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 3knl_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 56.280 56.287 -0.012 0.000 0.000 19 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 20 A N 1.186 123.992 122.820 -0.022 0.000 3.495 20 A HA -0.039 4.281 4.320 -0.000 0.000 0.252 20 A C -0.869 176.690 177.584 -0.041 0.000 1.254 20 A CA -0.018 51.999 52.037 -0.033 0.000 0.747 20 A CB -1.110 17.870 19.000 -0.033 0.000 1.036 20 A HN 0.000 nan 8.150 nan 0.000 0.403 21 K N 0.897 121.273 120.400 -0.039 0.000 2.339 21 K HA 0.337 4.657 4.320 -0.000 0.000 0.286 21 K C 1.513 178.069 176.600 -0.072 0.000 1.050 21 K CA 0.274 56.537 56.287 -0.040 0.000 0.956 21 K CB 1.262 33.749 32.500 -0.022 0.000 0.990 21 K HN 0.549 nan 8.250 nan 0.000 0.475 22 V N 3.472 123.324 119.914 -0.103 0.000 2.667 22 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 22 V C 2.297 178.296 176.094 -0.158 0.000 1.065 22 V CA 1.537 63.711 62.300 -0.210 0.000 1.083 22 V CB -0.469 31.111 31.823 -0.406 0.000 0.692 22 V HN 0.711 nan 8.190 nan 0.000 0.468 23 K N 2.225 122.608 120.400 -0.030 0.000 2.020 23 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 23 K C 1.486 178.044 176.600 -0.070 0.000 1.050 23 K CA 2.129 58.437 56.287 0.036 0.000 0.929 23 K CB -0.499 32.039 32.500 0.063 0.000 0.714 23 K HN 0.432 nan 8.250 nan 0.000 0.443 24 A N -0.239 122.536 122.820 -0.075 0.000 2.833 24 A HA 0.205 4.525 4.320 -0.000 0.000 0.293 24 A C 0.670 178.190 177.584 -0.107 0.000 1.338 24 A CA -0.077 51.904 52.037 -0.095 0.000 0.959 24 A CB -0.129 18.835 19.000 -0.060 0.000 1.094 24 A HN 0.350 nan 8.150 nan 0.000 0.569 25 T N -0.284 114.188 114.554 -0.136 0.000 3.001 25 T HA 0.365 4.715 4.350 -0.000 0.000 0.251 25 T C 0.283 174.900 174.700 -0.138 0.000 1.040 25 T CA 0.410 62.435 62.100 -0.125 0.000 0.985 25 T CB -0.105 68.682 68.868 -0.136 0.000 1.011 25 T HN 0.332 nan 8.240 nan 0.000 0.509 26 L N 0.689 121.791 121.223 -0.202 0.000 2.370 26 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 26 L C 1.064 177.746 176.870 -0.313 0.000 1.002 26 L CA -1.179 53.516 54.840 -0.242 0.000 0.818 26 L CB 1.863 43.747 42.059 -0.292 0.000 1.325 26 L HN 0.167 nan 8.230 nan 0.000 0.418 27 G N 0.868 109.535 108.800 -0.221 0.000 2.467 27 G HA2 0.015 3.975 3.960 -0.000 0.000 0.243 27 G HA3 0.015 3.975 3.960 -0.000 0.000 0.243 27 G C -0.106 174.633 174.900 -0.268 0.000 1.521 27 G CA -0.258 44.733 45.100 -0.183 0.000 1.055 27 G HN 0.694 nan 8.290 nan 0.000 0.553 28 E N -0.476 119.649 120.200 -0.125 0.000 2.404 28 E HA 0.441 4.791 4.350 -0.000 0.000 0.261 28 E C -0.461 176.187 176.600 0.080 0.000 1.074 28 E CA -0.386 55.986 56.400 -0.046 0.000 0.917 28 E CB 0.303 30.020 29.700 0.029 0.000 0.965 28 E HN 0.408 nan 8.360 nan 0.000 0.433 29 F N 0.353 120.322 119.950 0.031 0.000 2.744 29 F HA 0.270 4.797 4.527 -0.000 0.000 0.311 29 F C -1.393 174.417 175.800 0.017 0.000 1.144 29 F CA -1.549 56.469 58.000 0.030 0.000 0.938 29 F CB 1.074 40.108 39.000 0.057 0.000 1.292 29 F HN 0.310 nan 8.300 nan 0.000 0.444 30 D N 3.343 123.785 120.400 0.070 0.000 2.500 30 D HA 0.265 4.905 4.640 -0.000 0.000 0.219 30 D C 0.815 176.936 176.300 -0.298 0.000 1.137 30 D CA -0.591 53.355 54.000 -0.089 0.000 0.946 30 D CB 0.685 41.459 40.800 -0.042 0.000 1.022 30 D HN 0.667 nan 8.370 nan 0.000 0.518 31 L N 1.266 122.202 121.223 -0.479 0.000 2.869 31 L HA 0.260 4.600 4.340 -0.000 0.000 0.259 31 L C 1.358 178.052 176.870 -0.295 0.000 1.162 31 L CA 0.236 54.742 54.840 -0.557 0.000 0.975 31 L CB -0.258 41.455 42.059 -0.578 0.000 1.217 31 L HN 0.128 nan 8.230 nan 0.000 0.418 32 R N -0.689 119.697 120.500 -0.189 0.000 2.531 32 R HA 0.160 4.500 4.340 -0.000 0.000 0.316 32 R C -0.111 176.169 176.300 -0.033 0.000 0.955 32 R CA -0.270 55.777 56.100 -0.089 0.000 1.120 32 R CB 0.423 30.690 30.300 -0.054 0.000 1.361 32 R HN 0.312 nan 8.270 nan 0.000 0.534 33 D N 0.525 120.869 120.400 -0.093 0.000 2.313 33 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 33 D C -0.242 176.016 176.300 -0.070 0.000 1.142 33 D CA -0.442 53.489 54.000 -0.116 0.000 0.847 33 D CB 0.704 41.423 40.800 -0.134 0.000 1.082 33 D HN 0.331 nan 8.370 nan 0.000 0.480 34 Y N 2.711 122.977 120.300 -0.056 0.000 2.718 34 Y HA 0.414 4.964 4.550 -0.000 0.000 0.322 34 Y C 1.046 176.934 175.900 -0.020 0.000 1.122 34 Y CA -0.495 57.578 58.100 -0.045 0.000 1.348 34 Y CB 0.157 38.592 38.460 -0.041 0.000 1.174 34 Y HN 0.134 nan 8.280 nan 0.000 0.523 35 R N 0.605 120.994 120.500 -0.185 0.000 2.144 35 R HA 0.072 4.412 4.340 -0.000 0.000 0.195 35 R C -0.127 176.149 176.300 -0.041 0.000 1.077 35 R CA 0.456 56.470 56.100 -0.143 0.000 1.120 35 R CB -0.655 29.496 30.300 -0.248 0.000 1.060 35 R HN 0.498 nan 8.270 nan 0.000 0.520 36 N N 3.685 122.365 118.700 -0.034 0.000 2.484 36 N HA -0.037 4.703 4.740 -0.000 0.000 0.295 36 N C 1.366 176.900 175.510 0.040 0.000 1.240 36 N CA 0.161 53.217 53.050 0.011 0.000 1.085 36 N CB -0.064 38.440 38.487 0.028 0.000 1.465 36 N HN 0.016 nan 8.380 nan 0.000 0.496 37 V N -0.633 119.306 119.914 0.041 0.000 2.428 37 V HA -0.362 3.758 4.120 -0.000 0.000 0.255 37 V C 1.560 177.695 176.094 0.067 0.000 1.080 37 V CA 1.775 64.108 62.300 0.055 0.000 1.083 37 V CB -0.600 31.253 31.823 0.050 0.000 0.665 37 V HN 0.564 nan 8.190 nan 0.000 0.461 38 E N 0.307 120.545 120.200 0.064 0.000 2.086 38 E HA -0.024 4.325 4.350 -0.000 0.000 0.190 38 E C 2.351 179.014 176.600 0.105 0.000 0.975 38 E CA 1.129 57.571 56.400 0.071 0.000 0.813 38 E CB -0.161 29.570 29.700 0.053 0.000 0.768 38 E HN 0.575 nan 8.360 nan 0.000 0.457 39 V N 2.164 122.153 119.914 0.124 0.000 2.233 39 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 39 V C 2.454 178.717 176.094 0.281 0.000 1.050 39 V CA 1.697 64.121 62.300 0.207 0.000 1.010 39 V CB -0.654 31.297 31.823 0.212 0.000 0.637 39 V HN 0.223 nan 8.190 nan 0.000 0.444 40 L N 0.016 121.362 121.223 0.204 0.000 1.990 40 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 40 L C 2.625 179.664 176.870 0.281 0.000 1.072 40 L CA 2.070 57.042 54.840 0.220 0.000 0.755 40 L CB -0.827 41.281 42.059 0.080 0.000 0.889 40 L HN 0.320 nan 8.230 nan 0.000 0.432 41 K N 1.176 121.677 120.400 0.169 0.000 2.144 41 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 41 K C 2.028 178.703 176.600 0.126 0.000 1.047 41 K CA 1.661 58.025 56.287 0.128 0.000 0.927 41 K CB -0.432 32.117 32.500 0.083 0.000 0.716 41 K HN 0.084 nan 8.250 nan 0.000 0.454 42 R N -1.217 119.356 120.500 0.122 0.000 2.355 42 R HA -0.100 4.240 4.340 -0.000 0.000 0.219 42 R C 0.834 177.008 176.300 -0.211 0.000 1.107 42 R CA 1.331 57.406 56.100 -0.041 0.000 1.021 42 R CB -0.201 30.051 30.300 -0.080 0.000 0.852 42 R HN 0.287 nan 8.270 nan 0.000 0.475 43 F N -0.794 119.184 119.950 0.047 0.000 2.727 43 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 43 F C 0.250 176.061 175.800 0.019 0.000 1.107 43 F CA -0.397 57.625 58.000 0.037 0.000 1.277 43 F CB 0.449 39.469 39.000 0.034 0.000 1.079 43 F HN -0.166 nan 8.300 nan 0.000 0.594 44 L N 0.913 122.237 121.223 0.170 0.000 2.326 44 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 44 L C 0.985 177.891 176.870 0.060 0.000 1.092 44 L CA -0.785 54.115 54.840 0.099 0.000 0.810 44 L CB 0.936 43.041 42.059 0.077 0.000 1.153 44 L HN 0.084 nan 8.230 nan 0.000 0.439 45 S N 1.700 117.429 115.700 0.047 0.000 2.611 45 S HA 0.006 4.476 4.470 -0.000 0.000 0.252 45 S C 1.032 175.649 174.600 0.028 0.000 1.369 45 S CA -0.429 57.790 58.200 0.031 0.000 0.975 45 S CB 0.705 63.922 63.200 0.027 0.000 0.937 45 S HN 0.630 nan 8.310 nan 0.000 0.584 46 E N 1.005 121.218 120.200 0.021 0.000 2.077 46 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 46 E C 2.299 178.914 176.600 0.027 0.000 0.989 46 E CA 1.891 58.304 56.400 0.021 0.000 0.800 46 E CB -1.520 28.189 29.700 0.016 0.000 0.746 46 E HN 0.881 nan 8.360 nan 0.000 0.452 47 T N -0.791 113.779 114.554 0.027 0.000 2.759 47 T HA -0.024 4.325 4.350 -0.000 0.000 0.269 47 T C 1.556 176.280 174.700 0.039 0.000 1.042 47 T CA 1.573 63.691 62.100 0.031 0.000 1.140 47 T CB -0.199 68.686 68.868 0.028 0.000 0.864 47 T HN 0.438 nan 8.240 nan 0.000 0.455 48 G N 1.005 109.828 108.800 0.039 0.000 2.164 48 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.154 48 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.154 48 G C -0.116 174.803 174.900 0.032 0.000 1.014 48 G CA -0.541 44.586 45.100 0.045 0.000 0.683 48 G HN 0.506 nan 8.290 nan 0.000 0.500 49 K N 0.686 121.102 120.400 0.027 0.000 2.154 49 K HA 0.553 4.873 4.320 -0.000 0.000 0.264 49 K C 0.853 177.467 176.600 0.022 0.000 1.008 49 K CA -0.802 55.493 56.287 0.013 0.000 0.937 49 K CB 1.223 33.732 32.500 0.015 0.000 1.002 49 K HN 0.082 nan 8.250 nan 0.000 0.469 50 I N 2.678 123.250 120.570 0.004 0.000 2.710 50 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 50 I C 0.791 176.936 176.117 0.047 0.000 1.181 50 I CA 0.178 61.491 61.300 0.021 0.000 1.430 50 I CB -0.521 37.469 38.000 -0.017 0.000 1.367 50 I HN 0.451 nan 8.210 nan 0.000 0.577 51 L N 7.419 128.698 121.223 0.094 0.000 2.418 51 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 51 L C -1.590 175.325 176.870 0.075 0.000 1.143 51 L CA -1.452 53.440 54.840 0.087 0.000 0.809 51 L CB 0.917 43.043 42.059 0.113 0.000 1.124 51 L HN 0.459 nan 8.230 nan 0.000 0.456 52 P HA 0.040 nan 4.420 nan 0.000 0.274 52 P C -0.088 177.247 177.300 0.060 0.000 1.260 52 P CA -0.368 62.758 63.100 0.043 0.000 0.793 52 P CB 0.768 32.486 31.700 0.031 0.000 1.048 53 R N 0.263 120.792 120.500 0.048 0.000 2.092 53 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 53 R C 2.555 178.888 176.300 0.056 0.000 1.119 53 R CA 1.537 57.671 56.100 0.057 0.000 0.970 53 R CB -0.500 29.824 30.300 0.039 0.000 0.864 53 R HN 0.406 nan 8.270 nan 0.000 0.440 54 R N -0.093 120.430 120.500 0.039 0.000 2.196 54 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 54 R C 2.096 178.415 176.300 0.033 0.000 1.108 54 R CA 1.644 57.762 56.100 0.031 0.000 0.884 54 R CB -0.662 29.651 30.300 0.022 0.000 0.839 54 R HN 0.020 nan 8.270 nan 0.000 0.431 55 R N 0.711 121.229 120.500 0.030 0.000 2.303 55 R HA -0.093 4.247 4.340 -0.000 0.000 0.225 55 R C 2.157 178.470 176.300 0.022 0.000 1.114 55 R CA 1.762 57.873 56.100 0.019 0.000 1.007 55 R CB -0.602 29.706 30.300 0.013 0.000 0.861 55 R HN 0.685 nan 8.270 nan 0.000 0.471 56 T N -5.177 109.420 114.554 0.073 0.000 3.031 56 T HA 0.243 4.593 4.350 -0.000 0.000 0.236 56 T C 1.577 176.348 174.700 0.119 0.000 1.005 56 T CA 1.093 63.270 62.100 0.129 0.000 1.230 56 T CB 0.327 69.388 68.868 0.321 0.000 0.913 56 T HN 0.254 nan 8.240 nan 0.000 0.419 57 G N 1.186 110.058 108.800 0.119 0.000 2.391 57 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.204 57 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.204 57 G C -0.066 174.899 174.900 0.109 0.000 1.012 57 G CA -0.218 44.937 45.100 0.092 0.000 0.651 57 G HN 0.662 nan 8.290 nan 0.000 0.494 58 L N 2.015 123.337 121.223 0.164 0.000 2.527 58 L HA 0.369 4.709 4.340 -0.000 0.000 0.308 58 L C 1.520 178.438 176.870 0.080 0.000 1.294 58 L CA 1.359 56.284 54.840 0.141 0.000 0.838 58 L CB -0.036 42.105 42.059 0.136 0.000 1.077 58 L HN 0.411 nan 8.230 nan 0.000 0.552 59 S N 0.021 115.758 115.700 0.062 0.000 2.641 59 S HA 0.522 4.992 4.470 -0.000 0.000 0.261 59 S C 1.204 175.818 174.600 0.022 0.000 1.257 59 S CA -0.054 58.169 58.200 0.038 0.000 0.983 59 S CB 0.972 64.192 63.200 0.033 0.000 0.990 59 S HN 0.702 nan 8.310 nan 0.000 0.572 60 A N 1.828 124.657 122.820 0.014 0.000 1.845 60 A HA -0.062 4.257 4.320 -0.000 0.000 0.215 60 A C 2.093 179.674 177.584 -0.005 0.000 1.195 60 A CA 1.917 53.957 52.037 0.005 0.000 0.616 60 A CB -1.019 17.983 19.000 0.004 0.000 0.832 60 A HN 0.920 nan 8.150 nan 0.000 0.443 61 K N -0.274 120.123 120.400 -0.004 0.000 2.160 61 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 61 K C 1.864 178.451 176.600 -0.023 0.000 1.047 61 K CA 1.880 58.159 56.287 -0.012 0.000 0.930 61 K CB -0.132 32.364 32.500 -0.006 0.000 0.720 61 K HN 0.659 nan 8.250 nan 0.000 0.450 62 E N 0.000 120.190 120.200 -0.017 0.000 2.016 62 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 62 E C 2.061 178.619 176.600 -0.069 0.000 0.985 62 E CA 1.064 57.442 56.400 -0.037 0.000 0.802 62 E CB -0.094 29.606 29.700 0.000 0.000 0.762 62 E HN 0.208 nan 8.360 nan 0.000 0.448 63 Q N 1.287 121.061 119.800 -0.044 0.000 2.156 63 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 63 Q C 1.921 177.874 176.000 -0.079 0.000 0.995 63 Q CA 1.925 57.694 55.803 -0.056 0.000 0.877 63 Q CB 0.011 28.740 28.738 -0.015 0.000 0.920 63 Q HN 0.128 nan 8.270 nan 0.000 0.416 64 R N -0.358 120.105 120.500 -0.061 0.000 2.082 64 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 64 R C 2.453 178.703 176.300 -0.084 0.000 1.140 64 R CA 1.717 57.779 56.100 -0.062 0.000 0.920 64 R CB -0.805 29.468 30.300 -0.045 0.000 0.828 64 R HN 0.354 nan 8.270 nan 0.000 0.430 65 I N 1.485 122.006 120.570 -0.083 0.000 2.381 65 I HA -0.308 3.862 4.170 -0.000 0.000 0.255 65 I C 2.458 178.493 176.117 -0.136 0.000 1.140 65 I CA 0.907 62.151 61.300 -0.094 0.000 1.404 65 I CB -0.334 37.614 38.000 -0.086 0.000 1.075 65 I HN 0.190 nan 8.210 nan 0.000 0.433 66 L N 1.132 122.249 121.223 -0.178 0.000 1.982 66 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 66 L C 2.704 179.453 176.870 -0.201 0.000 1.078 66 L CA 2.145 56.828 54.840 -0.262 0.000 0.749 66 L CB -0.900 40.944 42.059 -0.358 0.000 0.894 66 L HN 0.123 nan 8.230 nan 0.000 0.436 67 A N -0.327 122.396 122.820 -0.162 0.000 1.954 67 A HA -0.345 3.975 4.320 -0.000 0.000 0.222 67 A C 2.229 179.743 177.584 -0.117 0.000 1.199 67 A CA 2.568 54.530 52.037 -0.125 0.000 0.657 67 A CB -0.818 18.126 19.000 -0.094 0.000 0.823 67 A HN 0.521 nan 8.150 nan 0.000 0.463 68 K N -0.503 119.834 120.400 -0.106 0.000 2.097 68 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 68 K C 2.283 178.826 176.600 -0.095 0.000 1.049 68 K CA 1.864 58.094 56.287 -0.094 0.000 0.933 68 K CB -0.928 31.524 32.500 -0.080 0.000 0.717 68 K HN 0.804 nan 8.250 nan 0.000 0.442 69 T N -0.715 113.783 114.554 -0.093 0.000 2.812 69 T HA -0.034 4.316 4.350 -0.000 0.000 0.264 69 T C 1.835 176.502 174.700 -0.055 0.000 1.042 69 T CA 0.771 62.840 62.100 -0.052 0.000 1.140 69 T CB -0.241 68.598 68.868 -0.049 0.000 0.870 69 T HN -0.079 nan 8.240 nan 0.000 0.445 70 I N 2.159 122.670 120.570 -0.098 0.000 2.091 70 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 70 I C 2.419 178.471 176.117 -0.108 0.000 1.061 70 I CA 1.662 62.907 61.300 -0.091 0.000 1.317 70 I CB -1.262 36.673 38.000 -0.110 0.000 1.031 70 I HN 0.343 nan 8.210 nan 0.000 0.401 71 K N 0.152 120.468 120.400 -0.140 0.000 2.520 71 K HA -0.144 4.176 4.320 -0.000 0.000 0.197 71 K C 2.189 178.711 176.600 -0.130 0.000 1.043 71 K CA 0.803 56.982 56.287 -0.180 0.000 0.944 71 K CB -0.047 32.359 32.500 -0.157 0.000 0.770 71 K HN 0.356 nan 8.250 nan 0.000 0.480 72 R N -0.002 120.440 120.500 -0.096 0.000 2.062 72 R HA 0.096 4.436 4.340 -0.000 0.000 0.218 72 R C 2.330 178.619 176.300 -0.019 0.000 1.161 72 R CA 0.827 56.865 56.100 -0.103 0.000 0.994 72 R CB -0.256 29.936 30.300 -0.180 0.000 0.888 72 R HN 0.106 nan 8.270 nan 0.000 0.442 73 A N 1.289 124.141 122.820 0.054 0.000 2.084 73 A HA -0.219 4.100 4.320 -0.000 0.000 0.221 73 A C 2.015 179.659 177.584 0.099 0.000 1.161 73 A CA 1.405 53.510 52.037 0.113 0.000 0.653 73 A CB -0.449 18.612 19.000 0.102 0.000 0.802 73 A HN 0.226 nan 8.150 nan 0.000 0.457 74 R N -0.579 119.956 120.500 0.059 0.000 2.066 74 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 74 R C 1.940 178.446 176.300 0.344 0.000 1.131 74 R CA 1.699 57.893 56.100 0.157 0.000 0.955 74 R CB -0.402 29.772 30.300 -0.211 0.000 0.851 74 R HN 0.638 nan 8.270 nan 0.000 0.432 75 I N 0.845 121.541 120.570 0.211 0.000 2.493 75 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 75 I C 1.592 177.775 176.117 0.110 0.000 1.160 75 I CA 0.718 62.129 61.300 0.184 0.000 1.445 75 I CB -0.208 37.846 38.000 0.089 0.000 1.086 75 I HN 0.152 nan 8.210 nan 0.000 0.433 76 L N 0.902 122.183 121.223 0.096 0.000 2.552 76 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 76 L C 1.456 178.378 176.870 0.087 0.000 1.146 76 L CA 1.175 56.067 54.840 0.086 0.000 0.858 76 L CB -1.683 40.446 42.059 0.116 0.000 0.969 76 L HN 0.550 nan 8.230 nan 0.000 0.451 77 G N 0.025 108.893 108.800 0.113 0.000 2.248 77 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 77 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 77 G C 0.774 175.729 174.900 0.092 0.000 1.082 77 G CA 0.453 45.611 45.100 0.095 0.000 0.863 77 G HN 0.379 nan 8.290 nan 0.000 0.495 78 L N -1.669 119.620 121.223 0.110 0.000 2.526 78 L HA 0.442 4.782 4.340 -0.000 0.000 0.210 78 L C 1.336 178.262 176.870 0.094 0.000 1.048 78 L CA 0.270 55.164 54.840 0.091 0.000 0.852 78 L CB 0.103 42.215 42.059 0.090 0.000 1.128 78 L HN 0.189 nan 8.230 nan 0.000 0.482 79 L N 2.318 123.607 121.223 0.111 0.000 2.307 79 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 79 L C -2.268 174.697 176.870 0.159 0.000 1.023 79 L CA -1.885 53.015 54.840 0.100 0.000 0.810 79 L CB 1.627 43.721 42.059 0.058 0.000 1.231 79 L HN -0.174 nan 8.230 nan 0.000 0.423 80 P HA 0.022 nan 4.420 nan 0.000 0.271 80 P C 0.157 177.612 177.300 0.258 0.000 1.216 80 P CA -0.125 63.101 63.100 0.209 0.000 0.776 80 P CB 0.815 32.591 31.700 0.126 0.000 0.881 81 F N 1.033 120.992 119.950 0.014 0.000 2.367 81 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 81 F C 1.348 177.156 175.800 0.013 0.000 1.094 81 F CA 1.217 59.224 58.000 0.012 0.000 1.409 81 F CB -0.120 38.884 39.000 0.007 0.000 1.064 81 F HN 0.265 nan 8.300 nan 0.000 0.528 82 T N -1.412 113.270 114.554 0.213 0.000 2.749 82 T HA 0.443 4.793 4.350 -0.000 0.000 0.310 82 T C -1.228 173.523 174.700 0.084 0.000 1.496 82 T CA -0.939 61.232 62.100 0.118 0.000 1.006 82 T CB 2.901 71.831 68.868 0.104 0.000 1.457 82 T HN -0.159 nan 8.240 nan 0.000 0.497 83 E N 0.318 120.553 120.200 0.059 0.000 2.412 83 E HA 0.465 4.815 4.350 -0.000 0.000 0.279 83 E C -1.411 175.210 176.600 0.035 0.000 0.984 83 E CA -1.139 55.287 56.400 0.044 0.000 0.788 83 E CB 1.797 31.521 29.700 0.041 0.000 1.277 83 E HN 0.074 nan 8.360 nan 0.000 0.455 84 K N 1.788 122.204 120.400 0.027 0.000 2.235 84 K HA 0.304 4.624 4.320 -0.000 0.000 0.266 84 K C -0.475 176.136 176.600 0.019 0.000 0.980 84 K CA -1.071 55.230 56.287 0.022 0.000 0.849 84 K CB 1.179 33.690 32.500 0.019 0.000 1.098 84 K HN 0.421 nan 8.250 nan 0.000 0.445 85 L N 3.807 125.040 121.223 0.017 0.000 2.795 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.290 85 L C -0.561 176.316 176.870 0.012 0.000 1.206 85 L CA 0.722 55.571 54.840 0.014 0.000 0.919 85 L CB 0.024 42.091 42.059 0.013 0.000 1.227 85 L HN 0.306 nan 8.230 nan 0.000 0.483 86 V N 6.544 126.465 119.914 0.011 0.000 2.743 86 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 86 V C 0.130 176.229 176.094 0.008 0.000 1.057 86 V CA -0.919 61.386 62.300 0.009 0.000 1.006 86 V CB 1.272 33.101 31.823 0.009 0.000 1.024 86 V HN 1.009 nan 8.190 nan 0.000 0.473 87 R N 2.914 123.418 120.500 0.007 0.000 4.020 87 R HA -0.214 4.126 4.340 -0.000 0.000 0.101 87 R C -0.832 175.471 176.300 0.005 0.000 0.577 87 R CA 1.077 57.180 56.100 0.005 0.000 0.768 87 R CB -0.981 29.322 30.300 0.005 0.000 1.441 87 R HN 0.977 nan 8.270 nan 0.000 0.222 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 0.005 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543