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 3kfd_1_J DATA FIRST_RESID 9 DATA SEQUENCE ALQcFCHLCT KDNFTcVTDG LcFVSVTETT XXVIHNSMcI AEIDLIPRDR DATA SEQUENCE PFVcAPSSXX XXVTTTYccN QDHcNK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.000 9 A C 0.000 177.579 177.584 -0.009 0.000 0.000 9 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 9 A CB 0.000 19.001 19.000 0.002 0.000 0.000 10 L N 1.043 122.258 121.223 -0.014 0.000 2.554 10 L HA 0.296 4.635 4.340 -0.000 0.000 0.293 10 L C 0.312 177.155 176.870 -0.045 0.000 1.252 10 L CA 1.574 56.400 54.840 -0.024 0.000 0.862 10 L CB 0.299 42.343 42.059 -0.024 0.000 1.113 10 L HN 0.449 nan 8.230 nan 0.000 0.510 11 Q N 3.878 123.630 119.800 -0.080 0.000 2.337 11 Q HA 0.420 4.760 4.340 -0.000 0.000 0.260 11 Q C -1.451 174.371 176.000 -0.297 0.000 0.982 11 Q CA -0.665 55.049 55.803 -0.150 0.000 0.734 11 Q CB 1.068 29.734 28.738 -0.120 0.000 1.272 11 Q HN 0.870 nan 8.270 nan 0.000 0.461 12 c N 1.900 120.369 118.600 -0.219 0.000 2.423 12 c HA 0.579 5.149 4.570 -0.000 0.000 0.378 12 c C -0.215 173.804 174.090 -0.119 0.000 1.244 12 c CA -0.838 55.388 56.329 -0.172 0.000 1.978 12 c CB 0.554 43.032 42.510 -0.053 0.000 2.252 12 c HN 0.863 nan 8.230 nan 0.000 0.526 13 F N 1.210 121.100 119.950 -0.101 0.000 2.404 13 F HA 0.548 5.075 4.527 -0.000 0.000 0.345 13 F C 0.105 175.934 175.800 0.047 0.000 1.110 13 F CA -0.226 57.795 58.000 0.034 0.000 1.130 13 F CB 0.533 39.575 39.000 0.070 0.000 1.129 13 F HN 0.772 nan 8.300 nan 0.000 0.500 14 C N 6.892 125.902 119.300 -0.484 0.000 2.686 14 C HA 0.421 4.881 4.460 -0.000 0.000 0.318 14 C C 0.668 175.512 174.990 -0.244 0.000 1.160 14 C CA -0.289 58.618 59.018 -0.185 0.000 1.396 14 C CB 0.161 27.877 27.740 -0.040 0.000 1.924 14 C HN 1.101 nan 8.230 nan 0.000 0.471 15 H N 3.298 122.266 119.070 -0.171 0.000 2.451 15 H HA 0.234 4.790 4.556 -0.000 0.000 0.294 15 H C 1.201 176.622 175.328 0.154 0.000 1.028 15 H CA 0.710 56.697 56.048 -0.101 0.000 1.349 15 H CB -0.037 29.701 29.762 -0.041 0.000 1.444 15 H HN 0.569 nan 8.280 nan 0.000 0.538 16 L N 1.052 122.104 121.223 -0.285 0.000 2.456 16 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 16 L C 0.532 177.380 176.870 -0.037 0.000 1.148 16 L CA 0.030 54.733 54.840 -0.228 0.000 0.825 16 L CB -0.241 41.690 42.059 -0.213 0.000 0.937 16 L HN 0.487 nan 8.230 nan 0.000 0.450 17 C N 0.903 120.223 119.300 0.033 0.000 3.025 17 C HA 0.104 4.563 4.460 -0.000 0.000 0.547 17 C C 2.147 177.053 174.990 -0.139 0.000 1.058 17 C CA -0.326 58.677 59.018 -0.025 0.000 1.164 17 C CB -1.816 25.908 27.740 -0.026 0.000 1.405 17 C HN 0.517 nan 8.230 nan 0.000 0.610 18 T N 0.361 114.797 114.554 -0.196 0.000 2.474 18 T HA -0.204 4.146 4.350 -0.000 0.000 0.254 18 T C 1.285 175.649 174.700 -0.560 0.000 1.191 18 T CA 1.082 62.881 62.100 -0.502 0.000 1.231 18 T CB -0.127 68.609 68.868 -0.220 0.000 0.865 18 T HN 0.363 nan 8.240 nan 0.000 0.398 19 K N 2.543 122.764 120.400 -0.299 0.000 2.878 19 K HA 0.154 4.474 4.320 -0.000 0.000 0.242 19 K C -0.582 175.907 176.600 -0.184 0.000 0.985 19 K CA 0.217 56.369 56.287 -0.226 0.000 1.168 19 K CB -0.574 31.843 32.500 -0.140 0.000 0.993 19 K HN 0.577 nan 8.250 nan 0.000 0.476 20 D N -0.420 119.847 120.400 -0.222 0.000 2.895 20 D HA 0.152 4.792 4.640 -0.000 0.000 0.350 20 D C -0.517 175.709 176.300 -0.122 0.000 1.389 20 D CA -0.294 53.624 54.000 -0.137 0.000 0.812 20 D CB 0.283 41.023 40.800 -0.100 0.000 1.164 20 D HN -0.000 nan 8.370 nan 0.000 0.455 21 N N 0.167 118.775 118.700 -0.153 0.000 2.900 21 N HA -0.283 4.457 4.740 -0.000 0.000 0.240 21 N C 0.249 175.770 175.510 0.019 0.000 0.953 21 N CA 0.906 53.920 53.050 -0.060 0.000 0.950 21 N CB -1.513 36.984 38.487 0.017 0.000 1.102 21 N HN 0.488 nan 8.380 nan 0.000 0.593 22 F N -0.472 119.418 119.950 -0.101 0.000 3.018 22 F HA -0.275 4.252 4.527 -0.000 0.000 0.287 22 F C 0.808 176.389 175.800 -0.365 0.000 0.813 22 F CA 1.078 58.931 58.000 -0.245 0.000 1.209 22 F CB -1.622 37.237 39.000 -0.235 0.000 1.321 22 F HN 0.411 nan 8.300 nan 0.000 0.477 23 T N -1.960 112.581 114.554 -0.021 0.000 2.883 23 T HA 0.772 5.122 4.350 -0.000 0.000 0.296 23 T C -0.428 174.248 174.700 -0.040 0.000 1.117 23 T CA -0.190 61.891 62.100 -0.031 0.000 1.006 23 T CB 2.727 71.661 68.868 0.111 0.000 1.191 23 T HN 0.629 nan 8.240 nan 0.000 0.508 24 c N 0.870 119.437 118.600 -0.055 0.000 2.985 24 c HA 0.886 5.456 4.570 -0.000 0.000 0.314 24 c C -0.217 173.842 174.090 -0.052 0.000 1.215 24 c CA -0.782 55.521 56.329 -0.044 0.000 1.414 24 c CB 0.690 43.179 42.510 -0.035 0.000 1.842 24 c HN 1.209 nan 8.230 nan 0.000 0.477 25 V N 0.269 120.160 119.914 -0.038 0.000 2.370 25 V HA 0.767 4.887 4.120 -0.000 0.000 0.279 25 V C 0.019 176.094 176.094 -0.031 0.000 1.029 25 V CA 0.206 62.483 62.300 -0.037 0.000 0.870 25 V CB 0.718 32.526 31.823 -0.024 0.000 0.984 25 V HN 1.148 nan 8.190 nan 0.000 0.451 26 T N 2.441 116.976 114.554 -0.033 0.000 2.926 26 T HA 0.501 4.851 4.350 -0.000 0.000 0.289 26 T C 0.381 175.067 174.700 -0.023 0.000 1.054 26 T CA 0.272 62.355 62.100 -0.027 0.000 1.015 26 T CB 1.834 70.685 68.868 -0.028 0.000 1.167 26 T HN 1.024 nan 8.240 nan 0.000 0.526 27 D N -0.054 120.333 120.400 -0.021 0.000 2.369 27 D HA 0.290 4.930 4.640 -0.000 0.000 0.211 27 D C 1.176 177.465 176.300 -0.018 0.000 1.077 27 D CA -0.164 53.826 54.000 -0.017 0.000 0.842 27 D CB 0.319 41.109 40.800 -0.015 0.000 0.947 27 D HN 0.523 nan 8.370 nan 0.000 0.509 28 G N 0.102 108.888 108.800 -0.023 0.000 2.727 28 G HA2 0.581 4.541 3.960 -0.000 0.000 0.212 28 G HA3 0.581 4.541 3.960 -0.000 0.000 0.212 28 G C -0.179 174.709 174.900 -0.019 0.000 2.076 28 G CA -0.358 44.728 45.100 -0.024 0.000 0.744 28 G HN 0.143 nan 8.290 nan 0.000 0.775 29 L N -1.072 120.138 121.223 -0.020 0.000 2.397 29 L HA 0.492 4.832 4.340 -0.000 0.000 0.251 29 L C -0.943 175.923 176.870 -0.006 0.000 1.064 29 L CA -1.079 53.754 54.840 -0.012 0.000 0.859 29 L CB 2.349 44.406 42.059 -0.004 0.000 1.468 29 L HN 0.288 nan 8.230 nan 0.000 0.411 30 c N 0.520 119.111 118.600 -0.014 0.000 2.364 30 c HA 0.640 5.210 4.570 -0.000 0.000 0.356 30 c C -0.380 173.711 174.090 0.001 0.000 1.201 30 c CA -0.459 55.861 56.329 -0.015 0.000 2.227 30 c CB 0.769 43.246 42.510 -0.055 0.000 2.387 30 c HN 0.508 nan 8.230 nan 0.000 0.546 31 F N 1.861 121.718 119.950 -0.155 0.000 2.569 31 F HA 0.711 5.238 4.527 -0.000 0.000 0.312 31 F C -0.750 174.936 175.800 -0.191 0.000 1.109 31 F CA -0.549 57.339 58.000 -0.188 0.000 0.919 31 F CB 1.429 40.358 39.000 -0.118 0.000 1.211 31 F HN 0.465 nan 8.300 nan 0.000 0.446 32 V N 2.528 121.789 119.914 -1.087 0.000 2.668 32 V HA 0.796 4.916 4.120 -0.000 0.000 0.304 32 V C -0.969 174.600 176.094 -0.876 0.000 1.071 32 V CA -0.654 61.182 62.300 -0.774 0.000 0.894 32 V CB 0.966 32.479 31.823 -0.517 0.000 1.008 32 V HN 0.911 nan 8.190 nan 0.000 0.425 33 S N 2.576 117.976 115.700 -0.501 0.000 2.594 33 S HA 0.859 5.328 4.470 -0.000 0.000 0.296 33 S C -0.898 173.691 174.600 -0.017 0.000 1.124 33 S CA -0.727 57.333 58.200 -0.234 0.000 1.011 33 S CB 1.757 64.950 63.200 -0.012 0.000 1.016 33 S HN 0.931 nan 8.310 nan 0.000 0.485 34 V N 2.623 122.553 119.914 0.027 0.000 2.417 34 V HA 0.697 4.817 4.120 -0.000 0.000 0.291 34 V C 0.302 176.425 176.094 0.048 0.000 1.024 34 V CA -0.408 61.944 62.300 0.088 0.000 0.861 34 V CB 1.518 33.405 31.823 0.106 0.000 0.985 34 V HN 1.015 nan 8.190 nan 0.000 0.436 35 T N 3.132 117.705 114.554 0.032 0.000 2.856 35 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 35 T C -0.564 174.133 174.700 -0.005 0.000 1.008 35 T CA -0.488 61.625 62.100 0.022 0.000 0.997 35 T CB 1.555 70.444 68.868 0.036 0.000 0.992 35 T HN 0.846 nan 8.240 nan 0.000 0.454 36 E N 2.211 122.411 120.200 -0.001 0.000 2.259 36 E HA 0.387 4.736 4.350 -0.000 0.000 0.281 36 E C 0.861 177.455 176.600 -0.009 0.000 1.037 36 E CA -0.066 56.328 56.400 -0.011 0.000 0.854 36 E CB 0.811 30.508 29.700 -0.005 0.000 1.051 36 E HN 0.773 nan 8.360 nan 0.000 0.409 37 T N 0.970 115.513 114.554 -0.018 0.000 3.274 37 T HA 0.397 4.747 4.350 -0.000 0.000 0.186 37 T C 0.372 175.066 174.700 -0.009 0.000 0.799 37 T CA 0.128 62.221 62.100 -0.011 0.000 1.611 37 T CB 0.251 69.109 68.868 -0.017 0.000 2.155 37 T HN 0.470 nan 8.240 nan 0.000 0.427 42 I N 6.623 127.092 120.570 -0.169 0.000 2.371 42 I HA 0.473 4.643 4.170 -0.000 0.000 0.282 42 I C -0.709 175.381 176.117 -0.045 0.000 1.031 42 I CA -0.432 60.809 61.300 -0.098 0.000 1.180 42 I CB 1.072 39.066 38.000 -0.010 0.000 1.336 42 I HN 0.797 nan 8.210 nan 0.000 0.467 43 H N 4.764 123.805 119.070 -0.048 0.000 2.727 43 H HA 0.454 5.010 4.556 -0.000 0.000 0.330 43 H C -0.968 174.261 175.328 -0.165 0.000 0.986 43 H CA -1.584 54.415 56.048 -0.081 0.000 1.251 43 H CB 0.480 30.192 29.762 -0.083 0.000 1.493 43 H HN 0.511 nan 8.280 nan 0.000 0.515 44 N N 2.390 121.057 118.700 -0.054 0.000 2.430 44 N HA 0.430 5.170 4.740 -0.000 0.000 0.298 44 N C -1.007 174.401 175.510 -0.169 0.000 1.130 44 N CA -0.492 52.334 53.050 -0.372 0.000 0.894 44 N CB 1.928 40.213 38.487 -0.335 0.000 1.209 44 N HN 0.694 nan 8.380 nan 0.000 0.503 45 S N 0.572 116.188 115.700 -0.140 0.000 2.542 45 S HA 0.805 5.275 4.470 -0.000 0.000 0.293 45 S C 0.004 174.716 174.600 0.187 0.000 1.089 45 S CA -0.872 57.373 58.200 0.075 0.000 0.961 45 S CB 1.534 64.816 63.200 0.137 0.000 1.062 45 S HN 0.832 nan 8.310 nan 0.000 0.483 46 M N -0.287 119.437 119.600 0.208 0.000 2.813 46 M HA 0.734 5.214 4.480 -0.000 0.000 0.270 46 M C -1.838 174.522 176.300 0.101 0.000 1.267 46 M CA -0.879 54.513 55.300 0.152 0.000 0.822 46 M CB 1.356 34.040 32.600 0.140 0.000 1.671 46 M HN 0.580 nan 8.290 nan 0.000 0.468 47 c N 2.348 120.972 118.600 0.040 0.000 2.382 47 c HA 0.815 5.385 4.570 -0.000 0.000 0.327 47 c C -0.081 173.996 174.090 -0.022 0.000 1.250 47 c CA -0.717 55.616 56.329 0.007 0.000 1.707 47 c CB 0.514 43.016 42.510 -0.013 0.000 2.272 47 c HN 0.750 nan 8.230 nan 0.000 0.506 48 I N 0.754 121.302 120.570 -0.037 0.000 2.411 48 I HA 0.706 4.876 4.170 -0.000 0.000 0.284 48 I C 0.314 176.395 176.117 -0.060 0.000 1.012 48 I CA -0.362 60.894 61.300 -0.074 0.000 1.119 48 I CB 0.975 38.895 38.000 -0.133 0.000 1.261 48 I HN 0.651 nan 8.210 nan 0.000 0.448 49 A N 4.383 127.171 122.820 -0.054 0.000 2.466 49 A HA 0.072 4.392 4.320 -0.000 0.000 0.238 49 A C 1.225 178.781 177.584 -0.047 0.000 1.074 49 A CA 0.054 52.065 52.037 -0.042 0.000 0.774 49 A CB 0.382 19.361 19.000 -0.035 0.000 1.015 49 A HN 0.963 nan 8.150 nan 0.000 0.498 50 E N 1.169 121.347 120.200 -0.036 0.000 2.160 50 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 50 E C 1.566 178.147 176.600 -0.033 0.000 0.991 50 E CA 1.529 57.909 56.400 -0.034 0.000 0.810 50 E CB -0.302 29.385 29.700 -0.022 0.000 0.742 50 E HN 0.779 nan 8.360 nan 0.000 0.466 51 I N -1.053 119.501 120.570 -0.028 0.000 2.567 51 I HA -0.155 4.015 4.170 -0.000 0.000 0.257 51 I C 0.783 176.885 176.117 -0.026 0.000 1.184 51 I CA 1.501 62.788 61.300 -0.021 0.000 1.451 51 I CB 0.058 38.048 38.000 -0.016 0.000 1.089 51 I HN -0.087 nan 8.210 nan 0.000 0.441 52 D N 1.343 121.716 120.400 -0.046 0.000 2.402 52 D HA 0.304 4.943 4.640 -0.000 0.000 0.216 52 D C 0.282 176.512 176.300 -0.116 0.000 1.128 52 D CA 0.048 54.009 54.000 -0.065 0.000 0.833 52 D CB 0.472 41.228 40.800 -0.075 0.000 0.971 52 D HN 0.364 nan 8.370 nan 0.000 0.503 53 L N 2.156 123.321 121.223 -0.096 0.000 2.295 53 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 53 L C -0.270 176.558 176.870 -0.071 0.000 1.079 53 L CA 0.007 54.776 54.840 -0.119 0.000 0.830 53 L CB 0.891 42.903 42.059 -0.079 0.000 1.200 53 L HN -0.226 nan 8.230 nan 0.000 0.438 54 I N 4.896 125.415 120.570 -0.085 0.000 2.497 54 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 54 I C -2.459 173.755 176.117 0.162 0.000 1.060 54 I CA -1.923 59.412 61.300 0.059 0.000 1.071 54 I CB 1.757 39.850 38.000 0.155 0.000 1.216 54 I HN 0.255 nan 8.210 nan 0.000 0.442 55 P HA 0.419 nan 4.420 nan 0.000 0.279 55 P C 0.670 177.985 177.300 0.025 0.000 1.252 55 P CA -0.619 62.518 63.100 0.061 0.000 0.811 55 P CB 1.437 33.174 31.700 0.061 0.000 1.035 56 R N 1.382 121.890 120.500 0.014 0.000 2.083 56 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 56 R C 1.286 177.591 176.300 0.008 0.000 1.137 56 R CA 1.969 58.070 56.100 0.002 0.000 0.951 56 R CB -1.506 28.795 30.300 0.002 0.000 0.851 56 R HN 0.409 nan 8.270 nan 0.000 0.434 57 D N -0.188 120.222 120.400 0.016 0.000 2.190 57 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 57 D C 0.347 176.661 176.300 0.024 0.000 0.992 57 D CA 1.240 55.251 54.000 0.019 0.000 0.854 57 D CB 0.054 40.866 40.800 0.021 0.000 0.936 57 D HN 0.196 nan 8.370 nan 0.000 0.462 58 R N 0.108 120.626 120.500 0.029 0.000 3.107 58 R HA 0.137 4.476 4.340 -0.000 0.000 0.224 58 R C -2.962 173.365 176.300 0.045 0.000 1.734 58 R CA -1.008 55.115 56.100 0.038 0.000 1.303 58 R CB 1.248 31.576 30.300 0.047 0.000 1.570 58 R HN -0.165 nan 8.270 nan 0.000 0.606 59 P HA -0.005 nan 4.420 nan 0.000 0.267 59 P C 0.601 177.866 177.300 -0.058 0.000 1.205 59 P CA -0.093 62.967 63.100 -0.067 0.000 0.765 59 P CB 0.165 31.784 31.700 -0.135 0.000 0.828 60 F N 2.413 122.371 119.950 0.013 0.000 2.365 60 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 60 F C 1.430 177.242 175.800 0.021 0.000 1.090 60 F CA 0.637 58.648 58.000 0.018 0.000 1.408 60 F CB -1.626 37.379 39.000 0.008 0.000 1.060 60 F HN -0.033 nan 8.300 nan 0.000 0.534 61 V N -0.403 119.075 119.914 -0.726 0.000 2.626 61 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 61 V C 2.066 178.099 176.094 -0.102 0.000 1.067 61 V CA 1.569 63.576 62.300 -0.489 0.000 1.081 61 V CB -1.115 30.318 31.823 -0.651 0.000 0.686 61 V HN 0.653 nan 8.190 nan 0.000 0.468 62 c N 0.115 118.699 118.600 -0.026 0.000 2.799 62 c HA 0.576 5.146 4.570 -0.000 0.000 0.267 62 c C 1.530 175.701 174.090 0.135 0.000 1.257 62 c CA -0.300 56.103 56.329 0.122 0.000 1.702 62 c CB -0.981 41.576 42.510 0.078 0.000 1.934 62 c HN 0.471 nan 8.230 nan 0.000 0.594 63 A N 3.009 125.902 122.820 0.121 0.000 2.880 63 A HA 0.498 4.818 4.320 -0.000 0.000 0.328 63 A C -2.048 175.625 177.584 0.147 0.000 1.440 63 A CA -0.851 51.262 52.037 0.127 0.000 1.068 63 A CB -0.365 18.707 19.000 0.119 0.000 1.163 63 A HN 0.382 nan 8.150 nan 0.000 0.510 64 P HA 0.026 nan 4.420 nan 0.000 0.267 64 P C 0.435 177.809 177.300 0.123 0.000 1.195 64 P CA 0.449 63.643 63.100 0.156 0.000 0.773 64 P CB 0.686 32.467 31.700 0.133 0.000 0.837 65 S N 0.717 116.489 115.700 0.120 0.000 2.677 65 S HA 0.439 4.909 4.470 -0.000 0.000 0.290 65 S C 0.509 175.152 174.600 0.072 0.000 1.124 65 S CA -0.671 57.583 58.200 0.089 0.000 1.017 65 S CB 0.132 63.382 63.200 0.085 0.000 1.215 65 S HN 0.446 nan 8.310 nan 0.000 0.524 72 T N 1.251 115.828 114.554 0.039 0.000 2.901 72 T HA 0.849 5.199 4.350 -0.000 0.000 0.293 72 T C -0.402 174.325 174.700 0.045 0.000 1.084 72 T CA 0.394 62.523 62.100 0.048 0.000 1.008 72 T CB 2.200 71.110 68.868 0.069 0.000 1.170 72 T HN 0.813 nan 8.240 nan 0.000 0.509 73 T N 0.159 114.739 114.554 0.042 0.000 3.160 73 T HA 0.504 4.853 4.350 -0.000 0.000 0.346 73 T C -0.137 174.576 174.700 0.022 0.000 1.027 73 T CA -0.692 61.430 62.100 0.037 0.000 1.287 73 T CB 0.188 69.073 68.868 0.028 0.000 0.997 73 T HN 0.791 nan 8.240 nan 0.000 0.518 74 T N 1.034 115.602 114.554 0.024 0.000 2.943 74 T HA 0.813 5.163 4.350 -0.000 0.000 0.284 74 T C -0.714 174.000 174.700 0.024 0.000 1.015 74 T CA -0.788 61.253 62.100 -0.097 0.000 1.042 74 T CB 1.586 70.446 68.868 -0.014 0.000 1.055 74 T HN 1.107 nan 8.240 nan 0.000 0.500 75 Y N -1.042 119.093 120.300 -0.275 0.000 2.573 75 Y HA 0.618 5.168 4.550 -0.000 0.000 0.328 75 Y C -1.521 174.298 175.900 -0.136 0.000 1.170 75 Y CA -1.632 56.389 58.100 -0.132 0.000 1.078 75 Y CB 0.390 38.791 38.460 -0.099 0.000 1.341 75 Y HN 0.910 nan 8.280 nan 0.000 0.459 76 c N 2.450 121.000 118.600 -0.084 0.000 2.399 76 c HA 0.917 5.487 4.570 -0.000 0.000 0.348 76 c C -0.195 173.866 174.090 -0.049 0.000 1.183 76 c CA -0.524 55.721 56.329 -0.141 0.000 2.023 76 c CB 0.479 43.009 42.510 0.034 0.000 2.361 76 c HN 1.094 nan 8.230 nan 0.000 0.521 77 c N 1.773 120.324 118.600 -0.082 0.000 3.082 77 c HA 0.622 5.192 4.570 -0.000 0.000 0.324 77 c C -0.121 173.972 174.090 0.005 0.000 1.210 77 c CA -0.656 55.688 56.329 0.025 0.000 1.366 77 c CB 1.208 43.763 42.510 0.074 0.000 1.756 77 c HN 0.890 nan 8.230 nan 0.000 0.485 78 N N 0.262 118.978 118.700 0.026 0.000 2.328 78 N HA 0.149 4.889 4.740 -0.000 0.000 0.247 78 N C -0.362 175.157 175.510 0.015 0.000 1.165 78 N CA -0.067 52.991 53.050 0.013 0.000 0.873 78 N CB 0.169 38.666 38.487 0.016 0.000 1.125 78 N HN 0.884 nan 8.380 nan 0.000 0.513 79 Q N 0.171 119.983 119.800 0.020 0.000 2.342 79 Q HA 0.252 4.592 4.340 -0.000 0.000 0.267 79 Q C -1.205 174.808 176.000 0.023 0.000 1.038 79 Q CA -0.867 54.952 55.803 0.027 0.000 0.832 79 Q CB 1.740 30.502 28.738 0.040 0.000 1.323 79 Q HN 0.134 nan 8.270 nan 0.000 0.448 80 D N 1.689 122.107 120.400 0.030 0.000 2.629 80 D HA -0.077 4.563 4.640 -0.000 0.000 0.228 80 D C -0.435 175.926 176.300 0.102 0.000 1.127 80 D CA 1.224 55.241 54.000 0.030 0.000 0.855 80 D CB 0.133 41.001 40.800 0.113 0.000 1.180 80 D HN 0.506 nan 8.370 nan 0.000 0.484 81 H N -0.179 118.926 119.070 0.060 0.000 2.557 81 H HA -0.218 4.337 4.556 -0.000 0.000 0.319 81 H C 1.235 176.577 175.328 0.024 0.000 1.102 81 H CA 0.700 56.792 56.048 0.074 0.000 1.126 81 H CB -1.500 28.311 29.762 0.082 0.000 1.498 81 H HN 0.543 nan 8.280 nan 0.000 0.411 82 c N -2.580 116.063 118.600 0.071 0.000 2.697 82 c HA 0.185 4.755 4.570 -0.000 0.000 0.267 82 c C 1.035 175.120 174.090 -0.008 0.000 1.278 82 c CA -0.672 55.684 56.329 0.045 0.000 1.708 82 c CB -0.820 41.720 42.510 0.049 0.000 1.860 82 c HN 0.480 nan 8.230 nan 0.000 0.589 83 N N 2.684 121.364 118.700 -0.033 0.000 3.193 83 N HA 0.174 4.914 4.740 -0.000 0.000 0.312 83 N C 0.071 175.461 175.510 -0.200 0.000 1.261 83 N CA 0.478 53.459 53.050 -0.114 0.000 1.208 83 N CB -0.408 38.083 38.487 0.006 0.000 1.471 83 N HN 0.702 nan 8.380 nan 0.000 0.548 84 K N 0.000 120.316 120.400 -0.139 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.180 56.287 -0.178 0.000 0.838 84 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543