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_K DATA FIRST_RESID 9 DATA SEQUENCE ALQcFCHLCT KDNFTcVTDG LcFVSVTXXX DKVIHNSMcI AEIDLIPRDR DATA SEQUENCE PFVcAXXXXX XXXTTTYccN QDHcNKI 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 0.000 177.597 177.584 0.021 0.000 0.000 9 A CA 0.000 52.046 52.037 0.016 0.000 0.000 9 A CB 0.000 19.008 19.000 0.014 0.000 0.000 10 L N 0.453 121.688 121.223 0.020 0.000 2.603 10 L HA 0.591 4.931 4.340 -0.000 0.000 0.173 10 L C 0.362 177.247 176.870 0.026 0.000 1.087 10 L CA 1.348 56.203 54.840 0.025 0.000 1.011 10 L CB 0.264 42.334 42.059 0.020 0.000 1.695 10 L HN 0.570 nan 8.230 nan 0.000 0.494 11 Q N -0.493 119.318 119.800 0.018 0.000 2.676 11 Q HA 0.302 4.642 4.340 -0.000 0.000 0.223 11 Q C -1.919 174.016 176.000 -0.108 0.000 0.807 11 Q CA -0.365 55.434 55.803 -0.006 0.000 1.097 11 Q CB 0.469 29.256 28.738 0.082 0.000 1.602 11 Q HN 0.708 nan 8.270 nan 0.000 0.514 12 c N 1.881 120.395 118.600 -0.144 0.000 2.531 12 c HA 0.656 5.226 4.570 -0.000 0.000 0.369 12 c C -0.380 173.577 174.090 -0.220 0.000 1.258 12 c CA -0.624 55.619 56.329 -0.143 0.000 1.876 12 c CB 0.892 43.394 42.510 -0.012 0.000 2.256 12 c HN 0.854 nan 8.230 nan 0.000 0.510 13 F N 1.416 121.248 119.950 -0.198 0.000 2.405 13 F HA 0.530 5.057 4.527 -0.000 0.000 0.355 13 F C 0.181 176.013 175.800 0.054 0.000 1.121 13 F CA -0.334 57.622 58.000 -0.073 0.000 1.112 13 F CB 0.290 39.300 39.000 0.016 0.000 1.126 13 F HN 0.707 nan 8.300 nan 0.000 0.481 14 C N 6.967 125.996 119.300 -0.453 0.000 2.397 14 C HA 0.339 4.799 4.460 -0.000 0.000 0.343 14 C C 1.307 176.134 174.990 -0.271 0.000 1.188 14 C CA -0.297 58.583 59.018 -0.231 0.000 1.992 14 C CB 0.720 28.356 27.740 -0.173 0.000 2.358 14 C HN 1.046 nan 8.230 nan 0.000 0.518 15 H N 2.021 121.066 119.070 -0.042 0.000 2.460 15 H HA 0.160 4.716 4.556 -0.000 0.000 0.297 15 H C 1.127 176.497 175.328 0.071 0.000 1.023 15 H CA 0.967 57.103 56.048 0.146 0.000 1.321 15 H CB 0.191 30.092 29.762 0.231 0.000 1.455 15 H HN 0.695 nan 8.280 nan 0.000 0.539 16 L N 1.067 122.085 121.223 -0.341 0.000 2.591 16 L HA 0.077 4.417 4.340 -0.000 0.000 0.228 16 L C 0.934 177.570 176.870 -0.390 0.000 1.133 16 L CA -0.223 54.355 54.840 -0.437 0.000 0.880 16 L CB 0.180 42.076 42.059 -0.273 0.000 1.033 16 L HN 0.277 nan 8.230 nan 0.000 0.450 17 C N 0.916 119.967 119.300 -0.415 0.000 3.506 17 C HA 0.057 4.517 4.460 -0.000 0.000 0.578 17 C C 2.148 176.720 174.990 -0.697 0.000 1.153 17 C CA -0.231 58.531 59.018 -0.427 0.000 1.248 17 C CB -2.010 25.541 27.740 -0.316 0.000 1.532 17 C HN 0.465 nan 8.230 nan 0.000 0.646 18 T N 1.500 115.638 114.554 -0.694 0.000 2.428 18 T HA -0.243 4.107 4.350 -0.000 0.000 0.248 18 T C 1.385 175.783 174.700 -0.503 0.000 1.284 18 T CA 1.485 63.139 62.100 -0.743 0.000 1.217 18 T CB -0.119 68.540 68.868 -0.348 0.000 0.864 18 T HN 0.452 nan 8.240 nan 0.000 0.402 19 K N 2.111 122.350 120.400 -0.269 0.000 3.225 19 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 19 K C -0.554 175.962 176.600 -0.141 0.000 1.060 19 K CA 0.257 56.453 56.287 -0.153 0.000 1.186 19 K CB -0.282 32.160 32.500 -0.097 0.000 1.214 19 K HN 0.428 nan 8.250 nan 0.000 0.428 20 D N -1.086 119.197 120.400 -0.194 0.000 2.785 20 D HA 0.084 4.724 4.640 -0.000 0.000 0.324 20 D C -0.915 175.333 176.300 -0.088 0.000 1.523 20 D CA -0.368 53.553 54.000 -0.131 0.000 0.789 20 D CB 0.171 40.880 40.800 -0.150 0.000 1.171 20 D HN -0.032 nan 8.370 nan 0.000 0.447 21 N N 0.749 119.432 118.700 -0.029 0.000 2.714 21 N HA -0.227 4.513 4.740 -0.000 0.000 0.252 21 N C -0.728 174.887 175.510 0.175 0.000 1.014 21 N CA 0.311 53.439 53.050 0.130 0.000 0.735 21 N CB -1.406 37.151 38.487 0.117 0.000 0.924 21 N HN 0.309 nan 8.380 nan 0.000 0.540 22 F N -2.323 117.549 119.950 -0.130 0.000 2.805 22 F HA -0.333 4.194 4.527 -0.000 0.000 0.217 22 F C 1.264 176.801 175.800 -0.439 0.000 1.035 22 F CA 1.320 59.131 58.000 -0.315 0.000 0.835 22 F CB -2.049 36.733 39.000 -0.363 0.000 0.687 22 F HN 0.329 nan 8.300 nan 0.000 0.844 23 T N -3.096 111.364 114.554 -0.156 0.000 2.754 23 T HA 0.865 5.215 4.350 -0.000 0.000 0.296 23 T C -0.380 174.251 174.700 -0.115 0.000 1.205 23 T CA -0.572 61.447 62.100 -0.135 0.000 1.009 23 T CB 2.632 71.512 68.868 0.020 0.000 1.368 23 T HN 0.881 nan 8.240 nan 0.000 0.509 24 c N -0.270 118.274 118.600 -0.095 0.000 3.289 24 c HA 0.790 5.360 4.570 -0.000 0.000 0.354 24 c C -0.890 173.172 174.090 -0.047 0.000 1.201 24 c CA -0.645 55.646 56.329 -0.063 0.000 1.199 24 c CB 0.610 43.083 42.510 -0.063 0.000 1.511 24 c HN 1.473 nan 8.230 nan 0.000 0.506 25 V N 0.480 120.379 119.914 -0.025 0.000 2.378 25 V HA 0.939 5.059 4.120 -0.000 0.000 0.288 25 V C 0.145 176.234 176.094 -0.009 0.000 1.016 25 V CA 0.356 62.649 62.300 -0.011 0.000 0.840 25 V CB 0.575 32.399 31.823 0.002 0.000 0.994 25 V HN 1.363 nan 8.190 nan 0.000 0.431 26 T N 0.847 115.399 114.554 -0.004 0.000 2.644 26 T HA 0.610 4.960 4.350 -0.000 0.000 0.253 26 T C -0.085 174.617 174.700 0.004 0.000 0.910 26 T CA 0.229 62.328 62.100 -0.001 0.000 1.066 26 T CB 1.895 70.763 68.868 -0.000 0.000 1.484 26 T HN 0.731 nan 8.240 nan 0.000 0.560 27 D N -1.642 118.761 120.400 0.004 0.000 2.530 27 D HA 0.237 4.877 4.640 -0.000 0.000 0.253 27 D C 1.031 177.336 176.300 0.008 0.000 1.338 27 D CA -0.210 53.794 54.000 0.007 0.000 0.806 27 D CB -0.070 40.733 40.800 0.005 0.000 1.160 27 D HN 0.654 nan 8.370 nan 0.000 0.514 28 G N 0.854 109.658 108.800 0.008 0.000 2.766 28 G HA2 0.577 4.537 3.960 -0.000 0.000 0.206 28 G HA3 0.577 4.537 3.960 -0.000 0.000 0.206 28 G C 0.091 175.004 174.900 0.021 0.000 2.072 28 G CA 0.047 45.153 45.100 0.010 0.000 0.798 28 G HN 0.106 nan 8.290 nan 0.000 0.703 29 L N -1.646 119.597 121.223 0.032 0.000 2.654 29 L HA 0.465 4.804 4.340 -0.000 0.000 0.257 29 L C -1.309 175.605 176.870 0.074 0.000 1.093 29 L CA -1.058 53.812 54.840 0.050 0.000 0.903 29 L CB 2.256 44.350 42.059 0.058 0.000 1.520 29 L HN 0.241 nan 8.230 nan 0.000 0.402 30 c N 0.839 119.490 118.600 0.085 0.000 2.281 30 c HA 0.531 5.101 4.570 -0.000 0.000 0.325 30 c C -0.118 174.068 174.090 0.161 0.000 1.282 30 c CA -0.484 55.914 56.329 0.116 0.000 1.640 30 c CB 0.028 42.589 42.510 0.085 0.000 2.288 30 c HN 0.432 nan 8.230 nan 0.000 0.507 31 F N 4.124 124.109 119.950 0.059 0.000 2.379 31 F HA 0.722 5.249 4.527 -0.000 0.000 0.332 31 F C 0.059 175.916 175.800 0.095 0.000 1.096 31 F CA -0.070 57.969 58.000 0.064 0.000 1.105 31 F CB 1.021 40.046 39.000 0.042 0.000 1.189 31 F HN 0.491 nan 8.300 nan 0.000 0.515 32 V N 1.897 121.400 119.914 -0.684 0.000 2.891 32 V HA 0.747 4.867 4.120 -0.000 0.000 0.304 32 V C -0.893 174.885 176.094 -0.526 0.000 1.171 32 V CA -0.488 61.590 62.300 -0.370 0.000 0.943 32 V CB 0.706 32.417 31.823 -0.186 0.000 1.037 32 V HN 0.949 nan 8.190 nan 0.000 0.427 33 S N 2.549 118.134 115.700 -0.192 0.000 2.810 33 S HA 1.033 5.503 4.470 -0.000 0.000 0.315 33 S C -0.280 174.334 174.600 0.025 0.000 1.138 33 S CA -0.195 57.965 58.200 -0.066 0.000 0.889 33 S CB 1.897 65.167 63.200 0.116 0.000 1.236 33 S HN 2.426 nan 8.310 nan 0.000 0.548 34 V N -3.376 116.578 119.914 0.068 0.000 3.130 34 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 34 V C -0.177 175.976 176.094 0.098 0.000 1.413 34 V CA -0.881 61.481 62.300 0.105 0.000 1.053 34 V CB 0.779 32.633 31.823 0.052 0.000 1.075 34 V HN 0.967 nan 8.190 nan 0.000 0.465 40 K N -0.108 120.296 120.400 0.008 0.000 2.274 40 K HA 0.433 4.753 4.320 -0.000 0.000 0.255 40 K C -0.297 176.307 176.600 0.008 0.000 1.005 40 K CA -0.222 56.069 56.287 0.005 0.000 0.864 40 K CB 0.825 33.327 32.500 0.003 0.000 1.013 40 K HN 0.033 nan 8.250 nan 0.000 0.519 41 V N 1.958 121.873 119.914 0.002 0.000 2.888 41 V HA 0.513 4.633 4.120 -0.000 0.000 0.309 41 V C -0.568 175.514 176.094 -0.020 0.000 1.114 41 V CA -0.695 61.609 62.300 0.008 0.000 0.940 41 V CB 1.666 33.503 31.823 0.023 0.000 1.021 41 V HN 0.731 nan 8.190 nan 0.000 0.426 42 I N 2.004 122.563 120.570 -0.019 0.000 3.279 42 I HA 0.906 5.075 4.170 -0.000 0.000 0.315 42 I C -1.166 174.930 176.117 -0.035 0.000 1.225 42 I CA -0.881 60.354 61.300 -0.107 0.000 0.947 42 I CB 2.728 40.677 38.000 -0.084 0.000 1.293 42 I HN 0.890 nan 8.210 nan 0.000 0.468 43 H N -0.210 118.841 119.070 -0.032 0.000 2.967 43 H HA 0.629 5.184 4.556 -0.000 0.000 0.318 43 H C -2.053 173.242 175.328 -0.056 0.000 1.375 43 H CA -0.903 55.133 56.048 -0.019 0.000 1.132 43 H CB 1.172 30.924 29.762 -0.017 0.000 1.848 43 H HN 0.810 nan 8.280 nan 0.000 0.524 44 N N -0.123 118.723 118.700 0.243 0.000 2.225 44 N HA 0.659 5.399 4.740 -0.000 0.000 0.298 44 N C -1.563 174.132 175.510 0.307 0.000 1.076 44 N CA -0.533 52.633 53.050 0.194 0.000 0.792 44 N CB 2.069 40.686 38.487 0.217 0.000 1.498 44 N HN 0.685 nan 8.380 nan 0.000 0.474 45 S N 2.278 118.189 115.700 0.351 0.000 2.566 45 S HA 0.798 5.268 4.470 -0.000 0.000 0.298 45 S C -0.846 173.972 174.600 0.363 0.000 1.083 45 S CA -0.769 57.665 58.200 0.390 0.000 0.978 45 S CB 1.429 64.935 63.200 0.509 0.000 1.073 45 S HN 0.674 nan 8.310 nan 0.000 0.491 46 M N -0.225 119.565 119.600 0.317 0.000 3.069 46 M HA 0.559 5.039 4.480 -0.000 0.000 0.274 46 M C -1.989 174.402 176.300 0.151 0.000 1.146 46 M CA -0.794 54.623 55.300 0.195 0.000 0.807 46 M CB 0.710 33.400 32.600 0.150 0.000 1.621 46 M HN 0.553 nan 8.290 nan 0.000 0.521 47 c N 1.349 119.990 118.600 0.069 0.000 2.382 47 c HA 0.819 5.389 4.570 -0.000 0.000 0.363 47 c C -0.156 173.946 174.090 0.019 0.000 1.213 47 c CA -0.301 56.053 56.329 0.042 0.000 2.363 47 c CB 0.619 43.132 42.510 0.005 0.000 2.397 47 c HN 0.648 nan 8.230 nan 0.000 0.573 48 I N 2.522 123.101 120.570 0.015 0.000 2.531 48 I HA 0.332 4.502 4.170 -0.000 0.000 0.283 48 I C 0.440 176.548 176.117 -0.016 0.000 1.083 48 I CA -0.097 61.193 61.300 -0.018 0.000 1.071 48 I CB 0.998 38.984 38.000 -0.023 0.000 1.210 48 I HN 0.759 nan 8.210 nan 0.000 0.450 49 A N 4.300 127.106 122.820 -0.023 0.000 2.547 49 A HA 0.011 4.331 4.320 -0.000 0.000 0.233 49 A C 1.291 178.864 177.584 -0.018 0.000 1.067 49 A CA 0.215 52.242 52.037 -0.017 0.000 0.763 49 A CB 0.272 19.261 19.000 -0.018 0.000 1.007 49 A HN 0.913 nan 8.150 nan 0.000 0.506 50 E N 1.204 121.398 120.200 -0.010 0.000 2.268 50 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 50 E C 1.410 178.005 176.600 -0.009 0.000 0.995 50 E CA 1.164 57.559 56.400 -0.008 0.000 0.836 50 E CB -0.139 29.560 29.700 -0.001 0.000 0.763 50 E HN 0.725 nan 8.360 nan 0.000 0.491 51 I N 0.213 120.778 120.570 -0.009 0.000 2.830 51 I HA -0.154 4.016 4.170 -0.000 0.000 0.263 51 I C 0.852 176.965 176.117 -0.007 0.000 1.230 51 I CA 1.000 62.297 61.300 -0.004 0.000 1.480 51 I CB 0.156 38.155 38.000 -0.002 0.000 1.095 51 I HN 0.027 nan 8.210 nan 0.000 0.455 52 D N 0.876 121.262 120.400 -0.023 0.000 2.305 52 D HA 0.095 4.735 4.640 -0.000 0.000 0.206 52 D C 0.915 177.169 176.300 -0.076 0.000 0.974 52 D CA 0.370 54.345 54.000 -0.042 0.000 0.871 52 D CB 0.071 40.832 40.800 -0.064 0.000 0.947 52 D HN 0.305 nan 8.370 nan 0.000 0.516 53 L N 2.481 123.667 121.223 -0.062 0.000 2.699 53 L HA 0.025 4.365 4.340 -0.000 0.000 0.283 53 L C -0.267 176.582 176.870 -0.034 0.000 1.166 53 L CA 0.358 55.155 54.840 -0.072 0.000 1.043 53 L CB -0.071 41.966 42.059 -0.037 0.000 1.369 53 L HN -0.179 nan 8.230 nan 0.000 0.462 54 I N 5.547 126.092 120.570 -0.042 0.000 2.447 54 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 54 I C -2.370 173.855 176.117 0.180 0.000 1.023 54 I CA -2.287 59.064 61.300 0.085 0.000 1.083 54 I CB 1.988 40.095 38.000 0.178 0.000 1.245 54 I HN 0.231 nan 8.210 nan 0.000 0.434 55 P HA 0.405 nan 4.420 nan 0.000 0.300 55 P C 0.610 177.938 177.300 0.045 0.000 1.326 55 P CA -0.532 62.615 63.100 0.079 0.000 0.844 55 P CB 1.607 33.352 31.700 0.074 0.000 0.992 56 R N 2.627 123.144 120.500 0.029 0.000 2.312 56 R HA -0.277 4.063 4.340 -0.000 0.000 0.233 56 R C 1.132 177.443 176.300 0.018 0.000 1.097 56 R CA 2.656 58.767 56.100 0.017 0.000 0.864 56 R CB -2.060 28.249 30.300 0.016 0.000 0.987 56 R HN 0.547 nan 8.270 nan 0.000 0.405 57 D N -0.464 119.949 120.400 0.022 0.000 2.172 57 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 57 D C 0.966 177.280 176.300 0.023 0.000 0.999 57 D CA 1.352 55.364 54.000 0.021 0.000 0.856 57 D CB -0.007 40.806 40.800 0.021 0.000 0.934 57 D HN 0.166 nan 8.370 nan 0.000 0.453 58 R N -0.241 120.278 120.500 0.031 0.000 3.101 58 R HA 0.145 4.485 4.340 -0.000 0.000 0.242 58 R C -2.897 173.431 176.300 0.048 0.000 1.831 58 R CA -1.307 54.813 56.100 0.034 0.000 1.321 58 R CB 1.097 31.420 30.300 0.038 0.000 1.512 58 R HN -0.077 nan 8.270 nan 0.000 0.568 59 P HA -0.036 nan 4.420 nan 0.000 0.263 59 P C 0.673 177.949 177.300 -0.041 0.000 1.195 59 P CA 0.033 63.111 63.100 -0.037 0.000 0.762 59 P CB 0.159 31.796 31.700 -0.105 0.000 0.799 60 F N 3.052 123.012 119.950 0.017 0.000 2.269 60 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 60 F C 1.591 177.411 175.800 0.032 0.000 1.082 60 F CA 0.976 58.987 58.000 0.018 0.000 1.360 60 F CB -1.820 37.184 39.000 0.007 0.000 1.041 60 F HN 0.077 nan 8.300 nan 0.000 0.512 61 V N -1.906 117.598 119.914 -0.683 0.000 2.626 61 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 61 V C 1.852 177.957 176.094 0.018 0.000 1.067 61 V CA 1.386 63.441 62.300 -0.408 0.000 1.081 61 V CB -1.588 29.880 31.823 -0.592 0.000 0.686 61 V HN 0.576 nan 8.190 nan 0.000 0.468 62 c N 0.214 118.825 118.600 0.019 0.000 2.926 62 c HA 0.807 5.377 4.570 -0.000 0.000 0.272 62 c C 1.253 175.371 174.090 0.047 0.000 1.249 62 c CA 0.076 56.467 56.329 0.104 0.000 1.691 62 c CB -1.122 41.424 42.510 0.060 0.000 1.983 62 c HN 0.775 nan 8.230 nan 0.000 0.615 73 T N 1.265 115.815 114.554 -0.007 0.000 2.919 73 T HA 0.896 5.246 4.350 -0.000 0.000 0.282 73 T C -0.250 174.361 174.700 -0.148 0.000 1.020 73 T CA -0.925 61.123 62.100 -0.086 0.000 0.994 73 T CB 1.998 70.847 68.868 -0.032 0.000 1.180 73 T HN 0.664 nan 8.240 nan 0.000 0.566 74 T N 0.771 115.101 114.554 -0.372 0.000 3.578 74 T HA 0.545 4.895 4.350 -0.000 0.000 0.343 74 T C -2.205 172.123 174.700 -0.620 0.000 1.126 74 T CA -0.568 61.284 62.100 -0.413 0.000 1.092 74 T CB 0.252 68.996 68.868 -0.208 0.000 1.160 74 T HN 0.479 nan 8.240 nan 0.000 0.469 75 Y N 1.759 121.839 120.300 -0.367 0.000 2.462 75 Y HA 0.625 5.175 4.550 -0.000 0.000 0.346 75 Y C 0.219 175.980 175.900 -0.231 0.000 0.976 75 Y CA -1.028 56.930 58.100 -0.236 0.000 1.044 75 Y CB 1.926 40.270 38.460 -0.193 0.000 1.230 75 Y HN 0.693 nan 8.280 nan 0.000 0.455 76 c N 2.959 121.584 118.600 0.042 0.000 3.003 76 c HA 0.382 4.952 4.570 -0.000 0.000 0.241 76 c C 0.316 174.441 174.090 0.059 0.000 1.224 76 c CA -1.373 54.990 56.329 0.057 0.000 1.560 76 c CB -1.683 40.873 42.510 0.077 0.000 1.768 76 c HN 0.980 nan 8.230 nan 0.000 0.440 77 c N 1.397 120.027 118.600 0.051 0.000 2.657 77 c HA 0.472 5.042 4.570 -0.000 0.000 0.404 77 c C 0.673 174.785 174.090 0.035 0.000 1.291 77 c CA 0.001 56.352 56.329 0.036 0.000 2.218 77 c CB -0.090 42.427 42.510 0.011 0.000 2.687 77 c HN 0.800 nan 8.230 nan 0.000 0.634 78 N N 1.913 120.631 118.700 0.029 0.000 2.914 78 N HA 0.364 5.104 4.740 -0.000 0.000 0.304 78 N C -0.266 175.260 175.510 0.028 0.000 1.727 78 N CA -0.144 52.923 53.050 0.028 0.000 0.986 78 N CB -0.080 38.422 38.487 0.025 0.000 1.297 78 N HN 0.940 nan 8.380 nan 0.000 0.490 79 Q N -0.566 119.253 119.800 0.033 0.000 2.778 79 Q HA 0.385 4.725 4.340 -0.000 0.000 0.395 79 Q C -1.496 174.540 176.000 0.059 0.000 0.645 79 Q CA -0.786 55.041 55.803 0.041 0.000 0.925 79 Q CB 0.707 29.466 28.738 0.036 0.000 1.101 79 Q HN 0.193 nan 8.270 nan 0.000 0.445 80 D N 0.112 120.569 120.400 0.094 0.000 2.391 80 D HA 0.389 5.029 4.640 -0.000 0.000 0.245 80 D C -1.483 174.973 176.300 0.260 0.000 1.069 80 D CA -0.247 53.860 54.000 0.178 0.000 0.831 80 D CB 0.907 41.852 40.800 0.240 0.000 1.204 80 D HN 0.458 nan 8.370 nan 0.000 0.503 81 H N -0.133 118.993 119.070 0.092 0.000 2.604 81 H HA -0.186 4.370 4.556 -0.000 0.000 0.321 81 H C -0.072 175.271 175.328 0.025 0.000 1.132 81 H CA 0.316 56.434 56.048 0.117 0.000 1.129 81 H CB -1.576 28.260 29.762 0.124 0.000 1.526 81 H HN 0.461 nan 8.280 nan 0.000 0.415 82 c N -1.052 117.592 118.600 0.074 0.000 2.541 82 c HA 0.508 5.078 4.570 -0.000 0.000 0.405 82 c C 0.329 174.375 174.090 -0.073 0.000 1.345 82 c CA -1.325 55.000 56.329 -0.008 0.000 1.677 82 c CB -1.162 41.345 42.510 -0.004 0.000 2.361 82 c HN 0.428 nan 8.230 nan 0.000 0.583 83 N N 1.732 120.354 118.700 -0.131 0.000 2.476 83 N HA 0.371 5.111 4.740 -0.000 0.000 0.257 83 N C 0.007 175.334 175.510 -0.306 0.000 0.970 83 N CA -0.225 52.698 53.050 -0.213 0.000 0.938 83 N CB 1.204 39.566 38.487 -0.209 0.000 1.144 83 N HN 0.497 nan 8.380 nan 0.000 0.500 84 K N 1.248 121.456 120.400 -0.319 0.000 2.545 84 K HA 0.477 4.797 4.320 -0.000 0.000 0.269 84 K C 0.476 176.870 176.600 -0.344 0.000 1.071 84 K CA -0.078 56.013 56.287 -0.328 0.000 0.919 84 K CB 0.377 32.642 32.500 -0.392 0.000 1.169 84 K HN 0.574 nan 8.250 nan 0.000 0.493 85 I N 0.000 120.391 120.570 -0.298 0.000 0.000 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 85 I CA 0.000 61.159 61.300 -0.235 0.000 0.000 85 I CB 0.000 37.950 38.000 -0.083 0.000 0.000 85 I HN 0.000 nan 8.210 nan 0.000 0.000