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 2xmu_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGH 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 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 I N 2.347 122.915 120.570 -0.002 0.000 2.603 3 I HA 0.697 4.865 4.170 -0.002 0.000 0.300 3 I C -0.844 175.271 176.117 -0.004 0.000 1.017 3 I CA -0.793 60.505 61.300 -0.002 0.000 1.098 3 I CB 2.090 40.090 38.000 -0.001 0.000 1.279 3 I HN 0.534 nan 8.210 nan 0.000 0.437 4 Q N 6.578 126.376 119.800 -0.004 0.000 2.307 4 Q HA 0.568 4.906 4.340 -0.002 0.000 0.262 4 Q C -1.825 174.172 176.000 -0.005 0.000 0.961 4 Q CA -0.798 55.002 55.803 -0.006 0.000 0.882 4 Q CB 1.917 30.651 28.738 -0.006 0.000 1.264 4 Q HN 0.708 nan 8.270 nan 0.000 0.446 5 L N 2.225 123.444 121.223 -0.007 0.000 2.362 5 L HA 0.521 4.860 4.340 -0.002 0.000 0.271 5 L C -0.352 176.512 176.870 -0.010 0.000 1.002 5 L CA -0.767 54.070 54.840 -0.006 0.000 0.818 5 L CB 2.359 44.415 42.059 -0.004 0.000 1.298 5 L HN 0.545 nan 8.230 nan 0.000 0.420 6 T N 2.107 116.657 114.554 -0.006 0.000 2.767 6 T HA 0.404 4.753 4.350 -0.002 0.000 0.288 6 T C -0.098 174.598 174.700 -0.006 0.000 0.963 6 T CA -0.311 61.785 62.100 -0.008 0.000 1.019 6 T CB 1.342 70.208 68.868 -0.003 0.000 0.923 6 T HN 0.243 nan 8.240 nan 0.000 0.468 7 V N 7.117 127.020 119.914 -0.018 0.000 2.315 7 V HA 0.225 4.344 4.120 -0.002 0.000 0.265 7 V C -1.860 174.224 176.094 -0.017 0.000 1.019 7 V CA -1.565 60.722 62.300 -0.021 0.000 0.824 7 V CB 1.014 32.790 31.823 -0.078 0.000 1.072 7 V HN 0.613 nan 8.190 nan 0.000 0.448 8 P HA -0.109 nan 4.420 nan 0.000 0.219 8 P C 1.575 178.898 177.300 0.039 0.000 1.146 8 P CA 1.422 64.535 63.100 0.022 0.000 0.808 8 P CB 0.132 31.849 31.700 0.028 0.000 0.779 9 T N -3.405 111.206 114.554 0.094 0.000 3.107 9 T HA 0.126 4.474 4.350 -0.002 0.000 0.249 9 T C 0.872 175.665 174.700 0.154 0.000 1.096 9 T CA -0.458 61.731 62.100 0.148 0.000 1.012 9 T CB -1.169 67.821 68.868 0.204 0.000 0.977 9 T HN 0.123 nan 8.240 nan 0.000 0.527 10 I N -0.569 119.978 120.570 -0.038 0.000 2.618 10 I HA 0.583 4.751 4.170 -0.002 0.000 0.284 10 I C 0.880 176.983 176.117 -0.022 0.000 1.146 10 I CA -0.519 60.687 61.300 -0.157 0.000 1.425 10 I CB 0.821 38.638 38.000 -0.305 0.000 1.383 10 I HN 0.052 nan 8.210 nan 0.000 0.562 11 A N 5.759 128.590 122.820 0.017 0.000 2.242 11 A HA 0.401 4.720 4.320 -0.002 0.000 0.205 11 A C 0.655 178.247 177.584 0.013 0.000 1.353 11 A CA 0.575 52.628 52.037 0.026 0.000 1.005 11 A CB -0.174 18.857 19.000 0.051 0.000 1.127 11 A HN 1.034 nan 8.150 nan 0.000 0.498 12 C N -4.241 115.065 119.300 0.010 0.000 3.332 12 C HA 0.831 5.290 4.460 -0.002 0.000 0.329 12 C C 1.322 176.313 174.990 0.001 0.000 1.434 12 C CA 0.527 59.549 59.018 0.008 0.000 1.314 12 C CB 0.885 28.634 27.740 0.016 0.000 1.664 12 C HN 0.658 nan 8.230 nan 0.000 0.457 13 E N 0.227 120.428 120.200 0.001 0.000 2.110 13 E HA 0.033 4.382 4.350 -0.002 0.000 0.193 13 E C 2.071 178.673 176.600 0.003 0.000 0.988 13 E CA 2.508 58.907 56.400 -0.002 0.000 0.804 13 E CB -0.934 28.766 29.700 -0.000 0.000 0.745 13 E HN 1.742 nan 8.360 nan 0.000 0.458 14 A N 0.098 122.925 122.820 0.012 0.000 1.940 14 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 14 A C 2.627 180.229 177.584 0.031 0.000 1.176 14 A CA 1.668 53.717 52.037 0.021 0.000 0.631 14 A CB -1.033 17.983 19.000 0.026 0.000 0.814 14 A HN 0.657 nan 8.150 nan 0.000 0.446 15 C N -1.225 118.094 119.300 0.032 0.000 2.440 15 C HA 0.129 4.588 4.460 -0.002 0.000 0.278 15 C C 3.299 178.270 174.990 -0.032 0.000 1.295 15 C CA 0.563 59.597 59.018 0.027 0.000 1.738 15 C CB -1.331 26.395 27.740 -0.024 0.000 1.987 15 C HN 0.718 nan 8.230 nan 0.000 0.492 16 A N 0.337 123.135 122.820 -0.036 0.000 1.902 16 A HA -0.234 4.084 4.320 -0.002 0.000 0.217 16 A C 2.150 179.723 177.584 -0.019 0.000 1.181 16 A CA 1.916 53.930 52.037 -0.039 0.000 0.623 16 A CB -0.653 18.328 19.000 -0.031 0.000 0.818 16 A HN 0.705 nan 8.150 nan 0.000 0.443 17 E N -0.230 119.967 120.200 -0.005 0.000 2.047 17 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 17 E C 2.189 178.795 176.600 0.009 0.000 0.987 17 E CA 0.976 57.377 56.400 0.002 0.000 0.799 17 E CB -0.238 29.466 29.700 0.006 0.000 0.752 17 E HN 0.531 nan 8.360 nan 0.000 0.449 18 A N 0.492 123.325 122.820 0.021 0.000 1.902 18 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 18 A C 2.384 179.988 177.584 0.035 0.000 1.181 18 A CA 1.375 53.433 52.037 0.036 0.000 0.623 18 A CB -0.597 18.441 19.000 0.064 0.000 0.818 18 A HN 0.228 nan 8.150 nan 0.000 0.443 19 V N -0.348 119.579 119.914 0.021 0.000 2.358 19 V HA -0.205 3.913 4.120 -0.002 0.000 0.246 19 V C 2.759 178.855 176.094 0.003 0.000 1.047 19 V CA 2.438 64.743 62.300 0.009 0.000 1.035 19 V CB -1.150 30.651 31.823 -0.036 0.000 0.658 19 V HN 0.614 nan 8.190 nan 0.000 0.452 20 T N -0.414 114.138 114.554 -0.004 0.000 2.708 20 T HA -0.255 4.094 4.350 -0.002 0.000 0.266 20 T C 1.958 176.659 174.700 0.003 0.000 1.037 20 T CA 1.861 63.959 62.100 -0.003 0.000 1.146 20 T CB -0.213 68.652 68.868 -0.005 0.000 0.865 20 T HN 0.425 nan 8.240 nan 0.000 0.435 21 K N 1.005 121.409 120.400 0.006 0.000 2.057 21 K HA -0.015 4.303 4.320 -0.002 0.000 0.207 21 K C 2.487 179.093 176.600 0.010 0.000 1.049 21 K CA 1.191 57.483 56.287 0.008 0.000 0.931 21 K CB -0.291 32.215 32.500 0.010 0.000 0.714 21 K HN 0.288 nan 8.250 nan 0.000 0.440 22 A N 0.556 123.385 122.820 0.014 0.000 1.969 22 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 22 A C 2.163 179.754 177.584 0.012 0.000 1.169 22 A CA 1.354 53.400 52.037 0.016 0.000 0.635 22 A CB -0.369 18.646 19.000 0.025 0.000 0.810 22 A HN 0.174 nan 8.150 nan 0.000 0.445 23 V N -0.331 119.588 119.914 0.009 0.000 2.323 23 V HA -0.252 3.867 4.120 -0.002 0.000 0.244 23 V C 2.514 178.610 176.094 0.004 0.000 1.041 23 V CA 2.051 64.354 62.300 0.006 0.000 1.025 23 V CB -0.807 31.017 31.823 0.003 0.000 0.656 23 V HN 0.620 nan 8.190 nan 0.000 0.451 24 Q N 0.072 119.875 119.800 0.004 0.000 2.291 24 Q HA -0.132 4.207 4.340 -0.002 0.000 0.205 24 Q C 1.722 177.725 176.000 0.004 0.000 0.970 24 Q CA 1.010 56.815 55.803 0.003 0.000 0.876 24 Q CB -0.156 28.583 28.738 0.002 0.000 0.935 24 Q HN 0.606 nan 8.270 nan 0.000 0.455 25 N N 0.484 119.186 118.700 0.005 0.000 2.571 25 N HA -0.077 4.662 4.740 -0.002 0.000 0.189 25 N C 0.417 175.929 175.510 0.004 0.000 1.154 25 N CA 0.729 53.782 53.050 0.005 0.000 0.907 25 N CB 0.323 38.813 38.487 0.006 0.000 0.977 25 N HN 0.215 nan 8.380 nan 0.000 0.449 26 E N -0.275 119.928 120.200 0.004 0.000 2.660 26 E HA 0.119 4.468 4.350 -0.002 0.000 0.216 26 E C -0.660 175.942 176.600 0.003 0.000 0.986 26 E CA 0.078 56.480 56.400 0.004 0.000 1.037 26 E CB 0.947 30.650 29.700 0.004 0.000 1.041 26 E HN 0.171 nan 8.360 nan 0.000 0.480 27 D N -0.100 120.301 120.400 0.002 0.000 2.227 27 D HA 0.087 4.725 4.640 -0.002 0.000 0.176 27 D C 0.052 176.353 176.300 0.001 0.000 1.228 27 D CA 0.053 54.054 54.000 0.002 0.000 1.043 27 D CB 0.682 41.483 40.800 0.001 0.000 1.758 27 D HN -0.035 nan 8.370 nan 0.000 0.544 28 A N 2.933 125.753 122.820 0.001 0.000 2.066 28 A HA -0.095 4.223 4.320 -0.002 0.000 0.218 28 A C 1.647 179.231 177.584 0.000 0.000 1.157 28 A CA 1.077 53.115 52.037 0.001 0.000 0.670 28 A CB 0.049 19.050 19.000 0.001 0.000 0.804 28 A HN 0.568 nan 8.150 nan 0.000 0.453 29 Q N -0.283 119.517 119.800 0.000 0.000 2.403 29 Q HA 0.342 4.680 4.340 -0.002 0.000 0.203 29 Q C 0.621 176.621 176.000 -0.001 0.000 0.932 29 Q CA 0.016 55.819 55.803 -0.000 0.000 0.945 29 Q CB 0.015 28.753 28.738 -0.000 0.000 1.045 29 Q HN 0.621 nan 8.270 nan 0.000 0.511 30 A N 0.951 123.771 122.820 -0.000 0.000 2.511 30 A HA 0.136 4.454 4.320 -0.002 0.000 0.242 30 A C 0.096 177.679 177.584 -0.002 0.000 1.069 30 A CA 0.313 52.349 52.037 -0.001 0.000 0.763 30 A CB 0.378 19.378 19.000 -0.001 0.000 1.001 30 A HN 0.049 nan 8.150 nan 0.000 0.498 31 T N 2.319 116.872 114.554 -0.003 0.000 2.767 31 T HA 0.509 4.857 4.350 -0.002 0.000 0.288 31 T C -0.484 174.213 174.700 -0.005 0.000 0.963 31 T CA -0.130 61.968 62.100 -0.004 0.000 1.019 31 T CB 0.633 69.499 68.868 -0.003 0.000 0.923 31 T HN 0.466 nan 8.240 nan 0.000 0.468 32 V N 4.851 124.761 119.914 -0.006 0.000 2.577 32 V HA 0.437 4.556 4.120 -0.002 0.000 0.303 32 V C -0.478 175.609 176.094 -0.011 0.000 1.042 32 V CA -0.888 61.407 62.300 -0.009 0.000 0.872 32 V CB 1.942 33.760 31.823 -0.009 0.000 0.998 32 V HN 0.816 nan 8.190 nan 0.000 0.423 33 Q N 2.821 122.613 119.800 -0.013 0.000 2.377 33 Q HA 0.856 5.195 4.340 -0.002 0.000 0.271 33 Q C -1.479 174.509 176.000 -0.020 0.000 1.077 33 Q CA -0.856 54.939 55.803 -0.014 0.000 0.820 33 Q CB 3.185 31.916 28.738 -0.012 0.000 1.347 33 Q HN 0.581 nan 8.270 nan 0.000 0.444 34 V N 0.790 120.690 119.914 -0.023 0.000 2.567 34 V HA 0.247 4.366 4.120 -0.002 0.000 0.298 34 V C -1.384 174.693 176.094 -0.028 0.000 1.047 34 V CA -0.845 61.436 62.300 -0.033 0.000 0.880 34 V CB 1.819 33.615 31.823 -0.044 0.000 1.009 34 V HN 0.772 nan 8.190 nan 0.000 0.429 35 D N 3.209 123.592 120.400 -0.027 0.000 2.317 35 D HA 0.489 5.127 4.640 -0.002 0.000 0.234 35 D C 0.935 177.218 176.300 -0.027 0.000 1.112 35 D CA -0.386 53.600 54.000 -0.022 0.000 0.840 35 D CB 1.546 42.336 40.800 -0.017 0.000 1.078 35 D HN 0.473 nan 8.370 nan 0.000 0.486 36 L N 2.568 123.776 121.223 -0.025 0.000 2.291 36 L HA -0.046 4.293 4.340 -0.002 0.000 0.214 36 L C 1.923 178.782 176.870 -0.018 0.000 1.120 36 L CA 0.808 55.632 54.840 -0.026 0.000 0.799 36 L CB -0.325 41.722 42.059 -0.020 0.000 0.925 36 L HN 0.525 nan 8.230 nan 0.000 0.446 37 T N -1.610 112.935 114.554 -0.014 0.000 2.809 37 T HA -0.119 4.229 4.350 -0.002 0.000 0.260 37 T C 2.049 176.743 174.700 -0.010 0.000 1.039 37 T CA 1.394 63.488 62.100 -0.010 0.000 1.141 37 T CB -0.174 68.689 68.868 -0.007 0.000 0.869 37 T HN 0.436 nan 8.240 nan 0.000 0.437 38 S N 0.735 116.428 115.700 -0.012 0.000 2.501 38 S HA 0.035 4.504 4.470 -0.002 0.000 0.220 38 S C 0.853 175.444 174.600 -0.015 0.000 0.997 38 S CA 0.193 58.386 58.200 -0.011 0.000 0.919 38 S CB -0.219 62.975 63.200 -0.011 0.000 0.778 38 S HN 0.272 nan 8.310 nan 0.000 0.523 39 K N -0.217 120.170 120.400 -0.022 0.000 3.341 39 K HA -0.086 4.232 4.320 -0.002 0.000 0.305 39 K C -0.903 175.678 176.600 -0.032 0.000 1.270 39 K CA 0.896 57.164 56.287 -0.031 0.000 0.897 39 K CB -2.019 30.467 32.500 -0.023 0.000 1.264 39 K HN 0.422 nan 8.250 nan 0.000 0.468 40 K N 0.899 121.283 120.400 -0.026 0.000 2.201 40 K HA 0.458 4.777 4.320 -0.002 0.000 0.278 40 K C 0.140 176.723 176.600 -0.028 0.000 1.027 40 K CA -0.628 55.646 56.287 -0.023 0.000 0.909 40 K CB 1.724 34.215 32.500 -0.016 0.000 1.062 40 K HN -0.097 nan 8.250 nan 0.000 0.465 41 V N 2.938 122.836 119.914 -0.027 0.000 2.409 41 V HA 0.301 4.419 4.120 -0.002 0.000 0.291 41 V C -0.298 175.786 176.094 -0.017 0.000 1.020 41 V CA -0.725 61.559 62.300 -0.027 0.000 0.848 41 V CB 1.803 33.606 31.823 -0.034 0.000 0.990 41 V HN 0.703 nan 8.190 nan 0.000 0.430 42 T N 6.302 120.847 114.554 -0.015 0.000 2.770 42 T HA 0.676 5.024 4.350 -0.002 0.000 0.283 42 T C -0.428 174.267 174.700 -0.009 0.000 0.988 42 T CA -0.135 61.959 62.100 -0.010 0.000 0.957 42 T CB 1.085 69.947 68.868 -0.009 0.000 0.930 42 T HN 0.333 nan 8.240 nan 0.000 0.443 43 I N 2.995 123.561 120.570 -0.007 0.000 2.405 43 I HA 0.222 4.391 4.170 -0.002 0.000 0.280 43 I C 0.410 176.525 176.117 -0.004 0.000 1.027 43 I CA -0.205 61.092 61.300 -0.005 0.000 1.161 43 I CB 1.422 39.420 38.000 -0.004 0.000 1.300 43 I HN 0.523 nan 8.210 nan 0.000 0.463 44 T N 4.491 119.042 114.554 -0.003 0.000 2.875 44 T HA 0.436 4.785 4.350 -0.002 0.000 0.307 44 T C -0.103 174.596 174.700 -0.002 0.000 1.013 44 T CA -0.138 61.961 62.100 -0.003 0.000 0.970 44 T CB 0.043 68.909 68.868 -0.003 0.000 0.986 44 T HN 0.549 nan 8.240 nan 0.000 0.536 45 S N 1.666 117.365 115.700 -0.001 0.000 2.537 45 S HA 0.581 5.049 4.470 -0.002 0.000 0.271 45 S C 1.253 175.853 174.600 -0.000 0.000 1.148 45 S CA -0.211 57.989 58.200 -0.001 0.000 0.868 45 S CB 0.982 64.181 63.200 -0.000 0.000 1.115 45 S HN 0.560 nan 8.310 nan 0.000 0.461 46 A N 3.365 126.185 122.820 0.000 0.000 2.093 46 A HA 0.070 4.388 4.320 -0.002 0.000 0.222 46 A C 0.957 178.542 177.584 0.001 0.000 1.162 46 A CA 1.151 53.188 52.037 0.000 0.000 0.655 46 A CB -0.930 18.071 19.000 0.001 0.000 0.805 46 A HN 0.754 nan 8.150 nan 0.000 0.461 47 L N -0.802 120.422 121.223 0.001 0.000 2.436 47 L HA 0.430 4.769 4.340 -0.002 0.000 0.265 47 L C 1.227 178.098 176.870 0.001 0.000 1.168 47 L CA -0.336 54.505 54.840 0.002 0.000 0.815 47 L CB 0.555 42.616 42.059 0.002 0.000 1.109 47 L HN 0.305 nan 8.230 nan 0.000 0.462 48 G N 0.265 109.066 108.800 0.002 0.000 2.563 48 G HA2 0.096 4.055 3.960 -0.002 0.000 0.283 48 G HA3 0.096 4.055 3.960 -0.002 0.000 0.283 48 G C 0.590 175.491 174.900 0.002 0.000 1.309 48 G CA -0.297 44.804 45.100 0.002 0.000 1.022 48 G HN 0.850 nan 8.290 nan 0.000 0.501 49 E N -0.975 119.226 120.200 0.002 0.000 2.106 49 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 49 E C 2.000 178.602 176.600 0.004 0.000 0.984 49 E CA 1.464 57.866 56.400 0.003 0.000 0.806 49 E CB 0.032 29.733 29.700 0.002 0.000 0.750 49 E HN 0.594 nan 8.360 nan 0.000 0.458 50 E N -0.083 120.119 120.200 0.004 0.000 2.216 50 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 50 E C 1.969 178.572 176.600 0.005 0.000 0.988 50 E CA 0.959 57.362 56.400 0.005 0.000 0.834 50 E CB 0.182 29.885 29.700 0.004 0.000 0.772 50 E HN 0.308 nan 8.360 nan 0.000 0.479 51 Q N -0.071 119.732 119.800 0.005 0.000 2.049 51 Q HA -0.055 4.284 4.340 -0.002 0.000 0.198 51 Q C 2.222 178.226 176.000 0.007 0.000 0.971 51 Q CA 1.228 57.035 55.803 0.005 0.000 0.833 51 Q CB -0.088 28.652 28.738 0.004 0.000 0.896 51 Q HN 0.294 nan 8.270 nan 0.000 0.434 52 L N 0.299 121.526 121.223 0.006 0.000 2.081 52 L HA -0.244 4.094 4.340 -0.002 0.000 0.212 52 L C 2.486 179.363 176.870 0.011 0.000 1.080 52 L CA 1.383 56.228 54.840 0.007 0.000 0.754 52 L CB -0.326 41.735 42.059 0.004 0.000 0.893 52 L HN 0.195 nan 8.230 nan 0.000 0.433 53 R N -1.056 119.451 120.500 0.011 0.000 2.075 53 R HA -0.110 4.228 4.340 -0.002 0.000 0.232 53 R C 2.355 178.666 176.300 0.018 0.000 1.126 53 R CA 1.726 57.836 56.100 0.015 0.000 0.963 53 R CB -0.419 29.889 30.300 0.013 0.000 0.858 53 R HN 0.222 nan 8.270 nan 0.000 0.435 54 T N 0.495 115.057 114.554 0.013 0.000 2.777 54 T HA -0.107 4.242 4.350 -0.002 0.000 0.266 54 T C 1.782 176.491 174.700 0.016 0.000 1.040 54 T CA 1.337 63.445 62.100 0.013 0.000 1.141 54 T CB -0.146 68.727 68.868 0.009 0.000 0.868 54 T HN 0.384 nan 8.240 nan 0.000 0.444 55 A N 0.995 123.824 122.820 0.016 0.000 1.902 55 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 55 A C 2.206 179.807 177.584 0.028 0.000 1.181 55 A CA 1.273 53.321 52.037 0.018 0.000 0.623 55 A CB -0.705 18.303 19.000 0.014 0.000 0.818 55 A HN 0.554 nan 8.150 nan 0.000 0.443 56 I N -0.242 120.348 120.570 0.033 0.000 2.394 56 I HA -0.235 3.933 4.170 -0.002 0.000 0.251 56 I C 2.868 179.031 176.117 0.078 0.000 1.136 56 I CA 0.864 62.197 61.300 0.056 0.000 1.425 56 I CB -0.244 37.783 38.000 0.046 0.000 1.079 56 I HN 0.348 nan 8.210 nan 0.000 0.425 57 A N 0.102 122.952 122.820 0.049 0.000 1.972 57 A HA -0.176 4.142 4.320 -0.002 0.000 0.219 57 A C 2.434 180.030 177.584 0.021 0.000 1.169 57 A CA 2.015 54.072 52.037 0.034 0.000 0.635 57 A CB -0.587 18.425 19.000 0.020 0.000 0.810 57 A HN 0.398 nan 8.150 nan 0.000 0.446 58 S N -0.282 115.432 115.700 0.024 0.000 2.453 58 S HA 0.113 4.582 4.470 -0.002 0.000 0.231 58 S C 1.823 176.437 174.600 0.023 0.000 1.005 58 S CA 0.789 58.999 58.200 0.017 0.000 0.949 58 S CB -0.162 63.048 63.200 0.016 0.000 0.774 58 S HN 0.762 nan 8.310 nan 0.000 0.510 59 A N 0.396 123.246 122.820 0.050 0.000 2.251 59 A HA 0.542 4.860 4.320 -0.002 0.000 0.209 59 A C 1.536 179.158 177.584 0.063 0.000 1.187 59 A CA 0.552 52.636 52.037 0.079 0.000 0.823 59 A CB -0.589 18.486 19.000 0.125 0.000 0.846 59 A HN 0.786 nan 8.150 nan 0.000 0.486 60 G N -1.095 107.693 108.800 -0.021 0.000 2.141 60 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.231 60 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.231 60 G C -0.130 174.548 174.900 -0.369 0.000 0.984 60 G CA 0.144 45.141 45.100 -0.173 0.000 0.660 60 G HN 0.658 nan 8.290 nan 0.000 0.525 61 H N 0.904 119.974 119.070 -0.000 0.000 2.529 61 H HA 0.417 4.973 4.556 -0.000 0.000 0.348 61 H C 0.166 175.494 175.328 -0.000 0.000 1.079 61 H CA -0.271 55.777 56.048 -0.000 0.000 1.198 61 H CB 1.478 31.240 29.762 -0.000 0.000 1.521 61 H HN 0.630 nan 8.280 nan 0.000 0.514 62 E N 1.258 121.514 120.200 0.093 0.000 2.373 62 E HA 0.395 4.743 4.350 -0.002 0.000 0.263 62 E C -0.514 176.129 176.600 0.072 0.000 1.073 62 E CA -0.750 55.687 56.400 0.062 0.000 0.894 62 E CB 1.074 30.795 29.700 0.035 0.000 1.008 62 E HN 0.108 nan 8.360 nan 0.000 0.420 63 V N 2.110 122.051 119.914 0.044 0.000 2.459 63 V HA 0.163 4.281 4.120 -0.002 0.000 0.295 63 V C 0.366 176.473 176.094 0.021 0.000 1.029 63 V CA -0.807 61.512 62.300 0.032 0.000 0.874 63 V CB 1.203 33.040 31.823 0.023 0.000 0.985 63 V HN 0.679 nan 8.190 nan 0.000 0.438 64 E N 0.000 120.210 120.200 0.017 0.000 2.725 64 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 64 E CA 0.000 56.407 56.400 0.012 0.000 0.976 64 E CB 0.000 29.706 29.700 0.009 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440