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 2xg1_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 0.000 176.587 176.600 -0.022 0.000 0.000 19 K CA 0.000 56.277 56.287 -0.016 0.000 0.000 19 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 20 A N 2.464 125.268 122.820 -0.027 0.000 2.540 20 A HA 0.178 4.498 4.320 0.000 0.000 0.264 20 A C -0.493 177.062 177.584 -0.049 0.000 1.080 20 A CA 0.574 52.590 52.037 -0.034 0.000 0.776 20 A CB -0.377 18.601 19.000 -0.037 0.000 1.011 20 A HN 0.308 nan 8.150 nan 0.000 0.514 21 K N 3.131 123.505 120.400 -0.043 0.000 2.297 21 K HA 0.195 4.515 4.320 0.000 0.000 0.286 21 K C 1.330 177.879 176.600 -0.085 0.000 1.053 21 K CA -0.265 55.989 56.287 -0.055 0.000 0.940 21 K CB 1.383 33.867 32.500 -0.027 0.000 1.019 21 K HN 0.452 nan 8.250 nan 0.000 0.475 22 V N 3.679 123.493 119.914 -0.166 0.000 2.282 22 V HA -0.314 3.806 4.120 0.000 0.000 0.249 22 V C 2.479 178.479 176.094 -0.156 0.000 1.057 22 V CA 1.972 64.094 62.300 -0.297 0.000 1.032 22 V CB -0.506 30.898 31.823 -0.698 0.000 0.645 22 V HN 0.825 nan 8.190 nan 0.000 0.447 23 K N 0.420 120.796 120.400 -0.040 0.000 2.113 23 K HA -0.258 4.062 4.320 0.000 0.000 0.208 23 K C 2.109 178.782 176.600 0.122 0.000 1.047 23 K CA 1.714 58.085 56.287 0.141 0.000 0.928 23 K CB -0.354 32.219 32.500 0.122 0.000 0.716 23 K HN 0.450 nan 8.250 nan 0.000 0.446 24 A N 0.937 123.784 122.820 0.045 0.000 1.829 24 A HA -0.160 4.160 4.320 0.000 0.000 0.216 24 A C 2.012 179.627 177.584 0.053 0.000 1.207 24 A CA 2.457 54.515 52.037 0.034 0.000 0.622 24 A CB -1.447 17.557 19.000 0.007 0.000 0.846 24 A HN 0.485 nan 8.150 nan 0.000 0.447 25 T N 0.118 114.691 114.554 0.031 0.000 3.045 25 T HA 0.009 4.359 4.350 0.000 0.000 0.269 25 T C 0.248 175.001 174.700 0.088 0.000 1.189 25 T CA 1.006 63.127 62.100 0.036 0.000 1.090 25 T CB -0.913 67.954 68.868 -0.002 0.000 0.792 25 T HN 0.297 nan 8.240 nan 0.000 0.607 26 L N -0.997 120.325 121.223 0.166 0.000 2.434 26 L HA 0.604 4.944 4.340 0.000 0.000 0.260 26 L C 1.094 178.086 176.870 0.203 0.000 0.983 26 L CA -1.225 53.775 54.840 0.266 0.000 0.820 26 L CB 1.903 44.263 42.059 0.501 0.000 1.361 26 L HN 0.098 nan 8.230 nan 0.000 0.410 27 G N 0.496 109.385 108.800 0.148 0.000 2.935 27 G HA2 0.127 4.087 3.960 0.000 0.000 0.157 27 G HA3 0.127 4.087 3.960 0.000 0.000 0.157 27 G C -0.212 174.602 174.900 -0.144 0.000 1.712 27 G CA -0.292 44.817 45.100 0.014 0.000 1.071 27 G HN 0.631 nan 8.290 nan 0.000 0.539 28 E N 0.923 121.051 120.200 -0.120 0.000 2.001 28 E HA 0.332 4.682 4.350 0.000 0.000 0.279 28 E C -1.132 175.402 176.600 -0.110 0.000 1.045 28 E CA -0.173 56.099 56.400 -0.213 0.000 0.833 28 E CB 0.562 30.193 29.700 -0.115 0.000 1.077 28 E HN 0.288 nan 8.360 nan 0.000 0.397 29 F N -0.238 119.720 119.950 0.013 0.000 2.538 29 F HA 0.406 4.933 4.527 -0.000 0.000 0.325 29 F C -0.072 175.722 175.800 -0.011 0.000 1.066 29 F CA -2.128 55.873 58.000 0.002 0.000 0.946 29 F CB 0.725 39.735 39.000 0.017 0.000 1.199 29 F HN 0.014 nan 8.300 nan 0.000 0.473 30 D N 3.407 123.961 120.400 0.256 0.000 2.483 30 D HA 0.158 4.798 4.640 0.000 0.000 0.220 30 D C 1.237 177.629 176.300 0.154 0.000 1.173 30 D CA -0.375 53.709 54.000 0.139 0.000 0.964 30 D CB 0.267 41.092 40.800 0.041 0.000 1.046 30 D HN 0.717 nan 8.370 nan 0.000 0.517 31 L N 1.011 122.379 121.223 0.242 0.000 2.556 31 L HA -0.004 4.336 4.340 0.000 0.000 0.230 31 L C 1.039 177.914 176.870 0.008 0.000 1.163 31 L CA 0.847 55.761 54.840 0.123 0.000 0.819 31 L CB -0.336 41.834 42.059 0.185 0.000 0.939 31 L HN 0.152 nan 8.230 nan 0.000 0.452 32 R N 0.634 121.145 120.500 0.019 0.000 2.694 32 R HA 0.163 4.503 4.340 0.000 0.000 0.334 32 R C -0.315 175.961 176.300 -0.039 0.000 1.143 32 R CA -0.153 55.956 56.100 0.014 0.000 1.073 32 R CB 0.000 30.320 30.300 0.032 0.000 1.366 32 R HN 0.213 nan 8.270 nan 0.000 0.577 33 D N 1.021 121.364 120.400 -0.094 0.000 2.485 33 D HA -0.020 4.620 4.640 0.000 0.000 0.229 33 D C 0.160 176.337 176.300 -0.205 0.000 1.101 33 D CA -0.831 53.034 54.000 -0.224 0.000 0.906 33 D CB 0.370 41.076 40.800 -0.156 0.000 1.019 33 D HN 0.263 nan 8.370 nan 0.000 0.516 34 Y N 1.915 122.182 120.300 -0.055 0.000 2.687 34 Y HA 0.319 4.869 4.550 0.000 0.000 0.367 34 Y C 1.218 177.081 175.900 -0.061 0.000 1.119 34 Y CA -0.346 57.714 58.100 -0.066 0.000 1.459 34 Y CB -0.148 38.280 38.460 -0.053 0.000 1.399 34 Y HN 0.262 nan 8.280 nan 0.000 0.481 35 R N -0.143 120.304 120.500 -0.089 0.000 2.636 35 R HA 0.174 4.514 4.340 0.000 0.000 0.259 35 R C -0.394 175.868 176.300 -0.063 0.000 0.970 35 R CA -0.135 55.937 56.100 -0.047 0.000 1.107 35 R CB 0.244 30.480 30.300 -0.107 0.000 1.687 35 R HN 0.396 nan 8.270 nan 0.000 0.527 36 N N 1.677 120.322 118.700 -0.091 0.000 2.605 36 N HA 0.007 4.747 4.740 0.000 0.000 0.282 36 N C 1.065 176.532 175.510 -0.071 0.000 1.206 36 N CA -0.467 52.537 53.050 -0.078 0.000 1.074 36 N CB 1.036 39.468 38.487 -0.090 0.000 1.434 36 N HN -0.073 nan 8.380 nan 0.000 0.506 37 V N 1.998 121.883 119.914 -0.049 0.000 2.265 37 V HA -0.363 3.757 4.120 0.000 0.000 0.247 37 V C 2.255 178.326 176.094 -0.040 0.000 1.024 37 V CA 1.906 64.180 62.300 -0.042 0.000 1.038 37 V CB -0.464 31.342 31.823 -0.029 0.000 0.675 37 V HN 0.567 nan 8.190 nan 0.000 0.485 38 E N -0.380 119.805 120.200 -0.026 0.000 2.114 38 E HA -0.203 4.147 4.350 0.000 0.000 0.199 38 E C 1.907 178.501 176.600 -0.010 0.000 1.008 38 E CA 1.814 58.207 56.400 -0.011 0.000 0.810 38 E CB -0.622 29.075 29.700 -0.006 0.000 0.739 38 E HN 0.434 nan 8.360 nan 0.000 0.456 39 V N 0.212 120.097 119.914 -0.048 0.000 2.278 39 V HA -0.316 3.804 4.120 0.000 0.000 0.251 39 V C 2.360 178.386 176.094 -0.113 0.000 1.062 39 V CA 2.215 64.450 62.300 -0.109 0.000 1.038 39 V CB -0.565 31.152 31.823 -0.176 0.000 0.646 39 V HN 0.271 nan 8.190 nan 0.000 0.447 40 L N -0.841 120.287 121.223 -0.158 0.000 2.202 40 L HA 0.016 4.356 4.340 0.000 0.000 0.205 40 L C 2.429 179.306 176.870 0.012 0.000 1.083 40 L CA 1.043 55.741 54.840 -0.237 0.000 0.790 40 L CB -0.594 41.314 42.059 -0.252 0.000 0.942 40 L HN 0.194 nan 8.230 nan 0.000 0.452 41 K N 0.995 121.400 120.400 0.009 0.000 2.366 41 K HA -0.161 4.159 4.320 0.000 0.000 0.202 41 K C 1.272 177.926 176.600 0.091 0.000 1.045 41 K CA 1.196 57.503 56.287 0.032 0.000 0.934 41 K CB 0.060 32.561 32.500 0.003 0.000 0.746 41 K HN 0.192 nan 8.250 nan 0.000 0.470 42 R N -0.437 120.171 120.500 0.180 0.000 2.893 42 R HA 0.101 4.441 4.340 0.000 0.000 0.317 42 R C -0.369 175.985 176.300 0.091 0.000 1.239 42 R CA -0.199 55.969 56.100 0.113 0.000 1.128 42 R CB 0.293 30.606 30.300 0.022 0.000 1.377 42 R HN 0.124 nan 8.270 nan 0.000 0.583 43 F N -1.230 118.687 119.950 -0.055 0.000 2.925 43 F HA 0.188 4.715 4.527 0.000 0.000 0.355 43 F C -0.021 175.764 175.800 -0.025 0.000 1.073 43 F CA -0.447 57.529 58.000 -0.041 0.000 1.127 43 F CB 0.688 39.658 39.000 -0.051 0.000 1.123 43 F HN -0.093 nan 8.300 nan 0.000 0.551 44 L N 1.522 122.833 121.223 0.146 0.000 2.422 44 L HA 0.272 4.612 4.340 0.000 0.000 0.256 44 L C 1.389 178.287 176.870 0.046 0.000 1.202 44 L CA -0.379 54.509 54.840 0.081 0.000 1.119 44 L CB -1.122 40.969 42.059 0.053 0.000 1.383 44 L HN 0.260 nan 8.230 nan 0.000 0.411 45 S N 1.002 116.725 115.700 0.038 0.000 4.099 45 S HA -0.372 4.098 4.470 0.000 0.000 0.538 45 S C 1.040 175.648 174.600 0.013 0.000 0.971 45 S CA 1.727 59.938 58.200 0.019 0.000 3.426 45 S CB -0.288 62.926 63.200 0.024 0.000 2.317 45 S HN 0.602 nan 8.310 nan 0.000 0.542 46 E N 0.989 121.198 120.200 0.014 0.000 2.743 46 E HA 0.214 4.564 4.350 0.000 0.000 0.222 46 E C 0.832 177.441 176.600 0.016 0.000 0.959 46 E CA 0.800 57.207 56.400 0.011 0.000 1.198 46 E CB 1.153 30.857 29.700 0.007 0.000 1.100 46 E HN 0.908 nan 8.360 nan 0.000 0.518 47 T N -3.931 110.637 114.554 0.023 0.000 3.328 47 T HA 0.396 4.746 4.350 0.000 0.000 0.305 47 T C 1.250 175.974 174.700 0.040 0.000 0.939 47 T CA 0.427 62.545 62.100 0.029 0.000 0.950 47 T CB 0.894 69.779 68.868 0.028 0.000 1.182 47 T HN 0.124 nan 8.240 nan 0.000 0.545 48 G N 2.171 110.995 108.800 0.039 0.000 2.234 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 48 G C 0.025 174.959 174.900 0.057 0.000 0.997 48 G CA -0.272 44.856 45.100 0.046 0.000 0.623 48 G HN 0.644 nan 8.290 nan 0.000 0.514 49 K N 1.628 122.060 120.400 0.054 0.000 2.402 49 K HA 0.177 4.497 4.320 0.000 0.000 0.279 49 K C 0.706 177.342 176.600 0.061 0.000 1.082 49 K CA -0.244 56.077 56.287 0.056 0.000 1.080 49 K CB 0.516 33.042 32.500 0.044 0.000 0.899 49 K HN 0.186 nan 8.250 nan 0.000 0.469 50 I N 5.413 126.022 120.570 0.066 0.000 2.818 50 I HA -0.116 4.055 4.170 0.000 0.000 0.285 50 I C 0.898 177.063 176.117 0.080 0.000 1.160 50 I CA 0.442 61.787 61.300 0.076 0.000 1.370 50 I CB -1.209 36.829 38.000 0.062 0.000 1.440 50 I HN 0.452 nan 8.210 nan 0.000 0.555 51 L N 8.963 130.244 121.223 0.096 0.000 2.499 51 L HA 0.109 4.449 4.340 0.000 0.000 0.281 51 L C -1.515 175.403 176.870 0.081 0.000 1.234 51 L CA -1.098 53.787 54.840 0.076 0.000 0.839 51 L CB -0.098 41.994 42.059 0.056 0.000 1.104 51 L HN 0.425 nan 8.230 nan 0.000 0.500 52 P HA 0.151 nan 4.420 nan 0.000 0.276 52 P C -0.234 177.096 177.300 0.051 0.000 1.252 52 P CA -0.471 62.658 63.100 0.050 0.000 0.802 52 P CB 0.685 32.405 31.700 0.033 0.000 1.035 53 R N 0.598 121.128 120.500 0.051 0.000 2.120 53 R HA -0.085 4.255 4.340 0.000 0.000 0.234 53 R C 2.181 178.499 176.300 0.030 0.000 1.123 53 R CA 1.330 57.461 56.100 0.051 0.000 0.975 53 R CB -0.498 29.831 30.300 0.048 0.000 0.866 53 R HN 0.479 nan 8.270 nan 0.000 0.446 54 R N 0.323 120.836 120.500 0.022 0.000 2.397 54 R HA -0.017 4.323 4.340 0.000 0.000 0.213 54 R C 1.172 177.472 176.300 0.001 0.000 1.102 54 R CA 0.708 56.815 56.100 0.012 0.000 1.040 54 R CB 0.064 30.370 30.300 0.011 0.000 0.844 54 R HN 0.123 nan 8.270 nan 0.000 0.478 55 R N -1.373 119.125 120.500 -0.003 0.000 2.551 55 R HA 0.047 4.387 4.340 0.000 0.000 0.316 55 R C 1.292 177.556 176.300 -0.060 0.000 0.934 55 R CA 0.892 56.976 56.100 -0.026 0.000 1.117 55 R CB 0.886 31.173 30.300 -0.023 0.000 1.626 55 R HN 0.284 nan 8.270 nan 0.000 0.513 56 T N -3.771 110.760 114.554 -0.039 0.000 3.071 56 T HA 0.204 4.554 4.350 0.000 0.000 0.239 56 T C 1.321 176.009 174.700 -0.019 0.000 0.997 56 T CA 1.027 63.078 62.100 -0.083 0.000 1.134 56 T CB 0.680 69.571 68.868 0.039 0.000 0.928 56 T HN 0.222 nan 8.240 nan 0.000 0.453 57 G N 1.390 110.207 108.800 0.028 0.000 2.130 57 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 57 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 57 G C -0.283 174.661 174.900 0.072 0.000 0.999 57 G CA 0.063 45.187 45.100 0.039 0.000 0.686 57 G HN 0.599 nan 8.290 nan 0.000 0.515 58 L N 1.068 122.355 121.223 0.106 0.000 2.448 58 L HA 0.798 5.138 4.340 0.000 0.000 0.258 58 L C 1.411 178.328 176.870 0.079 0.000 1.104 58 L CA 0.283 55.194 54.840 0.117 0.000 0.800 58 L CB 1.219 43.380 42.059 0.170 0.000 1.241 58 L HN 0.462 nan 8.230 nan 0.000 0.472 59 S N -0.351 115.390 115.700 0.067 0.000 2.566 59 S HA 0.655 5.125 4.470 0.000 0.000 0.277 59 S C 1.036 175.663 174.600 0.046 0.000 1.150 59 S CA -0.032 58.196 58.200 0.048 0.000 1.032 59 S CB 0.361 63.583 63.200 0.036 0.000 1.157 59 S HN 0.653 nan 8.310 nan 0.000 0.507 60 A N 1.298 124.139 122.820 0.035 0.000 1.823 60 A HA -0.038 4.282 4.320 0.000 0.000 0.214 60 A C 2.069 179.673 177.584 0.034 0.000 1.227 60 A CA 1.880 53.936 52.037 0.032 0.000 0.616 60 A CB -1.545 17.469 19.000 0.024 0.000 0.874 60 A HN 0.925 nan 8.150 nan 0.000 0.455 61 K N -0.116 120.302 120.400 0.029 0.000 2.304 61 K HA -0.236 4.084 4.320 0.000 0.000 0.204 61 K C 1.767 178.389 176.600 0.037 0.000 1.044 61 K CA 1.918 58.222 56.287 0.029 0.000 0.932 61 K CB -0.128 32.386 32.500 0.023 0.000 0.735 61 K HN 0.732 nan 8.250 nan 0.000 0.468 62 E N -0.371 119.858 120.200 0.048 0.000 2.035 62 E HA -0.172 4.178 4.350 0.000 0.000 0.191 62 E C 2.006 178.646 176.600 0.068 0.000 0.966 62 E CA 0.555 56.995 56.400 0.066 0.000 0.823 62 E CB -0.201 29.553 29.700 0.089 0.000 0.791 62 E HN 0.165 nan 8.360 nan 0.000 0.459 63 Q N 1.676 121.522 119.800 0.076 0.000 2.242 63 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 63 Q C 1.897 177.926 176.000 0.047 0.000 0.992 63 Q CA 1.699 57.548 55.803 0.076 0.000 0.889 63 Q CB -0.040 28.743 28.738 0.074 0.000 0.913 63 Q HN 0.115 nan 8.270 nan 0.000 0.422 64 R N -0.399 120.124 120.500 0.039 0.000 2.089 64 R HA -0.056 4.284 4.340 0.000 0.000 0.222 64 R C 2.388 178.699 176.300 0.019 0.000 1.151 64 R CA 1.583 57.699 56.100 0.027 0.000 0.908 64 R CB -0.888 29.427 30.300 0.025 0.000 0.813 64 R HN 0.333 nan 8.270 nan 0.000 0.440 65 I N 1.704 122.287 120.570 0.022 0.000 2.479 65 I HA -0.302 3.868 4.170 0.000 0.000 0.258 65 I C 2.408 178.526 176.117 0.002 0.000 1.165 65 I CA 0.730 62.040 61.300 0.018 0.000 1.422 65 I CB -0.279 37.736 38.000 0.026 0.000 1.087 65 I HN 0.212 nan 8.210 nan 0.000 0.441 66 L N 1.036 122.254 121.223 -0.008 0.000 1.993 66 L HA -0.075 4.265 4.340 0.000 0.000 0.206 66 L C 2.639 179.461 176.870 -0.079 0.000 1.074 66 L CA 2.244 57.042 54.840 -0.070 0.000 0.746 66 L CB -1.033 40.986 42.059 -0.067 0.000 0.896 66 L HN 0.132 nan 8.230 nan 0.000 0.435 67 A N -0.168 122.631 122.820 -0.036 0.000 1.859 67 A HA -0.337 3.983 4.320 0.000 0.000 0.217 67 A C 2.366 179.941 177.584 -0.015 0.000 1.198 67 A CA 2.461 54.486 52.037 -0.020 0.000 0.629 67 A CB -0.936 18.070 19.000 0.010 0.000 0.830 67 A HN 0.521 nan 8.150 nan 0.000 0.446 68 K N -0.832 119.566 120.400 -0.004 0.000 2.071 68 K HA -0.190 4.130 4.320 0.000 0.000 0.217 68 K C 1.989 178.588 176.600 -0.001 0.000 1.054 68 K CA 2.676 58.964 56.287 0.002 0.000 0.937 68 K CB -0.961 31.544 32.500 0.009 0.000 0.719 68 K HN 0.498 nan 8.250 nan 0.000 0.454 69 T N 0.636 115.189 114.554 -0.003 0.000 2.857 69 T HA 0.007 4.358 4.350 0.000 0.000 0.266 69 T C 1.817 176.508 174.700 -0.016 0.000 1.048 69 T CA 1.366 63.477 62.100 0.017 0.000 1.139 69 T CB -0.201 68.678 68.868 0.018 0.000 0.874 69 T HN 0.174 nan 8.240 nan 0.000 0.455 70 I N 0.947 121.478 120.570 -0.065 0.000 2.208 70 I HA -0.231 3.939 4.170 0.000 0.000 0.245 70 I C 2.519 178.602 176.117 -0.056 0.000 1.097 70 I CA 1.441 62.689 61.300 -0.087 0.000 1.363 70 I CB -0.355 37.588 38.000 -0.096 0.000 1.051 70 I HN 0.213 nan 8.210 nan 0.000 0.413 71 K N 0.670 121.054 120.400 -0.026 0.000 2.002 71 K HA -0.165 4.155 4.320 0.000 0.000 0.209 71 K C 2.257 178.839 176.600 -0.029 0.000 1.048 71 K CA 1.382 57.667 56.287 -0.003 0.000 0.930 71 K CB -0.248 32.269 32.500 0.029 0.000 0.714 71 K HN 0.210 nan 8.250 nan 0.000 0.438 72 R N 0.413 120.891 120.500 -0.037 0.000 2.133 72 R HA -0.230 4.110 4.340 0.000 0.000 0.245 72 R C 2.386 178.638 176.300 -0.080 0.000 1.137 72 R CA 1.790 57.841 56.100 -0.082 0.000 0.947 72 R CB -0.618 29.608 30.300 -0.123 0.000 0.865 72 R HN 0.269 nan 8.270 nan 0.000 0.437 73 A N 1.212 124.008 122.820 -0.040 0.000 2.019 73 A HA -0.178 4.142 4.320 0.000 0.000 0.219 73 A C 2.028 179.532 177.584 -0.134 0.000 1.164 73 A CA 1.307 53.317 52.037 -0.044 0.000 0.644 73 A CB -0.376 18.606 19.000 -0.030 0.000 0.805 73 A HN 0.311 nan 8.150 nan 0.000 0.449 74 R N -0.368 120.011 120.500 -0.203 0.000 2.092 74 R HA 0.034 4.374 4.340 0.000 0.000 0.231 74 R C 1.809 177.855 176.300 -0.424 0.000 1.119 74 R CA 1.410 57.237 56.100 -0.455 0.000 0.970 74 R CB -0.528 29.415 30.300 -0.596 0.000 0.864 74 R HN 0.524 nan 8.270 nan 0.000 0.440 75 I N 1.093 121.567 120.570 -0.159 0.000 2.454 75 I HA -0.184 3.986 4.170 0.000 0.000 0.254 75 I C 1.181 177.271 176.117 -0.045 0.000 1.156 75 I CA 0.813 62.098 61.300 -0.024 0.000 1.433 75 I CB -0.038 37.968 38.000 0.009 0.000 1.082 75 I HN 0.117 nan 8.210 nan 0.000 0.432 76 L N 1.068 122.245 121.223 -0.076 0.000 2.805 76 L HA 0.215 4.555 4.340 0.000 0.000 0.237 76 L C 1.635 178.473 176.870 -0.053 0.000 1.252 76 L CA 0.626 55.438 54.840 -0.047 0.000 1.064 76 L CB -1.219 40.824 42.059 -0.027 0.000 1.361 76 L HN 0.439 nan 8.230 nan 0.000 0.474 77 G N -0.087 108.664 108.800 -0.081 0.000 2.216 77 G HA2 -0.375 3.585 3.960 0.000 0.000 0.269 77 G HA3 -0.375 3.585 3.960 0.000 0.000 0.269 77 G C 1.262 176.112 174.900 -0.084 0.000 0.981 77 G CA 1.123 46.178 45.100 -0.075 0.000 0.658 77 G HN 0.438 nan 8.290 nan 0.000 0.539 78 L N -0.650 120.521 121.223 -0.086 0.000 1.982 78 L HA 0.222 4.562 4.340 0.000 0.000 0.206 78 L C 1.837 178.647 176.870 -0.100 0.000 1.078 78 L CA 0.859 55.657 54.840 -0.071 0.000 0.749 78 L CB -0.429 41.602 42.059 -0.048 0.000 0.894 78 L HN 0.172 nan 8.230 nan 0.000 0.436 79 L N 1.302 122.438 121.223 -0.145 0.000 2.326 79 L HA 0.244 4.584 4.340 0.000 0.000 0.278 79 L C -1.879 174.829 176.870 -0.269 0.000 1.092 79 L CA -1.920 52.819 54.840 -0.168 0.000 0.810 79 L CB 0.925 42.887 42.059 -0.162 0.000 1.153 79 L HN -0.031 nan 8.230 nan 0.000 0.439 80 P HA 0.030 nan 4.420 nan 0.000 0.275 80 P C 0.027 177.184 177.300 -0.239 0.000 1.270 80 P CA 0.083 63.078 63.100 -0.174 0.000 0.791 80 P CB 0.799 32.470 31.700 -0.049 0.000 1.089 81 F N -2.049 117.903 119.950 0.003 0.000 2.740 81 F HA 0.201 4.728 4.527 -0.000 0.000 0.304 81 F C 0.942 176.745 175.800 0.004 0.000 1.098 81 F CA 0.362 58.363 58.000 0.002 0.000 1.258 81 F CB 1.011 40.011 39.000 -0.000 0.000 1.061 81 F HN 0.320 nan 8.300 nan 0.000 0.598 82 T N 0.178 114.841 114.554 0.182 0.000 3.233 82 T HA 0.049 4.399 4.350 0.000 0.000 0.400 82 T C -1.076 173.669 174.700 0.076 0.000 1.740 82 T CA -0.444 61.720 62.100 0.106 0.000 1.060 82 T CB 0.538 69.463 68.868 0.095 0.000 1.720 82 T HN 0.267 nan 8.240 nan 0.000 0.485 83 E N 2.587 122.817 120.200 0.050 0.000 2.744 83 E HA 0.183 4.533 4.350 0.000 0.000 0.210 83 E C -0.575 176.041 176.600 0.027 0.000 0.950 83 E CA -0.499 55.923 56.400 0.037 0.000 1.282 83 E CB 0.161 29.879 29.700 0.031 0.000 1.123 83 E HN 0.691 nan 8.360 nan 0.000 0.544 84 K N 1.308 121.724 120.400 0.026 0.000 6.244 84 K HA -0.189 4.131 4.320 0.000 0.000 0.672 84 K C 0.097 176.706 176.600 0.016 0.000 1.917 84 K CA 0.144 56.443 56.287 0.020 0.000 1.561 84 K CB -0.844 31.666 32.500 0.017 0.000 1.816 84 K HN 0.365 nan 8.250 nan 0.000 0.310 85 L N 2.704 123.935 121.223 0.014 0.000 2.516 85 L HA -0.050 4.290 4.340 0.000 0.000 0.288 85 L C 0.500 177.375 176.870 0.009 0.000 1.246 85 L CA 0.298 55.144 54.840 0.011 0.000 0.844 85 L CB 0.612 42.676 42.059 0.009 0.000 1.106 85 L HN 0.352 nan 8.230 nan 0.000 0.509 86 V N 4.303 124.222 119.914 0.007 0.000 3.336 86 V HA 0.392 4.512 4.120 0.000 0.000 0.304 86 V C 0.429 176.525 176.094 0.005 0.000 1.073 86 V CA -0.524 61.780 62.300 0.006 0.000 1.074 86 V CB 0.728 32.554 31.823 0.005 0.000 1.161 86 V HN 0.933 nan 8.190 nan 0.000 0.460 87 R N 1.455 121.957 120.500 0.004 0.000 1.602 87 R HA -0.149 4.191 4.340 0.000 0.000 0.389 87 R C -0.789 175.513 176.300 0.003 0.000 1.286 87 R CA 0.555 56.657 56.100 0.003 0.000 1.170 87 R CB -0.387 29.914 30.300 0.002 0.000 3.387 87 R HN 0.854 nan 8.270 nan 0.000 0.484 88 K N 0.000 120.402 120.400 0.003 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