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 3ogy_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 0.000 176.600 176.600 -0.000 0.000 0.000 19 K CA 0.000 56.289 56.287 0.003 0.000 0.000 19 K CB 0.000 32.501 32.500 0.002 0.000 0.000 20 A N 1.716 124.537 122.820 0.002 0.000 1.897 20 A HA 0.319 4.639 4.320 -0.000 0.000 0.285 20 A C -1.584 176.001 177.584 0.001 0.000 1.261 20 A CA -0.773 51.262 52.037 -0.004 0.000 0.936 20 A CB 0.334 19.326 19.000 -0.014 0.000 1.240 20 A HN -0.037 nan 8.150 nan 0.000 0.434 21 K N 1.977 122.383 120.400 0.011 0.000 2.338 21 K HA 0.223 4.543 4.320 -0.000 0.000 0.290 21 K C 1.279 177.892 176.600 0.022 0.000 1.069 21 K CA -0.248 56.054 56.287 0.026 0.000 0.941 21 K CB 1.141 33.663 32.500 0.038 0.000 1.023 21 K HN 0.467 nan 8.250 nan 0.000 0.477 22 V N 2.845 122.769 119.914 0.018 0.000 3.140 22 V HA -0.250 3.870 4.120 -0.000 0.000 0.269 22 V C 2.204 178.296 176.094 -0.005 0.000 1.149 22 V CA 1.619 63.893 62.300 -0.043 0.000 1.162 22 V CB -0.805 30.956 31.823 -0.103 0.000 0.756 22 V HN 0.654 nan 8.190 nan 0.000 0.523 23 K N 1.972 122.435 120.400 0.104 0.000 2.031 23 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 23 K C 2.003 178.691 176.600 0.146 0.000 1.049 23 K CA 1.673 58.077 56.287 0.194 0.000 0.939 23 K CB -0.483 32.130 32.500 0.189 0.000 0.717 23 K HN 0.326 nan 8.250 nan 0.000 0.438 24 A N -0.050 122.817 122.820 0.078 0.000 2.167 24 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 24 A C 1.730 179.325 177.584 0.019 0.000 1.151 24 A CA 1.399 53.469 52.037 0.056 0.000 0.735 24 A CB -0.748 18.274 19.000 0.037 0.000 0.802 24 A HN 0.439 nan 8.150 nan 0.000 0.467 25 T N 0.299 114.840 114.554 -0.021 0.000 3.155 25 T HA 0.246 4.596 4.350 -0.000 0.000 0.264 25 T C 0.376 175.021 174.700 -0.091 0.000 1.160 25 T CA 0.685 62.743 62.100 -0.069 0.000 1.075 25 T CB -0.530 68.265 68.868 -0.121 0.000 0.921 25 T HN 0.328 nan 8.240 nan 0.000 0.533 26 L N -1.363 119.828 121.223 -0.054 0.000 2.322 26 L HA 0.697 5.037 4.340 -0.000 0.000 0.252 26 L C 1.038 177.962 176.870 0.090 0.000 1.055 26 L CA -1.407 53.399 54.840 -0.055 0.000 0.849 26 L CB 1.395 43.292 42.059 -0.271 0.000 1.446 26 L HN 0.056 nan 8.230 nan 0.000 0.416 27 G N -0.593 108.284 108.800 0.127 0.000 2.975 27 G HA2 0.287 4.247 3.960 -0.000 0.000 0.159 27 G HA3 0.287 4.247 3.960 -0.000 0.000 0.159 27 G C -0.586 174.472 174.900 0.263 0.000 1.525 27 G CA -0.403 44.791 45.100 0.156 0.000 1.075 27 G HN 0.619 nan 8.290 nan 0.000 0.574 28 E N 0.550 120.853 120.200 0.171 0.000 2.105 28 E HA 0.412 4.762 4.350 -0.000 0.000 0.285 28 E C -1.236 175.475 176.600 0.185 0.000 1.055 28 E CA -0.089 56.379 56.400 0.113 0.000 0.843 28 E CB 0.690 30.414 29.700 0.041 0.000 1.067 28 E HN 0.362 nan 8.360 nan 0.000 0.398 29 F N -0.180 119.789 119.950 0.032 0.000 2.561 29 F HA 0.369 4.896 4.527 -0.000 0.000 0.313 29 F C -0.690 175.130 175.800 0.033 0.000 1.126 29 F CA -1.685 56.337 58.000 0.037 0.000 0.918 29 F CB 1.228 40.265 39.000 0.062 0.000 1.199 29 F HN 0.090 nan 8.300 nan 0.000 0.444 30 D N 5.584 126.008 120.400 0.040 0.000 2.374 30 D HA 0.135 4.775 4.640 -0.000 0.000 0.240 30 D C 0.530 176.863 176.300 0.055 0.000 1.229 30 D CA -0.418 53.563 54.000 -0.032 0.000 0.895 30 D CB 0.750 41.548 40.800 -0.003 0.000 1.046 30 D HN 0.771 nan 8.370 nan 0.000 0.498 31 L N 1.810 123.021 121.223 -0.020 0.000 2.919 31 L HA 0.435 4.775 4.340 -0.000 0.000 0.242 31 L C 0.998 177.889 176.870 0.035 0.000 1.366 31 L CA -0.271 54.617 54.840 0.079 0.000 1.212 31 L CB -0.096 41.981 42.059 0.031 0.000 1.604 31 L HN 0.215 nan 8.230 nan 0.000 0.433 32 R N -0.582 119.948 120.500 0.049 0.000 2.576 32 R HA 0.121 4.461 4.340 -0.000 0.000 0.237 32 R C 0.133 176.498 176.300 0.109 0.000 0.917 32 R CA -0.262 55.877 56.100 0.064 0.000 1.002 32 R CB 0.505 30.826 30.300 0.036 0.000 1.428 32 R HN 0.472 nan 8.270 nan 0.000 0.603 33 D N 0.275 120.707 120.400 0.054 0.000 2.383 33 D HA -0.079 4.561 4.640 -0.000 0.000 0.252 33 D C -0.140 176.162 176.300 0.003 0.000 1.166 33 D CA -0.069 53.903 54.000 -0.048 0.000 0.879 33 D CB 0.671 41.427 40.800 -0.074 0.000 1.164 33 D HN 0.322 nan 8.370 nan 0.000 0.462 34 Y N 1.639 121.952 120.300 0.022 0.000 2.683 34 Y HA 0.458 5.008 4.550 -0.000 0.000 0.297 34 Y C 1.260 177.167 175.900 0.011 0.000 1.147 34 Y CA -0.567 57.541 58.100 0.013 0.000 1.274 34 Y CB 0.188 38.650 38.460 0.003 0.000 1.143 34 Y HN 0.252 nan 8.280 nan 0.000 0.527 35 R N 0.324 120.740 120.500 -0.141 0.000 2.383 35 R HA 0.050 4.390 4.340 -0.000 0.000 0.205 35 R C 0.281 176.558 176.300 -0.038 0.000 0.875 35 R CA 0.265 56.310 56.100 -0.092 0.000 1.039 35 R CB 0.064 30.250 30.300 -0.190 0.000 1.267 35 R HN 0.314 nan 8.270 nan 0.000 0.635 36 N N 3.195 121.877 118.700 -0.030 0.000 2.874 36 N HA -0.067 4.673 4.740 -0.000 0.000 0.316 36 N C 1.251 176.767 175.510 0.010 0.000 1.205 36 N CA 0.275 53.323 53.050 -0.004 0.000 1.180 36 N CB -0.106 38.390 38.487 0.015 0.000 1.450 36 N HN 0.059 nan 8.380 nan 0.000 0.528 37 V N -1.098 118.818 119.914 0.003 0.000 2.278 37 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 37 V C 1.811 177.899 176.094 -0.010 0.000 1.062 37 V CA 1.705 64.008 62.300 0.005 0.000 1.038 37 V CB -0.757 31.064 31.823 -0.003 0.000 0.646 37 V HN 0.444 nan 8.190 nan 0.000 0.447 38 E N 0.195 120.379 120.200 -0.027 0.000 2.268 38 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 38 E C 2.150 178.698 176.600 -0.087 0.000 0.995 38 E CA 1.356 57.725 56.400 -0.052 0.000 0.836 38 E CB -0.106 29.563 29.700 -0.050 0.000 0.763 38 E HN 0.684 nan 8.360 nan 0.000 0.491 39 V N 1.330 121.203 119.914 -0.068 0.000 2.232 39 V HA -0.253 3.867 4.120 -0.000 0.000 0.239 39 V C 2.355 178.409 176.094 -0.066 0.000 1.040 39 V CA 1.310 63.537 62.300 -0.121 0.000 0.996 39 V CB -0.769 31.020 31.823 -0.056 0.000 0.638 39 V HN 0.213 nan 8.190 nan 0.000 0.453 40 L N 0.172 121.468 121.223 0.122 0.000 1.997 40 L HA -0.350 3.990 4.340 -0.000 0.000 0.227 40 L C 2.589 179.565 176.870 0.176 0.000 1.087 40 L CA 2.403 57.420 54.840 0.296 0.000 0.797 40 L CB -1.045 41.112 42.059 0.163 0.000 0.902 40 L HN 0.335 nan 8.230 nan 0.000 0.441 41 K N 0.604 121.022 120.400 0.030 0.000 2.227 41 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 41 K C 1.970 178.521 176.600 -0.082 0.000 1.045 41 K CA 1.664 57.939 56.287 -0.019 0.000 0.931 41 K CB -0.328 32.147 32.500 -0.043 0.000 0.721 41 K HN 0.134 nan 8.250 nan 0.000 0.469 42 R N -0.965 119.396 120.500 -0.232 0.000 2.328 42 R HA 0.067 4.407 4.340 -0.000 0.000 0.206 42 R C -0.108 175.913 176.300 -0.464 0.000 0.990 42 R CA 0.115 55.998 56.100 -0.360 0.000 1.085 42 R CB -0.098 29.922 30.300 -0.467 0.000 0.998 42 R HN 0.149 nan 8.270 nan 0.000 0.484 43 F N -0.269 119.651 119.950 -0.049 0.000 2.923 43 F HA 0.237 4.764 4.527 -0.000 0.000 0.314 43 F C -0.118 175.671 175.800 -0.017 0.000 1.196 43 F CA -0.321 57.663 58.000 -0.027 0.000 1.320 43 F CB 0.936 39.927 39.000 -0.015 0.000 0.953 43 F HN -0.051 nan 8.300 nan 0.000 0.505 44 L N -0.442 120.837 121.223 0.094 0.000 3.556 44 L HA 0.132 4.472 4.340 -0.000 0.000 0.346 44 L C 0.774 177.662 176.870 0.030 0.000 1.340 44 L CA -0.123 54.756 54.840 0.064 0.000 0.962 44 L CB -0.251 41.837 42.059 0.048 0.000 1.384 44 L HN 0.230 nan 8.230 nan 0.000 0.615 45 S N -0.570 115.143 115.700 0.022 0.000 2.813 45 S HA -0.300 4.170 4.470 -0.000 0.000 0.631 45 S C 0.850 175.453 174.600 0.004 0.000 3.178 45 S CA 1.214 59.422 58.200 0.012 0.000 3.497 45 S CB -0.388 62.825 63.200 0.022 0.000 0.324 45 S HN 0.416 nan 8.310 nan 0.000 1.724 46 E N 1.122 121.326 120.200 0.006 0.000 2.498 46 E HA 0.149 4.499 4.350 -0.000 0.000 0.203 46 E C 1.554 178.161 176.600 0.011 0.000 1.013 46 E CA 0.848 57.250 56.400 0.004 0.000 0.927 46 E CB 0.372 30.073 29.700 0.002 0.000 1.012 46 E HN 0.864 nan 8.360 nan 0.000 0.482 47 T N -3.788 110.776 114.554 0.017 0.000 3.010 47 T HA 0.348 4.698 4.350 -0.000 0.000 0.257 47 T C 1.480 176.199 174.700 0.032 0.000 1.020 47 T CA 0.441 62.555 62.100 0.024 0.000 0.938 47 T CB 0.898 69.781 68.868 0.026 0.000 1.049 47 T HN 0.150 nan 8.240 nan 0.000 0.522 48 G N 2.002 110.818 108.800 0.028 0.000 2.175 48 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 48 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 48 G C -0.023 174.899 174.900 0.037 0.000 0.982 48 G CA -0.166 44.951 45.100 0.029 0.000 0.641 48 G HN 0.639 nan 8.290 nan 0.000 0.527 49 K N 0.865 121.290 120.400 0.042 0.000 2.350 49 K HA 0.400 4.720 4.320 -0.000 0.000 0.279 49 K C 0.781 177.411 176.600 0.051 0.000 1.027 49 K CA -0.652 55.663 56.287 0.047 0.000 0.969 49 K CB 1.015 33.541 32.500 0.043 0.000 0.954 49 K HN 0.101 nan 8.250 nan 0.000 0.474 50 I N 3.804 124.404 120.570 0.050 0.000 2.710 50 I HA -0.043 4.127 4.170 -0.000 0.000 0.286 50 I C 0.643 176.797 176.117 0.063 0.000 1.181 50 I CA 0.145 61.480 61.300 0.057 0.000 1.430 50 I CB -0.511 37.509 38.000 0.033 0.000 1.367 50 I HN 0.413 nan 8.210 nan 0.000 0.577 51 L N 8.106 129.385 121.223 0.094 0.000 2.375 51 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 51 L C -1.849 175.067 176.870 0.077 0.000 1.107 51 L CA -1.694 53.201 54.840 0.091 0.000 0.806 51 L CB 0.688 42.822 42.059 0.125 0.000 1.146 51 L HN 0.412 nan 8.230 nan 0.000 0.447 52 P HA 0.118 nan 4.420 nan 0.000 0.273 52 P C -0.016 177.317 177.300 0.055 0.000 1.250 52 P CA -0.322 62.805 63.100 0.045 0.000 0.793 52 P CB 0.719 32.441 31.700 0.037 0.000 1.011 53 R N 0.188 120.713 120.500 0.042 0.000 2.096 53 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 53 R C 2.428 178.759 176.300 0.051 0.000 1.127 53 R CA 1.340 57.469 56.100 0.048 0.000 0.968 53 R CB -0.452 29.868 30.300 0.033 0.000 0.861 53 R HN 0.445 nan 8.270 nan 0.000 0.440 54 R N -0.144 120.380 120.500 0.039 0.000 2.267 54 R HA -0.189 4.151 4.340 -0.000 0.000 0.259 54 R C 1.618 177.942 176.300 0.040 0.000 1.192 54 R CA 1.327 57.447 56.100 0.035 0.000 1.013 54 R CB -0.054 30.263 30.300 0.028 0.000 0.877 54 R HN 0.185 nan 8.270 nan 0.000 0.474 55 R N -2.002 118.531 120.500 0.054 0.000 2.562 55 R HA 0.033 4.373 4.340 -0.000 0.000 0.191 55 R C 2.192 178.544 176.300 0.088 0.000 0.835 55 R CA 1.339 57.474 56.100 0.058 0.000 1.036 55 R CB -0.316 30.015 30.300 0.052 0.000 1.437 55 R HN 0.298 nan 8.270 nan 0.000 0.654 56 T N -1.470 113.163 114.554 0.132 0.000 2.904 56 T HA 0.021 4.371 4.350 -0.000 0.000 0.267 56 T C 1.180 175.993 174.700 0.187 0.000 1.059 56 T CA 1.087 63.324 62.100 0.229 0.000 1.137 56 T CB -0.267 68.766 68.868 0.276 0.000 0.879 56 T HN 0.410 nan 8.240 nan 0.000 0.467 57 G N 1.620 110.491 108.800 0.118 0.000 2.381 57 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.281 57 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.281 57 G C -0.528 174.433 174.900 0.103 0.000 0.984 57 G CA 0.132 45.288 45.100 0.093 0.000 1.339 57 G HN 0.634 nan 8.290 nan 0.000 0.485 58 L N 0.212 121.481 121.223 0.076 0.000 2.279 58 L HA 0.843 5.183 4.340 -0.000 0.000 0.262 58 L C 1.070 177.954 176.870 0.024 0.000 1.019 58 L CA -0.304 54.568 54.840 0.053 0.000 0.823 58 L CB 1.505 43.582 42.059 0.029 0.000 1.358 58 L HN 0.459 nan 8.230 nan 0.000 0.432 59 S N -0.118 115.587 115.700 0.008 0.000 2.587 59 S HA 0.319 4.789 4.470 -0.000 0.000 0.260 59 S C 1.324 175.921 174.600 -0.005 0.000 1.353 59 S CA 0.304 58.504 58.200 -0.001 0.000 0.995 59 S CB 0.767 63.961 63.200 -0.011 0.000 0.912 59 S HN 0.717 nan 8.310 nan 0.000 0.568 60 A N 2.836 125.653 122.820 -0.005 0.000 1.841 60 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 60 A C 2.142 179.717 177.584 -0.015 0.000 1.199 60 A CA 2.058 54.090 52.037 -0.008 0.000 0.621 60 A CB -1.186 17.811 19.000 -0.006 0.000 0.835 60 A HN 0.968 nan 8.150 nan 0.000 0.445 61 K N -0.135 120.255 120.400 -0.017 0.000 2.089 61 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 61 K C 1.898 178.479 176.600 -0.033 0.000 1.048 61 K CA 2.020 58.293 56.287 -0.023 0.000 0.926 61 K CB -0.238 32.248 32.500 -0.022 0.000 0.714 61 K HN 0.681 nan 8.250 nan 0.000 0.448 62 E N 0.176 120.355 120.200 -0.036 0.000 2.017 62 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 62 E C 2.157 178.721 176.600 -0.060 0.000 0.997 62 E CA 1.421 57.790 56.400 -0.051 0.000 0.804 62 E CB -0.126 29.549 29.700 -0.042 0.000 0.757 62 E HN 0.274 nan 8.360 nan 0.000 0.448 63 Q N 1.167 120.940 119.800 -0.046 0.000 2.234 63 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 63 Q C 1.770 177.735 176.000 -0.058 0.000 0.980 63 Q CA 1.417 57.186 55.803 -0.056 0.000 0.869 63 Q CB 0.065 28.787 28.738 -0.027 0.000 0.912 63 Q HN 0.129 nan 8.270 nan 0.000 0.436 64 R N -0.369 120.106 120.500 -0.042 0.000 2.078 64 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 64 R C 2.319 178.593 176.300 -0.044 0.000 1.149 64 R CA 1.675 57.753 56.100 -0.036 0.000 0.916 64 R CB -0.884 29.401 30.300 -0.025 0.000 0.821 64 R HN 0.371 nan 8.270 nan 0.000 0.434 65 I N 1.362 121.907 120.570 -0.042 0.000 2.300 65 I HA -0.279 3.891 4.170 -0.000 0.000 0.252 65 I C 2.379 178.466 176.117 -0.050 0.000 1.119 65 I CA 1.030 62.308 61.300 -0.038 0.000 1.384 65 I CB -0.735 37.244 38.000 -0.035 0.000 1.062 65 I HN 0.122 nan 8.210 nan 0.000 0.426 66 L N 1.873 123.043 121.223 -0.089 0.000 1.932 66 L HA -0.164 4.176 4.340 -0.000 0.000 0.217 66 L C 2.654 179.455 176.870 -0.115 0.000 1.077 66 L CA 2.375 57.126 54.840 -0.149 0.000 0.765 66 L CB -1.418 40.475 42.059 -0.276 0.000 0.888 66 L HN 0.247 nan 8.230 nan 0.000 0.433 67 A N -0.904 121.855 122.820 -0.102 0.000 1.917 67 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 67 A C 2.248 179.812 177.584 -0.034 0.000 1.182 67 A CA 2.251 54.251 52.037 -0.062 0.000 0.633 67 A CB -0.666 18.309 19.000 -0.041 0.000 0.819 67 A HN 0.521 nan 8.150 nan 0.000 0.448 68 K N -0.199 120.184 120.400 -0.029 0.000 1.987 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 68 K C 2.351 178.942 176.600 -0.014 0.000 1.051 68 K CA 2.343 58.619 56.287 -0.018 0.000 0.942 68 K CB -1.241 31.249 32.500 -0.017 0.000 0.722 68 K HN 0.720 nan 8.250 nan 0.000 0.444 69 T N 0.165 114.719 114.554 -0.001 0.000 2.720 69 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 69 T C 1.881 176.600 174.700 0.031 0.000 1.037 69 T CA 1.409 63.530 62.100 0.036 0.000 1.144 69 T CB -0.481 68.438 68.868 0.085 0.000 0.864 69 T HN 0.013 nan 8.240 nan 0.000 0.444 70 I N 2.129 122.701 120.570 0.004 0.000 2.143 70 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 70 I C 2.569 178.666 176.117 -0.034 0.000 1.068 70 I CA 1.853 63.150 61.300 -0.006 0.000 1.326 70 I CB -0.987 37.000 38.000 -0.022 0.000 1.028 70 I HN 0.408 nan 8.210 nan 0.000 0.412 71 K N 0.451 120.833 120.400 -0.031 0.000 1.991 71 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 71 K C 2.197 178.769 176.600 -0.047 0.000 1.049 71 K CA 1.424 57.692 56.287 -0.033 0.000 0.932 71 K CB -0.276 32.230 32.500 0.011 0.000 0.717 71 K HN 0.283 nan 8.250 nan 0.000 0.441 72 R N 0.431 120.903 120.500 -0.048 0.000 2.134 72 R HA -0.230 4.110 4.340 -0.000 0.000 0.248 72 R C 2.433 178.698 176.300 -0.059 0.000 1.143 72 R CA 1.647 57.690 56.100 -0.095 0.000 0.957 72 R CB -0.635 29.533 30.300 -0.220 0.000 0.867 72 R HN 0.275 nan 8.270 nan 0.000 0.441 73 A N 1.138 123.953 122.820 -0.008 0.000 1.877 73 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 73 A C 2.152 179.686 177.584 -0.083 0.000 1.186 73 A CA 1.492 53.539 52.037 0.017 0.000 0.620 73 A CB -0.444 18.580 19.000 0.040 0.000 0.822 73 A HN 0.240 nan 8.150 nan 0.000 0.443 74 R N -0.408 119.962 120.500 -0.217 0.000 2.103 74 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 74 R C 1.951 178.073 176.300 -0.297 0.000 1.142 74 R CA 1.859 57.642 56.100 -0.529 0.000 0.960 74 R CB -0.522 29.130 30.300 -1.080 0.000 0.858 74 R HN 0.650 nan 8.270 nan 0.000 0.439 75 I N 0.518 121.058 120.570 -0.051 0.000 2.315 75 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 75 I C 1.679 177.837 176.117 0.069 0.000 1.117 75 I CA 1.008 62.381 61.300 0.121 0.000 1.404 75 I CB -0.236 37.819 38.000 0.092 0.000 1.071 75 I HN 0.165 nan 8.210 nan 0.000 0.419 76 L N 0.925 122.163 121.223 0.026 0.000 2.610 76 L HA 0.107 4.447 4.340 -0.000 0.000 0.232 76 L C 1.615 178.507 176.870 0.037 0.000 1.149 76 L CA 0.835 55.700 54.840 0.042 0.000 0.872 76 L CB -0.991 41.110 42.059 0.070 0.000 0.992 76 L HN 0.577 nan 8.230 nan 0.000 0.447 77 G N 1.132 109.943 108.800 0.017 0.000 2.162 77 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 77 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 77 G C 0.533 175.429 174.900 -0.005 0.000 0.976 77 G CA 0.450 45.560 45.100 0.018 0.000 0.655 77 G HN 0.434 nan 8.290 nan 0.000 0.533 78 L N -0.979 120.236 121.223 -0.013 0.000 2.928 78 L HA 0.819 5.159 4.340 -0.000 0.000 0.236 78 L C 0.388 177.237 176.870 -0.035 0.000 1.290 78 L CA -0.181 54.654 54.840 -0.008 0.000 1.099 78 L CB 0.211 42.280 42.059 0.017 0.000 1.437 78 L HN 0.206 nan 8.230 nan 0.000 0.493 79 L N -0.129 121.047 121.223 -0.078 0.000 3.206 79 L HA 0.343 4.683 4.340 -0.000 0.000 0.260 79 L C -2.713 174.041 176.870 -0.193 0.000 0.959 79 L CA -1.054 53.717 54.840 -0.114 0.000 1.061 79 L CB 2.859 44.843 42.059 -0.125 0.000 1.760 79 L HN -0.074 nan 8.230 nan 0.000 0.495 80 P HA 0.245 nan 4.420 nan 0.000 0.271 80 P C 0.029 177.222 177.300 -0.179 0.000 1.218 80 P CA -0.042 63.005 63.100 -0.089 0.000 0.780 80 P CB 0.458 32.151 31.700 -0.011 0.000 0.901 81 F N -0.383 119.577 119.950 0.017 0.000 2.743 81 F HA 0.139 4.666 4.527 0.000 0.000 0.297 81 F C 1.221 177.030 175.800 0.015 0.000 1.131 81 F CA 0.900 58.909 58.000 0.015 0.000 1.426 81 F CB 0.539 39.546 39.000 0.011 0.000 1.116 81 F HN 0.257 nan 8.300 nan 0.000 0.583 82 T N -0.303 114.349 114.554 0.163 0.000 3.121 82 T HA 0.244 4.594 4.350 -0.000 0.000 0.377 82 T C -1.788 172.955 174.700 0.072 0.000 1.820 82 T CA -0.937 61.225 62.100 0.103 0.000 1.098 82 T CB 0.865 69.797 68.868 0.107 0.000 1.681 82 T HN 0.288 nan 8.240 nan 0.000 0.492 83 E N 2.234 122.462 120.200 0.047 0.000 2.433 83 E HA 0.744 5.094 4.350 -0.000 0.000 0.273 83 E C -1.278 175.339 176.600 0.028 0.000 0.950 83 E CA -1.276 55.145 56.400 0.035 0.000 0.796 83 E CB 1.361 31.076 29.700 0.025 0.000 1.330 83 E HN 0.163 nan 8.360 nan 0.000 0.455 84 K N 0.973 121.386 120.400 0.022 0.000 2.118 84 K HA 0.331 4.651 4.320 -0.000 0.000 0.267 84 K C -0.315 176.293 176.600 0.013 0.000 0.991 84 K CA -0.981 55.317 56.287 0.018 0.000 0.916 84 K CB 1.041 33.551 32.500 0.016 0.000 1.041 84 K HN 0.530 nan 8.250 nan 0.000 0.455 85 L N 2.271 123.502 121.223 0.012 0.000 2.456 85 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 85 L C -0.778 176.096 176.870 0.007 0.000 1.189 85 L CA 0.223 55.068 54.840 0.009 0.000 0.846 85 L CB 0.683 42.748 42.059 0.009 0.000 1.111 85 L HN 0.250 nan 8.230 nan 0.000 0.475 86 V N 6.766 126.683 119.914 0.005 0.000 2.326 86 V HA 0.514 4.634 4.120 -0.000 0.000 0.281 86 V C -0.082 176.014 176.094 0.002 0.000 1.015 86 V CA -0.686 61.616 62.300 0.003 0.000 0.823 86 V CB 0.535 32.359 31.823 0.002 0.000 1.009 86 V HN 0.895 nan 8.190 nan 0.000 0.436 87 R N 3.777 124.278 120.500 0.002 0.000 1.592 87 R HA -0.112 4.228 4.340 -0.000 0.000 0.402 87 R C -1.289 175.012 176.300 0.002 0.000 1.261 87 R CA 0.298 56.399 56.100 0.002 0.000 0.987 87 R CB -0.157 30.143 30.300 0.001 0.000 3.043 87 R HN 0.721 nan 8.270 nan 0.000 0.493 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 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543