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 2j7q_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.229 176.300 -0.118 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.000 1 M CB 0.000 32.559 32.600 -0.069 0.000 0.000 2 Q N 2.566 122.273 119.800 -0.156 0.000 2.257 2 Q HA 0.824 5.167 4.340 0.004 0.000 0.255 2 Q C -1.268 174.503 176.000 -0.382 0.000 0.920 2 Q CA -0.780 54.861 55.803 -0.269 0.000 0.927 2 Q CB 1.649 30.213 28.738 -0.290 0.000 1.229 2 Q HN 0.672 nan 8.270 nan 0.000 0.433 3 I N -0.951 119.352 120.570 -0.444 0.000 3.002 3 I HA 0.625 4.798 4.170 0.004 0.000 0.310 3 I C -1.348 174.401 176.117 -0.614 0.000 1.087 3 I CA -1.166 59.863 61.300 -0.452 0.000 1.017 3 I CB 1.722 39.599 38.000 -0.205 0.000 1.226 3 I HN 0.365 nan 8.210 nan 0.000 0.443 4 F N 2.922 122.850 119.950 -0.035 0.000 2.458 4 F HA 0.677 5.206 4.527 0.002 0.000 0.336 4 F C -0.253 175.511 175.800 -0.061 0.000 1.114 4 F CA -0.958 57.018 58.000 -0.040 0.000 0.987 4 F CB 2.067 41.044 39.000 -0.038 0.000 1.130 4 F HN 0.108 nan 8.300 nan 0.000 0.458 5 V N 3.710 123.687 119.914 0.105 0.000 2.378 5 V HA 0.422 4.544 4.120 0.004 0.000 0.288 5 V C -0.458 175.657 176.094 0.036 0.000 1.016 5 V CA -1.093 61.227 62.300 0.033 0.000 0.840 5 V CB 1.596 33.427 31.823 0.014 0.000 0.994 5 V HN 0.648 nan 8.190 nan 0.000 0.431 6 K N 2.804 123.201 120.400 -0.005 0.000 2.292 6 K HA 0.635 4.957 4.320 0.004 0.000 0.257 6 K C 0.025 176.683 176.600 0.098 0.000 0.940 6 K CA -0.591 55.718 56.287 0.037 0.000 0.811 6 K CB 2.374 34.884 32.500 0.016 0.000 1.120 6 K HN 0.807 nan 8.250 nan 0.000 0.428 7 T N -0.846 113.758 114.554 0.084 0.000 2.902 7 T HA 0.275 4.627 4.350 0.004 0.000 0.280 7 T C 1.448 176.197 174.700 0.081 0.000 0.992 7 T CA -0.819 61.329 62.100 0.079 0.000 1.015 7 T CB 0.659 69.556 68.868 0.050 0.000 1.044 7 T HN 0.466 nan 8.240 nan 0.000 0.520 8 L N 1.102 122.361 121.223 0.059 0.000 2.131 8 L HA -0.043 4.299 4.340 0.004 0.000 0.210 8 L C 2.913 179.798 176.870 0.025 0.000 1.092 8 L CA 1.665 56.525 54.840 0.034 0.000 0.759 8 L CB -0.778 41.290 42.059 0.015 0.000 0.903 8 L HN 0.995 nan 8.230 nan 0.000 0.435 9 T N -3.712 110.857 114.554 0.026 0.000 3.148 9 T HA 0.229 4.582 4.350 0.004 0.000 0.253 9 T C 1.301 176.014 174.700 0.021 0.000 1.134 9 T CA 0.433 62.544 62.100 0.019 0.000 1.051 9 T CB 0.367 69.245 68.868 0.016 0.000 0.959 9 T HN 0.480 nan 8.240 nan 0.000 0.525 10 G N 1.032 109.850 108.800 0.030 0.000 2.134 10 G HA2 -0.208 3.754 3.960 0.004 0.000 0.209 10 G HA3 -0.208 3.754 3.960 0.004 0.000 0.209 10 G C -0.178 174.738 174.900 0.027 0.000 0.993 10 G CA -0.086 45.031 45.100 0.028 0.000 0.669 10 G HN 0.787 nan 8.290 nan 0.000 0.519 11 K N 0.956 121.375 120.400 0.032 0.000 2.201 11 K HA 0.589 4.912 4.320 0.004 0.000 0.278 11 K C -0.461 176.162 176.600 0.039 0.000 1.027 11 K CA -0.111 56.195 56.287 0.031 0.000 0.909 11 K CB 0.630 33.147 32.500 0.028 0.000 1.062 11 K HN 0.032 nan 8.250 nan 0.000 0.465 12 T N 5.501 120.079 114.554 0.040 0.000 2.786 12 T HA 0.387 4.740 4.350 0.004 0.000 0.283 12 T C -0.272 174.475 174.700 0.078 0.000 0.992 12 T CA -0.689 61.446 62.100 0.058 0.000 0.954 12 T CB 0.354 69.249 68.868 0.045 0.000 0.934 12 T HN 0.639 nan 8.240 nan 0.000 0.440 13 I N 0.030 120.652 120.570 0.087 0.000 2.910 13 I HA 0.828 5.001 4.170 0.004 0.000 0.310 13 I C -0.492 175.682 176.117 0.094 0.000 1.043 13 I CA -0.640 60.705 61.300 0.076 0.000 1.053 13 I CB 2.292 40.314 38.000 0.038 0.000 1.242 13 I HN 0.317 nan 8.210 nan 0.000 0.452 14 T N 5.338 119.918 114.554 0.044 0.000 2.823 14 T HA 0.638 4.990 4.350 0.004 0.000 0.279 14 T C -0.411 174.237 174.700 -0.086 0.000 0.998 14 T CA -0.446 61.623 62.100 -0.053 0.000 0.994 14 T CB 1.203 70.050 68.868 -0.035 0.000 0.960 14 T HN 0.392 nan 8.240 nan 0.000 0.448 15 L N 2.356 123.492 121.223 -0.145 0.000 2.354 15 L HA 0.551 4.894 4.340 0.004 0.000 0.264 15 L C -0.273 176.518 176.870 -0.133 0.000 1.008 15 L CA -1.118 53.656 54.840 -0.109 0.000 0.819 15 L CB 2.057 44.062 42.059 -0.090 0.000 1.339 15 L HN 0.448 nan 8.230 nan 0.000 0.420 16 E N 2.927 123.071 120.200 -0.094 0.000 2.109 16 E HA 0.464 4.816 4.350 0.004 0.000 0.278 16 E C -0.737 175.819 176.600 -0.074 0.000 0.954 16 E CA -0.234 56.113 56.400 -0.088 0.000 0.779 16 E CB 2.185 31.846 29.700 -0.065 0.000 1.093 16 E HN 0.385 nan 8.360 nan 0.000 0.401 17 V N -0.374 119.491 119.914 -0.082 0.000 3.141 17 V HA 0.625 4.747 4.120 0.004 0.000 0.312 17 V C -0.316 175.742 176.094 -0.061 0.000 1.157 17 V CA -1.024 61.235 62.300 -0.068 0.000 1.041 17 V CB 2.432 34.209 31.823 -0.077 0.000 1.071 17 V HN 0.465 nan 8.190 nan 0.000 0.441 18 E N 1.319 121.489 120.200 -0.050 0.000 2.256 18 E HA 0.445 4.797 4.350 0.004 0.000 0.267 18 E C -2.301 174.273 176.600 -0.043 0.000 0.892 18 E CA -1.937 54.437 56.400 -0.044 0.000 0.775 18 E CB 2.556 32.236 29.700 -0.034 0.000 1.207 18 E HN 0.508 nan 8.360 nan 0.000 0.420 19 P HA -0.194 nan 4.420 nan 0.000 0.217 19 P C 1.054 178.333 177.300 -0.034 0.000 1.148 19 P CA 1.300 64.375 63.100 -0.042 0.000 0.828 19 P CB 0.157 31.835 31.700 -0.036 0.000 0.783 20 S N -2.624 113.058 115.700 -0.030 0.000 2.603 20 S HA 0.013 4.485 4.470 0.004 0.000 0.220 20 S C 0.584 175.171 174.600 -0.022 0.000 0.967 20 S CA -0.089 58.095 58.200 -0.026 0.000 0.920 20 S CB -0.866 62.320 63.200 -0.023 0.000 0.773 20 S HN 0.035 nan 8.310 nan 0.000 0.529 21 D N 3.819 124.206 120.400 -0.022 0.000 2.424 21 D HA 0.221 4.863 4.640 0.004 0.000 0.244 21 D C 0.678 176.974 176.300 -0.006 0.000 1.134 21 D CA 0.424 54.414 54.000 -0.017 0.000 0.881 21 D CB 1.214 42.000 40.800 -0.023 0.000 1.191 21 D HN 0.453 nan 8.370 nan 0.000 0.445 22 T N -0.685 113.869 114.554 -0.000 0.000 2.868 22 T HA 0.123 4.475 4.350 0.004 0.000 0.292 22 T C 1.792 176.507 174.700 0.024 0.000 1.028 22 T CA -0.874 61.236 62.100 0.015 0.000 1.059 22 T CB 0.760 69.635 68.868 0.013 0.000 0.991 22 T HN 0.107 nan 8.240 nan 0.000 0.531 23 I N 0.847 121.449 120.570 0.052 0.000 2.208 23 I HA -0.145 4.028 4.170 0.004 0.000 0.245 23 I C 2.585 178.717 176.117 0.026 0.000 1.097 23 I CA 1.601 62.929 61.300 0.048 0.000 1.363 23 I CB -1.480 36.572 38.000 0.085 0.000 1.051 23 I HN 0.967 nan 8.210 nan 0.000 0.413 24 E N 1.127 121.342 120.200 0.026 0.000 2.085 24 E HA -0.280 4.072 4.350 0.004 0.000 0.194 24 E C 2.083 178.687 176.600 0.007 0.000 0.994 24 E CA 1.578 57.987 56.400 0.015 0.000 0.801 24 E CB -0.227 29.482 29.700 0.015 0.000 0.743 24 E HN 0.545 nan 8.360 nan 0.000 0.453 25 N N 0.060 118.762 118.700 0.004 0.000 2.142 25 N HA -0.147 4.596 4.740 0.004 0.000 0.186 25 N C 1.981 177.486 175.510 -0.007 0.000 1.023 25 N CA 1.494 54.542 53.050 -0.003 0.000 0.852 25 N CB 0.117 38.601 38.487 -0.006 0.000 0.998 25 N HN 0.083 nan 8.380 nan 0.000 0.424 26 V N 1.675 121.585 119.914 -0.008 0.000 2.332 26 V HA -0.209 3.913 4.120 0.004 0.000 0.248 26 V C 2.251 178.339 176.094 -0.010 0.000 1.055 26 V CA 1.639 63.929 62.300 -0.016 0.000 1.038 26 V CB -0.443 31.367 31.823 -0.021 0.000 0.651 26 V HN 0.323 nan 8.190 nan 0.000 0.450 27 K N 0.313 120.711 120.400 -0.003 0.000 2.148 27 K HA -0.042 4.280 4.320 0.004 0.000 0.204 27 K C 2.307 178.906 176.600 -0.001 0.000 1.050 27 K CA 1.282 57.569 56.287 -0.000 0.000 0.942 27 K CB -0.383 32.120 32.500 0.005 0.000 0.724 27 K HN 0.475 nan 8.250 nan 0.000 0.446 28 A N 1.956 124.775 122.820 -0.002 0.000 1.933 28 A HA -0.195 4.128 4.320 0.004 0.000 0.218 28 A C 1.850 179.430 177.584 -0.006 0.000 1.175 28 A CA 1.475 53.510 52.037 -0.003 0.000 0.628 28 A CB -0.246 18.752 19.000 -0.003 0.000 0.814 28 A HN 0.184 nan 8.150 nan 0.000 0.444 29 K N -0.453 119.941 120.400 -0.010 0.000 2.097 29 K HA -0.019 4.304 4.320 0.004 0.000 0.206 29 K C 1.729 178.322 176.600 -0.012 0.000 1.049 29 K CA 1.437 57.716 56.287 -0.014 0.000 0.933 29 K CB -0.336 32.151 32.500 -0.022 0.000 0.717 29 K HN 0.530 nan 8.250 nan 0.000 0.442 30 I N 1.181 121.746 120.570 -0.009 0.000 2.286 30 I HA -0.307 3.866 4.170 0.004 0.000 0.248 30 I C 2.797 178.914 176.117 -0.001 0.000 1.115 30 I CA 1.216 62.514 61.300 -0.004 0.000 1.392 30 I CB -0.213 37.786 38.000 -0.001 0.000 1.065 30 I HN 0.282 nan 8.210 nan 0.000 0.418 31 Q N 0.916 120.716 119.800 -0.001 0.000 2.084 31 Q HA -0.252 4.090 4.340 0.004 0.000 0.202 31 Q C 1.689 177.688 176.000 -0.001 0.000 0.978 31 Q CA 1.879 57.682 55.803 0.000 0.000 0.844 31 Q CB 0.059 28.797 28.738 0.001 0.000 0.898 31 Q HN 0.420 nan 8.270 nan 0.000 0.426 32 D N 0.155 120.553 120.400 -0.003 0.000 2.149 32 D HA -0.160 4.483 4.640 0.004 0.000 0.198 32 D C 1.597 177.895 176.300 -0.004 0.000 0.990 32 D CA 1.271 55.269 54.000 -0.004 0.000 0.839 32 D CB 0.007 40.803 40.800 -0.007 0.000 0.948 32 D HN 0.273 nan 8.370 nan 0.000 0.460 33 K N -0.087 120.310 120.400 -0.004 0.000 2.168 33 K HA -0.004 4.319 4.320 0.004 0.000 0.201 33 K C 1.384 177.985 176.600 0.001 0.000 1.049 33 K CA 0.684 56.970 56.287 -0.002 0.000 0.974 33 K CB 0.551 33.048 32.500 -0.005 0.000 0.792 33 K HN -0.170 nan 8.250 nan 0.000 0.463 34 E N -1.119 119.083 120.200 0.003 0.000 2.490 34 E HA 0.127 4.480 4.350 0.004 0.000 0.209 34 E C 0.718 177.322 176.600 0.005 0.000 0.971 34 E CA 0.703 57.106 56.400 0.006 0.000 0.988 34 E CB 1.479 31.183 29.700 0.008 0.000 1.029 34 E HN 0.499 nan 8.360 nan 0.000 0.496 35 G N 2.058 110.860 108.800 0.004 0.000 2.159 35 G HA2 -0.283 3.680 3.960 0.004 0.000 0.256 35 G HA3 -0.283 3.680 3.960 0.004 0.000 0.256 35 G C 0.348 175.250 174.900 0.005 0.000 0.977 35 G CA 0.274 45.376 45.100 0.004 0.000 0.652 35 G HN 0.248 nan 8.290 nan 0.000 0.531 36 I N 2.267 122.841 120.570 0.006 0.000 2.379 36 I HA 0.256 4.429 4.170 0.004 0.000 0.290 36 I C -1.858 174.263 176.117 0.006 0.000 1.063 36 I CA -2.160 59.144 61.300 0.007 0.000 1.351 36 I CB 1.067 39.072 38.000 0.009 0.000 1.410 36 I HN -0.136 nan 8.210 nan 0.000 0.505 37 P HA 0.042 nan 4.420 nan 0.000 0.265 37 P C -2.009 175.295 177.300 0.006 0.000 1.193 37 P CA -0.911 62.193 63.100 0.005 0.000 0.765 37 P CB 0.126 31.829 31.700 0.005 0.000 0.823 38 P HA -0.224 nan 4.420 nan 0.000 0.216 38 P C 0.939 178.244 177.300 0.009 0.000 1.150 38 P CA 1.575 64.679 63.100 0.007 0.000 0.843 38 P CB -0.249 31.455 31.700 0.007 0.000 0.787 39 D N -0.839 119.566 120.400 0.008 0.000 2.378 39 D HA -0.168 4.474 4.640 0.004 0.000 0.222 39 D C 1.339 177.645 176.300 0.009 0.000 0.980 39 D CA 0.971 54.977 54.000 0.009 0.000 0.907 39 D CB -0.960 39.844 40.800 0.008 0.000 0.899 39 D HN 0.290 nan 8.370 nan 0.000 0.527 40 Q N -0.548 119.257 119.800 0.009 0.000 2.282 40 Q HA 0.142 4.484 4.340 0.004 0.000 0.206 40 Q C 0.003 176.010 176.000 0.011 0.000 0.878 40 Q CA -0.031 55.777 55.803 0.010 0.000 0.944 40 Q CB 0.566 29.309 28.738 0.009 0.000 1.100 40 Q HN 0.409 nan 8.270 nan 0.000 0.509 41 Q N 1.026 120.833 119.800 0.012 0.000 2.290 41 Q HA 0.408 4.750 4.340 0.004 0.000 0.259 41 Q C -0.687 175.322 176.000 0.015 0.000 0.941 41 Q CA -0.234 55.578 55.803 0.014 0.000 0.912 41 Q CB 1.558 30.303 28.738 0.012 0.000 1.244 41 Q HN 0.006 nan 8.270 nan 0.000 0.441 42 R N 2.643 123.153 120.500 0.017 0.000 2.310 42 R HA 0.449 4.791 4.340 0.004 0.000 0.324 42 R C -0.833 175.481 176.300 0.022 0.000 0.955 42 R CA -0.521 55.589 56.100 0.017 0.000 0.830 42 R CB 1.164 31.473 30.300 0.015 0.000 1.154 42 R HN 0.436 nan 8.270 nan 0.000 0.458 43 L N 4.718 125.949 121.223 0.013 0.000 2.289 43 L HA 0.477 4.820 4.340 0.004 0.000 0.285 43 L C -0.377 176.501 176.870 0.014 0.000 1.049 43 L CA -0.826 54.024 54.840 0.017 0.000 0.804 43 L CB 1.159 43.215 42.059 -0.006 0.000 1.195 43 L HN 0.378 nan 8.230 nan 0.000 0.428 44 I N 3.767 124.378 120.570 0.069 0.000 2.433 44 I HA 0.454 4.627 4.170 0.004 0.000 0.292 44 I C -0.689 175.539 176.117 0.186 0.000 1.001 44 I CA -0.533 60.819 61.300 0.086 0.000 1.119 44 I CB 1.477 39.533 38.000 0.094 0.000 1.289 44 I HN 0.369 nan 8.210 nan 0.000 0.438 45 F N 4.365 124.280 119.950 -0.058 0.000 2.596 45 F HA 0.641 5.170 4.527 0.003 0.000 0.311 45 F C 0.554 176.336 175.800 -0.031 0.000 1.116 45 F CA -0.319 57.660 58.000 -0.035 0.000 0.957 45 F CB 1.916 40.859 39.000 -0.094 0.000 1.250 45 F HN 0.706 nan 8.300 nan 0.000 0.444 46 A N 3.412 125.809 122.820 -0.705 0.000 2.783 46 A HA 0.145 4.467 4.320 0.004 0.000 0.292 46 A C 1.548 179.033 177.584 -0.165 0.000 1.495 46 A CA 1.600 53.379 52.037 -0.431 0.000 0.787 46 A CB -2.254 16.569 19.000 -0.295 0.000 1.017 46 A HN 2.756 nan 8.150 nan 0.000 0.516 47 G N -2.368 106.354 108.800 -0.130 0.000 2.153 47 G HA2 -0.222 3.741 3.960 0.004 0.000 0.252 47 G HA3 -0.222 3.741 3.960 0.004 0.000 0.252 47 G C -0.053 174.822 174.900 -0.041 0.000 0.994 47 G CA 1.098 46.153 45.100 -0.076 0.000 0.698 47 G HN 1.224 nan 8.290 nan 0.000 0.521 48 K N -0.100 120.281 120.400 -0.031 0.000 2.422 48 K HA 0.441 4.764 4.320 0.004 0.000 0.251 48 K C -0.047 176.532 176.600 -0.034 0.000 0.933 48 K CA -0.861 55.417 56.287 -0.016 0.000 0.798 48 K CB 1.762 34.267 32.500 0.008 0.000 1.238 48 K HN 0.379 nan 8.250 nan 0.000 0.428 49 Q N 2.885 122.672 119.800 -0.022 0.000 2.313 49 Q HA 0.207 4.549 4.340 0.004 0.000 0.266 49 Q C -0.680 175.277 176.000 -0.072 0.000 0.989 49 Q CA -0.200 55.584 55.803 -0.031 0.000 0.890 49 Q CB 0.499 29.235 28.738 -0.003 0.000 1.200 49 Q HN 0.455 nan 8.270 nan 0.000 0.396 50 L N 3.644 124.785 121.223 -0.137 0.000 2.350 50 L HA 0.332 4.674 4.340 0.004 0.000 0.275 50 L C 0.045 176.925 176.870 0.016 0.000 1.099 50 L CA -0.362 54.340 54.840 -0.230 0.000 0.808 50 L CB 0.993 42.834 42.059 -0.365 0.000 1.149 50 L HN 0.670 nan 8.230 nan 0.000 0.442 51 E N 1.319 121.626 120.200 0.179 0.000 2.216 51 E HA 0.087 4.439 4.350 0.004 0.000 0.279 51 E C -0.293 176.388 176.600 0.134 0.000 0.997 51 E CA -0.775 55.714 56.400 0.148 0.000 0.817 51 E CB 1.679 31.474 29.700 0.157 0.000 1.096 51 E HN 0.488 nan 8.360 nan 0.000 0.393 52 D N 2.674 123.121 120.400 0.078 0.000 2.133 52 D HA -0.143 4.500 4.640 0.004 0.000 0.195 52 D C 1.759 178.091 176.300 0.054 0.000 0.997 52 D CA 1.433 55.468 54.000 0.058 0.000 0.840 52 D CB -0.179 40.643 40.800 0.037 0.000 0.947 52 D HN 0.717 nan 8.370 nan 0.000 0.452 53 G N 0.025 108.854 108.800 0.048 0.000 2.813 53 G HA2 -0.093 3.869 3.960 0.004 0.000 0.209 53 G HA3 -0.093 3.869 3.960 0.004 0.000 0.209 53 G C 0.883 175.795 174.900 0.021 0.000 1.150 53 G CA -0.115 45.001 45.100 0.028 0.000 0.785 53 G HN 0.025 nan 8.290 nan 0.000 0.535 54 R N 0.441 120.969 120.500 0.046 0.000 2.546 54 R HA 0.472 4.814 4.340 0.004 0.000 0.266 54 R C 0.548 176.867 176.300 0.033 0.000 1.086 54 R CA -0.168 55.931 56.100 -0.003 0.000 1.160 54 R CB 0.235 30.502 30.300 -0.055 0.000 1.138 54 R HN 0.213 nan 8.270 nan 0.000 0.567 55 T N -2.921 111.613 114.554 -0.034 0.000 2.949 55 T HA 0.384 4.736 4.350 0.004 0.000 0.287 55 T C 1.691 176.422 174.700 0.051 0.000 1.034 55 T CA -0.917 61.185 62.100 0.004 0.000 1.018 55 T CB 0.894 69.743 68.868 -0.031 0.000 1.135 55 T HN 0.366 nan 8.240 nan 0.000 0.532 56 L N 1.029 122.276 121.223 0.039 0.000 2.042 56 L HA -0.123 4.219 4.340 0.004 0.000 0.210 56 L C 3.164 180.032 176.870 -0.004 0.000 1.076 56 L CA 1.879 56.732 54.840 0.022 0.000 0.749 56 L CB -0.805 41.224 42.059 -0.050 0.000 0.893 56 L HN 0.953 nan 8.230 nan 0.000 0.432 57 S N -1.139 114.542 115.700 -0.031 0.000 2.383 57 S HA -0.196 4.277 4.470 0.004 0.000 0.227 57 S C 1.570 176.134 174.600 -0.061 0.000 1.026 57 S CA 1.159 59.334 58.200 -0.040 0.000 0.981 57 S CB -0.481 62.696 63.200 -0.039 0.000 0.818 57 S HN 0.357 nan 8.310 nan 0.000 0.472 58 D N 1.039 121.362 120.400 -0.127 0.000 2.203 58 D HA -0.126 4.517 4.640 0.004 0.000 0.199 58 D C 0.886 177.012 176.300 -0.290 0.000 0.997 58 D CA 1.319 55.163 54.000 -0.260 0.000 0.863 58 D CB -0.356 40.171 40.800 -0.454 0.000 0.928 58 D HN 0.619 nan 8.370 nan 0.000 0.458 59 Y N -0.398 119.897 120.300 -0.008 0.000 2.485 59 Y HA 0.123 4.676 4.550 0.005 0.000 0.260 59 Y C 0.688 176.610 175.900 0.037 0.000 1.173 59 Y CA -0.463 57.656 58.100 0.031 0.000 1.252 59 Y CB -0.221 38.248 38.460 0.015 0.000 1.123 59 Y HN -0.170 nan 8.280 nan 0.000 0.524 60 N N 0.907 119.666 118.700 0.099 0.000 2.721 60 N HA -0.242 4.500 4.740 0.004 0.000 0.249 60 N C -0.851 174.665 175.510 0.011 0.000 1.072 60 N CA 0.337 53.431 53.050 0.074 0.000 0.710 60 N CB -1.440 37.124 38.487 0.128 0.000 0.993 60 N HN 0.406 nan 8.380 nan 0.000 0.547 61 I N 0.989 121.459 120.570 -0.166 0.000 2.379 61 I HA 0.077 4.250 4.170 0.004 0.000 0.290 61 I C 1.000 177.015 176.117 -0.170 0.000 1.063 61 I CA 0.079 61.142 61.300 -0.396 0.000 1.351 61 I CB 0.714 38.360 38.000 -0.590 0.000 1.410 61 I HN 0.207 nan 8.210 nan 0.000 0.505 62 Q N 5.607 125.351 119.800 -0.094 0.000 2.418 62 Q HA 0.373 4.716 4.340 0.004 0.000 0.276 62 Q C -0.524 175.458 176.000 -0.030 0.000 1.081 62 Q CA -1.228 54.554 55.803 -0.034 0.000 0.864 62 Q CB 1.863 30.610 28.738 0.016 0.000 1.384 62 Q HN 0.482 nan 8.270 nan 0.000 0.467 63 K N 1.442 121.831 120.400 -0.019 0.000 2.550 63 K HA -0.147 4.175 4.320 0.004 0.000 0.280 63 K C -0.543 176.069 176.600 0.020 0.000 0.987 63 K CA 0.439 56.712 56.287 -0.022 0.000 1.048 63 K CB 0.306 32.799 32.500 -0.012 0.000 0.879 63 K HN 0.561 nan 8.250 nan 0.000 0.491 64 E N -0.855 119.343 120.200 -0.004 0.000 3.496 64 E HA -0.166 4.186 4.350 0.004 0.000 0.300 64 E C -0.748 176.023 176.600 0.285 0.000 0.877 64 E CA 1.101 57.597 56.400 0.161 0.000 1.050 64 E CB -2.090 27.756 29.700 0.243 0.000 1.532 64 E HN 0.715 nan 8.360 nan 0.000 0.447 65 S N 0.574 116.364 115.700 0.151 0.000 2.584 65 S HA 0.324 4.796 4.470 0.004 0.000 0.270 65 S C 0.484 175.250 174.600 0.276 0.000 1.346 65 S CA 0.090 58.418 58.200 0.213 0.000 1.018 65 S CB 1.102 64.358 63.200 0.093 0.000 0.899 65 S HN 0.171 nan 8.310 nan 0.000 0.542 66 T N 2.991 117.717 114.554 0.286 0.000 2.771 66 T HA 0.511 4.864 4.350 0.004 0.000 0.281 66 T C -0.726 174.052 174.700 0.131 0.000 0.982 66 T CA -0.510 61.693 62.100 0.171 0.000 0.978 66 T CB 0.521 69.400 68.868 0.018 0.000 0.930 66 T HN 0.152 nan 8.240 nan 0.000 0.447 67 L N 3.194 124.433 121.223 0.027 0.000 2.331 67 L HA 0.483 4.826 4.340 0.004 0.000 0.275 67 L C -0.042 176.730 176.870 -0.163 0.000 1.022 67 L CA -0.573 54.286 54.840 0.031 0.000 0.812 67 L CB 1.051 43.126 42.059 0.028 0.000 1.257 67 L HN 0.664 nan 8.230 nan 0.000 0.435 68 H N 1.936 121.061 119.070 0.093 0.000 2.473 68 H HA 0.577 5.135 4.556 0.002 0.000 0.327 68 H C -0.789 174.560 175.328 0.036 0.000 1.105 68 H CA -0.557 55.523 56.048 0.053 0.000 1.280 68 H CB 1.537 31.317 29.762 0.031 0.000 1.450 68 H HN 0.344 nan 8.280 nan 0.000 0.492 69 L N 4.257 125.560 121.223 0.133 0.000 2.295 69 L HA 0.383 4.726 4.340 0.004 0.000 0.281 69 L C -1.320 175.593 176.870 0.072 0.000 1.018 69 L CA -0.519 54.368 54.840 0.078 0.000 0.841 69 L CB 0.632 42.721 42.059 0.050 0.000 1.218 69 L HN 0.425 nan 8.230 nan 0.000 0.424 70 V N 6.402 126.349 119.914 0.056 0.000 2.439 70 V HA 0.406 4.529 4.120 0.004 0.000 0.282 70 V C 0.203 176.313 176.094 0.025 0.000 1.039 70 V CA -0.527 61.794 62.300 0.036 0.000 0.913 70 V CB 1.490 33.328 31.823 0.025 0.000 0.983 70 V HN 0.589 nan 8.190 nan 0.000 0.460 71 L N 5.795 127.030 121.223 0.021 0.000 2.295 71 L HA 0.577 4.920 4.340 0.004 0.000 0.285 71 L C 0.381 177.258 176.870 0.012 0.000 1.035 71 L CA -0.594 54.255 54.840 0.016 0.000 0.806 71 L CB 1.356 43.424 42.059 0.016 0.000 1.214 71 L HN 0.574 nan 8.230 nan 0.000 0.426 72 R N 3.664 124.171 120.500 0.011 0.000 2.441 72 R HA 0.539 4.881 4.340 0.004 0.000 0.284 72 R C -0.957 175.347 176.300 0.008 0.000 1.070 72 R CA -0.563 55.542 56.100 0.008 0.000 1.047 72 R CB 0.894 31.199 30.300 0.008 0.000 1.016 72 R HN 0.476 nan 8.270 nan 0.000 0.477 73 L N 3.549 124.776 121.223 0.006 0.000 2.296 73 L HA 0.439 4.782 4.340 0.004 0.000 0.286 73 L C 0.400 177.273 176.870 0.005 0.000 1.023 73 L CA -0.678 54.165 54.840 0.006 0.000 0.812 73 L CB 1.398 43.460 42.059 0.005 0.000 1.223 73 L HN 0.396 nan 8.230 nan 0.000 0.421 74 R N 1.828 122.331 120.500 0.005 0.000 2.389 74 R HA 0.437 4.779 4.340 0.004 0.000 0.295 74 R C 0.273 176.576 176.300 0.004 0.000 1.075 74 R CA -0.205 55.897 56.100 0.004 0.000 1.005 74 R CB 1.208 31.510 30.300 0.004 0.000 0.987 74 R HN 0.802 nan 8.270 nan 0.000 0.452 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 75 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925