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 1f2l_1_C DATA FIRST_RESID 5 DATA SEQUENCE VTKcNITcSK MTSKIPVALL IHYQQNQASc GKRAIILETR QHRLFcADPK DATA SEQUENCE EQWVKDAMQH LDRQ 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.094 176.094 -0.000 0.000 1.182 5 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 5 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 6 T N -0.038 114.516 114.554 -0.000 0.000 2.770 6 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 6 T C 0.606 175.306 174.700 0.001 0.000 1.039 6 T CA 2.247 64.347 62.100 0.000 0.000 1.142 6 T CB -0.288 68.580 68.868 -0.000 0.000 0.868 6 T HN 0.772 nan 8.240 nan 0.000 0.435 7 K N 0.089 120.490 120.400 0.001 0.000 2.352 7 K HA 0.479 4.799 4.320 -0.000 0.000 0.240 7 K C -1.133 175.468 176.600 0.003 0.000 1.017 7 K CA -1.533 54.755 56.287 0.002 0.000 0.851 7 K CB 1.255 33.755 32.500 0.001 0.000 1.261 7 K HN 0.080 nan 8.250 nan 0.000 0.451 8 c N 2.884 121.486 118.600 0.003 0.000 2.651 8 c HA 0.242 4.812 4.570 -0.000 0.000 0.410 8 c C 0.754 174.846 174.090 0.005 0.000 1.372 8 c CA 0.040 56.372 56.329 0.005 0.000 1.707 8 c CB -1.897 40.617 42.510 0.006 0.000 2.501 8 c HN 0.797 nan 8.230 nan 0.000 0.598 9 N N 2.868 121.571 118.700 0.006 0.000 1.862 9 N HA 0.295 5.035 4.740 -0.000 0.000 0.179 9 N C -0.104 175.411 175.510 0.008 0.000 1.263 9 N CA -0.623 52.430 53.050 0.005 0.000 1.036 9 N CB -0.005 38.484 38.487 0.004 0.000 1.292 9 N HN 0.674 nan 8.380 nan 0.000 0.382 10 I N 1.126 121.702 120.570 0.010 0.000 2.648 10 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 10 I C 0.059 176.187 176.117 0.018 0.000 1.153 10 I CA 0.880 62.189 61.300 0.014 0.000 1.426 10 I CB 0.772 38.782 38.000 0.018 0.000 1.381 10 I HN 0.315 nan 8.210 nan 0.000 0.571 11 T N 5.611 120.176 114.554 0.019 0.000 2.731 11 T HA 0.674 5.024 4.350 -0.000 0.000 0.300 11 T C -1.280 173.435 174.700 0.025 0.000 1.283 11 T CA -0.262 61.852 62.100 0.022 0.000 1.005 11 T CB 0.765 69.643 68.868 0.017 0.000 1.420 11 T HN 0.914 nan 8.240 nan 0.000 0.503 12 c N 0.397 119.014 118.600 0.029 0.000 3.320 12 c HA 0.928 5.498 4.570 -0.000 0.000 0.335 12 c C 0.881 174.991 174.090 0.034 0.000 1.430 12 c CA 0.146 56.495 56.329 0.033 0.000 1.271 12 c CB 0.801 43.338 42.510 0.045 0.000 1.609 12 c HN 1.151 nan 8.230 nan 0.000 0.457 13 S N -1.588 114.136 115.700 0.039 0.000 2.560 13 S HA 0.271 4.741 4.470 -0.000 0.000 0.281 13 S C -0.118 174.511 174.600 0.047 0.000 1.075 13 S CA -0.031 58.191 58.200 0.037 0.000 1.295 13 S CB -0.126 63.091 63.200 0.028 0.000 1.156 13 S HN 0.812 nan 8.310 nan 0.000 0.627 14 K N 2.664 123.101 120.400 0.061 0.000 2.299 14 K HA 0.399 4.719 4.320 -0.000 0.000 0.268 14 K C -0.838 175.826 176.600 0.107 0.000 1.075 14 K CA -0.330 56.002 56.287 0.075 0.000 0.936 14 K CB 0.733 33.277 32.500 0.073 0.000 1.228 14 K HN 0.296 nan 8.250 nan 0.000 0.454 15 M N 3.257 122.916 119.600 0.099 0.000 2.220 15 M HA 0.084 4.564 4.480 -0.000 0.000 0.343 15 M C 0.568 176.960 176.300 0.153 0.000 1.470 15 M CA 0.007 55.380 55.300 0.122 0.000 1.161 15 M CB -0.224 32.431 32.600 0.091 0.000 1.737 15 M HN 0.340 nan 8.290 nan 0.000 0.464 16 T N 1.332 116.008 114.554 0.204 0.000 2.589 16 T HA 0.164 4.514 4.350 -0.000 0.000 0.342 16 T C 0.783 175.587 174.700 0.173 0.000 1.044 16 T CA -0.396 61.811 62.100 0.179 0.000 1.020 16 T CB 0.331 69.296 68.868 0.162 0.000 1.070 16 T HN 0.623 nan 8.240 nan 0.000 0.524 17 S N 0.045 115.774 115.700 0.048 0.000 2.687 17 S HA 0.337 4.806 4.470 -0.000 0.000 0.283 17 S C 0.110 174.497 174.600 -0.354 0.000 1.170 17 S CA -0.947 57.219 58.200 -0.057 0.000 1.008 17 S CB 0.924 64.060 63.200 -0.107 0.000 1.026 17 S HN 0.638 nan 8.310 nan 0.000 0.541 18 K N 1.853 121.793 120.400 -0.767 0.000 2.477 18 K HA -0.020 4.299 4.320 -0.000 0.000 0.275 18 K C -0.931 174.999 176.600 -1.116 0.000 1.054 18 K CA 0.625 55.854 56.287 -1.764 0.000 1.135 18 K CB -0.215 31.531 32.500 -1.256 0.000 0.854 18 K HN 0.444 nan 8.250 nan 0.000 0.484 19 I N 7.485 127.277 120.570 -1.298 0.000 2.336 19 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 19 I C -1.943 173.925 176.117 -0.415 0.000 0.991 19 I CA -2.872 58.060 61.300 -0.613 0.000 1.227 19 I CB 1.630 39.393 38.000 -0.395 0.000 1.366 19 I HN 0.561 nan 8.210 nan 0.000 0.466 20 P HA -0.081 nan 4.420 nan 0.000 0.262 20 P C 0.998 178.270 177.300 -0.047 0.000 1.182 20 P CA -0.033 62.981 63.100 -0.143 0.000 0.761 20 P CB 0.503 32.137 31.700 -0.111 0.000 0.795 21 V N 1.489 121.407 119.914 0.007 0.000 2.809 21 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 21 V C 1.945 178.101 176.094 0.104 0.000 1.080 21 V CA 1.616 63.973 62.300 0.095 0.000 1.102 21 V CB -1.802 30.092 31.823 0.118 0.000 0.705 21 V HN 0.501 nan 8.190 nan 0.000 0.475 22 A N 1.307 124.158 122.820 0.051 0.000 1.908 22 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 22 A C 2.171 179.790 177.584 0.059 0.000 1.181 22 A CA 2.165 54.238 52.037 0.061 0.000 0.627 22 A CB -0.738 18.278 19.000 0.026 0.000 0.818 22 A HN 0.582 nan 8.150 nan 0.000 0.445 23 L N -0.617 120.627 121.223 0.037 0.000 2.450 23 L HA -0.018 4.322 4.340 -0.000 0.000 0.224 23 L C 0.266 177.173 176.870 0.061 0.000 1.149 23 L CA 0.071 54.932 54.840 0.036 0.000 0.816 23 L CB -0.577 41.487 42.059 0.007 0.000 0.932 23 L HN 0.291 nan 8.230 nan 0.000 0.449 24 L N 0.247 121.523 121.223 0.087 0.000 2.343 24 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 24 L C 0.900 177.827 176.870 0.095 0.000 1.056 24 L CA -0.213 54.694 54.840 0.112 0.000 0.804 24 L CB 1.635 43.785 42.059 0.150 0.000 1.203 24 L HN 0.039 nan 8.230 nan 0.000 0.440 25 I N -1.877 118.750 120.570 0.096 0.000 4.526 25 I HA 0.379 4.549 4.170 -0.000 0.000 0.330 25 I C -0.080 176.135 176.117 0.163 0.000 1.323 25 I CA -0.192 61.156 61.300 0.079 0.000 1.218 25 I CB 0.718 38.721 38.000 0.005 0.000 1.233 25 I HN 0.662 nan 8.210 nan 0.000 0.430 26 H N 0.802 119.914 119.070 0.069 0.000 3.005 26 H HA 0.503 5.059 4.556 -0.000 0.000 0.311 26 H C -1.974 173.458 175.328 0.173 0.000 1.366 26 H CA -0.727 55.368 56.048 0.078 0.000 1.210 26 H CB 1.550 31.316 29.762 0.007 0.000 1.894 26 H HN 0.171 nan 8.280 nan 0.000 0.520 27 Y N 1.611 121.583 120.300 -0.547 0.000 2.588 27 Y HA 0.583 5.133 4.550 -0.000 0.000 0.343 27 Y C -1.897 173.692 175.900 -0.518 0.000 1.065 27 Y CA -0.797 57.111 58.100 -0.320 0.000 1.038 27 Y CB 1.803 40.156 38.460 -0.177 0.000 1.297 27 Y HN 0.863 nan 8.280 nan 0.000 0.467 28 Q N 2.169 121.867 119.800 -0.171 0.000 2.352 28 Q HA 0.333 4.673 4.340 -0.000 0.000 0.270 28 Q C -1.990 174.036 176.000 0.044 0.000 1.006 28 Q CA -1.050 54.639 55.803 -0.189 0.000 0.880 28 Q CB 2.561 31.271 28.738 -0.047 0.000 1.392 28 Q HN 0.899 nan 8.270 nan 0.000 0.401 29 Q N 1.899 121.728 119.800 0.049 0.000 2.312 29 Q HA 0.329 4.669 4.340 -0.000 0.000 0.236 29 Q C -0.323 175.698 176.000 0.034 0.000 0.965 29 Q CA -0.715 55.127 55.803 0.065 0.000 0.894 29 Q CB 0.627 29.403 28.738 0.065 0.000 1.225 29 Q HN 0.725 nan 8.270 nan 0.000 0.478 30 N N 1.329 120.048 118.700 0.032 0.000 2.294 30 N HA -0.011 4.728 4.740 -0.000 0.000 0.248 30 N C -0.375 175.144 175.510 0.015 0.000 1.300 30 N CA -0.252 52.811 53.050 0.022 0.000 0.925 30 N CB 0.320 38.819 38.487 0.021 0.000 1.188 30 N HN 0.575 nan 8.380 nan 0.000 0.512 31 Q N -1.089 118.717 119.800 0.011 0.000 2.354 31 Q HA 0.280 4.620 4.340 -0.000 0.000 0.244 31 Q C 0.928 176.932 176.000 0.006 0.000 0.969 31 Q CA -0.170 55.638 55.803 0.007 0.000 0.885 31 Q CB 0.711 29.452 28.738 0.005 0.000 1.241 31 Q HN 0.804 nan 8.270 nan 0.000 0.461 32 A N 1.809 124.632 122.820 0.005 0.000 1.978 32 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 32 A C 1.866 179.452 177.584 0.003 0.000 1.170 32 A CA 2.033 54.072 52.037 0.004 0.000 0.636 32 A CB -0.460 18.542 19.000 0.002 0.000 0.810 32 A HN 0.751 nan 8.150 nan 0.000 0.448 33 S N -1.324 114.378 115.700 0.003 0.000 2.603 33 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 33 S C 1.470 176.072 174.600 0.004 0.000 0.972 33 S CA 0.877 59.079 58.200 0.003 0.000 0.935 33 S CB -1.157 62.045 63.200 0.003 0.000 0.769 33 S HN 0.576 nan 8.310 nan 0.000 0.536 34 c N 1.228 119.832 118.600 0.005 0.000 2.456 34 c HA 0.472 5.042 4.570 -0.000 0.000 0.279 34 c C 2.143 176.237 174.090 0.006 0.000 1.427 34 c CA 0.050 56.383 56.329 0.006 0.000 1.778 34 c CB -1.744 40.772 42.510 0.009 0.000 1.842 34 c HN 0.906 nan 8.230 nan 0.000 0.531 35 G N 0.471 109.274 108.800 0.005 0.000 2.669 35 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.250 35 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.250 35 G C 0.044 174.946 174.900 0.003 0.000 1.247 35 G CA 0.075 45.177 45.100 0.004 0.000 0.958 35 G HN 0.501 nan 8.290 nan 0.000 0.559 36 K N 1.690 122.092 120.400 0.003 0.000 2.550 36 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 36 K C 0.872 177.474 176.600 0.002 0.000 0.987 36 K CA 0.285 56.573 56.287 0.002 0.000 1.048 36 K CB 0.240 32.742 32.500 0.003 0.000 0.879 36 K HN 0.651 nan 8.250 nan 0.000 0.491 37 R N 2.061 122.560 120.500 -0.002 0.000 2.438 37 R HA 0.319 4.659 4.340 -0.000 0.000 0.287 37 R C -1.303 174.995 176.300 -0.003 0.000 1.077 37 R CA -0.120 55.979 56.100 -0.002 0.000 1.034 37 R CB 0.865 31.160 30.300 -0.009 0.000 0.993 37 R HN 0.638 nan 8.270 nan 0.000 0.459 38 A N 5.709 128.534 122.820 0.007 0.000 2.449 38 A HA 0.489 4.809 4.320 -0.000 0.000 0.302 38 A C -1.149 176.450 177.584 0.026 0.000 1.048 38 A CA -0.881 51.163 52.037 0.012 0.000 0.708 38 A CB 1.317 20.331 19.000 0.023 0.000 1.274 38 A HN 0.579 nan 8.150 nan 0.000 0.410 39 I N 2.652 123.235 120.570 0.021 0.000 2.321 39 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 39 I C -0.680 175.488 176.117 0.086 0.000 0.998 39 I CA -0.557 60.775 61.300 0.053 0.000 1.227 39 I CB 0.895 38.889 38.000 -0.010 0.000 1.368 39 I HN 0.421 nan 8.210 nan 0.000 0.466 40 I N 7.330 127.969 120.570 0.115 0.000 2.337 40 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 40 I C 0.217 176.448 176.117 0.190 0.000 1.046 40 I CA 0.167 61.549 61.300 0.137 0.000 1.324 40 I CB 0.387 38.456 38.000 0.114 0.000 1.409 40 I HN 0.274 nan 8.210 nan 0.000 0.494 41 L N 6.205 127.564 121.223 0.227 0.000 2.334 41 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 41 L C 0.068 177.116 176.870 0.296 0.000 1.036 41 L CA -0.589 54.413 54.840 0.269 0.000 0.807 41 L CB 1.557 43.788 42.059 0.288 0.000 1.231 41 L HN 0.568 nan 8.230 nan 0.000 0.438 42 E N 1.431 121.788 120.200 0.262 0.000 2.199 42 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 42 E C -0.625 176.076 176.600 0.167 0.000 0.882 42 E CA -0.628 55.893 56.400 0.203 0.000 0.759 42 E CB 1.604 31.381 29.700 0.129 0.000 1.148 42 E HN 0.668 nan 8.360 nan 0.000 0.412 43 T N 1.428 116.102 114.554 0.199 0.000 2.732 43 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 43 T C 1.165 175.859 174.700 -0.010 0.000 0.993 43 T CA -0.456 61.726 62.100 0.137 0.000 0.966 43 T CB 0.981 69.981 68.868 0.220 0.000 1.047 43 T HN 0.565 nan 8.240 nan 0.000 0.527 44 R N 0.280 120.779 120.500 -0.003 0.000 2.115 44 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 44 R C 2.196 178.485 176.300 -0.018 0.000 1.111 44 R CA 0.970 57.036 56.100 -0.056 0.000 0.976 44 R CB -0.172 30.139 30.300 0.017 0.000 0.870 44 R HN 0.629 nan 8.270 nan 0.000 0.445 45 Q N 0.102 119.959 119.800 0.095 0.000 2.444 45 Q HA -0.012 4.328 4.340 -0.000 0.000 0.206 45 Q C -0.209 175.977 176.000 0.309 0.000 0.948 45 Q CA 0.408 56.341 55.803 0.216 0.000 0.946 45 Q CB -0.250 28.576 28.738 0.147 0.000 1.027 45 Q HN 0.500 nan 8.270 nan 0.000 0.513 46 H N -0.900 118.210 119.070 0.067 0.000 2.969 46 H HA -0.120 4.436 4.556 -0.000 0.000 0.269 46 H C -0.364 174.976 175.328 0.021 0.000 1.230 46 H CA 0.485 56.559 56.048 0.044 0.000 1.123 46 H CB -1.236 28.536 29.762 0.017 0.000 1.289 46 H HN 0.269 nan 8.280 nan 0.000 0.364 47 R N 0.686 121.250 120.500 0.107 0.000 2.410 47 R HA 0.539 4.879 4.340 -0.000 0.000 0.288 47 R C 0.435 176.646 176.300 -0.149 0.000 1.051 47 R CA -0.466 55.601 56.100 -0.056 0.000 1.021 47 R CB 1.111 31.356 30.300 -0.092 0.000 1.032 47 R HN 0.062 nan 8.270 nan 0.000 0.481 48 L N 3.853 124.874 121.223 -0.337 0.000 2.295 48 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 48 L C -0.661 175.871 176.870 -0.564 0.000 1.035 48 L CA -0.386 54.309 54.840 -0.243 0.000 0.806 48 L CB 0.570 42.569 42.059 -0.099 0.000 1.214 48 L HN 0.443 nan 8.230 nan 0.000 0.426 49 F N 0.711 120.713 119.950 0.087 0.000 2.639 49 F HA 0.537 5.064 4.527 -0.000 0.000 0.339 49 F C -0.009 175.846 175.800 0.091 0.000 1.071 49 F CA -0.803 57.252 58.000 0.092 0.000 0.994 49 F CB 1.512 40.582 39.000 0.116 0.000 1.341 49 F HN 0.308 nan 8.300 nan 0.000 0.498 50 c N 1.987 120.757 118.600 0.283 0.000 2.322 50 c HA 0.895 5.465 4.570 -0.000 0.000 0.324 50 c C -0.363 173.826 174.090 0.164 0.000 1.284 50 c CA -0.280 56.152 56.329 0.172 0.000 1.606 50 c CB -0.657 41.925 42.510 0.120 0.000 2.251 50 c HN 0.806 nan 8.230 nan 0.000 0.502 51 A N 4.387 127.256 122.820 0.082 0.000 2.371 51 A HA 0.585 4.905 4.320 -0.000 0.000 0.311 51 A C -0.864 176.674 177.584 -0.076 0.000 1.068 51 A CA -0.311 51.721 52.037 -0.008 0.000 0.744 51 A CB 0.860 19.767 19.000 -0.155 0.000 1.239 51 A HN 0.830 nan 8.150 nan 0.000 0.435 52 D N 3.667 124.017 120.400 -0.083 0.000 2.338 52 D HA 0.227 4.866 4.640 -0.000 0.000 0.255 52 D C -1.290 174.899 176.300 -0.185 0.000 1.237 52 D CA -1.665 52.281 54.000 -0.090 0.000 0.883 52 D CB 1.267 42.046 40.800 -0.036 0.000 1.087 52 D HN 0.243 nan 8.370 nan 0.000 0.485 53 P HA -0.094 nan 4.420 nan 0.000 0.226 53 P C 0.735 177.934 177.300 -0.168 0.000 1.153 53 P CA 0.616 63.602 63.100 -0.190 0.000 0.777 53 P CB 0.383 32.010 31.700 -0.122 0.000 0.794 54 K N 0.072 120.401 120.400 -0.119 0.000 2.280 54 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 54 K C 0.837 177.377 176.600 -0.101 0.000 1.047 54 K CA 0.614 56.848 56.287 -0.087 0.000 0.942 54 K CB -0.099 32.370 32.500 -0.050 0.000 0.739 54 K HN 0.396 nan 8.250 nan 0.000 0.457 55 E N 1.121 121.225 120.200 -0.161 0.000 2.316 55 E HA -0.048 4.302 4.350 -0.000 0.000 0.275 55 E C 0.580 177.062 176.600 -0.198 0.000 1.029 55 E CA -0.247 56.061 56.400 -0.153 0.000 0.871 55 E CB 1.309 30.884 29.700 -0.207 0.000 1.022 55 E HN 0.020 nan 8.360 nan 0.000 0.418 56 Q N 4.577 124.345 119.800 -0.054 0.000 2.096 56 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 56 Q C 1.733 177.718 176.000 -0.026 0.000 0.982 56 Q CA 1.935 57.717 55.803 -0.035 0.000 0.850 56 Q CB -0.133 28.619 28.738 0.024 0.000 0.901 56 Q HN 0.853 nan 8.270 nan 0.000 0.422 57 W N -0.790 120.481 121.300 -0.047 0.000 2.350 57 W HA -0.123 4.537 4.660 -0.000 0.000 0.289 57 W C 1.138 177.617 176.519 -0.067 0.000 1.215 57 W CA 1.113 58.425 57.345 -0.055 0.000 1.236 57 W CB -0.675 28.754 29.460 -0.052 0.000 1.130 57 W HN 0.015 nan 8.180 nan 0.000 0.541 58 V N 2.282 121.654 119.914 -0.903 0.000 2.323 58 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 58 V C 2.686 178.502 176.094 -0.464 0.000 1.041 58 V CA 2.352 64.093 62.300 -0.932 0.000 1.025 58 V CB -0.911 30.330 31.823 -0.971 0.000 0.656 58 V HN 0.058 nan 8.190 nan 0.000 0.451 59 K N 0.062 120.263 120.400 -0.332 0.000 2.063 59 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 59 K C 1.921 178.419 176.600 -0.169 0.000 1.048 59 K CA 1.882 58.034 56.287 -0.226 0.000 0.928 59 K CB -0.363 32.047 32.500 -0.150 0.000 0.713 59 K HN 0.440 nan 8.250 nan 0.000 0.442 60 D N 0.597 120.935 120.400 -0.103 0.000 2.097 60 D HA -0.142 4.497 4.640 -0.000 0.000 0.195 60 D C 1.872 178.165 176.300 -0.011 0.000 0.989 60 D CA 1.439 55.421 54.000 -0.031 0.000 0.827 60 D CB -0.255 40.560 40.800 0.025 0.000 0.966 60 D HN 0.225 nan 8.370 nan 0.000 0.456 61 A N 0.683 123.488 122.820 -0.026 0.000 1.902 61 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 61 A C 2.282 179.797 177.584 -0.115 0.000 1.181 61 A CA 1.422 53.470 52.037 0.019 0.000 0.623 61 A CB -0.542 18.500 19.000 0.069 0.000 0.818 61 A HN 0.158 nan 8.150 nan 0.000 0.443 62 M N -0.788 118.580 119.600 -0.387 0.000 2.117 62 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 62 M C 2.365 178.507 176.300 -0.264 0.000 1.065 62 M CA 1.285 56.136 55.300 -0.748 0.000 1.114 62 M CB -0.536 31.368 32.600 -1.159 0.000 1.361 62 M HN 0.390 nan 8.290 nan 0.000 0.408 63 Q N -0.468 119.249 119.800 -0.138 0.000 2.084 63 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 63 Q C 1.990 178.022 176.000 0.054 0.000 0.978 63 Q CA 1.854 57.644 55.803 -0.022 0.000 0.844 63 Q CB -0.795 27.937 28.738 -0.010 0.000 0.898 63 Q HN 0.604 nan 8.270 nan 0.000 0.426 64 H N 0.882 119.934 119.070 -0.031 0.000 2.293 64 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 64 H C 1.851 177.195 175.328 0.027 0.000 1.082 64 H CA 1.294 57.342 56.048 0.001 0.000 1.308 64 H CB -0.255 29.510 29.762 0.006 0.000 1.375 64 H HN 0.047 nan 8.280 nan 0.000 0.495 65 L N 1.019 122.194 121.223 -0.080 0.000 2.013 65 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 65 L C 1.972 178.839 176.870 -0.005 0.000 1.073 65 L CA 1.909 56.709 54.840 -0.066 0.000 0.753 65 L CB -1.099 41.039 42.059 0.132 0.000 0.890 65 L HN 0.403 nan 8.230 nan 0.000 0.432 66 D N -0.619 119.828 120.400 0.078 0.000 2.149 66 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 66 D C 1.454 177.760 176.300 0.009 0.000 0.990 66 D CA 0.745 54.788 54.000 0.072 0.000 0.839 66 D CB -0.157 40.700 40.800 0.095 0.000 0.948 66 D HN 0.206 nan 8.370 nan 0.000 0.460 67 R N 1.040 121.531 120.500 -0.015 0.000 4.559 67 R HA 0.095 4.434 4.340 -0.000 0.000 0.177 67 R C -0.088 176.178 176.300 -0.058 0.000 1.875 67 R CA 0.375 56.466 56.100 -0.014 0.000 1.509 67 R CB -0.226 30.096 30.300 0.037 0.000 1.395 67 R HN 0.174 nan 8.270 nan 0.000 0.830 68 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 68 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 68 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 68 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 68 Q HN 0.000 nan 8.270 nan 0.000 0.481