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_N 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 0.000 175.472 175.510 -0.063 0.000 1.280 6 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 6 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 7 I N 0.465 120.999 120.570 -0.059 0.000 2.151 7 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 7 I C 2.711 178.755 176.117 -0.122 0.000 1.080 7 I CA 2.140 63.392 61.300 -0.080 0.000 1.339 7 I CB -0.340 37.628 38.000 -0.053 0.000 1.039 7 I HN 0.681 nan 8.210 nan 0.000 0.409 8 Q N 0.976 120.715 119.800 -0.102 0.000 2.050 8 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 8 Q C 1.731 177.587 176.000 -0.240 0.000 0.980 8 Q CA 2.142 57.857 55.803 -0.148 0.000 0.840 8 Q CB 0.008 28.704 28.738 -0.070 0.000 0.898 8 Q HN 0.442 nan 8.270 nan 0.000 0.424 9 D N 0.246 120.548 120.400 -0.162 0.000 2.117 9 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 9 D C 1.841 178.021 176.300 -0.201 0.000 0.982 9 D CA 0.917 54.826 54.000 -0.152 0.000 0.828 9 D CB -0.058 40.727 40.800 -0.024 0.000 0.967 9 D HN 0.151 nan 8.370 nan 0.000 0.464 10 K N 0.877 121.171 120.400 -0.177 0.000 2.063 10 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 10 K C 2.012 178.413 176.600 -0.331 0.000 1.048 10 K CA 1.014 57.186 56.287 -0.191 0.000 0.928 10 K CB -0.551 31.862 32.500 -0.146 0.000 0.713 10 K HN 0.111 nan 8.250 nan 0.000 0.442 11 A N 1.109 123.663 122.820 -0.442 0.000 1.873 11 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 11 A C 2.370 179.267 177.584 -1.147 0.000 1.186 11 A CA 1.036 52.602 52.037 -0.784 0.000 0.616 11 A CB -0.590 18.006 19.000 -0.674 0.000 0.823 11 A HN 0.177 nan 8.150 nan 0.000 0.442 12 L N -0.696 120.020 121.223 -0.845 0.000 2.093 12 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 12 L C 2.640 179.180 176.870 -0.551 0.000 1.085 12 L CA 1.697 56.036 54.840 -0.835 0.000 0.755 12 L CB -0.365 40.885 42.059 -1.348 0.000 0.904 12 L HN 0.630 nan 8.230 nan 0.000 0.435 13 E N 0.357 120.341 120.200 -0.361 0.000 2.051 13 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 13 E C 2.049 178.598 176.600 -0.084 0.000 0.991 13 E CA 1.289 57.666 56.400 -0.037 0.000 0.799 13 E CB -0.068 29.625 29.700 -0.012 0.000 0.748 13 E HN 0.400 nan 8.360 nan 0.000 0.449 14 N N -0.183 118.377 118.700 -0.234 0.000 2.084 14 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 14 N C 1.743 177.220 175.510 -0.056 0.000 1.030 14 N CA 1.247 54.187 53.050 -0.184 0.000 0.849 14 N CB -0.225 38.087 38.487 -0.293 0.000 1.012 14 N HN 0.120 nan 8.380 nan 0.000 0.423 15 F N 1.772 121.667 119.950 -0.091 0.000 2.134 15 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 15 F C 2.625 178.412 175.800 -0.021 0.000 1.097 15 F CA 0.802 58.758 58.000 -0.072 0.000 1.264 15 F CB -0.966 37.957 39.000 -0.129 0.000 1.001 15 F HN 0.103 nan 8.300 nan 0.000 0.479 16 K N 0.471 120.987 120.400 0.193 0.000 2.002 16 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 16 K C 2.277 178.947 176.600 0.117 0.000 1.048 16 K CA 1.338 57.731 56.287 0.178 0.000 0.930 16 K CB -0.362 32.295 32.500 0.263 0.000 0.714 16 K HN 0.150 nan 8.250 nan 0.000 0.438 17 A N 0.953 123.826 122.820 0.089 0.000 1.972 17 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 17 A C 1.270 178.885 177.584 0.052 0.000 1.169 17 A CA 1.894 53.965 52.037 0.056 0.000 0.635 17 A CB -0.433 18.587 19.000 0.033 0.000 0.810 17 A HN 0.511 nan 8.150 nan 0.000 0.446 18 N N -0.745 117.996 118.700 0.068 0.000 2.203 18 N HA 0.194 4.934 4.740 -0.000 0.000 0.207 18 N C -0.485 175.064 175.510 0.065 0.000 1.130 18 N CA 0.092 53.179 53.050 0.063 0.000 0.861 18 N CB 0.288 38.815 38.487 0.067 0.000 1.005 18 N HN 0.450 nan 8.380 nan 0.000 0.507 19 Q N -0.017 119.827 119.800 0.074 0.000 2.453 19 Q HA -0.179 4.161 4.340 -0.000 0.000 0.294 19 Q C -0.640 175.388 176.000 0.046 0.000 1.295 19 Q CA 0.815 56.653 55.803 0.058 0.000 0.853 19 Q CB -2.377 26.386 28.738 0.041 0.000 1.193 19 Q HN 0.520 nan 8.270 nan 0.000 0.461 20 T N -2.576 112.019 114.554 0.068 0.000 2.916 20 T HA 0.246 4.596 4.350 -0.000 0.000 0.303 20 T C 0.206 174.873 174.700 -0.054 0.000 1.025 20 T CA -0.570 61.549 62.100 0.032 0.000 1.142 20 T CB 1.439 70.374 68.868 0.112 0.000 0.947 20 T HN 0.207 nan 8.240 nan 0.000 0.544 21 E N 2.249 122.413 120.200 -0.061 0.000 2.104 21 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 21 E C -0.938 175.569 176.600 -0.154 0.000 1.127 21 E CA -0.250 56.103 56.400 -0.080 0.000 0.897 21 E CB 0.001 29.673 29.700 -0.046 0.000 1.043 21 E HN 0.579 nan 8.360 nan 0.000 0.410 22 V N 4.291 124.083 119.914 -0.203 0.000 2.513 22 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 22 V C 0.107 176.101 176.094 -0.168 0.000 1.035 22 V CA -0.770 61.357 62.300 -0.288 0.000 0.889 22 V CB 2.182 33.732 31.823 -0.455 0.000 0.988 22 V HN 0.627 nan 8.190 nan 0.000 0.440 23 T N 4.241 118.717 114.554 -0.129 0.000 2.743 23 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 23 T C -0.240 174.364 174.700 -0.161 0.000 0.972 23 T CA -0.223 61.787 62.100 -0.149 0.000 0.967 23 T CB 1.133 69.944 68.868 -0.093 0.000 0.926 23 T HN 0.358 nan 8.240 nan 0.000 0.459 24 V N 5.210 124.952 119.914 -0.286 0.000 2.406 24 V HA 0.430 4.550 4.120 -0.000 0.000 0.272 24 V C -0.363 175.368 176.094 -0.605 0.000 1.043 24 V CA -0.632 61.417 62.300 -0.418 0.000 0.915 24 V CB 0.216 31.737 31.823 -0.504 0.000 0.988 24 V HN 0.741 nan 8.190 nan 0.000 0.466 25 F N 4.313 123.993 119.950 -0.449 0.000 2.422 25 F HA 0.643 5.170 4.527 0.000 0.000 0.333 25 F C 0.091 175.606 175.800 -0.474 0.000 1.095 25 F CA -0.325 57.498 58.000 -0.294 0.000 1.038 25 F CB 1.330 40.249 39.000 -0.136 0.000 1.156 25 F HN 0.306 nan 8.300 nan 0.000 0.483 26 F N 1.998 122.008 119.950 0.101 0.000 2.457 26 F HA 0.342 4.868 4.527 -0.000 0.000 0.330 26 F C 1.233 177.051 175.800 0.030 0.000 1.069 26 F CA -0.692 57.325 58.000 0.028 0.000 1.009 26 F CB 0.659 39.652 39.000 -0.010 0.000 1.276 26 F HN 0.305 nan 8.300 nan 0.000 0.492 27 L N 1.086 122.424 121.223 0.191 0.000 2.187 27 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 27 L C 1.842 178.738 176.870 0.044 0.000 1.100 27 L CA 1.179 56.073 54.840 0.091 0.000 0.765 27 L CB -0.543 41.561 42.059 0.074 0.000 0.904 27 L HN 0.667 nan 8.230 nan 0.000 0.437 28 N N 0.036 118.728 118.700 -0.012 0.000 2.398 28 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 28 N C 1.257 176.737 175.510 -0.050 0.000 1.122 28 N CA 0.916 53.877 53.050 -0.147 0.000 0.866 28 N CB 0.480 38.689 38.487 -0.464 0.000 0.970 28 N HN 0.276 nan 8.380 nan 0.000 0.462 29 G N -0.788 108.093 108.800 0.136 0.000 2.195 29 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 29 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 29 G C -0.168 175.032 174.900 0.501 0.000 0.984 29 G CA -0.034 45.249 45.100 0.304 0.000 0.633 29 G HN 0.234 nan 8.290 nan 0.000 0.525 30 F N 1.776 121.853 119.950 0.211 0.000 2.485 30 F HA 0.568 5.095 4.527 -0.000 0.000 0.327 30 F C 1.059 176.942 175.800 0.138 0.000 1.203 30 F CA -0.435 57.647 58.000 0.138 0.000 1.295 30 F CB 0.551 39.581 39.000 0.051 0.000 1.191 30 F HN 0.562 nan 8.300 nan 0.000 0.588 31 Q N 1.339 121.206 119.800 0.112 0.000 2.416 31 Q HA 0.705 5.045 4.340 -0.000 0.000 0.281 31 Q C -1.738 174.188 176.000 -0.124 0.000 1.067 31 Q CA -1.004 54.627 55.803 -0.287 0.000 0.809 31 Q CB 3.392 31.534 28.738 -0.993 0.000 1.418 31 Q HN 0.763 nan 8.270 nan 0.000 0.411 32 M N 1.569 121.070 119.600 -0.164 0.000 2.378 32 M HA 0.474 4.954 4.480 -0.000 0.000 0.289 32 M C -1.840 174.349 176.300 -0.185 0.000 1.136 32 M CA -0.617 54.606 55.300 -0.128 0.000 0.917 32 M CB 2.393 34.958 32.600 -0.058 0.000 1.669 32 M HN 0.592 nan 8.290 nan 0.000 0.461 33 K N 2.314 122.627 120.400 -0.146 0.000 2.206 33 K HA 0.846 5.166 4.320 -0.000 0.000 0.264 33 K C -0.355 176.199 176.600 -0.076 0.000 0.967 33 K CA -0.180 56.037 56.287 -0.116 0.000 0.844 33 K CB 2.018 34.463 32.500 -0.091 0.000 1.099 33 K HN 0.967 nan 8.250 nan 0.000 0.441 34 G N 0.442 109.202 108.800 -0.066 0.000 2.435 34 G HA2 0.320 4.280 3.960 -0.000 0.000 0.296 34 G HA3 0.320 4.280 3.960 -0.000 0.000 0.296 34 G C -1.747 173.137 174.900 -0.027 0.000 1.240 34 G CA -0.507 44.578 45.100 -0.025 0.000 0.872 34 G HN 0.289 nan 8.290 nan 0.000 0.480 35 V N 0.821 120.740 119.914 0.008 0.000 2.540 35 V HA 0.464 4.584 4.120 -0.000 0.000 0.302 35 V C -0.051 176.073 176.094 0.050 0.000 1.035 35 V CA -0.564 61.745 62.300 0.016 0.000 0.873 35 V CB 1.656 33.495 31.823 0.028 0.000 0.992 35 V HN 0.591 nan 8.190 nan 0.000 0.428 36 I N 4.289 124.899 120.570 0.066 0.000 2.363 36 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 36 I C 1.170 177.368 176.117 0.136 0.000 1.075 36 I CA -0.068 61.303 61.300 0.119 0.000 1.333 36 I CB 0.856 38.945 38.000 0.149 0.000 1.415 36 I HN 0.705 nan 8.210 nan 0.000 0.502 37 E N 4.929 125.199 120.200 0.117 0.000 2.190 37 E HA 0.132 4.482 4.350 -0.000 0.000 0.191 37 E C 0.253 176.907 176.600 0.090 0.000 0.978 37 E CA 0.749 57.203 56.400 0.090 0.000 0.839 37 E CB 0.517 30.254 29.700 0.061 0.000 0.787 37 E HN 0.643 nan 8.360 nan 0.000 0.473 38 E N -1.169 119.102 120.200 0.118 0.000 2.437 38 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 38 E C -1.590 175.110 176.600 0.165 0.000 1.044 38 E CA -0.749 55.686 56.400 0.058 0.000 0.826 38 E CB 2.436 32.129 29.700 -0.012 0.000 1.358 38 E HN -0.053 nan 8.360 nan 0.000 0.459 39 Y N -0.665 119.650 120.300 0.024 0.000 2.687 39 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 39 Y C -1.803 174.105 175.900 0.013 0.000 1.189 39 Y CA -1.004 57.113 58.100 0.027 0.000 1.097 39 Y CB 0.665 39.142 38.460 0.029 0.000 1.342 39 Y HN 0.553 nan 8.280 nan 0.000 0.461 40 D N -0.113 120.374 120.400 0.145 0.000 3.009 40 D HA 0.249 4.889 4.640 -0.000 0.000 0.318 40 D C 0.252 176.603 176.300 0.085 0.000 1.273 40 D CA -0.485 53.548 54.000 0.056 0.000 1.001 40 D CB 0.580 41.385 40.800 0.008 0.000 1.411 40 D HN 0.661 nan 8.370 nan 0.000 0.577 41 K N -1.042 119.309 120.400 -0.082 0.000 2.280 41 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 41 K C 0.530 176.851 176.600 -0.466 0.000 1.047 41 K CA 1.312 57.411 56.287 -0.313 0.000 0.942 41 K CB -0.326 31.849 32.500 -0.542 0.000 0.739 41 K HN 0.402 nan 8.250 nan 0.000 0.457 42 Y N 0.588 120.973 120.300 0.141 0.000 2.452 42 Y HA 0.181 4.731 4.550 -0.000 0.000 0.262 42 Y C 0.889 176.889 175.900 0.167 0.000 1.089 42 Y CA -0.580 57.622 58.100 0.169 0.000 1.262 42 Y CB 1.053 39.630 38.460 0.196 0.000 1.236 42 Y HN 0.013 nan 8.280 nan 0.000 0.512 43 V N -2.448 117.610 119.914 0.240 0.000 3.141 43 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 43 V C -1.040 175.147 176.094 0.156 0.000 1.157 43 V CA -1.289 61.092 62.300 0.134 0.000 1.041 43 V CB 2.275 34.106 31.823 0.012 0.000 1.071 43 V HN -0.326 nan 8.190 nan 0.000 0.441 44 V N 1.452 121.443 119.914 0.129 0.000 2.638 44 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 44 V C -0.122 176.048 176.094 0.128 0.000 1.052 44 V CA -0.133 62.276 62.300 0.181 0.000 0.885 44 V CB 1.866 33.819 31.823 0.217 0.000 0.999 44 V HN 1.128 nan 8.190 nan 0.000 0.424 45 S N 4.639 120.419 115.700 0.133 0.000 2.422 45 S HA 0.697 5.167 4.470 -0.000 0.000 0.308 45 S C -0.945 173.729 174.600 0.123 0.000 1.097 45 S CA -0.403 57.858 58.200 0.102 0.000 1.099 45 S CB 0.615 63.857 63.200 0.069 0.000 0.976 45 S HN 0.587 nan 8.310 nan 0.000 0.471 46 L N 5.774 127.082 121.223 0.141 0.000 2.319 46 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 46 L C -0.463 176.515 176.870 0.180 0.000 1.005 46 L CA -0.304 54.621 54.840 0.142 0.000 0.828 46 L CB 1.391 43.520 42.059 0.118 0.000 1.227 46 L HN 0.692 nan 8.230 nan 0.000 0.415 47 N N 2.314 121.087 118.700 0.122 0.000 2.419 47 N HA 0.519 5.259 4.740 -0.000 0.000 0.264 47 N C -0.866 174.714 175.510 0.117 0.000 1.031 47 N CA 0.007 53.123 53.050 0.110 0.000 0.951 47 N CB 0.818 39.343 38.487 0.063 0.000 1.101 47 N HN 0.724 nan 8.380 nan 0.000 0.488 48 S N 0.799 116.598 115.700 0.166 0.000 2.823 48 S HA 0.280 4.750 4.470 -0.000 0.000 0.316 48 S C -0.936 173.718 174.600 0.091 0.000 1.116 48 S CA -0.898 57.382 58.200 0.134 0.000 0.911 48 S CB 0.838 64.158 63.200 0.200 0.000 1.276 48 S HN 0.600 nan 8.310 nan 0.000 0.565 49 Q N 1.143 120.985 119.800 0.070 0.000 2.442 49 Q HA 0.272 4.612 4.340 -0.000 0.000 0.244 49 Q C 0.828 176.853 176.000 0.042 0.000 1.302 49 Q CA 0.667 56.495 55.803 0.042 0.000 0.889 49 Q CB -0.976 27.777 28.738 0.025 0.000 1.578 49 Q HN 1.188 nan 8.270 nan 0.000 0.526 50 G N 2.126 110.942 108.800 0.028 0.000 2.195 50 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 50 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 50 G C -0.070 174.824 174.900 -0.011 0.000 0.984 50 G CA 0.265 45.370 45.100 0.009 0.000 0.633 50 G HN 0.513 nan 8.290 nan 0.000 0.525 51 K N -0.803 119.590 120.400 -0.010 0.000 2.512 51 K HA 0.600 4.920 4.320 -0.000 0.000 0.263 51 K C -1.045 175.446 176.600 -0.182 0.000 0.966 51 K CA -1.015 55.200 56.287 -0.120 0.000 0.851 51 K CB 1.845 34.220 32.500 -0.207 0.000 1.395 51 K HN 0.050 nan 8.250 nan 0.000 0.440 52 Q N 1.800 121.444 119.800 -0.261 0.000 2.271 52 Q HA 0.259 4.599 4.340 -0.000 0.000 0.258 52 Q C -1.416 174.368 176.000 -0.360 0.000 0.936 52 Q CA -0.246 55.448 55.803 -0.181 0.000 0.909 52 Q CB 0.907 29.591 28.738 -0.089 0.000 1.253 52 Q HN 0.481 nan 8.270 nan 0.000 0.440 53 H N 3.781 122.862 119.070 0.019 0.000 2.547 53 H HA 0.373 4.929 4.556 -0.000 0.000 0.342 53 H C -1.207 174.129 175.328 0.014 0.000 1.048 53 H CA -0.836 55.225 56.048 0.022 0.000 1.204 53 H CB 1.675 31.470 29.762 0.056 0.000 1.493 53 H HN 0.453 nan 8.280 nan 0.000 0.511 54 L N 4.969 126.234 121.223 0.070 0.000 2.280 54 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 54 L C -0.908 175.935 176.870 -0.046 0.000 1.023 54 L CA -0.293 54.542 54.840 -0.009 0.000 0.819 54 L CB 0.285 42.296 42.059 -0.080 0.000 1.212 54 L HN 0.481 nan 8.230 nan 0.000 0.420 55 I N 5.065 125.625 120.570 -0.017 0.000 2.404 55 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 55 I C -0.934 175.132 176.117 -0.085 0.000 0.992 55 I CA -0.828 60.485 61.300 0.022 0.000 1.149 55 I CB 1.379 39.479 38.000 0.167 0.000 1.315 55 I HN 0.426 nan 8.210 nan 0.000 0.446 56 Y N 5.236 125.521 120.300 -0.025 0.000 2.359 56 Y HA 0.133 4.683 4.550 -0.000 0.000 0.334 56 Y C 1.411 177.211 175.900 -0.166 0.000 1.058 56 Y CA -0.187 57.778 58.100 -0.224 0.000 1.244 56 Y CB 0.760 38.732 38.460 -0.815 0.000 1.187 56 Y HN 0.477 nan 8.280 nan 0.000 0.510 57 K N 1.464 121.936 120.400 0.120 0.000 2.211 57 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 57 K C 1.714 178.393 176.600 0.132 0.000 1.047 57 K CA 1.557 57.917 56.287 0.122 0.000 0.935 57 K CB -0.190 32.417 32.500 0.179 0.000 0.728 57 K HN 0.849 nan 8.250 nan 0.000 0.452 58 H N -1.419 117.782 119.070 0.219 0.000 2.521 58 H HA 0.081 4.637 4.556 -0.000 0.000 0.286 58 H C 1.328 176.726 175.328 0.117 0.000 1.034 58 H CA 0.824 56.952 56.048 0.134 0.000 1.278 58 H CB 0.101 29.908 29.762 0.076 0.000 1.386 58 H HN 0.137 nan 8.280 nan 0.000 0.567 59 A N 1.361 124.341 122.820 0.267 0.000 2.348 59 A HA 0.301 4.621 4.320 -0.000 0.000 0.224 59 A C 0.834 178.535 177.584 0.195 0.000 1.227 59 A CA -0.461 51.760 52.037 0.306 0.000 0.885 59 A CB 0.118 19.346 19.000 0.379 0.000 0.933 59 A HN 0.235 nan 8.150 nan 0.000 0.506 60 I N 0.949 121.537 120.570 0.031 0.000 2.396 60 I HA 0.139 4.309 4.170 -0.000 0.000 0.292 60 I C 1.473 177.510 176.117 -0.133 0.000 0.999 60 I CA -0.119 61.062 61.300 -0.198 0.000 1.310 60 I CB 2.001 39.785 38.000 -0.361 0.000 1.404 60 I HN 0.333 nan 8.210 nan 0.000 0.496 61 S N 2.678 118.288 115.700 -0.149 0.000 2.452 61 S HA 0.108 4.578 4.470 -0.000 0.000 0.225 61 S C 0.731 175.259 174.600 -0.119 0.000 1.057 61 S CA 0.401 58.555 58.200 -0.077 0.000 0.949 61 S CB 0.226 63.417 63.200 -0.016 0.000 0.836 61 S HN 0.777 nan 8.310 nan 0.000 0.518 62 T N -1.142 113.309 114.554 -0.171 0.000 2.853 62 T HA 0.643 4.993 4.350 -0.000 0.000 0.311 62 T C -2.031 172.540 174.700 -0.215 0.000 1.307 62 T CA -0.844 61.175 62.100 -0.136 0.000 1.019 62 T CB 1.077 69.914 68.868 -0.051 0.000 1.264 62 T HN 0.176 nan 8.240 nan 0.000 0.497 63 Y N 0.619 120.946 120.300 0.045 0.000 2.335 63 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 63 Y C 0.649 176.568 175.900 0.033 0.000 0.977 63 Y CA -0.583 57.525 58.100 0.012 0.000 1.114 63 Y CB 2.343 40.843 38.460 0.066 0.000 1.182 63 Y HN 0.771 nan 8.280 nan 0.000 0.463 64 T N 4.158 118.804 114.554 0.154 0.000 2.841 64 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 64 T C -0.736 173.975 174.700 0.018 0.000 1.000 64 T CA -0.728 61.442 62.100 0.117 0.000 0.977 64 T CB 1.166 70.151 68.868 0.195 0.000 0.979 64 T HN 0.506 nan 8.240 nan 0.000 0.446 65 V N 0.013 119.940 119.914 0.022 0.000 3.078 65 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 65 V C -0.272 175.840 176.094 0.028 0.000 1.138 65 V CA -1.224 61.068 62.300 -0.014 0.000 1.007 65 V CB 1.974 33.789 31.823 -0.015 0.000 1.045 65 V HN 0.704 nan 8.190 nan 0.000 0.432 66 E N 0.000 120.211 120.200 0.019 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.415 56.400 0.025 0.000 0.976 66 E CB 0.000 29.710 29.700 0.017 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440