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 2f3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQLWSKFDV GDWLESIHLG EHRDRFEDHE IEGAHLPALT KEDFVELGVT DATA SEQUENCE RVGHRENIER ALRQL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.881 176.300 -0.699 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.194 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 2 L N 3.477 124.019 121.223 -1.135 0.000 2.040 2 L HA -0.300 4.040 4.340 -0.000 0.000 0.228 2 L C 2.788 179.054 176.870 -1.007 0.000 1.092 2 L CA 3.265 57.080 54.840 -1.708 0.000 0.805 2 L CB -0.747 40.643 42.059 -1.115 0.000 0.905 2 L HN 0.976 nan 8.230 nan 0.000 0.443 3 Q N -0.598 118.872 119.800 -0.551 0.000 2.297 3 Q HA -0.198 4.141 4.340 -0.000 0.000 0.208 3 Q C 1.899 177.759 176.000 -0.233 0.000 0.981 3 Q CA 1.977 57.586 55.803 -0.322 0.000 0.876 3 Q CB -0.669 27.941 28.738 -0.212 0.000 0.921 3 Q HN 0.681 nan 8.270 nan 0.000 0.446 4 L N -0.889 120.193 121.223 -0.235 0.000 2.592 4 L HA 0.206 4.546 4.340 -0.000 0.000 0.227 4 L C 0.243 177.178 176.870 0.109 0.000 1.127 4 L CA -0.583 54.226 54.840 -0.052 0.000 0.884 4 L CB -0.213 41.845 42.059 -0.002 0.000 1.065 4 L HN 0.071 nan 8.230 nan 0.000 0.457 5 W N 2.030 123.287 121.300 -0.072 0.000 2.216 5 W HA 0.193 4.853 4.660 -0.001 0.000 0.326 5 W C 1.183 177.675 176.519 -0.046 0.000 1.319 5 W CA -1.189 56.125 57.345 -0.051 0.000 1.213 5 W CB 0.259 29.673 29.460 -0.077 0.000 1.171 5 W HN 0.016 nan 8.180 nan 0.000 0.557 6 S N 2.296 118.133 115.700 0.228 0.000 2.661 6 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 6 S C 1.258 175.907 174.600 0.082 0.000 1.225 6 S CA -0.386 57.892 58.200 0.130 0.000 0.986 6 S CB 1.142 64.452 63.200 0.185 0.000 1.008 6 S HN 0.529 nan 8.310 nan 0.000 0.565 7 K N -0.395 119.971 120.400 -0.057 0.000 2.209 7 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 7 K C 1.342 177.833 176.600 -0.182 0.000 1.048 7 K CA 1.349 57.548 56.287 -0.147 0.000 0.940 7 K CB -0.619 31.690 32.500 -0.318 0.000 0.729 7 K HN 0.543 nan 8.250 nan 0.000 0.451 8 F N 2.628 122.616 119.950 0.064 0.000 2.293 8 F HA -0.032 4.496 4.527 0.002 0.000 0.297 8 F C 1.907 177.695 175.800 -0.020 0.000 1.089 8 F CA 0.935 58.952 58.000 0.029 0.000 1.377 8 F CB -0.277 38.732 39.000 0.014 0.000 1.051 8 F HN 0.010 nan 8.300 nan 0.000 0.511 9 D N 0.140 120.607 120.400 0.112 0.000 2.144 9 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 9 D C 2.572 178.744 176.300 -0.213 0.000 0.978 9 D CA 1.104 55.030 54.000 -0.124 0.000 0.833 9 D CB -0.562 40.120 40.800 -0.197 0.000 0.961 9 D HN 0.096 nan 8.370 nan 0.000 0.470 10 V N 1.291 121.214 119.914 0.014 0.000 2.332 10 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 10 V C 2.580 178.749 176.094 0.125 0.000 1.055 10 V CA 2.128 64.524 62.300 0.160 0.000 1.038 10 V CB -0.994 31.003 31.823 0.290 0.000 0.651 10 V HN 0.247 nan 8.190 nan 0.000 0.450 11 G N -0.512 108.330 108.800 0.071 0.000 2.418 11 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 11 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 11 G C 1.247 176.132 174.900 -0.025 0.000 1.158 11 G CA 1.024 46.142 45.100 0.030 0.000 0.771 11 G HN 0.508 nan 8.290 nan 0.000 0.545 12 D N -0.392 119.986 120.400 -0.037 0.000 2.144 12 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 12 D C 1.863 178.089 176.300 -0.124 0.000 0.978 12 D CA 0.669 54.615 54.000 -0.090 0.000 0.833 12 D CB -0.344 40.390 40.800 -0.110 0.000 0.961 12 D HN 0.539 nan 8.370 nan 0.000 0.470 13 W N 1.716 122.793 121.300 -0.371 0.000 2.355 13 W HA -0.098 4.561 4.660 -0.003 0.000 0.309 13 W C 1.969 178.348 176.519 -0.232 0.000 1.206 13 W CA 1.020 58.140 57.345 -0.373 0.000 1.284 13 W CB -0.542 28.577 29.460 -0.568 0.000 1.145 13 W HN -0.107 nan 8.180 nan 0.000 0.502 14 L N 0.639 121.698 121.223 -0.273 0.000 2.013 14 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 14 L C 2.564 179.165 176.870 -0.449 0.000 1.073 14 L CA 2.034 56.569 54.840 -0.509 0.000 0.753 14 L CB -0.953 40.894 42.059 -0.354 0.000 0.890 14 L HN 0.072 nan 8.230 nan 0.000 0.432 15 E N -0.225 119.792 120.200 -0.305 0.000 2.110 15 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 15 E C 2.274 178.638 176.600 -0.392 0.000 0.988 15 E CA 1.608 57.838 56.400 -0.284 0.000 0.804 15 E CB -0.134 29.453 29.700 -0.188 0.000 0.745 15 E HN 0.570 nan 8.360 nan 0.000 0.458 16 S N 1.429 116.894 115.700 -0.391 0.000 2.442 16 S HA -0.118 4.352 4.470 -0.000 0.000 0.236 16 S C 1.849 176.114 174.600 -0.559 0.000 1.007 16 S CA 0.870 58.827 58.200 -0.405 0.000 0.965 16 S CB -0.612 62.432 63.200 -0.259 0.000 0.773 16 S HN 0.425 nan 8.310 nan 0.000 0.504 17 I N -2.485 117.708 120.570 -0.628 0.000 3.856 17 I HA 0.506 4.676 4.170 -0.000 0.000 0.333 17 I C -0.163 175.708 176.117 -0.409 0.000 1.525 17 I CA -0.789 60.197 61.300 -0.523 0.000 1.173 17 I CB -1.163 36.491 38.000 -0.577 0.000 1.175 17 I HN 0.110 nan 8.210 nan 0.000 0.424 18 H N 0.190 119.103 119.070 -0.262 0.000 2.899 18 H HA -0.124 4.432 4.556 -0.001 0.000 0.282 18 H C 0.204 175.369 175.328 -0.273 0.000 1.198 18 H CA 0.821 56.735 56.048 -0.224 0.000 1.140 18 H CB -1.884 27.772 29.762 -0.176 0.000 1.317 18 H HN 0.509 nan 8.280 nan 0.000 0.375 19 L N -0.583 120.467 121.223 -0.289 0.000 3.218 19 L HA 0.279 4.619 4.340 -0.000 0.000 0.279 19 L C 2.095 178.824 176.870 -0.235 0.000 1.287 19 L CA 0.457 55.130 54.840 -0.279 0.000 1.024 19 L CB 0.637 42.529 42.059 -0.277 0.000 1.409 19 L HN 0.467 nan 8.230 nan 0.000 0.580 20 G N 0.590 109.259 108.800 -0.219 0.000 2.470 20 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 20 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 20 G C 1.321 176.140 174.900 -0.135 0.000 1.121 20 G CA 0.838 45.839 45.100 -0.165 0.000 0.766 20 G HN 0.708 nan 8.290 nan 0.000 0.553 21 E N -0.134 119.943 120.200 -0.205 0.000 2.267 21 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 21 E C 1.492 177.974 176.600 -0.198 0.000 0.998 21 E CA 1.035 57.303 56.400 -0.220 0.000 0.830 21 E CB -0.403 29.113 29.700 -0.307 0.000 0.751 21 E HN 0.508 nan 8.360 nan 0.000 0.491 22 H N 0.794 119.866 119.070 0.004 0.000 2.539 22 H HA 0.138 4.695 4.556 0.002 0.000 0.269 22 H C 1.973 177.366 175.328 0.108 0.000 0.980 22 H CA 0.966 57.071 56.048 0.095 0.000 1.152 22 H CB 0.134 29.953 29.762 0.094 0.000 1.407 22 H HN 0.383 nan 8.280 nan 0.000 0.564 23 R N 0.808 121.363 120.500 0.091 0.000 2.120 23 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 23 R C 0.924 177.335 176.300 0.185 0.000 1.123 23 R CA 1.498 57.654 56.100 0.093 0.000 0.975 23 R CB -0.088 30.224 30.300 0.019 0.000 0.866 23 R HN 0.017 nan 8.270 nan 0.000 0.446 24 D N 0.847 121.346 120.400 0.164 0.000 2.144 24 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 24 D C 1.969 178.395 176.300 0.209 0.000 0.984 24 D CA 1.138 55.234 54.000 0.160 0.000 0.834 24 D CB -0.150 40.723 40.800 0.122 0.000 0.955 24 D HN 0.317 nan 8.370 nan 0.000 0.465 25 R N -0.700 119.966 120.500 0.277 0.000 2.093 25 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 25 R C 2.182 178.694 176.300 0.353 0.000 1.101 25 R CA 0.526 56.809 56.100 0.305 0.000 0.979 25 R CB -0.151 30.321 30.300 0.288 0.000 0.877 25 R HN 0.021 nan 8.270 nan 0.000 0.441 26 F N 1.100 121.146 119.950 0.160 0.000 2.134 26 F HA -0.128 4.400 4.527 0.002 0.000 0.299 26 F C 2.371 178.242 175.800 0.119 0.000 1.097 26 F CA 1.617 59.705 58.000 0.145 0.000 1.264 26 F CB -0.345 38.750 39.000 0.159 0.000 1.001 26 F HN 0.159 nan 8.300 nan 0.000 0.479 27 E N 0.156 120.516 120.200 0.268 0.000 2.072 27 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 27 E C 1.687 178.318 176.600 0.053 0.000 0.985 27 E CA 1.501 57.948 56.400 0.078 0.000 0.801 27 E CB -0.063 29.657 29.700 0.034 0.000 0.750 27 E HN 0.250 nan 8.360 nan 0.000 0.452 28 D N -0.256 120.207 120.400 0.105 0.000 2.182 28 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 28 D C 1.241 177.510 176.300 -0.051 0.000 0.986 28 D CA 1.148 55.169 54.000 0.036 0.000 0.847 28 D CB -0.284 40.551 40.800 0.059 0.000 0.942 28 D HN 0.353 nan 8.370 nan 0.000 0.467 29 H N 0.159 119.227 119.070 -0.003 0.000 2.533 29 H HA 0.159 4.715 4.556 0.001 0.000 0.271 29 H C -0.121 175.196 175.328 -0.019 0.000 1.000 29 H CA 0.084 56.110 56.048 -0.037 0.000 1.149 29 H CB 0.045 29.748 29.762 -0.099 0.000 1.375 29 H HN 0.056 nan 8.280 nan 0.000 0.582 30 E N 0.431 120.674 120.200 0.072 0.000 2.297 30 E HA -0.178 4.172 4.350 -0.000 0.000 0.228 30 E C -0.688 176.001 176.600 0.148 0.000 1.213 30 E CA -0.139 56.293 56.400 0.054 0.000 0.712 30 E CB -0.932 28.785 29.700 0.028 0.000 1.202 30 E HN 0.383 nan 8.360 nan 0.000 0.376 31 I N 2.127 122.808 120.570 0.184 0.000 2.452 31 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 31 I C 1.259 177.493 176.117 0.195 0.000 1.079 31 I CA 0.660 62.139 61.300 0.299 0.000 1.387 31 I CB 0.113 38.276 38.000 0.271 0.000 1.404 31 I HN 0.179 nan 8.210 nan 0.000 0.522 32 E N 4.378 124.569 120.200 -0.015 0.000 2.264 32 E HA 0.539 4.888 4.350 -0.000 0.000 0.260 32 E C 0.933 177.471 176.600 -0.104 0.000 0.961 32 E CA -0.802 55.504 56.400 -0.156 0.000 0.834 32 E CB 0.910 30.403 29.700 -0.345 0.000 1.230 32 E HN 0.525 nan 8.360 nan 0.000 0.412 33 G N 0.824 109.626 108.800 0.002 0.000 2.476 33 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.218 33 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.218 33 G C 1.476 176.265 174.900 -0.185 0.000 1.164 33 G CA 1.163 46.237 45.100 -0.043 0.000 0.768 33 G HN 0.620 nan 8.290 nan 0.000 0.560 34 A N 0.233 122.920 122.820 -0.221 0.000 2.024 34 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 34 A C 2.007 179.568 177.584 -0.039 0.000 1.164 34 A CA 1.782 53.719 52.037 -0.166 0.000 0.643 34 A CB -0.679 18.231 19.000 -0.150 0.000 0.806 34 A HN 0.666 nan 8.150 nan 0.000 0.451 35 H N -0.784 118.263 119.070 -0.039 0.000 2.470 35 H HA 0.105 4.663 4.556 0.002 0.000 0.289 35 H C 1.852 177.160 175.328 -0.033 0.000 1.033 35 H CA 0.552 56.577 56.048 -0.039 0.000 1.331 35 H CB -0.072 29.672 29.762 -0.031 0.000 1.414 35 H HN 0.376 nan 8.280 nan 0.000 0.545 36 L N 0.785 122.081 121.223 0.121 0.000 1.997 36 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 36 L C -0.417 176.518 176.870 0.110 0.000 1.074 36 L CA 1.450 56.370 54.840 0.133 0.000 0.763 36 L CB -1.386 40.718 42.059 0.075 0.000 0.890 36 L HN 0.272 nan 8.230 nan 0.000 0.434 37 P HA -0.138 nan 4.420 nan 0.000 0.220 37 P C 1.079 178.404 177.300 0.041 0.000 1.148 37 P CA 1.557 64.682 63.100 0.041 0.000 0.803 37 P CB 0.028 31.720 31.700 -0.012 0.000 0.782 38 A N -1.370 121.458 122.820 0.012 0.000 2.178 38 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 38 A C 0.919 178.461 177.584 -0.070 0.000 1.157 38 A CA -0.029 51.997 52.037 -0.019 0.000 0.780 38 A CB -0.896 18.086 19.000 -0.029 0.000 0.828 38 A HN 0.091 nan 8.150 nan 0.000 0.476 39 L N 1.920 123.068 121.223 -0.125 0.000 2.490 39 L HA 0.127 4.466 4.340 -0.000 0.000 0.274 39 L C 1.123 177.841 176.870 -0.254 0.000 1.201 39 L CA -0.003 54.624 54.840 -0.356 0.000 0.869 39 L CB 0.490 42.070 42.059 -0.799 0.000 1.123 39 L HN 0.451 nan 8.230 nan 0.000 0.484 40 T N -1.003 113.407 114.554 -0.240 0.000 2.923 40 T HA 0.201 4.550 4.350 -0.000 0.000 0.281 40 T C 0.917 175.643 174.700 0.045 0.000 0.995 40 T CA -0.869 61.202 62.100 -0.048 0.000 0.985 40 T CB 1.663 70.503 68.868 -0.047 0.000 1.114 40 T HN 0.654 nan 8.240 nan 0.000 0.548 41 K N 0.296 120.786 120.400 0.150 0.000 2.044 41 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 41 K C 1.818 178.485 176.600 0.112 0.000 1.049 41 K CA 2.028 58.436 56.287 0.202 0.000 0.927 41 K CB -0.304 32.266 32.500 0.115 0.000 0.713 41 K HN 0.648 nan 8.250 nan 0.000 0.443 42 E N 1.094 121.308 120.200 0.023 0.000 2.110 42 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 42 E C 1.780 178.333 176.600 -0.078 0.000 0.988 42 E CA 1.544 57.933 56.400 -0.019 0.000 0.804 42 E CB -0.148 29.533 29.700 -0.033 0.000 0.745 42 E HN 0.394 nan 8.360 nan 0.000 0.458 43 D N -0.337 119.963 120.400 -0.166 0.000 2.117 43 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 43 D C 1.679 177.780 176.300 -0.331 0.000 0.987 43 D CA 0.855 54.671 54.000 -0.308 0.000 0.829 43 D CB -0.266 40.255 40.800 -0.465 0.000 0.961 43 D HN 0.158 nan 8.370 nan 0.000 0.460 44 F N 0.947 120.825 119.950 -0.121 0.000 2.134 44 F HA -0.144 4.380 4.527 -0.005 0.000 0.299 44 F C 2.549 178.282 175.800 -0.112 0.000 1.097 44 F CA 0.405 58.338 58.000 -0.112 0.000 1.264 44 F CB -0.878 38.111 39.000 -0.017 0.000 1.001 44 F HN -0.169 nan 8.300 nan 0.000 0.479 45 V N -0.084 119.888 119.914 0.096 0.000 2.343 45 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 45 V C 2.347 178.429 176.094 -0.021 0.000 1.051 45 V CA 2.153 64.477 62.300 0.040 0.000 1.036 45 V CB -0.612 31.228 31.823 0.028 0.000 0.654 45 V HN 0.348 nan 8.190 nan 0.000 0.451 46 E N 0.099 120.248 120.200 -0.086 0.000 2.153 46 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 46 E C 1.872 178.322 176.600 -0.250 0.000 0.988 46 E CA 1.142 57.455 56.400 -0.146 0.000 0.811 46 E CB -0.146 29.443 29.700 -0.186 0.000 0.746 46 E HN 0.614 nan 8.360 nan 0.000 0.466 47 L N -0.560 120.490 121.223 -0.290 0.000 2.599 47 L HA 0.212 4.552 4.340 -0.000 0.000 0.230 47 L C 1.406 178.259 176.870 -0.028 0.000 1.141 47 L CA 0.398 55.034 54.840 -0.339 0.000 0.877 47 L CB 0.079 41.773 42.059 -0.610 0.000 1.009 47 L HN 0.454 nan 8.230 nan 0.000 0.447 48 G N -0.095 108.716 108.800 0.018 0.000 2.157 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 48 G C 0.258 175.236 174.900 0.131 0.000 0.979 48 G CA 0.027 45.200 45.100 0.121 0.000 0.650 48 G HN 0.115 nan 8.290 nan 0.000 0.529 49 V N 2.669 122.594 119.914 0.018 0.000 2.223 49 V HA 0.344 4.464 4.120 -0.000 0.000 0.249 49 V C 1.747 177.862 176.094 0.034 0.000 1.233 49 V CA 0.965 63.214 62.300 -0.085 0.000 1.131 49 V CB -0.013 31.740 31.823 -0.117 0.000 1.298 49 V HN 0.634 nan 8.190 nan 0.000 0.498 50 T N 0.811 115.400 114.554 0.059 0.000 3.081 50 T HA 0.132 4.482 4.350 -0.000 0.000 0.255 50 T C 0.850 175.537 174.700 -0.023 0.000 1.113 50 T CA 0.048 62.163 62.100 0.025 0.000 1.082 50 T CB 0.096 68.984 68.868 0.033 0.000 0.939 50 T HN 0.493 nan 8.240 nan 0.000 0.506 51 R N 0.959 121.408 120.500 -0.084 0.000 2.265 51 R HA 0.455 4.794 4.340 -0.000 0.000 0.314 51 R C 1.036 177.286 176.300 -0.083 0.000 1.053 51 R CA -0.413 55.592 56.100 -0.158 0.000 0.931 51 R CB 1.357 31.392 30.300 -0.442 0.000 1.024 51 R HN -0.033 nan 8.270 nan 0.000 0.457 52 V N 3.036 122.920 119.914 -0.050 0.000 2.324 52 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 52 V C 2.267 178.357 176.094 -0.006 0.000 1.060 52 V CA 2.475 64.762 62.300 -0.022 0.000 1.042 52 V CB -0.644 31.171 31.823 -0.013 0.000 0.650 52 V HN 1.119 nan 8.190 nan 0.000 0.450 53 G N -1.680 107.120 108.800 -0.000 0.000 2.432 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 53 G C 1.340 176.319 174.900 0.131 0.000 1.135 53 G CA 0.928 46.058 45.100 0.051 0.000 0.767 53 G HN 0.639 nan 8.290 nan 0.000 0.550 54 H N -0.010 119.043 119.070 -0.028 0.000 2.326 54 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 54 H C 2.978 178.226 175.328 -0.133 0.000 1.081 54 H CA 0.669 56.693 56.048 -0.041 0.000 1.334 54 H CB 0.164 29.945 29.762 0.031 0.000 1.385 54 H HN 0.224 nan 8.280 nan 0.000 0.504 55 R N 0.676 121.154 120.500 -0.037 0.000 2.096 55 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 55 R C 2.105 178.310 176.300 -0.159 0.000 1.127 55 R CA 0.989 56.944 56.100 -0.241 0.000 0.968 55 R CB 0.010 30.187 30.300 -0.206 0.000 0.861 55 R HN 0.410 nan 8.270 nan 0.000 0.440 56 E N 0.479 120.645 120.200 -0.057 0.000 2.106 56 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 56 E C 1.573 178.162 176.600 -0.018 0.000 0.984 56 E CA 0.877 57.262 56.400 -0.024 0.000 0.806 56 E CB -0.235 29.465 29.700 -0.000 0.000 0.750 56 E HN 0.292 nan 8.360 nan 0.000 0.458 57 N N 0.724 119.409 118.700 -0.025 0.000 2.270 57 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 57 N C 2.016 177.500 175.510 -0.043 0.000 1.016 57 N CA 0.446 53.476 53.050 -0.032 0.000 0.870 57 N CB -0.123 38.334 38.487 -0.050 0.000 0.979 57 N HN 0.208 nan 8.380 nan 0.000 0.431 58 I N 0.841 121.363 120.570 -0.080 0.000 2.179 58 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 58 I C 2.388 178.586 176.117 0.136 0.000 1.088 58 I CA 1.101 62.397 61.300 -0.008 0.000 1.357 58 I CB -0.118 37.788 38.000 -0.156 0.000 1.051 58 I HN 0.061 nan 8.210 nan 0.000 0.409 59 E N 1.486 121.714 120.200 0.047 0.000 2.058 59 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 59 E C 2.203 178.868 176.600 0.109 0.000 0.997 59 E CA 1.646 58.103 56.400 0.095 0.000 0.801 59 E CB -0.250 29.482 29.700 0.053 0.000 0.746 59 E HN 0.270 nan 8.360 nan 0.000 0.450 60 R N -0.173 120.373 120.500 0.077 0.000 2.105 60 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 60 R C 2.138 178.513 176.300 0.124 0.000 1.135 60 R CA 1.610 57.758 56.100 0.079 0.000 0.967 60 R CB -0.471 29.859 30.300 0.049 0.000 0.861 60 R HN 0.224 nan 8.270 nan 0.000 0.442 61 A N 0.806 123.730 122.820 0.174 0.000 1.968 61 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 61 A C 2.140 179.959 177.584 0.392 0.000 1.169 61 A CA 0.910 53.122 52.037 0.292 0.000 0.638 61 A CB -0.320 18.863 19.000 0.304 0.000 0.812 61 A HN 0.360 nan 8.150 nan 0.000 0.446 62 L N -1.244 120.183 121.223 0.339 0.000 2.072 62 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 62 L C 2.848 179.781 176.870 0.105 0.000 1.079 62 L CA 1.090 56.047 54.840 0.195 0.000 0.752 62 L CB -0.441 41.716 42.059 0.163 0.000 0.906 62 L HN 0.332 nan 8.230 nan 0.000 0.436 63 R N -0.108 120.455 120.500 0.104 0.000 2.081 63 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 63 R C 2.217 178.557 176.300 0.067 0.000 1.131 63 R CA 1.292 57.432 56.100 0.067 0.000 0.960 63 R CB -0.270 30.067 30.300 0.062 0.000 0.856 63 R HN 0.479 nan 8.270 nan 0.000 0.436 64 Q N 0.232 120.088 119.800 0.095 0.000 2.364 64 Q HA -0.045 4.294 4.340 -0.000 0.000 0.209 64 Q C 0.696 176.751 176.000 0.092 0.000 0.977 64 Q CA 0.584 56.442 55.803 0.093 0.000 0.885 64 Q CB 0.035 28.842 28.738 0.115 0.000 0.941 64 Q HN 0.291 nan 8.270 nan 0.000 0.464 65 L N 0.000 121.276 121.223 0.089 0.000 0.000 65 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 65 L CA 0.000 54.867 54.840 0.046 0.000 0.000 65 L CB 0.000 42.055 42.059 -0.007 0.000 0.000 65 L HN 0.000 nan 8.230 nan 0.000 0.000