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 3hqa_1_B DATA FIRST_RESID 3 DATA SEQUENCE QKKIEEIAAK YKHSVVKKcc YDGACVNNDE TcEQRAARIS LGPRcIKAFT DATA SEQUENCE EccVVASQLR ANIS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.001 176.000 0.002 0.000 1.003 3 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 4 K N 1.453 121.855 120.400 0.003 0.000 2.099 4 K HA 0.095 4.416 4.320 0.002 0.000 0.203 4 K C 1.876 178.480 176.600 0.006 0.000 1.047 4 K CA 0.964 57.254 56.287 0.005 0.000 0.963 4 K CB 0.163 32.666 32.500 0.004 0.000 0.759 4 K HN -0.037 nan 8.250 nan 0.000 0.451 5 K N 1.778 122.181 120.400 0.005 0.000 2.167 5 K HA -0.016 4.305 4.320 0.002 0.000 0.203 5 K C 1.985 178.591 176.600 0.009 0.000 1.052 5 K CA 0.765 57.056 56.287 0.007 0.000 0.956 5 K CB 0.046 32.549 32.500 0.005 0.000 0.735 5 K HN 0.058 nan 8.250 nan 0.000 0.451 6 I N 1.584 122.157 120.570 0.005 0.000 2.208 6 I HA -0.272 3.899 4.170 0.002 0.000 0.245 6 I C 2.540 178.663 176.117 0.010 0.000 1.097 6 I CA 1.543 62.846 61.300 0.004 0.000 1.363 6 I CB -0.268 37.730 38.000 -0.003 0.000 1.051 6 I HN 0.412 nan 8.210 nan 0.000 0.413 7 E N 0.852 121.059 120.200 0.012 0.000 2.110 7 E HA -0.295 4.056 4.350 0.002 0.000 0.193 7 E C 2.078 178.696 176.600 0.030 0.000 0.988 7 E CA 1.225 57.637 56.400 0.020 0.000 0.804 7 E CB 0.001 29.711 29.700 0.017 0.000 0.745 7 E HN 0.462 nan 8.360 nan 0.000 0.458 8 E N 0.469 120.684 120.200 0.024 0.000 2.153 8 E HA -0.200 4.151 4.350 0.002 0.000 0.194 8 E C 1.993 178.617 176.600 0.041 0.000 0.988 8 E CA 1.125 57.542 56.400 0.028 0.000 0.811 8 E CB -0.088 29.623 29.700 0.018 0.000 0.746 8 E HN 0.377 nan 8.360 nan 0.000 0.466 9 I N 0.776 121.370 120.570 0.039 0.000 2.439 9 I HA -0.153 4.018 4.170 0.002 0.000 0.251 9 I C 2.595 178.764 176.117 0.086 0.000 1.139 9 I CA 0.702 62.033 61.300 0.052 0.000 1.438 9 I CB -0.342 37.676 38.000 0.029 0.000 1.085 9 I HN 0.166 nan 8.210 nan 0.000 0.427 10 A N 1.165 124.028 122.820 0.072 0.000 1.902 10 A HA -0.159 4.162 4.320 0.002 0.000 0.217 10 A C 2.602 180.286 177.584 0.167 0.000 1.181 10 A CA 1.828 53.931 52.037 0.111 0.000 0.623 10 A CB -0.777 18.264 19.000 0.067 0.000 0.818 10 A HN 0.408 nan 8.150 nan 0.000 0.443 11 A N 0.260 123.147 122.820 0.112 0.000 1.873 11 A HA -0.230 4.092 4.320 0.002 0.000 0.218 11 A C 2.096 179.760 177.584 0.133 0.000 1.193 11 A CA 1.942 54.041 52.037 0.103 0.000 0.629 11 A CB -0.543 18.492 19.000 0.060 0.000 0.826 11 A HN 0.557 nan 8.150 nan 0.000 0.447 12 K N -1.823 118.656 120.400 0.131 0.000 2.152 12 K HA -0.186 4.135 4.320 0.002 0.000 0.206 12 K C 1.975 178.680 176.600 0.176 0.000 1.048 12 K CA 1.696 58.077 56.287 0.158 0.000 0.933 12 K CB -0.388 32.184 32.500 0.120 0.000 0.721 12 K HN 0.680 nan 8.250 nan 0.000 0.447 13 Y N 2.397 122.732 120.300 0.058 0.000 2.153 13 Y HA -0.160 4.391 4.550 0.001 0.000 0.289 13 Y C 1.999 177.919 175.900 0.033 0.000 1.127 13 Y CA 1.437 59.558 58.100 0.034 0.000 1.131 13 Y CB -0.047 38.426 38.460 0.022 0.000 0.995 13 Y HN -0.152 nan 8.280 nan 0.000 0.505 14 K N -0.847 119.564 120.400 0.019 0.000 2.044 14 K HA -0.312 4.009 4.320 0.002 0.000 0.210 14 K C 2.091 178.642 176.600 -0.082 0.000 1.049 14 K CA 1.972 58.220 56.287 -0.066 0.000 0.927 14 K CB -0.559 31.988 32.500 0.079 0.000 0.713 14 K HN 0.521 nan 8.250 nan 0.000 0.443 15 H N 0.234 119.261 119.070 -0.070 0.000 2.421 15 H HA -0.041 4.516 4.556 0.002 0.000 0.298 15 H C 2.104 177.379 175.328 -0.089 0.000 1.087 15 H CA 1.867 57.881 56.048 -0.057 0.000 1.330 15 H CB -0.117 29.631 29.762 -0.023 0.000 1.388 15 H HN 0.047 nan 8.280 nan 0.000 0.526 16 S N -1.015 114.490 115.700 -0.324 0.000 2.368 16 S HA -0.108 4.364 4.470 0.002 0.000 0.224 16 S C 2.240 176.633 174.600 -0.346 0.000 1.029 16 S CA 1.104 59.086 58.200 -0.364 0.000 0.988 16 S CB -0.610 62.463 63.200 -0.211 0.000 0.838 16 S HN 0.308 nan 8.310 nan 0.000 0.462 17 V N 1.544 121.222 119.914 -0.393 0.000 2.255 17 V HA -0.149 3.972 4.120 0.002 0.000 0.247 17 V C 2.485 178.472 176.094 -0.178 0.000 1.051 17 V CA 1.962 64.078 62.300 -0.307 0.000 1.018 17 V CB -0.739 30.861 31.823 -0.372 0.000 0.641 17 V HN 0.430 nan 8.190 nan 0.000 0.445 18 V N -0.261 119.552 119.914 -0.169 0.000 2.332 18 V HA -0.329 3.792 4.120 0.002 0.000 0.248 18 V C 2.406 178.441 176.094 -0.098 0.000 1.055 18 V CA 2.433 64.678 62.300 -0.092 0.000 1.038 18 V CB -0.711 31.082 31.823 -0.050 0.000 0.651 18 V HN 0.548 nan 8.190 nan 0.000 0.450 19 K N -0.148 120.123 120.400 -0.215 0.000 2.026 19 K HA -0.200 4.122 4.320 0.002 0.000 0.208 19 K C 2.337 178.902 176.600 -0.060 0.000 1.048 19 K CA 1.296 57.474 56.287 -0.180 0.000 0.929 19 K CB -0.074 32.213 32.500 -0.355 0.000 0.713 19 K HN 0.271 nan 8.250 nan 0.000 0.439 20 K N 0.367 120.721 120.400 -0.076 0.000 2.057 20 K HA -0.135 4.187 4.320 0.002 0.000 0.207 20 K C 2.260 178.927 176.600 0.112 0.000 1.049 20 K CA 1.370 57.663 56.287 0.009 0.000 0.931 20 K CB -0.524 31.959 32.500 -0.028 0.000 0.714 20 K HN 0.310 nan 8.250 nan 0.000 0.440 21 c N 0.340 118.992 118.600 0.085 0.000 2.466 21 c HA -0.079 4.492 4.570 0.002 0.000 0.278 21 c C 3.068 177.260 174.090 0.170 0.000 1.288 21 c CA 0.124 56.562 56.329 0.180 0.000 1.722 21 c CB -1.024 41.573 42.510 0.146 0.000 2.017 21 c HN 0.630 nan 8.230 nan 0.000 0.488 22 c N 0.125 118.773 118.600 0.079 0.000 2.413 22 c HA -0.203 4.369 4.570 0.002 0.000 0.277 22 c C 2.631 176.714 174.090 -0.012 0.000 1.228 22 c CA 1.619 57.953 56.329 0.009 0.000 1.731 22 c CB -1.670 40.849 42.510 0.016 0.000 2.042 22 c HN 0.689 nan 8.230 nan 0.000 0.468 23 Y N 1.869 122.138 120.300 -0.052 0.000 2.102 23 Y HA -0.217 4.334 4.550 0.002 0.000 0.280 23 Y C 2.182 178.053 175.900 -0.049 0.000 1.178 23 Y CA 2.551 60.623 58.100 -0.048 0.000 1.146 23 Y CB -0.532 37.909 38.460 -0.032 0.000 0.968 23 Y HN 0.397 nan 8.280 nan 0.000 0.504 24 D N -0.483 119.968 120.400 0.085 0.000 2.117 24 D HA -0.146 4.496 4.640 0.002 0.000 0.197 24 D C 2.369 178.575 176.300 -0.155 0.000 0.987 24 D CA 1.536 55.573 54.000 0.062 0.000 0.829 24 D CB -0.962 40.019 40.800 0.302 0.000 0.961 24 D HN 0.542 nan 8.370 nan 0.000 0.460 25 G N 0.627 109.134 108.800 -0.487 0.000 2.422 25 G HA2 -0.175 3.786 3.960 0.002 0.000 0.218 25 G HA3 -0.175 3.786 3.960 0.002 0.000 0.218 25 G C 1.617 176.175 174.900 -0.570 0.000 1.146 25 G CA 1.046 45.453 45.100 -1.155 0.000 0.769 25 G HN 0.396 nan 8.290 nan 0.000 0.547 26 A N -0.802 121.777 122.820 -0.402 0.000 2.119 26 A HA 0.203 4.524 4.320 0.002 0.000 0.216 26 A C 1.206 178.603 177.584 -0.311 0.000 1.152 26 A CA 0.259 52.108 52.037 -0.313 0.000 0.708 26 A CB -0.431 18.415 19.000 -0.257 0.000 0.805 26 A HN 0.334 nan 8.150 nan 0.000 0.460 27 C N 0.857 119.938 119.300 -0.365 0.000 2.585 27 C HA 0.417 4.879 4.460 0.002 0.000 0.406 27 C C 0.889 175.781 174.990 -0.163 0.000 1.312 27 C CA -0.943 57.904 59.018 -0.286 0.000 1.924 27 C CB -0.126 27.425 27.740 -0.316 0.000 2.578 27 C HN 0.387 nan 8.230 nan 0.000 0.580 28 V N 4.845 124.688 119.914 -0.119 0.000 3.032 28 V HA 0.135 4.257 4.120 0.002 0.000 0.307 28 V C 0.507 176.573 176.094 -0.047 0.000 1.097 28 V CA 0.477 62.732 62.300 -0.076 0.000 1.191 28 V CB 0.344 32.134 31.823 -0.056 0.000 0.964 28 V HN 0.930 nan 8.190 nan 0.000 0.494 29 N N 2.427 121.108 118.700 -0.031 0.000 2.946 29 N HA 0.111 4.853 4.740 0.002 0.000 0.213 29 N C 0.396 175.902 175.510 -0.006 0.000 1.440 29 N CA -0.309 52.735 53.050 -0.009 0.000 0.745 29 N CB 0.438 38.931 38.487 0.010 0.000 1.471 29 N HN 0.608 nan 8.380 nan 0.000 0.569 30 N N 0.785 119.479 118.700 -0.010 0.000 2.348 30 N HA -0.121 4.620 4.740 0.002 0.000 0.185 30 N C 0.517 176.026 175.510 -0.002 0.000 1.019 30 N CA 0.950 53.995 53.050 -0.008 0.000 0.880 30 N CB 0.285 38.766 38.487 -0.009 0.000 0.965 30 N HN 0.543 nan 8.380 nan 0.000 0.437 31 D N 0.930 121.331 120.400 0.002 0.000 2.149 31 D HA -0.079 4.563 4.640 0.002 0.000 0.198 31 D C 0.265 176.570 176.300 0.009 0.000 0.990 31 D CA 1.280 55.283 54.000 0.005 0.000 0.839 31 D CB 0.126 40.930 40.800 0.007 0.000 0.948 31 D HN 0.456 nan 8.370 nan 0.000 0.460 32 E N -0.378 119.831 120.200 0.014 0.000 2.288 32 E HA 0.320 4.671 4.350 0.002 0.000 0.268 32 E C -0.244 176.371 176.600 0.024 0.000 0.885 32 E CA -0.598 55.815 56.400 0.022 0.000 0.767 32 E CB 2.061 31.781 29.700 0.033 0.000 1.220 32 E HN -0.029 nan 8.360 nan 0.000 0.427 33 T N -2.098 112.471 114.554 0.026 0.000 2.828 33 T HA 0.071 4.422 4.350 0.002 0.000 0.290 33 T C 1.228 175.961 174.700 0.055 0.000 1.019 33 T CA -0.695 61.421 62.100 0.027 0.000 1.031 33 T CB 0.756 69.637 68.868 0.021 0.000 1.001 33 T HN 0.621 nan 8.240 nan 0.000 0.531 34 c N 0.614 119.244 118.600 0.049 0.000 2.413 34 c HA -0.055 4.516 4.570 0.002 0.000 0.276 34 c C 2.767 176.948 174.090 0.151 0.000 1.236 34 c CA 1.127 57.514 56.329 0.096 0.000 1.735 34 c CB -1.423 41.105 42.510 0.031 0.000 2.031 34 c HN 1.138 nan 8.230 nan 0.000 0.474 35 E N 0.309 120.560 120.200 0.085 0.000 2.097 35 E HA -0.293 4.058 4.350 0.002 0.000 0.196 35 E C 2.165 178.799 176.600 0.056 0.000 1.000 35 E CA 1.553 57.993 56.400 0.067 0.000 0.804 35 E CB -0.105 29.619 29.700 0.039 0.000 0.740 35 E HN 0.688 nan 8.360 nan 0.000 0.454 36 Q N -0.340 119.491 119.800 0.051 0.000 2.079 36 Q HA -0.117 4.225 4.340 0.002 0.000 0.200 36 Q C 2.298 178.316 176.000 0.031 0.000 0.974 36 Q CA 1.361 57.183 55.803 0.033 0.000 0.840 36 Q CB -0.020 28.735 28.738 0.028 0.000 0.898 36 Q HN 0.171 nan 8.270 nan 0.000 0.430 37 R N 0.463 121.009 120.500 0.077 0.000 2.081 37 R HA -0.073 4.269 4.340 0.002 0.000 0.235 37 R C 2.301 178.541 176.300 -0.100 0.000 1.131 37 R CA 1.232 57.369 56.100 0.061 0.000 0.960 37 R CB -0.438 30.007 30.300 0.243 0.000 0.856 37 R HN 0.196 nan 8.270 nan 0.000 0.436 38 A N 1.399 124.199 122.820 -0.033 0.000 1.933 38 A HA -0.101 4.220 4.320 0.002 0.000 0.218 38 A C 2.393 179.886 177.584 -0.153 0.000 1.175 38 A CA 1.569 53.483 52.037 -0.204 0.000 0.628 38 A CB -0.689 18.354 19.000 0.071 0.000 0.814 38 A HN 0.394 nan 8.150 nan 0.000 0.444 39 A N 0.108 122.888 122.820 -0.067 0.000 1.948 39 A HA -0.219 4.102 4.320 0.002 0.000 0.220 39 A C 2.185 179.725 177.584 -0.073 0.000 1.177 39 A CA 1.708 53.714 52.037 -0.052 0.000 0.636 39 A CB -0.448 18.538 19.000 -0.024 0.000 0.815 39 A HN 0.591 nan 8.150 nan 0.000 0.449 40 R N -0.857 119.586 120.500 -0.095 0.000 2.276 40 R HA 0.205 4.546 4.340 0.002 0.000 0.203 40 R C -0.106 176.123 176.300 -0.118 0.000 1.017 40 R CA -0.025 56.020 56.100 -0.090 0.000 1.010 40 R CB -0.308 29.944 30.300 -0.080 0.000 0.900 40 R HN 0.474 nan 8.270 nan 0.000 0.469 41 I N 1.709 122.171 120.570 -0.180 0.000 2.683 41 I HA -0.127 4.044 4.170 0.002 0.000 0.286 41 I C 1.062 177.115 176.117 -0.107 0.000 1.175 41 I CA 0.541 61.731 61.300 -0.184 0.000 1.429 41 I CB 1.110 38.941 38.000 -0.282 0.000 1.371 41 I HN 0.125 nan 8.210 nan 0.000 0.569 42 S N 5.646 121.298 115.700 -0.080 0.000 2.578 42 S HA 0.356 4.828 4.470 0.002 0.000 0.231 42 S C 0.357 174.936 174.600 -0.036 0.000 0.994 42 S CA -0.597 57.574 58.200 -0.049 0.000 0.956 42 S CB -0.171 63.007 63.200 -0.036 0.000 0.870 42 S HN 0.415 nan 8.310 nan 0.000 0.494 43 L N 1.092 122.289 121.223 -0.043 0.000 2.543 43 L HA 0.605 4.947 4.340 0.002 0.000 0.231 43 L C 1.400 178.258 176.870 -0.020 0.000 1.194 43 L CA -0.763 54.063 54.840 -0.024 0.000 0.823 43 L CB -0.361 41.684 42.059 -0.023 0.000 1.374 43 L HN 0.298 nan 8.230 nan 0.000 0.507 44 G N -1.000 107.797 108.800 -0.005 0.000 2.621 44 G HA2 0.245 4.206 3.960 0.002 0.000 0.271 44 G HA3 0.245 4.206 3.960 0.002 0.000 0.271 44 G C -2.003 172.896 174.900 -0.001 0.000 1.236 44 G CA -0.821 44.279 45.100 0.001 0.000 0.958 44 G HN 0.416 nan 8.290 nan 0.000 0.512 45 P HA -0.137 nan 4.420 nan 0.000 0.216 45 P C 1.941 179.251 177.300 0.016 0.000 1.153 45 P CA 1.005 64.111 63.100 0.010 0.000 0.858 45 P CB 0.081 31.788 31.700 0.012 0.000 0.789 46 R N -0.558 119.951 120.500 0.015 0.000 2.097 46 R HA -0.213 4.128 4.340 0.002 0.000 0.236 46 R C 2.329 178.641 176.300 0.018 0.000 1.135 46 R CA 2.266 58.375 56.100 0.015 0.000 0.934 46 R CB -1.339 28.967 30.300 0.009 0.000 0.846 46 R HN 0.191 nan 8.270 nan 0.000 0.431 47 c N 0.532 119.138 118.600 0.010 0.000 2.413 47 c HA -0.094 4.478 4.570 0.002 0.000 0.276 47 c C 2.661 176.786 174.090 0.059 0.000 1.236 47 c CA 0.936 57.278 56.329 0.022 0.000 1.735 47 c CB -1.044 41.463 42.510 -0.005 0.000 2.031 47 c HN 0.612 nan 8.230 nan 0.000 0.474 48 I N 0.733 121.319 120.570 0.027 0.000 2.163 48 I HA -0.236 3.936 4.170 0.002 0.000 0.243 48 I C 2.695 178.872 176.117 0.099 0.000 1.085 48 I CA 1.947 63.268 61.300 0.036 0.000 1.347 48 I CB -0.528 37.471 38.000 -0.001 0.000 1.044 48 I HN 0.403 nan 8.210 nan 0.000 0.408 49 K N 0.786 121.227 120.400 0.069 0.000 2.026 49 K HA -0.132 4.189 4.320 0.002 0.000 0.208 49 K C 2.289 178.936 176.600 0.079 0.000 1.048 49 K CA 1.536 57.862 56.287 0.066 0.000 0.929 49 K CB -0.295 32.229 32.500 0.041 0.000 0.713 49 K HN 0.320 nan 8.250 nan 0.000 0.439 50 A N 1.096 123.964 122.820 0.080 0.000 1.898 50 A HA -0.167 4.154 4.320 0.002 0.000 0.216 50 A C 2.011 179.649 177.584 0.090 0.000 1.181 50 A CA 1.120 53.197 52.037 0.067 0.000 0.620 50 A CB -0.728 18.302 19.000 0.051 0.000 0.819 50 A HN 0.363 nan 8.150 nan 0.000 0.442 51 F N 1.339 121.283 119.950 -0.009 0.000 2.126 51 F HA -0.189 4.339 4.527 0.001 0.000 0.299 51 F C 2.448 178.240 175.800 -0.013 0.000 1.096 51 F CA 2.343 60.337 58.000 -0.011 0.000 1.255 51 F CB -0.377 38.617 39.000 -0.010 0.000 0.997 51 F HN 0.216 nan 8.300 nan 0.000 0.479 52 T N -0.013 114.675 114.554 0.225 0.000 2.732 52 T HA -0.161 4.191 4.350 0.002 0.000 0.261 52 T C 1.628 176.329 174.700 0.002 0.000 1.040 52 T CA 1.665 63.844 62.100 0.132 0.000 1.145 52 T CB -0.342 68.609 68.868 0.140 0.000 0.866 52 T HN 0.314 nan 8.240 nan 0.000 0.427 53 E N 0.305 120.510 120.200 0.008 0.000 2.070 53 E HA -0.141 4.211 4.350 0.002 0.000 0.197 53 E C 2.451 179.016 176.600 -0.057 0.000 1.004 53 E CA 1.411 57.801 56.400 -0.016 0.000 0.805 53 E CB -0.344 29.356 29.700 -0.001 0.000 0.744 53 E HN 0.443 nan 8.360 nan 0.000 0.451 54 c N -0.075 118.468 118.600 -0.095 0.000 2.466 54 c HA -0.073 4.499 4.570 0.002 0.000 0.278 54 c C 2.937 176.910 174.090 -0.196 0.000 1.288 54 c CA 0.070 56.319 56.329 -0.134 0.000 1.722 54 c CB -0.766 41.660 42.510 -0.140 0.000 2.017 54 c HN 0.672 nan 8.230 nan 0.000 0.488 55 c N 0.472 118.890 118.600 -0.302 0.000 2.413 55 c HA -0.084 4.487 4.570 0.002 0.000 0.276 55 c C 2.793 176.786 174.090 -0.161 0.000 1.236 55 c CA 1.662 57.802 56.329 -0.316 0.000 1.735 55 c CB -1.222 41.004 42.510 -0.472 0.000 2.031 55 c HN 0.481 nan 8.230 nan 0.000 0.474 56 V N 0.492 120.342 119.914 -0.108 0.000 2.295 56 V HA -0.158 3.963 4.120 0.002 0.000 0.246 56 V C 2.510 178.569 176.094 -0.058 0.000 1.049 56 V CA 2.279 64.542 62.300 -0.061 0.000 1.024 56 V CB -0.609 31.195 31.823 -0.032 0.000 0.648 56 V HN 0.518 nan 8.190 nan 0.000 0.447 57 V N 0.244 120.122 119.914 -0.061 0.000 2.358 57 V HA -0.210 3.911 4.120 0.002 0.000 0.246 57 V C 2.676 178.735 176.094 -0.058 0.000 1.047 57 V CA 1.880 64.150 62.300 -0.050 0.000 1.035 57 V CB -1.080 30.717 31.823 -0.044 0.000 0.658 57 V HN 0.552 nan 8.190 nan 0.000 0.452 58 A N -0.520 122.251 122.820 -0.081 0.000 1.933 58 A HA -0.191 4.130 4.320 0.002 0.000 0.218 58 A C 2.489 180.029 177.584 -0.074 0.000 1.175 58 A CA 2.154 54.140 52.037 -0.085 0.000 0.628 58 A CB -0.605 18.322 19.000 -0.122 0.000 0.814 58 A HN 0.494 nan 8.150 nan 0.000 0.444 59 S N -0.291 115.365 115.700 -0.074 0.000 2.355 59 S HA -0.197 4.274 4.470 0.002 0.000 0.222 59 S C 2.094 176.669 174.600 -0.041 0.000 1.031 59 S CA 1.551 59.718 58.200 -0.056 0.000 0.993 59 S CB -0.341 62.827 63.200 -0.052 0.000 0.859 59 S HN 0.719 nan 8.310 nan 0.000 0.453 60 Q N 0.516 120.294 119.800 -0.037 0.000 2.181 60 Q HA -0.052 4.289 4.340 0.002 0.000 0.205 60 Q C 2.116 178.101 176.000 -0.026 0.000 0.980 60 Q CA 0.982 56.768 55.803 -0.027 0.000 0.862 60 Q CB -0.353 28.371 28.738 -0.024 0.000 0.905 60 Q HN 0.476 nan 8.270 nan 0.000 0.429 61 L N 0.042 121.246 121.223 -0.032 0.000 2.005 61 L HA -0.172 4.169 4.340 0.002 0.000 0.207 61 L C 2.460 179.314 176.870 -0.028 0.000 1.072 61 L CA 1.252 56.074 54.840 -0.029 0.000 0.744 61 L CB -0.290 41.749 42.059 -0.033 0.000 0.895 61 L HN 0.146 nan 8.230 nan 0.000 0.433 62 R N -0.388 120.091 120.500 -0.034 0.000 2.189 62 R HA -0.095 4.246 4.340 0.002 0.000 0.223 62 R C 2.224 178.509 176.300 -0.025 0.000 1.092 62 R CA 1.037 57.119 56.100 -0.031 0.000 0.989 62 R CB -0.260 30.017 30.300 -0.039 0.000 0.876 62 R HN 0.367 nan 8.270 nan 0.000 0.457 63 A N 1.282 124.088 122.820 -0.024 0.000 1.898 63 A HA -0.088 4.233 4.320 0.002 0.000 0.214 63 A C 1.598 179.173 177.584 -0.016 0.000 1.183 63 A CA 0.875 52.901 52.037 -0.019 0.000 0.622 63 A CB -0.215 18.774 19.000 -0.018 0.000 0.824 63 A HN 0.189 nan 8.150 nan 0.000 0.444 64 N N 0.336 119.027 118.700 -0.016 0.000 2.513 64 N HA -0.054 4.687 4.740 0.002 0.000 0.187 64 N C 0.857 176.359 175.510 -0.013 0.000 1.056 64 N CA 0.810 53.852 53.050 -0.013 0.000 0.907 64 N CB -0.381 38.098 38.487 -0.014 0.000 0.954 64 N HN 0.544 nan 8.380 nan 0.000 0.445 65 I N -0.000 120.561 120.570 -0.014 0.000 3.780 65 I HA 0.051 4.222 4.170 0.002 0.000 0.312 65 I C -0.029 176.081 176.117 -0.011 0.000 1.377 65 I CA 0.070 61.362 61.300 -0.013 0.000 1.224 65 I CB -0.311 37.681 38.000 -0.015 0.000 1.110 65 I HN -0.115 nan 8.210 nan 0.000 0.418 66 S N 0.000 115.694 115.700 -0.010 0.000 2.498 66 S HA 0.000 4.471 4.470 0.002 0.000 0.327 66 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 66 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517