 0.729 nan 8.190 nan 0.000 0.467 24 F N 5.159 125.041 119.950 -0.113 0.000 2.410 24 F HA 0.576 5.104 4.527 0.000 0.000 0.349 24 F C 0.292 176.044 175.800 -0.080 0.000 1.117 24 F CA -0.465 57.489 58.000 -0.078 0.000 1.104 24 F CB 1.109 40.065 39.000 -0.074 0.000 1.122 24 F HN 0.246 nan 8.300 nan 0.000 0.483 25 L N 4.025 125.343 121.223 0.159 0.000 2.344 25 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 25 L C 1.105 178.048 176.870 0.122 0.000 1.035 25 L CA -0.813 54.097 54.840 0.117 0.000 0.807 25 L CB 1.526 43.673 42.059 0.146 0.000 1.237 25 L HN 0.730 nan 8.230 nan 0.000 0.442 26 L N 1.582 122.858 121.223 0.090 0.000 2.127 26 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 26 L C 1.944 178.868 176.870 0.089 0.000 1.089 26 L CA 1.150 56.037 54.840 0.079 0.000 0.757 26 L CB -0.367 41.734 42.059 0.070 0.000 0.899 26 L HN 0.854 nan 8.230 nan 0.000 0.434 27 N N 0.134 118.897 118.700 0.106 0.000 2.575 27 N HA -0.043 4.697 4.740 -0.000 0.000 0.192 27 N C 1.208 176.801 175.510 0.139 0.000 1.200 27 N CA 1.006 54.120 53.050 0.106 0.000 0.897 27 N CB 0.038 38.580 38.487 0.092 0.000 0.990 27 N HN 0.299 nan 8.380 nan 0.000 0.449 28 G N -1.369 107.522 108.800 0.151 0.000 2.234 28 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 28 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 28 G C -0.204 174.802 174.900 0.177 0.000 0.997 28 G CA -0.005 45.183 45.100 0.147 0.000 0.623 28 G HN 0.417 nan 8.290 nan 0.000 0.514 29 F N 3.021 122.998 119.950 0.044 0.000 2.399 29 F HA 0.604 5.132 4.527 0.001 0.000 0.342 29 F C 0.699 176.493 175.800 -0.009 0.000 1.106 29 F CA 0.166 58.176 58.000 0.018 0.000 1.196 29 F CB 0.871 39.875 39.000 0.007 0.000 1.163 29 F HN 0.387 nan 8.300 nan 0.000 0.547 30 Q N 6.116 125.548 119.800 -0.613 0.000 2.375 30 Q HA 0.635 4.975 4.340 -0.000 0.000 0.271 30 Q C -2.152 173.500 176.000 -0.579 0.000 1.074 30 Q CA -0.997 54.482 55.803 -0.541 0.000 0.808 30 Q CB 2.682 30.972 28.738 -0.746 0.000 1.327 30 Q HN 0.763 nan 8.270 nan 0.000 0.441 31 L N 2.180 123.218 121.223 -0.309 0.000 2.386 31 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 31 L C -0.694 176.109 176.870 -0.113 0.000 0.993 31 L CA -0.782 54.002 54.840 -0.094 0.000 0.819 31 L CB 2.466 44.575 42.059 0.083 0.000 1.294 31 L HN 0.727 nan 8.230 nan 0.000 0.414 32 R N 2.302 122.773 120.500 -0.049 0.000 2.514 32 R HA 0.820 5.160 4.340 -0.000 0.000 0.301 32 R C -0.652 175.720 176.300 0.120 0.000 0.962 32 R CA -0.097 56.012 56.100 0.014 0.000 0.882 32 R CB 1.917 32.209 30.300 -0.015 0.000 1.143 32 R HN 0.813 nan 8.270 nan 0.000 0.452 33 G N 2.021 110.933 108.800 0.186 0.000 2.428 33 G HA2 0.144 4.104 3.960 -0.000 0.000 0.305 33 G HA3 0.144 4.104 3.960 -0.000 0.000 0.305 33 G C -1.756 173.179 174.900 0.059 0.000 1.260 33 G CA -0.646 44.579 45.100 0.209 0.000 0.853 33 G HN 0.498 nan 8.290 nan 0.000 0.480 34 Q N -0.478 119.263 119.800 -0.099 0.000 2.342 34 Q HA 0.573 4.913 4.340 -0.000 0.000 0.267 34 Q C -0.764 175.174 176.000 -0.103 0.000 1.038 34 Q CA -0.827 54.830 55.803 -0.243 0.000 0.832 34 Q CB 3.059 31.568 28.738 -0.382 0.000 1.323 34 Q HN 0.306 nan 8.270 nan 0.000 0.448 35 V N 3.758 123.612 119.914 -0.100 0.000 2.427 35 V HA 0.023 4.143 4.120 -0.000 0.000 0.268 35 V C 0.901 176.985 176.094 -0.018 0.000 1.046 35 V CA 0.218 62.497 62.300 -0.034 0.000 0.970 35 V CB 0.697 32.486 31.823 -0.057 0.000 1.001 35 V HN 0.678 nan 8.190 nan 0.000 0.476 36 K N 3.342 123.750 120.400 0.013 0.000 2.323 36 K HA 0.329 4.649 4.320 -0.000 0.000 0.197 36 K C 0.737 177.355 176.600 0.030 0.000 1.043 36 K CA 0.694 56.984 56.287 0.006 0.000 0.997 36 K CB 0.984 33.482 32.500 -0.003 0.000 0.807 36 K HN 0.843 nan 8.250 nan 0.000 0.497 37 G N 0.957 109.814 108.800 0.094 0.000 2.338 37 G HA2 0.439 4.399 3.960 -0.000 0.000 0.295 37 G HA3 0.439 4.399 3.960 -0.000 0.000 0.295 37 G C -1.766 173.268 174.900 0.223 0.000 1.461 37 G CA -0.983 44.158 45.100 0.069 0.000 0.817 37 G HN 0.064 nan 8.290 nan 0.000 0.556 38 F N -0.657 119.279 119.950 -0.022 0.000 2.719 38 F HA 0.797 5.325 4.527 0.001 0.000 0.309 38 F C -0.970 174.825 175.800 -0.008 0.000 1.138 38 F CA -0.938 57.056 58.000 -0.010 0.000 0.943 38 F CB 1.528 40.520 39.000 -0.012 0.000 1.304 38 F HN 0.777 nan 8.300 nan 0.000 0.445 39 D N -0.613 119.868 120.400 0.135 0.000 2.898 39 D HA 0.310 4.950 4.640 -0.000 0.000 0.266 39 D C 0.009 176.370 176.300 0.101 0.000 1.173 39 D CA -0.552 53.471 54.000 0.038 0.000 1.078 39 D CB -0.072 40.742 40.800 0.023 0.000 1.326 39 D HN 0.386 nan 8.370 nan 0.000 0.622 40 N N -0.880 117.788 118.700 -0.052 0.000 2.289 40 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 40 N C 1.077 176.274 175.510 -0.521 0.000 1.016 40 N CA 0.993 53.847 53.050 -0.327 0.000 0.872 40 N CB -0.154 37.938 38.487 -0.658 0.000 0.973 40 N HN 0.365 nan 8.380 nan 0.000 0.433 41 F N -0.368 119.673 119.950 0.152 0.000 2.727 41 F HA 0.178 4.705 4.527 0.000 0.000 0.302 41 F C 1.008 176.908 175.800 0.166 0.000 1.107 41 F CA -0.151 57.962 58.000 0.188 0.000 1.277 41 F CB 0.493 39.632 39.000 0.232 0.000 1.079 41 F HN -0.140 nan 8.300 nan 0.000 0.594 42 T N -1.700 112.992 114.554 0.230 0.000 2.896 42 T HA 0.731 5.080 4.350 -0.000 0.000 0.297 42 T C -1.114 173.669 174.700 0.137 0.000 1.108 42 T CA -0.814 61.342 62.100 0.093 0.000 1.004 42 T CB 2.184 71.019 68.868 -0.054 0.000 1.159 42 T HN -0.283 nan 8.240 nan 0.000 0.499 43 V N 2.327 122.305 119.914 0.106 0.000 2.487 43 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 43 V C -0.631 175.516 176.094 0.088 0.000 1.028 43 V CA -0.901 61.496 62.300 0.161 0.000 0.860 43 V CB 1.451 33.404 31.823 0.216 0.000 0.991 43 V HN 0.937 nan 8.190 nan 0.000 0.427 44 L N 6.046 127.322 121.223 0.089 0.000 2.283 44 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 44 L C -0.569 176.334 176.870 0.054 0.000 1.073 44 L CA 0.343 55.210 54.840 0.046 0.000 0.822 44 L CB 0.815 42.890 42.059 0.027 0.000 1.186 44 L HN 0.637 nan 8.230 nan 0.000 0.436 45 L N 4.521 125.772 121.223 0.046 0.000 2.330 45 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 45 L C -0.540 176.349 176.870 0.031 0.000 1.013 45 L CA -0.149 54.720 54.840 0.048 0.000 0.816 45 L CB 1.767 43.871 42.059 0.075 0.000 1.287 45 L HN 0.684 nan 8.230 nan 0.000 0.435 46 E N 1.613 121.827 120.200 0.024 0.000 2.191 46 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 46 E C -1.597 175.039 176.600 0.061 0.000 0.881 46 E CA -0.355 56.064 56.400 0.031 0.000 0.757 46 E CB 1.600 31.308 29.700 0.013 0.000 1.147 46 E HN 0.528 nan 8.360 nan 0.000 0.414 47 S N 3.695 119.438 115.700 0.071 0.000 2.596 47 S HA 0.093 4.563 4.470 -0.000 0.000 0.318 47 S C -0.967 173.680 174.600 0.077 0.000 1.097 47 S CA -0.626 57.629 58.200 0.092 0.000 1.080 47 S CB 0.610 63.862 63.200 0.086 0.000 0.991 47 S HN 0.668 nan 8.310 nan 0.000 0.471 48 E N 2.776 123.030 120.200 0.088 0.000 2.183 48 E HA -0.288 4.061 4.350 -0.000 0.000 0.196 48 E C 0.850 177.481 176.600 0.051 0.000 1.364 48 E CA 0.606 57.045 56.400 0.065 0.000 0.700 48 E CB -2.334 27.392 29.700 0.044 0.000 1.106 48 E HN 1.306 nan 8.360 nan 0.000 0.347 49 G N 0.490 109.323 108.800 0.054 0.000 2.245 49 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.264 49 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.264 49 G C 0.246 175.163 174.900 0.029 0.000 0.985 49 G CA 0.883 46.005 45.100 0.037 0.000 0.625 49 G HN 0.591 nan 8.290 nan 0.000 0.536 50 K N 1.158 121.577 120.400 0.032 0.000 2.211 50 K HA 0.431 4.751 4.320 -0.000 0.000 0.275 50 K C 0.537 177.151 176.600 0.023 0.000 1.024 50 K CA -0.567 55.735 56.287 0.025 0.000 0.887 50 K CB 0.444 32.959 32.500 0.024 0.000 1.084 50 K HN 0.392 nan 8.250 nan 0.000 0.463 51 Q N 2.597 122.405 119.800 0.014 0.000 2.330 51 Q HA -0.018 4.322 4.340 -0.000 0.000 0.279 51 Q C -0.630 175.376 176.000 0.009 0.000 1.024 51 Q CA 0.703 56.512 55.803 0.010 0.000 0.900 51 Q CB 0.857 29.596 28.738 0.003 0.000 1.221 51 Q HN 0.454 nan 8.270 nan 0.000 0.396 52 Q N 2.047 121.854 119.800 0.011 0.000 2.292 52 Q HA 0.330 4.670 4.340 -0.000 0.000 0.270 52 Q C -1.469 174.522 176.000 -0.014 0.000 1.024 52 Q CA -0.798 55.006 55.803 0.001 0.000 0.768 52 Q CB 1.826 30.574 28.738 0.016 0.000 1.250 52 Q HN 0.418 nan 8.270 nan 0.000 0.447 53 L N 4.699 125.894 121.223 -0.046 0.000 2.278 53 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 53 L C -1.159 175.620 176.870 -0.152 0.000 1.072 53 L CA 0.214 54.996 54.840 -0.098 0.000 0.819 53 L CB 0.456 42.435 42.059 -0.133 0.000 1.176 53 L HN 0.519 nan 8.230 nan 0.000 0.435 54 I N 5.111 125.602 120.570 -0.132 0.000 2.404 54 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 54 I C -0.858 175.143 176.117 -0.193 0.000 0.992 54 I CA -0.847 60.389 61.300 -0.106 0.000 1.149 54 I CB 1.182 39.183 38.000 0.001 0.000 1.315 54 I HN 0.394 nan 8.210 nan 0.000 0.446 55 Y N 5.405 125.640 120.300 -0.109 0.000 2.377 55 Y HA 0.106 4.656 4.550 -0.000 0.000 0.330 55 Y C 1.467 177.230 175.900 -0.229 0.000 1.108 55 Y CA -0.054 57.891 58.100 -0.257 0.000 1.308 55 Y CB 0.721 38.719 38.460 -0.770 0.000 1.216 55 Y HN 0.494 nan 8.280 nan 0.000 0.518 56 K N 1.537 121.980 120.400 0.072 0.000 2.074 56 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 56 K C 1.887 178.522 176.600 0.060 0.000 1.048 56 K CA 1.839 58.180 56.287 0.090 0.000 0.926 56 K CB -0.302 32.292 32.500 0.156 0.000 0.713 56 K HN 0.857 nan 8.250 nan 0.000 0.444 57 H N -0.670 118.528 119.070 0.213 0.000 2.518 57 H HA -0.043 4.513 4.556 -0.000 0.000 0.294 57 H C 1.400 176.787 175.328 0.098 0.000 1.083 57 H CA 1.153 57.279 56.048 0.131 0.000 1.264 57 H CB -0.076 29.743 29.762 0.094 0.000 1.370 57 H HN 0.201 nan 8.280 nan 0.000 0.560 58 A N 1.206 124.050 122.820 0.040 0.000 2.308 58 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 58 A C 1.016 178.632 177.584 0.054 0.000 1.216 58 A CA -0.407 51.701 52.037 0.119 0.000 0.864 58 A CB 0.159 19.219 19.000 0.100 0.000 0.902 58 A HN 0.242 nan 8.150 nan 0.000 0.499 59 I N 0.589 121.160 120.570 0.001 0.000 2.392 59 I HA 0.166 4.336 4.170 -0.000 0.000 0.295 59 I C 1.501 177.570 176.117 -0.080 0.000 0.985 59 I CA -0.113 61.136 61.300 -0.084 0.000 1.221 59 I CB 2.090 39.947 38.000 -0.238 0.000 1.366 59 I HN 0.295 nan 8.210 nan 0.000 0.467 60 S N 2.522 118.177 115.700 -0.075 0.000 2.452 60 S HA 0.186 4.655 4.470 -0.000 0.000 0.225 60 S C 0.680 175.204 174.600 -0.127 0.000 1.057 60 S CA 0.175 58.335 58.200 -0.066 0.000 0.949 60 S CB 0.408 63.593 63.200 -0.025 0.000 0.836 60 S HN 0.652 nan 8.310 nan 0.000 0.518 61 T N 1.424 115.883 114.554 -0.158 0.000 2.956 61 T HA 0.624 4.974 4.350 -0.000 0.000 0.312 61 T C -1.866 172.746 174.700 -0.146 0.000 1.151 61 T CA -0.539 61.489 62.100 -0.119 0.000 1.024 61 T CB 1.378 70.183 68.868 -0.106 0.000 1.140 61 T HN 0.218 nan 8.240 nan 0.000 0.473 62 F N 1.382 121.400 119.950 0.114 0.000 2.469 62 F HA 0.726 5.253 4.527 -0.001 0.000 0.332 62 F C 0.389 176.334 175.800 0.241 0.000 1.103 62 F CA -1.011 57.118 58.000 0.216 0.000 0.979 62 F CB 1.583 40.744 39.000 0.267 0.000 1.137 62 F HN 0.631 nan 8.300 nan 0.000 0.463 63 A N 4.836 127.955 122.820 0.499 0.000 2.360 63 A HA 0.651 4.971 4.320 -0.000 0.000 0.309 63 A C -2.718 175.069 177.584 0.338 0.000 1.311 63 A CA -1.695 50.575 52.037 0.388 0.000 0.805 63 A CB 0.131 19.392 19.000 0.435 0.000 1.144 63 A HN 0.380 nan 8.150 nan 0.000 0.486 64 P HA 0.080 nan 4.420 nan 0.000 0.274 64 P C 0.674 178.059 177.300 0.141 0.000 1.237 64 P CA -0.286 62.929 63.100 0.193 0.000 0.793 64 P CB 0.808 32.568 31.700 0.099 0.000 0.977 65 Q N 0.872 120.739 119.800 0.111 0.000 2.084 65 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 65 Q C -0.070 175.973 176.000 0.072 0.000 0.978 65 Q CA 1.108 56.971 55.803 0.098 0.000 0.844 65 Q CB -0.075 28.733 28.738 0.117 0.000 0.898 65 Q HN 0.200 nan 8.270 nan 0.000 0.426 66 K N 1.675 122.108 120.400 0.054 0.000 2.427 66 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 66 K C -1.200 175.418 176.600 0.030 0.000 0.931 66 K CA -0.917 55.393 56.287 0.038 0.000 0.793 66 K CB 1.704 34.219 32.500 0.025 0.000 1.211 66 K HN 0.093 nan 8.250 nan 0.000 0.426 67 N N 0.519 119.246 118.700 0.044 0.000 2.353 67 N HA 0.000 4.740 4.740 -0.000 0.000 0.248 67 N C -0.197 175.328 175.510 0.024 0.000 1.240 67 N CA 0.060 53.145 53.050 0.058 0.000 0.862 67 N CB 0.357 38.880 38.487 0.060 0.000 1.086 67 N HN 0.161 nan 8.380 nan 0.000 0.453 68 V N 1.632 121.568 119.914 0.036 0.000 2.539 68 V HA 0.182 4.302 4.120 -0.000 0.000 0.292 68 V C 0.497 176.605 176.094 0.023 0.000 1.045 68 V CA -0.638 61.650 62.300 -0.022 0.000 0.945 68 V CB 1.460 33.206 31.823 -0.127 0.000 0.993 68 V HN 0.546 nan 8.190 nan 0.000 0.464 69 Q N 3.134 122.935 119.800 0.000 0.000 2.267 69 Q HA 0.679 5.019 4.340 -0.000 0.000 0.255 69 Q C -1.375 174.636 176.000 0.019 0.000 0.923 69 Q CA -0.256 55.555 55.803 0.013 0.000 0.925 69 Q CB 1.052 29.792 28.738 0.003 0.000 1.195 69 Q HN 0.606 nan 8.270 nan 0.000 0.417 70 L N 2.385 123.628 121.223 0.032 0.000 2.376 70 L HA 0.483 4.823 4.340 -0.000 0.000 0.258 70 L C -0.624 176.261 176.870 0.025 0.000 1.013 70 L CA -1.059 53.802 54.840 0.035 0.000 0.822 70 L CB 1.923 44.019 42.059 0.060 0.000 1.388 70 L HN 0.601 nan 8.230 nan 0.000 0.413 71 E N 2.818 123.031 120.200 0.021 0.000 2.146 71 E HA 0.554 4.904 4.350 -0.000 0.000 0.282 71 E C -1.481 175.129 176.600 0.016 0.000 0.989 71 E CA -0.421 55.988 56.400 0.016 0.000 0.799 71 E CB 1.985 31.693 29.700 0.012 0.000 1.088 71 E HN 0.495 nan 8.360 nan 0.000 0.397 72 L N 0.000 121.231 121.223 0.013 0.000 0.000 72 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 72 L CA 0.000 54.847 54.840 0.012 0.000 0.000 72 L CB 0.000 42.066 42.059 0.012 0.000 0.000 72 L HN 0.000 nan 8.230 nan 0.000 0.000