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 3itf_1_A DATA FIRST_RESID 40 DATA SEQUENCE STQSHXFDGI SLTEHQRQQX RDLXQQARHE QPPVNVSELE TXHRLVTAEN DATA SEQUENCE FDENAVRAQA EKXANEQIAR QVEXAKVRNQ XYRLLTPEQQ AVLNEKHQQR DATA SEQUENCE XEQLRDVTQW Q 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.605 174.600 0.008 0.000 1.055 40 S CA 0.000 58.203 58.200 0.005 0.000 1.107 40 S CB 0.000 63.203 63.200 0.005 0.000 0.593 41 T N -2.808 111.750 114.554 0.007 0.000 3.009 41 T HA 0.286 4.644 4.350 0.014 0.000 0.267 41 T C 0.301 175.008 174.700 0.013 0.000 0.942 41 T CA 0.274 62.382 62.100 0.014 0.000 0.883 41 T CB 0.069 68.945 68.868 0.014 0.000 1.192 41 T HN 0.716 nan 8.240 nan 0.000 0.524 42 Q N 2.387 122.184 119.800 -0.005 0.000 2.332 42 Q HA 0.598 4.946 4.340 0.014 0.000 0.263 42 Q C -0.502 175.472 176.000 -0.044 0.000 0.979 42 Q CA 0.208 55.993 55.803 -0.029 0.000 0.885 42 Q CB 0.887 29.595 28.738 -0.051 0.000 1.218 42 Q HN 0.392 nan 8.270 nan 0.000 0.405 43 S N 3.279 118.950 115.700 -0.049 0.000 2.564 43 S HA 0.498 4.976 4.470 0.014 0.000 0.274 43 S C -1.183 173.364 174.600 -0.090 0.000 1.124 43 S CA -0.799 57.378 58.200 -0.038 0.000 0.869 43 S CB 0.549 63.796 63.200 0.078 0.000 1.105 43 S HN 0.727 nan 8.310 nan 0.000 0.472 47 D N 1.174 121.691 120.400 0.195 0.000 2.493 47 D HA 0.381 5.030 4.640 0.014 0.000 0.240 47 D C 1.383 177.756 176.300 0.122 0.000 1.142 47 D CA 2.230 56.327 54.000 0.162 0.000 0.872 47 D CB 0.860 41.759 40.800 0.165 0.000 1.173 47 D HN 0.556 nan 8.370 nan 0.000 0.467 48 G N 2.212 111.076 108.800 0.105 0.000 2.155 48 G HA2 -0.247 3.721 3.960 0.014 0.000 0.257 48 G HA3 -0.247 3.721 3.960 0.014 0.000 0.257 48 G C 0.291 175.238 174.900 0.079 0.000 0.983 48 G CA -0.297 44.849 45.100 0.077 0.000 0.676 48 G HN 0.461 nan 8.290 nan 0.000 0.528 49 I N 1.385 122.020 120.570 0.108 0.000 2.371 49 I HA 0.397 4.576 4.170 0.014 0.000 0.290 49 I C 0.937 177.102 176.117 0.080 0.000 1.028 49 I CA -0.586 60.777 61.300 0.105 0.000 1.345 49 I CB 1.240 39.339 38.000 0.166 0.000 1.407 49 I HN 0.137 nan 8.210 nan 0.000 0.501 50 S N 7.559 123.294 115.700 0.057 0.000 2.448 50 S HA 0.509 4.988 4.470 0.014 0.000 0.279 50 S C -0.332 174.289 174.600 0.035 0.000 1.195 50 S CA -0.511 57.714 58.200 0.041 0.000 1.051 50 S CB -0.138 63.081 63.200 0.031 0.000 0.948 50 S HN 0.401 nan 8.310 nan 0.000 0.493 51 L N 4.294 125.534 121.223 0.028 0.000 2.334 51 L HA 0.509 4.858 4.340 0.014 0.000 0.272 51 L C 1.012 177.890 176.870 0.014 0.000 1.020 51 L CA -1.057 53.792 54.840 0.015 0.000 0.812 51 L CB 1.858 43.918 42.059 0.001 0.000 1.264 51 L HN 0.667 nan 8.230 nan 0.000 0.439 52 T N -2.898 111.664 114.554 0.014 0.000 2.813 52 T HA 0.030 4.389 4.350 0.014 0.000 0.297 52 T C 0.883 175.602 174.700 0.032 0.000 1.036 52 T CA -0.404 61.712 62.100 0.027 0.000 1.044 52 T CB 1.317 70.211 68.868 0.043 0.000 0.993 52 T HN 0.658 nan 8.240 nan 0.000 0.535 53 E N -0.203 120.024 120.200 0.044 0.000 2.085 53 E HA -0.231 4.127 4.350 0.014 0.000 0.194 53 E C 1.849 178.501 176.600 0.086 0.000 0.994 53 E CA 1.795 58.224 56.400 0.048 0.000 0.801 53 E CB -0.604 29.120 29.700 0.041 0.000 0.743 53 E HN 0.915 nan 8.360 nan 0.000 0.453 54 H N -0.442 118.618 119.070 -0.017 0.000 2.357 54 H HA -0.071 4.494 4.556 0.014 0.000 0.301 54 H C 2.005 177.317 175.328 -0.027 0.000 1.082 54 H CA 1.457 57.493 56.048 -0.020 0.000 1.342 54 H CB 0.299 30.051 29.762 -0.017 0.000 1.389 54 H HN 0.258 nan 8.280 nan 0.000 0.511 55 Q N 0.260 120.010 119.800 -0.082 0.000 2.061 55 Q HA -0.182 4.166 4.340 0.014 0.000 0.204 55 Q C 2.553 178.480 176.000 -0.122 0.000 0.984 55 Q CA 1.418 57.130 55.803 -0.151 0.000 0.846 55 Q CB -0.078 28.610 28.738 -0.085 0.000 0.902 55 Q HN 0.371 nan 8.270 nan 0.000 0.421 56 R N 0.371 120.834 120.500 -0.062 0.000 2.081 56 R HA -0.222 4.127 4.340 0.014 0.000 0.235 56 R C 2.286 178.551 176.300 -0.058 0.000 1.131 56 R CA 1.592 57.657 56.100 -0.057 0.000 0.960 56 R CB 0.020 30.306 30.300 -0.023 0.000 0.856 56 R HN 0.116 nan 8.270 nan 0.000 0.436 57 Q N 0.693 120.473 119.800 -0.033 0.000 2.050 57 Q HA -0.097 4.252 4.340 0.014 0.000 0.202 57 Q C 0.292 176.260 176.000 -0.054 0.000 0.980 57 Q CA 1.495 57.287 55.803 -0.019 0.000 0.840 57 Q CB -0.013 28.749 28.738 0.039 0.000 0.898 57 Q HN 0.388 nan 8.270 nan 0.000 0.424 61 D N 1.501 121.872 120.400 -0.049 0.000 2.117 61 D HA -0.045 4.604 4.640 0.014 0.000 0.197 61 D C 0.896 177.173 176.300 -0.039 0.000 0.987 61 D CA 1.057 55.034 54.000 -0.039 0.000 0.829 61 D CB -0.053 40.725 40.800 -0.036 0.000 0.961 61 D HN 0.216 nan 8.370 nan 0.000 0.460 65 Q N 1.088 120.898 119.800 0.017 0.000 2.123 65 Q HA 0.166 4.515 4.340 0.014 0.000 0.199 65 Q C 1.662 177.712 176.000 0.082 0.000 0.966 65 Q CA 2.183 58.011 55.803 0.040 0.000 0.845 65 Q CB -0.150 28.590 28.738 0.003 0.000 0.907 65 Q HN 0.461 nan 8.270 nan 0.000 0.439 66 A N 0.600 123.448 122.820 0.047 0.000 1.908 66 A HA -0.213 4.116 4.320 0.014 0.000 0.218 66 A C 2.120 179.733 177.584 0.048 0.000 1.181 66 A CA 1.615 53.678 52.037 0.043 0.000 0.627 66 A CB -0.495 18.522 19.000 0.027 0.000 0.818 66 A HN 0.412 nan 8.150 nan 0.000 0.445 67 R N -1.733 118.797 120.500 0.049 0.000 2.070 67 R HA -0.172 4.177 4.340 0.014 0.000 0.233 67 R C 2.277 178.613 176.300 0.061 0.000 1.137 67 R CA 1.727 57.853 56.100 0.044 0.000 0.945 67 R CB -0.632 29.692 30.300 0.039 0.000 0.845 67 R HN 0.826 nan 8.270 nan 0.000 0.430 68 H N 1.013 120.082 119.070 -0.003 0.000 2.357 68 H HA -0.136 4.428 4.556 0.014 0.000 0.296 68 H C 1.444 176.771 175.328 -0.001 0.000 1.108 68 H CA 2.072 58.119 56.048 -0.002 0.000 1.273 68 H CB 0.105 29.865 29.762 -0.003 0.000 1.367 68 H HN 0.281 nan 8.280 nan 0.000 0.498 69 E N -0.192 120.024 120.200 0.027 0.000 2.358 69 E HA -0.090 4.269 4.350 0.014 0.000 0.195 69 E C 0.486 177.055 176.600 -0.053 0.000 1.010 69 E CA 0.010 56.389 56.400 -0.035 0.000 0.856 69 E CB 0.212 29.941 29.700 0.049 0.000 0.795 69 E HN 0.546 nan 8.360 nan 0.000 0.504 70 Q N 2.046 121.826 119.800 -0.035 0.000 2.314 70 Q HA 0.160 4.508 4.340 0.014 0.000 0.257 70 Q C -2.408 173.565 176.000 -0.045 0.000 0.975 70 Q CA -2.251 53.536 55.803 -0.027 0.000 0.933 70 Q CB 0.845 29.579 28.738 -0.008 0.000 1.195 70 Q HN -0.164 nan 8.270 nan 0.000 0.426 71 P HA 0.112 nan 4.420 nan 0.000 0.270 71 P C -2.423 174.858 177.300 -0.031 0.000 1.223 71 P CA -0.790 62.282 63.100 -0.045 0.000 0.785 71 P CB -0.025 31.654 31.700 -0.035 0.000 0.923 72 P HA 0.008 nan 4.420 nan 0.000 0.273 72 P C -0.532 176.759 177.300 -0.014 0.000 1.250 72 P CA -0.160 62.929 63.100 -0.020 0.000 0.793 72 P CB 0.260 31.948 31.700 -0.019 0.000 1.011 73 V N 1.884 121.792 119.914 -0.010 0.000 2.681 73 V HA -0.128 4.000 4.120 0.014 0.000 0.306 73 V C 1.389 177.479 176.094 -0.007 0.000 1.077 73 V CA 0.465 62.761 62.300 -0.007 0.000 1.224 73 V CB -0.969 30.851 31.823 -0.005 0.000 0.879 73 V HN 0.597 nan 8.190 nan 0.000 0.494 74 N N 4.671 123.368 118.700 -0.004 0.000 2.605 74 N HA 0.026 4.775 4.740 0.014 0.000 0.258 74 N C 0.784 176.294 175.510 -0.001 0.000 1.156 74 N CA 0.226 53.274 53.050 -0.004 0.000 1.008 74 N CB 1.168 39.654 38.487 -0.002 0.000 1.354 74 N HN 0.594 nan 8.380 nan 0.000 0.509 75 V N 3.008 122.920 119.914 -0.004 0.000 2.407 75 V HA -0.180 3.949 4.120 0.014 0.000 0.248 75 V C 2.140 178.234 176.094 0.000 0.000 1.055 75 V CA 2.409 64.707 62.300 -0.004 0.000 1.049 75 V CB -0.465 31.353 31.823 -0.009 0.000 0.662 75 V HN 0.708 nan 8.190 nan 0.000 0.455 76 S N -0.441 115.259 115.700 0.001 0.000 2.368 76 S HA -0.204 4.274 4.470 0.014 0.000 0.225 76 S C 1.925 176.531 174.600 0.011 0.000 1.030 76 S CA 1.746 59.950 58.200 0.005 0.000 0.999 76 S CB -0.420 62.782 63.200 0.003 0.000 0.844 76 S HN 0.774 nan 8.310 nan 0.000 0.459 77 E N 1.171 121.377 120.200 0.010 0.000 2.150 77 E HA -0.015 4.344 4.350 0.014 0.000 0.193 77 E C 2.152 178.767 176.600 0.024 0.000 0.985 77 E CA 0.664 57.073 56.400 0.014 0.000 0.814 77 E CB -0.487 29.218 29.700 0.009 0.000 0.752 77 E HN 0.547 nan 8.360 nan 0.000 0.466 78 L N 0.742 121.978 121.223 0.022 0.000 2.046 78 L HA -0.181 4.168 4.340 0.014 0.000 0.208 78 L C 2.340 179.244 176.870 0.057 0.000 1.077 78 L CA 1.274 56.134 54.840 0.034 0.000 0.747 78 L CB -0.372 41.696 42.059 0.015 0.000 0.896 78 L HN 0.091 nan 8.230 nan 0.000 0.432 79 E N -0.682 119.543 120.200 0.043 0.000 2.106 79 E HA -0.087 4.271 4.350 0.014 0.000 0.192 79 E C 0.929 177.585 176.600 0.092 0.000 0.984 79 E CA 0.806 57.246 56.400 0.065 0.000 0.806 79 E CB -0.028 29.692 29.700 0.033 0.000 0.750 79 E HN 0.411 nan 8.360 nan 0.000 0.458 83 R N 0.829 121.346 120.500 0.029 0.000 2.148 83 R HA 0.049 4.397 4.340 0.014 0.000 0.227 83 R C 1.671 177.944 176.300 -0.044 0.000 1.103 83 R CA 1.474 57.558 56.100 -0.027 0.000 0.983 83 R CB 0.006 30.328 30.300 0.036 0.000 0.874 83 R HN 0.326 nan 8.270 nan 0.000 0.451 84 L N -0.113 121.095 121.223 -0.025 0.000 2.056 84 L HA -0.129 4.219 4.340 0.014 0.000 0.207 84 L C 2.266 179.165 176.870 0.047 0.000 1.078 84 L CA 0.906 55.725 54.840 -0.034 0.000 0.749 84 L CB -0.383 41.635 42.059 -0.068 0.000 0.901 84 L HN -0.013 nan 8.230 nan 0.000 0.433 85 V N -0.270 119.683 119.914 0.066 0.000 2.759 85 V HA -0.189 3.939 4.120 0.014 0.000 0.256 85 V C 2.171 178.290 176.094 0.042 0.000 1.080 85 V CA 2.098 64.490 62.300 0.154 0.000 1.101 85 V CB -0.765 31.094 31.823 0.059 0.000 0.698 85 V HN 0.662 nan 8.190 nan 0.000 0.477 86 T N -2.305 112.192 114.554 -0.095 0.000 3.134 86 T HA 0.520 4.878 4.350 0.014 0.000 0.260 86 T C 0.563 175.247 174.700 -0.026 0.000 1.027 86 T CA 0.397 62.432 62.100 -0.107 0.000 0.913 86 T CB 0.104 68.824 68.868 -0.246 0.000 1.046 86 T HN 0.348 nan 8.240 nan 0.000 0.553 87 A N 1.431 124.269 122.820 0.029 0.000 2.425 87 A HA 0.356 4.685 4.320 0.014 0.000 0.242 87 A C 1.579 179.191 177.584 0.046 0.000 1.077 87 A CA -0.456 51.597 52.037 0.027 0.000 0.781 87 A CB 0.317 19.328 19.000 0.018 0.000 1.020 87 A HN 0.257 nan 8.150 nan 0.000 0.494 88 E N 0.593 120.808 120.200 0.026 0.000 2.085 88 E HA -0.154 4.205 4.350 0.014 0.000 0.194 88 E C 0.110 176.737 176.600 0.044 0.000 0.994 88 E CA 1.171 57.587 56.400 0.028 0.000 0.801 88 E CB 0.015 29.725 29.700 0.015 0.000 0.743 88 E HN 0.614 nan 8.360 nan 0.000 0.453 89 N N 0.175 118.901 118.700 0.044 0.000 2.564 89 N HA 0.022 4.770 4.740 0.014 0.000 0.248 89 N C -1.444 174.111 175.510 0.075 0.000 0.986 89 N CA -0.411 52.672 53.050 0.056 0.000 0.921 89 N CB 0.013 38.513 38.487 0.022 0.000 1.136 89 N HN -0.154 nan 8.380 nan 0.000 0.509 90 F N 2.637 122.575 119.950 -0.021 0.000 2.578 90 F HA 0.112 4.647 4.527 0.014 0.000 0.381 90 F C 0.387 176.177 175.800 -0.018 0.000 1.069 90 F CA 0.092 58.078 58.000 -0.023 0.000 1.231 90 F CB 0.539 39.526 39.000 -0.023 0.000 1.086 90 F HN 0.335 nan 8.300 nan 0.000 0.564 91 D N 5.625 125.614 120.400 -0.686 0.000 2.464 91 D HA 0.079 4.727 4.640 0.014 0.000 0.243 91 D C 0.731 176.658 176.300 -0.621 0.000 1.104 91 D CA -0.209 53.520 54.000 -0.451 0.000 0.883 91 D CB 0.745 41.387 40.800 -0.263 0.000 1.050 91 D HN 0.821 nan 8.370 nan 0.000 0.524 92 E N 2.943 122.861 120.200 -0.469 0.000 2.150 92 E HA -0.186 4.172 4.350 0.014 0.000 0.193 92 E C 0.900 177.397 176.600 -0.171 0.000 0.985 92 E CA 0.793 57.013 56.400 -0.299 0.000 0.814 92 E CB 0.263 29.962 29.700 -0.001 0.000 0.752 92 E HN 0.342 nan 8.360 nan 0.000 0.466 93 N N 0.726 119.344 118.700 -0.137 0.000 2.120 93 N HA -0.174 4.575 4.740 0.014 0.000 0.188 93 N C 1.720 177.168 175.510 -0.104 0.000 1.024 93 N CA 1.433 54.427 53.050 -0.092 0.000 0.852 93 N CB -0.419 38.027 38.487 -0.068 0.000 1.003 93 N HN 0.262 nan 8.380 nan 0.000 0.424 94 A N 0.897 123.630 122.820 -0.145 0.000 1.898 94 A HA -0.041 4.288 4.320 0.014 0.000 0.216 94 A C 2.564 180.073 177.584 -0.125 0.000 1.181 94 A CA 1.070 53.031 52.037 -0.127 0.000 0.620 94 A CB -0.724 18.190 19.000 -0.143 0.000 0.819 94 A HN 0.094 nan 8.150 nan 0.000 0.442 95 V N 0.276 120.079 119.914 -0.186 0.000 2.287 95 V HA -0.293 3.836 4.120 0.014 0.000 0.248 95 V C 2.673 178.734 176.094 -0.055 0.000 1.053 95 V CA 2.414 64.640 62.300 -0.123 0.000 1.027 95 V CB -0.831 30.897 31.823 -0.158 0.000 0.646 95 V HN 0.718 nan 8.190 nan 0.000 0.447 96 R N 0.355 120.823 120.500 -0.053 0.000 2.083 96 R HA -0.180 4.169 4.340 0.014 0.000 0.237 96 R C 2.274 178.560 176.300 -0.024 0.000 1.137 96 R CA 1.820 57.905 56.100 -0.025 0.000 0.951 96 R CB -0.506 29.782 30.300 -0.021 0.000 0.851 96 R HN 0.468 nan 8.270 nan 0.000 0.434 97 A N 0.459 123.258 122.820 -0.035 0.000 1.902 97 A HA -0.238 4.090 4.320 0.014 0.000 0.217 97 A C 2.086 179.658 177.584 -0.021 0.000 1.181 97 A CA 1.641 53.661 52.037 -0.027 0.000 0.623 97 A CB -0.583 18.397 19.000 -0.033 0.000 0.818 97 A HN 0.492 nan 8.150 nan 0.000 0.443 98 Q N -0.168 119.617 119.800 -0.025 0.000 2.079 98 Q HA 0.027 4.376 4.340 0.014 0.000 0.200 98 Q C 2.022 178.019 176.000 -0.004 0.000 0.974 98 Q CA 2.040 57.834 55.803 -0.014 0.000 0.840 98 Q CB -0.604 28.124 28.738 -0.016 0.000 0.898 98 Q HN 0.537 nan 8.270 nan 0.000 0.430 99 A N 0.321 123.140 122.820 -0.002 0.000 1.933 99 A HA -0.219 4.110 4.320 0.014 0.000 0.218 99 A C 1.932 179.517 177.584 0.002 0.000 1.175 99 A CA 1.680 53.720 52.037 0.005 0.000 0.628 99 A CB -0.594 18.412 19.000 0.010 0.000 0.814 99 A HN 0.558 nan 8.150 nan 0.000 0.444 100 E N 0.033 120.231 120.200 -0.003 0.000 2.077 100 E HA -0.137 4.222 4.350 0.014 0.000 0.193 100 E C 1.324 177.922 176.600 -0.003 0.000 0.989 100 E CA 0.936 57.334 56.400 -0.003 0.000 0.800 100 E CB -0.103 29.593 29.700 -0.006 0.000 0.746 100 E HN 0.608 nan 8.360 nan 0.000 0.452 104 N N 0.902 119.603 118.700 0.001 0.000 2.244 104 N HA -0.096 4.653 4.740 0.014 0.000 0.183 104 N C 1.392 176.902 175.510 0.000 0.000 1.016 104 N CA 1.589 54.639 53.050 -0.000 0.000 0.866 104 N CB -0.146 38.341 38.487 -0.001 0.000 0.980 104 N HN 0.749 nan 8.380 nan 0.000 0.430 105 E N 0.436 120.636 120.200 0.000 0.000 2.072 105 E HA -0.178 4.180 4.350 0.014 0.000 0.190 105 E C 1.827 178.428 176.600 0.001 0.000 0.982 105 E CA 0.679 57.079 56.400 -0.000 0.000 0.803 105 E CB 0.070 29.770 29.700 -0.001 0.000 0.755 105 E HN 0.185 nan 8.360 nan 0.000 0.453 106 Q N 0.916 120.717 119.800 0.003 0.000 2.084 106 Q HA -0.156 4.193 4.340 0.014 0.000 0.202 106 Q C 1.861 177.864 176.000 0.004 0.000 0.978 106 Q CA 1.437 57.243 55.803 0.004 0.000 0.844 106 Q CB -0.171 28.570 28.738 0.005 0.000 0.898 106 Q HN 0.302 nan 8.270 nan 0.000 0.426 107 I N 0.086 120.658 120.570 0.003 0.000 2.163 107 I HA -0.315 3.864 4.170 0.014 0.000 0.243 107 I C 2.240 178.358 176.117 0.003 0.000 1.085 107 I CA 1.127 62.428 61.300 0.003 0.000 1.347 107 I CB -0.538 37.462 38.000 0.002 0.000 1.044 107 I HN 0.319 nan 8.210 nan 0.000 0.408 108 A N 0.730 123.552 122.820 0.002 0.000 1.908 108 A HA -0.229 4.100 4.320 0.014 0.000 0.218 108 A C 2.402 179.989 177.584 0.004 0.000 1.181 108 A CA 1.647 53.686 52.037 0.003 0.000 0.627 108 A CB -0.598 18.403 19.000 0.001 0.000 0.818 108 A HN 0.327 nan 8.150 nan 0.000 0.445 109 R N -0.853 119.649 120.500 0.004 0.000 2.073 109 R HA -0.121 4.227 4.340 0.014 0.000 0.234 109 R C 2.458 178.764 176.300 0.010 0.000 1.134 109 R CA 1.434 57.538 56.100 0.006 0.000 0.952 109 R CB -0.354 29.950 30.300 0.006 0.000 0.850 109 R HN 0.586 nan 8.270 nan 0.000 0.433 110 Q N 0.295 120.101 119.800 0.009 0.000 2.124 110 Q HA -0.120 4.228 4.340 0.014 0.000 0.202 110 Q C 2.313 178.318 176.000 0.009 0.000 0.977 110 Q CA 1.354 57.163 55.803 0.010 0.000 0.850 110 Q CB -0.228 28.515 28.738 0.008 0.000 0.901 110 Q HN 0.225 nan 8.270 nan 0.000 0.429 111 V N 0.934 120.852 119.914 0.007 0.000 2.307 111 V HA -0.177 3.952 4.120 0.014 0.000 0.245 111 V C 1.500 177.600 176.094 0.010 0.000 1.045 111 V CA 1.237 63.540 62.300 0.006 0.000 1.024 111 V CB -0.416 31.409 31.823 0.004 0.000 0.651 111 V HN 0.302 nan 8.190 nan 0.000 0.449 115 K N 0.775 121.191 120.400 0.026 0.000 2.026 115 K HA -0.060 4.269 4.320 0.014 0.000 0.208 115 K C 1.740 178.367 176.600 0.045 0.000 1.048 115 K CA 2.010 58.315 56.287 0.030 0.000 0.929 115 K CB -0.203 32.311 32.500 0.024 0.000 0.713 115 K HN 0.247 nan 8.250 nan 0.000 0.439 116 V N 1.230 121.172 119.914 0.046 0.000 2.343 116 V HA -0.239 3.890 4.120 0.014 0.000 0.247 116 V C 2.310 178.456 176.094 0.087 0.000 1.051 116 V CA 1.899 64.228 62.300 0.049 0.000 1.036 116 V CB -0.513 31.334 31.823 0.041 0.000 0.654 116 V HN 0.328 nan 8.190 nan 0.000 0.451 117 R N 0.228 120.803 120.500 0.124 0.000 2.090 117 R HA -0.112 4.237 4.340 0.014 0.000 0.228 117 R C 2.376 178.831 176.300 0.258 0.000 1.110 117 R CA 1.355 57.600 56.100 0.243 0.000 0.973 117 R CB -0.554 29.878 30.300 0.219 0.000 0.869 117 R HN 0.623 nan 8.270 nan 0.000 0.440 118 N N 1.306 120.088 118.700 0.137 0.000 2.104 118 N HA -0.200 4.549 4.740 0.014 0.000 0.190 118 N C 0.859 176.484 175.510 0.192 0.000 1.024 118 N CA 0.876 54.009 53.050 0.140 0.000 0.853 118 N CB 0.193 38.718 38.487 0.064 0.000 1.008 118 N HN 0.266 nan 8.380 nan 0.000 0.424 122 R N 1.062 121.634 120.500 0.120 0.000 2.280 122 R HA 0.128 4.476 4.340 0.014 0.000 0.207 122 R C 1.364 177.632 176.300 -0.054 0.000 1.043 122 R CA 1.434 57.533 56.100 -0.000 0.000 1.006 122 R CB -0.091 30.249 30.300 0.065 0.000 0.885 122 R HN 0.372 nan 8.270 nan 0.000 0.467 123 L N 0.446 121.639 121.223 -0.049 0.000 2.492 123 L HA 0.060 4.408 4.340 0.014 0.000 0.223 123 L C 0.508 177.327 176.870 -0.086 0.000 1.132 123 L CA 0.191 54.986 54.840 -0.076 0.000 0.850 123 L CB -0.086 41.913 42.059 -0.100 0.000 0.966 123 L HN 0.091 nan 8.230 nan 0.000 0.454 124 L N -0.312 120.843 121.223 -0.113 0.000 2.399 124 L HA 0.227 4.575 4.340 0.014 0.000 0.266 124 L C 0.928 177.720 176.870 -0.130 0.000 1.114 124 L CA -0.516 54.256 54.840 -0.112 0.000 0.804 124 L CB 1.097 43.076 42.059 -0.135 0.000 1.146 124 L HN 0.103 nan 8.230 nan 0.000 0.451 125 T N -1.694 112.810 114.554 -0.083 0.000 2.813 125 T HA 0.160 4.518 4.350 0.014 0.000 0.297 125 T C -1.904 172.745 174.700 -0.086 0.000 1.036 125 T CA -1.472 60.587 62.100 -0.068 0.000 1.044 125 T CB 0.989 69.837 68.868 -0.034 0.000 0.993 125 T HN 0.351 nan 8.240 nan 0.000 0.535 126 P HA -0.097 nan 4.420 nan 0.000 0.216 126 P C 1.192 178.473 177.300 -0.031 0.000 1.150 126 P CA 1.181 64.251 63.100 -0.051 0.000 0.843 126 P CB 0.017 31.702 31.700 -0.025 0.000 0.787 127 E N -0.452 119.736 120.200 -0.020 0.000 2.072 127 E HA -0.182 4.176 4.350 0.014 0.000 0.191 127 E C 2.150 178.749 176.600 -0.001 0.000 0.985 127 E CA 1.136 57.533 56.400 -0.005 0.000 0.801 127 E CB -0.851 28.849 29.700 -0.001 0.000 0.750 127 E HN 0.384 nan 8.360 nan 0.000 0.452 128 Q N 0.437 120.230 119.800 -0.012 0.000 2.119 128 Q HA -0.145 4.204 4.340 0.014 0.000 0.201 128 Q C 2.226 178.229 176.000 0.005 0.000 0.972 128 Q CA 1.174 56.979 55.803 0.004 0.000 0.847 128 Q CB -0.069 28.671 28.738 0.003 0.000 0.903 128 Q HN 0.375 nan 8.270 nan 0.000 0.433 129 Q N 0.141 119.908 119.800 -0.054 0.000 2.084 129 Q HA -0.166 4.182 4.340 0.014 0.000 0.202 129 Q C 2.137 178.184 176.000 0.077 0.000 0.978 129 Q CA 1.369 57.148 55.803 -0.040 0.000 0.844 129 Q CB -0.220 28.393 28.738 -0.207 0.000 0.898 129 Q HN 0.388 nan 8.270 nan 0.000 0.426 130 A N 0.314 123.159 122.820 0.042 0.000 1.933 130 A HA -0.128 4.201 4.320 0.014 0.000 0.218 130 A C 2.333 179.948 177.584 0.052 0.000 1.175 130 A CA 1.218 53.285 52.037 0.051 0.000 0.628 130 A CB -0.625 18.394 19.000 0.032 0.000 0.814 130 A HN 0.209 nan 8.150 nan 0.000 0.444 131 V N -0.108 119.833 119.914 0.045 0.000 2.295 131 V HA -0.263 3.865 4.120 0.014 0.000 0.246 131 V C 2.504 178.633 176.094 0.058 0.000 1.049 131 V CA 1.988 64.315 62.300 0.045 0.000 1.024 131 V CB -0.781 31.067 31.823 0.042 0.000 0.648 131 V HN 0.655 nan 8.190 nan 0.000 0.447 132 L N 0.282 121.549 121.223 0.074 0.000 2.046 132 L HA -0.194 4.154 4.340 0.014 0.000 0.208 132 L C 2.411 179.326 176.870 0.075 0.000 1.077 132 L CA 1.864 56.747 54.840 0.073 0.000 0.747 132 L CB -0.449 41.670 42.059 0.101 0.000 0.896 132 L HN 0.373 nan 8.230 nan 0.000 0.432 133 N N -0.243 118.510 118.700 0.089 0.000 2.244 133 N HA -0.213 4.535 4.740 0.014 0.000 0.183 133 N C 1.748 177.307 175.510 0.080 0.000 1.016 133 N CA 1.327 54.421 53.050 0.073 0.000 0.866 133 N CB -0.131 38.396 38.487 0.066 0.000 0.980 133 N HN 0.425 nan 8.380 nan 0.000 0.430 134 E N 1.815 122.053 120.200 0.062 0.000 2.072 134 E HA -0.078 4.281 4.350 0.014 0.000 0.191 134 E C 1.560 178.186 176.600 0.043 0.000 0.985 134 E CA 1.379 57.807 56.400 0.047 0.000 0.801 134 E CB -0.010 29.711 29.700 0.034 0.000 0.750 134 E HN 0.216 nan 8.360 nan 0.000 0.452 135 K N -0.491 119.937 120.400 0.046 0.000 2.103 135 K HA -0.191 4.138 4.320 0.014 0.000 0.207 135 K C 2.387 179.001 176.600 0.024 0.000 1.048 135 K CA 1.406 57.711 56.287 0.029 0.000 0.930 135 K CB -0.427 32.093 32.500 0.034 0.000 0.716 135 K HN 0.338 nan 8.250 nan 0.000 0.444 136 H N 1.081 120.136 119.070 -0.025 0.000 2.321 136 H HA -0.133 4.432 4.556 0.015 0.000 0.300 136 H C 2.256 177.571 175.328 -0.022 0.000 1.087 136 H CA 1.508 57.536 56.048 -0.033 0.000 1.319 136 H CB 0.323 30.054 29.762 -0.053 0.000 1.379 136 H HN 0.220 nan 8.280 nan 0.000 0.501 137 Q N 0.551 120.397 119.800 0.075 0.000 2.061 137 Q HA -0.170 4.179 4.340 0.014 0.000 0.204 137 Q C 2.123 178.106 176.000 -0.029 0.000 0.984 137 Q CA 1.442 57.262 55.803 0.029 0.000 0.846 137 Q CB 0.012 28.777 28.738 0.045 0.000 0.902 137 Q HN 0.557 nan 8.270 nan 0.000 0.421 138 Q N 0.500 120.282 119.800 -0.029 0.000 2.084 138 Q HA -0.080 4.268 4.340 0.014 0.000 0.202 138 Q C 1.190 177.148 176.000 -0.069 0.000 0.978 138 Q CA 0.751 56.530 55.803 -0.039 0.000 0.844 138 Q CB -0.298 28.421 28.738 -0.031 0.000 0.898 138 Q HN 0.293 nan 8.270 nan 0.000 0.426 142 Q N 0.638 120.472 119.800 0.057 0.000 2.170 142 Q HA -0.002 4.346 4.340 0.014 0.000 0.203 142 Q C 1.668 177.865 176.000 0.329 0.000 0.976 142 Q CA 1.623 57.521 55.803 0.159 0.000 0.858 142 Q CB 0.032 28.852 28.738 0.136 0.000 0.907 142 Q HN 0.345 nan 8.270 nan 0.000 0.433 143 L N -0.008 121.315 121.223 0.167 0.000 2.552 143 L HA -0.039 4.310 4.340 0.014 0.000 0.227 143 L C 1.575 178.472 176.870 0.044 0.000 1.146 143 L CA 0.559 55.446 54.840 0.078 0.000 0.858 143 L CB 0.088 42.147 42.059 -0.000 0.000 0.969 143 L HN 0.088 nan 8.230 nan 0.000 0.451 144 R N -1.184 119.363 120.500 0.077 0.000 2.508 144 R HA 0.115 4.464 4.340 0.014 0.000 0.300 144 R C -0.307 176.042 176.300 0.083 0.000 0.970 144 R CA -0.081 56.051 56.100 0.053 0.000 1.102 144 R CB 0.508 30.826 30.300 0.030 0.000 1.246 144 R HN -0.010 nan 8.270 nan 0.000 0.539 145 D N 1.078 121.569 120.400 0.152 0.000 2.446 145 D HA 0.029 4.677 4.640 0.014 0.000 0.251 145 D C 0.801 177.242 176.300 0.235 0.000 1.137 145 D CA -0.273 53.811 54.000 0.140 0.000 0.890 145 D CB 1.779 42.633 40.800 0.090 0.000 1.071 145 D HN -0.208 nan 8.370 nan 0.000 0.528 146 V N 3.725 123.745 119.914 0.177 0.000 2.490 146 V HA -0.203 3.926 4.120 0.014 0.000 0.250 146 V C 2.197 178.405 176.094 0.191 0.000 1.061 146 V CA 2.974 65.400 62.300 0.210 0.000 1.064 146 V CB -0.477 31.410 31.823 0.107 0.000 0.670 146 V HN 0.787 nan 8.190 nan 0.000 0.461 147 T N -2.646 111.966 114.554 0.097 0.000 3.007 147 T HA -0.208 4.150 4.350 0.014 0.000 0.270 147 T C 1.612 176.294 174.700 -0.030 0.000 1.107 147 T CA 1.488 63.610 62.100 0.035 0.000 1.118 147 T CB -0.397 68.476 68.868 0.008 0.000 0.889 147 T HN 0.654 nan 8.240 nan 0.000 0.506 148 Q N -0.755 118.988 119.800 -0.095 0.000 2.472 148 Q HA 0.067 4.415 4.340 0.014 0.000 0.208 148 Q C 0.607 176.198 176.000 -0.681 0.000 0.958 148 Q CA 0.637 56.199 55.803 -0.403 0.000 0.932 148 Q CB -0.045 28.375 28.738 -0.530 0.000 1.007 148 Q HN 0.805 nan 8.270 nan 0.000 0.508 149 W N 0.023 121.314 121.300 -0.015 0.000 2.714 149 W HA 0.220 4.885 4.660 0.009 0.000 0.353 149 W C 0.640 177.153 176.519 -0.010 0.000 0.999 149 W CA -0.565 56.773 57.345 -0.013 0.000 1.629 149 W CB 0.835 30.287 29.460 -0.013 0.000 1.106 149 W HN -0.041 nan 8.180 nan 0.000 0.545 150 Q N 0.000 119.875 119.800 0.125 0.000 2.315 150 Q HA 0.000 4.349 4.340 0.014 0.000 0.214 150 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 150 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481