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_I DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV 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 0.000 175.494 175.510 -0.026 0.000 1.280 6 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 6 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 7 I N 1.624 122.179 120.570 -0.025 0.000 3.265 7 I HA 0.056 4.226 4.170 -0.000 0.000 0.282 7 I C 2.107 178.183 176.117 -0.067 0.000 1.207 7 I CA 0.512 61.786 61.300 -0.043 0.000 1.449 7 I CB -1.004 36.982 38.000 -0.023 0.000 1.121 7 I HN 0.745 nan 8.210 nan 0.000 0.442 8 Q N 1.664 121.437 119.800 -0.045 0.000 1.975 8 Q HA -0.262 4.078 4.340 -0.000 0.000 0.205 8 Q C 1.633 177.547 176.000 -0.143 0.000 0.990 8 Q CA 2.644 58.407 55.803 -0.066 0.000 0.845 8 Q CB 0.070 28.800 28.738 -0.014 0.000 0.913 8 Q HN 0.467 nan 8.270 nan 0.000 0.420 9 D N -0.038 120.308 120.400 -0.091 0.000 2.144 9 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 9 D C 1.726 177.941 176.300 -0.143 0.000 0.984 9 D CA 1.141 55.090 54.000 -0.085 0.000 0.834 9 D CB -0.056 40.760 40.800 0.027 0.000 0.955 9 D HN 0.179 nan 8.370 nan 0.000 0.465 10 K N 0.734 121.053 120.400 -0.136 0.000 1.985 10 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 10 K C 2.117 178.541 176.600 -0.293 0.000 1.047 10 K CA 1.377 57.567 56.287 -0.163 0.000 0.932 10 K CB -0.176 32.247 32.500 -0.129 0.000 0.716 10 K HN 0.113 nan 8.250 nan 0.000 0.439 11 A N 1.614 124.223 122.820 -0.351 0.000 1.883 11 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 11 A C 2.234 179.321 177.584 -0.828 0.000 1.186 11 A CA 1.489 53.149 52.037 -0.629 0.000 0.624 11 A CB -0.745 18.019 19.000 -0.393 0.000 0.822 11 A HN 0.364 nan 8.150 nan 0.000 0.444 12 L N -0.993 119.895 121.223 -0.557 0.000 2.042 12 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 12 L C 2.735 179.271 176.870 -0.556 0.000 1.076 12 L CA 1.865 56.319 54.840 -0.644 0.000 0.749 12 L CB -0.493 40.903 42.059 -1.104 0.000 0.893 12 L HN 0.465 nan 8.230 nan 0.000 0.432 13 E N 0.616 120.581 120.200 -0.390 0.000 2.077 13 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 13 E C 1.746 178.263 176.600 -0.139 0.000 0.989 13 E CA 1.630 57.978 56.400 -0.086 0.000 0.800 13 E CB -0.151 29.547 29.700 -0.002 0.000 0.746 13 E HN 0.358 nan 8.360 nan 0.000 0.452 14 N N -1.109 117.406 118.700 -0.307 0.000 2.013 14 N HA -0.177 4.563 4.740 -0.000 0.000 0.195 14 N C 1.491 176.872 175.510 -0.216 0.000 1.051 14 N CA 2.001 54.863 53.050 -0.315 0.000 0.851 14 N CB -0.347 37.836 38.487 -0.507 0.000 1.044 14 N HN 0.103 nan 8.380 nan 0.000 0.422 15 F N 1.131 121.015 119.950 -0.111 0.000 2.154 15 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 15 F C 2.387 178.155 175.800 -0.055 0.000 1.087 15 F CA 1.161 59.104 58.000 -0.095 0.000 1.274 15 F CB -0.840 38.070 39.000 -0.150 0.000 1.009 15 F HN 0.185 nan 8.300 nan 0.000 0.485 16 K N 0.486 120.954 120.400 0.114 0.000 2.148 16 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 16 K C 2.237 178.881 176.600 0.073 0.000 1.050 16 K CA 0.943 57.297 56.287 0.112 0.000 0.942 16 K CB -0.238 32.368 32.500 0.177 0.000 0.724 16 K HN 0.171 nan 8.250 nan 0.000 0.446 17 A N 2.754 125.596 122.820 0.038 0.000 1.834 17 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 17 A C 1.484 179.084 177.584 0.026 0.000 1.203 17 A CA 1.943 53.992 52.037 0.019 0.000 0.621 17 A CB -0.802 18.190 19.000 -0.012 0.000 0.841 17 A HN 0.684 nan 8.150 nan 0.000 0.446 18 N N -0.014 118.704 118.700 0.029 0.000 2.313 18 N HA 0.023 4.763 4.740 -0.000 0.000 0.207 18 N C -0.696 174.841 175.510 0.046 0.000 1.141 18 N CA 0.495 53.565 53.050 0.033 0.000 0.830 18 N CB -0.096 38.407 38.487 0.028 0.000 1.008 18 N HN 0.625 nan 8.380 nan 0.000 0.481 19 Q N 0.458 120.293 119.800 0.058 0.000 2.437 19 Q HA -0.143 4.197 4.340 -0.000 0.000 0.354 19 Q C -0.614 175.421 176.000 0.058 0.000 1.402 19 Q CA 0.609 56.447 55.803 0.058 0.000 1.020 19 Q CB -1.670 27.092 28.738 0.039 0.000 1.220 19 Q HN 0.436 nan 8.270 nan 0.000 0.368 20 T N 0.088 114.696 114.554 0.090 0.000 2.726 20 T HA 0.198 4.548 4.350 -0.000 0.000 0.294 20 T C 0.439 175.148 174.700 0.015 0.000 1.013 20 T CA -0.541 61.607 62.100 0.080 0.000 0.996 20 T CB 0.771 69.749 68.868 0.184 0.000 1.016 20 T HN 0.296 nan 8.240 nan 0.000 0.529 21 E N 1.201 121.393 120.200 -0.012 0.000 2.042 21 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 21 E C -1.175 175.358 176.600 -0.110 0.000 0.975 21 E CA -0.302 56.071 56.400 -0.046 0.000 0.799 21 E CB -0.175 29.508 29.700 -0.028 0.000 1.131 21 E HN 0.334 nan 8.360 nan 0.000 0.423 22 V N 3.633 123.448 119.914 -0.165 0.000 2.567 22 V HA 0.368 4.488 4.120 -0.000 0.000 0.289 22 V C 0.252 176.237 176.094 -0.182 0.000 1.049 22 V CA -0.508 61.633 62.300 -0.264 0.000 0.969 22 V CB 1.956 33.541 31.823 -0.396 0.000 0.995 22 V HN 0.605 nan 8.190 nan 0.000 0.471 23 T N 4.220 118.664 114.554 -0.183 0.000 2.788 23 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 23 T C -0.325 174.204 174.700 -0.285 0.000 1.009 23 T CA -0.249 61.704 62.100 -0.245 0.000 0.949 23 T CB 1.059 69.780 68.868 -0.245 0.000 0.946 23 T HN 0.364 nan 8.240 nan 0.000 0.453 24 V N 4.899 124.597 119.914 -0.360 0.000 2.432 24 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 24 V C -0.404 175.309 176.094 -0.636 0.000 1.043 24 V CA -0.706 61.325 62.300 -0.449 0.000 0.925 24 V CB 0.318 31.863 31.823 -0.463 0.000 0.985 24 V HN 0.726 nan 8.190 nan 0.000 0.466 25 F N 4.265 123.961 119.950 -0.423 0.000 2.436 25 F HA 0.635 5.162 4.527 0.000 0.000 0.340 25 F C 0.111 175.700 175.800 -0.351 0.000 1.113 25 F CA -0.408 57.431 58.000 -0.268 0.000 1.022 25 F CB 1.200 40.104 39.000 -0.159 0.000 1.128 25 F HN 0.312 nan 8.300 nan 0.000 0.466 26 F N 2.464 122.496 119.950 0.137 0.000 2.380 26 F HA 0.300 4.827 4.527 -0.000 0.000 0.319 26 F C 1.319 177.190 175.800 0.120 0.000 1.113 26 F CA -0.637 57.430 58.000 0.111 0.000 1.056 26 F CB 0.569 39.650 39.000 0.135 0.000 1.289 26 F HN 0.328 nan 8.300 nan 0.000 0.515 27 L N 0.910 122.305 121.223 0.287 0.000 2.187 27 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 27 L C 1.656 178.628 176.870 0.170 0.000 1.100 27 L CA 1.060 56.005 54.840 0.176 0.000 0.765 27 L CB -0.644 41.501 42.059 0.143 0.000 0.904 27 L HN 0.642 nan 8.230 nan 0.000 0.437 28 N N 0.290 119.116 118.700 0.211 0.000 2.413 28 N HA 0.037 4.777 4.740 -0.000 0.000 0.207 28 N C 1.230 176.864 175.510 0.207 0.000 1.206 28 N CA 0.665 53.811 53.050 0.160 0.000 0.832 28 N CB 0.071 38.620 38.487 0.103 0.000 1.037 28 N HN 0.262 nan 8.380 nan 0.000 0.467 29 G N -0.567 108.381 108.800 0.248 0.000 2.257 29 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 29 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 29 G C -0.067 175.046 174.900 0.355 0.000 0.984 29 G CA 0.410 45.671 45.100 0.268 0.000 0.626 29 G HN 0.511 nan 8.290 nan 0.000 0.540 30 F N 2.613 122.690 119.950 0.212 0.000 2.496 30 F HA 0.534 5.061 4.527 -0.000 0.000 0.344 30 F C 0.830 176.772 175.800 0.238 0.000 1.155 30 F CA 0.572 58.669 58.000 0.162 0.000 1.302 30 F CB 0.632 39.643 39.000 0.019 0.000 1.159 30 F HN 0.489 nan 8.300 nan 0.000 0.595 31 Q N 5.539 124.860 119.800 -0.799 0.000 2.397 31 Q HA 0.572 4.912 4.340 -0.000 0.000 0.275 31 Q C -1.658 173.966 176.000 -0.626 0.000 1.090 31 Q CA -1.122 54.272 55.803 -0.681 0.000 0.809 31 Q CB 2.841 30.970 28.738 -1.016 0.000 1.362 31 Q HN 0.815 nan 8.270 nan 0.000 0.431 32 M N 1.887 121.308 119.600 -0.298 0.000 2.327 32 M HA 0.429 4.909 4.480 -0.000 0.000 0.298 32 M C -1.660 174.531 176.300 -0.182 0.000 1.065 32 M CA -0.568 54.653 55.300 -0.131 0.000 0.916 32 M CB 2.587 35.255 32.600 0.113 0.000 1.630 32 M HN 0.739 nan 8.290 nan 0.000 0.442 33 K N 2.720 123.036 120.400 -0.139 0.000 2.185 33 K HA 0.820 5.140 4.320 -0.000 0.000 0.269 33 K C -0.622 175.950 176.600 -0.047 0.000 0.987 33 K CA -0.289 55.927 56.287 -0.118 0.000 0.865 33 K CB 1.491 33.923 32.500 -0.114 0.000 1.090 33 K HN 0.872 nan 8.250 nan 0.000 0.450 34 G N 1.069 109.844 108.800 -0.043 0.000 2.490 34 G HA2 0.319 4.278 3.960 -0.000 0.000 0.308 34 G HA3 0.319 4.278 3.960 -0.000 0.000 0.308 34 G C -1.952 172.941 174.900 -0.012 0.000 1.286 34 G CA -0.517 44.584 45.100 0.000 0.000 0.825 34 G HN 0.499 nan 8.290 nan 0.000 0.479 35 V N 0.746 120.669 119.914 0.015 0.000 2.495 35 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 35 V C -0.168 175.949 176.094 0.039 0.000 1.031 35 V CA -1.006 61.305 62.300 0.017 0.000 0.871 35 V CB 1.118 32.957 31.823 0.026 0.000 0.988 35 V HN 0.625 nan 8.190 nan 0.000 0.432 36 I N 5.837 126.433 120.570 0.043 0.000 2.471 36 I HA 0.134 4.304 4.170 -0.000 0.000 0.294 36 I C 1.186 177.362 176.117 0.099 0.000 1.123 36 I CA 0.085 61.430 61.300 0.075 0.000 1.336 36 I CB 0.836 38.878 38.000 0.069 0.000 1.430 36 I HN 0.781 nan 8.210 nan 0.000 0.533 37 E N 5.497 125.751 120.200 0.090 0.000 2.006 37 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 37 E C 0.257 176.918 176.600 0.101 0.000 0.993 37 E CA 1.376 57.822 56.400 0.076 0.000 0.808 37 E CB 0.319 30.049 29.700 0.050 0.000 0.764 37 E HN 0.792 nan 8.360 nan 0.000 0.449 38 E N -2.759 117.512 120.200 0.119 0.000 2.460 38 E HA 0.495 4.845 4.350 -0.000 0.000 0.277 38 E C -1.115 175.617 176.600 0.221 0.000 1.010 38 E CA -1.058 55.414 56.400 0.120 0.000 0.838 38 E CB 1.620 31.319 29.700 -0.001 0.000 1.448 38 E HN 0.088 nan 8.360 nan 0.000 0.462 39 Y N -1.188 119.108 120.300 -0.007 0.000 2.741 39 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 39 Y C -2.007 173.880 175.900 -0.022 0.000 1.226 39 Y CA -0.801 57.294 58.100 -0.009 0.000 1.072 39 Y CB 0.982 39.440 38.460 -0.003 0.000 1.331 39 Y HN 0.807 nan 8.280 nan 0.000 0.453 40 D N -0.968 119.465 120.400 0.055 0.000 3.057 40 D HA 0.282 4.922 4.640 -0.000 0.000 0.328 40 D C 0.070 176.377 176.300 0.011 0.000 1.317 40 D CA -0.667 53.299 54.000 -0.057 0.000 0.973 40 D CB 0.376 41.123 40.800 -0.088 0.000 1.424 40 D HN 0.344 nan 8.370 nan 0.000 0.569 41 K N -0.828 119.473 120.400 -0.164 0.000 2.147 41 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 41 K C 1.523 177.909 176.600 -0.357 0.000 1.049 41 K CA 1.629 57.709 56.287 -0.345 0.000 0.936 41 K CB -0.428 31.665 32.500 -0.678 0.000 0.722 41 K HN 0.468 nan 8.250 nan 0.000 0.446 42 Y N -0.345 120.018 120.300 0.104 0.000 2.506 42 Y HA 0.070 4.620 4.550 -0.000 0.000 0.287 42 Y C 1.351 177.297 175.900 0.076 0.000 1.147 42 Y CA -0.666 57.510 58.100 0.125 0.000 1.241 42 Y CB -0.308 38.259 38.460 0.178 0.000 1.279 42 Y HN -0.183 nan 8.280 nan 0.000 0.527 43 V N -1.483 118.515 119.914 0.140 0.000 3.267 43 V HA 0.853 4.973 4.120 -0.000 0.000 0.317 43 V C -0.489 175.646 176.094 0.068 0.000 1.131 43 V CA -1.237 61.053 62.300 -0.016 0.000 1.031 43 V CB 1.859 33.551 31.823 -0.218 0.000 1.159 43 V HN -0.215 nan 8.190 nan 0.000 0.454 44 V N 0.919 120.864 119.914 0.051 0.000 2.711 44 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 44 V C -0.296 175.850 176.094 0.087 0.000 1.097 44 V CA -0.069 62.306 62.300 0.124 0.000 0.906 44 V CB 1.762 33.682 31.823 0.163 0.000 1.015 44 V HN 1.140 nan 8.190 nan 0.000 0.427 45 S N 4.914 120.670 115.700 0.094 0.000 2.422 45 S HA 0.695 5.165 4.470 -0.000 0.000 0.298 45 S C -0.899 173.758 174.600 0.095 0.000 1.118 45 S CA -0.336 57.909 58.200 0.074 0.000 1.083 45 S CB 0.446 63.673 63.200 0.045 0.000 0.971 45 S HN 0.599 nan 8.310 nan 0.000 0.478 46 L N 5.773 127.068 121.223 0.121 0.000 2.325 46 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 46 L C -0.775 176.184 176.870 0.148 0.000 1.004 46 L CA -0.313 54.607 54.840 0.134 0.000 0.823 46 L CB 1.512 43.664 42.059 0.155 0.000 1.236 46 L HN 0.592 nan 8.230 nan 0.000 0.415 47 N N 2.369 121.124 118.700 0.091 0.000 2.434 47 N HA 0.613 5.353 4.740 -0.000 0.000 0.272 47 N C -1.226 174.346 175.510 0.103 0.000 1.040 47 N CA 0.032 53.120 53.050 0.062 0.000 0.956 47 N CB 1.302 39.805 38.487 0.026 0.000 1.108 47 N HN 0.526 nan 8.380 nan 0.000 0.481 48 S N 1.802 117.592 115.700 0.151 0.000 2.566 48 S HA 0.230 4.700 4.470 -0.000 0.000 0.273 48 S C -0.975 173.725 174.600 0.167 0.000 1.157 48 S CA -0.513 57.782 58.200 0.158 0.000 0.938 48 S CB 0.522 63.837 63.200 0.191 0.000 1.087 48 S HN 0.665 nan 8.310 nan 0.000 0.474 49 Q N 2.387 122.245 119.800 0.096 0.000 2.475 49 Q HA -0.252 4.088 4.340 -0.000 0.000 0.280 49 Q C 1.041 177.077 176.000 0.061 0.000 1.234 49 Q CA 1.195 57.046 55.803 0.080 0.000 0.873 49 Q CB -1.830 26.971 28.738 0.106 0.000 1.256 49 Q HN 1.813 nan 8.270 nan 0.000 0.475 50 G N -1.062 107.760 108.800 0.037 0.000 2.396 50 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.242 50 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.242 50 G C 0.215 175.102 174.900 -0.022 0.000 1.069 50 G CA 0.897 46.003 45.100 0.010 0.000 0.633 50 G HN 0.322 nan 8.290 nan 0.000 0.517 51 K N 1.075 121.453 120.400 -0.037 0.000 2.102 51 K HA 0.690 5.010 4.320 -0.000 0.000 0.244 51 K C 0.481 176.881 176.600 -0.334 0.000 1.021 51 K CA -0.018 56.164 56.287 -0.175 0.000 0.913 51 K CB 0.508 32.884 32.500 -0.207 0.000 1.062 51 K HN 0.463 nan 8.250 nan 0.000 0.485 52 Q N 1.249 120.792 119.800 -0.428 0.000 2.340 52 Q HA 0.323 4.663 4.340 -0.000 0.000 0.268 52 Q C -0.968 174.737 176.000 -0.492 0.000 1.031 52 Q CA -0.720 54.875 55.803 -0.347 0.000 0.804 52 Q CB 1.925 30.577 28.738 -0.142 0.000 1.286 52 Q HN 0.546 nan 8.270 nan 0.000 0.448 53 H N 2.088 121.185 119.070 0.045 0.000 2.547 53 H HA 0.304 4.860 4.556 -0.000 0.000 0.342 53 H C -0.966 174.389 175.328 0.045 0.000 1.048 53 H CA -0.790 55.291 56.048 0.056 0.000 1.204 53 H CB 1.976 31.796 29.762 0.096 0.000 1.493 53 H HN 0.380 nan 8.280 nan 0.000 0.511 54 L N 5.064 126.354 121.223 0.111 0.000 2.259 54 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 54 L C -0.738 176.141 176.870 0.014 0.000 1.051 54 L CA -0.195 54.660 54.840 0.024 0.000 0.824 54 L CB -0.170 41.865 42.059 -0.040 0.000 1.206 54 L HN 0.447 nan 8.230 nan 0.000 0.429 55 I N 4.904 125.493 120.570 0.031 0.000 2.377 55 I HA 0.267 4.436 4.170 -0.000 0.000 0.293 55 I C -0.736 175.349 176.117 -0.054 0.000 0.987 55 I CA -0.786 60.555 61.300 0.069 0.000 1.185 55 I CB 1.023 39.121 38.000 0.164 0.000 1.341 55 I HN 0.403 nan 8.210 nan 0.000 0.455 56 Y N 5.046 125.327 120.300 -0.033 0.000 2.359 56 Y HA 0.126 4.676 4.550 0.000 0.000 0.330 56 Y C 1.449 177.236 175.900 -0.189 0.000 1.143 56 Y CA -0.029 57.932 58.100 -0.232 0.000 1.318 56 Y CB 0.854 38.850 38.460 -0.774 0.000 1.234 56 Y HN 0.487 nan 8.280 nan 0.000 0.522 57 K N 1.315 121.763 120.400 0.080 0.000 2.209 57 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 57 K C 1.716 178.399 176.600 0.139 0.000 1.048 57 K CA 1.546 57.903 56.287 0.117 0.000 0.940 57 K CB -0.204 32.406 32.500 0.183 0.000 0.729 57 K HN 0.850 nan 8.250 nan 0.000 0.451 58 H N -1.188 118.010 119.070 0.213 0.000 2.491 58 H HA 0.089 4.645 4.556 0.000 0.000 0.290 58 H C 1.523 176.923 175.328 0.121 0.000 1.050 58 H CA 0.804 56.932 56.048 0.133 0.000 1.309 58 H CB 0.073 29.883 29.762 0.081 0.000 1.392 58 H HN 0.135 nan 8.280 nan 0.000 0.554 59 A N 1.299 124.329 122.820 0.350 0.000 2.267 59 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 59 A C 0.983 178.706 177.584 0.232 0.000 1.192 59 A CA -0.358 51.894 52.037 0.359 0.000 0.851 59 A CB 0.031 19.282 19.000 0.418 0.000 0.881 59 A HN 0.239 nan 8.150 nan 0.000 0.494 60 I N -1.254 119.350 120.570 0.056 0.000 2.566 60 I HA 0.280 4.450 4.170 -0.000 0.000 0.303 60 I C 1.411 177.459 176.117 -0.116 0.000 0.983 60 I CA -0.248 60.949 61.300 -0.172 0.000 1.235 60 I CB 1.951 39.744 38.000 -0.344 0.000 1.386 60 I HN 0.145 nan 8.210 nan 0.000 0.494 61 S N 1.700 117.301 115.700 -0.165 0.000 2.811 61 S HA 0.272 4.742 4.470 -0.000 0.000 0.237 61 S C 0.406 174.927 174.600 -0.132 0.000 1.038 61 S CA 0.415 58.567 58.200 -0.081 0.000 0.881 61 S CB 0.484 63.683 63.200 -0.001 0.000 0.815 61 S HN 0.757 nan 8.310 nan 0.000 0.582 62 T N 0.747 115.202 114.554 -0.165 0.000 2.894 62 T HA 0.586 4.935 4.350 -0.000 0.000 0.309 62 T C -2.028 172.573 174.700 -0.164 0.000 1.208 62 T CA -0.389 61.641 62.100 -0.117 0.000 1.016 62 T CB 1.337 70.165 68.868 -0.065 0.000 1.192 62 T HN 0.192 nan 8.240 nan 0.000 0.491 63 Y N 0.575 120.897 120.300 0.036 0.000 2.409 63 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 63 Y C 0.721 176.614 175.900 -0.012 0.000 1.033 63 Y CA -0.563 57.511 58.100 -0.045 0.000 1.094 63 Y CB 2.280 40.683 38.460 -0.096 0.000 1.210 63 Y HN 0.561 nan 8.280 nan 0.000 0.456 64 T N 2.787 117.400 114.554 0.098 0.000 2.903 64 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 64 T C -0.668 174.007 174.700 -0.043 0.000 1.093 64 T CA -0.757 61.388 62.100 0.074 0.000 1.002 64 T CB 1.458 70.434 68.868 0.180 0.000 1.127 64 T HN 0.502 nan 8.240 nan 0.000 0.488 65 V N 0.000 119.915 119.914 0.002 0.000 2.409 65 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 65 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 65 V CB 0.000 31.874 31.823 0.084 0.000 1.184 65 V HN 0.000 nan 8.190 nan 0.000 0.556