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 3a9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGD 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 0.000 176.221 176.300 -0.131 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.084 0.000 0.000 2 Q N 4.673 124.367 119.800 -0.176 0.000 2.261 2 Q HA 0.731 5.070 4.340 -0.002 0.000 0.252 2 Q C -0.708 175.056 176.000 -0.393 0.000 0.915 2 Q CA -0.411 55.222 55.803 -0.283 0.000 0.915 2 Q CB 1.805 30.339 28.738 -0.339 0.000 1.204 2 Q HN 0.643 nan 8.270 nan 0.000 0.421 3 I N -2.041 118.272 120.570 -0.428 0.000 3.002 3 I HA 0.616 4.785 4.170 -0.002 0.000 0.310 3 I C -1.154 174.637 176.117 -0.544 0.000 1.087 3 I CA -1.250 59.766 61.300 -0.473 0.000 1.017 3 I CB 1.669 39.515 38.000 -0.256 0.000 1.226 3 I HN 0.368 nan 8.210 nan 0.000 0.443 4 F N 2.349 122.265 119.950 -0.057 0.000 2.470 4 F HA 0.731 5.256 4.527 -0.003 0.000 0.329 4 F C -0.210 175.540 175.800 -0.084 0.000 1.072 4 F CA -1.063 56.901 58.000 -0.060 0.000 0.989 4 F CB 2.159 41.129 39.000 -0.051 0.000 1.193 4 F HN 0.109 nan 8.300 nan 0.000 0.481 5 V N 2.654 122.636 119.914 0.114 0.000 2.525 5 V HA 0.284 4.403 4.120 -0.002 0.000 0.299 5 V C -0.394 175.687 176.094 -0.021 0.000 1.034 5 V CA -1.120 61.184 62.300 0.006 0.000 0.863 5 V CB 1.609 33.430 31.823 -0.003 0.000 0.999 5 V HN 0.525 nan 8.190 nan 0.000 0.423 6 K N 3.776 124.105 120.400 -0.119 0.000 2.312 6 K HA 0.361 4.680 4.320 -0.002 0.000 0.287 6 K C 0.434 177.023 176.600 -0.019 0.000 1.062 6 K CA 0.085 56.318 56.287 -0.091 0.000 0.934 6 K CB 1.344 33.741 32.500 -0.171 0.000 1.027 6 K HN 0.978 nan 8.250 nan 0.000 0.478 7 T N 0.420 114.975 114.554 0.002 0.000 2.810 7 T HA 0.261 4.610 4.350 -0.002 0.000 0.277 7 T C 1.872 176.586 174.700 0.024 0.000 0.973 7 T CA -0.681 61.427 62.100 0.014 0.000 0.949 7 T CB 0.526 69.400 68.868 0.011 0.000 1.075 7 T HN 0.501 nan 8.240 nan 0.000 0.537 8 L N 0.643 121.879 121.223 0.023 0.000 2.265 8 L HA -0.018 4.320 4.340 -0.002 0.000 0.215 8 L C 3.012 179.894 176.870 0.020 0.000 1.117 8 L CA 1.521 56.376 54.840 0.024 0.000 0.782 8 L CB -1.042 41.029 42.059 0.019 0.000 0.914 8 L HN 0.987 nan 8.230 nan 0.000 0.441 9 T N -3.689 110.874 114.554 0.015 0.000 3.118 9 T HA 0.121 4.470 4.350 -0.002 0.000 0.260 9 T C 1.581 176.288 174.700 0.012 0.000 1.139 9 T CA 0.602 62.709 62.100 0.012 0.000 1.085 9 T CB 0.192 69.065 68.868 0.008 0.000 0.934 9 T HN 0.500 nan 8.240 nan 0.000 0.518 10 G N 1.174 109.983 108.800 0.016 0.000 2.176 10 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.253 10 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.253 10 G C 0.086 174.988 174.900 0.003 0.000 0.979 10 G CA 0.262 45.370 45.100 0.014 0.000 0.641 10 G HN 0.664 nan 8.290 nan 0.000 0.530 11 K N 0.255 120.657 120.400 0.002 0.000 2.102 11 K HA 0.586 4.904 4.320 -0.002 0.000 0.244 11 K C -0.230 176.365 176.600 -0.008 0.000 1.021 11 K CA 0.030 56.314 56.287 -0.004 0.000 0.913 11 K CB 0.780 33.281 32.500 0.001 0.000 1.062 11 K HN 0.087 nan 8.250 nan 0.000 0.485 12 T N 1.939 116.485 114.554 -0.013 0.000 2.812 12 T HA 0.426 4.774 4.350 -0.002 0.000 0.282 12 T C -0.096 174.627 174.700 0.039 0.000 0.990 12 T CA -0.748 61.348 62.100 -0.005 0.000 0.960 12 T CB 0.482 69.312 68.868 -0.063 0.000 0.948 12 T HN 0.490 nan 8.240 nan 0.000 0.438 13 I N -0.096 120.515 120.570 0.068 0.000 2.607 13 I HA 0.769 4.938 4.170 -0.002 0.000 0.305 13 I C -0.435 175.771 176.117 0.149 0.000 0.995 13 I CA -0.733 60.617 61.300 0.083 0.000 1.148 13 I CB 1.981 40.006 38.000 0.041 0.000 1.323 13 I HN 0.334 nan 8.210 nan 0.000 0.461 14 T N 5.981 120.607 114.554 0.121 0.000 2.794 14 T HA 0.610 4.959 4.350 -0.002 0.000 0.280 14 T C -0.202 174.482 174.700 -0.028 0.000 0.987 14 T CA -0.459 61.679 62.100 0.062 0.000 0.993 14 T CB 1.332 70.252 68.868 0.088 0.000 0.939 14 T HN 0.377 nan 8.240 nan 0.000 0.449 15 L N 2.271 123.438 121.223 -0.093 0.000 2.334 15 L HA 0.639 4.977 4.340 -0.002 0.000 0.273 15 L C -0.002 176.800 176.870 -0.113 0.000 1.013 15 L CA -1.094 53.695 54.840 -0.084 0.000 0.816 15 L CB 1.793 43.805 42.059 -0.080 0.000 1.278 15 L HN 0.477 nan 8.230 nan 0.000 0.431 16 E N 2.090 122.242 120.200 -0.081 0.000 2.113 16 E HA 0.503 4.852 4.350 -0.002 0.000 0.273 16 E C -1.135 175.424 176.600 -0.068 0.000 0.924 16 E CA -0.460 55.892 56.400 -0.079 0.000 0.764 16 E CB 1.400 31.066 29.700 -0.057 0.000 1.104 16 E HN 0.358 nan 8.360 nan 0.000 0.406 17 V N 0.943 120.811 119.914 -0.077 0.000 3.040 17 V HA 0.623 4.742 4.120 -0.002 0.000 0.312 17 V C -0.157 175.902 176.094 -0.057 0.000 1.115 17 V CA -1.095 61.166 62.300 -0.064 0.000 0.998 17 V CB 1.935 33.713 31.823 -0.074 0.000 1.042 17 V HN 0.489 nan 8.190 nan 0.000 0.433 18 E N 2.228 122.402 120.200 -0.044 0.000 2.404 18 E HA 0.238 4.587 4.350 -0.002 0.000 0.261 18 E C -1.903 174.672 176.600 -0.042 0.000 1.074 18 E CA -1.741 54.636 56.400 -0.038 0.000 0.917 18 E CB 1.130 30.813 29.700 -0.028 0.000 0.965 18 E HN 0.555 nan 8.360 nan 0.000 0.433 19 P HA -0.082 nan 4.420 nan 0.000 0.216 19 P C 0.342 177.621 177.300 -0.035 0.000 1.150 19 P CA 1.271 64.347 63.100 -0.039 0.000 0.837 19 P CB 0.344 32.025 31.700 -0.031 0.000 0.786 20 S N -0.828 114.856 115.700 -0.027 0.000 2.525 20 S HA 0.136 4.604 4.470 -0.002 0.000 0.242 20 S C 0.068 174.659 174.600 -0.016 0.000 1.164 20 S CA -0.429 57.758 58.200 -0.021 0.000 1.154 20 S CB -0.621 62.568 63.200 -0.019 0.000 0.875 20 S HN 0.074 nan 8.310 nan 0.000 0.482 21 D N 3.561 123.949 120.400 -0.021 0.000 2.400 21 D HA 0.054 4.693 4.640 -0.002 0.000 0.238 21 D C 0.816 177.115 176.300 -0.002 0.000 1.157 21 D CA 0.610 54.600 54.000 -0.016 0.000 0.889 21 D CB 0.958 41.742 40.800 -0.026 0.000 1.199 21 D HN 0.372 nan 8.370 nan 0.000 0.436 22 T N 0.214 114.769 114.554 0.001 0.000 2.898 22 T HA 0.092 4.441 4.350 -0.002 0.000 0.301 22 T C 1.908 176.620 174.700 0.020 0.000 1.049 22 T CA -0.861 61.248 62.100 0.015 0.000 1.095 22 T CB 0.640 69.514 68.868 0.011 0.000 0.976 22 T HN 0.210 nan 8.240 nan 0.000 0.539 23 I N 1.200 121.796 120.570 0.043 0.000 2.286 23 I HA -0.094 4.074 4.170 -0.002 0.000 0.248 23 I C 2.420 178.546 176.117 0.016 0.000 1.115 23 I CA 1.333 62.655 61.300 0.036 0.000 1.392 23 I CB -1.573 36.469 38.000 0.069 0.000 1.065 23 I HN 0.755 nan 8.210 nan 0.000 0.418 24 E N 0.942 121.153 120.200 0.018 0.000 2.085 24 E HA -0.197 4.151 4.350 -0.002 0.000 0.194 24 E C 1.975 178.576 176.600 0.002 0.000 0.994 24 E CA 1.446 57.852 56.400 0.010 0.000 0.801 24 E CB -0.363 29.343 29.700 0.010 0.000 0.743 24 E HN 0.562 nan 8.360 nan 0.000 0.453 25 N N -0.249 118.451 118.700 -0.001 0.000 2.166 25 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 25 N C 1.695 177.197 175.510 -0.013 0.000 1.019 25 N CA 0.960 54.006 53.050 -0.007 0.000 0.856 25 N CB 0.091 38.572 38.487 -0.010 0.000 0.993 25 N HN -0.038 nan 8.380 nan 0.000 0.426 26 V N 1.728 121.632 119.914 -0.016 0.000 2.295 26 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 26 V C 2.012 178.094 176.094 -0.019 0.000 1.049 26 V CA 1.657 63.942 62.300 -0.025 0.000 1.024 26 V CB -0.377 31.426 31.823 -0.033 0.000 0.648 26 V HN 0.280 nan 8.190 nan 0.000 0.447 27 K N 0.183 120.575 120.400 -0.012 0.000 2.147 27 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 27 K C 2.282 178.878 176.600 -0.007 0.000 1.049 27 K CA 1.327 57.609 56.287 -0.008 0.000 0.936 27 K CB -0.386 32.112 32.500 -0.003 0.000 0.722 27 K HN 0.485 nan 8.250 nan 0.000 0.446 28 A N 1.873 124.689 122.820 -0.007 0.000 1.933 28 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 28 A C 1.851 179.430 177.584 -0.008 0.000 1.175 28 A CA 1.502 53.536 52.037 -0.006 0.000 0.628 28 A CB -0.231 18.766 19.000 -0.006 0.000 0.814 28 A HN 0.188 nan 8.150 nan 0.000 0.444 29 K N -0.440 119.952 120.400 -0.013 0.000 2.057 29 K HA 0.031 4.350 4.320 -0.002 0.000 0.206 29 K C 1.735 178.327 176.600 -0.012 0.000 1.050 29 K CA 1.365 57.644 56.287 -0.015 0.000 0.935 29 K CB -0.316 32.171 32.500 -0.022 0.000 0.715 29 K HN 0.515 nan 8.250 nan 0.000 0.439 30 I N 1.318 121.881 120.570 -0.012 0.000 2.286 30 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 30 I C 2.811 178.926 176.117 -0.004 0.000 1.115 30 I CA 1.240 62.535 61.300 -0.008 0.000 1.392 30 I CB -0.243 37.752 38.000 -0.008 0.000 1.065 30 I HN 0.285 nan 8.210 nan 0.000 0.418 31 Q N 0.980 120.778 119.800 -0.004 0.000 2.096 31 Q HA -0.263 4.075 4.340 -0.002 0.000 0.204 31 Q C 1.684 177.683 176.000 -0.002 0.000 0.982 31 Q CA 2.039 57.841 55.803 -0.002 0.000 0.850 31 Q CB 0.048 28.785 28.738 -0.001 0.000 0.901 31 Q HN 0.422 nan 8.270 nan 0.000 0.422 32 D N 0.132 120.530 120.400 -0.003 0.000 2.117 32 D HA -0.140 4.498 4.640 -0.002 0.000 0.197 32 D C 1.629 177.928 176.300 -0.002 0.000 0.987 32 D CA 1.209 55.207 54.000 -0.003 0.000 0.829 32 D CB -0.036 40.762 40.800 -0.005 0.000 0.961 32 D HN 0.238 nan 8.370 nan 0.000 0.460 33 K N -0.034 120.365 120.400 -0.002 0.000 2.116 33 K HA -0.034 4.285 4.320 -0.002 0.000 0.203 33 K C 1.514 178.116 176.600 0.002 0.000 1.052 33 K CA 0.863 57.150 56.287 -0.000 0.000 0.952 33 K CB 0.441 32.941 32.500 -0.001 0.000 0.729 33 K HN -0.115 nan 8.250 nan 0.000 0.446 34 E N -1.559 118.642 120.200 0.002 0.000 2.434 34 E HA 0.099 4.448 4.350 -0.002 0.000 0.207 34 E C 0.825 177.427 176.600 0.003 0.000 0.929 34 E CA 0.766 57.168 56.400 0.004 0.000 1.001 34 E CB 1.493 31.196 29.700 0.004 0.000 1.016 34 E HN 0.490 nan 8.360 nan 0.000 0.502 35 G N 1.804 110.605 108.800 0.002 0.000 2.175 35 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 35 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 35 G C 0.388 175.289 174.900 0.003 0.000 0.982 35 G CA 0.207 45.308 45.100 0.002 0.000 0.641 35 G HN 0.216 nan 8.290 nan 0.000 0.527 36 I N 2.614 123.185 120.570 0.003 0.000 2.452 36 I HA 0.264 4.433 4.170 -0.002 0.000 0.287 36 I C -1.828 174.290 176.117 0.003 0.000 1.079 36 I CA -2.056 59.247 61.300 0.004 0.000 1.387 36 I CB 1.000 39.003 38.000 0.005 0.000 1.404 36 I HN -0.126 nan 8.210 nan 0.000 0.522 37 P HA 0.041 nan 4.420 nan 0.000 0.265 37 P C -2.028 175.274 177.300 0.003 0.000 1.193 37 P CA -0.887 62.215 63.100 0.003 0.000 0.765 37 P CB 0.144 31.846 31.700 0.003 0.000 0.823 38 P HA -0.218 nan 4.420 nan 0.000 0.216 38 P C 1.165 178.468 177.300 0.005 0.000 1.150 38 P CA 1.413 64.515 63.100 0.003 0.000 0.843 38 P CB -0.126 31.576 31.700 0.003 0.000 0.787 39 D N -0.778 119.625 120.400 0.005 0.000 2.309 39 D HA -0.164 4.475 4.640 -0.002 0.000 0.212 39 D C 1.440 177.744 176.300 0.006 0.000 0.968 39 D CA 0.904 54.908 54.000 0.006 0.000 0.882 39 D CB 0.133 40.936 40.800 0.006 0.000 0.918 39 D HN 0.303 nan 8.370 nan 0.000 0.503 40 Q N -0.381 119.423 119.800 0.006 0.000 2.356 40 Q HA 0.094 4.433 4.340 -0.002 0.000 0.205 40 Q C 0.166 176.170 176.000 0.007 0.000 0.901 40 Q CA -0.012 55.795 55.803 0.006 0.000 0.938 40 Q CB 0.689 29.431 28.738 0.006 0.000 1.081 40 Q HN 0.300 nan 8.270 nan 0.000 0.517 41 Q N 1.049 120.852 119.800 0.006 0.000 2.286 41 Q HA 0.262 4.601 4.340 -0.002 0.000 0.257 41 Q C -0.517 175.487 176.000 0.007 0.000 0.941 41 Q CA 0.044 55.850 55.803 0.006 0.000 0.912 41 Q CB 0.871 29.611 28.738 0.003 0.000 1.192 41 Q HN -0.133 nan 8.270 nan 0.000 0.410 42 R N 2.686 123.192 120.500 0.010 0.000 2.476 42 R HA 0.496 4.834 4.340 -0.002 0.000 0.305 42 R C -1.160 175.148 176.300 0.013 0.000 0.965 42 R CA -0.543 55.562 56.100 0.008 0.000 0.867 42 R CB 1.050 31.356 30.300 0.011 0.000 1.176 42 R HN 0.591 nan 8.270 nan 0.000 0.447 43 L N 4.270 125.494 121.223 0.001 0.000 2.322 43 L HA 0.543 4.882 4.340 -0.002 0.000 0.281 43 L C -0.274 176.603 176.870 0.010 0.000 1.014 43 L CA -0.883 53.962 54.840 0.009 0.000 0.815 43 L CB 1.538 43.583 42.059 -0.023 0.000 1.247 43 L HN 0.282 nan 8.230 nan 0.000 0.421 44 I N 3.280 123.894 120.570 0.074 0.000 2.441 44 I HA 0.451 4.620 4.170 -0.002 0.000 0.295 44 I C -0.713 175.526 176.117 0.204 0.000 0.994 44 I CA -0.505 60.844 61.300 0.082 0.000 1.144 44 I CB 1.529 39.566 38.000 0.060 0.000 1.314 44 I HN 0.365 nan 8.210 nan 0.000 0.445 45 F N 4.555 124.482 119.950 -0.039 0.000 2.588 45 F HA 0.639 5.167 4.527 0.003 0.000 0.314 45 F C 0.513 176.318 175.800 0.008 0.000 1.134 45 F CA -0.476 57.528 58.000 0.006 0.000 0.961 45 F CB 1.804 40.783 39.000 -0.036 0.000 1.239 45 F HN 0.709 nan 8.300 nan 0.000 0.448 46 A N 3.606 125.998 122.820 -0.712 0.000 2.745 46 A HA 0.160 4.479 4.320 -0.002 0.000 0.296 46 A C 1.612 179.081 177.584 -0.193 0.000 1.500 46 A CA 1.556 53.285 52.037 -0.512 0.000 0.766 46 A CB -2.223 16.467 19.000 -0.517 0.000 1.030 46 A HN 2.769 nan 8.150 nan 0.000 0.489 47 G N -2.382 106.331 108.800 -0.145 0.000 2.168 47 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.263 47 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.263 47 G C 0.042 174.922 174.900 -0.033 0.000 0.977 47 G CA 1.131 46.183 45.100 -0.079 0.000 0.659 47 G HN 1.110 nan 8.290 nan 0.000 0.533 48 K N -0.015 120.376 120.400 -0.014 0.000 2.371 48 K HA 0.459 4.778 4.320 -0.002 0.000 0.251 48 K C -0.012 176.575 176.600 -0.021 0.000 0.934 48 K CA -0.788 55.508 56.287 0.015 0.000 0.798 48 K CB 1.860 34.410 32.500 0.084 0.000 1.204 48 K HN 0.365 nan 8.250 nan 0.000 0.427 49 Q N 2.759 122.550 119.800 -0.015 0.000 2.304 49 Q HA 0.259 4.597 4.340 -0.002 0.000 0.260 49 Q C -0.613 175.322 176.000 -0.107 0.000 0.965 49 Q CA -0.335 55.444 55.803 -0.040 0.000 0.898 49 Q CB 0.607 29.341 28.738 -0.006 0.000 1.196 49 Q HN 0.443 nan 8.270 nan 0.000 0.402 50 L N 3.548 124.652 121.223 -0.198 0.000 2.371 50 L HA 0.309 4.648 4.340 -0.002 0.000 0.272 50 L C 0.194 177.034 176.870 -0.050 0.000 1.124 50 L CA -0.399 54.234 54.840 -0.345 0.000 0.816 50 L CB 0.780 42.609 42.059 -0.383 0.000 1.129 50 L HN 0.616 nan 8.230 nan 0.000 0.448 51 E N 1.519 121.791 120.200 0.121 0.000 2.207 51 E HA 0.255 4.604 4.350 -0.002 0.000 0.270 51 E C -1.092 175.579 176.600 0.118 0.000 0.927 51 E CA -0.838 55.640 56.400 0.129 0.000 0.799 51 E CB 1.771 31.570 29.700 0.166 0.000 1.172 51 E HN 0.396 nan 8.360 nan 0.000 0.404 52 D N 0.171 120.613 120.400 0.070 0.000 2.423 52 D HA 0.224 4.863 4.640 -0.002 0.000 0.238 52 D C 1.260 177.594 176.300 0.057 0.000 1.142 52 D CA 1.284 55.317 54.000 0.055 0.000 0.884 52 D CB 0.694 41.515 40.800 0.035 0.000 1.199 52 D HN 0.715 nan 8.370 nan 0.000 0.438 53 G N 0.946 109.774 108.800 0.046 0.000 2.195 53 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.246 53 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.246 53 G C 0.562 175.481 174.900 0.033 0.000 0.984 53 G CA 0.093 45.213 45.100 0.033 0.000 0.633 53 G HN 0.473 nan 8.290 nan 0.000 0.525 54 R N 0.332 120.870 120.500 0.063 0.000 2.797 54 R HA 0.832 5.171 4.340 -0.002 0.000 0.251 54 R C 0.799 177.139 176.300 0.067 0.000 1.107 54 R CA 0.265 56.394 56.100 0.048 0.000 1.084 54 R CB 0.882 31.235 30.300 0.090 0.000 1.205 54 R HN 0.433 nan 8.270 nan 0.000 0.515 55 T N -2.824 111.749 114.554 0.031 0.000 2.910 55 T HA 0.366 4.715 4.350 -0.002 0.000 0.287 55 T C 1.190 175.948 174.700 0.095 0.000 1.050 55 T CA -0.898 61.228 62.100 0.044 0.000 1.011 55 T CB 0.732 69.600 68.868 0.000 0.000 1.195 55 T HN 0.328 nan 8.240 nan 0.000 0.540 56 L N 0.578 121.842 121.223 0.068 0.000 2.127 56 L HA -0.092 4.247 4.340 -0.002 0.000 0.211 56 L C 2.941 179.844 176.870 0.055 0.000 1.089 56 L CA 1.225 56.108 54.840 0.073 0.000 0.757 56 L CB -0.709 41.336 42.059 -0.024 0.000 0.899 56 L HN 0.733 nan 8.230 nan 0.000 0.434 57 S N -0.615 115.086 115.700 0.002 0.000 2.402 57 S HA -0.170 4.299 4.470 -0.002 0.000 0.229 57 S C 1.496 176.059 174.600 -0.063 0.000 1.021 57 S CA 0.965 59.153 58.200 -0.020 0.000 0.974 57 S CB -0.263 62.919 63.200 -0.029 0.000 0.800 57 S HN 0.449 nan 8.310 nan 0.000 0.484 58 D N 0.256 120.562 120.400 -0.157 0.000 2.228 58 D HA -0.112 4.527 4.640 -0.002 0.000 0.203 58 D C 0.632 176.657 176.300 -0.458 0.000 0.988 58 D CA 1.183 54.959 54.000 -0.372 0.000 0.864 58 D CB -0.059 40.380 40.800 -0.602 0.000 0.928 58 D HN 0.558 nan 8.370 nan 0.000 0.469 59 Y N -0.142 120.183 120.300 0.043 0.000 2.507 59 Y HA 0.136 4.684 4.550 -0.004 0.000 0.254 59 Y C 0.412 176.400 175.900 0.147 0.000 1.171 59 Y CA -0.504 57.661 58.100 0.109 0.000 1.238 59 Y CB 0.241 38.775 38.460 0.123 0.000 1.148 59 Y HN -0.197 nan 8.280 nan 0.000 0.525 60 N N 0.507 119.301 118.700 0.157 0.000 2.747 60 N HA -0.213 4.526 4.740 -0.002 0.000 0.249 60 N C -0.593 174.985 175.510 0.115 0.000 1.107 60 N CA 0.779 53.914 53.050 0.142 0.000 0.707 60 N CB -1.775 36.828 38.487 0.194 0.000 1.054 60 N HN 0.399 nan 8.380 nan 0.000 0.555 61 I N 1.016 121.563 120.570 -0.039 0.000 2.441 61 I HA 0.058 4.227 4.170 -0.002 0.000 0.287 61 I C 0.962 177.000 176.117 -0.131 0.000 1.049 61 I CA 0.289 61.421 61.300 -0.280 0.000 1.381 61 I CB 0.701 38.428 38.000 -0.455 0.000 1.409 61 I HN 0.049 nan 8.210 nan 0.000 0.523 62 Q N 4.240 123.977 119.800 -0.106 0.000 2.991 62 Q HA 0.354 4.693 4.340 -0.002 0.000 0.322 62 Q C -0.791 175.166 176.000 -0.072 0.000 0.978 62 Q CA -1.238 54.531 55.803 -0.057 0.000 0.787 62 Q CB 1.493 30.230 28.738 -0.003 0.000 1.492 62 Q HN 0.396 nan 8.270 nan 0.000 0.498 63 K N 1.107 121.474 120.400 -0.055 0.000 2.491 63 K HA -0.149 4.170 4.320 -0.002 0.000 0.279 63 K C -0.594 175.972 176.600 -0.056 0.000 1.026 63 K CA 1.055 57.297 56.287 -0.075 0.000 1.070 63 K CB 0.059 32.531 32.500 -0.046 0.000 0.887 63 K HN 0.631 nan 8.250 nan 0.000 0.481 64 E N 0.720 120.831 120.200 -0.148 0.000 3.286 64 E HA -0.202 4.146 4.350 -0.002 0.000 0.292 64 E C -0.782 175.896 176.600 0.130 0.000 0.928 64 E CA 0.665 57.020 56.400 -0.076 0.000 0.982 64 E CB -1.249 28.534 29.700 0.139 0.000 1.500 64 E HN 0.661 nan 8.360 nan 0.000 0.441 65 S N 0.524 116.245 115.700 0.035 0.000 2.573 65 S HA 0.204 4.673 4.470 -0.002 0.000 0.277 65 S C 0.320 175.030 174.600 0.183 0.000 1.346 65 S CA 0.155 58.427 58.200 0.120 0.000 1.034 65 S CB 1.157 64.289 63.200 -0.114 0.000 0.879 65 S HN 0.156 nan 8.310 nan 0.000 0.528 66 T N 3.198 117.934 114.554 0.303 0.000 2.786 66 T HA 0.471 4.820 4.350 -0.002 0.000 0.283 66 T C -0.228 174.606 174.700 0.223 0.000 0.992 66 T CA -0.481 61.758 62.100 0.231 0.000 0.954 66 T CB 0.305 69.270 68.868 0.161 0.000 0.934 66 T HN 0.324 nan 8.240 nan 0.000 0.440 67 L N 3.269 124.531 121.223 0.065 0.000 2.375 67 L HA 0.543 4.882 4.340 -0.002 0.000 0.268 67 L C 0.286 177.077 176.870 -0.132 0.000 1.058 67 L CA -1.092 53.800 54.840 0.087 0.000 0.803 67 L CB 0.893 42.961 42.059 0.015 0.000 1.212 67 L HN 0.540 nan 8.230 nan 0.000 0.451 68 H N 2.724 121.848 119.070 0.091 0.000 2.505 68 H HA 0.382 4.936 4.556 -0.002 0.000 0.338 68 H C -0.704 174.642 175.328 0.031 0.000 1.057 68 H CA -0.618 55.462 56.048 0.054 0.000 1.202 68 H CB 2.300 32.087 29.762 0.042 0.000 1.466 68 H HN 0.350 nan 8.280 nan 0.000 0.499 69 L N 4.085 125.366 121.223 0.095 0.000 2.331 69 L HA 0.262 4.601 4.340 -0.002 0.000 0.278 69 L C 0.257 177.169 176.870 0.070 0.000 1.106 69 L CA -0.480 54.398 54.840 0.063 0.000 0.824 69 L CB 0.889 42.969 42.059 0.035 0.000 1.142 69 L HN 0.378 nan 8.230 nan 0.000 0.443 70 V N 1.794 121.738 119.914 0.050 0.000 3.130 70 V HA 0.539 4.657 4.120 -0.002 0.000 0.310 70 V C -0.333 175.775 176.094 0.023 0.000 1.158 70 V CA -1.150 61.173 62.300 0.037 0.000 1.029 70 V CB 1.905 33.747 31.823 0.031 0.000 1.057 70 V HN 0.535 nan 8.190 nan 0.000 0.436 71 L N 0.976 122.209 121.223 0.017 0.000 2.453 71 L HA 0.538 4.876 4.340 -0.002 0.000 0.261 71 L C 0.568 177.444 176.870 0.009 0.000 1.179 71 L CA -0.596 54.251 54.840 0.012 0.000 0.813 71 L CB 0.439 42.504 42.059 0.010 0.000 1.110 71 L HN 0.665 nan 8.230 nan 0.000 0.466 72 R N 1.617 122.122 120.500 0.008 0.000 2.522 72 R HA 0.267 4.606 4.340 -0.002 0.000 0.284 72 R C -0.697 175.606 176.300 0.005 0.000 1.032 72 R CA 0.176 56.280 56.100 0.007 0.000 1.049 72 R CB -0.043 30.261 30.300 0.007 0.000 0.956 72 R HN 0.365 nan 8.270 nan 0.000 0.422 73 L N 3.479 124.704 121.223 0.004 0.000 2.375 73 L HA 0.399 4.738 4.340 -0.002 0.000 0.271 73 L C 0.545 177.417 176.870 0.003 0.000 1.107 73 L CA -0.988 53.854 54.840 0.003 0.000 0.806 73 L CB 0.736 42.796 42.059 0.001 0.000 1.146 73 L HN 0.340 nan 8.230 nan 0.000 0.447 74 R N 2.054 122.555 120.500 0.002 0.000 2.458 74 R HA 0.180 4.519 4.340 -0.002 0.000 0.303 74 R C 0.981 177.282 176.300 0.002 0.000 1.013 74 R CA 0.684 56.785 56.100 0.002 0.000 1.026 74 R CB -0.262 30.040 30.300 0.002 0.000 0.948 74 R HN 0.998 nan 8.270 nan 0.000 0.417 75 G N 1.496 110.298 108.800 0.003 0.000 2.175 75 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.244 75 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.244 75 G C 0.453 175.356 174.900 0.005 0.000 0.982 75 G CA -0.082 45.020 45.100 0.004 0.000 0.641 75 G HN 0.891 nan 8.290 nan 0.000 0.527 76 G N -0.332 108.471 108.800 0.005 0.000 2.552 76 G HA2 0.644 4.603 3.960 -0.002 0.000 0.324 76 G HA3 0.644 4.603 3.960 -0.002 0.000 0.324 76 G C -0.387 174.518 174.900 0.008 0.000 1.217 76 G CA 0.456 45.560 45.100 0.006 0.000 0.989 76 G HN 0.564 nan 8.290 nan 0.000 0.490 77 D N 0.000 120.406 120.400 0.010 0.000 0.000 77 D HA 0.000 4.639 4.640 -0.002 0.000 0.000 77 D CA 0.000 54.006 54.000 0.011 0.000 0.000 77 D CB 0.000 40.808 40.800 0.013 0.000 0.000 77 D HN 0.000 nan 8.370 nan 0.000 0.000