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 2xmv_1_D 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 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 3 I N -0.289 120.278 120.570 -0.005 0.000 2.722 3 I HA 0.776 4.946 4.170 -0.000 0.000 0.295 3 I C -1.060 175.053 176.117 -0.006 0.000 1.161 3 I CA -0.955 60.343 61.300 -0.004 0.000 1.032 3 I CB 2.503 40.501 38.000 -0.004 0.000 1.244 3 I HN 0.843 nan 8.210 nan 0.000 0.421 4 Q N 5.799 125.596 119.800 -0.005 0.000 2.333 4 Q HA 0.702 5.042 4.340 -0.000 0.000 0.267 4 Q C -2.036 173.961 176.000 -0.004 0.000 1.012 4 Q CA -0.814 54.985 55.803 -0.006 0.000 0.824 4 Q CB 2.145 30.880 28.738 -0.005 0.000 1.290 4 Q HN 0.840 nan 8.270 nan 0.000 0.449 5 L N 2.105 123.324 121.223 -0.006 0.000 2.370 5 L HA 0.544 4.883 4.340 -0.000 0.000 0.266 5 L C -0.540 176.328 176.870 -0.003 0.000 1.002 5 L CA -0.864 53.974 54.840 -0.003 0.000 0.818 5 L CB 2.586 44.642 42.059 -0.004 0.000 1.325 5 L HN 0.590 nan 8.230 nan 0.000 0.418 6 T N 1.747 116.303 114.554 0.003 0.000 2.767 6 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 6 T C -0.228 174.480 174.700 0.013 0.000 0.963 6 T CA -0.353 61.751 62.100 0.006 0.000 1.019 6 T CB 1.459 70.331 68.868 0.008 0.000 0.923 6 T HN 0.229 nan 8.240 nan 0.000 0.468 7 V N 7.008 126.930 119.914 0.014 0.000 2.320 7 V HA 0.234 4.354 4.120 -0.000 0.000 0.268 7 V C -1.872 174.251 176.094 0.049 0.000 1.021 7 V CA -1.556 60.764 62.300 0.033 0.000 0.813 7 V CB 1.253 33.079 31.823 0.006 0.000 1.054 7 V HN 0.620 nan 8.190 nan 0.000 0.444 8 P HA -0.076 nan 4.420 nan 0.000 0.220 8 P C 1.470 178.812 177.300 0.071 0.000 1.148 8 P CA 1.173 64.303 63.100 0.049 0.000 0.803 8 P CB 0.113 31.835 31.700 0.037 0.000 0.782 9 T N -3.872 110.753 114.554 0.118 0.000 3.188 9 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 9 T C 0.655 175.510 174.700 0.257 0.000 1.077 9 T CA -0.175 62.016 62.100 0.152 0.000 0.967 9 T CB -1.052 67.888 68.868 0.119 0.000 1.006 9 T HN -0.021 nan 8.240 nan 0.000 0.552 10 I N 2.162 122.834 120.570 0.170 0.000 2.372 10 I HA 0.261 4.431 4.170 -0.000 0.000 0.298 10 I C 1.506 177.665 176.117 0.069 0.000 1.137 10 I CA -0.495 60.855 61.300 0.083 0.000 1.314 10 I CB 0.479 38.446 38.000 -0.055 0.000 1.444 10 I HN 0.303 nan 8.210 nan 0.000 0.541 11 A N 6.108 128.985 122.820 0.095 0.000 2.081 11 A HA 0.134 4.453 4.320 -0.000 0.000 0.214 11 A C 0.796 178.402 177.584 0.037 0.000 1.158 11 A CA 0.623 52.697 52.037 0.061 0.000 0.724 11 A CB -0.072 18.967 19.000 0.064 0.000 0.826 11 A HN 0.826 nan 8.150 nan 0.000 0.463 12 C N -4.148 115.172 119.300 0.033 0.000 3.249 12 C HA 0.661 5.121 4.460 -0.000 0.000 0.350 12 C C 0.999 175.992 174.990 0.006 0.000 1.431 12 C CA 0.097 59.127 59.018 0.019 0.000 1.209 12 C CB 0.886 28.641 27.740 0.025 0.000 1.546 12 C HN 0.290 nan 8.230 nan 0.000 0.450 13 E N 1.385 121.585 120.200 0.001 0.000 2.118 13 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 13 E C 2.005 178.600 176.600 -0.009 0.000 0.992 13 E CA 2.675 59.070 56.400 -0.008 0.000 0.804 13 E CB -0.435 29.262 29.700 -0.005 0.000 0.741 13 E HN 0.949 nan 8.360 nan 0.000 0.458 14 A N -0.129 122.695 122.820 0.007 0.000 1.902 14 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 14 A C 2.608 180.204 177.584 0.020 0.000 1.181 14 A CA 1.468 53.515 52.037 0.016 0.000 0.623 14 A CB -1.049 17.970 19.000 0.030 0.000 0.818 14 A HN 0.500 nan 8.150 nan 0.000 0.443 15 C N -0.899 118.422 119.300 0.035 0.000 2.413 15 C HA -0.007 4.452 4.460 -0.000 0.000 0.276 15 C C 3.306 178.184 174.990 -0.187 0.000 1.248 15 C CA 0.806 59.825 59.018 0.002 0.000 1.742 15 C CB -1.453 26.341 27.740 0.089 0.000 2.017 15 C HN 0.708 nan 8.230 nan 0.000 0.481 16 A N 0.529 123.278 122.820 -0.119 0.000 1.908 16 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 16 A C 2.031 179.548 177.584 -0.112 0.000 1.181 16 A CA 2.309 54.270 52.037 -0.128 0.000 0.627 16 A CB -0.600 18.356 19.000 -0.073 0.000 0.818 16 A HN 0.594 nan 8.150 nan 0.000 0.445 17 E N 0.101 120.260 120.200 -0.069 0.000 2.106 17 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 17 E C 1.980 178.551 176.600 -0.049 0.000 0.984 17 E CA 1.416 57.788 56.400 -0.047 0.000 0.806 17 E CB -0.458 29.229 29.700 -0.021 0.000 0.750 17 E HN 0.465 nan 8.360 nan 0.000 0.458 18 A N 0.023 122.813 122.820 -0.051 0.000 1.902 18 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 18 A C 2.479 180.016 177.584 -0.078 0.000 1.181 18 A CA 1.635 53.659 52.037 -0.021 0.000 0.623 18 A CB -0.764 18.282 19.000 0.076 0.000 0.818 18 A HN 0.202 nan 8.150 nan 0.000 0.443 19 V N -0.365 119.416 119.914 -0.221 0.000 2.307 19 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 19 V C 2.759 178.789 176.094 -0.106 0.000 1.045 19 V CA 2.459 64.627 62.300 -0.220 0.000 1.024 19 V CB -1.202 30.416 31.823 -0.342 0.000 0.651 19 V HN 0.610 nan 8.190 nan 0.000 0.449 20 T N -0.343 114.156 114.554 -0.092 0.000 2.684 20 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 20 T C 1.946 176.625 174.700 -0.034 0.000 1.036 20 T CA 1.688 63.755 62.100 -0.055 0.000 1.148 20 T CB -0.231 68.608 68.868 -0.048 0.000 0.863 20 T HN 0.450 nan 8.240 nan 0.000 0.436 21 K N 0.934 121.317 120.400 -0.028 0.000 2.097 21 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 21 K C 2.676 179.273 176.600 -0.005 0.000 1.049 21 K CA 1.066 57.346 56.287 -0.012 0.000 0.933 21 K CB -0.287 32.212 32.500 -0.003 0.000 0.717 21 K HN 0.281 nan 8.250 nan 0.000 0.442 22 A N 0.962 123.779 122.820 -0.004 0.000 1.908 22 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 22 A C 2.343 179.927 177.584 0.000 0.000 1.181 22 A CA 1.537 53.578 52.037 0.007 0.000 0.627 22 A CB -0.610 18.400 19.000 0.017 0.000 0.818 22 A HN 0.081 nan 8.150 nan 0.000 0.445 23 V N -0.261 119.647 119.914 -0.011 0.000 2.323 23 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 23 V C 2.578 178.668 176.094 -0.007 0.000 1.041 23 V CA 2.106 64.400 62.300 -0.010 0.000 1.025 23 V CB -0.826 30.986 31.823 -0.018 0.000 0.656 23 V HN 0.647 nan 8.190 nan 0.000 0.451 24 Q N -0.097 119.698 119.800 -0.009 0.000 2.226 24 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 24 Q C 2.002 178.001 176.000 -0.002 0.000 0.975 24 Q CA 1.310 57.110 55.803 -0.006 0.000 0.866 24 Q CB -0.249 28.484 28.738 -0.008 0.000 0.915 24 Q HN 0.581 nan 8.270 nan 0.000 0.440 25 N N 0.333 119.033 118.700 -0.000 0.000 2.309 25 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 25 N C 1.367 176.879 175.510 0.003 0.000 1.018 25 N CA 0.855 53.906 53.050 0.003 0.000 0.876 25 N CB 0.112 38.602 38.487 0.006 0.000 0.972 25 N HN 0.208 nan 8.380 nan 0.000 0.434 26 E N -0.031 120.170 120.200 0.002 0.000 2.140 26 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 26 E C -0.318 176.283 176.600 0.001 0.000 0.973 26 E CA 0.625 57.026 56.400 0.003 0.000 0.829 26 E CB 0.141 29.843 29.700 0.003 0.000 0.781 26 E HN 0.207 nan 8.360 nan 0.000 0.466 27 D N -0.734 119.665 120.400 -0.001 0.000 2.402 27 D HA 0.301 4.941 4.640 -0.000 0.000 0.252 27 D C 0.415 176.714 176.300 -0.002 0.000 1.294 27 D CA -0.132 53.867 54.000 -0.002 0.000 0.948 27 D CB 1.169 41.967 40.800 -0.002 0.000 1.202 27 D HN -0.073 nan 8.370 nan 0.000 0.561 28 A N 3.418 126.237 122.820 -0.002 0.000 2.032 28 A HA -0.217 4.102 4.320 -0.000 0.000 0.221 28 A C 1.675 179.257 177.584 -0.003 0.000 1.165 28 A CA 1.475 53.511 52.037 -0.002 0.000 0.645 28 A CB -0.234 18.765 19.000 -0.001 0.000 0.807 28 A HN 0.682 nan 8.150 nan 0.000 0.453 29 Q N -0.695 119.103 119.800 -0.003 0.000 2.424 29 Q HA 0.314 4.654 4.340 -0.000 0.000 0.204 29 Q C 0.884 176.881 176.000 -0.005 0.000 0.933 29 Q CA 0.132 55.933 55.803 -0.004 0.000 0.929 29 Q CB -0.110 28.626 28.738 -0.003 0.000 1.037 29 Q HN 0.648 nan 8.270 nan 0.000 0.511 30 A N 1.654 124.470 122.820 -0.006 0.000 2.445 30 A HA 0.305 4.625 4.320 -0.000 0.000 0.242 30 A C 0.406 177.984 177.584 -0.009 0.000 1.075 30 A CA 0.073 52.105 52.037 -0.007 0.000 0.777 30 A CB 0.256 19.251 19.000 -0.008 0.000 1.013 30 A HN 0.230 nan 8.150 nan 0.000 0.493 31 T N -1.514 113.034 114.554 -0.010 0.000 2.924 31 T HA 0.688 5.038 4.350 -0.000 0.000 0.291 31 T C -0.758 173.933 174.700 -0.015 0.000 1.045 31 T CA -0.722 61.371 62.100 -0.012 0.000 1.015 31 T CB 1.473 70.335 68.868 -0.010 0.000 1.103 31 T HN 0.811 nan 8.240 nan 0.000 0.496 32 V N 1.012 120.915 119.914 -0.019 0.000 2.623 32 V HA 0.791 4.911 4.120 -0.000 0.000 0.304 32 V C -0.096 175.983 176.094 -0.025 0.000 1.054 32 V CA -0.797 61.489 62.300 -0.024 0.000 0.882 32 V CB 1.139 32.942 31.823 -0.033 0.000 1.002 32 V HN 1.314 nan 8.190 nan 0.000 0.424 33 Q N 3.155 122.942 119.800 -0.023 0.000 2.325 33 Q HA 0.744 5.084 4.340 -0.000 0.000 0.262 33 Q C -0.940 175.045 176.000 -0.026 0.000 0.968 33 Q CA -0.542 55.248 55.803 -0.021 0.000 0.877 33 Q CB 1.893 30.622 28.738 -0.016 0.000 1.253 33 Q HN 0.734 nan 8.270 nan 0.000 0.448 34 V N 2.573 122.469 119.914 -0.029 0.000 2.398 34 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 34 V C -0.552 175.527 176.094 -0.024 0.000 1.026 34 V CA -0.757 61.523 62.300 -0.034 0.000 0.868 34 V CB 1.820 33.614 31.823 -0.048 0.000 0.982 34 V HN 0.969 nan 8.190 nan 0.000 0.443 35 D N 4.098 124.486 120.400 -0.020 0.000 2.456 35 D HA 0.291 4.931 4.640 -0.000 0.000 0.219 35 D C 0.869 177.161 176.300 -0.013 0.000 1.126 35 D CA -0.123 53.868 54.000 -0.014 0.000 0.890 35 D CB 1.082 41.876 40.800 -0.010 0.000 1.025 35 D HN 0.424 nan 8.370 nan 0.000 0.511 36 L N 2.286 123.501 121.223 -0.012 0.000 2.083 36 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 36 L C 2.460 179.328 176.870 -0.003 0.000 1.083 36 L CA 1.622 56.456 54.840 -0.009 0.000 0.752 36 L CB -0.390 41.665 42.059 -0.008 0.000 0.899 36 L HN 0.499 nan 8.230 nan 0.000 0.433 37 T N -4.269 110.284 114.554 -0.003 0.000 2.904 37 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 37 T C 1.822 176.523 174.700 0.001 0.000 1.059 37 T CA 1.156 63.256 62.100 0.000 0.000 1.137 37 T CB -0.258 68.609 68.868 -0.000 0.000 0.879 37 T HN 0.413 nan 8.240 nan 0.000 0.467 38 S N 0.288 115.988 115.700 -0.001 0.000 2.511 38 S HA 0.254 4.724 4.470 -0.000 0.000 0.214 38 S C 0.616 175.217 174.600 0.001 0.000 0.997 38 S CA -0.340 57.861 58.200 0.001 0.000 0.908 38 S CB -0.101 63.099 63.200 -0.001 0.000 0.803 38 S HN 0.326 nan 8.310 nan 0.000 0.504 39 K N 0.461 120.861 120.400 -0.001 0.000 3.291 39 K HA -0.098 4.222 4.320 -0.000 0.000 0.290 39 K C -0.907 175.689 176.600 -0.006 0.000 1.235 39 K CA 0.797 57.083 56.287 -0.002 0.000 0.848 39 K CB -2.294 30.212 32.500 0.009 0.000 1.295 39 K HN 0.586 nan 8.250 nan 0.000 0.497 40 K N 0.536 120.930 120.400 -0.009 0.000 2.138 40 K HA 0.567 4.886 4.320 -0.000 0.000 0.263 40 K C -0.034 176.555 176.600 -0.018 0.000 0.965 40 K CA -0.783 55.498 56.287 -0.010 0.000 0.868 40 K CB 2.089 34.585 32.500 -0.007 0.000 1.083 40 K HN -0.130 nan 8.250 nan 0.000 0.443 41 V N 2.271 122.173 119.914 -0.020 0.000 2.487 41 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 41 V C -0.511 175.571 176.094 -0.020 0.000 1.028 41 V CA -0.760 61.524 62.300 -0.027 0.000 0.860 41 V CB 1.926 33.726 31.823 -0.038 0.000 0.991 41 V HN 0.766 nan 8.190 nan 0.000 0.427 42 T N 6.506 121.049 114.554 -0.019 0.000 2.772 42 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 42 T C -0.300 174.390 174.700 -0.016 0.000 0.994 42 T CA -0.077 62.015 62.100 -0.015 0.000 0.951 42 T CB 0.641 69.502 68.868 -0.012 0.000 0.933 42 T HN 0.388 nan 8.240 nan 0.000 0.447 43 I N 2.822 123.384 120.570 -0.014 0.000 2.404 43 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 43 I C 0.205 176.316 176.117 -0.010 0.000 0.992 43 I CA -0.682 60.610 61.300 -0.014 0.000 1.149 43 I CB 1.884 39.876 38.000 -0.013 0.000 1.315 43 I HN 0.458 nan 8.210 nan 0.000 0.446 44 T N 4.359 118.908 114.554 -0.010 0.000 2.770 44 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 44 T C -0.370 174.326 174.700 -0.007 0.000 0.997 44 T CA -0.442 61.653 62.100 -0.007 0.000 0.949 44 T CB 0.784 69.648 68.868 -0.007 0.000 0.941 44 T HN 0.606 nan 8.240 nan 0.000 0.457 45 S N 1.207 116.904 115.700 -0.005 0.000 2.552 45 S HA 0.587 5.056 4.470 -0.000 0.000 0.272 45 S C 0.720 175.318 174.600 -0.003 0.000 1.150 45 S CA -0.150 58.047 58.200 -0.005 0.000 0.849 45 S CB 0.885 64.082 63.200 -0.005 0.000 1.113 45 S HN 0.648 nan 8.310 nan 0.000 0.458 46 A N 3.030 125.849 122.820 -0.003 0.000 2.119 46 A HA 0.351 4.670 4.320 -0.000 0.000 0.216 46 A C 0.801 178.384 177.584 -0.001 0.000 1.152 46 A CA 0.382 52.417 52.037 -0.002 0.000 0.708 46 A CB -0.571 18.428 19.000 -0.001 0.000 0.805 46 A HN 0.712 nan 8.150 nan 0.000 0.460 47 L N -0.120 121.103 121.223 -0.001 0.000 2.473 47 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 47 L C 1.262 178.132 176.870 -0.000 0.000 1.215 47 L CA -0.335 54.505 54.840 -0.000 0.000 0.823 47 L CB 0.325 42.384 42.059 -0.000 0.000 1.099 47 L HN 0.323 nan 8.230 nan 0.000 0.483 48 G N 0.146 108.946 108.800 0.001 0.000 2.539 48 G HA2 0.060 4.019 3.960 -0.000 0.000 0.258 48 G HA3 0.060 4.019 3.960 -0.000 0.000 0.258 48 G C 0.642 175.542 174.900 0.001 0.000 1.202 48 G CA -0.332 44.769 45.100 0.001 0.000 0.851 48 G HN 0.890 nan 8.290 nan 0.000 0.556 49 E N -0.119 120.082 120.200 0.001 0.000 2.130 49 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 49 E C 1.949 178.552 176.600 0.004 0.000 0.998 49 E CA 1.703 58.104 56.400 0.002 0.000 0.806 49 E CB -0.019 29.682 29.700 0.002 0.000 0.738 49 E HN 0.749 nan 8.360 nan 0.000 0.459 50 E N 0.037 120.239 120.200 0.004 0.000 2.047 50 E HA -0.239 4.110 4.350 -0.000 0.000 0.191 50 E C 2.222 178.826 176.600 0.006 0.000 0.987 50 E CA 1.100 57.503 56.400 0.005 0.000 0.799 50 E CB 0.006 29.709 29.700 0.005 0.000 0.752 50 E HN 0.364 nan 8.360 nan 0.000 0.449 51 Q N 0.150 119.953 119.800 0.005 0.000 2.096 51 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 51 Q C 2.457 178.461 176.000 0.006 0.000 0.982 51 Q CA 1.374 57.180 55.803 0.005 0.000 0.850 51 Q CB -0.047 28.693 28.738 0.004 0.000 0.901 51 Q HN 0.399 nan 8.270 nan 0.000 0.422 52 L N -0.156 121.070 121.223 0.005 0.000 2.027 52 L HA -0.176 4.163 4.340 -0.000 0.000 0.206 52 L C 2.502 179.377 176.870 0.008 0.000 1.074 52 L CA 1.153 55.995 54.840 0.004 0.000 0.745 52 L CB -0.323 41.736 42.059 0.000 0.000 0.898 52 L HN 0.137 nan 8.230 nan 0.000 0.433 53 R N -0.678 119.828 120.500 0.010 0.000 2.096 53 R HA -0.117 4.222 4.340 -0.000 0.000 0.235 53 R C 2.281 178.594 176.300 0.020 0.000 1.127 53 R CA 1.784 57.893 56.100 0.015 0.000 0.968 53 R CB -0.616 29.692 30.300 0.014 0.000 0.861 53 R HN 0.319 nan 8.270 nan 0.000 0.440 54 T N 0.844 115.408 114.554 0.016 0.000 2.720 54 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 54 T C 1.938 176.651 174.700 0.023 0.000 1.037 54 T CA 1.516 63.626 62.100 0.018 0.000 1.144 54 T CB -0.219 68.657 68.868 0.013 0.000 0.864 54 T HN 0.392 nan 8.240 nan 0.000 0.444 55 A N 0.830 123.662 122.820 0.020 0.000 1.930 55 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 55 A C 2.266 179.873 177.584 0.038 0.000 1.175 55 A CA 0.998 53.049 52.037 0.024 0.000 0.627 55 A CB -0.655 18.355 19.000 0.015 0.000 0.815 55 A HN 0.523 nan 8.150 nan 0.000 0.443 56 I N -0.294 120.299 120.570 0.038 0.000 2.252 56 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 56 I C 2.909 179.092 176.117 0.110 0.000 1.102 56 I CA 0.952 62.289 61.300 0.061 0.000 1.385 56 I CB -0.262 37.759 38.000 0.035 0.000 1.064 56 I HN 0.335 nan 8.210 nan 0.000 0.414 57 A N -0.028 122.837 122.820 0.076 0.000 1.930 57 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 57 A C 2.452 180.069 177.584 0.055 0.000 1.175 57 A CA 1.973 54.051 52.037 0.067 0.000 0.627 57 A CB -0.623 18.401 19.000 0.040 0.000 0.815 57 A HN 0.364 nan 8.150 nan 0.000 0.443 58 S N -0.303 115.425 115.700 0.048 0.000 2.423 58 S HA 0.061 4.531 4.470 -0.000 0.000 0.231 58 S C 1.943 176.573 174.600 0.049 0.000 1.014 58 S CA 0.857 59.078 58.200 0.036 0.000 0.965 58 S CB -0.232 62.985 63.200 0.029 0.000 0.785 58 S HN 0.760 nan 8.310 nan 0.000 0.495 59 A N 0.266 123.139 122.820 0.088 0.000 2.238 59 A HA 0.491 4.811 4.320 -0.000 0.000 0.208 59 A C 1.583 179.256 177.584 0.149 0.000 1.177 59 A CA 0.802 52.918 52.037 0.130 0.000 0.804 59 A CB -0.564 18.538 19.000 0.170 0.000 0.823 59 A HN 0.794 nan 8.150 nan 0.000 0.482 60 G N -2.671 106.166 108.800 0.062 0.000 2.163 60 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.213 60 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.213 60 G C -0.230 174.470 174.900 -0.333 0.000 0.991 60 G CA 0.030 45.048 45.100 -0.137 0.000 0.653 60 G HN 0.430 nan 8.290 nan 0.000 0.518 61 Y N 0.960 121.260 120.300 -0.000 0.000 2.331 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.334 61 Y C 0.489 176.389 175.900 -0.000 0.000 0.960 61 Y CA -0.093 58.007 58.100 -0.000 0.000 1.130 61 Y CB 1.376 39.836 38.460 -0.000 0.000 1.164 61 Y HN 0.350 nan 8.280 nan 0.000 0.458 62 E N 2.361 122.626 120.200 0.108 0.000 2.344 62 E HA 0.484 4.834 4.350 -0.000 0.000 0.270 62 E C -0.837 175.809 176.600 0.076 0.000 1.021 62 E CA -0.447 55.994 56.400 0.069 0.000 0.887 62 E CB 0.945 30.666 29.700 0.034 0.000 0.997 62 E HN 0.460 nan 8.360 nan 0.000 0.429 63 V N 3.478 123.425 119.914 0.055 0.000 2.427 63 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 63 V C 0.667 176.778 176.094 0.028 0.000 1.034 63 V CA -0.508 61.817 62.300 0.041 0.000 0.893 63 V CB 1.352 33.194 31.823 0.031 0.000 0.982 63 V HN 1.009 nan 8.190 nan 0.000 0.452 64 E N 0.000 120.214 120.200 0.024 0.000 2.725 64 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 64 E CA 0.000 56.410 56.400 0.017 0.000 0.976 64 E CB 0.000 29.709 29.700 0.015 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440