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 1kq1_1_K DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV E 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.468 175.510 -0.070 0.000 1.280 6 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 6 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 7 I N 1.491 122.019 120.570 -0.070 0.000 2.163 7 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 7 I C 2.559 178.588 176.117 -0.147 0.000 1.085 7 I CA 1.354 62.596 61.300 -0.097 0.000 1.347 7 I CB -0.151 37.808 38.000 -0.069 0.000 1.044 7 I HN 0.701 nan 8.210 nan 0.000 0.408 8 Q N 1.092 120.818 119.800 -0.122 0.000 2.084 8 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 8 Q C 1.605 177.453 176.000 -0.253 0.000 0.978 8 Q CA 2.055 57.755 55.803 -0.173 0.000 0.844 8 Q CB -0.031 28.660 28.738 -0.079 0.000 0.898 8 Q HN 0.442 nan 8.270 nan 0.000 0.426 9 D N 0.479 120.779 120.400 -0.167 0.000 2.144 9 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 9 D C 1.673 177.852 176.300 -0.202 0.000 0.978 9 D CA 1.118 55.029 54.000 -0.149 0.000 0.833 9 D CB -0.141 40.640 40.800 -0.032 0.000 0.961 9 D HN 0.322 nan 8.370 nan 0.000 0.470 10 K N 0.752 121.039 120.400 -0.189 0.000 2.057 10 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 10 K C 2.011 178.409 176.600 -0.337 0.000 1.049 10 K CA 1.188 57.356 56.287 -0.198 0.000 0.931 10 K CB 0.012 32.420 32.500 -0.154 0.000 0.714 10 K HN 0.011 nan 8.250 nan 0.000 0.440 11 A N 1.308 123.852 122.820 -0.460 0.000 1.877 11 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 11 A C 2.115 179.030 177.584 -1.115 0.000 1.186 11 A CA 1.296 52.848 52.037 -0.810 0.000 0.620 11 A CB -0.661 17.872 19.000 -0.780 0.000 0.822 11 A HN 0.318 nan 8.150 nan 0.000 0.443 12 L N -0.729 119.976 121.223 -0.865 0.000 2.131 12 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 12 L C 2.724 179.212 176.870 -0.638 0.000 1.092 12 L CA 1.333 55.645 54.840 -0.881 0.000 0.759 12 L CB -0.436 40.853 42.059 -1.284 0.000 0.903 12 L HN 0.404 nan 8.230 nan 0.000 0.435 13 E N 0.814 120.769 120.200 -0.409 0.000 2.077 13 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 13 E C 1.750 178.310 176.600 -0.067 0.000 0.989 13 E CA 1.481 57.852 56.400 -0.049 0.000 0.800 13 E CB -0.117 29.574 29.700 -0.015 0.000 0.746 13 E HN 0.588 nan 8.360 nan 0.000 0.452 14 N N -0.854 117.729 118.700 -0.195 0.000 2.171 14 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 14 N C 1.764 177.279 175.510 0.009 0.000 1.021 14 N CA 0.706 53.683 53.050 -0.121 0.000 0.854 14 N CB -0.151 38.216 38.487 -0.200 0.000 0.994 14 N HN 0.056 nan 8.380 nan 0.000 0.426 15 F N 1.911 121.792 119.950 -0.115 0.000 2.126 15 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 15 F C 2.405 178.179 175.800 -0.043 0.000 1.096 15 F CA 0.980 58.921 58.000 -0.099 0.000 1.255 15 F CB -0.721 38.178 39.000 -0.169 0.000 0.997 15 F HN -0.013 nan 8.300 nan 0.000 0.479 16 K N 0.278 120.785 120.400 0.179 0.000 2.031 16 K HA -0.056 4.263 4.320 -0.000 0.000 0.205 16 K C 2.271 178.939 176.600 0.114 0.000 1.049 16 K CA 1.148 57.534 56.287 0.165 0.000 0.939 16 K CB -0.270 32.388 32.500 0.263 0.000 0.717 16 K HN 0.114 nan 8.250 nan 0.000 0.438 17 A N 1.431 124.307 122.820 0.093 0.000 1.933 17 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 17 A C 1.465 179.081 177.584 0.054 0.000 1.175 17 A CA 1.578 53.652 52.037 0.061 0.000 0.628 17 A CB -0.334 18.691 19.000 0.041 0.000 0.814 17 A HN 0.407 nan 8.150 nan 0.000 0.444 18 N N -0.470 118.269 118.700 0.065 0.000 2.230 18 N HA 0.090 4.830 4.740 -0.000 0.000 0.202 18 N C -0.522 175.020 175.510 0.054 0.000 1.119 18 N CA 0.287 53.370 53.050 0.056 0.000 0.851 18 N CB 0.298 38.819 38.487 0.058 0.000 0.990 18 N HN 0.547 nan 8.380 nan 0.000 0.497 19 Q N -0.080 119.756 119.800 0.059 0.000 2.453 19 Q HA -0.139 4.200 4.340 -0.000 0.000 0.294 19 Q C -0.776 175.234 176.000 0.017 0.000 1.295 19 Q CA 0.518 56.344 55.803 0.039 0.000 0.853 19 Q CB -2.181 26.573 28.738 0.027 0.000 1.193 19 Q HN 0.205 nan 8.270 nan 0.000 0.461 20 T N 0.829 115.397 114.554 0.024 0.000 2.916 20 T HA 0.155 4.504 4.350 -0.000 0.000 0.303 20 T C 0.320 174.944 174.700 -0.126 0.000 1.025 20 T CA -0.245 61.833 62.100 -0.036 0.000 1.142 20 T CB 0.933 69.795 68.868 -0.010 0.000 0.947 20 T HN 0.179 nan 8.240 nan 0.000 0.544 21 E N 2.754 122.886 120.200 -0.113 0.000 2.257 21 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 21 E C -0.436 176.041 176.600 -0.204 0.000 1.049 21 E CA -0.466 55.859 56.400 -0.124 0.000 0.876 21 E CB 0.260 29.913 29.700 -0.078 0.000 1.035 21 E HN 0.494 nan 8.360 nan 0.000 0.419 22 V N 1.318 121.089 119.914 -0.238 0.000 2.962 22 V HA 0.702 4.821 4.120 -0.000 0.000 0.313 22 V C -0.291 175.691 176.094 -0.187 0.000 1.099 22 V CA -0.825 61.300 62.300 -0.292 0.000 0.971 22 V CB 2.216 33.733 31.823 -0.510 0.000 1.028 22 V HN 0.537 nan 8.190 nan 0.000 0.430 23 T N 2.875 117.342 114.554 -0.144 0.000 2.771 23 T HA 0.609 4.959 4.350 -0.000 0.000 0.281 23 T C -0.350 174.241 174.700 -0.181 0.000 0.982 23 T CA -0.288 61.701 62.100 -0.185 0.000 0.978 23 T CB 1.359 70.134 68.868 -0.155 0.000 0.930 23 T HN 0.714 nan 8.240 nan 0.000 0.447 24 V N 4.835 124.548 119.914 -0.336 0.000 2.383 24 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 24 V C -0.498 175.194 176.094 -0.671 0.000 1.036 24 V CA -0.686 61.335 62.300 -0.465 0.000 0.889 24 V CB 0.332 31.824 31.823 -0.551 0.000 0.985 24 V HN 0.764 nan 8.190 nan 0.000 0.459 25 F N 4.345 123.991 119.950 -0.507 0.000 2.421 25 F HA 0.627 5.154 4.527 -0.000 0.000 0.337 25 F C 0.142 175.661 175.800 -0.469 0.000 1.105 25 F CA -0.318 57.465 58.000 -0.362 0.000 1.049 25 F CB 1.229 40.116 39.000 -0.188 0.000 1.139 25 F HN 0.311 nan 8.300 nan 0.000 0.479 26 F N 1.952 121.955 119.950 0.089 0.000 2.411 26 F HA 0.324 4.851 4.527 -0.000 0.000 0.324 26 F C 1.276 177.146 175.800 0.116 0.000 1.086 26 F CA -0.700 57.354 58.000 0.089 0.000 1.028 26 F CB 0.565 39.632 39.000 0.112 0.000 1.284 26 F HN 0.305 nan 8.300 nan 0.000 0.501 27 L N 0.982 122.387 121.223 0.303 0.000 2.127 27 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 27 L C 1.907 178.887 176.870 0.184 0.000 1.089 27 L CA 1.242 56.198 54.840 0.194 0.000 0.757 27 L CB -0.614 41.544 42.059 0.164 0.000 0.899 27 L HN 0.670 nan 8.230 nan 0.000 0.434 28 N N 0.296 119.128 118.700 0.219 0.000 2.398 28 N HA -0.017 4.722 4.740 -0.000 0.000 0.188 28 N C 1.263 176.898 175.510 0.207 0.000 1.122 28 N CA 0.933 54.084 53.050 0.169 0.000 0.866 28 N CB 0.438 38.998 38.487 0.121 0.000 0.970 28 N HN 0.306 nan 8.380 nan 0.000 0.462 29 G N -0.507 108.458 108.800 0.276 0.000 2.195 29 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.246 29 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.246 29 G C -0.190 174.941 174.900 0.385 0.000 0.984 29 G CA 0.145 45.433 45.100 0.312 0.000 0.633 29 G HN 0.414 nan 8.290 nan 0.000 0.525 30 F N 2.489 122.562 119.950 0.204 0.000 2.440 30 F HA 0.598 5.124 4.527 -0.000 0.000 0.323 30 F C 0.651 176.531 175.800 0.134 0.000 1.192 30 F CA 0.114 58.191 58.000 0.129 0.000 1.252 30 F CB 0.772 39.790 39.000 0.031 0.000 1.214 30 F HN 0.558 nan 8.300 nan 0.000 0.578 31 Q N 4.822 123.954 119.800 -1.112 0.000 2.456 31 Q HA 0.565 4.905 4.340 -0.000 0.000 0.284 31 Q C -1.908 173.470 176.000 -1.038 0.000 1.061 31 Q CA -1.117 54.051 55.803 -1.057 0.000 0.799 31 Q CB 2.730 30.586 28.738 -1.469 0.000 1.445 31 Q HN 0.851 nan 8.270 nan 0.000 0.411 32 M N 1.754 120.978 119.600 -0.626 0.000 2.322 32 M HA 0.444 4.923 4.480 -0.000 0.000 0.286 32 M C -2.087 174.012 176.300 -0.335 0.000 1.111 32 M CA -0.495 54.558 55.300 -0.411 0.000 0.941 32 M CB 2.614 35.070 32.600 -0.240 0.000 1.671 32 M HN 0.795 nan 8.290 nan 0.000 0.470 33 K N 2.893 123.144 120.400 -0.248 0.000 2.182 33 K HA 0.855 5.175 4.320 -0.000 0.000 0.262 33 K C -0.552 175.981 176.600 -0.112 0.000 0.957 33 K CA -0.214 55.965 56.287 -0.180 0.000 0.842 33 K CB 1.737 34.146 32.500 -0.151 0.000 1.099 33 K HN 0.900 nan 8.250 nan 0.000 0.438 34 G N 1.086 109.828 108.800 -0.095 0.000 2.435 34 G HA2 0.298 4.258 3.960 -0.000 0.000 0.296 34 G HA3 0.298 4.258 3.960 -0.000 0.000 0.296 34 G C -1.816 173.053 174.900 -0.052 0.000 1.240 34 G CA -0.605 44.468 45.100 -0.045 0.000 0.872 34 G HN 0.414 nan 8.290 nan 0.000 0.480 35 V N 0.864 120.770 119.914 -0.014 0.000 2.495 35 V HA 0.470 4.589 4.120 -0.000 0.000 0.298 35 V C 0.006 176.115 176.094 0.026 0.000 1.031 35 V CA -0.571 61.722 62.300 -0.012 0.000 0.871 35 V CB 1.605 33.431 31.823 0.005 0.000 0.988 35 V HN 0.581 nan 8.190 nan 0.000 0.432 36 I N 3.963 124.554 120.570 0.034 0.000 2.379 36 I HA 0.200 4.369 4.170 -0.000 0.000 0.290 36 I C 1.148 177.334 176.117 0.115 0.000 1.063 36 I CA 0.251 61.607 61.300 0.093 0.000 1.351 36 I CB 0.815 38.884 38.000 0.116 0.000 1.410 36 I HN 0.774 nan 8.210 nan 0.000 0.505 37 E N 4.755 125.020 120.200 0.109 0.000 2.216 37 E HA 0.101 4.451 4.350 -0.000 0.000 0.192 37 E C -0.144 176.518 176.600 0.103 0.000 0.973 37 E CA 0.546 57.001 56.400 0.092 0.000 0.851 37 E CB 0.540 30.277 29.700 0.062 0.000 0.804 37 E HN 0.647 nan 8.360 nan 0.000 0.477 38 E N -0.932 119.347 120.200 0.131 0.000 2.430 38 E HA 0.391 4.740 4.350 -0.000 0.000 0.279 38 E C -1.539 175.173 176.600 0.186 0.000 1.003 38 E CA -0.821 55.631 56.400 0.086 0.000 0.801 38 E CB 2.137 31.845 29.700 0.013 0.000 1.313 38 E HN 0.010 nan 8.360 nan 0.000 0.459 39 Y N -0.728 119.587 120.300 0.024 0.000 2.662 39 Y HA 0.598 5.148 4.550 -0.000 0.000 0.334 39 Y C -1.818 174.092 175.900 0.017 0.000 1.185 39 Y CA -1.013 57.103 58.100 0.028 0.000 1.074 39 Y CB 1.144 39.622 38.460 0.029 0.000 1.330 39 Y HN 0.602 nan 8.280 nan 0.000 0.458 40 D N -0.123 120.325 120.400 0.080 0.000 3.009 40 D HA 0.224 4.864 4.640 -0.000 0.000 0.318 40 D C 0.264 176.610 176.300 0.077 0.000 1.273 40 D CA -0.674 53.325 54.000 -0.002 0.000 1.001 40 D CB 0.934 41.721 40.800 -0.022 0.000 1.411 40 D HN 0.643 nan 8.370 nan 0.000 0.577 41 K N -1.432 118.934 120.400 -0.056 0.000 2.211 41 K HA -0.132 4.187 4.320 -0.000 0.000 0.204 41 K C 0.606 176.961 176.600 -0.409 0.000 1.047 41 K CA 1.472 57.586 56.287 -0.288 0.000 0.935 41 K CB -0.137 32.030 32.500 -0.554 0.000 0.728 41 K HN 0.434 nan 8.250 nan 0.000 0.452 42 Y N -1.084 119.297 120.300 0.137 0.000 2.430 42 Y HA 0.155 4.705 4.550 -0.000 0.000 0.254 42 Y C 0.233 176.231 175.900 0.163 0.000 1.088 42 Y CA -0.517 57.684 58.100 0.168 0.000 1.267 42 Y CB 1.138 39.717 38.460 0.197 0.000 1.204 42 Y HN -0.108 nan 8.280 nan 0.000 0.515 43 V N -2.693 117.359 119.914 0.230 0.000 3.130 43 V HA 0.863 4.983 4.120 -0.000 0.000 0.310 43 V C -1.018 175.164 176.094 0.146 0.000 1.158 43 V CA -1.317 61.052 62.300 0.114 0.000 1.029 43 V CB 2.224 34.033 31.823 -0.024 0.000 1.057 43 V HN -0.333 nan 8.190 nan 0.000 0.436 44 V N 1.581 121.568 119.914 0.121 0.000 2.588 44 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 44 V C -0.022 176.145 176.094 0.122 0.000 1.042 44 V CA -0.133 62.271 62.300 0.174 0.000 0.877 44 V CB 1.848 33.795 31.823 0.208 0.000 0.996 44 V HN 1.123 nan 8.190 nan 0.000 0.425 45 S N 4.979 120.755 115.700 0.127 0.000 2.422 45 S HA 0.682 5.151 4.470 -0.000 0.000 0.308 45 S C -0.930 173.740 174.600 0.118 0.000 1.097 45 S CA -0.399 57.861 58.200 0.099 0.000 1.099 45 S CB 0.515 63.756 63.200 0.069 0.000 0.976 45 S HN 0.580 nan 8.310 nan 0.000 0.471 46 L N 6.182 127.488 121.223 0.139 0.000 2.333 46 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 46 L C -0.393 176.588 176.870 0.184 0.000 1.004 46 L CA -0.313 54.609 54.840 0.136 0.000 0.820 46 L CB 1.554 43.677 42.059 0.106 0.000 1.247 46 L HN 0.649 nan 8.230 nan 0.000 0.416 47 N N 3.187 121.960 118.700 0.123 0.000 2.422 47 N HA 0.347 5.087 4.740 -0.000 0.000 0.266 47 N C -1.526 174.058 175.510 0.123 0.000 1.007 47 N CA 0.133 53.252 53.050 0.115 0.000 0.941 47 N CB 1.280 39.803 38.487 0.060 0.000 1.115 47 N HN 0.603 nan 8.380 nan 0.000 0.492 48 S N 2.778 118.590 115.700 0.186 0.000 2.668 48 S HA 0.129 4.598 4.470 -0.000 0.000 0.277 48 S C -1.112 173.581 174.600 0.154 0.000 1.170 48 S CA -0.622 57.667 58.200 0.150 0.000 0.994 48 S CB 0.312 63.586 63.200 0.123 0.000 1.051 48 S HN 0.667 nan 8.310 nan 0.000 0.484 49 Q N 3.250 123.097 119.800 0.079 0.000 2.410 49 Q HA -0.184 4.156 4.340 -0.000 0.000 0.369 49 Q C 0.857 176.889 176.000 0.054 0.000 1.342 49 Q CA 1.158 56.998 55.803 0.061 0.000 1.133 49 Q CB -2.332 26.443 28.738 0.062 0.000 1.288 49 Q HN 2.081 nan 8.270 nan 0.000 0.320 50 G N 0.290 109.109 108.800 0.030 0.000 2.180 50 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 50 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 50 G C -0.154 174.736 174.900 -0.016 0.000 0.989 50 G CA 0.741 45.846 45.100 0.009 0.000 0.692 50 G HN 0.552 nan 8.290 nan 0.000 0.526 51 K N -0.651 119.735 120.400 -0.025 0.000 2.464 51 K HA 0.575 4.895 4.320 -0.000 0.000 0.253 51 K C -0.635 175.820 176.600 -0.242 0.000 0.933 51 K CA -0.969 55.219 56.287 -0.166 0.000 0.801 51 K CB 2.012 34.362 32.500 -0.251 0.000 1.271 51 K HN 0.166 nan 8.250 nan 0.000 0.430 52 Q N 1.882 121.501 119.800 -0.302 0.000 2.282 52 Q HA 0.304 4.644 4.340 -0.000 0.000 0.260 52 Q C -1.278 174.515 176.000 -0.344 0.000 0.964 52 Q CA -0.279 55.412 55.803 -0.186 0.000 0.880 52 Q CB 0.894 29.581 28.738 -0.085 0.000 1.286 52 Q HN 0.467 nan 8.270 nan 0.000 0.445 53 H N 4.010 123.099 119.070 0.031 0.000 2.658 53 H HA 0.325 4.881 4.556 -0.000 0.000 0.337 53 H C -1.180 174.164 175.328 0.027 0.000 1.009 53 H CA -0.817 55.255 56.048 0.040 0.000 1.231 53 H CB 1.543 31.354 29.762 0.082 0.000 1.508 53 H HN 0.461 nan 8.280 nan 0.000 0.517 54 L N 5.276 126.551 121.223 0.086 0.000 2.255 54 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 54 L C -0.778 176.070 176.870 -0.037 0.000 1.046 54 L CA -0.209 54.630 54.840 -0.002 0.000 0.816 54 L CB -0.005 42.011 42.059 -0.071 0.000 1.197 54 L HN 0.471 nan 8.230 nan 0.000 0.427 55 I N 5.177 125.744 120.570 -0.005 0.000 2.377 55 I HA 0.257 4.426 4.170 -0.000 0.000 0.293 55 I C -0.825 175.245 176.117 -0.078 0.000 0.987 55 I CA -0.801 60.522 61.300 0.038 0.000 1.185 55 I CB 1.178 39.273 38.000 0.158 0.000 1.341 55 I HN 0.421 nan 8.210 nan 0.000 0.455 56 Y N 5.293 125.586 120.300 -0.013 0.000 2.335 56 Y HA 0.139 4.689 4.550 -0.000 0.000 0.331 56 Y C 1.425 177.245 175.900 -0.135 0.000 1.094 56 Y CA -0.176 57.802 58.100 -0.203 0.000 1.253 56 Y CB 0.810 38.802 38.460 -0.779 0.000 1.203 56 Y HN 0.477 nan 8.280 nan 0.000 0.508 57 K N 1.384 121.870 120.400 0.143 0.000 2.152 57 K HA -0.220 4.099 4.320 -0.000 0.000 0.206 57 K C 1.799 178.503 176.600 0.173 0.000 1.048 57 K CA 1.630 58.006 56.287 0.148 0.000 0.933 57 K CB -0.220 32.392 32.500 0.188 0.000 0.721 57 K HN 0.862 nan 8.250 nan 0.000 0.447 58 H N -1.184 118.029 119.070 0.239 0.000 2.518 58 H HA 0.028 4.584 4.556 -0.000 0.000 0.289 58 H C 1.444 176.860 175.328 0.146 0.000 1.051 58 H CA 0.893 57.036 56.048 0.157 0.000 1.280 58 H CB 0.044 29.868 29.762 0.102 0.000 1.380 58 H HN 0.149 nan 8.280 nan 0.000 0.566 59 A N 1.436 124.465 122.820 0.347 0.000 2.308 59 A HA 0.277 4.597 4.320 -0.000 0.000 0.217 59 A C 0.994 178.726 177.584 0.247 0.000 1.216 59 A CA -0.444 51.812 52.037 0.365 0.000 0.864 59 A CB 0.058 19.326 19.000 0.446 0.000 0.902 59 A HN 0.248 nan 8.150 nan 0.000 0.499 60 I N 0.198 120.812 120.570 0.074 0.000 2.428 60 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 60 I C 1.023 177.081 176.117 -0.098 0.000 1.019 60 I CA -0.279 60.928 61.300 -0.155 0.000 1.351 60 I CB 1.803 39.609 38.000 -0.324 0.000 1.412 60 I HN 0.079 nan 8.210 nan 0.000 0.513 61 S N 2.641 118.270 115.700 -0.120 0.000 2.452 61 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 61 S C 0.443 174.973 174.600 -0.116 0.000 1.057 61 S CA 0.476 58.641 58.200 -0.059 0.000 0.949 61 S CB 0.468 63.670 63.200 0.005 0.000 0.836 61 S HN 0.762 nan 8.310 nan 0.000 0.518 62 T N 0.672 115.120 114.554 -0.177 0.000 2.894 62 T HA 0.534 4.883 4.350 -0.000 0.000 0.309 62 T C -1.899 172.672 174.700 -0.216 0.000 1.208 62 T CA -0.514 61.501 62.100 -0.141 0.000 1.016 62 T CB 1.292 70.089 68.868 -0.118 0.000 1.192 62 T HN 0.084 nan 8.240 nan 0.000 0.491 63 Y N 1.570 121.897 120.300 0.045 0.000 2.352 63 Y HA 0.599 5.149 4.550 -0.000 0.000 0.339 63 Y C 0.944 176.874 175.900 0.050 0.000 0.992 63 Y CA -0.811 57.313 58.100 0.041 0.000 1.100 63 Y CB 1.816 40.337 38.460 0.101 0.000 1.192 63 Y HN 0.700 nan 8.280 nan 0.000 0.458 64 T N 0.774 115.431 114.554 0.172 0.000 2.863 64 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 64 T C -0.818 173.894 174.700 0.021 0.000 1.009 64 T CA -0.727 61.440 62.100 0.112 0.000 0.989 64 T CB 1.178 70.131 68.868 0.141 0.000 1.004 64 T HN 0.687 nan 8.240 nan 0.000 0.455 65 V N -0.629 119.297 119.914 0.019 0.000 3.159 65 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 65 V C -0.251 175.850 176.094 0.012 0.000 1.190 65 V CA -1.318 60.965 62.300 -0.029 0.000 1.037 65 V CB 1.744 33.551 31.823 -0.026 0.000 1.060 65 V HN 0.948 nan 8.190 nan 0.000 0.437 66 E N 0.000 120.201 120.200 0.001 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.406 56.400 0.009 0.000 0.976 66 E CB 0.000 29.701 29.700 0.002 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440