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 2d8d_1_B DATA FIRST_RESID 3 DATA SEQUENCE ERIQALRKEV DRVNREILRL LSERGRLVQE IGRLQTELGL PHYDPKREEE DATA SEQUENCE MLAYLTAENP GPFPDETIRK LFKEIFKASL DLE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 4 R N 0.071 120.570 120.500 -0.002 0.000 2.073 4 R HA 0.166 4.500 4.340 -0.010 0.000 0.229 4 R C 2.289 178.587 176.300 -0.002 0.000 1.120 4 R CA 1.821 57.920 56.100 -0.002 0.000 0.967 4 R CB -0.350 29.948 30.300 -0.003 0.000 0.862 4 R HN 0.393 nan 8.270 nan 0.000 0.436 5 I N 1.037 121.606 120.570 -0.002 0.000 2.252 5 I HA -0.285 3.879 4.170 -0.010 0.000 0.245 5 I C 2.342 178.458 176.117 -0.001 0.000 1.102 5 I CA 1.374 62.673 61.300 -0.002 0.000 1.385 5 I CB -0.306 37.693 38.000 -0.002 0.000 1.064 5 I HN 0.256 nan 8.210 nan 0.000 0.414 6 Q N 0.673 120.472 119.800 -0.001 0.000 2.084 6 Q HA -0.208 4.126 4.340 -0.010 0.000 0.202 6 Q C 2.497 178.497 176.000 0.000 0.000 0.978 6 Q CA 1.816 57.619 55.803 -0.000 0.000 0.844 6 Q CB -0.301 28.437 28.738 -0.000 0.000 0.898 6 Q HN 0.581 nan 8.270 nan 0.000 0.426 7 A N 0.957 123.777 122.820 -0.000 0.000 1.902 7 A HA -0.151 4.163 4.320 -0.010 0.000 0.217 7 A C 2.098 179.683 177.584 0.001 0.000 1.181 7 A CA 1.083 53.121 52.037 0.000 0.000 0.623 7 A CB -0.652 18.348 19.000 0.000 0.000 0.818 7 A HN 0.272 nan 8.150 nan 0.000 0.443 8 L N -1.211 120.012 121.223 -0.000 0.000 2.093 8 L HA -0.161 4.173 4.340 -0.010 0.000 0.208 8 L C 2.824 179.695 176.870 0.002 0.000 1.085 8 L CA 1.285 56.125 54.840 0.000 0.000 0.755 8 L CB -0.372 41.685 42.059 -0.002 0.000 0.904 8 L HN 0.335 nan 8.230 nan 0.000 0.435 9 R N -0.356 120.145 120.500 0.002 0.000 2.096 9 R HA -0.126 4.208 4.340 -0.010 0.000 0.235 9 R C 2.270 178.573 176.300 0.004 0.000 1.127 9 R CA 0.894 56.996 56.100 0.003 0.000 0.968 9 R CB -0.097 30.204 30.300 0.002 0.000 0.861 9 R HN 0.155 nan 8.270 nan 0.000 0.440 10 K N 0.556 120.958 120.400 0.003 0.000 2.097 10 K HA -0.101 4.213 4.320 -0.010 0.000 0.205 10 K C 1.841 178.444 176.600 0.005 0.000 1.050 10 K CA 1.068 57.358 56.287 0.004 0.000 0.938 10 K CB 0.038 32.540 32.500 0.003 0.000 0.718 10 K HN 0.184 nan 8.250 nan 0.000 0.442 11 E N 0.637 120.840 120.200 0.005 0.000 2.072 11 E HA -0.098 4.246 4.350 -0.010 0.000 0.191 11 E C 2.190 178.796 176.600 0.010 0.000 0.985 11 E CA 0.643 57.047 56.400 0.007 0.000 0.801 11 E CB -0.335 29.369 29.700 0.006 0.000 0.750 11 E HN -0.014 nan 8.360 nan 0.000 0.452 12 V N 2.314 122.233 119.914 0.009 0.000 2.407 12 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 12 V C 1.798 177.899 176.094 0.011 0.000 1.055 12 V CA 1.908 64.215 62.300 0.013 0.000 1.049 12 V CB -0.468 31.362 31.823 0.012 0.000 0.662 12 V HN 0.118 nan 8.190 nan 0.000 0.455 13 D N -0.190 120.215 120.400 0.008 0.000 2.117 13 D HA -0.188 4.446 4.640 -0.010 0.000 0.197 13 D C 2.263 178.567 176.300 0.006 0.000 0.987 13 D CA 1.461 55.464 54.000 0.006 0.000 0.829 13 D CB -0.310 40.492 40.800 0.004 0.000 0.961 13 D HN 0.379 nan 8.370 nan 0.000 0.460 14 R N 0.837 121.342 120.500 0.008 0.000 2.083 14 R HA -0.118 4.216 4.340 -0.010 0.000 0.237 14 R C 2.114 178.421 176.300 0.011 0.000 1.137 14 R CA 1.175 57.281 56.100 0.009 0.000 0.951 14 R CB -0.309 29.997 30.300 0.009 0.000 0.851 14 R HN 0.017 nan 8.270 nan 0.000 0.434 15 V N 1.976 121.899 119.914 0.014 0.000 2.343 15 V HA -0.234 3.880 4.120 -0.010 0.000 0.247 15 V C 1.932 178.034 176.094 0.014 0.000 1.051 15 V CA 1.906 64.217 62.300 0.019 0.000 1.036 15 V CB -0.681 31.157 31.823 0.026 0.000 0.654 15 V HN 0.425 nan 8.190 nan 0.000 0.451 16 N N 0.437 119.143 118.700 0.010 0.000 2.069 16 N HA -0.161 4.573 4.740 -0.010 0.000 0.191 16 N C 1.981 177.490 175.510 -0.001 0.000 1.031 16 N CA 1.495 54.546 53.050 0.002 0.000 0.852 16 N CB -0.367 38.120 38.487 0.000 0.000 1.018 16 N HN 0.463 nan 8.380 nan 0.000 0.423 17 R N 0.897 121.398 120.500 0.002 0.000 2.096 17 R HA -0.031 4.303 4.340 -0.010 0.000 0.235 17 R C 1.940 178.243 176.300 0.004 0.000 1.127 17 R CA 0.993 57.095 56.100 0.002 0.000 0.968 17 R CB -0.108 30.194 30.300 0.004 0.000 0.861 17 R HN 0.447 nan 8.270 nan 0.000 0.440 18 E N 0.492 120.698 120.200 0.008 0.000 2.072 18 E HA -0.157 4.187 4.350 -0.010 0.000 0.191 18 E C 2.006 178.613 176.600 0.011 0.000 0.985 18 E CA 0.977 57.385 56.400 0.013 0.000 0.801 18 E CB -0.056 29.655 29.700 0.018 0.000 0.750 18 E HN 0.331 nan 8.360 nan 0.000 0.452 19 I N 0.869 121.442 120.570 0.005 0.000 2.226 19 I HA -0.253 3.911 4.170 -0.010 0.000 0.245 19 I C 2.470 178.579 176.117 -0.013 0.000 1.100 19 I CA 0.502 61.798 61.300 -0.007 0.000 1.374 19 I CB -0.133 37.853 38.000 -0.023 0.000 1.057 19 I HN 0.143 nan 8.210 nan 0.000 0.413 20 L N 1.074 122.290 121.223 -0.011 0.000 2.046 20 L HA -0.209 4.125 4.340 -0.010 0.000 0.208 20 L C 2.612 179.481 176.870 -0.002 0.000 1.077 20 L CA 1.804 56.637 54.840 -0.011 0.000 0.747 20 L CB -0.694 41.359 42.059 -0.010 0.000 0.896 20 L HN 0.097 nan 8.230 nan 0.000 0.432 21 R N -0.973 119.529 120.500 0.004 0.000 2.081 21 R HA -0.129 4.205 4.340 -0.010 0.000 0.235 21 R C 2.133 178.442 176.300 0.016 0.000 1.131 21 R CA 1.461 57.567 56.100 0.010 0.000 0.960 21 R CB -0.179 30.128 30.300 0.012 0.000 0.856 21 R HN 0.363 nan 8.270 nan 0.000 0.436 22 L N 0.886 122.120 121.223 0.020 0.000 2.056 22 L HA -0.144 4.190 4.340 -0.010 0.000 0.207 22 L C 2.388 179.278 176.870 0.034 0.000 1.078 22 L CA 1.403 56.263 54.840 0.033 0.000 0.749 22 L CB -0.963 41.121 42.059 0.042 0.000 0.901 22 L HN 0.347 nan 8.230 nan 0.000 0.433 23 L N -0.904 120.327 121.223 0.014 0.000 2.046 23 L HA -0.204 4.130 4.340 -0.010 0.000 0.208 23 L C 2.615 179.495 176.870 0.018 0.000 1.077 23 L CA 1.024 55.869 54.840 0.009 0.000 0.747 23 L CB -0.403 41.643 42.059 -0.022 0.000 0.896 23 L HN 0.214 nan 8.230 nan 0.000 0.432 24 S N -0.745 114.962 115.700 0.012 0.000 2.383 24 S HA -0.222 4.242 4.470 -0.010 0.000 0.227 24 S C 1.861 176.473 174.600 0.020 0.000 1.026 24 S CA 1.268 59.475 58.200 0.013 0.000 0.981 24 S CB -0.147 63.057 63.200 0.008 0.000 0.818 24 S HN 0.420 nan 8.310 nan 0.000 0.472 25 E N 1.310 121.526 120.200 0.026 0.000 2.077 25 E HA -0.166 4.178 4.350 -0.010 0.000 0.193 25 E C 2.314 178.938 176.600 0.040 0.000 0.989 25 E CA 0.764 57.182 56.400 0.031 0.000 0.800 25 E CB -0.052 29.668 29.700 0.034 0.000 0.746 25 E HN 0.322 nan 8.360 nan 0.000 0.452 26 R N -0.266 120.266 120.500 0.054 0.000 2.096 26 R HA -0.113 4.221 4.340 -0.010 0.000 0.235 26 R C 2.336 178.671 176.300 0.058 0.000 1.127 26 R CA 1.468 57.612 56.100 0.073 0.000 0.968 26 R CB -0.481 29.883 30.300 0.106 0.000 0.861 26 R HN 0.265 nan 8.270 nan 0.000 0.440 27 G N 0.533 109.359 108.800 0.043 0.000 2.418 27 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.217 27 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.217 27 G C 1.390 176.302 174.900 0.020 0.000 1.158 27 G CA 0.517 45.634 45.100 0.030 0.000 0.771 27 G HN 0.314 nan 8.290 nan 0.000 0.545 28 R N -0.277 120.234 120.500 0.019 0.000 2.092 28 R HA 0.106 4.440 4.340 -0.010 0.000 0.231 28 R C 2.614 178.923 176.300 0.015 0.000 1.119 28 R CA 0.681 56.789 56.100 0.014 0.000 0.970 28 R CB -0.432 29.877 30.300 0.014 0.000 0.864 28 R HN 0.335 nan 8.270 nan 0.000 0.440 29 L N 0.610 121.847 121.223 0.024 0.000 2.027 29 L HA -0.155 4.179 4.340 -0.010 0.000 0.206 29 L C 2.526 179.407 176.870 0.019 0.000 1.074 29 L CA 1.110 55.965 54.840 0.024 0.000 0.745 29 L CB -0.581 41.499 42.059 0.035 0.000 0.898 29 L HN 0.106 nan 8.230 nan 0.000 0.433 30 V N -3.385 116.541 119.914 0.021 0.000 2.626 30 V HA -0.236 3.878 4.120 -0.010 0.000 0.252 30 V C 2.151 178.236 176.094 -0.016 0.000 1.067 30 V CA 1.253 63.557 62.300 0.007 0.000 1.081 30 V CB -0.856 30.977 31.823 0.017 0.000 0.686 30 V HN 0.475 nan 8.190 nan 0.000 0.468 31 Q N 0.384 120.177 119.800 -0.013 0.000 2.084 31 Q HA -0.221 4.113 4.340 -0.010 0.000 0.202 31 Q C 2.409 178.401 176.000 -0.013 0.000 0.978 31 Q CA 2.065 57.853 55.803 -0.024 0.000 0.844 31 Q CB -0.188 28.542 28.738 -0.013 0.000 0.898 31 Q HN 0.809 nan 8.270 nan 0.000 0.426 32 E N 0.616 120.816 120.200 0.001 0.000 2.072 32 E HA -0.173 4.171 4.350 -0.010 0.000 0.191 32 E C 1.920 178.530 176.600 0.015 0.000 0.985 32 E CA 0.709 57.115 56.400 0.009 0.000 0.801 32 E CB 0.026 29.733 29.700 0.012 0.000 0.750 32 E HN 0.314 nan 8.360 nan 0.000 0.452 33 I N 0.338 120.917 120.570 0.014 0.000 2.226 33 I HA -0.191 3.973 4.170 -0.010 0.000 0.245 33 I C 2.497 178.642 176.117 0.048 0.000 1.100 33 I CA 1.151 62.466 61.300 0.026 0.000 1.374 33 I CB -0.489 37.524 38.000 0.020 0.000 1.057 33 I HN 0.224 nan 8.210 nan 0.000 0.413 34 G N 0.708 109.514 108.800 0.009 0.000 2.442 34 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.219 34 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.219 34 G C 1.798 176.770 174.900 0.119 0.000 1.141 34 G CA 0.351 45.445 45.100 -0.011 0.000 0.763 34 G HN 0.181 nan 8.290 nan 0.000 0.554 35 R N -0.014 120.521 120.500 0.058 0.000 2.081 35 R HA 0.091 4.425 4.340 -0.010 0.000 0.235 35 R C 2.650 178.993 176.300 0.072 0.000 1.131 35 R CA 0.584 56.723 56.100 0.066 0.000 0.960 35 R CB -0.842 29.478 30.300 0.034 0.000 0.856 35 R HN 0.396 nan 8.270 nan 0.000 0.436 36 L N 0.797 122.057 121.223 0.060 0.000 2.056 36 L HA -0.184 4.150 4.340 -0.010 0.000 0.207 36 L C 2.591 179.494 176.870 0.055 0.000 1.078 36 L CA 1.349 56.217 54.840 0.047 0.000 0.749 36 L CB -0.408 41.672 42.059 0.035 0.000 0.901 36 L HN 0.209 nan 8.230 nan 0.000 0.433 37 Q N -0.792 119.063 119.800 0.091 0.000 2.084 37 Q HA -0.178 4.156 4.340 -0.010 0.000 0.202 37 Q C 2.181 178.194 176.000 0.022 0.000 0.978 37 Q CA 1.986 57.831 55.803 0.070 0.000 0.844 37 Q CB -0.248 28.580 28.738 0.149 0.000 0.898 37 Q HN 0.450 nan 8.270 nan 0.000 0.426 38 T N 0.836 115.446 114.554 0.093 0.000 2.708 38 T HA -0.195 4.149 4.350 -0.010 0.000 0.266 38 T C 1.640 176.350 174.700 0.016 0.000 1.037 38 T CA 1.435 63.559 62.100 0.041 0.000 1.146 38 T CB -0.154 68.785 68.868 0.120 0.000 0.865 38 T HN 0.348 nan 8.240 nan 0.000 0.435 39 E N 0.292 120.509 120.200 0.029 0.000 2.204 39 E HA -0.005 4.339 4.350 -0.010 0.000 0.194 39 E C 1.677 178.280 176.600 0.005 0.000 0.989 39 E CA 0.575 56.984 56.400 0.016 0.000 0.824 39 E CB -0.057 29.654 29.700 0.020 0.000 0.756 39 E HN 0.439 nan 8.360 nan 0.000 0.477 40 L N -0.663 120.562 121.223 0.003 0.000 2.592 40 L HA 0.214 4.548 4.340 -0.010 0.000 0.227 40 L C 1.177 178.037 176.870 -0.017 0.000 1.127 40 L CA 0.311 55.148 54.840 -0.005 0.000 0.884 40 L CB 0.292 42.350 42.059 -0.001 0.000 1.065 40 L HN 0.281 nan 8.230 nan 0.000 0.457 41 G N 1.159 109.942 108.800 -0.028 0.000 2.246 41 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.273 41 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.273 41 G C -0.078 174.788 174.900 -0.056 0.000 1.055 41 G CA 0.021 45.095 45.100 -0.042 0.000 0.851 41 G HN 0.241 nan 8.290 nan 0.000 0.500 42 L N 0.479 121.660 121.223 -0.071 0.000 2.334 42 L HA 0.627 4.961 4.340 -0.010 0.000 0.270 42 L C -1.370 175.419 176.870 -0.135 0.000 1.018 42 L CA -2.468 52.329 54.840 -0.072 0.000 0.811 42 L CB 1.626 43.663 42.059 -0.037 0.000 1.271 42 L HN -0.007 nan 8.230 nan 0.000 0.443 43 P HA 0.131 nan 4.420 nan 0.000 0.274 43 P C -0.411 176.859 177.300 -0.049 0.000 1.237 43 P CA -0.143 62.895 63.100 -0.104 0.000 0.793 43 P CB 1.044 32.726 31.700 -0.029 0.000 0.977 44 H N -0.574 118.530 119.070 0.056 0.000 2.451 44 H HA 0.023 4.573 4.556 -0.010 0.000 0.294 44 H C 0.309 175.697 175.328 0.101 0.000 1.028 44 H CA 0.066 56.151 56.048 0.062 0.000 1.349 44 H CB -0.008 29.792 29.762 0.064 0.000 1.444 44 H HN 0.366 nan 8.280 nan 0.000 0.538 45 Y N 2.293 122.659 120.300 0.111 0.000 2.393 45 Y HA 0.154 4.698 4.550 -0.011 0.000 0.338 45 Y C -0.715 175.195 175.900 0.017 0.000 1.029 45 Y CA -1.149 56.982 58.100 0.051 0.000 1.239 45 Y CB 0.432 38.917 38.460 0.043 0.000 1.170 45 Y HN 0.044 nan 8.280 nan 0.000 0.515 46 D N 9.429 129.619 120.400 -0.351 0.000 2.363 46 D HA 0.243 4.877 4.640 -0.010 0.000 0.258 46 D C -2.160 173.861 176.300 -0.465 0.000 1.259 46 D CA -2.007 51.750 54.000 -0.404 0.000 0.921 46 D CB 1.636 42.325 40.800 -0.185 0.000 1.201 46 D HN 0.356 nan 8.370 nan 0.000 0.524 47 P HA -0.146 nan 4.420 nan 0.000 0.220 47 P C 1.334 178.521 177.300 -0.187 0.000 1.148 47 P CA 0.648 63.532 63.100 -0.360 0.000 0.803 47 P CB 0.718 32.224 31.700 -0.323 0.000 0.782 48 K N 0.452 120.741 120.400 -0.185 0.000 2.026 48 K HA -0.186 4.128 4.320 -0.010 0.000 0.208 48 K C 2.486 179.019 176.600 -0.113 0.000 1.048 48 K CA 1.228 57.446 56.287 -0.116 0.000 0.929 48 K CB -0.200 32.240 32.500 -0.099 0.000 0.713 48 K HN -0.194 nan 8.250 nan 0.000 0.439 49 R N 1.505 121.921 120.500 -0.140 0.000 2.081 49 R HA -0.103 4.231 4.340 -0.010 0.000 0.235 49 R C 1.721 177.898 176.300 -0.204 0.000 1.131 49 R CA 2.052 58.066 56.100 -0.144 0.000 0.960 49 R CB -0.377 29.835 30.300 -0.147 0.000 0.856 49 R HN 0.360 nan 8.270 nan 0.000 0.436 50 E N 0.122 120.182 120.200 -0.233 0.000 2.077 50 E HA -0.200 4.144 4.350 -0.010 0.000 0.193 50 E C 1.941 178.468 176.600 -0.121 0.000 0.989 50 E CA 1.653 57.885 56.400 -0.280 0.000 0.800 50 E CB -0.077 29.549 29.700 -0.124 0.000 0.746 50 E HN 0.529 nan 8.360 nan 0.000 0.452 51 E N 0.563 120.720 120.200 -0.071 0.000 2.150 51 E HA -0.183 4.161 4.350 -0.010 0.000 0.193 51 E C 1.929 178.486 176.600 -0.072 0.000 0.985 51 E CA 0.849 57.226 56.400 -0.038 0.000 0.814 51 E CB 0.041 29.726 29.700 -0.026 0.000 0.752 51 E HN 0.300 nan 8.360 nan 0.000 0.466 52 E N 0.308 120.455 120.200 -0.088 0.000 2.106 52 E HA -0.154 4.190 4.350 -0.010 0.000 0.192 52 E C 2.073 178.556 176.600 -0.195 0.000 0.984 52 E CA 0.947 57.308 56.400 -0.065 0.000 0.806 52 E CB -0.039 29.655 29.700 -0.011 0.000 0.750 52 E HN 0.286 nan 8.360 nan 0.000 0.458 53 M N 0.456 119.863 119.600 -0.322 0.000 2.132 53 M HA -0.136 4.338 4.480 -0.010 0.000 0.263 53 M C 2.317 178.181 176.300 -0.727 0.000 1.065 53 M CA 1.277 56.127 55.300 -0.749 0.000 1.122 53 M CB -0.243 32.102 32.600 -0.424 0.000 1.365 53 M HN 0.123 nan 8.290 nan 0.000 0.411 54 L N -0.172 120.898 121.223 -0.254 0.000 2.131 54 L HA -0.169 4.165 4.340 -0.010 0.000 0.210 54 L C 2.834 179.586 176.870 -0.196 0.000 1.092 54 L CA 1.017 55.762 54.840 -0.158 0.000 0.759 54 L CB -0.906 41.162 42.059 0.014 0.000 0.903 54 L HN 0.302 nan 8.230 nan 0.000 0.435 55 A N 0.436 123.152 122.820 -0.174 0.000 1.873 55 A HA -0.243 4.071 4.320 -0.010 0.000 0.215 55 A C 2.171 179.730 177.584 -0.042 0.000 1.186 55 A CA 1.790 53.780 52.037 -0.078 0.000 0.616 55 A CB -0.935 18.050 19.000 -0.025 0.000 0.823 55 A HN 0.602 nan 8.150 nan 0.000 0.442 56 Y N -1.266 119.010 120.300 -0.040 0.000 2.373 56 Y HA 0.158 4.701 4.550 -0.012 0.000 0.293 56 Y C 1.761 177.620 175.900 -0.067 0.000 1.129 56 Y CA 0.768 58.841 58.100 -0.046 0.000 1.226 56 Y CB -0.511 37.921 38.460 -0.047 0.000 1.000 56 Y HN 0.120 nan 8.280 nan 0.000 0.549 57 L N 1.012 122.119 121.223 -0.193 0.000 2.093 57 L HA -0.132 4.202 4.340 -0.010 0.000 0.208 57 L C 2.752 179.588 176.870 -0.058 0.000 1.085 57 L CA 1.864 56.605 54.840 -0.165 0.000 0.755 57 L CB -0.842 40.882 42.059 -0.557 0.000 0.904 57 L HN 0.492 nan 8.230 nan 0.000 0.435 58 T N -2.826 111.693 114.554 -0.059 0.000 2.857 58 T HA -0.042 4.302 4.350 -0.010 0.000 0.266 58 T C 1.963 176.679 174.700 0.028 0.000 1.048 58 T CA 0.782 62.883 62.100 0.000 0.000 1.139 58 T CB -0.308 68.559 68.868 -0.002 0.000 0.874 58 T HN 0.271 nan 8.240 nan 0.000 0.455 59 A N 2.096 124.937 122.820 0.035 0.000 1.933 59 A HA -0.056 4.258 4.320 -0.010 0.000 0.218 59 A C 2.146 179.763 177.584 0.054 0.000 1.175 59 A CA 1.488 53.553 52.037 0.047 0.000 0.628 59 A CB -0.576 18.461 19.000 0.060 0.000 0.814 59 A HN 0.665 nan 8.150 nan 0.000 0.444 60 E N -0.155 120.087 120.200 0.069 0.000 2.489 60 E HA -0.016 4.328 4.350 -0.010 0.000 0.193 60 E C 0.103 176.744 176.600 0.068 0.000 1.057 60 E CA -0.375 56.065 56.400 0.068 0.000 0.866 60 E CB -0.086 29.665 29.700 0.085 0.000 0.916 60 E HN 0.545 nan 8.360 nan 0.000 0.500 61 N N 2.614 121.356 118.700 0.070 0.000 2.374 61 N HA -0.060 4.674 4.740 -0.010 0.000 0.269 61 N C -1.440 174.117 175.510 0.077 0.000 1.310 61 N CA -0.678 52.425 53.050 0.088 0.000 0.877 61 N CB 0.774 39.316 38.487 0.092 0.000 1.096 61 N HN -0.025 nan 8.380 nan 0.000 0.484 62 P HA 0.216 nan 4.420 nan 0.000 0.255 62 P C 0.342 177.671 177.300 0.048 0.000 1.248 62 P CA 0.180 63.314 63.100 0.058 0.000 0.807 62 P CB -0.063 31.671 31.700 0.056 0.000 1.150 63 G N 2.468 111.309 108.800 0.069 0.000 2.796 63 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.571 63 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.571 63 G C -1.854 173.039 174.900 -0.011 0.000 1.370 63 G CA -0.150 44.971 45.100 0.035 0.000 0.856 63 G HN 0.092 nan 8.290 nan 0.000 0.538 64 P HA 0.161 nan 4.420 nan 0.000 0.241 64 P C 0.599 177.792 177.300 -0.179 0.000 1.191 64 P CA 0.361 63.350 63.100 -0.186 0.000 0.771 64 P CB 0.057 31.596 31.700 -0.269 0.000 0.929 65 F N 1.989 121.949 119.950 0.018 0.000 2.471 65 F HA 0.217 4.746 4.527 0.004 0.000 0.353 65 F C -1.517 174.295 175.800 0.020 0.000 1.113 65 F CA -2.194 55.816 58.000 0.017 0.000 1.262 65 F CB -0.406 38.606 39.000 0.020 0.000 1.146 65 F HN -0.151 nan 8.300 nan 0.000 0.578 66 P HA 0.047 nan 4.420 nan 0.000 0.272 66 P C -0.001 177.371 177.300 0.121 0.000 1.230 66 P CA -0.134 63.042 63.100 0.126 0.000 0.788 66 P CB 0.706 32.463 31.700 0.095 0.000 0.949 67 D N 0.668 121.118 120.400 0.083 0.000 2.133 67 D HA -0.206 4.428 4.640 -0.010 0.000 0.195 67 D C 1.597 177.930 176.300 0.054 0.000 0.997 67 D CA 1.269 55.309 54.000 0.067 0.000 0.840 67 D CB -0.270 40.558 40.800 0.047 0.000 0.947 67 D HN 0.476 nan 8.370 nan 0.000 0.452 68 E N 0.326 120.553 120.200 0.046 0.000 2.110 68 E HA -0.132 4.212 4.350 -0.010 0.000 0.193 68 E C 1.766 178.378 176.600 0.019 0.000 0.988 68 E CA 1.042 57.460 56.400 0.031 0.000 0.804 68 E CB -0.069 29.648 29.700 0.028 0.000 0.745 68 E HN 0.218 nan 8.360 nan 0.000 0.458 69 T N 1.616 116.189 114.554 0.031 0.000 2.777 69 T HA -0.074 4.270 4.350 -0.010 0.000 0.266 69 T C 1.930 176.588 174.700 -0.070 0.000 1.040 69 T CA 0.869 62.958 62.100 -0.018 0.000 1.141 69 T CB -0.016 68.872 68.868 0.032 0.000 0.868 69 T HN 0.107 nan 8.240 nan 0.000 0.444 70 I N 1.456 122.029 120.570 0.004 0.000 2.226 70 I HA -0.115 4.049 4.170 -0.010 0.000 0.245 70 I C 2.569 178.750 176.117 0.107 0.000 1.100 70 I CA 1.346 62.683 61.300 0.062 0.000 1.374 70 I CB -1.022 37.063 38.000 0.142 0.000 1.057 70 I HN 0.227 nan 8.210 nan 0.000 0.413 71 R N 1.224 121.756 120.500 0.053 0.000 2.073 71 R HA -0.218 4.116 4.340 -0.010 0.000 0.234 71 R C 2.380 178.677 176.300 -0.006 0.000 1.134 71 R CA 1.795 57.917 56.100 0.036 0.000 0.952 71 R CB -0.172 30.142 30.300 0.023 0.000 0.850 71 R HN 0.248 nan 8.270 nan 0.000 0.433 72 K N 0.560 120.938 120.400 -0.036 0.000 2.032 72 K HA -0.156 4.158 4.320 -0.010 0.000 0.209 72 K C 2.169 178.684 176.600 -0.141 0.000 1.048 72 K CA 1.618 57.861 56.287 -0.073 0.000 0.927 72 K CB -0.153 32.305 32.500 -0.071 0.000 0.712 72 K HN 0.227 nan 8.250 nan 0.000 0.441 73 L N -0.102 121.001 121.223 -0.201 0.000 2.017 73 L HA -0.168 4.166 4.340 -0.010 0.000 0.208 73 L C 2.419 179.010 176.870 -0.464 0.000 1.073 73 L CA 1.270 55.906 54.840 -0.340 0.000 0.745 73 L CB -0.449 41.340 42.059 -0.450 0.000 0.894 73 L HN 0.139 nan 8.230 nan 0.000 0.432 74 F N 0.312 120.019 119.950 -0.405 0.000 2.234 74 F HA -0.150 4.370 4.527 -0.013 0.000 0.299 74 F C 2.494 177.666 175.800 -1.045 0.000 1.087 74 F CA 1.218 58.763 58.000 -0.759 0.000 1.340 74 F CB -0.293 38.269 39.000 -0.731 0.000 1.031 74 F HN -0.080 nan 8.300 nan 0.000 0.500 75 K N -0.102 120.076 120.400 -0.369 0.000 2.097 75 K HA -0.161 4.153 4.320 -0.010 0.000 0.206 75 K C 1.967 178.489 176.600 -0.130 0.000 1.049 75 K CA 1.218 57.411 56.287 -0.156 0.000 0.933 75 K CB -0.145 32.346 32.500 -0.015 0.000 0.717 75 K HN 0.161 nan 8.250 nan 0.000 0.442 76 E N 0.875 120.964 120.200 -0.184 0.000 2.072 76 E HA -0.132 4.212 4.350 -0.010 0.000 0.191 76 E C 2.048 178.567 176.600 -0.135 0.000 0.985 76 E CA 0.938 57.256 56.400 -0.136 0.000 0.801 76 E CB -0.131 29.474 29.700 -0.159 0.000 0.750 76 E HN 0.351 nan 8.360 nan 0.000 0.452 77 I N 0.483 120.901 120.570 -0.254 0.000 2.226 77 I HA -0.247 3.917 4.170 -0.010 0.000 0.245 77 I C 2.054 178.209 176.117 0.064 0.000 1.100 77 I CA 0.868 62.066 61.300 -0.170 0.000 1.374 77 I CB -0.267 37.548 38.000 -0.309 0.000 1.057 77 I HN -0.016 nan 8.210 nan 0.000 0.413 78 F N 1.161 121.140 119.950 0.048 0.000 2.234 78 F HA -0.138 4.384 4.527 -0.009 0.000 0.299 78 F C 2.487 178.311 175.800 0.040 0.000 1.087 78 F CA 0.989 59.026 58.000 0.063 0.000 1.340 78 F CB -1.081 37.970 39.000 0.084 0.000 1.031 78 F HN 0.031 nan 8.300 nan 0.000 0.500 79 K N 0.741 121.252 120.400 0.185 0.000 2.057 79 K HA -0.099 4.215 4.320 -0.010 0.000 0.206 79 K C 2.258 178.893 176.600 0.059 0.000 1.050 79 K CA 1.275 57.618 56.287 0.093 0.000 0.935 79 K CB -0.285 32.237 32.500 0.037 0.000 0.715 79 K HN 0.113 nan 8.250 nan 0.000 0.439 80 A N 0.587 123.433 122.820 0.042 0.000 1.972 80 A HA -0.122 4.192 4.320 -0.010 0.000 0.219 80 A C 2.120 179.725 177.584 0.035 0.000 1.169 80 A CA 1.970 54.020 52.037 0.021 0.000 0.635 80 A CB -0.528 18.472 19.000 0.000 0.000 0.810 80 A HN 0.393 nan 8.150 nan 0.000 0.446 81 S N -0.193 115.552 115.700 0.074 0.000 2.355 81 S HA -0.059 4.405 4.470 -0.010 0.000 0.222 81 S C 1.841 176.459 174.600 0.029 0.000 1.031 81 S CA 1.240 59.479 58.200 0.065 0.000 0.993 81 S CB -0.430 62.840 63.200 0.118 0.000 0.859 81 S HN 0.520 nan 8.310 nan 0.000 0.453 82 L N 1.294 122.547 121.223 0.050 0.000 2.042 82 L HA -0.205 4.129 4.340 -0.010 0.000 0.210 82 L C 2.460 179.328 176.870 -0.003 0.000 1.076 82 L CA 1.725 56.582 54.840 0.028 0.000 0.749 82 L CB -0.603 41.488 42.059 0.054 0.000 0.893 82 L HN 0.323 nan 8.230 nan 0.000 0.432 83 D N 0.017 120.419 120.400 0.003 0.000 2.104 83 D HA -0.258 4.376 4.640 -0.010 0.000 0.194 83 D C 2.057 178.347 176.300 -0.016 0.000 0.994 83 D CA 1.244 55.240 54.000 -0.006 0.000 0.830 83 D CB 0.000 40.797 40.800 -0.004 0.000 0.959 83 D HN 0.094 nan 8.370 nan 0.000 0.452 84 L N 0.803 122.015 121.223 -0.018 0.000 2.093 84 L HA 0.068 4.402 4.340 -0.010 0.000 0.208 84 L C 0.876 177.712 176.870 -0.057 0.000 1.085 84 L CA 1.318 56.142 54.840 -0.027 0.000 0.755 84 L CB -0.472 41.577 42.059 -0.017 0.000 0.904 84 L HN 0.082 nan 8.230 nan 0.000 0.435 85 E N 0.000 120.141 120.200 -0.099 0.000 2.725 85 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 85 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 85 E CB 0.000 29.464 29.700 -0.393 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440