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 3i8h_1_U DATA FIRST_RESID 17 DATA SEQUENCE SRKAKVKATL GEFDLRDYRN VEVLKRFLSE TGKILPRRRT GLSAKEQRIL DATA SEQUENCE AKTIKRARIL GLLPFTEKLV RK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.000 17 S C 0.000 174.600 174.600 -0.001 0.000 0.000 17 S CA 0.000 58.200 58.200 0.000 0.000 0.000 17 S CB 0.000 63.201 63.200 0.001 0.000 0.000 18 R N 2.199 122.697 120.500 -0.003 0.000 2.473 18 R HA 0.685 5.025 4.340 -0.000 0.000 0.303 18 R C -0.058 176.236 176.300 -0.009 0.000 1.002 18 R CA -1.001 55.096 56.100 -0.005 0.000 0.884 18 R CB 0.237 30.535 30.300 -0.004 0.000 1.173 18 R HN 0.244 nan 8.270 nan 0.000 0.464 19 K N 1.069 121.461 120.400 -0.013 0.000 2.309 19 K HA 0.650 4.970 4.320 -0.000 0.000 0.210 19 K C -0.250 176.335 176.600 -0.025 0.000 1.114 19 K CA 0.903 57.179 56.287 -0.019 0.000 0.912 19 K CB 0.603 33.090 32.500 -0.022 0.000 1.198 19 K HN 0.696 nan 8.250 nan 0.000 0.471 20 A N 0.757 123.561 122.820 -0.028 0.000 2.449 20 A HA 0.195 4.515 4.320 -0.000 0.000 0.304 20 A C -0.403 177.159 177.584 -0.037 0.000 1.004 20 A CA -0.571 51.447 52.037 -0.033 0.000 0.871 20 A CB 0.250 19.224 19.000 -0.043 0.000 1.092 20 A HN 0.134 nan 8.150 nan 0.000 0.364 21 K N 1.612 121.997 120.400 -0.024 0.000 2.587 21 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 21 K C 1.487 178.068 176.600 -0.032 0.000 1.046 21 K CA 1.249 57.529 56.287 -0.011 0.000 0.930 21 K CB -0.613 31.890 32.500 0.006 0.000 0.771 21 K HN 1.162 nan 8.250 nan 0.000 0.492 22 V N -0.179 119.685 119.914 -0.084 0.000 0.601 22 V HA -0.548 3.572 4.120 -0.000 0.000 0.092 22 V C 2.058 178.069 176.094 -0.139 0.000 1.742 22 V CA 2.671 64.864 62.300 -0.177 0.000 3.367 22 V CB -1.393 30.242 31.823 -0.313 0.000 0.651 22 V HN 0.516 nan 8.190 nan 0.000 0.670 23 K N 1.657 122.046 120.400 -0.018 0.000 1.987 23 K HA -0.241 4.079 4.320 -0.000 0.000 0.232 23 K C 1.310 177.905 176.600 -0.007 0.000 1.034 23 K CA 2.956 59.326 56.287 0.139 0.000 1.013 23 K CB -0.998 31.611 32.500 0.181 0.000 0.736 23 K HN 1.246 nan 8.250 nan 0.000 0.446 24 A N -0.156 122.654 122.820 -0.018 0.000 2.478 24 A HA 0.092 4.412 4.320 -0.000 0.000 0.239 24 A C 0.507 178.040 177.584 -0.085 0.000 1.480 24 A CA 0.875 52.878 52.037 -0.056 0.000 1.308 24 A CB -0.685 18.299 19.000 -0.026 0.000 0.899 24 A HN 0.528 nan 8.150 nan 0.000 0.600 25 T N -0.517 113.965 114.554 -0.121 0.000 3.043 25 T HA 0.402 4.752 4.350 -0.000 0.000 0.272 25 T C 0.226 174.833 174.700 -0.154 0.000 0.990 25 T CA 0.086 62.114 62.100 -0.121 0.000 0.897 25 T CB -0.220 68.574 68.868 -0.123 0.000 1.111 25 T HN 0.403 nan 8.240 nan 0.000 0.529 26 L N -0.926 120.159 121.223 -0.230 0.000 2.301 26 L HA 0.913 5.253 4.340 -0.000 0.000 0.249 26 L C 0.435 177.087 176.870 -0.362 0.000 1.069 26 L CA -1.641 53.016 54.840 -0.305 0.000 0.865 26 L CB 1.013 42.809 42.059 -0.440 0.000 1.467 26 L HN 0.034 nan 8.230 nan 0.000 0.419 27 G N -1.211 107.383 108.800 -0.342 0.000 2.795 27 G HA2 0.421 4.381 3.960 -0.000 0.000 0.267 27 G HA3 0.421 4.381 3.960 -0.000 0.000 0.267 27 G C -0.847 173.876 174.900 -0.295 0.000 1.362 27 G CA -0.661 44.289 45.100 -0.249 0.000 1.048 27 G HN 0.605 nan 8.290 nan 0.000 0.547 28 E N 0.624 120.774 120.200 -0.084 0.000 2.614 28 E HA 0.127 4.477 4.350 -0.000 0.000 0.245 28 E C -0.559 176.167 176.600 0.210 0.000 1.039 28 E CA 0.749 57.196 56.400 0.078 0.000 0.948 28 E CB -0.165 29.578 29.700 0.072 0.000 0.937 28 E HN 0.369 nan 8.360 nan 0.000 0.498 29 F N -0.015 119.949 119.950 0.023 0.000 2.563 29 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 29 F C 0.014 175.814 175.800 -0.001 0.000 1.076 29 F CA -1.745 56.267 58.000 0.019 0.000 0.921 29 F CB 1.283 40.314 39.000 0.052 0.000 1.209 29 F HN 0.069 nan 8.300 nan 0.000 0.462 30 D N 4.352 124.789 120.400 0.062 0.000 2.416 30 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 30 D C 1.108 177.262 176.300 -0.243 0.000 1.250 30 D CA -0.249 53.702 54.000 -0.082 0.000 0.967 30 D CB 0.658 41.424 40.800 -0.057 0.000 1.059 30 D HN 0.709 nan 8.370 nan 0.000 0.512 31 L N 1.361 122.334 121.223 -0.416 0.000 2.749 31 L HA 0.187 4.527 4.340 -0.000 0.000 0.245 31 L C 1.277 177.978 176.870 -0.282 0.000 1.156 31 L CA 0.380 54.912 54.840 -0.513 0.000 0.890 31 L CB -0.065 41.617 42.059 -0.629 0.000 1.036 31 L HN 0.036 nan 8.230 nan 0.000 0.441 32 R N 0.236 120.628 120.500 -0.180 0.000 2.629 32 R HA 0.188 4.528 4.340 -0.000 0.000 0.386 32 R C -0.656 175.611 176.300 -0.056 0.000 1.071 32 R CA -0.248 55.796 56.100 -0.092 0.000 1.104 32 R CB 0.236 30.498 30.300 -0.065 0.000 1.370 32 R HN 0.342 nan 8.270 nan 0.000 0.574 33 D N -0.503 119.835 120.400 -0.105 0.000 2.375 33 D HA 0.028 4.668 4.640 -0.000 0.000 0.247 33 D C 0.031 176.259 176.300 -0.121 0.000 1.061 33 D CA -0.748 53.150 54.000 -0.171 0.000 0.834 33 D CB 0.887 41.580 40.800 -0.179 0.000 1.247 33 D HN 0.232 nan 8.370 nan 0.000 0.489 34 Y N 1.711 121.978 120.300 -0.055 0.000 2.458 34 Y HA 0.444 4.994 4.550 -0.000 0.000 0.256 34 Y C 1.564 177.444 175.900 -0.033 0.000 1.159 34 Y CA -0.328 57.740 58.100 -0.052 0.000 1.261 34 Y CB 0.152 38.583 38.460 -0.049 0.000 1.119 34 Y HN 0.202 nan 8.280 nan 0.000 0.524 35 R N 0.896 121.243 120.500 -0.255 0.000 2.225 35 R HA 0.071 4.411 4.340 -0.000 0.000 0.194 35 R C -0.162 176.107 176.300 -0.052 0.000 0.957 35 R CA 0.420 56.448 56.100 -0.120 0.000 1.042 35 R CB -0.047 30.129 30.300 -0.208 0.000 1.004 35 R HN 0.427 nan 8.270 nan 0.000 0.509 36 N N 1.295 119.962 118.700 -0.054 0.000 2.671 36 N HA 0.011 4.751 4.740 -0.000 0.000 0.274 36 N C 0.960 176.486 175.510 0.026 0.000 1.188 36 N CA -0.028 53.018 53.050 -0.007 0.000 1.065 36 N CB 0.378 38.870 38.487 0.008 0.000 1.415 36 N HN -0.236 nan 8.380 nan 0.000 0.511 37 V N 1.200 121.130 119.914 0.026 0.000 2.238 37 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 37 V C 2.155 178.283 176.094 0.057 0.000 1.050 37 V CA 2.203 64.526 62.300 0.037 0.000 1.045 37 V CB -0.481 31.359 31.823 0.029 0.000 0.670 37 V HN 0.579 nan 8.190 nan 0.000 0.469 38 E N -0.041 120.188 120.200 0.050 0.000 2.164 38 E HA -0.308 4.042 4.350 -0.000 0.000 0.233 38 E C 2.095 178.753 176.600 0.097 0.000 1.073 38 E CA 2.222 58.656 56.400 0.057 0.000 0.941 38 E CB -1.301 28.424 29.700 0.042 0.000 0.820 38 E HN 0.532 nan 8.360 nan 0.000 0.486 39 V N 1.786 121.777 119.914 0.128 0.000 2.218 39 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 39 V C 2.748 179.038 176.094 0.328 0.000 1.057 39 V CA 2.533 64.974 62.300 0.236 0.000 1.022 39 V CB -0.998 30.973 31.823 0.246 0.000 0.645 39 V HN 0.188 nan 8.190 nan 0.000 0.451 40 L N 0.195 121.565 121.223 0.245 0.000 2.012 40 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 40 L C 2.662 179.697 176.870 0.274 0.000 1.073 40 L CA 2.337 57.331 54.840 0.258 0.000 0.748 40 L CB -0.877 41.230 42.059 0.081 0.000 0.891 40 L HN 0.450 nan 8.230 nan 0.000 0.431 41 K N 0.637 121.126 120.400 0.148 0.000 2.304 41 K HA -0.240 4.080 4.320 -0.000 0.000 0.204 41 K C 2.086 178.737 176.600 0.086 0.000 1.044 41 K CA 1.454 57.797 56.287 0.093 0.000 0.932 41 K CB -0.100 32.434 32.500 0.056 0.000 0.735 41 K HN 0.326 nan 8.250 nan 0.000 0.468 42 R N -0.488 120.070 120.500 0.097 0.000 2.115 42 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 42 R C 1.401 177.601 176.300 -0.167 0.000 1.111 42 R CA 1.115 57.172 56.100 -0.071 0.000 0.976 42 R CB -0.172 30.012 30.300 -0.194 0.000 0.870 42 R HN 0.234 nan 8.270 nan 0.000 0.445 43 F N 0.442 120.414 119.950 0.035 0.000 2.693 43 F HA 0.136 4.663 4.527 -0.000 0.000 0.303 43 F C 0.147 175.951 175.800 0.008 0.000 1.143 43 F CA -0.013 58.002 58.000 0.026 0.000 1.389 43 F CB 0.131 39.144 39.000 0.022 0.000 1.060 43 F HN -0.149 nan 8.300 nan 0.000 0.535 44 L N -0.407 120.888 121.223 0.119 0.000 2.346 44 L HA 0.395 4.735 4.340 -0.000 0.000 0.276 44 L C 0.581 177.472 176.870 0.034 0.000 1.006 44 L CA -1.082 53.800 54.840 0.071 0.000 0.817 44 L CB 1.614 43.704 42.059 0.052 0.000 1.272 44 L HN 0.049 nan 8.230 nan 0.000 0.421 45 S N 1.351 117.070 115.700 0.030 0.000 2.606 45 S HA 0.088 4.558 4.470 -0.000 0.000 0.257 45 S C 0.827 175.436 174.600 0.015 0.000 1.327 45 S CA 0.265 58.477 58.200 0.019 0.000 0.984 45 S CB 0.195 63.407 63.200 0.021 0.000 0.941 45 S HN 0.680 nan 8.310 nan 0.000 0.576 46 E N -0.862 119.345 120.200 0.011 0.000 2.512 46 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 46 E C 1.069 177.679 176.600 0.016 0.000 1.083 46 E CA 0.746 57.153 56.400 0.011 0.000 0.873 46 E CB -0.607 29.098 29.700 0.007 0.000 0.897 46 E HN 0.787 nan 8.360 nan 0.000 0.514 47 T N -4.162 110.404 114.554 0.020 0.000 2.990 47 T HA 0.384 4.734 4.350 -0.000 0.000 0.250 47 T C 1.533 176.251 174.700 0.030 0.000 1.041 47 T CA -0.030 62.085 62.100 0.025 0.000 1.010 47 T CB 0.660 69.543 68.868 0.025 0.000 1.003 47 T HN 0.414 nan 8.240 nan 0.000 0.499 48 G N 1.456 110.271 108.800 0.026 0.000 2.135 48 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.183 48 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.183 48 G C -0.286 174.625 174.900 0.019 0.000 1.004 48 G CA -0.505 44.608 45.100 0.021 0.000 0.677 48 G HN 0.572 nan 8.290 nan 0.000 0.512 49 K N 0.151 120.567 120.400 0.026 0.000 2.185 49 K HA 0.538 4.858 4.320 -0.000 0.000 0.269 49 K C 0.341 176.962 176.600 0.034 0.000 0.987 49 K CA -1.122 55.182 56.287 0.029 0.000 0.865 49 K CB 1.434 33.953 32.500 0.032 0.000 1.090 49 K HN 0.072 nan 8.250 nan 0.000 0.450 50 I N 4.433 125.021 120.570 0.030 0.000 2.872 50 I HA -0.142 4.028 4.170 -0.000 0.000 0.287 50 I C 0.355 176.507 176.117 0.059 0.000 1.197 50 I CA 0.650 61.978 61.300 0.046 0.000 1.390 50 I CB -0.612 37.401 38.000 0.021 0.000 1.400 50 I HN 0.324 nan 8.210 nan 0.000 0.544 51 L N 9.117 130.392 121.223 0.086 0.000 2.461 51 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 51 L C -1.785 175.133 176.870 0.080 0.000 1.197 51 L CA -1.561 53.325 54.840 0.077 0.000 0.836 51 L CB -0.322 41.786 42.059 0.082 0.000 1.105 51 L HN 0.439 nan 8.230 nan 0.000 0.477 52 P HA 0.211 nan 4.420 nan 0.000 0.279 52 P C -0.096 177.242 177.300 0.064 0.000 1.252 52 P CA -0.596 62.535 63.100 0.052 0.000 0.811 52 P CB 0.988 32.710 31.700 0.036 0.000 1.035 53 R N 1.097 121.633 120.500 0.059 0.000 2.140 53 R HA -0.218 4.122 4.340 -0.000 0.000 0.250 53 R C 2.416 178.750 176.300 0.057 0.000 1.150 53 R CA 2.450 58.590 56.100 0.066 0.000 0.966 53 R CB -0.787 29.543 30.300 0.050 0.000 0.869 53 R HN 0.575 nan 8.270 nan 0.000 0.445 54 R N 1.183 121.707 120.500 0.040 0.000 2.332 54 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 54 R C 0.981 177.297 176.300 0.027 0.000 1.160 54 R CA 1.945 58.063 56.100 0.030 0.000 1.020 54 R CB -0.310 30.003 30.300 0.022 0.000 0.859 54 R HN 0.381 nan 8.270 nan 0.000 0.478 55 R N -0.527 119.993 120.500 0.034 0.000 2.544 55 R HA 0.135 4.475 4.340 -0.000 0.000 0.303 55 R C 1.055 177.369 176.300 0.023 0.000 0.939 55 R CA 0.553 56.665 56.100 0.019 0.000 1.102 55 R CB 0.361 30.666 30.300 0.009 0.000 1.440 55 R HN 0.274 nan 8.270 nan 0.000 0.532 56 T N -2.530 112.072 114.554 0.080 0.000 3.023 56 T HA 0.213 4.563 4.350 -0.000 0.000 0.249 56 T C 1.520 176.325 174.700 0.175 0.000 1.050 56 T CA 0.619 62.813 62.100 0.157 0.000 1.088 56 T CB 0.536 69.617 68.868 0.355 0.000 0.946 56 T HN 0.332 nan 8.240 nan 0.000 0.480 57 G N 1.527 110.399 108.800 0.120 0.000 2.179 57 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.257 57 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.257 57 G C -0.214 174.762 174.900 0.126 0.000 1.010 57 G CA 0.342 45.504 45.100 0.103 0.000 0.736 57 G HN 0.568 nan 8.290 nan 0.000 0.513 58 L N 0.811 122.117 121.223 0.138 0.000 2.416 58 L HA 0.719 5.059 4.340 -0.000 0.000 0.262 58 L C 1.364 178.271 176.870 0.061 0.000 1.093 58 L CA 0.248 55.153 54.840 0.108 0.000 0.801 58 L CB 1.364 43.473 42.059 0.084 0.000 1.191 58 L HN 0.409 nan 8.230 nan 0.000 0.459 59 S N 0.183 115.908 115.700 0.042 0.000 2.546 59 S HA 0.594 5.064 4.470 -0.000 0.000 0.265 59 S C 1.031 175.638 174.600 0.012 0.000 1.190 59 S CA -0.027 58.189 58.200 0.026 0.000 1.014 59 S CB 0.233 63.447 63.200 0.022 0.000 1.087 59 S HN 0.649 nan 8.310 nan 0.000 0.525 60 A N 1.079 123.902 122.820 0.006 0.000 1.823 60 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 60 A C 2.094 179.670 177.584 -0.013 0.000 1.225 60 A CA 1.539 53.574 52.037 -0.002 0.000 0.604 60 A CB -1.407 17.593 19.000 -0.001 0.000 0.878 60 A HN 0.904 nan 8.150 nan 0.000 0.450 61 K N -0.113 120.279 120.400 -0.013 0.000 2.242 61 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 61 K C 1.797 178.376 176.600 -0.036 0.000 1.045 61 K CA 2.043 58.318 56.287 -0.021 0.000 0.930 61 K CB -0.144 32.347 32.500 -0.015 0.000 0.726 61 K HN 0.667 nan 8.250 nan 0.000 0.462 62 E N -0.541 119.640 120.200 -0.032 0.000 2.060 62 E HA -0.169 4.181 4.350 -0.000 0.000 0.189 62 E C 2.075 178.623 176.600 -0.086 0.000 0.974 62 E CA 0.785 57.151 56.400 -0.056 0.000 0.808 62 E CB 0.041 29.729 29.700 -0.019 0.000 0.768 62 E HN 0.243 nan 8.360 nan 0.000 0.453 63 Q N 1.276 121.046 119.800 -0.051 0.000 2.084 63 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 63 Q C 1.935 177.892 176.000 -0.071 0.000 0.978 63 Q CA 1.577 57.347 55.803 -0.056 0.000 0.844 63 Q CB 0.036 28.766 28.738 -0.013 0.000 0.898 63 Q HN 0.078 nan 8.270 nan 0.000 0.426 64 R N -0.257 120.211 120.500 -0.054 0.000 2.083 64 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 64 R C 2.385 178.642 176.300 -0.072 0.000 1.137 64 R CA 1.745 57.814 56.100 -0.051 0.000 0.951 64 R CB -0.610 29.668 30.300 -0.037 0.000 0.851 64 R HN 0.370 nan 8.270 nan 0.000 0.434 65 I N 0.838 121.355 120.570 -0.088 0.000 2.226 65 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 65 I C 2.471 178.498 176.117 -0.150 0.000 1.100 65 I CA 0.830 62.066 61.300 -0.107 0.000 1.374 65 I CB -0.337 37.594 38.000 -0.115 0.000 1.057 65 I HN 0.140 nan 8.210 nan 0.000 0.413 66 L N 1.404 122.503 121.223 -0.206 0.000 1.970 66 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 66 L C 2.635 179.388 176.870 -0.195 0.000 1.071 66 L CA 2.293 56.958 54.840 -0.292 0.000 0.751 66 L CB -0.959 40.857 42.059 -0.405 0.000 0.889 66 L HN 0.199 nan 8.230 nan 0.000 0.432 67 A N -0.245 122.495 122.820 -0.133 0.000 1.859 67 A HA -0.364 3.956 4.320 -0.000 0.000 0.218 67 A C 2.358 179.895 177.584 -0.079 0.000 1.209 67 A CA 2.589 54.575 52.037 -0.086 0.000 0.639 67 A CB -0.993 17.974 19.000 -0.055 0.000 0.835 67 A HN 0.527 nan 8.150 nan 0.000 0.450 68 K N -0.434 119.923 120.400 -0.071 0.000 2.015 68 K HA -0.229 4.091 4.320 -0.000 0.000 0.220 68 K C 2.183 178.746 176.600 -0.061 0.000 1.055 68 K CA 3.150 59.402 56.287 -0.059 0.000 0.951 68 K CB -1.096 31.372 32.500 -0.055 0.000 0.725 68 K HN 0.669 nan 8.250 nan 0.000 0.449 69 T N -1.184 113.332 114.554 -0.064 0.000 2.788 69 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 69 T C 2.041 176.723 174.700 -0.032 0.000 1.044 69 T CA 1.626 63.710 62.100 -0.026 0.000 1.139 69 T CB -0.534 68.313 68.868 -0.036 0.000 0.867 69 T HN 0.278 nan 8.240 nan 0.000 0.454 70 I N 1.058 121.582 120.570 -0.078 0.000 2.226 70 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 70 I C 2.874 178.926 176.117 -0.108 0.000 1.100 70 I CA 1.389 62.640 61.300 -0.082 0.000 1.374 70 I CB -0.357 37.590 38.000 -0.089 0.000 1.057 70 I HN 0.242 nan 8.210 nan 0.000 0.413 71 K N 0.819 121.158 120.400 -0.103 0.000 2.009 71 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 71 K C 2.264 178.803 176.600 -0.103 0.000 1.049 71 K CA 1.480 57.700 56.287 -0.112 0.000 0.929 71 K CB -0.293 32.177 32.500 -0.050 0.000 0.714 71 K HN 0.276 nan 8.250 nan 0.000 0.440 72 R N 0.490 120.938 120.500 -0.086 0.000 2.113 72 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 72 R C 2.476 178.721 176.300 -0.092 0.000 1.142 72 R CA 1.592 57.618 56.100 -0.123 0.000 0.953 72 R CB -0.658 29.513 30.300 -0.215 0.000 0.860 72 R HN 0.264 nan 8.270 nan 0.000 0.438 73 A N 1.632 124.431 122.820 -0.034 0.000 1.873 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 73 A C 2.174 179.727 177.584 -0.053 0.000 1.193 73 A CA 1.765 53.809 52.037 0.011 0.000 0.629 73 A CB -0.542 18.471 19.000 0.021 0.000 0.826 73 A HN 0.320 nan 8.150 nan 0.000 0.447 74 R N -0.333 120.058 120.500 -0.182 0.000 2.112 74 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 74 R C 1.956 178.242 176.300 -0.023 0.000 1.137 74 R CA 1.856 57.745 56.100 -0.353 0.000 0.944 74 R CB -0.768 28.877 30.300 -1.092 0.000 0.857 74 R HN 0.585 nan 8.270 nan 0.000 0.435 75 I N 0.854 121.462 120.570 0.063 0.000 2.530 75 I HA -0.234 3.936 4.170 -0.000 0.000 0.257 75 I C 1.998 178.169 176.117 0.089 0.000 1.179 75 I CA 0.687 62.087 61.300 0.167 0.000 1.440 75 I CB -0.196 37.859 38.000 0.091 0.000 1.087 75 I HN 0.176 nan 8.210 nan 0.000 0.440 76 L N 0.163 121.413 121.223 0.046 0.000 2.270 76 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 76 L C 1.772 178.679 176.870 0.063 0.000 1.104 76 L CA 1.794 56.663 54.840 0.048 0.000 0.804 76 L CB -1.131 40.966 42.059 0.064 0.000 0.937 76 L HN 0.505 nan 8.230 nan 0.000 0.450 77 G N -1.314 107.528 108.800 0.070 0.000 2.163 77 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.213 77 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.213 77 G C 1.015 175.944 174.900 0.049 0.000 0.991 77 G CA 0.349 45.493 45.100 0.075 0.000 0.653 77 G HN 0.313 nan 8.290 nan 0.000 0.518 78 L N -0.534 120.711 121.223 0.035 0.000 2.307 78 L HA 0.436 4.776 4.340 -0.000 0.000 0.211 78 L C 1.269 178.141 176.870 0.004 0.000 1.099 78 L CA 0.703 55.559 54.840 0.027 0.000 0.816 78 L CB -0.052 42.032 42.059 0.042 0.000 0.952 78 L HN 0.173 nan 8.230 nan 0.000 0.455 79 L N -0.629 120.574 121.223 -0.035 0.000 2.341 79 L HA 0.474 4.814 4.340 -0.000 0.000 0.267 79 L C -2.453 174.348 176.870 -0.115 0.000 1.009 79 L CA -1.979 52.816 54.840 -0.074 0.000 0.819 79 L CB 1.955 43.948 42.059 -0.111 0.000 1.323 79 L HN -0.296 nan 8.230 nan 0.000 0.425 80 P HA 0.190 nan 4.420 nan 0.000 0.275 80 P C -0.249 176.985 177.300 -0.110 0.000 1.228 80 P CA -0.091 62.993 63.100 -0.026 0.000 0.786 80 P CB 0.609 32.315 31.700 0.011 0.000 0.927 81 F N -0.143 119.817 119.950 0.016 0.000 2.582 81 F HA 0.146 4.673 4.527 -0.000 0.000 0.290 81 F C 0.761 176.569 175.800 0.013 0.000 1.115 81 F CA 1.030 59.037 58.000 0.013 0.000 1.445 81 F CB 0.616 39.621 39.000 0.008 0.000 1.126 81 F HN 0.207 nan 8.300 nan 0.000 0.574 82 T N -0.390 114.273 114.554 0.181 0.000 2.907 82 T HA 0.328 4.678 4.350 -0.000 0.000 0.344 82 T C -1.674 173.074 174.700 0.079 0.000 1.675 82 T CA -1.008 61.157 62.100 0.108 0.000 1.076 82 T CB 2.366 71.296 68.868 0.103 0.000 1.483 82 T HN 0.123 nan 8.240 nan 0.000 0.487 83 E N 0.895 121.128 120.200 0.054 0.000 2.347 83 E HA 0.395 4.745 4.350 -0.000 0.000 0.285 83 E C -1.188 175.431 176.600 0.032 0.000 0.925 83 E CA -1.364 55.061 56.400 0.041 0.000 0.779 83 E CB 1.538 31.259 29.700 0.036 0.000 1.233 83 E HN 0.555 nan 8.360 nan 0.000 0.414 84 K N 2.176 122.592 120.400 0.027 0.000 2.550 84 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 84 K C 0.047 176.657 176.600 0.018 0.000 0.987 84 K CA -0.404 55.896 56.287 0.021 0.000 1.048 84 K CB 0.386 32.897 32.500 0.018 0.000 0.879 84 K HN 0.427 nan 8.250 nan 0.000 0.491 85 L N 3.250 124.483 121.223 0.016 0.000 2.416 85 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 85 L C -0.827 176.050 176.870 0.011 0.000 1.161 85 L CA -0.038 54.810 54.840 0.013 0.000 0.845 85 L CB 1.064 43.131 42.059 0.012 0.000 1.119 85 L HN 0.432 nan 8.230 nan 0.000 0.464 86 V N 5.760 125.680 119.914 0.010 0.000 2.435 86 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 86 V C -0.506 175.591 176.094 0.006 0.000 1.030 86 V CA -1.059 61.246 62.300 0.008 0.000 0.881 86 V CB 1.266 33.094 31.823 0.008 0.000 0.983 86 V HN 0.797 nan 8.190 nan 0.000 0.445 87 R N 2.261 122.764 120.500 0.006 0.000 2.127 87 R HA -0.127 4.213 4.340 -0.000 0.000 0.352 87 R C -0.470 175.833 176.300 0.004 0.000 1.151 87 R CA 0.446 56.549 56.100 0.005 0.000 0.994 87 R CB -1.046 29.257 30.300 0.004 0.000 2.901 87 R HN 0.847 nan 8.270 nan 0.000 0.493 88 K N 0.000 120.403 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.005 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543