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 3ms0_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 0.000 176.590 176.600 -0.017 0.000 0.000 19 K CA 0.000 56.281 56.287 -0.011 0.000 0.000 19 K CB 0.000 32.494 32.500 -0.010 0.000 0.000 20 A N 1.897 124.704 122.820 -0.020 0.000 2.517 20 A HA 0.431 4.751 4.320 0.000 0.000 0.300 20 A C -1.529 176.033 177.584 -0.037 0.000 1.225 20 A CA -0.781 51.236 52.037 -0.032 0.000 0.883 20 A CB 0.466 19.442 19.000 -0.041 0.000 1.459 20 A HN -0.028 nan 8.150 nan 0.000 0.437 21 K N 1.627 122.010 120.400 -0.029 0.000 2.297 21 K HA 0.312 4.632 4.320 0.000 0.000 0.286 21 K C 1.287 177.855 176.600 -0.053 0.000 1.053 21 K CA -0.289 55.985 56.287 -0.023 0.000 0.940 21 K CB 1.584 34.085 32.500 0.000 0.000 1.019 21 K HN 0.401 nan 8.250 nan 0.000 0.475 22 V N 3.028 122.893 119.914 -0.083 0.000 2.667 22 V HA -0.207 3.913 4.120 0.000 0.000 0.252 22 V C 2.250 178.290 176.094 -0.091 0.000 1.065 22 V CA 1.445 63.627 62.300 -0.198 0.000 1.083 22 V CB -0.436 31.137 31.823 -0.416 0.000 0.692 22 V HN 0.685 nan 8.190 nan 0.000 0.468 23 K N 1.900 122.330 120.400 0.049 0.000 2.026 23 K HA -0.125 4.195 4.320 0.000 0.000 0.208 23 K C 2.020 178.691 176.600 0.118 0.000 1.048 23 K CA 1.996 58.376 56.287 0.154 0.000 0.929 23 K CB -0.607 31.975 32.500 0.137 0.000 0.713 23 K HN 0.367 nan 8.250 nan 0.000 0.439 24 A N -0.400 122.451 122.820 0.052 0.000 1.930 24 A HA -0.047 4.273 4.320 0.000 0.000 0.215 24 A C 2.195 179.791 177.584 0.019 0.000 1.176 24 A CA 1.807 53.867 52.037 0.039 0.000 0.632 24 A CB -0.951 18.060 19.000 0.019 0.000 0.819 24 A HN 0.442 nan 8.150 nan 0.000 0.445 25 T N 0.321 114.862 114.554 -0.021 0.000 2.803 25 T HA 0.018 4.368 4.350 0.000 0.000 0.269 25 T C 0.589 175.261 174.700 -0.046 0.000 1.052 25 T CA 0.826 62.895 62.100 -0.051 0.000 1.136 25 T CB -0.370 68.436 68.868 -0.103 0.000 0.864 25 T HN 0.278 nan 8.240 nan 0.000 0.467 26 L N 0.729 121.933 121.223 -0.032 0.000 2.317 26 L HA 0.576 4.916 4.340 0.000 0.000 0.281 26 L C 1.262 178.224 176.870 0.154 0.000 1.024 26 L CA -1.104 53.726 54.840 -0.017 0.000 0.810 26 L CB 1.430 43.347 42.059 -0.236 0.000 1.240 26 L HN 0.116 nan 8.230 nan 0.000 0.427 27 G N 1.387 110.277 108.800 0.149 0.000 2.529 27 G HA2 0.018 3.978 3.960 0.000 0.000 0.234 27 G HA3 0.018 3.978 3.960 0.000 0.000 0.234 27 G C -0.215 174.863 174.900 0.296 0.000 1.527 27 G CA -0.390 44.814 45.100 0.173 0.000 1.062 27 G HN 0.675 nan 8.290 nan 0.000 0.558 28 E N -0.162 120.142 120.200 0.174 0.000 2.366 28 E HA 0.386 4.736 4.350 0.000 0.000 0.266 28 E C -1.018 175.709 176.600 0.211 0.000 1.015 28 E CA -0.253 56.212 56.400 0.108 0.000 0.906 28 E CB 0.072 29.794 29.700 0.037 0.000 0.979 28 E HN 0.316 nan 8.360 nan 0.000 0.443 29 F N 1.729 121.690 119.950 0.019 0.000 2.650 29 F HA 0.276 4.803 4.527 0.000 0.000 0.310 29 F C -1.154 174.648 175.800 0.002 0.000 1.112 29 F CA -1.513 56.497 58.000 0.016 0.000 0.986 29 F CB 0.936 39.962 39.000 0.042 0.000 1.285 29 F HN 0.159 nan 8.300 nan 0.000 0.440 30 D N 4.226 124.674 120.400 0.080 0.000 2.359 30 D HA 0.139 4.779 4.640 0.000 0.000 0.250 30 D C 0.981 177.327 176.300 0.076 0.000 1.264 30 D CA -0.210 53.782 54.000 -0.013 0.000 0.911 30 D CB 0.888 41.680 40.800 -0.014 0.000 1.056 30 D HN 0.789 nan 8.370 nan 0.000 0.499 31 L N 1.813 123.021 121.223 -0.026 0.000 2.610 31 L HA 0.257 4.597 4.340 0.000 0.000 0.232 31 L C 1.771 178.640 176.870 -0.002 0.000 1.149 31 L CA 0.211 55.092 54.840 0.069 0.000 0.872 31 L CB 0.073 42.133 42.059 0.002 0.000 0.992 31 L HN 0.181 nan 8.230 nan 0.000 0.447 32 R N 0.031 120.515 120.500 -0.026 0.000 2.280 32 R HA 0.050 4.390 4.340 0.000 0.000 0.195 32 R C 0.207 176.483 176.300 -0.039 0.000 0.935 32 R CA -0.072 56.013 56.100 -0.026 0.000 1.033 32 R CB 0.237 30.516 30.300 -0.036 0.000 0.964 32 R HN 0.404 nan 8.270 nan 0.000 0.489 33 D N -0.869 119.483 120.400 -0.079 0.000 2.329 33 D HA -0.056 4.584 4.640 0.000 0.000 0.246 33 D C 0.083 176.300 176.300 -0.138 0.000 1.111 33 D CA -0.176 53.690 54.000 -0.224 0.000 0.941 33 D CB 0.734 41.413 40.800 -0.202 0.000 1.169 33 D HN 0.156 nan 8.370 nan 0.000 0.441 34 Y N -0.256 120.047 120.300 0.006 0.000 2.500 34 Y HA 0.462 5.012 4.550 -0.000 0.000 0.246 34 Y C 1.461 177.363 175.900 0.004 0.000 1.146 34 Y CA -0.383 57.715 58.100 -0.003 0.000 1.230 34 Y CB 0.080 38.536 38.460 -0.007 0.000 1.214 34 Y HN 0.213 nan 8.280 nan 0.000 0.526 35 R N 1.050 121.567 120.500 0.029 0.000 2.404 35 R HA 0.107 4.447 4.340 0.000 0.000 0.237 35 R C 0.183 176.503 176.300 0.033 0.000 0.907 35 R CA 0.161 56.306 56.100 0.074 0.000 1.063 35 R CB 0.132 30.460 30.300 0.047 0.000 1.134 35 R HN 0.304 nan 8.270 nan 0.000 0.529 36 N N 1.947 120.656 118.700 0.014 0.000 3.127 36 N HA -0.057 4.683 4.740 0.000 0.000 0.317 36 N C 1.245 176.773 175.510 0.030 0.000 1.242 36 N CA 0.176 53.239 53.050 0.022 0.000 1.203 36 N CB 0.221 38.727 38.487 0.032 0.000 1.462 36 N HN 0.014 nan 8.380 nan 0.000 0.546 37 V N -1.900 118.035 119.914 0.035 0.000 2.453 37 V HA -0.280 3.840 4.120 0.000 0.000 0.252 37 V C 2.113 178.224 176.094 0.028 0.000 1.068 37 V CA 1.723 64.045 62.300 0.037 0.000 1.070 37 V CB -0.754 31.091 31.823 0.036 0.000 0.664 37 V HN 0.283 nan 8.190 nan 0.000 0.461 38 E N 0.739 120.946 120.200 0.012 0.000 2.058 38 E HA -0.137 4.213 4.350 0.000 0.000 0.194 38 E C 2.054 178.644 176.600 -0.017 0.000 0.997 38 E CA 2.012 58.408 56.400 -0.007 0.000 0.801 38 E CB -0.561 29.129 29.700 -0.016 0.000 0.746 38 E HN 0.545 nan 8.360 nan 0.000 0.450 39 V N 0.622 120.525 119.914 -0.018 0.000 2.261 39 V HA -0.270 3.850 4.120 0.000 0.000 0.246 39 V C 2.388 178.596 176.094 0.190 0.000 1.047 39 V CA 1.893 64.175 62.300 -0.030 0.000 1.015 39 V CB -0.610 31.144 31.823 -0.114 0.000 0.642 39 V HN 0.304 nan 8.190 nan 0.000 0.446 40 L N -0.214 121.116 121.223 0.179 0.000 2.191 40 L HA -0.192 4.148 4.340 0.000 0.000 0.212 40 L C 2.509 179.535 176.870 0.261 0.000 1.103 40 L CA 1.597 56.587 54.840 0.250 0.000 0.769 40 L CB -0.698 41.401 42.059 0.067 0.000 0.908 40 L HN 0.328 nan 8.230 nan 0.000 0.438 41 K N 0.583 121.054 120.400 0.119 0.000 2.211 41 K HA -0.161 4.159 4.320 0.000 0.000 0.203 41 K C 2.212 178.819 176.600 0.012 0.000 1.050 41 K CA 0.949 57.268 56.287 0.054 0.000 0.945 41 K CB 0.115 32.623 32.500 0.015 0.000 0.732 41 K HN 0.073 nan 8.250 nan 0.000 0.451 42 R N -0.836 119.627 120.500 -0.062 0.000 2.235 42 R HA -0.026 4.314 4.340 0.000 0.000 0.213 42 R C 1.369 177.476 176.300 -0.323 0.000 1.059 42 R CA 1.125 57.071 56.100 -0.257 0.000 0.997 42 R CB 0.018 30.043 30.300 -0.459 0.000 0.884 42 R HN 0.171 nan 8.270 nan 0.000 0.462 43 F N -1.421 118.496 119.950 -0.055 0.000 2.374 43 F HA 0.059 4.586 4.527 0.000 0.000 0.291 43 F C 1.163 176.945 175.800 -0.030 0.000 1.084 43 F CA 0.204 58.182 58.000 -0.037 0.000 1.413 43 F CB -0.001 38.981 39.000 -0.030 0.000 1.099 43 F HN -0.112 nan 8.300 nan 0.000 0.534 44 L N 0.571 121.881 121.223 0.145 0.000 2.675 44 L HA 0.070 4.410 4.340 0.000 0.000 0.239 44 L C 1.245 178.135 176.870 0.032 0.000 1.151 44 L CA 0.169 55.051 54.840 0.069 0.000 0.905 44 L CB -1.874 40.209 42.059 0.040 0.000 1.057 44 L HN 0.328 nan 8.230 nan 0.000 0.435 45 S N -0.784 114.926 115.700 0.017 0.000 3.236 45 S HA -0.325 4.145 4.470 0.000 0.000 0.629 45 S C 0.582 175.181 174.600 -0.003 0.000 2.873 45 S CA 0.992 59.190 58.200 -0.003 0.000 3.603 45 S CB -0.597 62.605 63.200 0.003 0.000 0.287 45 S HN 0.395 nan 8.310 nan 0.000 1.458 46 E N 1.976 122.175 120.200 -0.002 0.000 3.167 46 E HA 0.349 4.699 4.350 0.000 0.000 0.210 46 E C 0.716 177.320 176.600 0.007 0.000 1.004 46 E CA 0.551 56.952 56.400 0.001 0.000 1.256 46 E CB 0.514 30.212 29.700 -0.004 0.000 1.193 46 E HN 0.815 nan 8.360 nan 0.000 0.448 47 T N -5.396 109.165 114.554 0.012 0.000 3.147 47 T HA 0.276 4.626 4.350 0.000 0.000 0.275 47 T C 1.368 176.081 174.700 0.022 0.000 0.879 47 T CA 0.345 62.455 62.100 0.016 0.000 0.863 47 T CB 0.820 69.697 68.868 0.015 0.000 1.236 47 T HN 0.193 nan 8.240 nan 0.000 0.582 48 G N 2.089 110.900 108.800 0.018 0.000 2.241 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 48 G C 0.057 174.959 174.900 0.003 0.000 0.998 48 G CA -0.093 45.015 45.100 0.014 0.000 0.621 48 G HN 0.579 nan 8.290 nan 0.000 0.519 49 K N 1.379 121.786 120.400 0.012 0.000 2.412 49 K HA 0.253 4.573 4.320 0.000 0.000 0.281 49 K C 0.982 177.589 176.600 0.013 0.000 1.027 49 K CA -0.396 55.897 56.287 0.010 0.000 0.989 49 K CB 0.596 33.105 32.500 0.016 0.000 0.935 49 K HN 0.281 nan 8.250 nan 0.000 0.475 50 I N 5.020 125.593 120.570 0.005 0.000 2.573 50 I HA -0.026 4.144 4.170 0.000 0.000 0.295 50 I C 0.976 177.117 176.117 0.039 0.000 1.141 50 I CA -0.155 61.157 61.300 0.019 0.000 1.364 50 I CB -1.197 36.800 38.000 -0.005 0.000 1.447 50 I HN 0.350 nan 8.210 nan 0.000 0.571 51 L N 8.832 130.094 121.223 0.064 0.000 2.593 51 L HA -0.030 4.310 4.340 0.000 0.000 0.287 51 L C -1.339 175.569 176.870 0.063 0.000 1.243 51 L CA -0.795 54.082 54.840 0.061 0.000 0.890 51 L CB -0.208 41.894 42.059 0.070 0.000 1.134 51 L HN 0.404 nan 8.230 nan 0.000 0.502 52 P HA -0.039 nan 4.420 nan 0.000 0.272 52 P C 0.083 177.414 177.300 0.051 0.000 1.254 52 P CA -0.328 62.795 63.100 0.039 0.000 0.795 52 P CB 0.468 32.185 31.700 0.028 0.000 1.022 53 R N -0.007 120.519 120.500 0.043 0.000 2.280 53 R HA -0.043 4.297 4.340 0.000 0.000 0.207 53 R C 1.286 177.612 176.300 0.044 0.000 1.043 53 R CA 0.833 56.962 56.100 0.049 0.000 1.006 53 R CB -0.139 30.183 30.300 0.036 0.000 0.885 53 R HN 0.234 nan 8.270 nan 0.000 0.467 54 R N -0.323 120.197 120.500 0.034 0.000 2.363 54 R HA 0.148 4.488 4.340 0.000 0.000 0.236 54 R C 0.917 177.233 176.300 0.025 0.000 0.966 54 R CA 0.268 56.384 56.100 0.026 0.000 1.100 54 R CB 0.248 30.559 30.300 0.019 0.000 1.125 54 R HN 0.095 nan 8.270 nan 0.000 0.514 55 R N -2.457 118.065 120.500 0.035 0.000 2.840 55 R HA 0.077 4.417 4.340 0.000 0.000 0.173 55 R C 1.647 177.967 176.300 0.035 0.000 0.791 55 R CA 1.345 57.460 56.100 0.026 0.000 1.069 55 R CB -0.418 29.895 30.300 0.022 0.000 1.537 55 R HN 0.312 nan 8.270 nan 0.000 0.609 56 T N -1.229 113.374 114.554 0.082 0.000 2.867 56 T HA 0.018 4.368 4.350 0.000 0.000 0.268 56 T C 1.350 176.124 174.700 0.123 0.000 1.057 56 T CA 1.293 63.477 62.100 0.141 0.000 1.136 56 T CB -0.248 68.798 68.868 0.296 0.000 0.874 56 T HN 0.471 nan 8.240 nan 0.000 0.466 57 G N 1.210 110.064 108.800 0.090 0.000 2.272 57 G HA2 -0.100 3.860 3.960 0.000 0.000 0.280 57 G HA3 -0.100 3.860 3.960 0.000 0.000 0.280 57 G C -0.348 174.603 174.900 0.084 0.000 1.067 57 G CA 0.125 45.268 45.100 0.071 0.000 0.902 57 G HN 0.593 nan 8.290 nan 0.000 0.500 58 L N -0.055 121.222 121.223 0.090 0.000 2.331 58 L HA 0.831 5.171 4.340 0.000 0.000 0.268 58 L C 1.131 178.028 176.870 0.044 0.000 1.015 58 L CA -0.188 54.698 54.840 0.077 0.000 0.807 58 L CB 1.502 43.617 42.059 0.093 0.000 1.293 58 L HN 0.280 nan 8.230 nan 0.000 0.451 59 S N -0.136 115.581 115.700 0.028 0.000 2.608 59 S HA 0.420 4.890 4.470 0.000 0.000 0.261 59 S C 1.291 175.897 174.600 0.011 0.000 1.314 59 S CA 0.170 58.379 58.200 0.015 0.000 0.992 59 S CB 0.970 64.172 63.200 0.005 0.000 0.935 59 S HN 0.697 nan 8.310 nan 0.000 0.564 60 A N 2.382 125.206 122.820 0.007 0.000 1.883 60 A HA -0.102 4.218 4.320 0.000 0.000 0.217 60 A C 2.106 179.689 177.584 -0.002 0.000 1.186 60 A CA 1.970 54.010 52.037 0.004 0.000 0.624 60 A CB -0.822 18.179 19.000 0.003 0.000 0.822 60 A HN 0.912 nan 8.150 nan 0.000 0.444 61 K N -0.238 120.159 120.400 -0.005 0.000 2.148 61 K HA -0.161 4.159 4.320 0.000 0.000 0.204 61 K C 1.809 178.399 176.600 -0.016 0.000 1.050 61 K CA 1.552 57.832 56.287 -0.011 0.000 0.942 61 K CB -0.118 32.374 32.500 -0.013 0.000 0.724 61 K HN 0.677 nan 8.250 nan 0.000 0.446 62 E N -0.071 120.121 120.200 -0.014 0.000 2.076 62 E HA -0.197 4.153 4.350 0.000 0.000 0.190 62 E C 2.079 178.668 176.600 -0.018 0.000 0.979 62 E CA 0.751 57.140 56.400 -0.019 0.000 0.807 62 E CB 0.023 29.719 29.700 -0.007 0.000 0.761 62 E HN 0.201 nan 8.360 nan 0.000 0.454 63 Q N 1.348 121.145 119.800 -0.005 0.000 2.124 63 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 63 Q C 1.942 177.928 176.000 -0.023 0.000 0.977 63 Q CA 1.487 57.286 55.803 -0.006 0.000 0.850 63 Q CB 0.092 28.836 28.738 0.010 0.000 0.901 63 Q HN 0.114 nan 8.270 nan 0.000 0.429 64 R N -0.010 120.479 120.500 -0.019 0.000 2.070 64 R HA -0.081 4.259 4.340 0.000 0.000 0.232 64 R C 2.459 178.742 176.300 -0.029 0.000 1.138 64 R CA 1.789 57.877 56.100 -0.020 0.000 0.936 64 R CB -0.842 29.450 30.300 -0.014 0.000 0.839 64 R HN 0.513 nan 8.270 nan 0.000 0.429 65 I N -0.228 120.324 120.570 -0.030 0.000 2.454 65 I HA -0.199 3.971 4.170 0.000 0.000 0.254 65 I C 2.243 178.332 176.117 -0.047 0.000 1.156 65 I CA 1.015 62.297 61.300 -0.031 0.000 1.433 65 I CB -0.443 37.539 38.000 -0.030 0.000 1.082 65 I HN 0.066 nan 8.210 nan 0.000 0.432 66 L N 2.584 123.764 121.223 -0.072 0.000 1.948 66 L HA -0.063 4.277 4.340 0.000 0.000 0.212 66 L C 2.738 179.534 176.870 -0.124 0.000 1.074 66 L CA 2.423 57.184 54.840 -0.132 0.000 0.753 66 L CB -1.139 40.808 42.059 -0.187 0.000 0.888 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 A N -0.823 121.940 122.820 -0.096 0.000 2.024 67 A HA -0.263 4.057 4.320 0.000 0.000 0.220 67 A C 2.280 179.829 177.584 -0.060 0.000 1.164 67 A CA 1.953 53.944 52.037 -0.077 0.000 0.643 67 A CB -0.672 18.297 19.000 -0.052 0.000 0.806 67 A HN 0.532 nan 8.150 nan 0.000 0.451 68 K N 0.265 120.638 120.400 -0.044 0.000 1.978 68 K HA -0.163 4.157 4.320 0.000 0.000 0.214 68 K C 2.184 178.775 176.600 -0.016 0.000 1.049 68 K CA 2.647 58.919 56.287 -0.025 0.000 0.939 68 K CB -0.940 31.552 32.500 -0.013 0.000 0.721 68 K HN 0.557 nan 8.250 nan 0.000 0.441 69 T N -0.557 113.997 114.554 -0.000 0.000 2.881 69 T HA -0.084 4.266 4.350 0.000 0.000 0.270 69 T C 1.896 176.602 174.700 0.011 0.000 1.068 69 T CA 1.058 63.186 62.100 0.047 0.000 1.131 69 T CB -0.324 68.589 68.868 0.074 0.000 0.871 69 T HN 0.063 nan 8.240 nan 0.000 0.479 70 I N 2.171 122.714 120.570 -0.045 0.000 2.127 70 I HA -0.155 4.015 4.170 0.000 0.000 0.241 70 I C 2.565 178.623 176.117 -0.098 0.000 1.075 70 I CA 1.622 62.878 61.300 -0.074 0.000 1.334 70 I CB -0.971 36.970 38.000 -0.099 0.000 1.040 70 I HN 0.380 nan 8.210 nan 0.000 0.405 71 K N 0.216 120.554 120.400 -0.102 0.000 2.063 71 K HA -0.180 4.140 4.320 0.000 0.000 0.208 71 K C 2.218 178.760 176.600 -0.096 0.000 1.048 71 K CA 1.267 57.476 56.287 -0.129 0.000 0.928 71 K CB -0.217 32.235 32.500 -0.080 0.000 0.713 71 K HN 0.302 nan 8.250 nan 0.000 0.442 72 R N 0.509 120.969 120.500 -0.067 0.000 2.094 72 R HA -0.169 4.171 4.340 0.000 0.000 0.239 72 R C 2.489 178.736 176.300 -0.088 0.000 1.137 72 R CA 1.600 57.644 56.100 -0.093 0.000 0.943 72 R CB -0.558 29.664 30.300 -0.129 0.000 0.850 72 R HN 0.233 nan 8.270 nan 0.000 0.433 73 A N 1.370 124.165 122.820 -0.041 0.000 1.908 73 A HA -0.200 4.120 4.320 0.000 0.000 0.218 73 A C 2.104 179.681 177.584 -0.012 0.000 1.181 73 A CA 1.469 53.504 52.037 -0.002 0.000 0.627 73 A CB -0.455 18.570 19.000 0.040 0.000 0.818 73 A HN 0.285 nan 8.150 nan 0.000 0.445 74 R N -0.451 120.002 120.500 -0.078 0.000 2.159 74 R HA -0.066 4.274 4.340 0.000 0.000 0.237 74 R C 1.852 178.253 176.300 0.169 0.000 1.131 74 R CA 1.521 57.547 56.100 -0.123 0.000 0.982 74 R CB -0.512 29.415 30.300 -0.621 0.000 0.868 74 R HN 0.601 nan 8.270 nan 0.000 0.453 75 I N 0.407 121.047 120.570 0.117 0.000 2.286 75 I HA -0.196 3.974 4.170 0.000 0.000 0.245 75 I C 1.552 177.720 176.117 0.086 0.000 1.104 75 I CA 0.741 62.137 61.300 0.160 0.000 1.397 75 I CB -0.124 37.916 38.000 0.067 0.000 1.072 75 I HN 0.109 nan 8.210 nan 0.000 0.417 76 L N 1.044 122.283 121.223 0.027 0.000 2.675 76 L HA 0.048 4.388 4.340 0.000 0.000 0.238 76 L C 1.774 178.671 176.870 0.045 0.000 1.155 76 L CA 1.344 56.192 54.840 0.013 0.000 0.881 76 L CB -1.643 40.403 42.059 -0.022 0.000 1.008 76 L HN 0.568 nan 8.230 nan 0.000 0.443 77 G N -0.733 108.117 108.800 0.083 0.000 2.234 77 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 77 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 77 G C 1.202 176.148 174.900 0.076 0.000 0.987 77 G CA 0.673 45.828 45.100 0.091 0.000 0.625 77 G HN 0.367 nan 8.290 nan 0.000 0.532 78 L N 0.032 121.291 121.223 0.060 0.000 1.921 78 L HA 0.103 4.443 4.340 0.000 0.000 0.219 78 L C 1.987 178.884 176.870 0.045 0.000 1.081 78 L CA 1.140 56.011 54.840 0.051 0.000 0.771 78 L CB -0.771 41.321 42.059 0.055 0.000 0.888 78 L HN 0.220 nan 8.230 nan 0.000 0.433 79 L N 0.626 121.865 121.223 0.027 0.000 2.456 79 L HA 0.117 4.457 4.340 0.000 0.000 0.272 79 L C -2.004 174.874 176.870 0.014 0.000 1.189 79 L CA -1.724 53.118 54.840 0.003 0.000 0.846 79 L CB 0.268 42.302 42.059 -0.041 0.000 1.111 79 L HN -0.048 nan 8.230 nan 0.000 0.475 80 P HA 0.082 nan 4.420 nan 0.000 0.273 80 P C -0.092 177.241 177.300 0.054 0.000 1.250 80 P CA -0.155 62.999 63.100 0.090 0.000 0.793 80 P CB 0.544 32.285 31.700 0.068 0.000 1.011 81 F N -1.201 118.754 119.950 0.009 0.000 2.437 81 F HA 0.169 4.696 4.527 -0.000 0.000 0.288 81 F C 0.749 176.555 175.800 0.009 0.000 1.085 81 F CA 1.149 59.153 58.000 0.008 0.000 1.430 81 F CB 0.359 39.361 39.000 0.004 0.000 1.120 81 F HN 0.160 nan 8.300 nan 0.000 0.556 82 T N -0.296 114.370 114.554 0.187 0.000 2.977 82 T HA 0.305 4.655 4.350 0.000 0.000 0.345 82 T C -1.393 173.352 174.700 0.076 0.000 1.562 82 T CA -1.025 61.138 62.100 0.105 0.000 1.090 82 T CB 2.436 71.365 68.868 0.102 0.000 1.383 82 T HN 0.144 nan 8.240 nan 0.000 0.484 83 E N 1.321 121.551 120.200 0.050 0.000 2.288 83 E HA 0.590 4.940 4.350 0.000 0.000 0.268 83 E C -0.885 175.732 176.600 0.028 0.000 0.885 83 E CA -1.295 55.128 56.400 0.038 0.000 0.767 83 E CB 1.330 31.049 29.700 0.031 0.000 1.220 83 E HN 0.136 nan 8.360 nan 0.000 0.427 84 K N 1.752 122.165 120.400 0.023 0.000 2.485 84 K HA 0.018 4.338 4.320 0.000 0.000 0.277 84 K C 0.082 176.691 176.600 0.015 0.000 0.990 84 K CA -0.396 55.902 56.287 0.017 0.000 0.994 84 K CB 0.313 32.821 32.500 0.014 0.000 0.906 84 K HN 0.501 nan 8.250 nan 0.000 0.488 85 L N 4.544 125.774 121.223 0.013 0.000 2.500 85 L HA -0.050 4.290 4.340 0.000 0.000 0.272 85 L C 0.276 177.150 176.870 0.008 0.000 1.149 85 L CA 0.085 54.931 54.840 0.010 0.000 0.897 85 L CB 0.079 42.143 42.059 0.010 0.000 1.178 85 L HN 0.435 nan 8.230 nan 0.000 0.473 86 V N 3.607 123.525 119.914 0.007 0.000 3.566 86 V HA 0.212 4.332 4.120 0.000 0.000 0.301 86 V C 1.023 177.119 176.094 0.004 0.000 1.105 86 V CA -0.894 61.408 62.300 0.005 0.000 1.142 86 V CB -0.090 31.735 31.823 0.003 0.000 1.107 86 V HN 0.953 nan 8.190 nan 0.000 0.481 87 R N 2.134 122.636 120.500 0.003 0.000 2.486 87 R HA -0.037 4.303 4.340 0.000 0.000 0.304 87 R C 0.317 176.618 176.300 0.002 0.000 0.913 87 R CA 0.616 56.717 56.100 0.002 0.000 1.124 87 R CB -0.145 30.155 30.300 0.001 0.000 0.891 87 R HN 1.063 nan 8.270 nan 0.000 0.410 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