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 2pl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT F 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.601 177.584 0.029 0.000 0.000 1 A CA 0.000 52.041 52.037 0.007 0.000 0.000 1 A CB 0.000 19.002 19.000 0.003 0.000 0.000 2 V N -1.957 117.972 119.914 0.024 0.000 2.667 2 V HA 0.131 4.250 4.120 -0.001 0.000 0.252 2 V C 0.829 177.001 176.094 0.130 0.000 1.065 2 V CA 1.251 63.611 62.300 0.100 0.000 1.083 2 V CB -1.027 30.871 31.823 0.124 0.000 0.692 2 V HN 0.944 nan 8.190 nan 0.000 0.468 3 c N 2.293 120.938 118.600 0.075 0.000 2.456 3 c HA 0.666 5.235 4.570 -0.001 0.000 0.325 3 c C -2.271 171.866 174.090 0.080 0.000 1.217 3 c CA -1.234 55.156 56.329 0.102 0.000 1.687 3 c CB 1.515 44.084 42.510 0.098 0.000 2.270 3 c HN 0.455 nan 8.230 nan 0.000 0.499 4 P HA 0.197 nan 4.420 nan 0.000 0.275 4 P C -0.221 177.128 177.300 0.082 0.000 1.228 4 P CA 0.282 63.434 63.100 0.087 0.000 0.786 4 P CB 0.581 32.344 31.700 0.105 0.000 0.927 5 T N -0.510 114.076 114.554 0.054 0.000 2.913 5 T HA 0.530 4.879 4.350 -0.001 0.000 0.297 5 T C 0.794 175.516 174.700 0.038 0.000 1.029 5 T CA 0.477 62.599 62.100 0.037 0.000 1.104 5 T CB 0.631 69.511 68.868 0.021 0.000 0.964 5 T HN 0.857 nan 8.240 nan 0.000 0.532 6 G N 1.629 110.439 108.800 0.015 0.000 2.390 6 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.202 6 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.202 6 G C 0.262 175.132 174.900 -0.051 0.000 1.210 6 G CA -0.035 45.062 45.100 -0.006 0.000 1.271 6 G HN 1.093 nan 8.290 nan 0.000 0.543 7 L N 0.173 121.333 121.223 -0.106 0.000 2.027 7 L HA 0.412 4.751 4.340 -0.001 0.000 0.206 7 L C 1.640 178.259 176.870 -0.417 0.000 1.074 7 L CA 2.241 56.889 54.840 -0.320 0.000 0.745 7 L CB -0.518 41.236 42.059 -0.508 0.000 0.898 7 L HN 0.393 nan 8.230 nan 0.000 0.433 8 F N -0.370 119.589 119.950 0.015 0.000 2.899 8 F HA 0.255 4.782 4.527 0.000 0.000 0.308 8 F C 1.582 177.397 175.800 0.026 0.000 1.221 8 F CA 0.186 58.200 58.000 0.022 0.000 1.265 8 F CB -0.578 38.437 39.000 0.026 0.000 1.253 8 F HN 0.133 nan 8.300 nan 0.000 0.534 9 S N -1.691 114.075 115.700 0.111 0.000 2.556 9 S HA 0.157 4.627 4.470 -0.001 0.000 0.216 9 S C 0.277 174.909 174.600 0.053 0.000 0.970 9 S CA -0.377 57.869 58.200 0.075 0.000 0.912 9 S CB -0.312 62.906 63.200 0.031 0.000 0.790 9 S HN 0.228 nan 8.310 nan 0.000 0.504 10 N N 4.088 122.832 118.700 0.072 0.000 2.444 10 N HA 0.352 5.092 4.740 -0.001 0.000 0.262 10 N C -3.136 172.420 175.510 0.077 0.000 0.974 10 N CA -1.330 51.748 53.050 0.048 0.000 0.933 10 N CB 1.764 40.276 38.487 0.042 0.000 1.137 10 N HN 0.286 nan 8.380 nan 0.000 0.498 11 P HA 0.290 nan 4.420 nan 0.000 0.282 11 P C -0.671 176.698 177.300 0.115 0.000 1.274 11 P CA -0.115 62.985 63.100 -0.000 0.000 0.770 11 P CB 1.036 32.432 31.700 -0.506 0.000 0.867 12 L N 3.496 124.912 121.223 0.321 0.000 2.371 12 L HA 0.490 4.829 4.340 -0.001 0.000 0.262 12 L C -0.240 176.813 176.870 0.305 0.000 1.006 12 L CA -0.918 54.071 54.840 0.248 0.000 0.818 12 L CB 2.417 44.564 42.059 0.147 0.000 1.354 12 L HN 0.312 nan 8.230 nan 0.000 0.415 13 c N 1.467 120.200 118.600 0.222 0.000 2.265 13 c HA 0.614 5.184 4.570 -0.001 0.000 0.332 13 c C 0.023 174.147 174.090 0.055 0.000 1.248 13 c CA -0.743 55.668 56.329 0.136 0.000 1.727 13 c CB -0.541 42.041 42.510 0.119 0.000 2.348 13 c HN 0.724 nan 8.230 nan 0.000 0.519 14 c N 1.888 120.492 118.600 0.007 0.000 2.707 14 c HA 0.674 5.244 4.570 -0.001 0.000 0.313 14 c C 1.592 175.657 174.090 -0.041 0.000 1.209 14 c CA -0.548 55.775 56.329 -0.011 0.000 1.635 14 c CB 1.081 43.584 42.510 -0.012 0.000 2.206 14 c HN 1.018 nan 8.230 nan 0.000 0.485 15 A N 1.125 123.926 122.820 -0.032 0.000 1.877 15 A HA 0.186 4.505 4.320 -0.001 0.000 0.216 15 A C 1.049 178.594 177.584 -0.064 0.000 1.186 15 A CA 2.402 54.416 52.037 -0.037 0.000 0.620 15 A CB -0.304 18.682 19.000 -0.023 0.000 0.822 15 A HN 0.933 nan 8.150 nan 0.000 0.443 16 T N -2.516 111.997 114.554 -0.070 0.000 2.786 16 T HA 0.416 4.766 4.350 -0.001 0.000 0.316 16 T C -2.074 172.574 174.700 -0.087 0.000 1.503 16 T CA -0.633 61.409 62.100 -0.096 0.000 1.019 16 T CB 1.283 70.107 68.868 -0.072 0.000 1.415 16 T HN 0.157 nan 8.240 nan 0.000 0.496 17 N N 2.307 120.941 118.700 -0.109 0.000 2.707 17 N HA 0.406 5.145 4.740 -0.001 0.000 0.235 17 N C -0.602 174.868 175.510 -0.066 0.000 1.028 17 N CA -0.321 52.678 53.050 -0.085 0.000 0.906 17 N CB 0.573 38.992 38.487 -0.113 0.000 1.131 17 N HN 0.444 nan 8.380 nan 0.000 0.509 18 V N 4.963 124.852 119.914 -0.043 0.000 2.557 18 V HA -0.045 4.075 4.120 -0.001 0.000 0.301 18 V C 1.456 177.533 176.094 -0.028 0.000 1.026 18 V CA 0.210 62.491 62.300 -0.032 0.000 1.137 18 V CB -0.317 31.495 31.823 -0.019 0.000 0.917 18 V HN 0.754 nan 8.190 nan 0.000 0.484 19 L N 3.372 124.578 121.223 -0.029 0.000 4.367 19 L HA -0.270 4.069 4.340 -0.001 0.000 0.424 19 L C 0.721 177.571 176.870 -0.032 0.000 1.152 19 L CA 0.729 55.554 54.840 -0.024 0.000 0.974 19 L CB -1.830 40.221 42.059 -0.013 0.000 2.012 19 L HN 0.920 nan 8.230 nan 0.000 0.922 20 D N -1.534 118.837 120.400 -0.048 0.000 2.945 20 D HA -0.217 4.422 4.640 -0.001 0.000 0.225 20 D C 0.797 177.062 176.300 -0.059 0.000 1.158 20 D CA 1.361 55.322 54.000 -0.066 0.000 0.805 20 D CB -0.904 39.855 40.800 -0.068 0.000 1.098 20 D HN 0.565 nan 8.370 nan 0.000 0.426 21 L N -1.261 119.944 121.223 -0.030 0.000 3.617 21 L HA 0.293 4.632 4.340 -0.001 0.000 0.336 21 L C 0.152 177.041 176.870 0.033 0.000 1.141 21 L CA 0.022 54.865 54.840 0.004 0.000 1.225 21 L CB 0.897 42.970 42.059 0.022 0.000 1.725 21 L HN -0.049 nan 8.230 nan 0.000 0.621 22 I N 0.934 121.511 120.570 0.012 0.000 2.437 22 I HA 0.302 4.472 4.170 -0.001 0.000 0.279 22 I C 0.585 176.705 176.117 0.006 0.000 1.028 22 I CA -0.451 60.861 61.300 0.019 0.000 1.142 22 I CB 1.495 39.503 38.000 0.013 0.000 1.266 22 I HN -0.045 nan 8.210 nan 0.000 0.461 23 G N 5.591 114.401 108.800 0.017 0.000 2.365 23 G HA2 0.402 4.362 3.960 -0.001 0.000 0.249 23 G HA3 0.402 4.362 3.960 -0.001 0.000 0.249 23 G C -0.289 174.614 174.900 0.005 0.000 1.288 23 G CA -0.048 45.056 45.100 0.005 0.000 0.887 23 G HN 0.330 nan 8.290 nan 0.000 0.524 24 V N 3.098 123.007 119.914 -0.007 0.000 2.667 24 V HA 0.313 4.432 4.120 -0.001 0.000 0.308 24 V C 0.148 176.241 176.094 -0.003 0.000 1.048 24 V CA -0.583 61.714 62.300 -0.004 0.000 0.928 24 V CB 1.801 33.618 31.823 -0.011 0.000 1.004 24 V HN 0.899 nan 8.190 nan 0.000 0.444 25 D N 1.300 121.702 120.400 0.002 0.000 2.697 25 D HA -0.180 4.460 4.640 -0.001 0.000 0.235 25 D C 0.093 176.399 176.300 0.010 0.000 1.167 25 D CA 0.505 54.508 54.000 0.004 0.000 0.656 25 D CB -0.699 40.100 40.800 -0.001 0.000 1.025 25 D HN 0.577 nan 8.370 nan 0.000 0.419 26 c N 0.819 119.430 118.600 0.018 0.000 2.601 26 c HA 0.389 4.958 4.570 -0.001 0.000 0.409 26 c C 1.058 175.171 174.090 0.039 0.000 1.293 26 c CA -0.246 56.102 56.329 0.032 0.000 2.101 26 c CB 0.548 43.083 42.510 0.042 0.000 2.639 26 c HN 0.148 nan 8.230 nan 0.000 0.592 27 K N 1.021 121.453 120.400 0.053 0.000 2.464 27 K HA 0.384 4.704 4.320 -0.001 0.000 0.253 27 K C -0.449 176.203 176.600 0.086 0.000 0.933 27 K CA -0.344 55.977 56.287 0.057 0.000 0.801 27 K CB 1.878 34.404 32.500 0.044 0.000 1.271 27 K HN 0.650 nan 8.250 nan 0.000 0.430 28 T N 2.658 117.258 114.554 0.076 0.000 2.901 28 T HA 0.204 4.553 4.350 -0.001 0.000 0.301 28 T C -2.338 172.436 174.700 0.124 0.000 1.012 28 T CA -1.270 60.880 62.100 0.083 0.000 1.135 28 T CB 0.353 69.251 68.868 0.049 0.000 0.936 28 T HN 0.166 nan 8.240 nan 0.000 0.539 29 P HA 0.114 nan 4.420 nan 0.000 0.266 29 P C 0.585 177.985 177.300 0.166 0.000 1.195 29 P CA -0.057 63.190 63.100 0.245 0.000 0.768 29 P CB 0.437 32.187 31.700 0.084 0.000 0.838 30 T N -0.485 114.259 114.554 0.317 0.000 3.086 30 T HA 0.329 4.679 4.350 -0.001 0.000 0.250 30 T C 0.731 175.397 174.700 -0.057 0.000 1.074 30 T CA -0.077 62.096 62.100 0.122 0.000 0.988 30 T CB -0.741 68.246 68.868 0.199 0.000 0.988 30 T HN 0.430 nan 8.240 nan 0.000 0.530 31 I N -2.501 117.887 120.570 -0.303 0.000 3.174 31 I HA 0.886 5.055 4.170 -0.001 0.000 0.313 31 I C -0.678 175.285 176.117 -0.256 0.000 1.155 31 I CA -2.154 58.976 61.300 -0.284 0.000 0.977 31 I CB 1.649 39.436 38.000 -0.355 0.000 1.248 31 I HN -0.076 nan 8.210 nan 0.000 0.453 32 A N 2.513 125.233 122.820 -0.168 0.000 2.440 32 A HA 0.539 4.858 4.320 -0.001 0.000 0.251 32 A C 0.055 177.546 177.584 -0.154 0.000 1.089 32 A CA -0.194 51.759 52.037 -0.140 0.000 0.779 32 A CB 0.256 19.201 19.000 -0.092 0.000 1.022 32 A HN 1.210 nan 8.150 nan 0.000 0.492 33 V N 0.870 120.678 119.914 -0.177 0.000 2.266 33 V HA 0.400 4.519 4.120 -0.001 0.000 0.271 33 V C -0.466 175.549 176.094 -0.132 0.000 1.032 33 V CA -0.507 61.694 62.300 -0.165 0.000 0.806 33 V CB 0.711 32.328 31.823 -0.343 0.000 1.052 33 V HN 0.749 nan 8.190 nan 0.000 0.449 34 D N 2.826 123.190 120.400 -0.060 0.000 2.360 34 D HA 0.110 4.750 4.640 -0.001 0.000 0.210 34 D C 1.041 177.342 176.300 0.002 0.000 1.047 34 D CA 1.112 55.090 54.000 -0.037 0.000 0.854 34 D CB 1.202 41.985 40.800 -0.029 0.000 0.936 34 D HN 0.795 nan 8.370 nan 0.000 0.514 35 T N -4.116 110.459 114.554 0.035 0.000 2.903 35 T HA 0.488 4.837 4.350 -0.001 0.000 0.299 35 T C 1.277 176.060 174.700 0.138 0.000 1.093 35 T CA -0.529 61.612 62.100 0.068 0.000 1.002 35 T CB 1.972 70.872 68.868 0.053 0.000 1.127 35 T HN -0.136 nan 8.240 nan 0.000 0.488 36 G N 0.612 109.498 108.800 0.143 0.000 2.440 36 G HA2 0.017 3.977 3.960 -0.001 0.000 0.218 36 G HA3 0.017 3.977 3.960 -0.001 0.000 0.218 36 G C 1.634 176.629 174.900 0.159 0.000 1.154 36 G CA 0.948 46.161 45.100 0.189 0.000 0.767 36 G HN 1.198 nan 8.290 nan 0.000 0.552 37 A N 0.766 123.649 122.820 0.105 0.000 1.902 37 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 37 A C 2.407 180.056 177.584 0.109 0.000 1.181 37 A CA 1.286 53.370 52.037 0.078 0.000 0.623 37 A CB -0.339 18.690 19.000 0.049 0.000 0.818 37 A HN 0.377 nan 8.150 nan 0.000 0.443 38 I N -1.528 119.117 120.570 0.125 0.000 2.226 38 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 38 I C 2.392 178.655 176.117 0.243 0.000 1.100 38 I CA 1.201 62.583 61.300 0.136 0.000 1.374 38 I CB -0.429 37.622 38.000 0.085 0.000 1.057 38 I HN 0.392 nan 8.210 nan 0.000 0.413 39 F N 1.975 121.964 119.950 0.066 0.000 2.069 39 F HA -0.304 4.222 4.527 -0.001 0.000 0.298 39 F C 2.642 178.517 175.800 0.125 0.000 1.113 39 F CA 2.117 60.173 58.000 0.093 0.000 1.214 39 F CB -1.017 38.024 39.000 0.069 0.000 0.978 39 F HN 0.120 nan 8.300 nan 0.000 0.474 40 Q N -0.167 119.711 119.800 0.130 0.000 2.084 40 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 40 Q C 2.236 178.276 176.000 0.066 0.000 0.978 40 Q CA 1.675 57.477 55.803 -0.001 0.000 0.844 40 Q CB -0.297 28.437 28.738 -0.005 0.000 0.898 40 Q HN 0.448 nan 8.270 nan 0.000 0.426 41 A N -0.242 122.640 122.820 0.104 0.000 1.898 41 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 41 A C 1.782 179.443 177.584 0.128 0.000 1.181 41 A CA 1.711 53.802 52.037 0.090 0.000 0.620 41 A CB -0.896 18.155 19.000 0.085 0.000 0.819 41 A HN 0.631 nan 8.150 nan 0.000 0.442 42 H N -0.583 118.544 119.070 0.096 0.000 2.321 42 H HA -0.151 4.404 4.556 -0.001 0.000 0.300 42 H C 2.010 177.397 175.328 0.099 0.000 1.087 42 H CA 2.187 58.296 56.048 0.102 0.000 1.319 42 H CB -0.679 29.167 29.762 0.139 0.000 1.379 42 H HN 0.415 nan 8.280 nan 0.000 0.501 43 c N 0.490 119.127 118.600 0.061 0.000 2.429 43 c HA 0.018 4.587 4.570 -0.001 0.000 0.277 43 c C 3.112 177.175 174.090 -0.044 0.000 1.262 43 c CA 0.918 57.230 56.329 -0.028 0.000 1.733 43 c CB -1.348 41.171 42.510 0.014 0.000 2.010 43 c HN 0.789 nan 8.230 nan 0.000 0.483 44 A N 1.334 124.154 122.820 -0.000 0.000 1.940 44 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 44 A C 2.259 179.832 177.584 -0.019 0.000 1.176 44 A CA 2.300 54.341 52.037 0.007 0.000 0.631 44 A CB -0.876 18.133 19.000 0.015 0.000 0.814 44 A HN 0.738 nan 8.150 nan 0.000 0.446 45 S N -0.586 115.089 115.700 -0.042 0.000 2.500 45 S HA -0.075 4.394 4.470 -0.001 0.000 0.239 45 S C 1.255 175.814 174.600 -0.069 0.000 0.989 45 S CA 1.401 59.572 58.200 -0.048 0.000 0.951 45 S CB -0.252 62.920 63.200 -0.046 0.000 0.759 45 S HN 0.619 nan 8.310 nan 0.000 0.523 46 K N 0.375 120.721 120.400 -0.091 0.000 2.414 46 K HA 0.347 4.667 4.320 -0.001 0.000 0.204 46 K C 1.019 177.597 176.600 -0.037 0.000 1.026 46 K CA 0.226 56.469 56.287 -0.074 0.000 1.108 46 K CB 0.316 32.751 32.500 -0.107 0.000 0.855 46 K HN 0.418 nan 8.250 nan 0.000 0.517 47 G N 1.327 110.114 108.800 -0.022 0.000 2.168 47 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 47 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 47 G C 0.111 175.013 174.900 0.003 0.000 0.997 47 G CA 0.721 45.819 45.100 -0.002 0.000 0.708 47 G HN 0.333 nan 8.290 nan 0.000 0.520 48 S N -0.859 114.837 115.700 -0.006 0.000 2.768 48 S HA 0.786 5.255 4.470 -0.001 0.000 0.300 48 S C 0.168 174.766 174.600 -0.004 0.000 1.122 48 S CA -0.689 57.504 58.200 -0.012 0.000 0.995 48 S CB 1.636 64.824 63.200 -0.020 0.000 1.195 48 S HN 0.421 nan 8.310 nan 0.000 0.547 49 K N 1.613 121.975 120.400 -0.064 0.000 2.328 49 K HA 0.470 4.790 4.320 -0.001 0.000 0.246 49 K C -2.904 173.571 176.600 -0.208 0.000 0.955 49 K CA -2.248 53.960 56.287 -0.131 0.000 0.817 49 K CB 1.661 33.947 32.500 -0.357 0.000 1.208 49 K HN 0.320 nan 8.250 nan 0.000 0.432 50 P HA 0.214 nan 4.420 nan 0.000 0.287 50 P C -0.967 176.067 177.300 -0.443 0.000 1.307 50 P CA -0.083 62.514 63.100 -0.838 0.000 0.777 50 P CB 0.562 31.173 31.700 -1.814 0.000 0.883 51 L N 3.730 124.902 121.223 -0.085 0.000 2.354 51 L HA 0.513 4.853 4.340 -0.001 0.000 0.269 51 L C -0.119 176.880 176.870 0.216 0.000 1.005 51 L CA -0.944 53.914 54.840 0.031 0.000 0.819 51 L CB 2.379 44.440 42.059 0.003 0.000 1.311 51 L HN 0.313 nan 8.230 nan 0.000 0.423 52 c N 1.532 120.233 118.600 0.170 0.000 2.264 52 c HA 0.620 5.190 4.570 -0.001 0.000 0.324 52 c C 0.247 174.495 174.090 0.263 0.000 1.267 52 c CA -0.749 55.713 56.329 0.222 0.000 1.618 52 c CB -0.096 42.533 42.510 0.198 0.000 2.278 52 c HN 0.776 nan 8.230 nan 0.000 0.499 53 c N 1.795 120.541 118.600 0.242 0.000 2.771 53 c HA 0.499 5.069 4.570 -0.001 0.000 0.333 53 c C 1.773 175.945 174.090 0.136 0.000 1.267 53 c CA -0.671 55.806 56.329 0.247 0.000 1.721 53 c CB 1.213 43.813 42.510 0.150 0.000 2.222 53 c HN 0.807 nan 8.230 nan 0.000 0.485 54 V N -0.943 118.994 119.914 0.038 0.000 2.759 54 V HA 0.234 4.353 4.120 -0.001 0.000 0.256 54 V C 0.686 176.752 176.094 -0.047 0.000 1.080 54 V CA 1.795 64.034 62.300 -0.101 0.000 1.101 54 V CB -1.206 30.518 31.823 -0.164 0.000 0.698 54 V HN 1.082 nan 8.190 nan 0.000 0.477 55 A N 0.532 123.351 122.820 -0.002 0.000 2.449 55 A HA 0.799 5.118 4.320 -0.001 0.000 0.302 55 A C -2.061 175.533 177.584 0.017 0.000 1.048 55 A CA -1.267 50.770 52.037 -0.001 0.000 0.708 55 A CB 1.432 20.430 19.000 -0.003 0.000 1.274 55 A HN 0.097 nan 8.150 nan 0.000 0.410 56 P HA 0.068 nan 4.420 nan 0.000 0.245 56 P C -0.141 177.170 177.300 0.018 0.000 1.212 56 P CA 0.648 63.757 63.100 0.014 0.000 0.774 56 P CB 0.158 31.859 31.700 0.003 0.000 0.999 57 V N 0.766 120.689 119.914 0.016 0.000 2.444 57 V HA 0.551 4.670 4.120 -0.001 0.000 0.294 57 V C 0.199 176.305 176.094 0.020 0.000 1.022 57 V CA -1.204 61.105 62.300 0.017 0.000 0.850 57 V CB 1.595 33.424 31.823 0.010 0.000 0.992 57 V HN 0.017 nan 8.190 nan 0.000 0.426 58 A N 2.721 125.555 122.820 0.024 0.000 2.302 58 A HA 0.516 4.835 4.320 -0.001 0.000 0.295 58 A C 0.352 177.946 177.584 0.017 0.000 1.235 58 A CA -0.259 51.792 52.037 0.024 0.000 0.876 58 A CB 0.026 19.044 19.000 0.029 0.000 1.133 58 A HN 0.830 nan 8.150 nan 0.000 0.533 59 D N 1.387 121.796 120.400 0.014 0.000 2.431 59 D HA 0.200 4.840 4.640 -0.001 0.000 0.213 59 D C 0.090 176.396 176.300 0.010 0.000 1.130 59 D CA 0.443 54.449 54.000 0.010 0.000 0.834 59 D CB 0.284 41.089 40.800 0.008 0.000 0.985 59 D HN 0.776 nan 8.370 nan 0.000 0.504 60 Q N -1.551 118.256 119.800 0.012 0.000 0.288 60 Q HA -0.015 4.324 4.340 -0.001 0.000 0.248 60 Q C 0.169 176.176 176.000 0.012 0.000 1.091 60 Q CA 0.202 56.011 55.803 0.011 0.000 0.257 60 Q CB -0.730 28.013 28.738 0.007 0.000 5.598 60 Q HN 0.221 nan 8.270 nan 0.000 0.289 61 A N -0.467 122.360 122.820 0.011 0.000 5.581 61 A HA 0.008 4.328 4.320 -0.001 0.000 0.286 61 A C -0.276 177.320 177.584 0.020 0.000 2.048 61 A CA 1.151 53.196 52.037 0.014 0.000 0.715 61 A CB -1.360 17.647 19.000 0.011 0.000 1.192 61 A HN 2.360 nan 8.150 nan 0.000 0.364 62 L N -3.859 117.379 121.223 0.024 0.000 2.239 62 L HA 0.076 4.416 4.340 -0.001 0.000 0.598 62 L C -0.440 176.466 176.870 0.060 0.000 1.000 62 L CA 0.879 55.741 54.840 0.036 0.000 1.288 62 L CB -0.832 41.250 42.059 0.037 0.000 1.989 62 L HN 2.025 nan 8.230 nan 0.000 0.990 63 L N 5.704 126.973 121.223 0.076 0.000 2.410 63 L HA 0.549 4.888 4.340 -0.001 0.000 0.273 63 L C 0.206 177.229 176.870 0.255 0.000 1.144 63 L CA 0.385 55.314 54.840 0.148 0.000 0.863 63 L CB 0.401 42.538 42.059 0.130 0.000 1.140 63 L HN 0.790 nan 8.230 nan 0.000 0.463 64 c N 3.621 122.365 118.600 0.240 0.000 3.154 64 c HA 0.665 5.235 4.570 -0.001 0.000 0.312 64 c C -0.304 173.770 174.090 -0.027 0.000 1.349 64 c CA -0.886 55.563 56.329 0.200 0.000 1.518 64 c CB 2.158 44.722 42.510 0.090 0.000 1.934 64 c HN 0.798 nan 8.230 nan 0.000 0.462 65 Q N 0.940 120.646 119.800 -0.156 0.000 2.389 65 Q HA 0.441 4.781 4.340 -0.001 0.000 0.277 65 Q C -1.221 174.677 176.000 -0.170 0.000 1.082 65 Q CA -0.505 55.093 55.803 -0.343 0.000 0.810 65 Q CB 1.682 29.972 28.738 -0.747 0.000 1.374 65 Q HN 0.806 nan 8.270 nan 0.000 0.422 66 K N 0.978 121.279 120.400 -0.165 0.000 2.401 66 K HA 0.471 4.790 4.320 -0.001 0.000 0.278 66 K C -0.405 176.148 176.600 -0.079 0.000 1.018 66 K CA -0.158 56.050 56.287 -0.132 0.000 0.981 66 K CB 0.824 33.243 32.500 -0.135 0.000 0.933 66 K HN 0.506 nan 8.250 nan 0.000 0.477 67 A N 4.305 127.091 122.820 -0.057 0.000 2.548 67 A HA 0.049 4.369 4.320 -0.001 0.000 0.247 67 A C 0.159 177.757 177.584 0.023 0.000 1.067 67 A CA -0.545 51.510 52.037 0.030 0.000 0.757 67 A CB -0.281 18.718 19.000 -0.001 0.000 0.996 67 A HN 0.807 nan 8.150 nan 0.000 0.504 68 I N 2.712 123.309 120.570 0.045 0.000 2.906 68 I HA 0.275 4.444 4.170 -0.001 0.000 0.301 68 I C 1.304 177.447 176.117 0.043 0.000 1.221 68 I CA 1.801 63.121 61.300 0.033 0.000 1.435 68 I CB -0.030 37.993 38.000 0.039 0.000 1.345 68 I HN 1.442 nan 8.210 nan 0.000 0.558 69 G N 3.646 112.466 108.800 0.033 0.000 2.248 69 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.263 69 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.263 69 G C 0.098 175.026 174.900 0.046 0.000 1.082 69 G CA 0.142 45.263 45.100 0.036 0.000 0.863 69 G HN 1.330 nan 8.290 nan 0.000 0.495 70 T N -2.580 112.017 114.554 0.071 0.000 2.921 70 T HA 0.764 5.114 4.350 -0.001 0.000 0.297 70 T C -0.010 174.875 174.700 0.308 0.000 1.013 70 T CA -0.148 62.043 62.100 0.152 0.000 0.990 70 T CB 2.211 71.169 68.868 0.149 0.000 1.023 70 T HN 1.543 nan 8.240 nan 0.000 0.447 71 F N 0.000 119.916 119.950 -0.056 0.000 0.000 71 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 71 F CA 0.000 57.971 58.000 -0.048 0.000 0.000 71 F CB 0.000 38.967 39.000 -0.056 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000