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 3pyu_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 0.000 176.601 176.600 0.002 0.000 0.000 19 K CA 0.000 56.289 56.287 0.004 0.000 0.000 19 K CB 0.000 32.502 32.500 0.003 0.000 0.000 20 A N 1.895 124.717 122.820 0.004 0.000 1.476 20 A HA 0.296 4.616 4.320 0.000 0.000 0.244 20 A C -1.523 176.064 177.584 0.006 0.000 1.127 20 A CA -0.826 51.212 52.037 0.001 0.000 0.900 20 A CB 0.152 19.147 19.000 -0.009 0.000 0.969 20 A HN -0.003 nan 8.150 nan 0.000 0.390 21 K N 1.519 121.929 120.400 0.016 0.000 2.401 21 K HA 0.223 4.543 4.320 0.000 0.000 0.278 21 K C 1.260 177.878 176.600 0.029 0.000 1.018 21 K CA -0.166 56.141 56.287 0.033 0.000 0.981 21 K CB 1.350 33.875 32.500 0.042 0.000 0.933 21 K HN 0.518 nan 8.250 nan 0.000 0.477 22 V N 2.836 122.773 119.914 0.039 0.000 3.444 22 V HA -0.171 3.949 4.120 0.000 0.000 0.271 22 V C 2.117 178.268 176.094 0.096 0.000 1.188 22 V CA 1.230 63.526 62.300 -0.006 0.000 1.168 22 V CB -0.703 31.061 31.823 -0.099 0.000 0.810 22 V HN 0.682 nan 8.190 nan 0.000 0.500 23 K N 2.425 122.907 120.400 0.137 0.000 1.975 23 K HA 0.025 4.345 4.320 0.000 0.000 0.210 23 K C 1.844 178.511 176.600 0.110 0.000 1.041 23 K CA 1.751 58.134 56.287 0.159 0.000 0.942 23 K CB -0.699 31.867 32.500 0.110 0.000 0.729 23 K HN 0.312 nan 8.250 nan 0.000 0.439 24 A N 0.078 122.936 122.820 0.064 0.000 2.250 24 A HA 0.017 4.337 4.320 0.000 0.000 0.208 24 A C 1.267 178.873 177.584 0.036 0.000 1.254 24 A CA 1.158 53.221 52.037 0.042 0.000 0.858 24 A CB -0.762 18.254 19.000 0.026 0.000 0.820 24 A HN 0.474 nan 8.150 nan 0.000 0.484 25 T N -0.493 114.086 114.554 0.043 0.000 3.037 25 T HA 0.375 4.725 4.350 0.000 0.000 0.251 25 T C 0.347 175.064 174.700 0.028 0.000 1.079 25 T CA 0.537 62.642 62.100 0.010 0.000 1.067 25 T CB -0.110 68.733 68.868 -0.042 0.000 0.948 25 T HN 0.316 nan 8.240 nan 0.000 0.496 26 L N -0.218 121.067 121.223 0.103 0.000 2.424 26 L HA 0.624 4.964 4.340 0.000 0.000 0.258 26 L C 0.953 177.942 176.870 0.199 0.000 0.995 26 L CA -1.336 53.601 54.840 0.162 0.000 0.821 26 L CB 1.793 43.984 42.059 0.220 0.000 1.383 26 L HN 0.138 nan 8.230 nan 0.000 0.410 27 G N 0.078 108.981 108.800 0.172 0.000 2.467 27 G HA2 0.040 4.000 3.960 0.000 0.000 0.243 27 G HA3 0.040 4.000 3.960 0.000 0.000 0.243 27 G C -0.307 174.633 174.900 0.066 0.000 1.521 27 G CA -0.184 44.979 45.100 0.104 0.000 1.055 27 G HN 0.665 nan 8.290 nan 0.000 0.553 28 E N -0.616 119.585 120.200 0.001 0.000 2.301 28 E HA 0.493 4.843 4.350 0.000 0.000 0.275 28 E C -0.863 175.737 176.600 -0.000 0.000 1.030 28 E CA -0.510 55.812 56.400 -0.130 0.000 0.852 28 E CB 0.556 30.205 29.700 -0.086 0.000 1.060 28 E HN 0.315 nan 8.360 nan 0.000 0.401 29 F N 0.784 120.750 119.950 0.027 0.000 2.741 29 F HA 0.359 4.886 4.527 -0.000 0.000 0.313 29 F C -1.336 174.475 175.800 0.018 0.000 1.153 29 F CA -1.543 56.473 58.000 0.026 0.000 0.931 29 F CB 0.784 39.812 39.000 0.048 0.000 1.335 29 F HN 0.186 nan 8.300 nan 0.000 0.460 30 D N 2.011 122.618 120.400 0.345 0.000 2.443 30 D HA 0.279 4.919 4.640 0.000 0.000 0.221 30 D C 0.813 177.277 176.300 0.273 0.000 1.097 30 D CA -0.502 53.625 54.000 0.212 0.000 0.865 30 D CB 1.025 41.884 40.800 0.099 0.000 1.034 30 D HN 0.812 nan 8.370 nan 0.000 0.511 31 L N 1.922 123.331 121.223 0.309 0.000 2.478 31 L HA 0.244 4.584 4.340 0.000 0.000 0.223 31 L C 1.780 178.697 176.870 0.079 0.000 1.140 31 L CA 0.330 55.296 54.840 0.210 0.000 0.842 31 L CB 0.066 42.259 42.059 0.223 0.000 0.953 31 L HN 0.179 nan 8.230 nan 0.000 0.452 32 R N 0.591 121.140 120.500 0.082 0.000 2.275 32 R HA -0.021 4.319 4.340 0.000 0.000 0.199 32 R C 0.187 176.542 176.300 0.092 0.000 0.989 32 R CA 0.168 56.312 56.100 0.074 0.000 1.016 32 R CB -0.001 30.337 30.300 0.064 0.000 0.918 32 R HN 0.456 nan 8.270 nan 0.000 0.473 33 D N -0.249 120.179 120.400 0.046 0.000 2.389 33 D HA -0.127 4.513 4.640 0.000 0.000 0.247 33 D C -0.452 175.847 176.300 -0.001 0.000 1.128 33 D CA -0.051 53.922 54.000 -0.044 0.000 0.884 33 D CB 0.566 41.322 40.800 -0.075 0.000 1.194 33 D HN 0.225 nan 8.370 nan 0.000 0.441 34 Y N 1.406 121.701 120.300 -0.010 0.000 2.781 34 Y HA 0.524 5.074 4.550 0.000 0.000 0.326 34 Y C 0.669 176.557 175.900 -0.021 0.000 1.019 34 Y CA -0.613 57.474 58.100 -0.021 0.000 1.372 34 Y CB 0.216 38.665 38.460 -0.018 0.000 1.260 34 Y HN 0.337 nan 8.280 nan 0.000 0.546 35 R N -0.192 120.244 120.500 -0.107 0.000 2.729 35 R HA 0.027 4.367 4.340 0.000 0.000 0.215 35 R C -0.049 176.213 176.300 -0.063 0.000 0.970 35 R CA 0.196 56.241 56.100 -0.091 0.000 1.196 35 R CB 0.065 30.247 30.300 -0.197 0.000 1.670 35 R HN 0.348 nan 8.270 nan 0.000 0.575 36 N N 3.119 121.778 118.700 -0.069 0.000 2.950 36 N HA -0.059 4.681 4.740 0.000 0.000 0.313 36 N C 1.317 176.800 175.510 -0.045 0.000 1.213 36 N CA 0.286 53.303 53.050 -0.055 0.000 1.184 36 N CB -0.134 38.318 38.487 -0.058 0.000 1.454 36 N HN 0.068 nan 8.380 nan 0.000 0.532 37 V N -1.899 117.994 119.914 -0.034 0.000 2.313 37 V HA -0.365 3.755 4.120 0.000 0.000 0.253 37 V C 2.115 178.187 176.094 -0.037 0.000 1.070 37 V CA 2.212 64.495 62.300 -0.028 0.000 1.057 37 V CB -0.775 31.033 31.823 -0.025 0.000 0.653 37 V HN 0.439 nan 8.190 nan 0.000 0.450 38 E N 0.670 120.843 120.200 -0.045 0.000 2.072 38 E HA -0.107 4.243 4.350 0.000 0.000 0.191 38 E C 2.004 178.553 176.600 -0.085 0.000 0.985 38 E CA 1.880 58.246 56.400 -0.057 0.000 0.801 38 E CB -0.577 29.094 29.700 -0.049 0.000 0.750 38 E HN 0.532 nan 8.360 nan 0.000 0.452 39 V N 0.774 120.632 119.914 -0.094 0.000 2.255 39 V HA -0.280 3.840 4.120 0.000 0.000 0.247 39 V C 2.512 178.561 176.094 -0.076 0.000 1.051 39 V CA 1.943 64.151 62.300 -0.154 0.000 1.018 39 V CB -0.612 31.082 31.823 -0.215 0.000 0.641 39 V HN 0.288 nan 8.190 nan 0.000 0.445 40 L N -0.110 121.128 121.223 0.025 0.000 2.027 40 L HA -0.194 4.146 4.340 0.000 0.000 0.206 40 L C 2.593 179.568 176.870 0.176 0.000 1.074 40 L CA 1.991 56.950 54.840 0.199 0.000 0.745 40 L CB -0.775 41.328 42.059 0.073 0.000 0.898 40 L HN 0.333 nan 8.230 nan 0.000 0.433 41 K N 0.988 121.400 120.400 0.019 0.000 2.304 41 K HA -0.253 4.067 4.320 0.000 0.000 0.204 41 K C 1.917 178.465 176.600 -0.088 0.000 1.044 41 K CA 1.398 57.671 56.287 -0.023 0.000 0.932 41 K CB -0.101 32.370 32.500 -0.048 0.000 0.735 41 K HN 0.086 nan 8.250 nan 0.000 0.468 42 R N -0.590 119.773 120.500 -0.228 0.000 2.346 42 R HA -0.005 4.335 4.340 0.000 0.000 0.208 42 R C -0.112 175.731 176.300 -0.761 0.000 1.052 42 R CA 0.416 56.219 56.100 -0.495 0.000 1.116 42 R CB 0.021 29.931 30.300 -0.650 0.000 1.003 42 R HN 0.203 nan 8.270 nan 0.000 0.482 43 F N -1.913 118.005 119.950 -0.054 0.000 2.899 43 F HA 0.217 4.745 4.527 0.000 0.000 0.337 43 F C -0.317 175.466 175.800 -0.027 0.000 1.129 43 F CA -0.472 57.507 58.000 -0.035 0.000 1.128 43 F CB 1.018 39.993 39.000 -0.040 0.000 1.154 43 F HN -0.096 nan 8.300 nan 0.000 0.531 44 L N 0.713 121.990 121.223 0.090 0.000 3.083 44 L HA 0.349 4.689 4.340 0.000 0.000 0.286 44 L C 0.730 177.612 176.870 0.021 0.000 1.307 44 L CA -0.650 54.224 54.840 0.056 0.000 0.897 44 L CB -0.350 41.731 42.059 0.036 0.000 1.306 44 L HN 0.202 nan 8.230 nan 0.000 0.569 45 S N -0.599 115.110 115.700 0.016 0.000 3.085 45 S HA -0.267 4.203 4.470 0.000 0.000 0.635 45 S C 0.707 175.305 174.600 -0.003 0.000 2.922 45 S CA 0.916 59.120 58.200 0.007 0.000 3.129 45 S CB -0.216 62.994 63.200 0.017 0.000 0.332 45 S HN 0.466 nan 8.310 nan 0.000 1.789 46 E N 1.146 121.346 120.200 -0.001 0.000 2.496 46 E HA 0.207 4.557 4.350 0.000 0.000 0.202 46 E C 1.349 177.952 176.600 0.005 0.000 1.021 46 E CA 0.716 57.115 56.400 -0.002 0.000 1.015 46 E CB 0.350 30.048 29.700 -0.004 0.000 1.102 46 E HN 0.775 nan 8.360 nan 0.000 0.452 47 T N -5.297 109.263 114.554 0.010 0.000 3.048 47 T HA 0.290 4.640 4.350 0.000 0.000 0.254 47 T C 1.384 176.098 174.700 0.023 0.000 0.942 47 T CA 0.794 62.904 62.100 0.017 0.000 0.931 47 T CB 0.909 69.789 68.868 0.020 0.000 1.220 47 T HN 0.131 nan 8.240 nan 0.000 0.503 48 G N 1.598 110.411 108.800 0.020 0.000 2.296 48 G HA2 -0.100 3.861 3.960 0.000 0.000 0.188 48 G HA3 -0.100 3.861 3.960 0.000 0.000 0.188 48 G C -0.101 174.816 174.900 0.029 0.000 1.000 48 G CA -0.347 44.766 45.100 0.022 0.000 0.672 48 G HN 0.553 nan 8.290 nan 0.000 0.483 49 K N 1.423 121.843 120.400 0.034 0.000 2.451 49 K HA 0.187 4.507 4.320 0.000 0.000 0.280 49 K C 0.706 177.332 176.600 0.042 0.000 1.020 49 K CA -0.296 56.014 56.287 0.039 0.000 1.008 49 K CB 0.899 33.420 32.500 0.036 0.000 0.917 49 K HN 0.162 nan 8.250 nan 0.000 0.478 50 I N 5.125 125.720 120.570 0.042 0.000 2.705 50 I HA -0.085 4.085 4.170 0.000 0.000 0.291 50 I C 1.029 177.180 176.117 0.057 0.000 1.146 50 I CA 0.053 61.381 61.300 0.047 0.000 1.383 50 I CB -1.424 36.594 38.000 0.029 0.000 1.454 50 I HN 0.363 nan 8.210 nan 0.000 0.581 51 L N 8.345 129.618 121.223 0.083 0.000 2.554 51 L HA -0.036 4.304 4.340 0.000 0.000 0.293 51 L C -1.496 175.419 176.870 0.074 0.000 1.252 51 L CA -0.896 53.993 54.840 0.082 0.000 0.862 51 L CB -0.405 41.718 42.059 0.106 0.000 1.113 51 L HN 0.376 nan 8.230 nan 0.000 0.510 52 P HA 0.044 nan 4.420 nan 0.000 0.280 52 P C 0.218 177.551 177.300 0.055 0.000 1.278 52 P CA -0.335 62.793 63.100 0.046 0.000 0.787 52 P CB 0.471 32.194 31.700 0.038 0.000 1.163 53 R N -0.211 120.314 120.500 0.042 0.000 2.075 53 R HA -0.005 4.335 4.340 0.000 0.000 0.226 53 R C 1.710 178.039 176.300 0.048 0.000 1.114 53 R CA 0.977 57.103 56.100 0.044 0.000 0.972 53 R CB -0.247 30.071 30.300 0.030 0.000 0.869 53 R HN 0.156 nan 8.270 nan 0.000 0.437 54 R N 0.235 120.758 120.500 0.038 0.000 2.421 54 R HA -0.007 4.333 4.340 0.000 0.000 0.208 54 R C 0.898 177.222 176.300 0.039 0.000 1.103 54 R CA 0.712 56.832 56.100 0.034 0.000 1.065 54 R CB -0.015 30.301 30.300 0.026 0.000 0.839 54 R HN 0.105 nan 8.270 nan 0.000 0.480 55 R N -1.766 118.766 120.500 0.054 0.000 2.526 55 R HA 0.112 4.452 4.340 0.000 0.000 0.346 55 R C 0.444 176.796 176.300 0.086 0.000 0.926 55 R CA 0.958 57.092 56.100 0.057 0.000 1.147 55 R CB 1.017 31.348 30.300 0.051 0.000 1.629 55 R HN 0.356 nan 8.270 nan 0.000 0.516 56 T N -4.898 109.724 114.554 0.114 0.000 3.087 56 T HA 0.158 4.508 4.350 0.000 0.000 0.283 56 T C 1.334 176.117 174.700 0.139 0.000 0.956 56 T CA 0.662 62.869 62.100 0.178 0.000 0.894 56 T CB 0.987 70.031 68.868 0.294 0.000 1.160 56 T HN 0.182 nan 8.240 nan 0.000 0.532 57 G N 1.921 110.775 108.800 0.090 0.000 2.262 57 G HA2 -0.314 3.646 3.960 0.000 0.000 0.269 57 G HA3 -0.314 3.646 3.960 0.000 0.000 0.269 57 G C 0.166 175.103 174.900 0.061 0.000 0.984 57 G CA 0.901 46.041 45.100 0.066 0.000 0.649 57 G HN 0.649 nan 8.290 nan 0.000 0.548 58 L N 0.808 122.078 121.223 0.077 0.000 2.489 58 L HA 0.368 4.708 4.340 0.000 0.000 0.285 58 L C 1.540 178.429 176.870 0.031 0.000 1.259 58 L CA 1.122 55.996 54.840 0.056 0.000 0.828 58 L CB 0.194 42.282 42.059 0.049 0.000 1.094 58 L HN 0.277 nan 8.230 nan 0.000 0.524 59 S N 0.284 115.995 115.700 0.019 0.000 2.617 59 S HA 0.351 4.821 4.470 0.000 0.000 0.255 59 S C 1.223 175.827 174.600 0.007 0.000 1.318 59 S CA 0.046 58.252 58.200 0.010 0.000 0.978 59 S CB 0.756 63.958 63.200 0.004 0.000 0.961 59 S HN 0.681 nan 8.310 nan 0.000 0.582 60 A N 1.850 124.672 122.820 0.004 0.000 1.834 60 A HA -0.096 4.224 4.320 0.000 0.000 0.216 60 A C 2.091 179.674 177.584 -0.002 0.000 1.203 60 A CA 2.062 54.100 52.037 0.002 0.000 0.621 60 A CB -1.261 17.741 19.000 0.002 0.000 0.841 60 A HN 0.949 nan 8.150 nan 0.000 0.446 61 K N -0.288 120.111 120.400 -0.002 0.000 2.107 61 K HA -0.274 4.046 4.320 0.000 0.000 0.211 61 K C 1.968 178.563 176.600 -0.007 0.000 1.049 61 K CA 2.146 58.431 56.287 -0.004 0.000 0.927 61 K CB -0.212 32.285 32.500 -0.004 0.000 0.714 61 K HN 0.699 nan 8.250 nan 0.000 0.452 62 E N -0.063 120.133 120.200 -0.007 0.000 2.006 62 E HA -0.253 4.097 4.350 0.000 0.000 0.192 62 E C 2.151 178.736 176.600 -0.025 0.000 0.993 62 E CA 1.270 57.664 56.400 -0.010 0.000 0.808 62 E CB -0.156 29.544 29.700 -0.001 0.000 0.764 62 E HN 0.279 nan 8.360 nan 0.000 0.449 63 Q N 1.328 121.114 119.800 -0.024 0.000 2.182 63 Q HA -0.257 4.083 4.340 0.000 0.000 0.213 63 Q C 1.941 177.913 176.000 -0.047 0.000 1.000 63 Q CA 1.905 57.684 55.803 -0.040 0.000 0.889 63 Q CB 0.003 28.732 28.738 -0.015 0.000 0.932 63 Q HN 0.130 nan 8.270 nan 0.000 0.415 64 R N -0.007 120.476 120.500 -0.028 0.000 2.107 64 R HA -0.109 4.231 4.340 0.000 0.000 0.223 64 R C 2.368 178.651 176.300 -0.028 0.000 1.138 64 R CA 1.764 57.851 56.100 -0.023 0.000 0.900 64 R CB -1.058 29.234 30.300 -0.012 0.000 0.814 64 R HN 0.419 nan 8.270 nan 0.000 0.437 65 I N 1.542 122.100 120.570 -0.020 0.000 2.367 65 I HA -0.276 3.894 4.170 0.000 0.000 0.256 65 I C 2.477 178.577 176.117 -0.027 0.000 1.132 65 I CA 1.230 62.523 61.300 -0.013 0.000 1.397 65 I CB -1.122 36.878 38.000 -0.000 0.000 1.074 65 I HN 0.171 nan 8.210 nan 0.000 0.435 66 L N 2.207 123.393 121.223 -0.061 0.000 1.948 66 L HA -0.078 4.262 4.340 0.000 0.000 0.212 66 L C 2.804 179.607 176.870 -0.110 0.000 1.074 66 L CA 2.516 57.281 54.840 -0.126 0.000 0.753 66 L CB -1.020 40.907 42.059 -0.220 0.000 0.888 66 L HN 0.181 nan 8.230 nan 0.000 0.432 67 A N -0.560 122.206 122.820 -0.090 0.000 1.940 67 A HA -0.300 4.020 4.320 0.000 0.000 0.219 67 A C 2.349 179.912 177.584 -0.035 0.000 1.176 67 A CA 2.179 54.181 52.037 -0.058 0.000 0.631 67 A CB -0.775 18.204 19.000 -0.035 0.000 0.814 67 A HN 0.527 nan 8.150 nan 0.000 0.446 68 K N 0.029 120.413 120.400 -0.028 0.000 2.074 68 K HA -0.170 4.150 4.320 0.000 0.000 0.209 68 K C 2.121 178.710 176.600 -0.019 0.000 1.048 68 K CA 2.605 58.881 56.287 -0.018 0.000 0.926 68 K CB -0.711 31.781 32.500 -0.013 0.000 0.713 68 K HN 0.650 nan 8.250 nan 0.000 0.444 69 T N -1.405 113.143 114.554 -0.009 0.000 2.851 69 T HA -0.013 4.337 4.350 0.000 0.000 0.262 69 T C 1.996 176.700 174.700 0.007 0.000 1.043 69 T CA 1.194 63.307 62.100 0.023 0.000 1.140 69 T CB -0.512 68.400 68.868 0.073 0.000 0.872 69 T HN 0.211 nan 8.240 nan 0.000 0.446 70 I N 1.309 121.864 120.570 -0.026 0.000 2.264 70 I HA -0.190 3.980 4.170 0.000 0.000 0.248 70 I C 2.756 178.841 176.117 -0.052 0.000 1.111 70 I CA 1.480 62.756 61.300 -0.040 0.000 1.382 70 I CB -0.478 37.490 38.000 -0.054 0.000 1.060 70 I HN 0.256 nan 8.210 nan 0.000 0.418 71 K N 0.845 121.226 120.400 -0.033 0.000 2.001 71 K HA -0.141 4.180 4.320 0.000 0.000 0.208 71 K C 2.301 178.887 176.600 -0.023 0.000 1.048 71 K CA 1.245 57.525 56.287 -0.012 0.000 0.932 71 K CB -0.201 32.310 32.500 0.018 0.000 0.715 71 K HN 0.127 nan 8.250 nan 0.000 0.437 72 R N 0.546 121.020 120.500 -0.044 0.000 2.133 72 R HA -0.255 4.085 4.340 0.000 0.000 0.245 72 R C 2.347 178.607 176.300 -0.065 0.000 1.137 72 R CA 1.860 57.901 56.100 -0.099 0.000 0.947 72 R CB -0.570 29.611 30.300 -0.199 0.000 0.865 72 R HN 0.284 nan 8.270 nan 0.000 0.437 73 A N 1.258 124.065 122.820 -0.021 0.000 1.869 73 A HA -0.276 4.044 4.320 0.000 0.000 0.218 73 A C 2.072 179.615 177.584 -0.068 0.000 1.203 73 A CA 2.131 54.169 52.037 0.002 0.000 0.638 73 A CB -0.655 18.341 19.000 -0.005 0.000 0.831 73 A HN 0.393 nan 8.150 nan 0.000 0.450 74 R N -0.363 120.026 120.500 -0.184 0.000 2.127 74 R HA -0.062 4.278 4.340 0.000 0.000 0.238 74 R C 1.945 178.176 176.300 -0.115 0.000 1.134 74 R CA 1.504 57.355 56.100 -0.414 0.000 0.975 74 R CB -0.649 29.025 30.300 -1.044 0.000 0.865 74 R HN 0.583 nan 8.270 nan 0.000 0.447 75 I N 0.775 121.369 120.570 0.040 0.000 2.286 75 I HA -0.242 3.928 4.170 0.000 0.000 0.248 75 I C 1.886 178.048 176.117 0.075 0.000 1.115 75 I CA 0.984 62.359 61.300 0.125 0.000 1.392 75 I CB -0.195 37.846 38.000 0.068 0.000 1.065 75 I HN 0.146 nan 8.210 nan 0.000 0.418 76 L N 0.001 121.245 121.223 0.035 0.000 2.240 76 L HA 0.020 4.360 4.340 0.000 0.000 0.211 76 L C 1.813 178.707 176.870 0.040 0.000 1.106 76 L CA 1.813 56.677 54.840 0.041 0.000 0.793 76 L CB -1.497 40.598 42.059 0.059 0.000 0.927 76 L HN 0.526 nan 8.230 nan 0.000 0.446 77 G N -1.780 107.032 108.800 0.021 0.000 2.205 77 G HA2 -0.211 3.749 3.960 0.000 0.000 0.180 77 G HA3 -0.211 3.749 3.960 0.000 0.000 0.180 77 G C 1.096 175.987 174.900 -0.015 0.000 1.004 77 G CA 0.285 45.396 45.100 0.018 0.000 0.670 77 G HN 0.253 nan 8.290 nan 0.000 0.496 78 L N 0.008 121.218 121.223 -0.023 0.000 1.988 78 L HA 0.264 4.604 4.340 0.000 0.000 0.207 78 L C 1.803 178.640 176.870 -0.056 0.000 1.071 78 L CA 0.972 55.797 54.840 -0.024 0.000 0.744 78 L CB -0.541 41.516 42.059 -0.003 0.000 0.893 78 L HN 0.172 nan 8.230 nan 0.000 0.433 79 L N -0.099 121.064 121.223 -0.101 0.000 2.421 79 L HA 0.280 4.620 4.340 0.000 0.000 0.263 79 L C -1.994 174.733 176.870 -0.239 0.000 1.122 79 L CA -1.916 52.837 54.840 -0.146 0.000 0.804 79 L CB 0.548 42.514 42.059 -0.156 0.000 1.150 79 L HN -0.093 nan 8.230 nan 0.000 0.457 80 P HA 0.281 nan 4.420 nan 0.000 0.312 80 P C -0.201 176.864 177.300 -0.391 0.000 1.308 80 P CA -0.109 62.880 63.100 -0.185 0.000 0.743 80 P CB 0.810 32.477 31.700 -0.054 0.000 1.364 81 F N -2.261 117.695 119.950 0.009 0.000 2.640 81 F HA 0.238 4.765 4.527 -0.000 0.000 0.285 81 F C 0.463 176.268 175.800 0.008 0.000 1.031 81 F CA 0.608 58.613 58.000 0.008 0.000 1.240 81 F CB 0.655 39.658 39.000 0.005 0.000 1.011 81 F HN 0.105 nan 8.300 nan 0.000 0.656 82 T N -0.019 114.650 114.554 0.191 0.000 2.885 82 T HA 0.363 4.713 4.350 0.000 0.000 0.322 82 T C -1.388 173.355 174.700 0.072 0.000 1.387 82 T CA -1.005 61.158 62.100 0.104 0.000 1.041 82 T CB 2.704 71.628 68.868 0.093 0.000 1.287 82 T HN 0.159 nan 8.240 nan 0.000 0.491 83 E N 0.719 120.946 120.200 0.045 0.000 2.336 83 E HA 0.570 4.920 4.350 0.000 0.000 0.267 83 E C -0.878 175.738 176.600 0.026 0.000 0.906 83 E CA -1.353 55.066 56.400 0.032 0.000 0.781 83 E CB 1.476 31.188 29.700 0.020 0.000 1.261 83 E HN 0.391 nan 8.360 nan 0.000 0.436 84 K N 1.592 122.004 120.400 0.021 0.000 2.414 84 K HA 0.076 4.396 4.320 0.000 0.000 0.272 84 K C 0.016 176.624 176.600 0.013 0.000 0.993 84 K CA -0.626 55.671 56.287 0.017 0.000 0.964 84 K CB 0.429 32.937 32.500 0.013 0.000 0.925 84 K HN 0.443 nan 8.250 nan 0.000 0.487 85 L N 3.561 124.792 121.223 0.012 0.000 2.410 85 L HA -0.018 4.322 4.340 0.000 0.000 0.273 85 L C 0.154 177.029 176.870 0.007 0.000 1.144 85 L CA -0.074 54.772 54.840 0.010 0.000 0.863 85 L CB 0.735 42.800 42.059 0.010 0.000 1.140 85 L HN 0.556 nan 8.230 nan 0.000 0.463 86 V N 3.598 123.515 119.914 0.006 0.000 3.653 86 V HA 0.464 4.584 4.120 0.000 0.000 0.282 86 V C 0.882 176.977 176.094 0.003 0.000 0.993 86 V CA -1.053 61.250 62.300 0.004 0.000 0.986 86 V CB 0.160 31.984 31.823 0.002 0.000 1.249 86 V HN 0.949 nan 8.190 nan 0.000 0.423 87 R N 1.615 122.116 120.500 0.002 0.000 2.478 87 R HA -0.116 4.224 4.340 0.000 0.000 0.277 87 R C 0.090 176.392 176.300 0.002 0.000 0.913 87 R CA 1.001 57.102 56.100 0.002 0.000 1.125 87 R CB -0.262 30.038 30.300 0.001 0.000 0.863 87 R HN 1.074 nan 8.270 nan 0.000 0.426 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