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 2v48_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 0.000 176.586 176.600 -0.023 0.000 0.000 19 K CA 0.000 56.277 56.287 -0.017 0.000 0.000 19 K CB 0.000 32.491 32.500 -0.014 0.000 0.000 20 A N 1.792 124.595 122.820 -0.028 0.000 1.229 20 A HA 0.253 4.573 4.320 -0.000 0.000 0.210 20 A C -1.069 176.486 177.584 -0.049 0.000 1.333 20 A CA -0.776 51.238 52.037 -0.040 0.000 1.261 20 A CB -0.153 18.820 19.000 -0.044 0.000 0.590 20 A HN -0.028 nan 8.150 nan 0.000 0.593 21 K N 0.215 120.588 120.400 -0.045 0.000 2.149 21 K HA 0.459 4.779 4.320 -0.000 0.000 0.245 21 K C 1.025 177.574 176.600 -0.085 0.000 1.024 21 K CA 0.040 56.297 56.287 -0.049 0.000 0.899 21 K CB 1.102 33.582 32.500 -0.032 0.000 1.038 21 K HN 0.574 nan 8.250 nan 0.000 0.496 22 V N 0.771 120.622 119.914 -0.106 0.000 3.612 22 V HA -0.059 4.061 4.120 -0.000 0.000 0.268 22 V C 1.812 177.805 176.094 -0.168 0.000 1.365 22 V CA 0.228 62.412 62.300 -0.193 0.000 1.044 22 V CB 0.169 31.788 31.823 -0.340 0.000 0.820 22 V HN 0.673 nan 8.190 nan 0.000 0.444 23 K N 2.750 123.107 120.400 -0.071 0.000 2.173 23 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 23 K C 1.624 178.179 176.600 -0.075 0.000 1.046 23 K CA 2.255 58.526 56.287 -0.027 0.000 0.929 23 K CB -0.286 32.224 32.500 0.017 0.000 0.720 23 K HN 0.450 nan 8.250 nan 0.000 0.453 24 A N -1.412 121.357 122.820 -0.086 0.000 2.288 24 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 24 A C 1.649 179.164 177.584 -0.115 0.000 1.199 24 A CA 0.433 52.419 52.037 -0.086 0.000 0.891 24 A CB -0.135 18.832 19.000 -0.056 0.000 0.923 24 A HN 0.302 nan 8.150 nan 0.000 0.500 25 T N 0.700 115.167 114.554 -0.145 0.000 3.118 25 T HA 0.152 4.502 4.350 -0.000 0.000 0.269 25 T C 0.211 174.806 174.700 -0.175 0.000 1.166 25 T CA 1.068 63.074 62.100 -0.157 0.000 1.073 25 T CB -0.598 68.154 68.868 -0.194 0.000 0.884 25 T HN 0.316 nan 8.240 nan 0.000 0.550 26 L N -1.336 119.766 121.223 -0.201 0.000 2.582 26 L HA 0.553 4.893 4.340 -0.000 0.000 0.257 26 L C 0.898 177.646 176.870 -0.204 0.000 0.974 26 L CA -1.353 53.361 54.840 -0.210 0.000 0.851 26 L CB 1.489 43.377 42.059 -0.285 0.000 1.424 26 L HN 0.069 nan 8.230 nan 0.000 0.412 27 G N 0.397 109.110 108.800 -0.146 0.000 2.379 27 G HA2 0.147 4.107 3.960 -0.000 0.000 0.287 27 G HA3 0.147 4.107 3.960 -0.000 0.000 0.287 27 G C -0.301 174.538 174.900 -0.101 0.000 1.422 27 G CA -0.281 44.762 45.100 -0.094 0.000 1.081 27 G HN 0.761 nan 8.290 nan 0.000 0.569 28 E N -0.737 119.463 120.200 0.001 0.000 2.259 28 E HA 0.517 4.867 4.350 -0.000 0.000 0.281 28 E C -0.484 176.256 176.600 0.233 0.000 1.027 28 E CA -0.643 55.820 56.400 0.104 0.000 0.838 28 E CB 0.952 30.708 29.700 0.093 0.000 1.066 28 E HN 0.518 nan 8.360 nan 0.000 0.401 29 F N -0.333 119.636 119.950 0.031 0.000 2.613 29 F HA 0.398 4.925 4.527 -0.000 0.000 0.310 29 F C -0.919 174.888 175.800 0.011 0.000 1.085 29 F CA -1.729 56.285 58.000 0.025 0.000 0.945 29 F CB 1.654 40.682 39.000 0.047 0.000 1.298 29 F HN 0.343 nan 8.300 nan 0.000 0.455 30 D N 4.449 124.824 120.400 -0.041 0.000 2.558 30 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 30 D C 1.087 177.140 176.300 -0.412 0.000 1.143 30 D CA -0.519 53.366 54.000 -0.193 0.000 1.010 30 D CB 0.208 40.949 40.800 -0.098 0.000 1.068 30 D HN 0.688 nan 8.370 nan 0.000 0.511 31 L N 0.593 121.296 121.223 -0.867 0.000 2.962 31 L HA 0.173 4.513 4.340 -0.000 0.000 0.263 31 L C 1.315 177.922 176.870 -0.439 0.000 1.152 31 L CA 0.262 54.519 54.840 -0.972 0.000 0.954 31 L CB -0.227 41.005 42.059 -1.378 0.000 1.213 31 L HN 0.107 nan 8.230 nan 0.000 0.422 32 R N -0.219 120.114 120.500 -0.278 0.000 2.279 32 R HA 0.128 4.468 4.340 -0.000 0.000 0.195 32 R C 0.634 176.900 176.300 -0.057 0.000 0.905 32 R CA -0.163 55.855 56.100 -0.136 0.000 1.044 32 R CB 0.199 30.440 30.300 -0.098 0.000 1.056 32 R HN 0.464 nan 8.270 nan 0.000 0.535 33 D N -0.390 119.930 120.400 -0.133 0.000 2.368 33 D HA -0.093 4.547 4.640 -0.000 0.000 0.240 33 D C -0.479 175.758 176.300 -0.104 0.000 1.169 33 D CA 0.118 53.996 54.000 -0.203 0.000 0.906 33 D CB 0.598 41.267 40.800 -0.218 0.000 1.187 33 D HN 0.297 nan 8.370 nan 0.000 0.435 34 Y N -0.531 119.742 120.300 -0.045 0.000 2.666 34 Y HA 0.513 5.063 4.550 -0.000 0.000 0.264 34 Y C 0.585 176.479 175.900 -0.009 0.000 1.054 34 Y CA -0.542 57.537 58.100 -0.036 0.000 1.121 34 Y CB 0.218 38.654 38.460 -0.039 0.000 1.190 34 Y HN 0.263 nan 8.280 nan 0.000 0.587 35 R N 0.079 120.526 120.500 -0.088 0.000 2.580 35 R HA 0.055 4.395 4.340 -0.000 0.000 0.285 35 R C 0.767 177.063 176.300 -0.007 0.000 0.947 35 R CA 0.458 56.538 56.100 -0.033 0.000 1.102 35 R CB 0.114 30.352 30.300 -0.103 0.000 1.696 35 R HN 0.313 nan 8.270 nan 0.000 0.506 36 N N 2.597 121.295 118.700 -0.004 0.000 2.609 36 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 36 N C 1.616 177.172 175.510 0.077 0.000 1.157 36 N CA 1.069 54.145 53.050 0.044 0.000 0.918 36 N CB -0.471 38.066 38.487 0.083 0.000 0.978 36 N HN 0.090 nan 8.380 nan 0.000 0.448 37 V N -0.793 119.164 119.914 0.071 0.000 2.148 37 V HA -0.511 3.608 4.120 -0.000 0.000 0.159 37 V C 1.842 178.002 176.094 0.109 0.000 0.927 37 V CA 2.695 65.047 62.300 0.086 0.000 1.869 37 V CB -1.566 30.298 31.823 0.069 0.000 0.952 37 V HN 0.384 nan 8.190 nan 0.000 0.434 38 E N 0.386 120.639 120.200 0.088 0.000 2.172 38 E HA -0.284 4.066 4.350 -0.000 0.000 0.213 38 E C 2.095 178.768 176.600 0.122 0.000 1.051 38 E CA 2.422 58.872 56.400 0.084 0.000 0.860 38 E CB -0.581 29.153 29.700 0.056 0.000 0.755 38 E HN 0.740 nan 8.360 nan 0.000 0.462 39 V N 1.496 121.501 119.914 0.153 0.000 2.215 39 V HA -0.339 3.780 4.120 -0.000 0.000 0.249 39 V C 2.402 178.763 176.094 0.445 0.000 1.054 39 V CA 2.329 64.776 62.300 0.244 0.000 1.012 39 V CB -0.824 31.186 31.823 0.312 0.000 0.639 39 V HN 0.263 nan 8.190 nan 0.000 0.448 40 L N -0.178 121.279 121.223 0.390 0.000 1.990 40 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 40 L C 2.569 179.693 176.870 0.423 0.000 1.072 40 L CA 2.196 57.252 54.840 0.360 0.000 0.755 40 L CB -1.014 41.106 42.059 0.102 0.000 0.889 40 L HN 0.319 nan 8.230 nan 0.000 0.432 41 K N 0.850 121.388 120.400 0.230 0.000 2.184 41 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 41 K C 2.096 178.790 176.600 0.156 0.000 1.048 41 K CA 1.935 58.316 56.287 0.157 0.000 0.931 41 K CB -0.350 32.212 32.500 0.103 0.000 0.718 41 K HN 0.170 nan 8.250 nan 0.000 0.465 42 R N -0.777 119.822 120.500 0.164 0.000 2.070 42 R HA -0.069 4.271 4.340 -0.000 0.000 0.233 42 R C 0.796 177.102 176.300 0.011 0.000 1.137 42 R CA 1.574 57.672 56.100 -0.004 0.000 0.945 42 R CB -0.332 29.839 30.300 -0.216 0.000 0.845 42 R HN 0.200 nan 8.270 nan 0.000 0.430 43 F N 1.146 121.112 119.950 0.027 0.000 2.587 43 F HA 0.065 4.592 4.527 -0.000 0.000 0.350 43 F C 0.298 176.109 175.800 0.018 0.000 1.230 43 F CA 0.088 58.104 58.000 0.028 0.000 1.404 43 F CB -0.440 38.588 39.000 0.048 0.000 1.509 43 F HN 0.063 nan 8.300 nan 0.000 0.600 44 L N -1.319 119.996 121.223 0.152 0.000 3.140 44 L HA 0.585 4.925 4.340 -0.000 0.000 0.220 44 L C 0.504 177.408 176.870 0.056 0.000 1.508 44 L CA 0.394 55.293 54.840 0.098 0.000 2.372 44 L CB -0.258 41.853 42.059 0.087 0.000 2.266 44 L HN 0.127 nan 8.230 nan 0.000 0.788 45 S N -2.428 113.297 115.700 0.043 0.000 2.569 45 S HA 0.026 4.495 4.470 -0.000 0.000 0.280 45 S C -0.448 174.168 174.600 0.027 0.000 1.044 45 S CA -0.577 57.639 58.200 0.027 0.000 1.089 45 S CB -0.049 63.166 63.200 0.025 0.000 1.299 45 S HN 0.230 nan 8.310 nan 0.000 0.453 46 E N 1.488 121.701 120.200 0.021 0.000 2.365 46 E HA 0.156 4.505 4.350 -0.000 0.000 0.188 46 E C 0.953 177.568 176.600 0.026 0.000 1.102 46 E CA 1.080 57.493 56.400 0.021 0.000 0.927 46 E CB -0.227 29.482 29.700 0.015 0.000 1.073 46 E HN 0.704 nan 8.360 nan 0.000 0.467 47 T N -6.228 108.345 114.554 0.031 0.000 3.100 47 T HA 0.249 4.599 4.350 -0.000 0.000 0.255 47 T C 1.302 176.028 174.700 0.044 0.000 0.893 47 T CA 0.347 62.468 62.100 0.035 0.000 0.882 47 T CB 0.905 69.791 68.868 0.031 0.000 1.266 47 T HN 0.077 nan 8.240 nan 0.000 0.528 48 G N 2.093 110.919 108.800 0.043 0.000 2.148 48 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.203 48 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.203 48 G C -0.188 174.732 174.900 0.034 0.000 0.993 48 G CA -0.446 44.682 45.100 0.047 0.000 0.661 48 G HN 0.496 nan 8.290 nan 0.000 0.518 49 K N 0.888 121.308 120.400 0.033 0.000 2.412 49 K HA 0.258 4.578 4.320 -0.000 0.000 0.281 49 K C 0.889 177.510 176.600 0.035 0.000 1.027 49 K CA -0.490 55.813 56.287 0.027 0.000 0.989 49 K CB 0.762 33.278 32.500 0.027 0.000 0.935 49 K HN 0.171 nan 8.250 nan 0.000 0.475 50 I N 5.211 125.793 120.570 0.020 0.000 2.471 50 I HA -0.010 4.160 4.170 -0.000 0.000 0.294 50 I C 0.852 177.001 176.117 0.053 0.000 1.123 50 I CA -0.287 61.032 61.300 0.031 0.000 1.336 50 I CB -0.847 37.148 38.000 -0.008 0.000 1.430 50 I HN 0.332 nan 8.210 nan 0.000 0.533 51 L N 9.260 130.540 121.223 0.096 0.000 2.615 51 L HA 0.013 4.353 4.340 -0.000 0.000 0.284 51 L C -1.613 175.310 176.870 0.089 0.000 1.237 51 L CA -0.854 54.044 54.840 0.098 0.000 0.905 51 L CB -0.302 41.837 42.059 0.134 0.000 1.149 51 L HN 0.390 nan 8.230 nan 0.000 0.499 52 P HA 0.187 nan 4.420 nan 0.000 0.278 52 P C 0.184 177.516 177.300 0.054 0.000 1.258 52 P CA -0.641 62.487 63.100 0.048 0.000 0.811 52 P CB 0.914 32.633 31.700 0.032 0.000 1.063 53 R N 0.196 120.724 120.500 0.046 0.000 2.134 53 R HA -0.216 4.124 4.340 -0.000 0.000 0.248 53 R C 2.474 178.796 176.300 0.038 0.000 1.143 53 R CA 2.000 58.127 56.100 0.046 0.000 0.957 53 R CB -0.363 29.957 30.300 0.034 0.000 0.867 53 R HN 0.510 nan 8.270 nan 0.000 0.441 54 R N -0.238 120.278 120.500 0.027 0.000 2.162 54 R HA -0.217 4.123 4.340 -0.000 0.000 0.245 54 R C 2.304 178.613 176.300 0.015 0.000 1.129 54 R CA 1.803 57.913 56.100 0.018 0.000 0.940 54 R CB -0.361 29.947 30.300 0.014 0.000 0.875 54 R HN 0.246 nan 8.270 nan 0.000 0.437 55 R N -0.242 120.269 120.500 0.019 0.000 2.100 55 R HA -0.022 4.318 4.340 -0.000 0.000 0.220 55 R C 2.539 178.847 176.300 0.013 0.000 1.091 55 R CA 1.667 57.770 56.100 0.005 0.000 0.986 55 R CB -0.832 29.469 30.300 0.003 0.000 0.888 55 R HN 0.491 nan 8.270 nan 0.000 0.444 56 T N -2.229 112.362 114.554 0.062 0.000 2.588 56 T HA -0.048 4.302 4.350 -0.000 0.000 0.261 56 T C 1.786 176.538 174.700 0.086 0.000 1.069 56 T CA 2.029 64.200 62.100 0.118 0.000 1.172 56 T CB -0.467 68.502 68.868 0.169 0.000 0.863 56 T HN 0.399 nan 8.240 nan 0.000 0.408 57 G N 1.056 109.899 108.800 0.070 0.000 2.268 57 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.240 57 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.240 57 G C -0.028 174.913 174.900 0.068 0.000 1.010 57 G CA 0.051 45.183 45.100 0.054 0.000 0.618 57 G HN 0.759 nan 8.290 nan 0.000 0.516 58 L N 2.095 123.380 121.223 0.103 0.000 2.514 58 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 58 L C 1.487 178.398 176.870 0.068 0.000 1.223 58 L CA 1.090 55.993 54.840 0.105 0.000 0.864 58 L CB 0.567 42.712 42.059 0.143 0.000 1.118 58 L HN 0.351 nan 8.230 nan 0.000 0.494 59 S N 1.685 117.418 115.700 0.054 0.000 2.647 59 S HA 0.308 4.778 4.470 -0.000 0.000 0.251 59 S C 1.426 176.044 174.600 0.029 0.000 1.320 59 S CA 0.275 58.496 58.200 0.036 0.000 0.968 59 S CB 0.376 63.593 63.200 0.029 0.000 1.005 59 S HN 0.739 nan 8.310 nan 0.000 0.576 60 A N 0.937 123.768 122.820 0.019 0.000 1.825 60 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 60 A C 2.103 179.691 177.584 0.006 0.000 1.206 60 A CA 1.928 53.972 52.037 0.012 0.000 0.609 60 A CB -1.271 17.733 19.000 0.008 0.000 0.851 60 A HN 0.910 nan 8.150 nan 0.000 0.445 61 K N -0.404 119.998 120.400 0.003 0.000 2.242 61 K HA -0.276 4.044 4.320 -0.000 0.000 0.206 61 K C 1.719 178.312 176.600 -0.012 0.000 1.045 61 K CA 2.119 58.403 56.287 -0.005 0.000 0.930 61 K CB -0.088 32.410 32.500 -0.003 0.000 0.726 61 K HN 0.618 nan 8.250 nan 0.000 0.462 62 E N -0.371 119.828 120.200 -0.002 0.000 2.075 62 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 62 E C 1.825 178.415 176.600 -0.018 0.000 0.969 62 E CA 0.570 56.963 56.400 -0.011 0.000 0.815 62 E CB -0.226 29.489 29.700 0.024 0.000 0.776 62 E HN 0.172 nan 8.360 nan 0.000 0.457 63 Q N 1.468 121.272 119.800 0.007 0.000 2.156 63 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 63 Q C 1.823 177.807 176.000 -0.027 0.000 0.995 63 Q CA 1.974 57.780 55.803 0.005 0.000 0.877 63 Q CB 0.006 28.755 28.738 0.017 0.000 0.920 63 Q HN 0.179 nan 8.270 nan 0.000 0.416 64 R N -0.510 119.973 120.500 -0.029 0.000 2.060 64 R HA -0.086 4.254 4.340 -0.000 0.000 0.225 64 R C 2.399 178.663 176.300 -0.060 0.000 1.155 64 R CA 1.518 57.595 56.100 -0.039 0.000 0.930 64 R CB -1.049 29.233 30.300 -0.030 0.000 0.829 64 R HN 0.469 nan 8.270 nan 0.000 0.433 65 I N 0.863 121.395 120.570 -0.063 0.000 2.381 65 I HA -0.247 3.923 4.170 -0.000 0.000 0.255 65 I C 2.172 178.221 176.117 -0.114 0.000 1.140 65 I CA 1.322 62.574 61.300 -0.080 0.000 1.404 65 I CB -0.785 37.166 38.000 -0.082 0.000 1.075 65 I HN 0.110 nan 8.210 nan 0.000 0.433 66 L N 1.740 122.883 121.223 -0.134 0.000 1.982 66 L HA 0.113 4.453 4.340 -0.000 0.000 0.206 66 L C 2.649 179.421 176.870 -0.164 0.000 1.078 66 L CA 2.241 56.962 54.840 -0.197 0.000 0.749 66 L CB -1.569 40.357 42.059 -0.221 0.000 0.894 66 L HN 0.238 nan 8.230 nan 0.000 0.436 67 A N -0.178 122.567 122.820 -0.124 0.000 1.894 67 A HA -0.354 3.966 4.320 -0.000 0.000 0.220 67 A C 2.266 179.791 177.584 -0.098 0.000 1.237 67 A CA 2.757 54.734 52.037 -0.101 0.000 0.660 67 A CB -0.919 18.041 19.000 -0.067 0.000 0.835 67 A HN 0.519 nan 8.150 nan 0.000 0.461 68 K N -0.384 119.965 120.400 -0.085 0.000 2.074 68 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 68 K C 2.131 178.680 176.600 -0.085 0.000 1.048 68 K CA 1.977 58.216 56.287 -0.079 0.000 0.926 68 K CB -1.119 31.342 32.500 -0.065 0.000 0.713 68 K HN 0.793 nan 8.250 nan 0.000 0.444 69 T N -1.677 112.827 114.554 -0.084 0.000 3.072 69 T HA 0.052 4.401 4.350 -0.000 0.000 0.266 69 T C 1.863 176.527 174.700 -0.060 0.000 1.127 69 T CA 0.633 62.700 62.100 -0.056 0.000 1.107 69 T CB -0.273 68.570 68.868 -0.042 0.000 0.910 69 T HN 0.071 nan 8.240 nan 0.000 0.513 70 I N 0.729 121.239 120.570 -0.100 0.000 2.277 70 I HA -0.012 4.158 4.170 -0.000 0.000 0.243 70 I C 2.672 178.720 176.117 -0.115 0.000 1.094 70 I CA 0.944 62.182 61.300 -0.104 0.000 1.393 70 I CB -0.205 37.721 38.000 -0.124 0.000 1.078 70 I HN 0.144 nan 8.210 nan 0.000 0.417 71 K N 0.651 120.971 120.400 -0.133 0.000 2.147 71 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 71 K C 2.190 178.709 176.600 -0.135 0.000 1.049 71 K CA 1.074 57.258 56.287 -0.172 0.000 0.936 71 K CB -0.103 32.310 32.500 -0.145 0.000 0.722 71 K HN 0.276 nan 8.250 nan 0.000 0.446 72 R N 0.546 120.979 120.500 -0.111 0.000 2.126 72 R HA -0.124 4.215 4.340 -0.000 0.000 0.224 72 R C 2.465 178.720 176.300 -0.074 0.000 1.128 72 R CA 1.502 57.525 56.100 -0.129 0.000 0.895 72 R CB -0.726 29.448 30.300 -0.210 0.000 0.817 72 R HN 0.185 nan 8.270 nan 0.000 0.435 73 A N 1.501 124.317 122.820 -0.006 0.000 1.997 73 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 73 A C 2.152 179.765 177.584 0.047 0.000 1.172 73 A CA 1.348 53.424 52.037 0.065 0.000 0.645 73 A CB -0.566 18.499 19.000 0.109 0.000 0.813 73 A HN 0.202 nan 8.150 nan 0.000 0.454 74 R N -0.251 120.242 120.500 -0.013 0.000 2.119 74 R HA -0.139 4.201 4.340 -0.000 0.000 0.246 74 R C 1.716 178.107 176.300 0.151 0.000 1.146 74 R CA 1.771 57.842 56.100 -0.049 0.000 0.962 74 R CB -0.621 29.495 30.300 -0.306 0.000 0.863 74 R HN 0.686 nan 8.270 nan 0.000 0.442 75 I N 0.788 121.423 120.570 0.108 0.000 3.444 75 I HA -0.133 4.037 4.170 -0.000 0.000 0.287 75 I C 0.665 176.857 176.117 0.125 0.000 1.302 75 I CA 0.291 61.702 61.300 0.184 0.000 1.368 75 I CB 0.133 38.182 38.000 0.082 0.000 1.048 75 I HN -0.038 nan 8.210 nan 0.000 0.487 76 L N 0.787 122.072 121.223 0.105 0.000 3.154 76 L HA 0.348 4.688 4.340 -0.000 0.000 0.266 76 L C 1.468 178.393 176.870 0.092 0.000 1.300 76 L CA 0.259 55.148 54.840 0.082 0.000 1.028 76 L CB -0.592 41.511 42.059 0.073 0.000 1.412 76 L HN 0.373 nan 8.230 nan 0.000 0.564 77 G N 0.703 109.574 108.800 0.119 0.000 2.219 77 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.271 77 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.271 77 G C 1.024 175.982 174.900 0.097 0.000 0.991 77 G CA 0.957 46.119 45.100 0.104 0.000 0.685 77 G HN 0.487 nan 8.290 nan 0.000 0.531 78 L N -1.284 119.999 121.223 0.100 0.000 2.592 78 L HA 0.497 4.837 4.340 -0.000 0.000 0.227 78 L C 0.829 177.751 176.870 0.088 0.000 1.127 78 L CA 0.246 55.138 54.840 0.087 0.000 0.884 78 L CB 0.197 42.310 42.059 0.090 0.000 1.065 78 L HN 0.187 nan 8.230 nan 0.000 0.457 79 L N 0.136 121.422 121.223 0.104 0.000 2.562 79 L HA 0.380 4.720 4.340 -0.000 0.000 0.266 79 L C -2.577 174.374 176.870 0.136 0.000 0.949 79 L CA -1.546 53.347 54.840 0.087 0.000 0.879 79 L CB 2.753 44.833 42.059 0.034 0.000 1.278 79 L HN -0.272 nan 8.230 nan 0.000 0.404 80 P HA 0.056 nan 4.420 nan 0.000 0.260 80 P C 0.277 177.691 177.300 0.190 0.000 1.207 80 P CA 0.040 63.239 63.100 0.165 0.000 0.780 80 P CB 0.176 31.939 31.700 0.105 0.000 0.789 81 F N 1.571 121.532 119.950 0.017 0.000 2.408 81 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 81 F C 1.468 177.277 175.800 0.015 0.000 1.090 81 F CA 1.329 59.337 58.000 0.014 0.000 1.427 81 F CB 0.039 39.044 39.000 0.009 0.000 1.070 81 F HN 0.257 nan 8.300 nan 0.000 0.549 82 T N -0.910 113.763 114.554 0.199 0.000 3.066 82 T HA 0.324 4.674 4.350 -0.000 0.000 0.358 82 T C -1.887 172.865 174.700 0.086 0.000 1.838 82 T CA -0.913 61.256 62.100 0.116 0.000 1.057 82 T CB 0.570 69.504 68.868 0.109 0.000 1.814 82 T HN 0.285 nan 8.240 nan 0.000 0.515 83 E N 2.066 122.302 120.200 0.061 0.000 2.412 83 E HA 0.685 5.035 4.350 -0.000 0.000 0.279 83 E C -1.351 175.270 176.600 0.036 0.000 0.984 83 E CA -1.302 55.125 56.400 0.045 0.000 0.788 83 E CB 1.357 31.083 29.700 0.043 0.000 1.277 83 E HN 0.263 nan 8.360 nan 0.000 0.455 84 K N 0.871 121.288 120.400 0.028 0.000 2.090 84 K HA 0.348 4.668 4.320 -0.000 0.000 0.250 84 K C 0.287 176.898 176.600 0.019 0.000 1.004 84 K CA -0.755 55.546 56.287 0.023 0.000 0.919 84 K CB 1.145 33.656 32.500 0.019 0.000 1.045 84 K HN 0.519 nan 8.250 nan 0.000 0.471 85 L N 0.470 121.703 121.223 0.017 0.000 2.348 85 L HA 0.005 4.345 4.340 -0.000 0.000 0.200 85 L C -0.184 176.693 176.870 0.012 0.000 1.154 85 L CA 0.637 55.485 54.840 0.014 0.000 0.856 85 L CB 0.390 42.456 42.059 0.012 0.000 1.297 85 L HN 0.305 nan 8.230 nan 0.000 0.550 86 V N 2.119 122.039 119.914 0.010 0.000 3.020 86 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 86 V C -0.244 175.854 176.094 0.006 0.000 0.868 86 V CA -0.234 62.071 62.300 0.008 0.000 1.087 86 V CB 0.066 31.893 31.823 0.008 0.000 0.954 86 V HN 0.864 nan 8.190 nan 0.000 0.495 87 R N 1.482 121.986 120.500 0.006 0.000 3.976 87 R HA -0.120 4.220 4.340 -0.000 0.000 0.448 87 R C -1.471 174.832 176.300 0.004 0.000 0.289 87 R CA 0.657 56.760 56.100 0.005 0.000 1.411 87 R CB -0.033 30.269 30.300 0.004 0.000 1.199 87 R HN 0.575 nan 8.270 nan 0.000 0.493 88 K N 0.000 120.402 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543