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 3kiq_1_r DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.588 176.600 -0.020 0.000 0.000 19 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 19 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 20 A N 1.635 124.439 122.820 -0.027 0.000 2.356 20 A HA 0.705 5.025 4.320 -0.000 0.000 0.310 20 A C -1.123 176.436 177.584 -0.042 0.000 1.075 20 A CA -0.742 51.277 52.037 -0.030 0.000 0.746 20 A CB 1.019 20.001 19.000 -0.030 0.000 1.221 20 A HN -0.010 nan 8.150 nan 0.000 0.443 21 K N 2.056 122.435 120.400 -0.035 0.000 2.368 21 K HA 0.172 4.492 4.320 -0.000 0.000 0.282 21 K C 1.126 177.688 176.600 -0.064 0.000 1.035 21 K CA -0.157 56.104 56.287 -0.042 0.000 0.973 21 K CB 1.252 33.740 32.500 -0.020 0.000 0.957 21 K HN 0.435 nan 8.250 nan 0.000 0.474 22 V N 3.235 123.079 119.914 -0.117 0.000 2.809 22 V HA -0.193 3.927 4.120 -0.000 0.000 0.256 22 V C 2.390 178.415 176.094 -0.116 0.000 1.080 22 V CA 1.482 63.662 62.300 -0.200 0.000 1.102 22 V CB -0.460 31.098 31.823 -0.442 0.000 0.705 22 V HN 0.758 nan 8.190 nan 0.000 0.475 23 K N 1.340 121.730 120.400 -0.017 0.000 2.025 23 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 23 K C 1.368 178.031 176.600 0.105 0.000 1.049 23 K CA 1.372 57.727 56.287 0.112 0.000 0.933 23 K CB -0.234 32.326 32.500 0.101 0.000 0.714 23 K HN 0.443 nan 8.250 nan 0.000 0.438 24 A N 1.085 123.933 122.820 0.046 0.000 3.063 24 A HA 0.143 4.463 4.320 -0.000 0.000 0.263 24 A C -0.176 177.427 177.584 0.031 0.000 1.736 24 A CA 0.118 52.178 52.037 0.039 0.000 1.408 24 A CB -0.209 18.802 19.000 0.018 0.000 1.108 24 A HN 0.412 nan 8.150 nan 0.000 0.621 25 T N -0.179 114.409 114.554 0.057 0.000 3.524 25 T HA 0.230 4.580 4.350 -0.000 0.000 0.300 25 T C -0.086 174.661 174.700 0.077 0.000 0.872 25 T CA -0.041 62.082 62.100 0.039 0.000 0.888 25 T CB -0.234 68.630 68.868 -0.006 0.000 1.216 25 T HN 0.346 nan 8.240 nan 0.000 0.724 26 L N 1.065 122.381 121.223 0.155 0.000 2.401 26 L HA 0.773 5.113 4.340 -0.000 0.000 0.266 26 L C 0.863 177.878 176.870 0.243 0.000 0.991 26 L CA -1.246 53.733 54.840 0.231 0.000 0.818 26 L CB 1.932 44.210 42.059 0.364 0.000 1.321 26 L HN 0.212 nan 8.230 nan 0.000 0.413 27 G N 0.407 109.322 108.800 0.193 0.000 2.485 27 G HA2 0.147 4.107 3.960 -0.000 0.000 0.260 27 G HA3 0.147 4.107 3.960 -0.000 0.000 0.260 27 G C -0.219 174.754 174.900 0.122 0.000 1.459 27 G CA -0.517 44.657 45.100 0.124 0.000 1.060 27 G HN 0.695 nan 8.290 nan 0.000 0.546 28 E N 0.696 120.927 120.200 0.052 0.000 2.026 28 E HA 0.125 4.475 4.350 -0.000 0.000 0.249 28 E C -0.772 175.869 176.600 0.067 0.000 1.273 28 E CA 0.126 56.524 56.400 -0.003 0.000 0.991 28 E CB -0.420 29.276 29.700 -0.006 0.000 1.076 28 E HN 0.310 nan 8.360 nan 0.000 0.438 29 F N 0.275 120.233 119.950 0.013 0.000 2.469 29 F HA 0.400 4.927 4.527 0.000 0.000 0.332 29 F C -0.393 175.402 175.800 -0.008 0.000 1.103 29 F CA -2.144 55.859 58.000 0.005 0.000 0.979 29 F CB 1.114 40.128 39.000 0.023 0.000 1.137 29 F HN -0.068 nan 8.300 nan 0.000 0.463 30 D N 5.470 126.019 120.400 0.247 0.000 2.441 30 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 30 D C 0.882 177.320 176.300 0.229 0.000 1.156 30 D CA -0.511 53.565 54.000 0.125 0.000 0.896 30 D CB 0.509 41.340 40.800 0.051 0.000 1.028 30 D HN 0.742 nan 8.370 nan 0.000 0.509 31 L N 1.616 123.000 121.223 0.268 0.000 2.821 31 L HA 0.266 4.606 4.340 -0.000 0.000 0.254 31 L C 1.284 178.196 176.870 0.069 0.000 1.151 31 L CA 0.184 55.162 54.840 0.230 0.000 0.937 31 L CB -0.301 41.934 42.059 0.293 0.000 1.141 31 L HN 0.177 nan 8.230 nan 0.000 0.425 32 R N 0.066 120.599 120.500 0.055 0.000 2.577 32 R HA 0.159 4.499 4.340 -0.000 0.000 0.344 32 R C -0.393 175.923 176.300 0.026 0.000 1.037 32 R CA -0.218 55.909 56.100 0.045 0.000 1.102 32 R CB 0.287 30.609 30.300 0.036 0.000 1.313 32 R HN 0.246 nan 8.270 nan 0.000 0.561 33 D N 0.440 120.825 120.400 -0.025 0.000 2.454 33 D HA 0.003 4.643 4.640 -0.000 0.000 0.225 33 D C -0.303 175.906 176.300 -0.152 0.000 1.081 33 D CA -0.773 53.128 54.000 -0.166 0.000 0.864 33 D CB 0.541 41.260 40.800 -0.135 0.000 1.040 33 D HN 0.289 nan 8.370 nan 0.000 0.517 34 Y N 1.975 122.262 120.300 -0.023 0.000 2.685 34 Y HA 0.367 4.917 4.550 -0.000 0.000 0.365 34 Y C 0.850 176.736 175.900 -0.023 0.000 1.113 34 Y CA -0.269 57.813 58.100 -0.030 0.000 1.470 34 Y CB -0.006 38.441 38.460 -0.022 0.000 1.361 34 Y HN 0.231 nan 8.280 nan 0.000 0.490 35 R N -0.418 120.018 120.500 -0.108 0.000 2.551 35 R HA 0.123 4.463 4.340 -0.000 0.000 0.316 35 R C -0.175 176.092 176.300 -0.055 0.000 0.934 35 R CA -0.178 55.888 56.100 -0.058 0.000 1.117 35 R CB 0.172 30.399 30.300 -0.121 0.000 1.626 35 R HN 0.383 nan 8.270 nan 0.000 0.513 36 N N 2.492 121.147 118.700 -0.075 0.000 3.193 36 N HA -0.034 4.706 4.740 -0.000 0.000 0.312 36 N C 1.672 177.149 175.510 -0.056 0.000 1.261 36 N CA -0.217 52.792 53.050 -0.068 0.000 1.208 36 N CB 0.608 39.042 38.487 -0.088 0.000 1.471 36 N HN 0.044 nan 8.380 nan 0.000 0.548 37 V N -1.065 118.831 119.914 -0.029 0.000 2.242 37 V HA -0.383 3.737 4.120 -0.000 0.000 0.257 37 V C 1.636 177.722 176.094 -0.013 0.000 1.073 37 V CA 1.749 64.042 62.300 -0.012 0.000 1.058 37 V CB -0.528 31.296 31.823 0.002 0.000 0.664 37 V HN 0.481 nan 8.190 nan 0.000 0.451 38 E N 0.192 120.383 120.200 -0.016 0.000 2.208 38 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 38 E C 2.243 178.831 176.600 -0.021 0.000 0.988 38 E CA 1.163 57.556 56.400 -0.011 0.000 0.828 38 E CB -0.139 29.554 29.700 -0.010 0.000 0.763 38 E HN 0.634 nan 8.360 nan 0.000 0.478 39 V N 1.345 121.225 119.914 -0.056 0.000 2.307 39 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 39 V C 2.225 178.266 176.094 -0.088 0.000 1.045 39 V CA 1.481 63.710 62.300 -0.119 0.000 1.024 39 V CB -0.382 31.325 31.823 -0.193 0.000 0.651 39 V HN 0.232 nan 8.190 nan 0.000 0.449 40 L N -0.356 120.804 121.223 -0.105 0.000 2.095 40 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 40 L C 2.508 179.435 176.870 0.094 0.000 1.080 40 L CA 1.211 55.983 54.840 -0.113 0.000 0.759 40 L CB -0.579 41.387 42.059 -0.154 0.000 0.914 40 L HN 0.233 nan 8.230 nan 0.000 0.439 41 K N 1.010 121.441 120.400 0.053 0.000 2.293 41 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 41 K C 1.720 178.377 176.600 0.095 0.000 1.045 41 K CA 1.298 57.623 56.287 0.063 0.000 0.933 41 K CB -0.210 32.308 32.500 0.031 0.000 0.736 41 K HN 0.038 nan 8.250 nan 0.000 0.463 42 R N -0.579 120.007 120.500 0.143 0.000 3.081 42 R HA 0.070 4.410 4.340 -0.000 0.000 0.280 42 R C -0.367 175.916 176.300 -0.029 0.000 1.372 42 R CA 0.007 56.134 56.100 0.045 0.000 1.242 42 R CB -0.121 30.165 30.300 -0.024 0.000 1.316 42 R HN 0.161 nan 8.270 nan 0.000 0.585 43 F N -1.129 118.788 119.950 -0.055 0.000 2.915 43 F HA 0.188 4.715 4.527 -0.000 0.000 0.347 43 F C -0.348 175.433 175.800 -0.031 0.000 1.104 43 F CA -0.363 57.612 58.000 -0.041 0.000 1.126 43 F CB 0.887 39.858 39.000 -0.048 0.000 1.145 43 F HN -0.036 nan 8.300 nan 0.000 0.541 44 L N 0.927 122.220 121.223 0.117 0.000 2.828 44 L HA 0.366 4.706 4.340 -0.000 0.000 0.233 44 L C 1.176 178.062 176.870 0.026 0.000 1.250 44 L CA -0.651 54.226 54.840 0.061 0.000 1.125 44 L CB -0.982 41.105 42.059 0.046 0.000 1.432 44 L HN 0.217 nan 8.230 nan 0.000 0.444 45 S N -0.007 115.700 115.700 0.011 0.000 3.890 45 S HA -0.363 4.107 4.470 -0.000 0.000 0.541 45 S C 1.069 175.669 174.600 0.000 0.000 1.818 45 S CA 1.596 59.795 58.200 -0.002 0.000 3.885 45 S CB -0.331 62.871 63.200 0.003 0.000 1.602 45 S HN 0.542 nan 8.310 nan 0.000 0.782 46 E N 0.474 120.676 120.200 0.003 0.000 2.639 46 E HA 0.174 4.524 4.350 -0.000 0.000 0.225 46 E C 1.626 178.233 176.600 0.011 0.000 0.921 46 E CA 0.846 57.249 56.400 0.005 0.000 1.184 46 E CB 0.688 30.389 29.700 0.001 0.000 1.160 46 E HN 0.881 nan 8.360 nan 0.000 0.547 47 T N -2.968 111.594 114.554 0.013 0.000 3.060 47 T HA 0.340 4.690 4.350 -0.000 0.000 0.249 47 T C 1.483 176.198 174.700 0.024 0.000 1.079 47 T CA 0.710 62.821 62.100 0.017 0.000 1.013 47 T CB 0.877 69.754 68.868 0.015 0.000 0.975 47 T HN 0.165 nan 8.240 nan 0.000 0.518 48 G N 1.608 110.421 108.800 0.022 0.000 2.259 48 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 48 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 48 G C 0.072 174.976 174.900 0.008 0.000 1.001 48 G CA -0.375 44.739 45.100 0.023 0.000 0.627 48 G HN 0.585 nan 8.290 nan 0.000 0.501 49 K N 1.160 121.566 120.400 0.009 0.000 2.414 49 K HA 0.350 4.670 4.320 -0.000 0.000 0.272 49 K C 1.023 177.628 176.600 0.009 0.000 0.993 49 K CA -0.350 55.938 56.287 0.002 0.000 0.964 49 K CB 0.809 33.313 32.500 0.007 0.000 0.925 49 K HN 0.167 nan 8.250 nan 0.000 0.487 50 I N 2.626 123.199 120.570 0.004 0.000 2.993 50 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 50 I C 0.646 176.789 176.117 0.043 0.000 1.215 50 I CA 0.206 61.524 61.300 0.029 0.000 1.393 50 I CB -0.070 37.939 38.000 0.015 0.000 1.371 50 I HN 0.426 nan 8.210 nan 0.000 0.602 51 L N 4.927 126.195 121.223 0.075 0.000 2.334 51 L HA 0.397 4.737 4.340 -0.000 0.000 0.276 51 L C -2.185 174.718 176.870 0.055 0.000 1.014 51 L CA -1.723 53.148 54.840 0.051 0.000 0.815 51 L CB 1.612 43.688 42.059 0.029 0.000 1.268 51 L HN 0.359 nan 8.230 nan 0.000 0.428 52 P HA 0.092 nan 4.420 nan 0.000 0.269 52 P C 0.035 177.355 177.300 0.035 0.000 1.217 52 P CA -0.164 62.953 63.100 0.028 0.000 0.783 52 P CB 0.509 32.218 31.700 0.015 0.000 0.898 53 R N 1.012 121.533 120.500 0.036 0.000 2.285 53 R HA -0.041 4.298 4.340 -0.000 0.000 0.213 53 R C 1.067 177.381 176.300 0.022 0.000 1.068 53 R CA 0.853 56.977 56.100 0.039 0.000 1.004 53 R CB -0.230 30.092 30.300 0.036 0.000 0.873 53 R HN 0.415 nan 8.270 nan 0.000 0.467 54 R N 0.257 120.765 120.500 0.014 0.000 2.547 54 R HA 0.162 4.502 4.340 -0.000 0.000 0.258 54 R C 0.835 177.132 176.300 -0.005 0.000 1.115 54 R CA 0.089 56.192 56.100 0.005 0.000 1.152 54 R CB 0.381 30.683 30.300 0.004 0.000 1.221 54 R HN -0.000 nan 8.270 nan 0.000 0.539 55 R N -1.964 118.531 120.500 -0.009 0.000 2.357 55 R HA -0.017 4.323 4.340 -0.000 0.000 0.094 55 R C 1.502 177.766 176.300 -0.060 0.000 0.858 55 R CA 1.226 57.306 56.100 -0.033 0.000 2.620 55 R CB 0.035 30.314 30.300 -0.035 0.000 1.431 55 R HN 0.284 nan 8.270 nan 0.000 0.514 56 T N -2.534 112.004 114.554 -0.027 0.000 3.037 56 T HA 0.156 4.506 4.350 -0.000 0.000 0.252 56 T C 1.293 176.013 174.700 0.034 0.000 1.073 56 T CA 0.974 63.056 62.100 -0.030 0.000 1.091 56 T CB 0.440 69.376 68.868 0.113 0.000 0.935 56 T HN 0.341 nan 8.240 nan 0.000 0.488 57 G N 1.690 110.511 108.800 0.035 0.000 2.321 57 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.287 57 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.287 57 G C -0.226 174.714 174.900 0.066 0.000 1.018 57 G CA 0.456 45.580 45.100 0.041 0.000 0.855 57 G HN 0.592 nan 8.290 nan 0.000 0.507 58 L N 0.620 121.900 121.223 0.095 0.000 2.399 58 L HA 0.673 5.013 4.340 -0.000 0.000 0.265 58 L C 1.294 178.199 176.870 0.059 0.000 1.089 58 L CA 0.076 54.975 54.840 0.098 0.000 0.802 58 L CB 1.471 43.618 42.059 0.146 0.000 1.180 58 L HN 0.421 nan 8.230 nan 0.000 0.454 59 S N 0.543 116.267 115.700 0.041 0.000 2.608 59 S HA 0.407 4.877 4.470 -0.000 0.000 0.261 59 S C 1.303 175.919 174.600 0.028 0.000 1.314 59 S CA -0.132 58.084 58.200 0.026 0.000 0.992 59 S CB 0.804 64.012 63.200 0.014 0.000 0.935 59 S HN 0.762 nan 8.310 nan 0.000 0.564 60 A N 2.015 124.847 122.820 0.020 0.000 1.870 60 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 60 A C 2.159 179.754 177.584 0.018 0.000 1.224 60 A CA 2.351 54.399 52.037 0.019 0.000 0.650 60 A CB -1.422 17.585 19.000 0.012 0.000 0.836 60 A HN 1.009 nan 8.150 nan 0.000 0.454 61 K N -0.337 120.070 120.400 0.012 0.000 2.059 61 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 61 K C 1.973 178.580 176.600 0.012 0.000 1.050 61 K CA 2.092 58.384 56.287 0.009 0.000 0.927 61 K CB -0.287 32.215 32.500 0.003 0.000 0.714 61 K HN 0.676 nan 8.250 nan 0.000 0.447 62 E N 0.195 120.406 120.200 0.017 0.000 2.012 62 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 62 E C 2.166 178.790 176.600 0.040 0.000 1.007 62 E CA 1.663 58.079 56.400 0.027 0.000 0.816 62 E CB -0.166 29.558 29.700 0.039 0.000 0.762 62 E HN 0.287 nan 8.360 nan 0.000 0.451 63 Q N 0.927 120.759 119.800 0.053 0.000 2.242 63 Q HA -0.233 4.107 4.340 -0.000 0.000 0.211 63 Q C 1.825 177.844 176.000 0.032 0.000 0.992 63 Q CA 1.771 57.609 55.803 0.059 0.000 0.889 63 Q CB 0.001 28.774 28.738 0.058 0.000 0.913 63 Q HN 0.165 nan 8.270 nan 0.000 0.422 64 R N -0.586 119.926 120.500 0.020 0.000 2.055 64 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 64 R C 2.420 178.721 176.300 0.002 0.000 1.135 64 R CA 1.489 57.594 56.100 0.008 0.000 0.959 64 R CB -0.502 29.802 30.300 0.007 0.000 0.854 64 R HN 0.395 nan 8.270 nan 0.000 0.431 65 I N 1.393 121.965 120.570 0.005 0.000 2.423 65 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 65 I C 2.444 178.557 176.117 -0.006 0.000 1.151 65 I CA 0.784 62.086 61.300 0.003 0.000 1.421 65 I CB -0.550 37.454 38.000 0.007 0.000 1.079 65 I HN 0.094 nan 8.210 nan 0.000 0.431 66 L N 2.034 123.249 121.223 -0.014 0.000 1.973 66 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 66 L C 2.684 179.510 176.870 -0.074 0.000 1.073 66 L CA 2.287 57.089 54.840 -0.063 0.000 0.746 66 L CB -0.950 41.066 42.059 -0.072 0.000 0.891 66 L HN 0.158 nan 8.230 nan 0.000 0.433 67 A N -0.760 122.033 122.820 -0.045 0.000 1.933 67 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 67 A C 2.125 179.681 177.584 -0.047 0.000 1.175 67 A CA 1.778 53.787 52.037 -0.047 0.000 0.628 67 A CB -0.640 18.344 19.000 -0.027 0.000 0.814 67 A HN 0.447 nan 8.150 nan 0.000 0.444 68 K N -0.023 120.359 120.400 -0.031 0.000 2.585 68 K HA -0.041 4.279 4.320 -0.000 0.000 0.194 68 K C 1.550 178.136 176.600 -0.024 0.000 1.037 68 K CA 1.506 57.778 56.287 -0.026 0.000 0.964 68 K CB -0.336 32.155 32.500 -0.014 0.000 0.787 68 K HN 0.788 nan 8.250 nan 0.000 0.488 69 T N -3.750 110.791 114.554 -0.022 0.000 3.028 69 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 69 T C 1.816 176.507 174.700 -0.014 0.000 0.979 69 T CA -0.259 61.846 62.100 0.008 0.000 1.004 69 T CB -0.256 68.641 68.868 0.048 0.000 1.120 69 T HN -0.024 nan 8.240 nan 0.000 0.482 70 I N 1.906 122.440 120.570 -0.060 0.000 2.151 70 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 70 I C 2.688 178.752 176.117 -0.089 0.000 1.080 70 I CA 1.623 62.874 61.300 -0.082 0.000 1.339 70 I CB -0.345 37.593 38.000 -0.102 0.000 1.039 70 I HN 0.206 nan 8.210 nan 0.000 0.409 71 K N 0.426 120.763 120.400 -0.104 0.000 2.063 71 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 71 K C 2.260 178.807 176.600 -0.088 0.000 1.048 71 K CA 1.389 57.593 56.287 -0.137 0.000 0.928 71 K CB -0.173 32.260 32.500 -0.111 0.000 0.713 71 K HN 0.291 nan 8.250 nan 0.000 0.442 72 R N 0.332 120.794 120.500 -0.063 0.000 2.082 72 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 72 R C 2.471 178.755 176.300 -0.027 0.000 1.136 72 R CA 1.522 57.574 56.100 -0.079 0.000 0.935 72 R CB -0.591 29.614 30.300 -0.159 0.000 0.842 72 R HN 0.211 nan 8.270 nan 0.000 0.430 73 A N 1.698 124.534 122.820 0.026 0.000 1.892 73 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 73 A C 2.154 179.784 177.584 0.078 0.000 1.188 73 A CA 1.707 53.789 52.037 0.075 0.000 0.631 73 A CB -0.549 18.496 19.000 0.075 0.000 0.822 73 A HN 0.313 nan 8.150 nan 0.000 0.447 74 R N -0.494 120.030 120.500 0.040 0.000 2.103 74 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 74 R C 1.948 178.498 176.300 0.417 0.000 1.142 74 R CA 1.704 57.879 56.100 0.125 0.000 0.960 74 R CB -0.632 29.474 30.300 -0.324 0.000 0.858 74 R HN 0.577 nan 8.270 nan 0.000 0.439 75 I N 0.813 121.548 120.570 0.275 0.000 2.394 75 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 75 I C 1.641 177.832 176.117 0.123 0.000 1.136 75 I CA 0.778 62.224 61.300 0.243 0.000 1.425 75 I CB -0.079 38.001 38.000 0.134 0.000 1.079 75 I HN 0.145 nan 8.210 nan 0.000 0.425 76 L N 0.357 121.637 121.223 0.094 0.000 2.599 76 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 76 L C 1.837 178.751 176.870 0.074 0.000 1.141 76 L CA 1.230 56.111 54.840 0.067 0.000 0.877 76 L CB -1.447 40.657 42.059 0.074 0.000 1.009 76 L HN 0.505 nan 8.230 nan 0.000 0.447 77 G N 0.071 108.933 108.800 0.105 0.000 2.234 77 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 77 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 77 G C 1.198 176.149 174.900 0.085 0.000 0.987 77 G CA 0.609 45.763 45.100 0.090 0.000 0.625 77 G HN 0.390 nan 8.290 nan 0.000 0.532 78 L N -0.575 120.697 121.223 0.082 0.000 2.265 78 L HA 0.269 4.609 4.340 -0.000 0.000 0.215 78 L C 1.464 178.372 176.870 0.063 0.000 1.117 78 L CA 0.844 55.723 54.840 0.066 0.000 0.782 78 L CB -0.174 41.927 42.059 0.070 0.000 0.914 78 L HN 0.327 nan 8.230 nan 0.000 0.441 79 L N -1.203 120.070 121.223 0.082 0.000 2.350 79 L HA 0.487 4.827 4.340 -0.000 0.000 0.260 79 L C -2.287 174.657 176.870 0.124 0.000 1.015 79 L CA -1.864 53.018 54.840 0.070 0.000 0.821 79 L CB 2.766 44.843 42.059 0.031 0.000 1.370 79 L HN -0.289 nan 8.230 nan 0.000 0.416 80 P HA 0.227 nan 4.420 nan 0.000 0.282 80 P C -0.361 177.071 177.300 0.219 0.000 1.287 80 P CA -0.111 63.093 63.100 0.173 0.000 0.792 80 P CB 1.290 33.052 31.700 0.103 0.000 1.163 81 F N -1.833 118.121 119.950 0.008 0.000 2.711 81 F HA 0.272 4.799 4.527 0.000 0.000 0.296 81 F C 1.108 176.913 175.800 0.009 0.000 1.096 81 F CA 0.645 58.649 58.000 0.007 0.000 1.280 81 F CB 0.564 39.566 39.000 0.004 0.000 1.060 81 F HN 0.301 nan 8.300 nan 0.000 0.608 82 T N 0.079 114.744 114.554 0.185 0.000 2.983 82 T HA 0.405 4.755 4.350 -0.000 0.000 0.357 82 T C -2.273 172.473 174.700 0.078 0.000 1.830 82 T CA -0.670 61.492 62.100 0.103 0.000 1.080 82 T CB 1.133 70.061 68.868 0.099 0.000 1.675 82 T HN 0.211 nan 8.240 nan 0.000 0.497 83 E N 2.422 122.653 120.200 0.052 0.000 2.347 83 E HA 0.499 4.849 4.350 -0.000 0.000 0.285 83 E C -1.214 175.403 176.600 0.028 0.000 0.925 83 E CA -1.341 55.082 56.400 0.038 0.000 0.779 83 E CB 1.241 30.962 29.700 0.036 0.000 1.233 83 E HN 0.225 nan 8.360 nan 0.000 0.414 84 K N 1.655 122.069 120.400 0.023 0.000 2.436 84 K HA 0.152 4.472 4.320 -0.000 0.000 0.275 84 K C 0.074 176.682 176.600 0.014 0.000 0.999 84 K CA -0.565 55.733 56.287 0.017 0.000 0.980 84 K CB 0.494 33.002 32.500 0.015 0.000 0.919 84 K HN 0.525 nan 8.250 nan 0.000 0.484 85 L N 3.122 124.352 121.223 0.012 0.000 2.540 85 L HA -0.033 4.307 4.340 -0.000 0.000 0.276 85 L C -0.538 176.336 176.870 0.007 0.000 1.212 85 L CA 0.409 55.255 54.840 0.009 0.000 0.893 85 L CB 0.502 42.566 42.059 0.008 0.000 1.138 85 L HN 0.248 nan 8.230 nan 0.000 0.491 86 V N 6.051 125.969 119.914 0.006 0.000 2.547 86 V HA 0.553 4.673 4.120 -0.000 0.000 0.299 86 V C 0.118 176.214 176.094 0.003 0.000 1.040 86 V CA -0.984 61.319 62.300 0.005 0.000 0.913 86 V CB 1.348 33.173 31.823 0.005 0.000 0.992 86 V HN 0.843 nan 8.190 nan 0.000 0.449 87 R N 2.688 123.190 120.500 0.003 0.000 1.558 87 R HA -0.123 4.217 4.340 -0.000 0.000 0.397 87 R C -1.044 175.257 176.300 0.002 0.000 1.289 87 R CA 0.320 56.421 56.100 0.002 0.000 1.129 87 R CB -0.163 30.138 30.300 0.001 0.000 3.317 87 R HN 0.722 nan 8.270 nan 0.000 0.487 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543