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 3bq7_1_E DATA FIRST_RESID 0 DATA SEQUENCE RPVHLWGTEE VAAWLEHLSL CEYKDIFTRH DIRGSGLLHL ERRDLKDLGV DATA SEQUENCE TKVGHMKRIL CGIKELSR 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.243 176.300 -0.095 0.000 0.893 0 R CA 0.000 56.127 56.100 0.045 0.000 0.921 0 R CB 0.000 30.421 30.300 0.201 0.000 0.687 1 P HA 0.135 nan 4.420 nan 0.000 0.265 1 P C 0.979 177.888 177.300 -0.653 0.000 1.193 1 P CA -0.250 62.492 63.100 -0.596 0.000 0.765 1 P CB 1.795 33.042 31.700 -0.754 0.000 0.823 2 V N 4.415 123.866 119.914 -0.771 0.000 2.407 2 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 2 V C 2.012 177.537 176.094 -0.948 0.000 1.041 2 V CA 1.522 63.080 62.300 -1.236 0.000 1.040 2 V CB -1.177 30.017 31.823 -1.049 0.000 0.671 2 V HN 0.698 nan 8.190 nan 0.000 0.455 3 H N 1.364 120.189 119.070 -0.407 0.000 2.466 3 H HA -0.201 4.355 4.556 0.000 0.000 0.297 3 H C 1.981 177.271 175.328 -0.063 0.000 1.113 3 H CA 2.015 57.946 56.048 -0.195 0.000 1.273 3 H CB -1.078 28.617 29.762 -0.112 0.000 1.371 3 H HN 0.597 nan 8.280 nan 0.000 0.528 4 L N -3.205 117.921 121.223 -0.163 0.000 2.599 4 L HA 0.193 4.532 4.340 -0.000 0.000 0.230 4 L C 0.091 177.063 176.870 0.172 0.000 1.141 4 L CA -0.438 54.417 54.840 0.025 0.000 0.877 4 L CB -0.455 41.600 42.059 -0.007 0.000 1.009 4 L HN -0.048 nan 8.230 nan 0.000 0.447 5 W N 2.998 124.267 121.300 -0.052 0.000 2.534 5 W HA 0.343 5.003 4.660 -0.000 0.000 0.340 5 W C 1.335 177.856 176.519 0.003 0.000 1.352 5 W CA -0.008 57.322 57.345 -0.026 0.000 1.305 5 W CB -0.619 28.820 29.460 -0.035 0.000 1.299 5 W HN 0.261 nan 8.180 nan 0.000 0.572 6 G N 2.013 110.916 108.800 0.171 0.000 2.699 6 G HA2 0.047 4.007 3.960 -0.000 0.000 0.246 6 G HA3 0.047 4.007 3.960 -0.000 0.000 0.246 6 G C 1.018 175.980 174.900 0.102 0.000 1.219 6 G CA 0.124 45.285 45.100 0.101 0.000 0.866 6 G HN 0.508 nan 8.290 nan 0.000 0.572 7 T N -0.942 113.666 114.554 0.090 0.000 2.778 7 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 7 T C 2.123 176.866 174.700 0.072 0.000 1.050 7 T CA 2.207 64.371 62.100 0.105 0.000 1.137 7 T CB -0.172 68.750 68.868 0.091 0.000 0.860 7 T HN 0.465 nan 8.240 nan 0.000 0.468 8 E N 0.323 120.533 120.200 0.018 0.000 2.216 8 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 8 E C 2.174 178.696 176.600 -0.130 0.000 0.988 8 E CA 0.625 57.004 56.400 -0.034 0.000 0.834 8 E CB -0.144 29.533 29.700 -0.039 0.000 0.772 8 E HN 0.511 nan 8.360 nan 0.000 0.479 9 E N -0.570 119.519 120.200 -0.185 0.000 2.077 9 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 9 E C 2.027 178.236 176.600 -0.652 0.000 0.989 9 E CA 0.928 57.015 56.400 -0.521 0.000 0.800 9 E CB -0.243 29.091 29.700 -0.610 0.000 0.746 9 E HN 0.074 nan 8.360 nan 0.000 0.452 10 V N 1.164 120.977 119.914 -0.169 0.000 2.255 10 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 10 V C 2.284 178.422 176.094 0.073 0.000 1.051 10 V CA 1.834 64.203 62.300 0.116 0.000 1.018 10 V CB -1.118 30.904 31.823 0.333 0.000 0.641 10 V HN 0.354 nan 8.190 nan 0.000 0.445 11 A N 0.316 123.144 122.820 0.013 0.000 1.915 11 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 11 A C 2.457 179.960 177.584 -0.135 0.000 1.198 11 A CA 3.058 55.079 52.037 -0.028 0.000 0.647 11 A CB -1.118 17.860 19.000 -0.036 0.000 0.825 11 A HN 0.669 nan 8.150 nan 0.000 0.456 12 A N -1.635 121.034 122.820 -0.250 0.000 1.859 12 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 12 A C 1.945 179.214 177.584 -0.524 0.000 1.198 12 A CA 1.956 53.727 52.037 -0.442 0.000 0.629 12 A CB -1.297 17.391 19.000 -0.521 0.000 0.830 12 A HN 0.993 nan 8.150 nan 0.000 0.446 13 W N 0.644 121.626 121.300 -0.529 0.000 2.277 13 W HA -0.305 4.354 4.660 -0.001 0.000 0.327 13 W C 1.916 178.372 176.519 -0.105 0.000 1.284 13 W CA 2.523 59.751 57.345 -0.195 0.000 1.277 13 W CB -0.706 28.774 29.460 0.033 0.000 1.141 13 W HN 0.297 nan 8.180 nan 0.000 0.482 14 L N -0.124 120.962 121.223 -0.228 0.000 2.042 14 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 14 L C 2.559 179.209 176.870 -0.366 0.000 1.076 14 L CA 2.118 56.682 54.840 -0.460 0.000 0.749 14 L CB -1.079 40.801 42.059 -0.298 0.000 0.893 14 L HN 0.136 nan 8.230 nan 0.000 0.432 15 E N -0.463 119.573 120.200 -0.273 0.000 2.204 15 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 15 E C 1.934 178.444 176.600 -0.149 0.000 0.990 15 E CA 1.062 57.339 56.400 -0.206 0.000 0.821 15 E CB -0.000 29.579 29.700 -0.201 0.000 0.750 15 E HN 0.602 nan 8.360 nan 0.000 0.477 16 H N -0.737 118.197 119.070 -0.227 0.000 2.524 16 H HA 0.038 4.594 4.556 -0.000 0.000 0.282 16 H C 1.397 176.563 175.328 -0.271 0.000 1.016 16 H CA 0.466 56.390 56.048 -0.207 0.000 1.270 16 H CB 0.353 30.013 29.762 -0.170 0.000 1.394 16 H HN 0.189 nan 8.280 nan 0.000 0.568 17 L N -0.471 120.584 121.223 -0.280 0.000 2.640 17 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 17 L C 0.405 177.133 176.870 -0.237 0.000 1.123 17 L CA -0.123 54.519 54.840 -0.330 0.000 0.900 17 L CB 0.464 42.169 42.059 -0.590 0.000 1.146 17 L HN 0.039 nan 8.230 nan 0.000 0.484 18 S N 0.933 116.523 115.700 -0.184 0.000 3.749 18 S HA -0.142 4.328 4.470 -0.000 0.000 0.348 18 S C 0.439 174.936 174.600 -0.170 0.000 1.045 18 S CA 0.395 58.510 58.200 -0.141 0.000 1.051 18 S CB -1.514 61.623 63.200 -0.105 0.000 0.898 18 S HN 0.383 nan 8.310 nan 0.000 0.472 19 L N -0.363 120.743 121.223 -0.196 0.000 3.209 19 L HA 0.203 4.543 4.340 -0.000 0.000 0.279 19 L C 1.622 178.451 176.870 -0.068 0.000 1.301 19 L CA -0.478 54.289 54.840 -0.121 0.000 1.004 19 L CB 0.165 42.104 42.059 -0.200 0.000 1.402 19 L HN 0.533 nan 8.230 nan 0.000 0.577 20 C N 0.023 119.254 119.300 -0.114 0.000 2.411 20 C HA -0.179 4.281 4.460 -0.000 0.000 0.279 20 C C 2.339 177.270 174.990 -0.099 0.000 1.288 20 C CA 1.197 60.154 59.018 -0.101 0.000 1.764 20 C CB -0.998 26.685 27.740 -0.094 0.000 1.974 20 C HN 0.758 nan 8.230 nan 0.000 0.498 21 E N -0.221 119.876 120.200 -0.171 0.000 2.510 21 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 21 E C 0.864 177.233 176.600 -0.386 0.000 1.072 21 E CA 1.323 57.552 56.400 -0.285 0.000 0.883 21 E CB -0.411 29.051 29.700 -0.397 0.000 0.818 21 E HN 0.826 nan 8.360 nan 0.000 0.548 22 Y N 0.348 120.619 120.300 -0.048 0.000 2.430 22 Y HA 0.283 4.833 4.550 -0.001 0.000 0.248 22 Y C 1.658 177.598 175.900 0.067 0.000 1.108 22 Y CA -0.541 57.572 58.100 0.022 0.000 1.264 22 Y CB 0.579 38.993 38.460 -0.078 0.000 1.172 22 Y HN -0.136 nan 8.280 nan 0.000 0.520 23 K N 0.756 121.219 120.400 0.105 0.000 2.228 23 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 23 K C 0.680 177.390 176.600 0.185 0.000 1.045 23 K CA 2.100 58.452 56.287 0.107 0.000 0.931 23 K CB -0.187 32.328 32.500 0.024 0.000 0.727 23 K HN 0.409 nan 8.250 nan 0.000 0.458 24 D N 0.835 121.332 120.400 0.161 0.000 2.106 24 D HA -0.177 4.462 4.640 -0.000 0.000 0.194 24 D C 1.886 178.328 176.300 0.235 0.000 0.988 24 D CA 1.802 55.896 54.000 0.157 0.000 0.845 24 D CB -0.252 40.614 40.800 0.110 0.000 0.990 24 D HN 0.194 nan 8.370 nan 0.000 0.448 25 I N -0.907 119.841 120.570 0.296 0.000 2.118 25 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 25 I C 1.923 178.266 176.117 0.377 0.000 1.070 25 I CA 1.399 62.915 61.300 0.359 0.000 1.327 25 I CB -0.905 37.270 38.000 0.292 0.000 1.034 25 I HN -0.084 nan 8.210 nan 0.000 0.405 26 F N 1.938 121.998 119.950 0.183 0.000 2.287 26 F HA -0.181 4.346 4.527 0.000 0.000 0.301 26 F C 2.588 178.488 175.800 0.166 0.000 1.069 26 F CA 1.903 60.000 58.000 0.162 0.000 1.372 26 F CB -0.863 38.236 39.000 0.165 0.000 1.056 26 F HN 0.120 nan 8.300 nan 0.000 0.523 27 T N -1.245 113.495 114.554 0.310 0.000 2.953 27 T HA -0.014 4.336 4.350 -0.000 0.000 0.247 27 T C 2.040 176.828 174.700 0.145 0.000 1.029 27 T CA 0.518 62.736 62.100 0.196 0.000 1.144 27 T CB 0.037 68.994 68.868 0.149 0.000 0.870 27 T HN 0.087 nan 8.240 nan 0.000 0.446 28 R N 0.835 121.425 120.500 0.150 0.000 2.097 28 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 28 R C 1.856 178.149 176.300 -0.012 0.000 1.135 28 R CA 1.734 57.862 56.100 0.047 0.000 0.934 28 R CB -0.623 29.689 30.300 0.019 0.000 0.846 28 R HN 0.480 nan 8.270 nan 0.000 0.431 29 H N 0.721 119.794 119.070 0.006 0.000 2.571 29 H HA -0.013 4.543 4.556 -0.000 0.000 0.283 29 H C -0.247 175.071 175.328 -0.018 0.000 1.075 29 H CA 0.653 56.684 56.048 -0.028 0.000 1.191 29 H CB -0.705 29.003 29.762 -0.089 0.000 1.309 29 H HN 0.210 nan 8.280 nan 0.000 0.628 30 D N -0.046 120.408 120.400 0.089 0.000 2.702 30 D HA -0.164 4.476 4.640 -0.000 0.000 0.233 30 D C -0.589 175.761 176.300 0.083 0.000 1.164 30 D CA 0.248 54.292 54.000 0.073 0.000 0.638 30 D CB -0.884 39.940 40.800 0.040 0.000 1.041 30 D HN 0.365 nan 8.370 nan 0.000 0.422 31 I N 1.165 121.798 120.570 0.105 0.000 2.577 31 I HA -0.046 4.124 4.170 -0.000 0.000 0.299 31 I C 1.398 177.603 176.117 0.146 0.000 1.157 31 I CA 0.377 61.733 61.300 0.093 0.000 1.418 31 I CB -0.523 37.523 38.000 0.077 0.000 1.467 31 I HN -0.025 nan 8.210 nan 0.000 0.624 32 R N 3.428 123.994 120.500 0.110 0.000 2.738 32 R HA 0.209 4.549 4.340 -0.000 0.000 0.275 32 R C 1.547 177.939 176.300 0.153 0.000 1.121 32 R CA 0.311 56.489 56.100 0.129 0.000 1.207 32 R CB 0.074 30.427 30.300 0.088 0.000 1.141 32 R HN 0.634 nan 8.270 nan 0.000 0.571 33 G N 0.483 109.395 108.800 0.187 0.000 2.679 33 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.217 33 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.217 33 G C 1.450 176.366 174.900 0.026 0.000 1.267 33 G CA 1.984 47.164 45.100 0.133 0.000 0.799 33 G HN 0.661 nan 8.290 nan 0.000 0.606 34 S N 0.979 116.715 115.700 0.061 0.000 2.389 34 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 34 S C 2.492 177.158 174.600 0.110 0.000 1.052 34 S CA 2.149 60.398 58.200 0.082 0.000 1.053 34 S CB -1.356 61.874 63.200 0.050 0.000 0.886 34 S HN 0.814 nan 8.310 nan 0.000 0.456 35 G N 2.252 111.087 108.800 0.059 0.000 2.529 35 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 35 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 35 G C 1.453 176.411 174.900 0.096 0.000 1.177 35 G CA 1.205 46.336 45.100 0.053 0.000 0.773 35 G HN 0.522 nan 8.290 nan 0.000 0.573 36 L N -0.278 120.984 121.223 0.065 0.000 1.978 36 L HA -0.185 4.155 4.340 -0.000 0.000 0.218 36 L C 2.807 179.673 176.870 -0.007 0.000 1.075 36 L CA 1.008 55.862 54.840 0.023 0.000 0.767 36 L CB -0.643 41.346 42.059 -0.117 0.000 0.890 36 L HN 0.168 nan 8.230 nan 0.000 0.434 37 L N -0.939 120.265 121.223 -0.032 0.000 2.456 37 L HA -0.244 4.096 4.340 -0.000 0.000 0.225 37 L C 1.506 178.176 176.870 -0.333 0.000 1.142 37 L CA 1.677 56.420 54.840 -0.160 0.000 0.796 37 L CB -1.043 40.917 42.059 -0.166 0.000 0.920 37 L HN 0.365 nan 8.230 nan 0.000 0.446 38 H N -3.138 115.900 119.070 -0.053 0.000 3.233 38 H HA 0.344 4.899 4.556 -0.000 0.000 0.263 38 H C 0.281 175.594 175.328 -0.025 0.000 1.168 38 H CA -0.863 55.162 56.048 -0.038 0.000 1.159 38 H CB 0.033 29.771 29.762 -0.040 0.000 1.593 38 H HN 0.032 nan 8.280 nan 0.000 0.580 39 L N 1.896 123.166 121.223 0.078 0.000 2.559 39 L HA 0.009 4.348 4.340 -0.000 0.000 0.282 39 L C 0.225 177.117 176.870 0.036 0.000 1.232 39 L CA 0.940 55.808 54.840 0.046 0.000 0.885 39 L CB 0.453 42.544 42.059 0.054 0.000 1.131 39 L HN 0.332 nan 8.230 nan 0.000 0.498 40 E N 1.796 122.011 120.200 0.025 0.000 2.299 40 E HA 0.250 4.600 4.350 -0.000 0.000 0.265 40 E C 0.327 176.937 176.600 0.017 0.000 0.911 40 E CA -0.897 55.515 56.400 0.020 0.000 0.789 40 E CB 1.942 31.652 29.700 0.018 0.000 1.246 40 E HN 0.409 nan 8.360 nan 0.000 0.427 41 R N 1.618 122.129 120.500 0.018 0.000 2.196 41 R HA -0.307 4.032 4.340 -0.000 0.000 0.259 41 R C 1.663 177.969 176.300 0.011 0.000 1.154 41 R CA 2.080 58.191 56.100 0.018 0.000 0.976 41 R CB -0.010 30.300 30.300 0.016 0.000 0.888 41 R HN 0.483 nan 8.270 nan 0.000 0.453 42 R N -0.066 120.438 120.500 0.006 0.000 2.066 42 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 42 R C 2.018 178.310 176.300 -0.012 0.000 1.131 42 R CA 1.569 57.669 56.100 0.001 0.000 0.955 42 R CB -0.335 29.966 30.300 0.002 0.000 0.851 42 R HN 0.398 nan 8.270 nan 0.000 0.432 43 D N 1.109 121.497 120.400 -0.019 0.000 2.133 43 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 43 D C 2.025 178.276 176.300 -0.082 0.000 1.001 43 D CA 1.269 55.238 54.000 -0.052 0.000 0.844 43 D CB -0.241 40.530 40.800 -0.048 0.000 0.944 43 D HN 0.227 nan 8.370 nan 0.000 0.447 44 L N 0.511 121.710 121.223 -0.040 0.000 2.046 44 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 44 L C 2.473 179.333 176.870 -0.016 0.000 1.077 44 L CA 1.096 55.921 54.840 -0.024 0.000 0.747 44 L CB -0.373 41.702 42.059 0.027 0.000 0.896 44 L HN -0.028 nan 8.230 nan 0.000 0.432 45 K N -0.109 120.288 120.400 -0.004 0.000 2.097 45 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 45 K C 1.639 178.240 176.600 0.001 0.000 1.049 45 K CA 1.296 57.589 56.287 0.011 0.000 0.933 45 K CB -0.095 32.413 32.500 0.013 0.000 0.717 45 K HN 0.312 nan 8.250 nan 0.000 0.442 46 D N 0.749 121.133 120.400 -0.026 0.000 2.234 46 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 46 D C 1.606 177.846 176.300 -0.100 0.000 0.962 46 D CA 0.699 54.680 54.000 -0.032 0.000 0.855 46 D CB 0.171 40.953 40.800 -0.030 0.000 0.951 46 D HN 0.133 nan 8.370 nan 0.000 0.500 47 L N -0.349 120.768 121.223 -0.176 0.000 2.599 47 L HA 0.070 4.410 4.340 -0.000 0.000 0.230 47 L C 1.541 178.365 176.870 -0.078 0.000 1.141 47 L CA 0.550 55.193 54.840 -0.328 0.000 0.877 47 L CB 0.081 41.878 42.059 -0.436 0.000 1.009 47 L HN 0.174 nan 8.230 nan 0.000 0.447 48 G N -0.828 107.987 108.800 0.026 0.000 2.279 48 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 48 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 48 G C 0.380 175.410 174.900 0.217 0.000 1.015 48 G CA 0.062 45.245 45.100 0.137 0.000 0.621 48 G HN 0.058 nan 8.290 nan 0.000 0.506 49 V N 2.227 122.257 119.914 0.192 0.000 2.788 49 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 49 V C 1.617 177.793 176.094 0.135 0.000 1.069 49 V CA 1.815 64.214 62.300 0.165 0.000 1.173 49 V CB 1.161 32.936 31.823 -0.080 0.000 0.925 49 V HN 1.027 nan 8.190 nan 0.000 0.492 50 T N 0.334 114.984 114.554 0.159 0.000 3.236 50 T HA 0.168 4.518 4.350 -0.000 0.000 0.265 50 T C 0.486 175.207 174.700 0.035 0.000 0.912 50 T CA -0.462 61.689 62.100 0.084 0.000 0.946 50 T CB 0.011 68.927 68.868 0.080 0.000 1.241 50 T HN 0.433 nan 8.240 nan 0.000 0.513 51 K N 2.587 122.992 120.400 0.009 0.000 2.351 51 K HA 0.351 4.671 4.320 -0.000 0.000 0.287 51 K C 1.129 177.661 176.600 -0.114 0.000 1.068 51 K CA -0.229 55.968 56.287 -0.150 0.000 0.998 51 K CB 1.036 33.250 32.500 -0.477 0.000 0.968 51 K HN 0.002 nan 8.250 nan 0.000 0.464 52 V N 3.391 123.270 119.914 -0.058 0.000 2.236 52 V HA -0.351 3.769 4.120 -0.000 0.000 0.255 52 V C 2.332 178.426 176.094 -0.001 0.000 1.068 52 V CA 2.468 64.758 62.300 -0.017 0.000 1.044 52 V CB -0.886 30.928 31.823 -0.014 0.000 0.653 52 V HN 1.119 nan 8.190 nan 0.000 0.448 53 G N -2.093 106.687 108.800 -0.033 0.000 2.549 53 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.222 53 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.222 53 G C 1.200 176.196 174.900 0.160 0.000 1.100 53 G CA 1.405 46.522 45.100 0.029 0.000 0.739 53 G HN 0.744 nan 8.290 nan 0.000 0.577 54 H N -1.209 117.863 119.070 0.003 0.000 2.388 54 H HA 0.216 4.772 4.556 -0.000 0.000 0.304 54 H C 2.746 178.035 175.328 -0.064 0.000 1.049 54 H CA 0.312 56.341 56.048 -0.033 0.000 1.371 54 H CB 0.107 29.864 29.762 -0.008 0.000 1.436 54 H HN 0.256 nan 8.280 nan 0.000 0.544 55 M N 0.947 120.602 119.600 0.091 0.000 2.080 55 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 55 M C 2.111 178.447 176.300 0.061 0.000 1.068 55 M CA 1.435 56.766 55.300 0.051 0.000 1.109 55 M CB -0.089 32.536 32.600 0.041 0.000 1.342 55 M HN 0.120 nan 8.290 nan 0.000 0.405 56 K N 0.163 120.598 120.400 0.058 0.000 2.001 56 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 56 K C 1.913 178.549 176.600 0.061 0.000 1.050 56 K CA 1.594 57.914 56.287 0.054 0.000 0.934 56 K CB -0.829 31.698 32.500 0.045 0.000 0.718 56 K HN 0.375 nan 8.250 nan 0.000 0.443 57 R N 0.845 121.380 120.500 0.058 0.000 2.117 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 57 R C 2.370 178.684 176.300 0.023 0.000 1.143 57 R CA 1.311 57.426 56.100 0.026 0.000 0.968 57 R CB -0.193 30.105 30.300 -0.003 0.000 0.863 57 R HN 0.168 nan 8.270 nan 0.000 0.444 58 I N 0.466 121.060 120.570 0.041 0.000 2.193 58 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 58 I C 2.204 178.492 176.117 0.284 0.000 1.084 58 I CA 0.907 62.304 61.300 0.160 0.000 1.365 58 I CB -0.240 37.849 38.000 0.149 0.000 1.064 58 I HN 0.177 nan 8.210 nan 0.000 0.410 59 L N 0.142 121.467 121.223 0.169 0.000 2.043 59 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 59 L C 2.628 179.574 176.870 0.126 0.000 1.075 59 L CA 1.321 56.241 54.840 0.133 0.000 0.752 59 L CB -0.783 41.324 42.059 0.080 0.000 0.891 59 L HN 0.430 nan 8.230 nan 0.000 0.432 60 C N -0.232 119.139 119.300 0.119 0.000 2.467 60 C HA 0.029 4.489 4.460 -0.000 0.000 0.279 60 C C 2.826 177.912 174.990 0.160 0.000 1.347 60 C CA 0.414 59.493 59.018 0.103 0.000 1.748 60 C CB -1.449 26.335 27.740 0.073 0.000 1.977 60 C HN 0.682 nan 8.230 nan 0.000 0.501 61 G N 0.679 109.636 108.800 0.260 0.000 2.470 61 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 61 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 61 G C 1.362 176.554 174.900 0.486 0.000 1.121 61 G CA 0.637 46.017 45.100 0.467 0.000 0.766 61 G HN 0.410 nan 8.290 nan 0.000 0.553 62 I N 0.369 121.099 120.570 0.268 0.000 2.339 62 I HA 0.030 4.199 4.170 -0.000 0.000 0.245 62 I C 2.503 178.618 176.117 -0.004 0.000 1.096 62 I CA 0.806 62.121 61.300 0.026 0.000 1.408 62 I CB -0.864 37.128 38.000 -0.013 0.000 1.092 62 I HN 0.128 nan 8.210 nan 0.000 0.423 63 K N 0.799 121.216 120.400 0.028 0.000 2.103 63 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 63 K C 1.605 178.214 176.600 0.016 0.000 1.048 63 K CA 1.150 57.441 56.287 0.005 0.000 0.930 63 K CB -0.150 32.361 32.500 0.018 0.000 0.716 63 K HN 0.313 nan 8.250 nan 0.000 0.444 64 E N 0.738 120.974 120.200 0.061 0.000 2.485 64 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 64 E C 1.226 177.866 176.600 0.065 0.000 1.098 64 E CA -0.017 56.427 56.400 0.073 0.000 0.878 64 E CB 0.195 29.964 29.700 0.115 0.000 0.939 64 E HN 0.252 nan 8.360 nan 0.000 0.503 65 L N -1.154 120.072 121.223 0.005 0.000 2.590 65 L HA 0.004 4.344 4.340 -0.000 0.000 0.181 65 L C 2.396 179.218 176.870 -0.079 0.000 1.134 65 L CA 0.523 55.331 54.840 -0.053 0.000 0.850 65 L CB -0.625 41.319 42.059 -0.191 0.000 1.172 65 L HN 0.099 nan 8.230 nan 0.000 0.498 66 S N 0.153 115.792 115.700 -0.102 0.000 2.363 66 S HA -0.141 4.329 4.470 -0.000 0.000 0.218 66 S C 1.337 175.907 174.600 -0.050 0.000 1.035 66 S CA 0.552 58.702 58.200 -0.085 0.000 1.043 66 S CB -0.513 62.626 63.200 -0.102 0.000 0.986 66 S HN 0.218 nan 8.310 nan 0.000 0.423 67 R N 0.000 120.475 120.500 -0.042 0.000 0.000 67 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 67 R CA 0.000 56.086 56.100 -0.024 0.000 0.000 67 R CB 0.000 30.290 30.300 -0.016 0.000 0.000 67 R HN 0.000 nan 8.270 nan 0.000 0.000