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 1kq2_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 0.000 175.486 175.510 -0.041 0.000 1.280 6 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 6 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 7 I N 0.288 120.832 120.570 -0.044 0.000 2.493 7 I HA -0.198 3.971 4.170 -0.000 0.000 0.254 7 I C 2.289 178.344 176.117 -0.102 0.000 1.160 7 I CA 0.752 62.012 61.300 -0.067 0.000 1.445 7 I CB -0.040 37.929 38.000 -0.051 0.000 1.086 7 I HN 0.649 nan 8.210 nan 0.000 0.433 8 Q N 1.252 121.002 119.800 -0.083 0.000 1.993 8 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 8 Q C 1.726 177.614 176.000 -0.185 0.000 0.984 8 Q CA 2.096 57.827 55.803 -0.120 0.000 0.837 8 Q CB 0.070 28.772 28.738 -0.061 0.000 0.902 8 Q HN 0.405 nan 8.270 nan 0.000 0.423 9 D N 0.162 120.499 120.400 -0.106 0.000 2.149 9 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 9 D C 1.688 177.923 176.300 -0.109 0.000 0.990 9 D CA 1.187 55.149 54.000 -0.063 0.000 0.839 9 D CB -0.003 40.826 40.800 0.049 0.000 0.948 9 D HN 0.132 nan 8.370 nan 0.000 0.460 10 K N 0.087 120.412 120.400 -0.125 0.000 2.097 10 K HA -0.005 4.314 4.320 -0.000 0.000 0.205 10 K C 2.002 178.437 176.600 -0.275 0.000 1.050 10 K CA 1.127 57.325 56.287 -0.149 0.000 0.938 10 K CB -0.032 32.395 32.500 -0.121 0.000 0.718 10 K HN 0.063 nan 8.250 nan 0.000 0.442 11 A N 0.907 123.506 122.820 -0.369 0.000 1.872 11 A HA -0.094 4.225 4.320 -0.000 0.000 0.214 11 A C 2.051 179.112 177.584 -0.871 0.000 1.187 11 A CA 1.099 52.739 52.037 -0.662 0.000 0.614 11 A CB -0.609 18.063 19.000 -0.546 0.000 0.826 11 A HN 0.148 nan 8.150 nan 0.000 0.442 12 L N -0.791 120.062 121.223 -0.616 0.000 2.017 12 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 12 L C 2.746 179.402 176.870 -0.357 0.000 1.073 12 L CA 1.550 56.029 54.840 -0.602 0.000 0.745 12 L CB -0.735 40.607 42.059 -1.195 0.000 0.894 12 L HN 0.372 nan 8.230 nan 0.000 0.432 13 E N 0.753 120.827 120.200 -0.210 0.000 2.070 13 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 13 E C 1.836 178.402 176.600 -0.057 0.000 1.004 13 E CA 1.697 58.118 56.400 0.035 0.000 0.805 13 E CB -0.324 29.401 29.700 0.042 0.000 0.744 13 E HN 0.508 nan 8.360 nan 0.000 0.451 14 N N -1.176 117.398 118.700 -0.210 0.000 2.069 14 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 14 N C 1.873 177.312 175.510 -0.118 0.000 1.031 14 N CA 1.286 54.206 53.050 -0.218 0.000 0.852 14 N CB -0.121 38.143 38.487 -0.372 0.000 1.018 14 N HN -0.009 nan 8.380 nan 0.000 0.423 15 F N 1.610 121.512 119.950 -0.080 0.000 2.075 15 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 15 F C 2.482 178.266 175.800 -0.026 0.000 1.113 15 F CA 1.022 58.982 58.000 -0.067 0.000 1.218 15 F CB -1.060 37.870 39.000 -0.116 0.000 0.984 15 F HN 0.029 nan 8.300 nan 0.000 0.472 16 K N 0.483 120.997 120.400 0.191 0.000 2.059 16 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 16 K C 2.168 178.829 176.600 0.102 0.000 1.050 16 K CA 1.577 57.955 56.287 0.150 0.000 0.927 16 K CB -0.399 32.219 32.500 0.196 0.000 0.714 16 K HN 0.229 nan 8.250 nan 0.000 0.447 17 A N 1.930 124.796 122.820 0.076 0.000 1.824 17 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 17 A C 1.646 179.259 177.584 0.049 0.000 1.209 17 A CA 1.766 53.832 52.037 0.048 0.000 0.614 17 A CB -0.823 18.191 19.000 0.022 0.000 0.852 17 A HN 0.459 nan 8.150 nan 0.000 0.447 18 N N 0.163 118.896 118.700 0.055 0.000 2.635 18 N HA -0.094 4.645 4.740 -0.000 0.000 0.191 18 N C -0.190 175.359 175.510 0.065 0.000 1.155 18 N CA 0.944 54.028 53.050 0.056 0.000 0.927 18 N CB -0.402 38.124 38.487 0.064 0.000 0.976 18 N HN 0.594 nan 8.380 nan 0.000 0.448 19 Q N -0.562 119.283 119.800 0.074 0.000 2.453 19 Q HA -0.151 4.189 4.340 -0.000 0.000 0.294 19 Q C -0.834 175.198 176.000 0.054 0.000 1.295 19 Q CA 0.470 56.309 55.803 0.061 0.000 0.853 19 Q CB -1.938 26.824 28.738 0.040 0.000 1.193 19 Q HN 0.255 nan 8.270 nan 0.000 0.461 20 T N 0.703 115.308 114.554 0.086 0.000 2.916 20 T HA 0.144 4.494 4.350 -0.000 0.000 0.303 20 T C 0.293 174.966 174.700 -0.045 0.000 1.025 20 T CA -0.254 61.877 62.100 0.052 0.000 1.142 20 T CB 0.967 69.930 68.868 0.159 0.000 0.947 20 T HN 0.182 nan 8.240 nan 0.000 0.544 21 E N 3.076 123.244 120.200 -0.054 0.000 2.070 21 E HA 0.321 4.671 4.350 -0.000 0.000 0.282 21 E C -0.221 176.292 176.600 -0.146 0.000 1.104 21 E CA -0.526 55.827 56.400 -0.079 0.000 0.876 21 E CB -0.025 29.646 29.700 -0.047 0.000 1.055 21 E HN 0.496 nan 8.360 nan 0.000 0.401 22 V N 1.849 121.635 119.914 -0.213 0.000 2.630 22 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 22 V C 0.085 176.076 176.094 -0.171 0.000 1.046 22 V CA -0.742 61.389 62.300 -0.281 0.000 0.934 22 V CB 1.983 33.501 31.823 -0.508 0.000 1.003 22 V HN 0.491 nan 8.190 nan 0.000 0.451 23 T N 3.865 118.335 114.554 -0.141 0.000 2.749 23 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 23 T C -0.230 174.358 174.700 -0.186 0.000 0.970 23 T CA -0.229 61.747 62.100 -0.207 0.000 0.980 23 T CB 1.127 69.851 68.868 -0.241 0.000 0.924 23 T HN 0.714 nan 8.240 nan 0.000 0.456 24 V N 5.064 124.837 119.914 -0.234 0.000 2.350 24 V HA 0.430 4.550 4.120 -0.000 0.000 0.276 24 V C -0.436 175.538 176.094 -0.200 0.000 1.028 24 V CA -0.836 61.341 62.300 -0.205 0.000 0.860 24 V CB -0.006 31.699 31.823 -0.197 0.000 0.990 24 V HN 0.752 nan 8.190 nan 0.000 0.453 25 F N 4.609 124.490 119.950 -0.114 0.000 2.410 25 F HA 0.599 5.125 4.527 -0.001 0.000 0.349 25 F C 0.259 176.076 175.800 0.029 0.000 1.117 25 F CA -0.288 57.727 58.000 0.025 0.000 1.104 25 F CB 0.879 39.866 39.000 -0.022 0.000 1.122 25 F HN 0.317 nan 8.300 nan 0.000 0.483 26 F N 2.465 122.477 119.950 0.104 0.000 2.411 26 F HA 0.300 4.827 4.527 -0.001 0.000 0.324 26 F C 1.311 177.181 175.800 0.115 0.000 1.086 26 F CA -0.919 57.144 58.000 0.104 0.000 1.028 26 F CB 0.784 39.881 39.000 0.162 0.000 1.284 26 F HN 0.344 nan 8.300 nan 0.000 0.501 27 L N 0.900 122.292 121.223 0.283 0.000 2.093 27 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 27 L C 1.774 178.750 176.870 0.177 0.000 1.085 27 L CA 1.135 56.083 54.840 0.180 0.000 0.755 27 L CB -0.556 41.586 42.059 0.139 0.000 0.904 27 L HN 0.664 nan 8.230 nan 0.000 0.435 28 N N 0.029 118.858 118.700 0.215 0.000 2.461 28 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 28 N C 1.197 176.800 175.510 0.154 0.000 1.134 28 N CA 0.869 54.009 53.050 0.151 0.000 0.878 28 N CB 0.146 38.703 38.487 0.117 0.000 0.972 28 N HN 0.264 nan 8.380 nan 0.000 0.456 29 G N -1.269 107.652 108.800 0.203 0.000 2.175 29 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.244 29 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.244 29 G C -0.207 174.808 174.900 0.193 0.000 0.982 29 G CA 0.097 45.309 45.100 0.186 0.000 0.641 29 G HN 0.425 nan 8.290 nan 0.000 0.527 30 F N 2.184 122.124 119.950 -0.015 0.000 2.378 30 F HA 0.682 5.209 4.527 -0.000 0.000 0.319 30 F C 0.471 176.172 175.800 -0.165 0.000 1.155 30 F CA 0.014 57.889 58.000 -0.208 0.000 1.157 30 F CB 0.976 39.678 39.000 -0.497 0.000 1.252 30 F HN 0.577 nan 8.300 nan 0.000 0.550 31 Q N 3.601 122.594 119.800 -1.346 0.000 2.527 31 Q HA 0.555 4.895 4.340 -0.000 0.000 0.280 31 Q C -2.118 173.263 176.000 -1.033 0.000 0.977 31 Q CA -1.070 54.214 55.803 -0.865 0.000 0.837 31 Q CB 2.396 30.744 28.738 -0.649 0.000 1.454 31 Q HN 0.745 nan 8.270 nan 0.000 0.387 32 M N 1.297 120.591 119.600 -0.511 0.000 2.433 32 M HA 0.484 4.964 4.480 -0.000 0.000 0.290 32 M C -1.397 174.757 176.300 -0.243 0.000 1.173 32 M CA -0.688 54.395 55.300 -0.360 0.000 0.905 32 M CB 3.190 35.666 32.600 -0.208 0.000 1.692 32 M HN 0.653 nan 8.290 nan 0.000 0.462 33 K N 1.561 121.843 120.400 -0.197 0.000 2.265 33 K HA 0.797 5.117 4.320 -0.000 0.000 0.267 33 K C -0.681 175.871 176.600 -0.079 0.000 0.994 33 K CA -0.207 55.992 56.287 -0.147 0.000 0.860 33 K CB 1.453 33.871 32.500 -0.137 0.000 1.099 33 K HN 0.905 nan 8.250 nan 0.000 0.448 34 G N 1.338 110.100 108.800 -0.063 0.000 2.561 34 G HA2 0.358 4.318 3.960 -0.000 0.000 0.310 34 G HA3 0.358 4.318 3.960 -0.000 0.000 0.310 34 G C -1.756 173.129 174.900 -0.026 0.000 1.292 34 G CA -0.578 44.511 45.100 -0.018 0.000 0.811 34 G HN 0.366 nan 8.290 nan 0.000 0.482 35 V N 0.897 120.816 119.914 0.007 0.000 2.495 35 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 35 V C 0.125 176.242 176.094 0.039 0.000 1.031 35 V CA -0.586 61.719 62.300 0.009 0.000 0.871 35 V CB 1.577 33.413 31.823 0.021 0.000 0.988 35 V HN 0.580 nan 8.190 nan 0.000 0.432 36 I N 3.923 124.520 120.570 0.045 0.000 2.436 36 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 36 I C 1.110 177.297 176.117 0.115 0.000 1.083 36 I CA 0.405 61.759 61.300 0.090 0.000 1.372 36 I CB 0.833 38.892 38.000 0.098 0.000 1.408 36 I HN 0.802 nan 8.210 nan 0.000 0.516 37 E N 4.167 124.435 120.200 0.114 0.000 2.175 37 E HA 0.130 4.480 4.350 -0.000 0.000 0.195 37 E C 0.094 176.763 176.600 0.115 0.000 0.934 37 E CA 0.470 56.927 56.400 0.096 0.000 0.870 37 E CB 0.642 30.378 29.700 0.061 0.000 0.838 37 E HN 0.627 nan 8.360 nan 0.000 0.474 38 E N -1.268 119.014 120.200 0.136 0.000 2.445 38 E HA 0.426 4.775 4.350 -0.000 0.000 0.273 38 E C -1.664 175.078 176.600 0.236 0.000 0.961 38 E CA -0.915 55.547 56.400 0.102 0.000 0.807 38 E CB 2.488 32.197 29.700 0.015 0.000 1.362 38 E HN 0.022 nan 8.360 nan 0.000 0.453 39 Y N -0.861 119.443 120.300 0.007 0.000 2.554 39 Y HA 0.324 4.874 4.550 -0.001 0.000 0.338 39 Y C -1.978 173.918 175.900 -0.006 0.000 1.247 39 Y CA -1.141 56.963 58.100 0.006 0.000 1.255 39 Y CB 0.126 38.594 38.460 0.013 0.000 1.346 39 Y HN 0.547 nan 8.280 nan 0.000 0.481 40 D N 1.482 121.946 120.400 0.106 0.000 2.808 40 D HA 0.302 4.942 4.640 -0.000 0.000 0.249 40 D C 0.651 176.987 176.300 0.061 0.000 1.151 40 D CA -0.516 53.495 54.000 0.019 0.000 1.089 40 D CB 0.807 41.606 40.800 -0.002 0.000 1.295 40 D HN 0.642 nan 8.370 nan 0.000 0.631 41 K N -1.548 118.796 120.400 -0.094 0.000 2.211 41 K HA -0.119 4.200 4.320 -0.000 0.000 0.203 41 K C 0.919 177.286 176.600 -0.389 0.000 1.050 41 K CA 1.351 57.461 56.287 -0.296 0.000 0.945 41 K CB -0.128 32.054 32.500 -0.530 0.000 0.732 41 K HN 0.420 nan 8.250 nan 0.000 0.451 42 Y N -0.621 119.746 120.300 0.111 0.000 2.506 42 Y HA 0.117 4.666 4.550 -0.000 0.000 0.287 42 Y C 1.095 177.051 175.900 0.094 0.000 1.147 42 Y CA -0.080 58.098 58.100 0.129 0.000 1.241 42 Y CB 0.072 38.635 38.460 0.173 0.000 1.279 42 Y HN -0.088 nan 8.280 nan 0.000 0.527 43 V N -1.735 118.286 119.914 0.179 0.000 3.406 43 V HA 0.813 4.933 4.120 -0.000 0.000 0.305 43 V C -0.434 175.714 176.094 0.089 0.000 1.136 43 V CA -1.201 61.118 62.300 0.031 0.000 1.011 43 V CB 1.714 33.475 31.823 -0.104 0.000 1.221 43 V HN -0.229 nan 8.190 nan 0.000 0.454 44 V N 0.547 120.496 119.914 0.060 0.000 2.752 44 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 44 V C -0.383 175.766 176.094 0.092 0.000 1.133 44 V CA -0.028 62.349 62.300 0.128 0.000 0.919 44 V CB 1.899 33.806 31.823 0.140 0.000 1.026 44 V HN 1.163 nan 8.190 nan 0.000 0.429 45 S N 5.007 120.774 115.700 0.112 0.000 2.452 45 S HA 0.736 5.206 4.470 -0.000 0.000 0.284 45 S C -0.866 173.797 174.600 0.105 0.000 1.171 45 S CA -0.324 57.927 58.200 0.086 0.000 1.064 45 S CB 0.622 63.860 63.200 0.063 0.000 0.967 45 S HN 0.621 nan 8.310 nan 0.000 0.484 46 L N 6.201 127.496 121.223 0.120 0.000 2.349 46 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 46 L C -0.420 176.535 176.870 0.142 0.000 0.996 46 L CA -0.418 54.499 54.840 0.129 0.000 0.825 46 L CB 1.504 43.649 42.059 0.144 0.000 1.243 46 L HN 0.640 nan 8.230 nan 0.000 0.412 47 N N 3.321 122.078 118.700 0.095 0.000 2.414 47 N HA 0.237 4.977 4.740 -0.000 0.000 0.256 47 N C -1.449 174.124 175.510 0.105 0.000 1.029 47 N CA 0.161 53.257 53.050 0.077 0.000 0.948 47 N CB 1.302 39.812 38.487 0.039 0.000 1.102 47 N HN 0.598 nan 8.380 nan 0.000 0.496 48 S N 2.512 118.316 115.700 0.174 0.000 2.557 48 S HA 0.162 4.632 4.470 -0.000 0.000 0.291 48 S C -0.042 174.641 174.600 0.138 0.000 1.116 48 S CA -0.477 57.817 58.200 0.157 0.000 0.992 48 S CB 0.517 63.829 63.200 0.188 0.000 1.028 48 S HN 0.669 nan 8.310 nan 0.000 0.484 49 Q N 2.761 122.603 119.800 0.071 0.000 2.436 49 Q HA -0.264 4.076 4.340 -0.000 0.000 0.264 49 Q C 0.894 176.920 176.000 0.043 0.000 1.093 49 Q CA 1.754 57.589 55.803 0.053 0.000 0.994 49 Q CB -2.496 26.281 28.738 0.064 0.000 1.434 49 Q HN 2.087 nan 8.270 nan 0.000 0.520 50 G N -0.083 108.736 108.800 0.032 0.000 2.253 50 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.251 50 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.251 50 G C 0.081 174.969 174.900 -0.020 0.000 0.998 50 G CA 0.590 45.695 45.100 0.008 0.000 0.621 50 G HN 0.592 nan 8.290 nan 0.000 0.524 51 K N 0.531 120.910 120.400 -0.036 0.000 2.118 51 K HA 0.554 4.874 4.320 -0.000 0.000 0.267 51 K C -0.052 176.358 176.600 -0.317 0.000 0.991 51 K CA -0.587 55.602 56.287 -0.164 0.000 0.916 51 K CB 0.741 33.130 32.500 -0.185 0.000 1.041 51 K HN 0.105 nan 8.250 nan 0.000 0.455 52 Q N 2.720 122.332 119.800 -0.313 0.000 2.279 52 Q HA 0.144 4.484 4.340 -0.000 0.000 0.256 52 Q C -1.363 174.399 176.000 -0.396 0.000 0.937 52 Q CA 0.016 55.670 55.803 -0.248 0.000 0.933 52 Q CB 0.666 29.336 28.738 -0.114 0.000 1.189 52 Q HN 0.474 nan 8.270 nan 0.000 0.417 53 H N 3.889 122.984 119.070 0.042 0.000 2.539 53 H HA 0.300 4.856 4.556 -0.000 0.000 0.332 53 H C -1.083 174.271 175.328 0.042 0.000 1.031 53 H CA -0.801 55.281 56.048 0.057 0.000 1.206 53 H CB 1.393 31.212 29.762 0.096 0.000 1.446 53 H HN 0.442 nan 8.280 nan 0.000 0.496 54 L N 5.212 126.500 121.223 0.109 0.000 2.257 54 L HA 0.368 4.707 4.340 -0.000 0.000 0.290 54 L C -0.572 176.290 176.870 -0.014 0.000 1.044 54 L CA -0.222 54.626 54.840 0.013 0.000 0.810 54 L CB 0.053 42.080 42.059 -0.053 0.000 1.193 54 L HN 0.468 nan 8.230 nan 0.000 0.425 55 I N 5.301 125.854 120.570 -0.028 0.000 2.406 55 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 55 I C -0.854 175.171 176.117 -0.152 0.000 0.999 55 I CA -0.858 60.425 61.300 -0.028 0.000 1.124 55 I CB 1.150 39.166 38.000 0.026 0.000 1.289 55 I HN 0.402 nan 8.210 nan 0.000 0.441 56 Y N 5.446 125.696 120.300 -0.083 0.000 2.442 56 Y HA 0.092 4.642 4.550 -0.000 0.000 0.330 56 Y C 1.458 177.200 175.900 -0.263 0.000 1.129 56 Y CA 0.015 57.954 58.100 -0.269 0.000 1.365 56 Y CB 0.720 38.746 38.460 -0.723 0.000 1.233 56 Y HN 0.482 nan 8.280 nan 0.000 0.529 57 K N 1.362 121.771 120.400 0.015 0.000 2.211 57 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 57 K C 1.658 178.289 176.600 0.051 0.000 1.050 57 K CA 1.300 57.604 56.287 0.027 0.000 0.945 57 K CB -0.172 32.395 32.500 0.112 0.000 0.732 57 K HN 0.846 nan 8.250 nan 0.000 0.451 58 H N -1.291 117.873 119.070 0.158 0.000 2.561 58 H HA 0.107 4.663 4.556 -0.000 0.000 0.278 58 H C 1.423 176.791 175.328 0.067 0.000 1.014 58 H CA 0.694 56.799 56.048 0.095 0.000 1.211 58 H CB 0.140 29.944 29.762 0.070 0.000 1.365 58 H HN 0.145 nan 8.280 nan 0.000 0.594 59 A N 1.578 124.519 122.820 0.201 0.000 2.085 59 A HA 0.254 4.574 4.320 -0.000 0.000 0.208 59 A C 1.234 178.801 177.584 -0.029 0.000 1.191 59 A CA -0.426 51.731 52.037 0.200 0.000 0.799 59 A CB 0.219 19.390 19.000 0.285 0.000 0.877 59 A HN 0.213 nan 8.150 nan 0.000 0.473 60 I N -0.085 120.350 120.570 -0.225 0.000 2.779 60 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 60 I C 1.545 177.528 176.117 -0.223 0.000 1.134 60 I CA 0.207 61.245 61.300 -0.438 0.000 1.398 60 I CB 1.562 39.235 38.000 -0.544 0.000 1.404 60 I HN 0.299 nan 8.210 nan 0.000 0.587 61 S N 2.406 117.979 115.700 -0.213 0.000 2.979 61 S HA 0.205 4.675 4.470 -0.000 0.000 0.243 61 S C 0.500 175.031 174.600 -0.115 0.000 1.036 61 S CA 0.283 58.430 58.200 -0.088 0.000 0.846 61 S CB 0.584 63.791 63.200 0.013 0.000 0.806 61 S HN 0.734 nan 8.310 nan 0.000 0.568 62 T N 1.239 115.730 114.554 -0.106 0.000 2.912 62 T HA 0.594 4.944 4.350 -0.000 0.000 0.299 62 T C -2.076 172.610 174.700 -0.023 0.000 1.052 62 T CA -0.280 61.791 62.100 -0.049 0.000 0.996 62 T CB 1.330 70.152 68.868 -0.076 0.000 1.070 62 T HN 0.245 nan 8.240 nan 0.000 0.465 63 Y N 1.320 121.679 120.300 0.098 0.000 2.335 63 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 63 Y C 0.756 176.708 175.900 0.086 0.000 0.977 63 Y CA -0.586 57.551 58.100 0.063 0.000 1.114 63 Y CB 1.753 40.250 38.460 0.062 0.000 1.182 63 Y HN 0.510 nan 8.280 nan 0.000 0.463 64 T N 3.693 118.382 114.554 0.226 0.000 2.876 64 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 64 T C 0.070 174.800 174.700 0.050 0.000 1.014 64 T CA -0.795 61.410 62.100 0.175 0.000 0.986 64 T CB 1.293 70.337 68.868 0.293 0.000 1.021 64 T HN 0.466 nan 8.240 nan 0.000 0.458 65 V N 0.262 120.207 119.914 0.052 0.000 4.219 65 V HA 0.774 4.894 4.120 -0.000 0.000 0.275 65 V C -0.193 175.915 176.094 0.024 0.000 1.240 65 V CA -0.597 61.709 62.300 0.010 0.000 0.821 65 V CB 0.531 32.404 31.823 0.082 0.000 1.250 65 V HN 0.737 nan 8.190 nan 0.000 0.428 66 E N 0.000 120.215 120.200 0.026 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.414 56.400 0.023 0.000 0.976 66 E CB 0.000 29.704 29.700 0.008 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440