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_B 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 0.000 175.487 175.510 -0.038 0.000 1.280 6 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 6 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 7 I N 1.606 122.151 120.570 -0.042 0.000 2.617 7 I HA -0.126 4.044 4.170 0.000 0.000 0.256 7 I C 2.330 178.393 176.117 -0.089 0.000 1.167 7 I CA 0.847 62.110 61.300 -0.061 0.000 1.469 7 I CB -0.583 37.389 38.000 -0.046 0.000 1.098 7 I HN 0.664 nan 8.210 nan 0.000 0.436 8 Q N 1.263 121.019 119.800 -0.073 0.000 2.030 8 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 8 Q C 1.657 177.549 176.000 -0.179 0.000 0.986 8 Q CA 2.150 57.892 55.803 -0.102 0.000 0.843 8 Q CB 0.142 28.846 28.738 -0.056 0.000 0.904 8 Q HN 0.384 nan 8.270 nan 0.000 0.420 9 D N 0.237 120.562 120.400 -0.126 0.000 2.144 9 D HA -0.123 4.517 4.640 0.000 0.000 0.199 9 D C 1.738 177.964 176.300 -0.123 0.000 0.984 9 D CA 1.156 55.091 54.000 -0.108 0.000 0.834 9 D CB -0.071 40.734 40.800 0.008 0.000 0.955 9 D HN 0.256 nan 8.370 nan 0.000 0.465 10 K N 0.458 120.787 120.400 -0.120 0.000 2.097 10 K HA -0.023 4.297 4.320 0.000 0.000 0.206 10 K C 2.038 178.494 176.600 -0.240 0.000 1.049 10 K CA 1.117 57.325 56.287 -0.133 0.000 0.933 10 K CB -0.021 32.413 32.500 -0.109 0.000 0.717 10 K HN 0.046 nan 8.250 nan 0.000 0.442 11 A N 0.958 123.583 122.820 -0.325 0.000 1.968 11 A HA -0.040 4.280 4.320 0.000 0.000 0.217 11 A C 2.017 179.123 177.584 -0.796 0.000 1.169 11 A CA 0.931 52.618 52.037 -0.583 0.000 0.638 11 A CB -0.334 18.375 19.000 -0.485 0.000 0.812 11 A HN 0.129 nan 8.150 nan 0.000 0.446 12 L N -0.934 119.971 121.223 -0.530 0.000 2.131 12 L HA -0.075 4.265 4.340 0.000 0.000 0.206 12 L C 2.575 179.327 176.870 -0.198 0.000 1.087 12 L CA 0.837 55.373 54.840 -0.507 0.000 0.767 12 L CB -0.390 41.014 42.059 -1.091 0.000 0.917 12 L HN 0.299 nan 8.230 nan 0.000 0.441 13 E N 0.241 120.403 120.200 -0.063 0.000 2.110 13 E HA -0.222 4.128 4.350 0.000 0.000 0.193 13 E C 1.872 178.470 176.600 -0.004 0.000 0.988 13 E CA 0.827 57.291 56.400 0.106 0.000 0.804 13 E CB -0.328 29.417 29.700 0.076 0.000 0.745 13 E HN 0.407 nan 8.360 nan 0.000 0.458 14 N N 0.324 118.932 118.700 -0.153 0.000 2.120 14 N HA -0.159 4.581 4.740 0.000 0.000 0.188 14 N C 1.708 177.174 175.510 -0.074 0.000 1.024 14 N CA 0.970 53.913 53.050 -0.179 0.000 0.852 14 N CB -0.182 38.098 38.487 -0.346 0.000 1.003 14 N HN 0.030 nan 8.380 nan 0.000 0.424 15 F N 1.544 121.454 119.950 -0.067 0.000 2.259 15 F HA 0.058 4.585 4.527 0.000 0.000 0.298 15 F C 2.579 178.367 175.800 -0.019 0.000 1.088 15 F CA 0.670 58.631 58.000 -0.065 0.000 1.358 15 F CB -0.641 38.279 39.000 -0.135 0.000 1.040 15 F HN 0.110 nan 8.300 nan 0.000 0.505 16 K N 0.298 120.817 120.400 0.198 0.000 2.062 16 K HA -0.041 4.279 4.320 0.000 0.000 0.205 16 K C 2.193 178.854 176.600 0.101 0.000 1.051 16 K CA 1.098 57.483 56.287 0.162 0.000 0.941 16 K CB -0.150 32.487 32.500 0.228 0.000 0.719 16 K HN 0.142 nan 8.250 nan 0.000 0.440 17 A N 1.611 124.477 122.820 0.077 0.000 1.832 17 A HA -0.102 4.218 4.320 0.000 0.000 0.214 17 A C 1.818 179.429 177.584 0.046 0.000 1.204 17 A CA 1.308 53.372 52.037 0.046 0.000 0.606 17 A CB -0.835 18.179 19.000 0.024 0.000 0.849 17 A HN 0.351 nan 8.150 nan 0.000 0.445 18 N N -0.083 118.647 118.700 0.051 0.000 2.651 18 N HA -0.160 4.580 4.740 0.000 0.000 0.193 18 N C 0.337 175.884 175.510 0.063 0.000 1.149 18 N CA 1.110 54.193 53.050 0.054 0.000 0.933 18 N CB -0.354 38.173 38.487 0.066 0.000 0.974 18 N HN 0.608 nan 8.380 nan 0.000 0.448 19 Q N 0.475 120.317 119.800 0.070 0.000 2.416 19 Q HA -0.207 4.133 4.340 0.000 0.000 0.319 19 Q C -0.715 175.316 176.000 0.052 0.000 1.318 19 Q CA 0.512 56.350 55.803 0.058 0.000 0.915 19 Q CB -1.388 27.373 28.738 0.039 0.000 1.184 19 Q HN 0.221 nan 8.270 nan 0.000 0.444 20 T N -0.236 114.363 114.554 0.075 0.000 2.845 20 T HA 0.205 4.555 4.350 0.000 0.000 0.288 20 T C -0.114 174.568 174.700 -0.031 0.000 0.980 20 T CA -0.576 61.551 62.100 0.046 0.000 1.071 20 T CB 1.087 70.024 68.868 0.114 0.000 0.941 20 T HN 0.293 nan 8.240 nan 0.000 0.487 21 E N 3.575 123.747 120.200 -0.046 0.000 2.104 21 E HA 0.249 4.599 4.350 0.000 0.000 0.278 21 E C 0.382 176.895 176.600 -0.146 0.000 1.127 21 E CA -0.199 56.153 56.400 -0.081 0.000 0.897 21 E CB 0.793 30.461 29.700 -0.052 0.000 1.043 21 E HN 0.604 nan 8.360 nan 0.000 0.410 22 V N 1.143 120.928 119.914 -0.216 0.000 3.096 22 V HA 0.586 4.706 4.120 0.000 0.000 0.319 22 V C 0.113 176.093 176.094 -0.190 0.000 1.082 22 V CA -0.646 61.487 62.300 -0.279 0.000 1.022 22 V CB 1.991 33.516 31.823 -0.495 0.000 1.103 22 V HN 0.400 nan 8.190 nan 0.000 0.455 23 T N 2.124 116.575 114.554 -0.172 0.000 2.786 23 T HA 0.592 4.942 4.350 0.000 0.000 0.283 23 T C -0.415 174.111 174.700 -0.290 0.000 0.992 23 T CA -0.312 61.633 62.100 -0.259 0.000 0.954 23 T CB 1.232 69.934 68.868 -0.276 0.000 0.934 23 T HN 0.701 nan 8.240 nan 0.000 0.440 24 V N 4.408 124.096 119.914 -0.376 0.000 2.383 24 V HA 0.444 4.564 4.120 0.000 0.000 0.275 24 V C -0.587 175.170 176.094 -0.562 0.000 1.036 24 V CA -0.697 61.361 62.300 -0.404 0.000 0.889 24 V CB 0.224 31.822 31.823 -0.375 0.000 0.985 24 V HN 0.760 nan 8.190 nan 0.000 0.459 25 F N 4.551 124.302 119.950 -0.332 0.000 2.415 25 F HA 0.603 5.130 4.527 0.001 0.000 0.348 25 F C 0.098 175.749 175.800 -0.248 0.000 1.119 25 F CA -0.378 57.505 58.000 -0.195 0.000 1.069 25 F CB 1.112 40.030 39.000 -0.137 0.000 1.124 25 F HN 0.304 nan 8.300 nan 0.000 0.472 26 F N 2.626 122.640 119.950 0.108 0.000 2.380 26 F HA 0.302 4.829 4.527 -0.000 0.000 0.321 26 F C 1.325 177.202 175.800 0.128 0.000 1.103 26 F CA -0.488 57.585 58.000 0.121 0.000 1.067 26 F CB 0.765 39.879 39.000 0.190 0.000 1.265 26 F HN 0.359 nan 8.300 nan 0.000 0.517 27 L N 1.203 122.609 121.223 0.305 0.000 2.131 27 L HA -0.236 4.104 4.340 0.000 0.000 0.210 27 L C 1.971 178.949 176.870 0.180 0.000 1.092 27 L CA 1.087 56.040 54.840 0.189 0.000 0.759 27 L CB -0.464 41.688 42.059 0.154 0.000 0.903 27 L HN 0.661 nan 8.230 nan 0.000 0.435 28 N N 0.082 118.912 118.700 0.216 0.000 2.521 28 N HA -0.025 4.715 4.740 0.000 0.000 0.188 28 N C 1.242 176.858 175.510 0.176 0.000 1.146 28 N CA 0.988 54.131 53.050 0.155 0.000 0.893 28 N CB 0.323 38.874 38.487 0.107 0.000 0.975 28 N HN 0.306 nan 8.380 nan 0.000 0.451 29 G N -0.637 108.304 108.800 0.235 0.000 2.213 29 G HA2 -0.277 3.684 3.960 0.000 0.000 0.236 29 G HA3 -0.277 3.684 3.960 0.000 0.000 0.236 29 G C -0.214 174.859 174.900 0.290 0.000 0.991 29 G CA 0.042 45.283 45.100 0.234 0.000 0.629 29 G HN 0.421 nan 8.290 nan 0.000 0.517 30 F N 3.405 123.440 119.950 0.141 0.000 2.506 30 F HA 0.566 5.093 4.527 -0.001 0.000 0.351 30 F C 0.680 176.577 175.800 0.162 0.000 1.136 30 F CA 0.144 58.192 58.000 0.081 0.000 1.298 30 F CB 0.703 39.654 39.000 -0.081 0.000 1.145 30 F HN 0.486 nan 8.300 nan 0.000 0.593 31 Q N 6.305 125.552 119.800 -0.922 0.000 2.389 31 Q HA 0.543 4.883 4.340 0.000 0.000 0.277 31 Q C -1.660 173.675 176.000 -1.107 0.000 1.082 31 Q CA -1.117 54.162 55.803 -0.873 0.000 0.810 31 Q CB 2.931 31.158 28.738 -0.852 0.000 1.374 31 Q HN 0.824 nan 8.270 nan 0.000 0.422 32 M N 1.683 120.884 119.600 -0.665 0.000 2.327 32 M HA 0.429 4.909 4.480 0.000 0.000 0.298 32 M C -1.746 174.354 176.300 -0.332 0.000 1.065 32 M CA -0.524 54.508 55.300 -0.446 0.000 0.916 32 M CB 2.560 35.036 32.600 -0.206 0.000 1.630 32 M HN 0.697 nan 8.290 nan 0.000 0.442 33 K N 2.950 123.199 120.400 -0.252 0.000 2.425 33 K HA 0.722 5.042 4.320 0.000 0.000 0.259 33 K C -0.774 175.758 176.600 -0.113 0.000 0.978 33 K CA -0.271 55.904 56.287 -0.188 0.000 0.883 33 K CB 1.512 33.910 32.500 -0.169 0.000 1.110 33 K HN 0.909 nan 8.250 nan 0.000 0.436 34 G N 1.418 110.163 108.800 -0.090 0.000 2.846 34 G HA2 0.474 4.434 3.960 0.000 0.000 0.299 34 G HA3 0.474 4.434 3.960 0.000 0.000 0.299 34 G C -1.556 173.322 174.900 -0.036 0.000 1.242 34 G CA -0.440 44.638 45.100 -0.037 0.000 0.800 34 G HN 0.333 nan 8.290 nan 0.000 0.538 35 V N 0.662 120.576 119.914 -0.001 0.000 2.680 35 V HA 0.412 4.532 4.120 0.000 0.000 0.309 35 V C -0.127 175.985 176.094 0.029 0.000 1.052 35 V CA -0.551 61.750 62.300 0.001 0.000 0.908 35 V CB 1.869 33.703 31.823 0.017 0.000 1.001 35 V HN 0.580 nan 8.190 nan 0.000 0.431 36 I N 4.372 124.962 120.570 0.033 0.000 2.278 36 I HA 0.101 4.271 4.170 0.000 0.000 0.300 36 I C 1.497 177.681 176.117 0.112 0.000 1.174 36 I CA -0.072 61.276 61.300 0.079 0.000 1.347 36 I CB 0.168 38.216 38.000 0.079 0.000 1.473 36 I HN 0.748 nan 8.210 nan 0.000 0.595 37 E N 5.701 125.958 120.200 0.094 0.000 2.002 37 E HA -0.179 4.171 4.350 0.000 0.000 0.213 37 E C 0.536 177.189 176.600 0.088 0.000 1.024 37 E CA 1.489 57.934 56.400 0.075 0.000 0.876 37 E CB 0.024 29.757 29.700 0.055 0.000 0.799 37 E HN 0.759 nan 8.360 nan 0.000 0.497 38 E N -1.232 119.018 120.200 0.083 0.000 2.450 38 E HA 0.563 4.913 4.350 0.000 0.000 0.272 38 E C -0.855 175.812 176.600 0.111 0.000 0.967 38 E CA -0.886 55.526 56.400 0.020 0.000 0.818 38 E CB 1.793 31.447 29.700 -0.076 0.000 1.401 38 E HN 0.198 nan 8.360 nan 0.000 0.450 39 Y N -1.392 118.910 120.300 0.005 0.000 2.750 39 Y HA 0.627 5.177 4.550 -0.000 0.000 0.335 39 Y C -1.693 174.207 175.900 0.000 0.000 1.252 39 Y CA -0.849 57.254 58.100 0.005 0.000 1.064 39 Y CB 1.064 39.528 38.460 0.006 0.000 1.321 39 Y HN 0.755 nan 8.280 nan 0.000 0.451 40 D N -0.597 119.932 120.400 0.215 0.000 3.158 40 D HA 0.285 4.925 4.640 0.000 0.000 0.314 40 D C -0.016 176.361 176.300 0.130 0.000 1.308 40 D CA -0.586 53.484 54.000 0.117 0.000 1.001 40 D CB 0.950 41.783 40.800 0.054 0.000 1.389 40 D HN 0.559 nan 8.370 nan 0.000 0.595 41 K N -1.119 119.277 120.400 -0.006 0.000 2.001 41 K HA -0.061 4.259 4.320 0.000 0.000 0.208 41 K C 1.919 178.373 176.600 -0.243 0.000 1.048 41 K CA 1.535 57.699 56.287 -0.206 0.000 0.932 41 K CB -0.298 31.906 32.500 -0.495 0.000 0.715 41 K HN 0.316 nan 8.250 nan 0.000 0.437 42 Y N -0.352 120.014 120.300 0.109 0.000 2.448 42 Y HA 0.010 4.560 4.550 -0.000 0.000 0.289 42 Y C 1.007 176.962 175.900 0.092 0.000 1.114 42 Y CA -0.193 57.987 58.100 0.134 0.000 1.235 42 Y CB 0.251 38.821 38.460 0.183 0.000 1.045 42 Y HN -0.121 nan 8.280 nan 0.000 0.554 43 V N -3.482 116.524 119.914 0.153 0.000 3.156 43 V HA 0.854 4.974 4.120 0.000 0.000 0.311 43 V C -0.956 175.183 176.094 0.075 0.000 1.208 43 V CA -1.355 60.950 62.300 0.009 0.000 1.063 43 V CB 2.120 33.835 31.823 -0.180 0.000 1.098 43 V HN -0.366 nan 8.190 nan 0.000 0.452 44 V N 0.782 120.726 119.914 0.050 0.000 2.711 44 V HA 0.563 4.683 4.120 0.000 0.000 0.304 44 V C -0.321 175.831 176.094 0.097 0.000 1.097 44 V CA -0.013 62.362 62.300 0.125 0.000 0.906 44 V CB 1.923 33.837 31.823 0.151 0.000 1.015 44 V HN 1.162 nan 8.190 nan 0.000 0.427 45 S N 5.093 120.859 115.700 0.110 0.000 2.452 45 S HA 0.734 5.204 4.470 0.000 0.000 0.284 45 S C -0.866 173.801 174.600 0.111 0.000 1.171 45 S CA -0.311 57.942 58.200 0.088 0.000 1.064 45 S CB 0.575 63.809 63.200 0.058 0.000 0.967 45 S HN 0.604 nan 8.310 nan 0.000 0.484 46 L N 5.195 126.499 121.223 0.134 0.000 2.365 46 L HA 0.623 4.963 4.340 0.000 0.000 0.273 46 L C -0.543 176.431 176.870 0.174 0.000 1.000 46 L CA -0.424 54.500 54.840 0.140 0.000 0.819 46 L CB 1.882 44.023 42.059 0.136 0.000 1.284 46 L HN 0.702 nan 8.230 nan 0.000 0.418 47 N N 2.432 121.204 118.700 0.120 0.000 2.801 47 N HA 0.315 5.055 4.740 0.000 0.000 0.235 47 N C -1.465 174.114 175.510 0.116 0.000 1.069 47 N CA -0.016 53.102 53.050 0.113 0.000 0.946 47 N CB 0.729 39.253 38.487 0.062 0.000 1.212 47 N HN 0.509 nan 8.380 nan 0.000 0.509 48 S N 2.516 118.335 115.700 0.198 0.000 2.478 48 S HA 0.252 4.722 4.470 0.000 0.000 0.312 48 S C -0.604 174.100 174.600 0.173 0.000 1.094 48 S CA -0.437 57.833 58.200 0.117 0.000 1.081 48 S CB 0.561 63.767 63.200 0.010 0.000 1.007 48 S HN 0.662 nan 8.310 nan 0.000 0.475 49 Q N 3.315 123.170 119.800 0.091 0.000 2.457 49 Q HA -0.227 4.113 4.340 0.000 0.000 0.333 49 Q C 0.821 176.878 176.000 0.094 0.000 1.448 49 Q CA 0.950 56.805 55.803 0.086 0.000 0.891 49 Q CB -1.718 27.079 28.738 0.099 0.000 1.142 49 Q HN 1.669 nan 8.270 nan 0.000 0.375 50 G N 1.404 110.242 108.800 0.062 0.000 3.581 50 G HA2 -0.439 3.521 3.960 0.000 0.000 0.336 50 G HA3 -0.439 3.521 3.960 0.000 0.000 0.336 50 G C -0.104 174.810 174.900 0.024 0.000 1.259 50 G CA 0.690 45.813 45.100 0.038 0.000 1.001 50 G HN 0.544 nan 8.290 nan 0.000 0.662 51 K N 2.027 122.426 120.400 -0.001 0.000 2.611 51 K HA 0.043 4.363 4.320 0.000 0.000 0.280 51 K C 0.647 177.117 176.600 -0.216 0.000 0.964 51 K CA 0.778 57.003 56.287 -0.104 0.000 1.029 51 K CB 0.107 32.527 32.500 -0.133 0.000 0.862 51 K HN 0.634 nan 8.250 nan 0.000 0.501 52 Q N 1.806 121.448 119.800 -0.264 0.000 2.222 52 Q HA 0.233 4.573 4.340 0.000 0.000 0.252 52 Q C -0.778 174.942 176.000 -0.467 0.000 0.926 52 Q CA -0.477 55.191 55.803 -0.225 0.000 0.899 52 Q CB 1.192 29.881 28.738 -0.082 0.000 1.250 52 Q HN 0.482 nan 8.270 nan 0.000 0.441 53 H N 0.571 119.669 119.070 0.045 0.000 2.609 53 H HA 0.341 4.898 4.556 0.000 0.000 0.344 53 H C -1.253 174.103 175.328 0.047 0.000 1.040 53 H CA -0.681 55.402 56.048 0.059 0.000 1.216 53 H CB 1.188 31.011 29.762 0.101 0.000 1.529 53 H HN 0.287 nan 8.280 nan 0.000 0.519 54 L N 4.528 125.813 121.223 0.104 0.000 2.270 54 L HA 0.395 4.735 4.340 0.000 0.000 0.286 54 L C -1.027 175.841 176.870 -0.003 0.000 1.059 54 L CA -0.039 54.811 54.840 0.017 0.000 0.839 54 L CB -0.333 41.694 42.059 -0.053 0.000 1.221 54 L HN 0.579 nan 8.230 nan 0.000 0.431 55 I N 4.349 124.942 120.570 0.038 0.000 2.385 55 I HA 0.203 4.373 4.170 0.000 0.000 0.294 55 I C -0.603 175.474 176.117 -0.066 0.000 0.988 55 I CA -0.767 60.582 61.300 0.081 0.000 1.265 55 I CB 0.803 38.905 38.000 0.171 0.000 1.388 55 I HN 0.378 nan 8.210 nan 0.000 0.480 56 Y N 4.977 125.284 120.300 0.011 0.000 2.319 56 Y HA 0.140 4.690 4.550 0.000 0.000 0.328 56 Y C 1.366 177.156 175.900 -0.183 0.000 1.133 56 Y CA -0.140 57.836 58.100 -0.207 0.000 1.265 56 Y CB 0.925 38.982 38.460 -0.670 0.000 1.218 56 Y HN 0.463 nan 8.280 nan 0.000 0.508 57 K N 1.243 121.671 120.400 0.046 0.000 2.283 57 K HA -0.163 4.157 4.320 0.000 0.000 0.202 57 K C 1.638 178.295 176.600 0.095 0.000 1.048 57 K CA 1.293 57.614 56.287 0.058 0.000 0.948 57 K CB -0.141 32.421 32.500 0.103 0.000 0.742 57 K HN 0.839 nan 8.250 nan 0.000 0.458 58 H N -1.337 117.847 119.070 0.189 0.000 2.495 58 H HA 0.125 4.681 4.556 0.000 0.000 0.287 58 H C 1.655 177.054 175.328 0.119 0.000 1.033 58 H CA 0.735 56.860 56.048 0.128 0.000 1.307 58 H CB 0.103 29.928 29.762 0.105 0.000 1.401 58 H HN 0.128 nan 8.280 nan 0.000 0.555 59 A N 1.724 124.791 122.820 0.411 0.000 2.147 59 A HA 0.226 4.546 4.320 0.000 0.000 0.211 59 A C 1.211 178.910 177.584 0.192 0.000 1.160 59 A CA -0.304 51.982 52.037 0.414 0.000 0.781 59 A CB -0.048 19.299 19.000 0.578 0.000 0.842 59 A HN 0.248 nan 8.150 nan 0.000 0.475 60 I N -0.323 120.224 120.570 -0.038 0.000 2.519 60 I HA 0.150 4.320 4.170 0.000 0.000 0.287 60 I C 1.494 177.507 176.117 -0.172 0.000 1.047 60 I CA -0.143 60.975 61.300 -0.302 0.000 1.381 60 I CB 1.726 39.457 38.000 -0.449 0.000 1.417 60 I HN 0.219 nan 8.210 nan 0.000 0.540 61 S N 3.026 118.613 115.700 -0.188 0.000 2.527 61 S HA 0.214 4.684 4.470 0.000 0.000 0.225 61 S C 0.575 175.083 174.600 -0.153 0.000 1.046 61 S CA 0.532 58.674 58.200 -0.097 0.000 0.929 61 S CB 0.434 63.624 63.200 -0.016 0.000 0.851 61 S HN 0.771 nan 8.310 nan 0.000 0.565 62 T N 0.580 115.022 114.554 -0.187 0.000 2.894 62 T HA 0.540 4.890 4.350 0.000 0.000 0.309 62 T C -2.085 172.490 174.700 -0.208 0.000 1.208 62 T CA -0.421 61.583 62.100 -0.161 0.000 1.016 62 T CB 1.251 70.077 68.868 -0.070 0.000 1.192 62 T HN 0.193 nan 8.240 nan 0.000 0.491 63 Y N 0.947 121.276 120.300 0.047 0.000 2.335 63 Y HA 0.562 5.112 4.550 -0.000 0.000 0.338 63 Y C 0.613 176.528 175.900 0.026 0.000 0.977 63 Y CA -0.700 57.393 58.100 -0.013 0.000 1.114 63 Y CB 1.706 40.140 38.460 -0.044 0.000 1.182 63 Y HN 0.491 nan 8.280 nan 0.000 0.463 64 T N 4.301 118.957 114.554 0.169 0.000 2.809 64 T HA 0.574 4.924 4.350 0.000 0.000 0.284 64 T C -0.318 174.399 174.700 0.030 0.000 0.992 64 T CA -0.735 61.451 62.100 0.144 0.000 0.957 64 T CB 0.591 69.636 68.868 0.295 0.000 0.942 64 T HN 0.498 nan 8.240 nan 0.000 0.439 65 V N 0.836 120.763 119.914 0.022 0.000 3.177 65 V HA 0.918 5.038 4.120 0.000 0.000 0.319 65 V C -0.346 175.768 176.094 0.032 0.000 1.125 65 V CA -1.006 61.288 62.300 -0.011 0.000 1.029 65 V CB 1.967 33.805 31.823 0.025 0.000 1.119 65 V HN 0.620 nan 8.190 nan 0.000 0.452 66 E N 0.000 120.216 120.200 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 56.417 56.400 0.029 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