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 2j02_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 0.000 176.599 176.600 -0.001 0.000 0.000 19 K CA 0.000 56.288 56.287 0.002 0.000 0.000 19 K CB 0.000 32.501 32.500 0.001 0.000 0.000 20 A N 1.589 124.410 122.820 0.000 0.000 1.558 20 A HA 0.244 4.564 4.320 0.000 0.000 0.243 20 A C -1.503 176.080 177.584 -0.002 0.000 1.426 20 A CA -0.763 51.271 52.037 -0.005 0.000 1.328 20 A CB 0.023 19.015 19.000 -0.015 0.000 0.887 20 A HN -0.054 nan 8.150 nan 0.000 0.636 21 K N 1.655 122.061 120.400 0.010 0.000 2.402 21 K HA 0.217 4.537 4.320 0.000 0.000 0.285 21 K C 1.536 178.149 176.600 0.022 0.000 1.054 21 K CA -0.053 56.250 56.287 0.026 0.000 1.001 21 K CB 1.045 33.569 32.500 0.039 0.000 0.946 21 K HN 0.506 nan 8.250 nan 0.000 0.473 22 V N 3.218 123.137 119.914 0.009 0.000 2.568 22 V HA -0.300 3.820 4.120 0.000 0.000 0.253 22 V C 2.319 178.446 176.094 0.054 0.000 1.072 22 V CA 1.885 64.151 62.300 -0.055 0.000 1.084 22 V CB -0.548 31.166 31.823 -0.181 0.000 0.676 22 V HN 0.687 nan 8.190 nan 0.000 0.469 23 K N 1.885 122.376 120.400 0.152 0.000 2.044 23 K HA -0.206 4.114 4.320 0.000 0.000 0.210 23 K C 1.989 178.695 176.600 0.177 0.000 1.049 23 K CA 2.290 58.710 56.287 0.222 0.000 0.927 23 K CB -0.724 31.869 32.500 0.156 0.000 0.713 23 K HN 0.388 nan 8.250 nan 0.000 0.443 24 A N -0.410 122.469 122.820 0.099 0.000 1.930 24 A HA -0.035 4.285 4.320 0.000 0.000 0.215 24 A C 2.146 179.767 177.584 0.062 0.000 1.176 24 A CA 1.726 53.807 52.037 0.073 0.000 0.632 24 A CB -1.008 18.017 19.000 0.043 0.000 0.819 24 A HN 0.466 nan 8.150 nan 0.000 0.445 25 T N 0.608 115.180 114.554 0.030 0.000 2.882 25 T HA -0.079 4.271 4.350 0.000 0.000 0.268 25 T C 0.639 175.343 174.700 0.008 0.000 1.104 25 T CA 1.399 63.494 62.100 -0.007 0.000 1.118 25 T CB -0.700 68.127 68.868 -0.069 0.000 0.831 25 T HN 0.398 nan 8.240 nan 0.000 0.529 26 L N -2.040 119.231 121.223 0.079 0.000 2.183 26 L HA 0.785 5.125 4.340 0.000 0.000 0.253 26 L C 1.088 178.072 176.870 0.191 0.000 1.048 26 L CA -1.376 53.545 54.840 0.135 0.000 0.890 26 L CB 1.040 43.212 42.059 0.188 0.000 1.476 26 L HN -0.000 nan 8.230 nan 0.000 0.455 27 G N -1.125 107.814 108.800 0.232 0.000 3.194 27 G HA2 0.317 4.277 3.960 0.000 0.000 0.160 27 G HA3 0.317 4.277 3.960 0.000 0.000 0.160 27 G C -0.691 174.292 174.900 0.139 0.000 1.267 27 G CA -0.432 44.761 45.100 0.155 0.000 0.962 27 G HN 0.575 nan 8.290 nan 0.000 0.612 28 E N 1.267 121.509 120.200 0.070 0.000 1.802 28 E HA 0.251 4.601 4.350 0.000 0.000 0.265 28 E C -1.122 175.504 176.600 0.043 0.000 1.168 28 E CA -0.186 56.206 56.400 -0.012 0.000 1.033 28 E CB -0.110 29.584 29.700 -0.010 0.000 1.095 28 E HN 0.313 nan 8.360 nan 0.000 0.436 29 F N -0.161 119.808 119.950 0.032 0.000 2.427 29 F HA 0.334 4.861 4.527 -0.000 0.000 0.346 29 F C -0.062 175.752 175.800 0.023 0.000 1.120 29 F CA -2.062 55.958 58.000 0.034 0.000 1.033 29 F CB 0.814 39.851 39.000 0.063 0.000 1.126 29 F HN -0.062 nan 8.300 nan 0.000 0.462 30 D N 6.196 126.688 120.400 0.154 0.000 2.357 30 D HA 0.023 4.663 4.640 0.000 0.000 0.265 30 D C 0.756 177.176 176.300 0.200 0.000 1.334 30 D CA -0.200 53.846 54.000 0.076 0.000 0.984 30 D CB 0.343 41.174 40.800 0.052 0.000 1.077 30 D HN 0.757 nan 8.370 nan 0.000 0.514 31 L N 1.817 123.140 121.223 0.167 0.000 2.873 31 L HA 0.374 4.714 4.340 0.000 0.000 0.252 31 L C 0.922 177.856 176.870 0.107 0.000 1.266 31 L CA -0.150 54.850 54.840 0.266 0.000 1.111 31 L CB -0.206 42.035 42.059 0.304 0.000 1.440 31 L HN 0.182 nan 8.230 nan 0.000 0.427 32 R N -0.122 120.432 120.500 0.090 0.000 2.590 32 R HA 0.192 4.532 4.340 0.000 0.000 0.410 32 R C -0.557 175.800 176.300 0.095 0.000 1.010 32 R CA -0.242 55.904 56.100 0.078 0.000 1.155 32 R CB 0.369 30.700 30.300 0.051 0.000 1.455 32 R HN 0.388 nan 8.270 nan 0.000 0.567 33 D N 0.213 120.652 120.400 0.066 0.000 2.344 33 D HA 0.024 4.664 4.640 0.000 0.000 0.239 33 D C -0.441 175.842 176.300 -0.027 0.000 1.064 33 D CA -0.728 53.243 54.000 -0.048 0.000 0.829 33 D CB 0.750 41.510 40.800 -0.067 0.000 1.129 33 D HN 0.283 nan 8.370 nan 0.000 0.506 34 Y N 2.195 122.508 120.300 0.022 0.000 2.881 34 Y HA 0.483 5.033 4.550 0.000 0.000 0.369 34 Y C 0.921 176.834 175.900 0.021 0.000 1.066 34 Y CA -0.453 57.656 58.100 0.016 0.000 1.616 34 Y CB 0.193 38.660 38.460 0.011 0.000 1.436 34 Y HN 0.258 nan 8.280 nan 0.000 0.505 35 R N -0.065 120.350 120.500 -0.142 0.000 2.773 35 R HA 0.018 4.358 4.340 0.000 0.000 0.196 35 R C 0.415 176.687 176.300 -0.047 0.000 0.938 35 R CA 0.290 56.330 56.100 -0.100 0.000 1.265 35 R CB -0.070 30.099 30.300 -0.218 0.000 1.668 35 R HN 0.329 nan 8.270 nan 0.000 0.583 36 N N 3.774 122.446 118.700 -0.047 0.000 3.085 36 N HA -0.058 4.682 4.740 0.000 0.000 0.313 36 N C 1.383 176.887 175.510 -0.010 0.000 1.277 36 N CA 0.564 53.601 53.050 -0.022 0.000 1.150 36 N CB -0.093 38.389 38.487 -0.009 0.000 1.437 36 N HN 0.097 nan 8.380 nan 0.000 0.558 37 V N -1.269 118.646 119.914 0.002 0.000 2.265 37 V HA -0.420 3.700 4.120 0.000 0.000 0.259 37 V C 1.963 178.061 176.094 0.006 0.000 1.084 37 V CA 2.090 64.400 62.300 0.017 0.000 1.076 37 V CB -0.974 30.863 31.823 0.023 0.000 0.680 37 V HN 0.388 nan 8.190 nan 0.000 0.452 38 E N 0.282 120.476 120.200 -0.011 0.000 2.108 38 E HA -0.223 4.127 4.350 0.000 0.000 0.203 38 E C 2.225 178.792 176.600 -0.055 0.000 1.022 38 E CA 2.178 58.561 56.400 -0.029 0.000 0.823 38 E CB -0.513 29.168 29.700 -0.032 0.000 0.744 38 E HN 0.676 nan 8.360 nan 0.000 0.456 39 V N 1.594 121.469 119.914 -0.064 0.000 2.220 39 V HA -0.309 3.811 4.120 0.000 0.000 0.242 39 V C 2.445 178.545 176.094 0.009 0.000 1.041 39 V CA 1.972 64.199 62.300 -0.121 0.000 0.990 39 V CB -0.852 30.862 31.823 -0.182 0.000 0.634 39 V HN 0.242 nan 8.190 nan 0.000 0.452 40 L N 0.025 121.310 121.223 0.102 0.000 1.997 40 L HA -0.324 4.016 4.340 0.000 0.000 0.227 40 L C 2.583 179.621 176.870 0.280 0.000 1.087 40 L CA 2.396 57.381 54.840 0.241 0.000 0.797 40 L CB -0.996 41.112 42.059 0.081 0.000 0.902 40 L HN 0.337 nan 8.230 nan 0.000 0.441 41 K N 0.657 121.118 120.400 0.102 0.000 2.318 41 K HA -0.260 4.060 4.320 0.000 0.000 0.204 41 K C 2.028 178.634 176.600 0.010 0.000 1.044 41 K CA 1.581 57.900 56.287 0.054 0.000 0.932 41 K CB -0.339 32.171 32.500 0.016 0.000 0.734 41 K HN 0.153 nan 8.250 nan 0.000 0.473 42 R N -0.920 119.533 120.500 -0.078 0.000 2.307 42 R HA 0.017 4.357 4.340 0.000 0.000 0.199 42 R C -0.096 175.960 176.300 -0.405 0.000 1.000 42 R CA 0.450 56.372 56.100 -0.297 0.000 1.023 42 R CB 0.049 30.053 30.300 -0.493 0.000 0.908 42 R HN 0.117 nan 8.270 nan 0.000 0.473 43 F N 0.255 120.168 119.950 -0.061 0.000 2.848 43 F HA 0.289 4.816 4.527 0.000 0.000 0.321 43 F C -0.563 175.221 175.800 -0.027 0.000 1.281 43 F CA -0.437 57.540 58.000 -0.039 0.000 1.209 43 F CB 0.838 39.816 39.000 -0.037 0.000 1.152 43 F HN -0.123 nan 8.300 nan 0.000 0.521 44 L N -0.040 121.240 121.223 0.094 0.000 3.132 44 L HA 0.217 4.557 4.340 0.000 0.000 0.333 44 L C 0.867 177.757 176.870 0.033 0.000 1.293 44 L CA -0.219 54.662 54.840 0.068 0.000 0.809 44 L CB -0.297 41.799 42.059 0.063 0.000 1.244 44 L HN 0.308 nan 8.230 nan 0.000 0.586 45 S N -0.366 115.348 115.700 0.023 0.000 3.687 45 S HA -0.322 4.148 4.470 0.000 0.000 0.619 45 S C 0.750 175.354 174.600 0.007 0.000 2.483 45 S CA 1.427 59.634 58.200 0.011 0.000 4.088 45 S CB -0.448 62.763 63.200 0.017 0.000 0.326 45 S HN 0.447 nan 8.310 nan 0.000 0.982 46 E N 0.447 120.653 120.200 0.009 0.000 2.921 46 E HA 0.316 4.666 4.350 0.000 0.000 0.203 46 E C 0.249 176.858 176.600 0.015 0.000 0.975 46 E CA 0.513 56.919 56.400 0.009 0.000 1.225 46 E CB 0.847 30.549 29.700 0.004 0.000 1.048 46 E HN 0.681 nan 8.360 nan 0.000 0.477 47 T N -1.751 112.815 114.554 0.020 0.000 3.016 47 T HA 0.257 4.607 4.350 0.000 0.000 0.271 47 T C 1.228 175.947 174.700 0.033 0.000 0.968 47 T CA 0.448 62.562 62.100 0.024 0.000 0.891 47 T CB 1.334 70.215 68.868 0.021 0.000 1.149 47 T HN 0.266 nan 8.240 nan 0.000 0.524 48 G N 2.324 111.144 108.800 0.033 0.000 2.213 48 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 48 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 48 G C 0.072 174.987 174.900 0.025 0.000 0.992 48 G CA -0.566 44.557 45.100 0.039 0.000 0.632 48 G HN 0.364 nan 8.290 nan 0.000 0.511 49 K N 1.449 121.862 120.400 0.022 0.000 2.524 49 K HA 0.187 4.507 4.320 0.000 0.000 0.279 49 K C 1.236 177.848 176.600 0.019 0.000 0.993 49 K CA -0.019 56.276 56.287 0.014 0.000 1.030 49 K CB 0.801 33.310 32.500 0.016 0.000 0.891 49 K HN 0.299 nan 8.250 nan 0.000 0.488 50 I N 2.692 123.265 120.570 0.005 0.000 3.060 50 I HA 0.052 4.222 4.170 0.000 0.000 0.285 50 I C 0.947 177.086 176.117 0.036 0.000 1.190 50 I CA -0.252 61.056 61.300 0.013 0.000 1.363 50 I CB -0.162 37.827 38.000 -0.018 0.000 1.396 50 I HN 0.355 nan 8.210 nan 0.000 0.607 51 L N 5.018 126.279 121.223 0.064 0.000 2.329 51 L HA 0.409 4.749 4.340 0.000 0.000 0.279 51 L C -2.123 174.782 176.870 0.059 0.000 1.014 51 L CA -1.732 53.153 54.840 0.076 0.000 0.814 51 L CB 1.827 43.964 42.059 0.131 0.000 1.257 51 L HN 0.389 nan 8.230 nan 0.000 0.424 52 P HA 0.142 nan 4.420 nan 0.000 0.272 52 P C -0.060 177.268 177.300 0.047 0.000 1.230 52 P CA -0.373 62.747 63.100 0.035 0.000 0.788 52 P CB 0.914 32.629 31.700 0.026 0.000 0.949 53 R N 0.808 121.330 120.500 0.037 0.000 2.120 53 R HA -0.090 4.250 4.340 0.000 0.000 0.234 53 R C 2.239 178.566 176.300 0.045 0.000 1.123 53 R CA 1.280 57.407 56.100 0.044 0.000 0.975 53 R CB -0.416 29.902 30.300 0.030 0.000 0.866 53 R HN 0.469 nan 8.270 nan 0.000 0.446 54 R N 0.120 120.641 120.500 0.035 0.000 2.417 54 R HA -0.080 4.260 4.340 0.000 0.000 0.220 54 R C 1.207 177.528 176.300 0.034 0.000 1.128 54 R CA 0.823 56.941 56.100 0.030 0.000 1.048 54 R CB 0.078 30.391 30.300 0.022 0.000 0.835 54 R HN 0.156 nan 8.270 nan 0.000 0.483 55 R N -2.140 118.389 120.500 0.048 0.000 3.062 55 R HA 0.030 4.370 4.340 0.000 0.000 0.161 55 R C 2.116 178.464 176.300 0.081 0.000 0.778 55 R CA 1.287 57.417 56.100 0.050 0.000 1.168 55 R CB -0.679 29.648 30.300 0.044 0.000 1.618 55 R HN 0.235 nan 8.270 nan 0.000 0.566 56 T N -0.999 113.628 114.554 0.123 0.000 2.759 56 T HA -0.049 4.301 4.350 0.000 0.000 0.269 56 T C 1.580 176.382 174.700 0.169 0.000 1.042 56 T CA 1.606 63.834 62.100 0.214 0.000 1.140 56 T CB -0.451 68.544 68.868 0.212 0.000 0.864 56 T HN 0.487 nan 8.240 nan 0.000 0.455 57 G N 1.060 109.923 108.800 0.106 0.000 2.168 57 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 57 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 57 G C -0.059 174.890 174.900 0.082 0.000 0.997 57 G CA 0.389 45.538 45.100 0.082 0.000 0.708 57 G HN 0.607 nan 8.290 nan 0.000 0.520 58 L N 0.272 121.548 121.223 0.088 0.000 2.490 58 L HA 0.723 5.063 4.340 0.000 0.000 0.245 58 L C 1.266 178.156 176.870 0.033 0.000 1.185 58 L CA 0.310 55.190 54.840 0.066 0.000 0.813 58 L CB 0.915 43.010 42.059 0.060 0.000 1.233 58 L HN 0.222 nan 8.230 nan 0.000 0.489 59 S N -0.698 115.011 115.700 0.016 0.000 2.610 59 S HA 0.534 5.004 4.470 0.000 0.000 0.273 59 S C 1.132 175.732 174.600 -0.001 0.000 1.274 59 S CA -0.109 58.094 58.200 0.005 0.000 1.023 59 S CB 1.183 64.381 63.200 -0.003 0.000 0.962 59 S HN 0.691 nan 8.310 nan 0.000 0.523 60 A N 4.175 126.994 122.820 -0.002 0.000 1.870 60 A HA -0.200 4.120 4.320 0.000 0.000 0.219 60 A C 2.088 179.665 177.584 -0.012 0.000 1.224 60 A CA 2.345 54.379 52.037 -0.006 0.000 0.650 60 A CB -1.292 17.705 19.000 -0.005 0.000 0.836 60 A HN 0.984 nan 8.150 nan 0.000 0.454 61 K N -0.452 119.941 120.400 -0.013 0.000 2.107 61 K HA -0.286 4.034 4.320 0.000 0.000 0.211 61 K C 1.967 178.554 176.600 -0.021 0.000 1.049 61 K CA 2.223 58.500 56.287 -0.016 0.000 0.927 61 K CB -0.204 32.286 32.500 -0.017 0.000 0.714 61 K HN 0.746 nan 8.250 nan 0.000 0.452 62 E N -0.154 120.033 120.200 -0.022 0.000 2.005 62 E HA -0.230 4.120 4.350 0.000 0.000 0.191 62 E C 2.091 178.670 176.600 -0.035 0.000 0.987 62 E CA 1.054 57.437 56.400 -0.028 0.000 0.814 62 E CB -0.192 29.496 29.700 -0.020 0.000 0.772 62 E HN 0.191 nan 8.360 nan 0.000 0.453 63 Q N 1.245 121.029 119.800 -0.027 0.000 2.224 63 Q HA -0.259 4.081 4.340 0.000 0.000 0.213 63 Q C 1.850 177.823 176.000 -0.043 0.000 0.998 63 Q CA 1.820 57.602 55.803 -0.035 0.000 0.895 63 Q CB -0.021 28.708 28.738 -0.015 0.000 0.926 63 Q HN 0.137 nan 8.270 nan 0.000 0.417 64 R N -0.630 119.850 120.500 -0.033 0.000 2.082 64 R HA -0.094 4.246 4.340 0.000 0.000 0.218 64 R C 2.353 178.630 176.300 -0.038 0.000 1.171 64 R CA 1.360 57.441 56.100 -0.032 0.000 0.914 64 R CB -1.093 29.193 30.300 -0.024 0.000 0.806 64 R HN 0.483 nan 8.270 nan 0.000 0.453 65 I N 0.706 121.258 120.570 -0.030 0.000 2.354 65 I HA -0.306 3.864 4.170 0.000 0.000 0.258 65 I C 2.091 178.188 176.117 -0.033 0.000 1.111 65 I CA 1.528 62.813 61.300 -0.024 0.000 1.390 65 I CB -0.795 37.195 38.000 -0.017 0.000 1.072 65 I HN 0.152 nan 8.210 nan 0.000 0.441 66 L N 1.323 122.509 121.223 -0.061 0.000 1.982 66 L HA 0.135 4.475 4.340 0.000 0.000 0.206 66 L C 2.703 179.513 176.870 -0.099 0.000 1.078 66 L CA 2.207 56.983 54.840 -0.108 0.000 0.749 66 L CB -1.303 40.637 42.059 -0.199 0.000 0.894 66 L HN 0.252 nan 8.230 nan 0.000 0.436 67 A N -0.542 122.223 122.820 -0.092 0.000 1.971 67 A HA -0.334 3.986 4.320 0.000 0.000 0.222 67 A C 2.207 179.749 177.584 -0.068 0.000 1.182 67 A CA 2.412 54.403 52.037 -0.077 0.000 0.649 67 A CB -0.684 18.279 19.000 -0.061 0.000 0.818 67 A HN 0.479 nan 8.150 nan 0.000 0.458 68 K N -0.494 119.874 120.400 -0.054 0.000 1.965 68 K HA -0.077 4.243 4.320 0.000 0.000 0.214 68 K C 2.336 178.915 176.600 -0.035 0.000 1.042 68 K CA 2.049 58.309 56.287 -0.045 0.000 0.950 68 K CB -1.380 31.100 32.500 -0.032 0.000 0.733 68 K HN 0.658 nan 8.250 nan 0.000 0.441 69 T N 0.796 115.346 114.554 -0.007 0.000 2.684 69 T HA -0.234 4.116 4.350 0.000 0.000 0.267 69 T C 1.835 176.554 174.700 0.033 0.000 1.032 69 T CA 1.636 63.764 62.100 0.046 0.000 1.155 69 T CB -0.537 68.374 68.868 0.072 0.000 0.857 69 T HN -0.030 nan 8.240 nan 0.000 0.457 70 I N 2.214 122.773 120.570 -0.020 0.000 2.052 70 I HA -0.172 3.998 4.170 0.000 0.000 0.235 70 I C 2.640 178.729 176.117 -0.046 0.000 1.046 70 I CA 1.703 62.985 61.300 -0.030 0.000 1.308 70 I CB -1.248 36.713 38.000 -0.064 0.000 1.031 70 I HN 0.359 nan 8.210 nan 0.000 0.395 71 K N 0.228 120.572 120.400 -0.092 0.000 2.052 71 K HA -0.253 4.067 4.320 0.000 0.000 0.215 71 K C 2.188 178.736 176.600 -0.086 0.000 1.053 71 K CA 1.842 58.044 56.287 -0.141 0.000 0.934 71 K CB -0.329 32.090 32.500 -0.134 0.000 0.717 71 K HN 0.279 nan 8.250 nan 0.000 0.450 72 R N 0.217 120.680 120.500 -0.062 0.000 2.122 72 R HA -0.240 4.100 4.340 0.000 0.000 0.236 72 R C 2.510 178.800 176.300 -0.016 0.000 1.129 72 R CA 1.807 57.857 56.100 -0.082 0.000 0.925 72 R CB -0.738 29.464 30.300 -0.163 0.000 0.850 72 R HN 0.318 nan 8.270 nan 0.000 0.431 73 A N 1.005 123.868 122.820 0.071 0.000 1.873 73 A HA -0.258 4.062 4.320 0.000 0.000 0.218 73 A C 2.157 179.816 177.584 0.125 0.000 1.193 73 A CA 1.842 53.968 52.037 0.147 0.000 0.629 73 A CB -0.680 18.418 19.000 0.164 0.000 0.826 73 A HN 0.328 nan 8.150 nan 0.000 0.447 74 R N -0.693 119.860 120.500 0.089 0.000 2.140 74 R HA -0.202 4.138 4.340 0.000 0.000 0.250 74 R C 1.928 178.460 176.300 0.387 0.000 1.150 74 R CA 2.100 58.289 56.100 0.148 0.000 0.966 74 R CB -0.454 29.755 30.300 -0.151 0.000 0.869 74 R HN 0.648 nan 8.270 nan 0.000 0.445 75 I N 0.183 120.901 120.570 0.246 0.000 2.439 75 I HA -0.224 3.946 4.170 0.000 0.000 0.251 75 I C 1.474 177.679 176.117 0.147 0.000 1.139 75 I CA 0.503 61.958 61.300 0.258 0.000 1.438 75 I CB -0.035 38.047 38.000 0.136 0.000 1.085 75 I HN 0.208 nan 8.210 nan 0.000 0.427 76 L N 0.675 121.967 121.223 0.116 0.000 2.622 76 L HA 0.036 4.376 4.340 0.000 0.000 0.233 76 L C 1.397 178.321 176.870 0.090 0.000 1.156 76 L CA 1.152 56.048 54.840 0.093 0.000 0.866 76 L CB -1.739 40.393 42.059 0.122 0.000 0.980 76 L HN 0.521 nan 8.230 nan 0.000 0.448 77 G N 0.306 109.175 108.800 0.116 0.000 2.212 77 G HA2 -0.262 3.698 3.960 0.000 0.000 0.255 77 G HA3 -0.262 3.698 3.960 0.000 0.000 0.255 77 G C 0.671 175.623 174.900 0.087 0.000 1.062 77 G CA 0.310 45.461 45.100 0.086 0.000 0.815 77 G HN 0.413 nan 8.290 nan 0.000 0.497 78 L N -1.583 119.707 121.223 0.111 0.000 2.858 78 L HA 0.554 4.894 4.340 0.000 0.000 0.251 78 L C 0.732 177.658 176.870 0.093 0.000 1.149 78 L CA 0.090 54.984 54.840 0.090 0.000 0.955 78 L CB 0.561 42.675 42.059 0.091 0.000 1.289 78 L HN 0.224 nan 8.230 nan 0.000 0.542 79 L N 0.396 121.695 121.223 0.127 0.000 2.493 79 L HA 0.468 4.808 4.340 0.000 0.000 0.265 79 L C -2.515 174.462 176.870 0.178 0.000 0.954 79 L CA -1.534 53.376 54.840 0.117 0.000 0.844 79 L CB 2.950 45.060 42.059 0.085 0.000 1.302 79 L HN -0.265 nan 8.230 nan 0.000 0.405 80 P HA 0.020 nan 4.420 nan 0.000 0.260 80 P C 0.062 177.506 177.300 0.239 0.000 1.185 80 P CA 0.139 63.343 63.100 0.174 0.000 0.763 80 P CB 0.241 32.001 31.700 0.100 0.000 0.776 81 F N 1.340 121.298 119.950 0.012 0.000 2.259 81 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 81 F C 1.369 177.176 175.800 0.010 0.000 1.088 81 F CA 1.366 59.373 58.000 0.010 0.000 1.358 81 F CB 0.037 39.041 39.000 0.007 0.000 1.040 81 F HN 0.214 nan 8.300 nan 0.000 0.505 82 T N -1.073 113.610 114.554 0.216 0.000 2.770 82 T HA 0.417 4.767 4.350 0.000 0.000 0.323 82 T C -1.853 172.895 174.700 0.080 0.000 1.683 82 T CA -0.891 61.279 62.100 0.117 0.000 1.024 82 T CB 2.100 71.033 68.868 0.108 0.000 1.557 82 T HN 0.171 nan 8.240 nan 0.000 0.494 83 E N 1.501 121.734 120.200 0.054 0.000 2.397 83 E HA 0.450 4.800 4.350 0.000 0.000 0.293 83 E C -1.262 175.355 176.600 0.029 0.000 0.930 83 E CA -1.245 55.177 56.400 0.038 0.000 0.793 83 E CB 1.095 30.816 29.700 0.035 0.000 1.259 83 E HN 0.085 nan 8.360 nan 0.000 0.406 84 K N 1.602 122.016 120.400 0.022 0.000 2.336 84 K HA 0.173 4.493 4.320 0.000 0.000 0.262 84 K C 0.048 176.656 176.600 0.014 0.000 0.992 84 K CA -0.552 55.746 56.287 0.017 0.000 0.927 84 K CB 0.531 33.039 32.500 0.014 0.000 0.956 84 K HN 0.576 nan 8.250 nan 0.000 0.495 85 L N 1.812 123.042 121.223 0.012 0.000 2.397 85 L HA 0.152 4.492 4.340 0.000 0.000 0.271 85 L C -0.814 176.061 176.870 0.007 0.000 1.148 85 L CA -0.109 54.736 54.840 0.010 0.000 0.825 85 L CB 1.117 43.181 42.059 0.009 0.000 1.117 85 L HN 0.238 nan 8.230 nan 0.000 0.456 86 V N 6.143 126.061 119.914 0.006 0.000 2.384 86 V HA 0.511 4.631 4.120 0.000 0.000 0.287 86 V C 0.008 176.104 176.094 0.003 0.000 1.020 86 V CA -0.849 61.453 62.300 0.004 0.000 0.850 86 V CB 0.840 32.665 31.823 0.003 0.000 0.987 86 V HN 0.928 nan 8.190 nan 0.000 0.436 87 R N 3.349 123.850 120.500 0.003 0.000 1.328 87 R HA -0.195 4.145 4.340 0.000 0.000 0.395 87 R C -0.672 175.629 176.300 0.002 0.000 1.339 87 R CA 0.801 56.902 56.100 0.002 0.000 1.351 87 R CB 0.009 30.309 30.300 0.001 0.000 3.744 87 R HN 0.868 nan 8.270 nan 0.000 0.472 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 32.502 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543