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 2wri_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 0.000 176.598 176.600 -0.003 0.000 0.000 19 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 19 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 20 A N 1.955 124.771 122.820 -0.007 0.000 2.651 20 A HA 0.474 4.794 4.320 -0.000 0.000 0.290 20 A C -1.062 176.516 177.584 -0.012 0.000 1.185 20 A CA -0.724 51.306 52.037 -0.011 0.000 0.746 20 A CB 0.586 19.574 19.000 -0.020 0.000 1.213 20 A HN -0.019 nan 8.150 nan 0.000 0.429 21 K N 2.045 122.447 120.400 0.002 0.000 2.477 21 K HA -0.020 4.300 4.320 -0.000 0.000 0.275 21 K C 1.469 178.070 176.600 0.003 0.000 1.054 21 K CA 0.198 56.495 56.287 0.017 0.000 1.135 21 K CB 0.456 32.977 32.500 0.034 0.000 0.854 21 K HN 0.483 nan 8.250 nan 0.000 0.484 22 V N 3.730 123.641 119.914 -0.006 0.000 2.332 22 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 22 V C 2.401 178.497 176.094 0.003 0.000 1.055 22 V CA 2.020 64.272 62.300 -0.079 0.000 1.038 22 V CB -0.465 31.230 31.823 -0.213 0.000 0.651 22 V HN 0.792 nan 8.190 nan 0.000 0.450 23 K N 0.582 121.071 120.400 0.148 0.000 2.442 23 K HA -0.107 4.213 4.320 -0.000 0.000 0.199 23 K C 1.633 178.281 176.600 0.080 0.000 1.044 23 K CA 1.276 57.706 56.287 0.238 0.000 0.941 23 K CB -0.154 32.506 32.500 0.267 0.000 0.759 23 K HN 0.496 nan 8.250 nan 0.000 0.472 24 A N -0.094 122.740 122.820 0.023 0.000 2.345 24 A HA 0.096 4.416 4.320 -0.000 0.000 0.225 24 A C 1.082 178.633 177.584 -0.055 0.000 1.243 24 A CA 0.140 52.168 52.037 -0.014 0.000 0.875 24 A CB 0.261 19.259 19.000 -0.002 0.000 0.929 24 A HN 0.262 nan 8.150 nan 0.000 0.502 25 T N 0.017 114.520 114.554 -0.085 0.000 3.054 25 T HA 0.433 4.783 4.350 -0.000 0.000 0.255 25 T C 0.234 174.843 174.700 -0.153 0.000 1.035 25 T CA 0.235 62.270 62.100 -0.108 0.000 0.941 25 T CB -0.184 68.615 68.868 -0.115 0.000 1.026 25 T HN 0.277 nan 8.240 nan 0.000 0.533 26 L N -0.565 120.521 121.223 -0.229 0.000 2.283 26 L HA 0.775 5.115 4.340 -0.000 0.000 0.259 26 L C 1.081 177.718 176.870 -0.389 0.000 1.027 26 L CA -1.453 53.182 54.840 -0.343 0.000 0.828 26 L CB 1.250 42.988 42.059 -0.534 0.000 1.380 26 L HN 0.076 nan 8.230 nan 0.000 0.425 27 G N -0.482 108.109 108.800 -0.347 0.000 3.086 27 G HA2 0.240 4.200 3.960 -0.000 0.000 0.159 27 G HA3 0.240 4.200 3.960 -0.000 0.000 0.159 27 G C -0.464 174.246 174.900 -0.316 0.000 1.654 27 G CA -0.401 44.551 45.100 -0.246 0.000 1.078 27 G HN 0.620 nan 8.290 nan 0.000 0.558 28 E N 0.859 120.990 120.200 -0.115 0.000 2.194 28 E HA 0.379 4.728 4.350 -0.000 0.000 0.284 28 E C -0.935 175.774 176.600 0.182 0.000 1.035 28 E CA -0.031 56.401 56.400 0.052 0.000 0.836 28 E CB 0.783 30.528 29.700 0.074 0.000 1.070 28 E HN 0.403 nan 8.360 nan 0.000 0.401 29 F N 0.035 120.007 119.950 0.036 0.000 2.529 29 F HA 0.406 4.933 4.527 -0.000 0.000 0.320 29 F C -0.240 175.574 175.800 0.024 0.000 1.118 29 F CA -1.701 56.322 58.000 0.038 0.000 0.915 29 F CB 1.232 40.276 39.000 0.074 0.000 1.161 29 F HN 0.199 nan 8.300 nan 0.000 0.445 30 D N 5.714 126.204 120.400 0.151 0.000 2.435 30 D HA 0.134 4.774 4.640 -0.000 0.000 0.230 30 D C 0.822 177.078 176.300 -0.074 0.000 1.215 30 D CA -0.477 53.534 54.000 0.018 0.000 0.947 30 D CB 0.610 41.423 40.800 0.022 0.000 1.048 30 D HN 0.651 nan 8.370 nan 0.000 0.512 31 L N 1.553 122.641 121.223 -0.225 0.000 2.994 31 L HA 0.362 4.702 4.340 -0.000 0.000 0.256 31 L C 1.126 177.903 176.870 -0.154 0.000 1.315 31 L CA -0.071 54.595 54.840 -0.290 0.000 1.143 31 L CB -0.235 41.519 42.059 -0.509 0.000 1.530 31 L HN 0.157 nan 8.230 nan 0.000 0.422 32 R N -0.420 120.039 120.500 -0.069 0.000 2.556 32 R HA 0.120 4.460 4.340 -0.000 0.000 0.276 32 R C 0.079 176.423 176.300 0.072 0.000 0.931 32 R CA -0.173 55.927 56.100 0.001 0.000 1.061 32 R CB 0.450 30.752 30.300 0.003 0.000 1.432 32 R HN 0.344 nan 8.270 nan 0.000 0.547 33 D N 0.779 121.180 120.400 0.000 0.000 2.402 33 D HA -0.053 4.587 4.640 -0.000 0.000 0.235 33 D C 0.040 176.286 176.300 -0.090 0.000 1.226 33 D CA -0.377 53.570 54.000 -0.088 0.000 0.918 33 D CB 0.263 41.003 40.800 -0.100 0.000 1.043 33 D HN 0.348 nan 8.370 nan 0.000 0.506 34 Y N 1.854 122.146 120.300 -0.015 0.000 2.487 34 Y HA 0.278 4.828 4.550 -0.000 0.000 0.339 34 Y C 1.104 177.002 175.900 -0.003 0.000 1.191 34 Y CA -0.215 57.878 58.100 -0.013 0.000 1.279 34 Y CB -0.016 38.436 38.460 -0.014 0.000 1.122 34 Y HN 0.209 nan 8.280 nan 0.000 0.500 35 R N 0.213 120.549 120.500 -0.273 0.000 2.492 35 R HA 0.057 4.397 4.340 -0.000 0.000 0.219 35 R C 0.115 176.366 176.300 -0.083 0.000 0.886 35 R CA 0.402 56.386 56.100 -0.194 0.000 1.003 35 R CB 0.004 30.108 30.300 -0.327 0.000 1.345 35 R HN 0.447 nan 8.270 nan 0.000 0.631 36 N N 2.546 121.211 118.700 -0.059 0.000 3.193 36 N HA -0.025 4.715 4.740 -0.000 0.000 0.312 36 N C 1.374 176.903 175.510 0.032 0.000 1.261 36 N CA 0.058 53.104 53.050 -0.007 0.000 1.208 36 N CB -0.037 38.459 38.487 0.015 0.000 1.471 36 N HN -0.007 nan 8.380 nan 0.000 0.548 37 V N -1.302 118.625 119.914 0.022 0.000 2.256 37 V HA -0.430 3.690 4.120 -0.000 0.000 0.256 37 V C 1.562 177.692 176.094 0.061 0.000 1.060 37 V CA 1.996 64.320 62.300 0.040 0.000 1.081 37 V CB -0.813 31.021 31.823 0.019 0.000 0.709 37 V HN 0.509 nan 8.190 nan 0.000 0.471 38 E N 0.390 120.615 120.200 0.041 0.000 2.517 38 E HA -0.070 4.280 4.350 -0.000 0.000 0.207 38 E C 1.586 178.220 176.600 0.057 0.000 1.144 38 E CA 1.321 57.744 56.400 0.037 0.000 0.920 38 E CB -0.306 29.403 29.700 0.017 0.000 0.867 38 E HN 0.774 nan 8.360 nan 0.000 0.580 39 V N -0.541 119.440 119.914 0.112 0.000 3.001 39 V HA -0.071 4.049 4.120 -0.000 0.000 0.228 39 V C 2.192 178.480 176.094 0.323 0.000 1.204 39 V CA 0.090 62.506 62.300 0.193 0.000 1.247 39 V CB -0.481 31.489 31.823 0.244 0.000 1.093 39 V HN 0.118 nan 8.190 nan 0.000 0.504 40 L N 0.599 122.009 121.223 0.313 0.000 1.971 40 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 40 L C 2.525 179.609 176.870 0.357 0.000 1.072 40 L CA 2.183 57.241 54.840 0.362 0.000 0.758 40 L CB -0.799 41.354 42.059 0.158 0.000 0.889 40 L HN 0.333 nan 8.230 nan 0.000 0.433 41 K N 0.672 121.180 120.400 0.179 0.000 2.385 41 K HA -0.244 4.076 4.320 -0.000 0.000 0.202 41 K C 1.929 178.581 176.600 0.086 0.000 1.044 41 K CA 1.395 57.747 56.287 0.109 0.000 0.933 41 K CB -0.276 32.258 32.500 0.056 0.000 0.744 41 K HN 0.121 nan 8.250 nan 0.000 0.479 42 R N -1.004 119.538 120.500 0.069 0.000 2.320 42 R HA 0.076 4.416 4.340 -0.000 0.000 0.211 42 R C 0.054 176.159 176.300 -0.326 0.000 0.931 42 R CA 0.179 56.188 56.100 -0.153 0.000 1.071 42 R CB 0.135 30.270 30.300 -0.275 0.000 1.025 42 R HN 0.168 nan 8.270 nan 0.000 0.495 43 F N -0.998 118.980 119.950 0.047 0.000 2.746 43 F HA 0.227 4.753 4.527 -0.000 0.000 0.320 43 F C -0.193 175.627 175.800 0.034 0.000 1.097 43 F CA -0.475 57.551 58.000 0.044 0.000 1.195 43 F CB 0.781 39.808 39.000 0.045 0.000 1.056 43 F HN -0.106 nan 8.300 nan 0.000 0.562 44 L N 1.355 122.686 121.223 0.180 0.000 2.719 44 L HA 0.263 4.603 4.340 -0.000 0.000 0.236 44 L C 1.360 178.276 176.870 0.075 0.000 1.285 44 L CA -0.727 54.185 54.840 0.120 0.000 1.222 44 L CB -1.471 40.647 42.059 0.098 0.000 1.493 44 L HN 0.258 nan 8.230 nan 0.000 0.415 45 S N 0.146 115.888 115.700 0.070 0.000 4.045 45 S HA -0.361 4.109 4.470 -0.000 0.000 0.538 45 S C 1.281 175.901 174.600 0.033 0.000 0.946 45 S CA 1.693 59.920 58.200 0.045 0.000 3.405 45 S CB -0.176 63.052 63.200 0.047 0.000 2.339 45 S HN 0.516 nan 8.310 nan 0.000 0.618 46 E N -0.497 119.722 120.200 0.031 0.000 2.444 46 E HA 0.192 4.542 4.350 -0.000 0.000 0.203 46 E C 2.408 179.026 176.600 0.029 0.000 0.847 46 E CA 1.033 57.448 56.400 0.024 0.000 1.142 46 E CB -0.935 28.775 29.700 0.018 0.000 1.125 46 E HN 0.770 nan 8.360 nan 0.000 0.521 47 T N -0.113 114.461 114.554 0.033 0.000 2.977 47 T HA 0.038 4.388 4.350 -0.000 0.000 0.271 47 T C 1.343 176.072 174.700 0.048 0.000 1.105 47 T CA 1.372 63.494 62.100 0.037 0.000 1.116 47 T CB -0.013 68.877 68.868 0.036 0.000 0.878 47 T HN 0.413 nan 8.240 nan 0.000 0.509 48 G N 0.926 109.756 108.800 0.051 0.000 2.205 48 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.180 48 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.180 48 G C 0.032 174.978 174.900 0.077 0.000 1.004 48 G CA -0.520 44.617 45.100 0.062 0.000 0.670 48 G HN 0.468 nan 8.290 nan 0.000 0.496 49 K N 0.781 121.223 120.400 0.069 0.000 2.380 49 K HA 0.375 4.695 4.320 -0.000 0.000 0.267 49 K C 0.815 177.462 176.600 0.079 0.000 0.990 49 K CA -0.185 56.144 56.287 0.070 0.000 0.946 49 K CB 0.708 33.241 32.500 0.054 0.000 0.937 49 K HN 0.144 nan 8.250 nan 0.000 0.491 50 I N 3.852 124.467 120.570 0.075 0.000 2.436 50 I HA 0.039 4.208 4.170 -0.000 0.000 0.289 50 I C 0.542 176.708 176.117 0.083 0.000 1.083 50 I CA -0.031 61.319 61.300 0.083 0.000 1.372 50 I CB -0.681 37.352 38.000 0.054 0.000 1.408 50 I HN 0.452 nan 8.210 nan 0.000 0.516 51 L N 8.296 129.588 121.223 0.115 0.000 2.483 51 L HA 0.139 4.479 4.340 -0.000 0.000 0.275 51 L C -1.914 175.012 176.870 0.093 0.000 1.220 51 L CA -1.158 53.744 54.840 0.104 0.000 0.833 51 L CB -0.213 41.922 42.059 0.128 0.000 1.102 51 L HN 0.392 nan 8.230 nan 0.000 0.490 52 P HA 0.218 nan 4.420 nan 0.000 0.276 52 P C -0.148 177.192 177.300 0.067 0.000 1.244 52 P CA -0.551 62.583 63.100 0.056 0.000 0.801 52 P CB 0.647 32.372 31.700 0.042 0.000 1.006 53 R N 1.276 121.809 120.500 0.054 0.000 2.127 53 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 53 R C 1.813 178.148 176.300 0.058 0.000 1.134 53 R CA 1.289 57.424 56.100 0.058 0.000 0.975 53 R CB -0.450 29.873 30.300 0.039 0.000 0.865 53 R HN 0.474 nan 8.270 nan 0.000 0.447 54 R N 0.224 120.751 120.500 0.046 0.000 2.316 54 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 54 R C 1.600 177.926 176.300 0.044 0.000 1.137 54 R CA 0.880 57.004 56.100 0.039 0.000 1.012 54 R CB -0.091 30.227 30.300 0.031 0.000 0.859 54 R HN 0.196 nan 8.270 nan 0.000 0.474 55 R N -0.707 119.829 120.500 0.059 0.000 2.342 55 R HA 0.033 4.373 4.340 -0.000 0.000 0.179 55 R C 2.355 178.710 176.300 0.092 0.000 0.989 55 R CA 1.442 57.579 56.100 0.061 0.000 1.125 55 R CB -0.929 29.405 30.300 0.057 0.000 1.211 55 R HN 0.271 nan 8.270 nan 0.000 0.568 56 T N -1.131 113.512 114.554 0.148 0.000 2.822 56 T HA -0.117 4.232 4.350 -0.000 0.000 0.270 56 T C 1.595 176.424 174.700 0.215 0.000 1.064 56 T CA 1.846 64.102 62.100 0.259 0.000 1.131 56 T CB -0.404 68.667 68.868 0.339 0.000 0.858 56 T HN 0.531 nan 8.240 nan 0.000 0.483 57 G N 0.714 109.594 108.800 0.135 0.000 2.196 57 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.268 57 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.268 57 G C 0.048 175.017 174.900 0.115 0.000 0.975 57 G CA 0.433 45.600 45.100 0.111 0.000 0.648 57 G HN 0.646 nan 8.290 nan 0.000 0.538 58 L N 1.203 122.501 121.223 0.125 0.000 2.468 58 L HA 0.557 4.897 4.340 -0.000 0.000 0.253 58 L C 1.622 178.517 176.870 0.042 0.000 1.237 58 L CA 0.861 55.748 54.840 0.078 0.000 0.823 58 L CB 0.493 42.564 42.059 0.019 0.000 1.124 58 L HN 0.553 nan 8.230 nan 0.000 0.504 59 S N -0.527 115.184 115.700 0.019 0.000 2.590 59 S HA 0.653 5.123 4.470 -0.000 0.000 0.282 59 S C 0.987 175.585 174.600 -0.003 0.000 1.136 59 S CA -0.093 58.114 58.200 0.012 0.000 1.030 59 S CB 0.422 63.628 63.200 0.010 0.000 1.195 59 S HN 0.643 nan 8.310 nan 0.000 0.506 60 A N 1.255 124.073 122.820 -0.004 0.000 1.821 60 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 60 A C 2.160 179.731 177.584 -0.021 0.000 1.216 60 A CA 1.843 53.874 52.037 -0.009 0.000 0.615 60 A CB -1.492 17.504 19.000 -0.006 0.000 0.862 60 A HN 0.922 nan 8.150 nan 0.000 0.450 61 K N -0.280 120.107 120.400 -0.022 0.000 2.059 61 K HA -0.268 4.051 4.320 -0.000 0.000 0.212 61 K C 1.966 178.535 176.600 -0.051 0.000 1.050 61 K CA 2.088 58.356 56.287 -0.032 0.000 0.927 61 K CB -0.285 32.199 32.500 -0.027 0.000 0.714 61 K HN 0.612 nan 8.250 nan 0.000 0.447 62 E N 0.113 120.281 120.200 -0.052 0.000 2.065 62 E HA -0.311 4.039 4.350 -0.000 0.000 0.201 62 E C 2.191 178.722 176.600 -0.115 0.000 1.016 62 E CA 1.998 58.346 56.400 -0.087 0.000 0.818 62 E CB -0.099 29.564 29.700 -0.062 0.000 0.749 62 E HN 0.303 nan 8.360 nan 0.000 0.453 63 Q N 0.851 120.602 119.800 -0.081 0.000 2.030 63 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 63 Q C 1.988 177.932 176.000 -0.094 0.000 0.986 63 Q CA 1.752 57.502 55.803 -0.089 0.000 0.843 63 Q CB -0.045 28.667 28.738 -0.044 0.000 0.904 63 Q HN 0.128 nan 8.270 nan 0.000 0.420 64 R N 0.127 120.587 120.500 -0.067 0.000 2.115 64 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 64 R C 2.465 178.721 176.300 -0.073 0.000 1.133 64 R CA 2.124 58.188 56.100 -0.059 0.000 0.935 64 R CB -1.152 29.122 30.300 -0.044 0.000 0.853 64 R HN 0.614 nan 8.270 nan 0.000 0.433 65 I N -0.649 119.871 120.570 -0.084 0.000 2.454 65 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 65 I C 2.284 178.329 176.117 -0.120 0.000 1.156 65 I CA 1.179 62.425 61.300 -0.089 0.000 1.433 65 I CB -0.382 37.564 38.000 -0.090 0.000 1.082 65 I HN 0.077 nan 8.210 nan 0.000 0.432 66 L N 2.235 123.356 121.223 -0.171 0.000 2.007 66 L HA 0.086 4.426 4.340 -0.000 0.000 0.205 66 L C 2.803 179.581 176.870 -0.154 0.000 1.073 66 L CA 2.120 56.819 54.840 -0.236 0.000 0.744 66 L CB -0.967 40.866 42.059 -0.377 0.000 0.898 66 L HN 0.232 nan 8.230 nan 0.000 0.435 67 A N -0.305 122.444 122.820 -0.119 0.000 1.929 67 A HA -0.362 3.958 4.320 -0.000 0.000 0.221 67 A C 2.286 179.846 177.584 -0.041 0.000 1.211 67 A CA 2.518 54.516 52.037 -0.065 0.000 0.657 67 A CB -0.779 18.192 19.000 -0.047 0.000 0.827 67 A HN 0.474 nan 8.150 nan 0.000 0.462 68 K N -0.682 119.690 120.400 -0.046 0.000 1.963 68 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 68 K C 2.434 179.022 176.600 -0.020 0.000 1.045 68 K CA 2.233 58.500 56.287 -0.032 0.000 0.954 68 K CB -1.182 31.295 32.500 -0.039 0.000 0.732 68 K HN 0.698 nan 8.250 nan 0.000 0.442 69 T N 0.210 114.752 114.554 -0.020 0.000 2.594 69 T HA -0.266 4.084 4.350 -0.000 0.000 0.266 69 T C 1.925 176.648 174.700 0.038 0.000 1.070 69 T CA 2.283 64.399 62.100 0.027 0.000 1.166 69 T CB -1.029 67.861 68.868 0.036 0.000 0.862 69 T HN 0.247 nan 8.240 nan 0.000 0.436 70 I N 1.432 122.004 120.570 0.004 0.000 2.381 70 I HA -0.246 3.924 4.170 -0.000 0.000 0.255 70 I C 2.773 178.922 176.117 0.054 0.000 1.140 70 I CA 1.823 63.137 61.300 0.024 0.000 1.404 70 I CB -0.479 37.524 38.000 0.005 0.000 1.075 70 I HN 0.375 nan 8.210 nan 0.000 0.433 71 K N 0.294 120.728 120.400 0.057 0.000 2.167 71 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 71 K C 2.250 178.905 176.600 0.093 0.000 1.052 71 K CA 0.646 56.996 56.287 0.105 0.000 0.956 71 K CB -0.049 32.497 32.500 0.077 0.000 0.735 71 K HN 0.240 nan 8.250 nan 0.000 0.451 72 R N 0.836 121.360 120.500 0.040 0.000 2.075 72 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 72 R C 2.450 178.781 176.300 0.051 0.000 1.140 72 R CA 1.541 57.641 56.100 0.000 0.000 0.928 72 R CB -0.557 29.686 30.300 -0.095 0.000 0.834 72 R HN 0.176 nan 8.270 nan 0.000 0.429 73 A N 1.328 124.208 122.820 0.100 0.000 1.896 73 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 73 A C 2.129 179.707 177.584 -0.010 0.000 1.206 73 A CA 2.006 54.094 52.037 0.086 0.000 0.647 73 A CB -0.689 18.353 19.000 0.070 0.000 0.828 73 A HN 0.302 nan 8.150 nan 0.000 0.455 74 R N -0.777 119.691 120.500 -0.054 0.000 2.112 74 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 74 R C 2.069 178.205 176.300 -0.274 0.000 1.137 74 R CA 2.024 57.963 56.100 -0.269 0.000 0.944 74 R CB -0.589 29.599 30.300 -0.188 0.000 0.857 74 R HN 0.651 nan 8.270 nan 0.000 0.435 75 I N 0.713 121.285 120.570 0.003 0.000 2.335 75 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 75 I C 1.374 177.500 176.117 0.014 0.000 1.129 75 I CA 0.765 62.116 61.300 0.086 0.000 1.402 75 I CB -0.168 37.898 38.000 0.110 0.000 1.069 75 I HN 0.187 nan 8.210 nan 0.000 0.424 76 L N 0.716 121.938 121.223 -0.000 0.000 2.627 76 L HA 0.116 4.456 4.340 -0.000 0.000 0.233 76 L C 1.768 178.622 176.870 -0.027 0.000 1.144 76 L CA 0.995 55.842 54.840 0.011 0.000 0.892 76 L CB -1.663 40.431 42.059 0.058 0.000 1.039 76 L HN 0.483 nan 8.230 nan 0.000 0.442 77 G N 0.108 108.853 108.800 -0.092 0.000 2.175 77 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 77 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 77 G C 1.109 175.952 174.900 -0.095 0.000 0.979 77 G CA 0.662 45.691 45.100 -0.119 0.000 0.663 77 G HN 0.450 nan 8.290 nan 0.000 0.533 78 L N -0.955 120.227 121.223 -0.069 0.000 2.599 78 L HA 0.453 4.793 4.340 -0.000 0.000 0.230 78 L C 1.140 177.978 176.870 -0.053 0.000 1.141 78 L CA 0.490 55.308 54.840 -0.037 0.000 0.877 78 L CB 0.009 42.070 42.059 0.003 0.000 1.009 78 L HN 0.277 nan 8.230 nan 0.000 0.447 79 L N -0.686 120.469 121.223 -0.113 0.000 2.518 79 L HA 0.443 4.783 4.340 -0.000 0.000 0.257 79 L C -2.632 174.100 176.870 -0.230 0.000 0.980 79 L CA -1.585 53.185 54.840 -0.116 0.000 0.837 79 L CB 3.222 45.242 42.059 -0.064 0.000 1.410 79 L HN -0.272 nan 8.230 nan 0.000 0.410 80 P HA 0.246 nan 4.420 nan 0.000 0.281 80 P C -0.020 177.212 177.300 -0.114 0.000 1.249 80 P CA -0.192 62.812 63.100 -0.160 0.000 0.810 80 P CB 0.970 32.644 31.700 -0.043 0.000 1.008 81 F N -0.098 119.864 119.950 0.019 0.000 2.446 81 F HA 0.104 4.631 4.527 -0.000 0.000 0.292 81 F C 1.488 177.298 175.800 0.016 0.000 1.096 81 F CA 0.676 58.685 58.000 0.016 0.000 1.438 81 F CB 0.637 39.644 39.000 0.012 0.000 1.107 81 F HN 0.329 nan 8.300 nan 0.000 0.546 82 T N -0.045 114.623 114.554 0.190 0.000 2.907 82 T HA 0.321 4.671 4.350 -0.000 0.000 0.344 82 T C -2.106 172.637 174.700 0.072 0.000 1.675 82 T CA -0.786 61.383 62.100 0.114 0.000 1.076 82 T CB 1.560 70.493 68.868 0.108 0.000 1.483 82 T HN 0.271 nan 8.240 nan 0.000 0.487 83 E N 2.345 122.576 120.200 0.052 0.000 2.352 83 E HA 0.558 4.908 4.350 -0.000 0.000 0.280 83 E C -1.183 175.435 176.600 0.031 0.000 0.930 83 E CA -1.366 55.055 56.400 0.036 0.000 0.765 83 E CB 1.305 31.020 29.700 0.025 0.000 1.219 83 E HN 0.263 nan 8.360 nan 0.000 0.434 84 K N 1.471 121.886 120.400 0.025 0.000 2.355 84 K HA 0.202 4.522 4.320 -0.000 0.000 0.270 84 K C 0.039 176.649 176.600 0.018 0.000 1.003 84 K CA -0.633 55.666 56.287 0.021 0.000 0.957 84 K CB 0.685 33.196 32.500 0.018 0.000 0.939 84 K HN 0.507 nan 8.250 nan 0.000 0.482 85 L N 2.088 123.321 121.223 0.016 0.000 2.452 85 L HA 0.150 4.490 4.340 -0.000 0.000 0.267 85 L C -0.714 176.163 176.870 0.011 0.000 1.188 85 L CA -0.055 54.793 54.840 0.014 0.000 0.821 85 L CB 1.039 43.106 42.059 0.013 0.000 1.102 85 L HN 0.303 nan 8.230 nan 0.000 0.470 86 V N 4.379 124.298 119.914 0.009 0.000 2.628 86 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 86 V C -0.096 176.001 176.094 0.006 0.000 1.045 86 V CA -1.079 61.226 62.300 0.007 0.000 0.905 86 V CB 1.310 33.136 31.823 0.006 0.000 0.997 86 V HN 0.806 nan 8.190 nan 0.000 0.436 87 R N 2.458 122.961 120.500 0.005 0.000 1.654 87 R HA -0.117 4.223 4.340 -0.000 0.000 0.396 87 R C -0.801 175.502 176.300 0.005 0.000 1.258 87 R CA 0.222 56.325 56.100 0.004 0.000 1.036 87 R CB -0.148 30.154 30.300 0.004 0.000 3.126 87 R HN 0.775 nan 8.270 nan 0.000 0.490 88 K N 0.000 120.403 120.400 0.005 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.005 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543