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 2xmm_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGY EVE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 I N 1.264 121.828 120.570 -0.009 0.000 2.441 3 I HA 0.555 4.731 4.170 0.010 0.000 0.295 3 I C -0.031 176.078 176.117 -0.013 0.000 0.994 3 I CA -0.487 60.807 61.300 -0.010 0.000 1.144 3 I CB 1.707 39.701 38.000 -0.009 0.000 1.314 3 I HN 0.867 nan 8.210 nan 0.000 0.445 4 Q N 5.742 125.535 119.800 -0.012 0.000 2.340 4 Q HA 0.745 5.091 4.340 0.010 0.000 0.268 4 Q C -1.848 174.143 176.000 -0.015 0.000 1.031 4 Q CA -0.561 55.233 55.803 -0.015 0.000 0.804 4 Q CB 2.466 31.196 28.738 -0.013 0.000 1.286 4 Q HN 0.564 nan 8.270 nan 0.000 0.448 5 L N 1.243 122.454 121.223 -0.021 0.000 2.327 5 L HA 0.669 5.015 4.340 0.010 0.000 0.258 5 L C -0.632 176.222 176.870 -0.026 0.000 1.024 5 L CA -0.930 53.897 54.840 -0.021 0.000 0.825 5 L CB 2.704 44.749 42.059 -0.024 0.000 1.386 5 L HN 0.546 nan 8.230 nan 0.000 0.417 6 T N 0.880 115.422 114.554 -0.020 0.000 2.807 6 T HA 0.531 4.887 4.350 0.010 0.000 0.279 6 T C -0.573 174.114 174.700 -0.021 0.000 0.993 6 T CA -0.399 61.688 62.100 -0.021 0.000 0.970 6 T CB 1.848 70.710 68.868 -0.010 0.000 0.950 6 T HN 0.227 nan 8.240 nan 0.000 0.441 7 V N 6.356 126.249 119.914 -0.034 0.000 2.276 7 V HA 0.243 4.369 4.120 0.010 0.000 0.268 7 V C -1.864 174.228 176.094 -0.003 0.000 1.032 7 V CA -1.664 60.619 62.300 -0.029 0.000 0.810 7 V CB 1.174 32.929 31.823 -0.114 0.000 1.060 7 V HN 0.628 nan 8.190 nan 0.000 0.446 8 P HA -0.129 nan 4.420 nan 0.000 0.221 8 P C 1.605 178.923 177.300 0.030 0.000 1.145 8 P CA 1.406 64.517 63.100 0.019 0.000 0.795 8 P CB 0.079 31.791 31.700 0.021 0.000 0.775 9 T N -4.227 110.360 114.554 0.055 0.000 3.148 9 T HA 0.101 4.457 4.350 0.010 0.000 0.253 9 T C 0.760 175.498 174.700 0.063 0.000 1.134 9 T CA -0.103 62.038 62.100 0.069 0.000 1.051 9 T CB -0.940 67.994 68.868 0.110 0.000 0.959 9 T HN -0.010 nan 8.240 nan 0.000 0.525 10 I N 2.068 122.659 120.570 0.034 0.000 2.671 10 I HA 0.197 4.373 4.170 0.010 0.000 0.285 10 I C 1.424 177.551 176.117 0.016 0.000 1.148 10 I CA -0.276 61.034 61.300 0.015 0.000 1.386 10 I CB 0.623 38.610 38.000 -0.022 0.000 1.406 10 I HN 0.284 nan 8.210 nan 0.000 0.540 11 A N 6.372 129.206 122.820 0.023 0.000 2.140 11 A HA 0.243 4.569 4.320 0.010 0.000 0.209 11 A C 0.600 178.191 177.584 0.012 0.000 1.181 11 A CA 0.513 52.561 52.037 0.018 0.000 0.824 11 A CB 0.059 19.072 19.000 0.022 0.000 0.879 11 A HN 0.840 nan 8.150 nan 0.000 0.480 12 C N -3.820 115.487 119.300 0.011 0.000 3.249 12 C HA 0.671 5.137 4.460 0.010 0.000 0.350 12 C C 0.986 175.979 174.990 0.005 0.000 1.431 12 C CA 0.075 59.097 59.018 0.008 0.000 1.209 12 C CB 0.823 28.569 27.740 0.010 0.000 1.546 12 C HN 0.283 nan 8.230 nan 0.000 0.450 13 E N 1.096 121.298 120.200 0.003 0.000 2.160 13 E HA -0.030 4.326 4.350 0.010 0.000 0.195 13 E C 2.023 178.625 176.600 0.004 0.000 0.991 13 E CA 2.433 58.834 56.400 0.001 0.000 0.810 13 E CB -0.330 29.370 29.700 0.000 0.000 0.742 13 E HN 0.885 nan 8.360 nan 0.000 0.466 14 A N -0.285 122.541 122.820 0.010 0.000 1.902 14 A HA -0.209 4.117 4.320 0.010 0.000 0.217 14 A C 2.534 180.132 177.584 0.023 0.000 1.181 14 A CA 1.517 53.563 52.037 0.016 0.000 0.623 14 A CB -0.976 18.035 19.000 0.018 0.000 0.818 14 A HN 0.501 nan 8.150 nan 0.000 0.443 15 C N -1.043 118.272 119.300 0.026 0.000 2.446 15 C HA 0.088 4.554 4.460 0.010 0.000 0.277 15 C C 3.311 178.298 174.990 -0.004 0.000 1.275 15 C CA 0.629 59.668 59.018 0.035 0.000 1.727 15 C CB -1.374 26.390 27.740 0.040 0.000 2.010 15 C HN 0.708 nan 8.230 nan 0.000 0.486 16 A N 0.670 123.480 122.820 -0.016 0.000 1.908 16 A HA -0.216 4.110 4.320 0.010 0.000 0.218 16 A C 2.167 179.732 177.584 -0.031 0.000 1.181 16 A CA 2.325 54.341 52.037 -0.035 0.000 0.627 16 A CB -0.802 18.183 19.000 -0.025 0.000 0.818 16 A HN 0.564 nan 8.150 nan 0.000 0.445 17 E N -0.395 119.798 120.200 -0.012 0.000 2.072 17 E HA -0.051 4.305 4.350 0.010 0.000 0.191 17 E C 2.307 178.907 176.600 0.000 0.000 0.985 17 E CA 1.489 57.886 56.400 -0.005 0.000 0.801 17 E CB -0.675 29.027 29.700 0.003 0.000 0.750 17 E HN 0.800 nan 8.360 nan 0.000 0.452 18 A N 0.174 123.003 122.820 0.015 0.000 1.877 18 A HA -0.071 4.255 4.320 0.010 0.000 0.216 18 A C 2.574 180.169 177.584 0.018 0.000 1.186 18 A CA 1.720 53.785 52.037 0.046 0.000 0.620 18 A CB -0.830 18.231 19.000 0.102 0.000 0.822 18 A HN 0.416 nan 8.150 nan 0.000 0.443 19 V N -0.152 119.718 119.914 -0.073 0.000 2.407 19 V HA -0.216 3.910 4.120 0.010 0.000 0.248 19 V C 2.705 178.734 176.094 -0.110 0.000 1.055 19 V CA 2.384 64.558 62.300 -0.210 0.000 1.049 19 V CB -1.264 30.347 31.823 -0.354 0.000 0.662 19 V HN 0.607 nan 8.190 nan 0.000 0.455 20 T N -0.407 114.107 114.554 -0.066 0.000 2.708 20 T HA -0.226 4.130 4.350 0.010 0.000 0.266 20 T C 1.970 176.658 174.700 -0.020 0.000 1.037 20 T CA 1.603 63.679 62.100 -0.040 0.000 1.146 20 T CB -0.213 68.638 68.868 -0.028 0.000 0.865 20 T HN 0.438 nan 8.240 nan 0.000 0.435 21 K N 0.824 121.221 120.400 -0.005 0.000 2.147 21 K HA 0.063 4.389 4.320 0.010 0.000 0.205 21 K C 2.589 179.201 176.600 0.021 0.000 1.049 21 K CA 0.954 57.248 56.287 0.011 0.000 0.936 21 K CB -0.227 32.285 32.500 0.020 0.000 0.722 21 K HN 0.275 nan 8.250 nan 0.000 0.446 22 A N 0.830 123.669 122.820 0.030 0.000 1.902 22 A HA -0.136 4.190 4.320 0.010 0.000 0.217 22 A C 2.306 179.906 177.584 0.027 0.000 1.181 22 A CA 1.478 53.549 52.037 0.057 0.000 0.623 22 A CB -0.621 18.444 19.000 0.107 0.000 0.818 22 A HN 0.073 nan 8.150 nan 0.000 0.443 23 V N -0.206 119.707 119.914 -0.002 0.000 2.358 23 V HA -0.287 3.839 4.120 0.010 0.000 0.246 23 V C 2.500 178.594 176.094 0.001 0.000 1.047 23 V CA 2.200 64.496 62.300 -0.006 0.000 1.035 23 V CB -0.867 30.942 31.823 -0.023 0.000 0.658 23 V HN 0.646 nan 8.190 nan 0.000 0.452 24 Q N -0.390 119.411 119.800 0.001 0.000 2.436 24 Q HA -0.124 4.222 4.340 0.010 0.000 0.209 24 Q C 1.943 177.948 176.000 0.008 0.000 0.965 24 Q CA 0.850 56.655 55.803 0.003 0.000 0.910 24 Q CB -0.222 28.517 28.738 0.001 0.000 0.980 24 Q HN 0.625 nan 8.270 nan 0.000 0.491 25 N N 0.282 118.990 118.700 0.013 0.000 2.309 25 N HA -0.139 4.607 4.740 0.010 0.000 0.182 25 N C 1.214 176.732 175.510 0.013 0.000 1.018 25 N CA 0.930 53.989 53.050 0.016 0.000 0.876 25 N CB 0.331 38.832 38.487 0.024 0.000 0.972 25 N HN 0.181 nan 8.380 nan 0.000 0.434 26 E N -1.036 119.171 120.200 0.012 0.000 2.290 26 E HA 0.030 4.386 4.350 0.010 0.000 0.197 26 E C -0.435 176.168 176.600 0.006 0.000 0.948 26 E CA 0.425 56.831 56.400 0.010 0.000 0.895 26 E CB 0.351 30.058 29.700 0.011 0.000 0.865 26 E HN 0.228 nan 8.360 nan 0.000 0.486 27 D N -0.232 120.170 120.400 0.004 0.000 2.358 27 D HA 0.310 4.956 4.640 0.010 0.000 0.253 27 D C 0.253 176.554 176.300 0.001 0.000 1.288 27 D CA -0.284 53.717 54.000 0.002 0.000 0.950 27 D CB 1.135 41.935 40.800 0.000 0.000 1.197 27 D HN -0.081 nan 8.370 nan 0.000 0.550 28 A N 3.064 125.886 122.820 0.002 0.000 2.121 28 A HA -0.127 4.199 4.320 0.010 0.000 0.218 28 A C 1.542 179.126 177.584 -0.000 0.000 1.154 28 A CA 1.134 53.171 52.037 0.001 0.000 0.679 28 A CB -0.014 18.988 19.000 0.002 0.000 0.795 28 A HN 0.499 nan 8.150 nan 0.000 0.458 29 Q N -0.297 119.503 119.800 -0.001 0.000 2.360 29 Q HA 0.442 4.788 4.340 0.010 0.000 0.202 29 Q C 0.661 176.660 176.000 -0.003 0.000 0.915 29 Q CA 0.527 56.330 55.803 -0.002 0.000 0.943 29 Q CB -0.034 28.703 28.738 -0.001 0.000 1.064 29 Q HN 0.562 nan 8.270 nan 0.000 0.511 30 A N 1.149 123.966 122.820 -0.004 0.000 2.477 30 A HA 0.370 4.696 4.320 0.010 0.000 0.246 30 A C 0.354 177.933 177.584 -0.007 0.000 1.078 30 A CA -0.120 51.913 52.037 -0.006 0.000 0.770 30 A CB 0.058 19.054 19.000 -0.007 0.000 1.011 30 A HN 0.282 nan 8.150 nan 0.000 0.494 31 T N -0.214 114.335 114.554 -0.008 0.000 2.829 31 T HA 0.617 4.973 4.350 0.010 0.000 0.282 31 T C -0.437 174.255 174.700 -0.013 0.000 0.990 31 T CA -0.660 61.434 62.100 -0.010 0.000 1.028 31 T CB 1.060 69.923 68.868 -0.008 0.000 0.951 31 T HN 0.635 nan 8.240 nan 0.000 0.460 32 V N 3.382 123.287 119.914 -0.016 0.000 2.638 32 V HA 0.549 4.675 4.120 0.010 0.000 0.306 32 V C -0.573 175.509 176.094 -0.021 0.000 1.052 32 V CA -0.836 61.451 62.300 -0.021 0.000 0.885 32 V CB 1.769 33.576 31.823 -0.027 0.000 0.999 32 V HN 0.949 nan 8.190 nan 0.000 0.424 33 Q N 2.734 122.520 119.800 -0.022 0.000 2.353 33 Q HA 0.710 5.056 4.340 0.010 0.000 0.268 33 Q C -1.803 174.182 176.000 -0.026 0.000 1.045 33 Q CA -0.432 55.358 55.803 -0.021 0.000 0.811 33 Q CB 2.436 31.164 28.738 -0.016 0.000 1.305 33 Q HN 0.599 nan 8.270 nan 0.000 0.447 34 V N 3.055 122.954 119.914 -0.026 0.000 2.540 34 V HA 0.265 4.391 4.120 0.010 0.000 0.302 34 V C -0.764 175.317 176.094 -0.023 0.000 1.035 34 V CA -0.872 61.410 62.300 -0.030 0.000 0.873 34 V CB 1.958 33.758 31.823 -0.038 0.000 0.992 34 V HN 0.751 nan 8.190 nan 0.000 0.428 35 D N 3.066 123.453 120.400 -0.021 0.000 2.329 35 D HA 0.425 5.071 4.640 0.010 0.000 0.232 35 D C 0.880 177.171 176.300 -0.015 0.000 1.088 35 D CA -0.323 53.667 54.000 -0.016 0.000 0.835 35 D CB 1.459 42.251 40.800 -0.013 0.000 1.078 35 D HN 0.402 nan 8.370 nan 0.000 0.495 36 L N 2.438 123.655 121.223 -0.011 0.000 2.093 36 L HA -0.113 4.233 4.340 0.010 0.000 0.208 36 L C 2.074 178.940 176.870 -0.006 0.000 1.085 36 L CA 0.958 55.792 54.840 -0.009 0.000 0.755 36 L CB -0.381 41.674 42.059 -0.006 0.000 0.904 36 L HN 0.514 nan 8.230 nan 0.000 0.435 37 T N -0.729 113.821 114.554 -0.006 0.000 2.708 37 T HA -0.162 4.194 4.350 0.010 0.000 0.266 37 T C 1.985 176.683 174.700 -0.004 0.000 1.037 37 T CA 1.884 63.981 62.100 -0.004 0.000 1.146 37 T CB -0.135 68.731 68.868 -0.004 0.000 0.865 37 T HN 0.515 nan 8.240 nan 0.000 0.435 38 S N -0.097 115.599 115.700 -0.007 0.000 2.503 38 S HA 0.174 4.650 4.470 0.010 0.000 0.215 38 S C 0.812 175.406 174.600 -0.009 0.000 1.003 38 S CA 0.113 58.309 58.200 -0.007 0.000 0.910 38 S CB -0.041 63.154 63.200 -0.008 0.000 0.790 38 S HN 0.362 nan 8.310 nan 0.000 0.514 39 K N 0.394 120.787 120.400 -0.013 0.000 3.160 39 K HA -0.133 4.193 4.320 0.010 0.000 0.280 39 K C -0.659 175.925 176.600 -0.026 0.000 1.154 39 K CA 0.845 57.121 56.287 -0.019 0.000 0.822 39 K CB -2.008 30.484 32.500 -0.013 0.000 1.239 39 K HN 0.530 nan 8.250 nan 0.000 0.489 40 K N 0.531 120.917 120.400 -0.023 0.000 2.234 40 K HA 0.407 4.733 4.320 0.010 0.000 0.282 40 K C -0.295 176.285 176.600 -0.033 0.000 1.039 40 K CA -0.597 55.675 56.287 -0.025 0.000 0.928 40 K CB 1.478 33.967 32.500 -0.018 0.000 1.039 40 K HN -0.110 nan 8.250 nan 0.000 0.470 41 V N 3.129 123.019 119.914 -0.039 0.000 2.378 41 V HA 0.209 4.335 4.120 0.010 0.000 0.288 41 V C -0.413 175.660 176.094 -0.035 0.000 1.016 41 V CA -0.748 61.524 62.300 -0.046 0.000 0.840 41 V CB 1.614 33.395 31.823 -0.070 0.000 0.994 41 V HN 0.762 nan 8.190 nan 0.000 0.431 42 T N 6.823 121.360 114.554 -0.029 0.000 2.758 42 T HA 0.705 5.061 4.350 0.010 0.000 0.285 42 T C -0.314 174.373 174.700 -0.021 0.000 0.981 42 T CA -0.097 61.990 62.100 -0.022 0.000 0.965 42 T CB 0.800 69.657 68.868 -0.017 0.000 0.927 42 T HN 0.397 nan 8.240 nan 0.000 0.448 43 I N 2.607 123.166 120.570 -0.019 0.000 2.498 43 I HA 0.361 4.537 4.170 0.010 0.000 0.290 43 I C -0.032 176.078 176.117 -0.013 0.000 1.032 43 I CA -0.743 60.547 61.300 -0.018 0.000 1.073 43 I CB 2.243 40.231 38.000 -0.020 0.000 1.251 43 I HN 0.469 nan 8.210 nan 0.000 0.426 44 T N 3.942 118.489 114.554 -0.011 0.000 2.772 44 T HA 0.544 4.900 4.350 0.010 0.000 0.288 44 T C -0.442 174.254 174.700 -0.007 0.000 0.994 44 T CA -0.557 61.538 62.100 -0.008 0.000 0.951 44 T CB 1.123 69.986 68.868 -0.007 0.000 0.933 44 T HN 0.606 nan 8.240 nan 0.000 0.447 45 S N 1.163 116.859 115.700 -0.006 0.000 2.547 45 S HA 0.617 5.093 4.470 0.010 0.000 0.270 45 S C 0.889 175.487 174.600 -0.003 0.000 1.150 45 S CA -0.127 58.070 58.200 -0.005 0.000 0.850 45 S CB 0.973 64.170 63.200 -0.005 0.000 1.118 45 S HN 0.681 nan 8.310 nan 0.000 0.461 46 A N 2.532 125.351 122.820 -0.002 0.000 2.119 46 A HA 0.306 4.632 4.320 0.010 0.000 0.217 46 A C 0.800 178.384 177.584 -0.001 0.000 1.153 46 A CA 0.578 52.614 52.037 -0.001 0.000 0.692 46 A CB -0.678 18.321 19.000 -0.001 0.000 0.799 46 A HN 0.703 nan 8.150 nan 0.000 0.458 47 L N -0.375 120.848 121.223 -0.001 0.000 2.436 47 L HA 0.412 4.758 4.340 0.010 0.000 0.265 47 L C 1.180 178.049 176.870 -0.001 0.000 1.168 47 L CA -0.403 54.437 54.840 -0.000 0.000 0.815 47 L CB 0.478 42.537 42.059 0.000 0.000 1.109 47 L HN 0.292 nan 8.230 nan 0.000 0.462 48 G N -0.009 108.791 108.800 0.000 0.000 2.562 48 G HA2 0.121 4.087 3.960 0.010 0.000 0.275 48 G HA3 0.121 4.087 3.960 0.010 0.000 0.275 48 G C 0.541 175.440 174.900 -0.000 0.000 1.196 48 G CA -0.342 44.757 45.100 -0.000 0.000 0.908 48 G HN 0.854 nan 8.290 nan 0.000 0.524 49 E N -0.568 119.632 120.200 -0.001 0.000 2.058 49 E HA -0.160 4.196 4.350 0.010 0.000 0.194 49 E C 2.387 178.987 176.600 0.001 0.000 0.997 49 E CA 1.687 58.086 56.400 -0.001 0.000 0.801 49 E CB 0.051 29.750 29.700 -0.002 0.000 0.746 49 E HN 0.438 nan 8.360 nan 0.000 0.450 50 E N 0.152 120.353 120.200 0.002 0.000 2.110 50 E HA -0.213 4.143 4.350 0.010 0.000 0.193 50 E C 2.064 178.667 176.600 0.006 0.000 0.988 50 E CA 1.358 57.761 56.400 0.004 0.000 0.804 50 E CB -0.334 29.369 29.700 0.004 0.000 0.745 50 E HN 0.486 nan 8.360 nan 0.000 0.458 51 Q N -0.407 119.396 119.800 0.005 0.000 2.084 51 Q HA -0.056 4.290 4.340 0.010 0.000 0.202 51 Q C 2.481 178.486 176.000 0.007 0.000 0.978 51 Q CA 1.303 57.110 55.803 0.006 0.000 0.844 51 Q CB -0.246 28.495 28.738 0.005 0.000 0.898 51 Q HN 0.381 nan 8.270 nan 0.000 0.426 52 L N -0.066 121.159 121.223 0.004 0.000 2.027 52 L HA -0.172 4.174 4.340 0.010 0.000 0.206 52 L C 2.509 179.382 176.870 0.006 0.000 1.074 52 L CA 1.121 55.962 54.840 0.002 0.000 0.745 52 L CB -0.315 41.742 42.059 -0.005 0.000 0.898 52 L HN 0.137 nan 8.230 nan 0.000 0.433 53 R N -0.644 119.860 120.500 0.007 0.000 2.083 53 R HA -0.151 4.195 4.340 0.010 0.000 0.237 53 R C 2.287 178.600 176.300 0.023 0.000 1.137 53 R CA 1.977 58.085 56.100 0.012 0.000 0.951 53 R CB -0.753 29.554 30.300 0.010 0.000 0.851 53 R HN 0.326 nan 8.270 nan 0.000 0.434 54 T N 0.876 115.442 114.554 0.019 0.000 2.720 54 T HA -0.165 4.191 4.350 0.010 0.000 0.268 54 T C 1.923 176.641 174.700 0.031 0.000 1.037 54 T CA 1.482 63.596 62.100 0.023 0.000 1.144 54 T CB -0.263 68.615 68.868 0.016 0.000 0.864 54 T HN 0.410 nan 8.240 nan 0.000 0.444 55 A N 1.049 123.887 122.820 0.029 0.000 1.877 55 A HA -0.035 4.291 4.320 0.010 0.000 0.216 55 A C 2.291 179.915 177.584 0.066 0.000 1.186 55 A CA 1.320 53.380 52.037 0.038 0.000 0.620 55 A CB -0.772 18.245 19.000 0.028 0.000 0.822 55 A HN 0.526 nan 8.150 nan 0.000 0.443 56 I N -0.344 120.266 120.570 0.066 0.000 2.252 56 I HA -0.248 3.928 4.170 0.010 0.000 0.245 56 I C 2.952 179.178 176.117 0.181 0.000 1.102 56 I CA 0.996 62.366 61.300 0.117 0.000 1.385 56 I CB -0.317 37.702 38.000 0.032 0.000 1.064 56 I HN 0.352 nan 8.210 nan 0.000 0.414 57 A N -0.017 122.867 122.820 0.107 0.000 1.933 57 A HA -0.185 4.141 4.320 0.010 0.000 0.218 57 A C 2.426 180.046 177.584 0.060 0.000 1.175 57 A CA 2.061 54.150 52.037 0.087 0.000 0.628 57 A CB -0.659 18.372 19.000 0.052 0.000 0.814 57 A HN 0.385 nan 8.150 nan 0.000 0.444 58 S N -0.445 115.287 115.700 0.053 0.000 2.474 58 S HA 0.107 4.583 4.470 0.010 0.000 0.235 58 S C 1.748 176.362 174.600 0.024 0.000 0.997 58 S CA 0.791 59.010 58.200 0.031 0.000 0.949 58 S CB -0.172 63.045 63.200 0.028 0.000 0.766 58 S HN 0.757 nan 8.310 nan 0.000 0.517 59 A N 0.199 123.052 122.820 0.054 0.000 2.307 59 A HA 0.555 4.881 4.320 0.010 0.000 0.218 59 A C 1.538 179.034 177.584 -0.147 0.000 1.228 59 A CA 0.562 52.609 52.037 0.015 0.000 0.857 59 A CB -0.559 18.524 19.000 0.140 0.000 0.897 59 A HN 0.714 nan 8.150 nan 0.000 0.495 60 G N -2.130 106.602 108.800 -0.113 0.000 2.176 60 G HA2 -0.265 3.701 3.960 0.010 0.000 0.232 60 G HA3 -0.265 3.701 3.960 0.010 0.000 0.232 60 G C -0.050 174.724 174.900 -0.211 0.000 0.986 60 G CA 0.116 45.107 45.100 -0.182 0.000 0.643 60 G HN 0.384 nan 8.290 nan 0.000 0.522 61 Y N 1.285 121.585 120.300 -0.000 0.000 2.346 61 Y HA 0.508 5.058 4.550 -0.000 0.000 0.330 61 Y C 0.880 176.780 175.900 -0.000 0.000 1.178 61 Y CA 0.363 58.463 58.100 -0.000 0.000 1.331 61 Y CB 0.659 39.119 38.460 -0.000 0.000 1.253 61 Y HN 0.403 nan 8.280 nan 0.000 0.529 62 E N 2.430 122.735 120.200 0.175 0.000 2.194 62 E HA 0.561 4.917 4.350 0.010 0.000 0.284 62 E C -1.204 175.452 176.600 0.092 0.000 1.035 62 E CA -0.621 55.839 56.400 0.099 0.000 0.836 62 E CB 0.707 30.447 29.700 0.067 0.000 1.070 62 E HN 0.484 nan 8.360 nan 0.000 0.401 63 V N 3.853 123.804 119.914 0.063 0.000 2.459 63 V HA 0.330 4.456 4.120 0.010 0.000 0.295 63 V C 0.452 176.560 176.094 0.023 0.000 1.029 63 V CA -1.128 61.194 62.300 0.036 0.000 0.874 63 V CB 1.526 33.367 31.823 0.030 0.000 0.985 63 V HN 0.862 nan 8.190 nan 0.000 0.438 64 E N 0.000 120.208 120.200 0.014 0.000 2.725 64 E HA 0.000 4.356 4.350 0.010 0.000 0.291 64 E CA 0.000 56.406 56.400 0.011 0.000 0.976 64 E CB 0.000 29.704 29.700 0.006 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440