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_B 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 0.000 174.604 174.600 0.007 0.000 1.055 40 S CA 0.000 58.203 58.200 0.004 0.000 1.107 40 S CB 0.000 63.202 63.200 0.004 0.000 0.593 41 T N -2.557 112.001 114.554 0.006 0.000 3.041 41 T HA 0.279 4.638 4.350 0.014 0.000 0.276 41 T C -0.077 174.629 174.700 0.010 0.000 0.948 41 T CA -0.197 61.911 62.100 0.012 0.000 0.885 41 T CB 0.007 68.882 68.868 0.013 0.000 1.175 41 T HN 0.615 nan 8.240 nan 0.000 0.529 42 Q N 1.949 121.744 119.800 -0.008 0.000 2.352 42 Q HA 0.586 4.934 4.340 0.014 0.000 0.260 42 Q C -0.576 175.395 176.000 -0.048 0.000 0.976 42 Q CA 0.144 55.928 55.803 -0.032 0.000 0.881 42 Q CB 1.589 30.294 28.738 -0.055 0.000 1.235 42 Q HN 0.423 nan 8.270 nan 0.000 0.419 43 S N 1.196 116.861 115.700 -0.059 0.000 2.550 43 S HA 0.375 4.854 4.470 0.014 0.000 0.270 43 S C -0.989 173.553 174.600 -0.096 0.000 1.145 43 S CA -0.712 57.456 58.200 -0.052 0.000 0.852 43 S CB 0.977 64.215 63.200 0.063 0.000 1.119 43 S HN 0.563 nan 8.310 nan 0.000 0.465 47 D N 1.173 121.693 120.400 0.201 0.000 2.533 47 D HA 0.361 5.010 4.640 0.014 0.000 0.236 47 D C 1.422 177.794 176.300 0.121 0.000 1.137 47 D CA 2.224 56.321 54.000 0.162 0.000 0.867 47 D CB 0.755 41.653 40.800 0.162 0.000 1.170 47 D HN 0.542 nan 8.370 nan 0.000 0.474 48 G N 2.004 110.866 108.800 0.104 0.000 2.155 48 G HA2 -0.249 3.720 3.960 0.014 0.000 0.257 48 G HA3 -0.249 3.720 3.960 0.014 0.000 0.257 48 G C 0.279 175.226 174.900 0.078 0.000 0.983 48 G CA -0.273 44.872 45.100 0.076 0.000 0.676 48 G HN 0.468 nan 8.290 nan 0.000 0.528 49 I N 2.101 122.735 120.570 0.106 0.000 2.371 49 I HA 0.312 4.491 4.170 0.014 0.000 0.290 49 I C 1.038 177.203 176.117 0.080 0.000 1.028 49 I CA -0.607 60.756 61.300 0.105 0.000 1.345 49 I CB 0.937 39.037 38.000 0.167 0.000 1.407 49 I HN 0.306 nan 8.210 nan 0.000 0.501 50 S N 7.633 123.368 115.700 0.058 0.000 2.474 50 S HA 0.655 5.134 4.470 0.014 0.000 0.276 50 S C -0.283 174.339 174.600 0.037 0.000 1.227 50 S CA -0.771 57.454 58.200 0.042 0.000 1.050 50 S CB 0.865 64.084 63.200 0.032 0.000 0.939 50 S HN 0.422 nan 8.310 nan 0.000 0.490 51 L N 2.701 123.942 121.223 0.029 0.000 2.330 51 L HA 0.562 4.911 4.340 0.014 0.000 0.271 51 L C 1.008 177.887 176.870 0.015 0.000 1.013 51 L CA -1.011 53.840 54.840 0.017 0.000 0.816 51 L CB 1.909 43.970 42.059 0.003 0.000 1.287 51 L HN 0.820 nan 8.230 nan 0.000 0.435 52 T N -3.002 111.561 114.554 0.015 0.000 2.813 52 T HA 0.037 4.396 4.350 0.014 0.000 0.297 52 T C 0.867 175.585 174.700 0.030 0.000 1.036 52 T CA -0.336 61.780 62.100 0.027 0.000 1.044 52 T CB 1.292 70.185 68.868 0.042 0.000 0.993 52 T HN 0.683 nan 8.240 nan 0.000 0.535 53 E N -0.346 119.879 120.200 0.043 0.000 2.077 53 E HA -0.233 4.125 4.350 0.014 0.000 0.193 53 E C 1.870 178.518 176.600 0.080 0.000 0.989 53 E CA 1.761 58.189 56.400 0.046 0.000 0.800 53 E CB -0.592 29.133 29.700 0.040 0.000 0.746 53 E HN 0.898 nan 8.360 nan 0.000 0.452 54 H N -0.460 118.601 119.070 -0.016 0.000 2.389 54 H HA -0.056 4.508 4.556 0.014 0.000 0.299 54 H C 1.944 177.256 175.328 -0.027 0.000 1.081 54 H CA 1.442 57.478 56.048 -0.020 0.000 1.345 54 H CB 0.338 30.090 29.762 -0.017 0.000 1.393 54 H HN 0.277 nan 8.280 nan 0.000 0.520 55 Q N 0.253 120.005 119.800 -0.080 0.000 2.050 55 Q HA -0.159 4.189 4.340 0.014 0.000 0.202 55 Q C 2.549 178.473 176.000 -0.126 0.000 0.980 55 Q CA 1.258 56.974 55.803 -0.146 0.000 0.840 55 Q CB -0.054 28.637 28.738 -0.079 0.000 0.898 55 Q HN 0.357 nan 8.270 nan 0.000 0.424 56 R N 0.530 120.989 120.500 -0.069 0.000 2.081 56 R HA -0.234 4.114 4.340 0.014 0.000 0.235 56 R C 2.287 178.546 176.300 -0.067 0.000 1.131 56 R CA 1.687 57.749 56.100 -0.063 0.000 0.960 56 R CB -0.002 30.281 30.300 -0.027 0.000 0.856 56 R HN 0.118 nan 8.270 nan 0.000 0.436 57 Q N 0.715 120.487 119.800 -0.047 0.000 2.050 57 Q HA -0.113 4.235 4.340 0.014 0.000 0.202 57 Q C 0.308 176.264 176.000 -0.073 0.000 0.980 57 Q CA 1.541 57.324 55.803 -0.034 0.000 0.840 57 Q CB -0.017 28.736 28.738 0.025 0.000 0.898 57 Q HN 0.419 nan 8.270 nan 0.000 0.424 61 D N 1.661 122.028 120.400 -0.055 0.000 2.097 61 D HA -0.035 4.614 4.640 0.014 0.000 0.195 61 D C 0.984 177.257 176.300 -0.045 0.000 0.989 61 D CA 1.066 55.039 54.000 -0.045 0.000 0.827 61 D CB -0.076 40.698 40.800 -0.044 0.000 0.966 61 D HN 0.212 nan 8.370 nan 0.000 0.456 65 Q N 1.157 120.964 119.800 0.012 0.000 2.123 65 Q HA 0.141 4.489 4.340 0.014 0.000 0.199 65 Q C 1.679 177.724 176.000 0.075 0.000 0.966 65 Q CA 2.358 58.178 55.803 0.028 0.000 0.845 65 Q CB -0.219 28.512 28.738 -0.012 0.000 0.907 65 Q HN 0.471 nan 8.270 nan 0.000 0.439 66 A N 0.498 123.344 122.820 0.043 0.000 1.902 66 A HA -0.210 4.119 4.320 0.014 0.000 0.217 66 A C 2.126 179.740 177.584 0.050 0.000 1.181 66 A CA 1.616 53.679 52.037 0.042 0.000 0.623 66 A CB -0.492 18.523 19.000 0.026 0.000 0.818 66 A HN 0.410 nan 8.150 nan 0.000 0.443 67 R N -1.751 118.779 120.500 0.051 0.000 2.070 67 R HA -0.165 4.184 4.340 0.014 0.000 0.233 67 R C 2.262 178.600 176.300 0.062 0.000 1.137 67 R CA 1.705 57.832 56.100 0.045 0.000 0.945 67 R CB -0.629 29.694 30.300 0.038 0.000 0.845 67 R HN 0.815 nan 8.270 nan 0.000 0.430 68 H N 0.955 120.023 119.070 -0.004 0.000 2.357 68 H HA -0.150 4.414 4.556 0.014 0.000 0.296 68 H C 1.424 176.751 175.328 -0.001 0.000 1.108 68 H CA 2.127 58.173 56.048 -0.003 0.000 1.273 68 H CB 0.115 29.875 29.762 -0.004 0.000 1.367 68 H HN 0.280 nan 8.280 nan 0.000 0.498 69 E N -0.236 120.008 120.200 0.074 0.000 2.435 69 E HA -0.080 4.278 4.350 0.014 0.000 0.195 69 E C 0.441 177.026 176.600 -0.026 0.000 1.029 69 E CA -0.020 56.389 56.400 0.013 0.000 0.865 69 E CB 0.241 29.985 29.700 0.074 0.000 0.833 69 E HN 0.534 nan 8.360 nan 0.000 0.510 70 Q N 2.022 121.811 119.800 -0.019 0.000 2.314 70 Q HA 0.171 4.520 4.340 0.014 0.000 0.257 70 Q C -2.429 173.548 176.000 -0.039 0.000 0.975 70 Q CA -2.316 53.476 55.803 -0.018 0.000 0.933 70 Q CB 0.882 29.618 28.738 -0.003 0.000 1.195 70 Q HN -0.160 nan 8.270 nan 0.000 0.426 71 P HA 0.126 nan 4.420 nan 0.000 0.270 71 P C -2.434 174.848 177.300 -0.030 0.000 1.223 71 P CA -0.821 62.253 63.100 -0.043 0.000 0.785 71 P CB -0.011 31.669 31.700 -0.032 0.000 0.923 72 P HA 0.010 nan 4.420 nan 0.000 0.273 72 P C -0.484 176.807 177.300 -0.015 0.000 1.250 72 P CA -0.146 62.941 63.100 -0.021 0.000 0.793 72 P CB 0.318 32.005 31.700 -0.022 0.000 1.011 73 V N 1.978 121.886 119.914 -0.010 0.000 2.681 73 V HA -0.130 3.999 4.120 0.014 0.000 0.306 73 V C 1.404 177.494 176.094 -0.007 0.000 1.077 73 V CA 0.476 62.772 62.300 -0.007 0.000 1.224 73 V CB -0.878 30.942 31.823 -0.005 0.000 0.879 73 V HN 0.620 nan 8.190 nan 0.000 0.494 74 N N 4.571 123.269 118.700 -0.004 0.000 2.605 74 N HA 0.033 4.782 4.740 0.014 0.000 0.258 74 N C 0.731 176.240 175.510 -0.001 0.000 1.156 74 N CA 0.218 53.266 53.050 -0.003 0.000 1.008 74 N CB 1.216 39.702 38.487 -0.002 0.000 1.354 74 N HN 0.587 nan 8.380 nan 0.000 0.509 75 V N 3.046 122.958 119.914 -0.003 0.000 2.427 75 V HA -0.158 3.971 4.120 0.014 0.000 0.248 75 V C 2.096 178.191 176.094 0.001 0.000 1.051 75 V CA 2.295 64.593 62.300 -0.004 0.000 1.048 75 V CB -0.447 31.371 31.823 -0.008 0.000 0.666 75 V HN 0.698 nan 8.190 nan 0.000 0.456 76 S N -0.493 115.208 115.700 0.002 0.000 2.382 76 S HA -0.233 4.246 4.470 0.014 0.000 0.228 76 S C 1.865 176.472 174.600 0.012 0.000 1.027 76 S CA 2.002 60.206 58.200 0.006 0.000 0.991 76 S CB -0.414 62.788 63.200 0.003 0.000 0.823 76 S HN 0.816 nan 8.310 nan 0.000 0.469 77 E N 0.160 120.366 120.200 0.010 0.000 2.106 77 E HA -0.114 4.245 4.350 0.014 0.000 0.192 77 E C 2.006 178.621 176.600 0.025 0.000 0.984 77 E CA 1.191 57.599 56.400 0.015 0.000 0.806 77 E CB -0.217 29.489 29.700 0.010 0.000 0.750 77 E HN 0.381 nan 8.360 nan 0.000 0.458 78 L N 1.336 122.573 121.223 0.024 0.000 2.042 78 L HA -0.202 4.147 4.340 0.014 0.000 0.210 78 L C 2.099 179.005 176.870 0.061 0.000 1.076 78 L CA 1.702 56.564 54.840 0.036 0.000 0.749 78 L CB -0.577 41.493 42.059 0.017 0.000 0.893 78 L HN 0.073 nan 8.230 nan 0.000 0.432 79 E N -1.006 119.221 120.200 0.045 0.000 2.077 79 E HA -0.116 4.243 4.350 0.014 0.000 0.193 79 E C 0.882 177.537 176.600 0.092 0.000 0.989 79 E CA 1.146 57.587 56.400 0.067 0.000 0.800 79 E CB -0.207 29.514 29.700 0.035 0.000 0.746 79 E HN 0.442 nan 8.360 nan 0.000 0.452 83 R N 0.841 121.361 120.500 0.034 0.000 2.120 83 R HA 0.016 4.364 4.340 0.014 0.000 0.234 83 R C 1.750 178.022 176.300 -0.045 0.000 1.123 83 R CA 1.623 57.708 56.100 -0.024 0.000 0.975 83 R CB -0.088 30.231 30.300 0.032 0.000 0.866 83 R HN 0.323 nan 8.270 nan 0.000 0.446 84 L N 0.003 121.212 121.223 -0.024 0.000 2.056 84 L HA -0.143 4.205 4.340 0.014 0.000 0.207 84 L C 2.244 179.147 176.870 0.055 0.000 1.078 84 L CA 0.943 55.766 54.840 -0.029 0.000 0.749 84 L CB -0.327 41.696 42.059 -0.060 0.000 0.901 84 L HN 0.021 nan 8.230 nan 0.000 0.433 85 V N -0.474 119.478 119.914 0.064 0.000 2.809 85 V HA -0.165 3.963 4.120 0.014 0.000 0.256 85 V C 2.104 178.218 176.094 0.034 0.000 1.080 85 V CA 2.016 64.404 62.300 0.147 0.000 1.102 85 V CB -0.642 31.212 31.823 0.052 0.000 0.705 85 V HN 0.653 nan 8.190 nan 0.000 0.475 86 T N -2.423 112.073 114.554 -0.097 0.000 3.134 86 T HA 0.526 4.885 4.350 0.014 0.000 0.260 86 T C 0.570 175.253 174.700 -0.029 0.000 1.027 86 T CA 0.390 62.423 62.100 -0.111 0.000 0.913 86 T CB 0.167 68.878 68.868 -0.261 0.000 1.046 86 T HN 0.330 nan 8.240 nan 0.000 0.553 87 A N 1.361 124.195 122.820 0.024 0.000 2.425 87 A HA 0.343 4.672 4.320 0.014 0.000 0.242 87 A C 1.443 179.054 177.584 0.045 0.000 1.077 87 A CA -0.198 51.855 52.037 0.027 0.000 0.781 87 A CB 0.201 19.212 19.000 0.019 0.000 1.020 87 A HN 0.525 nan 8.150 nan 0.000 0.494 88 E N 0.855 121.071 120.200 0.027 0.000 2.110 88 E HA -0.168 4.190 4.350 0.014 0.000 0.193 88 E C -0.215 176.412 176.600 0.044 0.000 0.988 88 E CA 1.367 57.784 56.400 0.028 0.000 0.804 88 E CB -0.050 29.660 29.700 0.016 0.000 0.745 88 E HN 0.755 nan 8.360 nan 0.000 0.458 89 N N 0.145 118.871 118.700 0.044 0.000 2.569 89 N HA 0.152 4.901 4.740 0.014 0.000 0.254 89 N C -1.476 174.077 175.510 0.072 0.000 1.004 89 N CA -0.487 52.597 53.050 0.057 0.000 0.904 89 N CB 0.845 39.347 38.487 0.024 0.000 1.165 89 N HN 0.054 nan 8.380 nan 0.000 0.513 90 F N 2.227 122.164 119.950 -0.021 0.000 2.578 90 F HA 0.067 4.602 4.527 0.014 0.000 0.381 90 F C 0.270 176.059 175.800 -0.018 0.000 1.069 90 F CA 0.095 58.081 58.000 -0.023 0.000 1.231 90 F CB 0.486 39.471 39.000 -0.024 0.000 1.086 90 F HN 0.358 nan 8.300 nan 0.000 0.564 91 D N 5.805 125.786 120.400 -0.699 0.000 2.464 91 D HA 0.087 4.736 4.640 0.014 0.000 0.243 91 D C 0.754 176.667 176.300 -0.646 0.000 1.104 91 D CA -0.193 53.524 54.000 -0.472 0.000 0.883 91 D CB 0.732 41.370 40.800 -0.269 0.000 1.050 91 D HN 0.824 nan 8.370 nan 0.000 0.524 92 E N 2.728 122.639 120.200 -0.482 0.000 2.153 92 E HA -0.193 4.165 4.350 0.014 0.000 0.194 92 E C 0.971 177.465 176.600 -0.177 0.000 0.988 92 E CA 0.771 56.995 56.400 -0.292 0.000 0.811 92 E CB 0.319 30.017 29.700 -0.003 0.000 0.746 92 E HN 0.406 nan 8.360 nan 0.000 0.466 93 N N 0.473 119.089 118.700 -0.141 0.000 2.120 93 N HA -0.159 4.589 4.740 0.014 0.000 0.188 93 N C 1.716 177.163 175.510 -0.104 0.000 1.024 93 N CA 1.289 54.283 53.050 -0.093 0.000 0.852 93 N CB -0.332 38.113 38.487 -0.070 0.000 1.003 93 N HN 0.193 nan 8.380 nan 0.000 0.424 94 A N 0.937 123.670 122.820 -0.145 0.000 1.930 94 A HA -0.039 4.290 4.320 0.014 0.000 0.217 94 A C 2.558 180.067 177.584 -0.126 0.000 1.175 94 A CA 1.022 52.982 52.037 -0.128 0.000 0.627 94 A CB -0.691 18.224 19.000 -0.143 0.000 0.815 94 A HN 0.094 nan 8.150 nan 0.000 0.443 95 V N 0.069 119.872 119.914 -0.186 0.000 2.343 95 V HA -0.264 3.865 4.120 0.014 0.000 0.247 95 V C 2.658 178.720 176.094 -0.054 0.000 1.051 95 V CA 2.347 64.574 62.300 -0.121 0.000 1.036 95 V CB -0.778 30.954 31.823 -0.152 0.000 0.654 95 V HN 0.686 nan 8.190 nan 0.000 0.451 96 R N 0.169 120.636 120.500 -0.055 0.000 2.081 96 R HA -0.146 4.203 4.340 0.014 0.000 0.235 96 R C 2.292 178.577 176.300 -0.024 0.000 1.131 96 R CA 1.623 57.708 56.100 -0.025 0.000 0.960 96 R CB -0.455 29.832 30.300 -0.022 0.000 0.856 96 R HN 0.478 nan 8.270 nan 0.000 0.436 97 A N 0.452 123.251 122.820 -0.035 0.000 1.933 97 A HA -0.241 4.087 4.320 0.014 0.000 0.218 97 A C 2.061 179.632 177.584 -0.021 0.000 1.175 97 A CA 1.644 53.665 52.037 -0.027 0.000 0.628 97 A CB -0.546 18.434 19.000 -0.033 0.000 0.814 97 A HN 0.461 nan 8.150 nan 0.000 0.444 98 Q N -0.225 119.560 119.800 -0.025 0.000 2.119 98 Q HA 0.050 4.398 4.340 0.014 0.000 0.201 98 Q C 2.008 178.006 176.000 -0.004 0.000 0.972 98 Q CA 1.964 57.759 55.803 -0.014 0.000 0.847 98 Q CB -0.580 28.149 28.738 -0.016 0.000 0.903 98 Q HN 0.535 nan 8.270 nan 0.000 0.433 99 A N 0.299 123.118 122.820 -0.002 0.000 1.933 99 A HA -0.212 4.117 4.320 0.014 0.000 0.218 99 A C 1.905 179.490 177.584 0.002 0.000 1.175 99 A CA 1.632 53.673 52.037 0.005 0.000 0.628 99 A CB -0.554 18.452 19.000 0.010 0.000 0.814 99 A HN 0.556 nan 8.150 nan 0.000 0.444 100 E N 0.140 120.339 120.200 -0.002 0.000 2.051 100 E HA -0.139 4.219 4.350 0.014 0.000 0.192 100 E C 1.325 177.923 176.600 -0.002 0.000 0.991 100 E CA 0.959 57.357 56.400 -0.003 0.000 0.799 100 E CB -0.144 29.553 29.700 -0.006 0.000 0.748 100 E HN 0.620 nan 8.360 nan 0.000 0.449 104 N N 0.959 119.660 118.700 0.001 0.000 2.244 104 N HA -0.077 4.672 4.740 0.014 0.000 0.183 104 N C 1.390 176.901 175.510 0.001 0.000 1.016 104 N CA 1.557 54.607 53.050 0.001 0.000 0.866 104 N CB -0.172 38.315 38.487 -0.000 0.000 0.980 104 N HN 0.733 nan 8.380 nan 0.000 0.430 105 E N 0.709 120.910 120.200 0.001 0.000 2.106 105 E HA -0.172 4.187 4.350 0.014 0.000 0.192 105 E C 1.837 178.438 176.600 0.002 0.000 0.984 105 E CA 0.578 56.978 56.400 0.001 0.000 0.806 105 E CB -0.008 29.692 29.700 0.001 0.000 0.750 105 E HN 0.416 nan 8.360 nan 0.000 0.458 106 Q N 0.693 120.495 119.800 0.004 0.000 2.084 106 Q HA -0.183 4.166 4.340 0.014 0.000 0.202 106 Q C 2.195 178.198 176.000 0.005 0.000 0.978 106 Q CA 1.127 56.933 55.803 0.005 0.000 0.844 106 Q CB -0.020 28.721 28.738 0.006 0.000 0.898 106 Q HN 0.284 nan 8.270 nan 0.000 0.426 107 I N 0.589 121.161 120.570 0.004 0.000 2.163 107 I HA -0.311 3.867 4.170 0.014 0.000 0.243 107 I C 2.446 178.566 176.117 0.004 0.000 1.085 107 I CA 1.152 62.455 61.300 0.003 0.000 1.347 107 I CB -0.436 37.565 38.000 0.002 0.000 1.044 107 I HN 0.261 nan 8.210 nan 0.000 0.408 108 A N 0.731 123.553 122.820 0.003 0.000 1.908 108 A HA -0.221 4.107 4.320 0.014 0.000 0.218 108 A C 2.399 179.986 177.584 0.006 0.000 1.181 108 A CA 1.605 53.645 52.037 0.004 0.000 0.627 108 A CB -0.590 18.412 19.000 0.003 0.000 0.818 108 A HN 0.331 nan 8.150 nan 0.000 0.445 109 R N -0.770 119.734 120.500 0.006 0.000 2.081 109 R HA -0.147 4.202 4.340 0.014 0.000 0.235 109 R C 2.515 178.821 176.300 0.010 0.000 1.131 109 R CA 1.606 57.711 56.100 0.008 0.000 0.960 109 R CB -0.391 29.913 30.300 0.007 0.000 0.856 109 R HN 0.680 nan 8.270 nan 0.000 0.436 110 Q N 0.121 119.926 119.800 0.009 0.000 2.061 110 Q HA -0.158 4.191 4.340 0.014 0.000 0.204 110 Q C 2.226 178.232 176.000 0.009 0.000 0.984 110 Q CA 1.712 57.521 55.803 0.010 0.000 0.846 110 Q CB -0.059 28.683 28.738 0.007 0.000 0.902 110 Q HN 0.189 nan 8.270 nan 0.000 0.421 111 V N 0.518 120.437 119.914 0.008 0.000 2.358 111 V HA -0.161 3.967 4.120 0.014 0.000 0.246 111 V C 1.307 177.408 176.094 0.011 0.000 1.047 111 V CA 1.082 63.386 62.300 0.007 0.000 1.035 111 V CB -0.347 31.480 31.823 0.005 0.000 0.658 111 V HN 0.311 nan 8.190 nan 0.000 0.452 115 K N 0.801 121.217 120.400 0.027 0.000 2.026 115 K HA -0.112 4.217 4.320 0.014 0.000 0.208 115 K C 1.979 178.606 176.600 0.046 0.000 1.048 115 K CA 1.997 58.304 56.287 0.032 0.000 0.929 115 K CB -0.363 32.152 32.500 0.025 0.000 0.713 115 K HN 0.766 nan 8.250 nan 0.000 0.439 116 V N -0.189 119.753 119.914 0.046 0.000 2.427 116 V HA -0.205 3.923 4.120 0.014 0.000 0.248 116 V C 1.978 178.123 176.094 0.085 0.000 1.051 116 V CA 1.387 63.716 62.300 0.048 0.000 1.048 116 V CB -0.481 31.362 31.823 0.033 0.000 0.666 116 V HN 0.180 nan 8.190 nan 0.000 0.456 117 R N 0.886 121.461 120.500 0.124 0.000 2.092 117 R HA -0.078 4.271 4.340 0.014 0.000 0.231 117 R C 2.556 179.013 176.300 0.263 0.000 1.119 117 R CA 1.524 57.771 56.100 0.245 0.000 0.970 117 R CB -0.681 29.754 30.300 0.226 0.000 0.864 117 R HN 0.760 nan 8.270 nan 0.000 0.440 118 N N 1.291 120.077 118.700 0.144 0.000 2.120 118 N HA -0.186 4.563 4.740 0.014 0.000 0.188 118 N C 0.851 176.475 175.510 0.189 0.000 1.024 118 N CA 0.768 53.908 53.050 0.149 0.000 0.852 118 N CB 0.207 38.738 38.487 0.072 0.000 1.003 118 N HN 0.261 nan 8.380 nan 0.000 0.424 122 R N 0.984 121.548 120.500 0.107 0.000 2.280 122 R HA 0.122 4.470 4.340 0.014 0.000 0.207 122 R C 1.386 177.654 176.300 -0.053 0.000 1.043 122 R CA 1.489 57.587 56.100 -0.004 0.000 1.006 122 R CB -0.081 30.255 30.300 0.060 0.000 0.885 122 R HN 0.374 nan 8.270 nan 0.000 0.467 123 L N 0.455 121.650 121.223 -0.046 0.000 2.492 123 L HA 0.060 4.408 4.340 0.014 0.000 0.223 123 L C 0.540 177.363 176.870 -0.078 0.000 1.132 123 L CA 0.166 54.965 54.840 -0.069 0.000 0.850 123 L CB -0.077 41.927 42.059 -0.092 0.000 0.966 123 L HN 0.089 nan 8.230 nan 0.000 0.454 124 L N -0.139 121.022 121.223 -0.104 0.000 2.418 124 L HA 0.199 4.547 4.340 0.014 0.000 0.265 124 L C 0.938 177.734 176.870 -0.124 0.000 1.143 124 L CA -0.454 54.324 54.840 -0.105 0.000 0.809 124 L CB 1.002 42.985 42.059 -0.126 0.000 1.124 124 L HN 0.124 nan 8.230 nan 0.000 0.456 125 T N -1.543 112.964 114.554 -0.078 0.000 2.813 125 T HA 0.165 4.524 4.350 0.014 0.000 0.297 125 T C -1.897 172.753 174.700 -0.083 0.000 1.036 125 T CA -1.494 60.567 62.100 -0.065 0.000 1.044 125 T CB 1.053 69.902 68.868 -0.032 0.000 0.993 125 T HN 0.353 nan 8.240 nan 0.000 0.535 126 P HA -0.085 nan 4.420 nan 0.000 0.216 126 P C 1.268 178.552 177.300 -0.027 0.000 1.150 126 P CA 1.078 64.149 63.100 -0.048 0.000 0.843 126 P CB 0.043 31.728 31.700 -0.024 0.000 0.787 127 E N -0.451 119.739 120.200 -0.017 0.000 2.051 127 E HA -0.194 4.165 4.350 0.014 0.000 0.192 127 E C 2.161 178.763 176.600 0.003 0.000 0.991 127 E CA 1.284 57.683 56.400 -0.002 0.000 0.799 127 E CB -0.841 28.860 29.700 0.001 0.000 0.748 127 E HN 0.385 nan 8.360 nan 0.000 0.449 128 Q N 0.139 119.935 119.800 -0.006 0.000 2.119 128 Q HA -0.146 4.202 4.340 0.014 0.000 0.201 128 Q C 2.205 178.215 176.000 0.017 0.000 0.972 128 Q CA 1.158 56.968 55.803 0.012 0.000 0.847 128 Q CB -0.071 28.674 28.738 0.011 0.000 0.903 128 Q HN 0.375 nan 8.270 nan 0.000 0.433 129 Q N 0.008 119.786 119.800 -0.037 0.000 2.124 129 Q HA -0.127 4.222 4.340 0.014 0.000 0.202 129 Q C 2.071 178.127 176.000 0.093 0.000 0.977 129 Q CA 1.251 57.050 55.803 -0.008 0.000 0.850 129 Q CB -0.138 28.490 28.738 -0.184 0.000 0.901 129 Q HN 0.373 nan 8.270 nan 0.000 0.429 130 A N 0.231 123.082 122.820 0.051 0.000 1.930 130 A HA -0.104 4.224 4.320 0.014 0.000 0.217 130 A C 2.302 179.919 177.584 0.055 0.000 1.175 130 A CA 1.040 53.110 52.037 0.055 0.000 0.627 130 A CB -0.509 18.511 19.000 0.034 0.000 0.815 130 A HN 0.198 nan 8.150 nan 0.000 0.443 131 V N -0.068 119.875 119.914 0.049 0.000 2.295 131 V HA -0.252 3.876 4.120 0.014 0.000 0.246 131 V C 2.491 178.621 176.094 0.060 0.000 1.049 131 V CA 1.922 64.251 62.300 0.048 0.000 1.024 131 V CB -0.792 31.058 31.823 0.044 0.000 0.648 131 V HN 0.643 nan 8.190 nan 0.000 0.447 132 L N 0.301 121.571 121.223 0.077 0.000 2.012 132 L HA -0.208 4.141 4.340 0.014 0.000 0.210 132 L C 2.439 179.353 176.870 0.073 0.000 1.073 132 L CA 1.899 56.783 54.840 0.073 0.000 0.748 132 L CB -0.435 41.685 42.059 0.102 0.000 0.891 132 L HN 0.375 nan 8.230 nan 0.000 0.431 133 N N -0.260 118.492 118.700 0.087 0.000 2.188 133 N HA -0.232 4.517 4.740 0.014 0.000 0.184 133 N C 1.688 177.245 175.510 0.079 0.000 1.018 133 N CA 1.461 54.553 53.050 0.071 0.000 0.858 133 N CB -0.137 38.389 38.487 0.065 0.000 0.989 133 N HN 0.523 nan 8.380 nan 0.000 0.426 134 E N 1.336 121.573 120.200 0.061 0.000 2.072 134 E HA -0.114 4.244 4.350 0.014 0.000 0.191 134 E C 1.460 178.084 176.600 0.041 0.000 0.985 134 E CA 0.933 57.360 56.400 0.046 0.000 0.801 134 E CB 0.174 29.894 29.700 0.034 0.000 0.750 134 E HN 0.244 nan 8.360 nan 0.000 0.452 135 K N -0.229 120.198 120.400 0.045 0.000 2.097 135 K HA -0.184 4.144 4.320 0.014 0.000 0.206 135 K C 2.389 179.000 176.600 0.018 0.000 1.049 135 K CA 1.312 57.615 56.287 0.027 0.000 0.933 135 K CB -0.345 32.174 32.500 0.032 0.000 0.717 135 K HN 0.297 nan 8.250 nan 0.000 0.442 136 H N 1.073 120.128 119.070 -0.026 0.000 2.353 136 H HA -0.131 4.434 4.556 0.015 0.000 0.300 136 H C 2.245 177.559 175.328 -0.022 0.000 1.090 136 H CA 1.512 57.540 56.048 -0.034 0.000 1.327 136 H CB 0.343 30.072 29.762 -0.055 0.000 1.383 136 H HN 0.221 nan 8.280 nan 0.000 0.508 137 Q N 1.050 120.891 119.800 0.068 0.000 2.061 137 Q HA -0.179 4.169 4.340 0.014 0.000 0.204 137 Q C 2.146 178.127 176.000 -0.031 0.000 0.984 137 Q CA 1.645 57.464 55.803 0.028 0.000 0.846 137 Q CB -0.109 28.656 28.738 0.046 0.000 0.902 137 Q HN 0.647 nan 8.270 nan 0.000 0.421 138 Q N 0.128 119.909 119.800 -0.031 0.000 2.124 138 Q HA -0.088 4.260 4.340 0.014 0.000 0.202 138 Q C 1.206 177.163 176.000 -0.071 0.000 0.977 138 Q CA 0.568 56.347 55.803 -0.040 0.000 0.850 138 Q CB 0.005 28.725 28.738 -0.031 0.000 0.901 138 Q HN 0.207 nan 8.270 nan 0.000 0.429 142 Q N 0.612 120.447 119.800 0.059 0.000 2.170 142 Q HA 0.007 4.355 4.340 0.014 0.000 0.203 142 Q C 1.638 177.838 176.000 0.334 0.000 0.976 142 Q CA 1.568 57.467 55.803 0.160 0.000 0.858 142 Q CB 0.047 28.862 28.738 0.129 0.000 0.907 142 Q HN 0.342 nan 8.270 nan 0.000 0.433 143 L N 0.010 121.335 121.223 0.171 0.000 2.552 143 L HA -0.045 4.304 4.340 0.014 0.000 0.227 143 L C 1.485 178.382 176.870 0.045 0.000 1.146 143 L CA 0.583 55.472 54.840 0.081 0.000 0.858 143 L CB 0.085 42.147 42.059 0.005 0.000 0.969 143 L HN 0.082 nan 8.230 nan 0.000 0.451 144 R N -1.077 119.471 120.500 0.079 0.000 2.565 144 R HA 0.120 4.469 4.340 0.014 0.000 0.347 144 R C -0.362 175.987 176.300 0.081 0.000 1.010 144 R CA -0.080 56.053 56.100 0.054 0.000 1.126 144 R CB 0.508 30.826 30.300 0.030 0.000 1.331 144 R HN -0.018 nan 8.270 nan 0.000 0.552 145 D N 0.986 121.477 120.400 0.151 0.000 2.420 145 D HA 0.023 4.672 4.640 0.014 0.000 0.255 145 D C 0.782 177.220 176.300 0.230 0.000 1.185 145 D CA -0.301 53.782 54.000 0.138 0.000 0.904 145 D CB 1.764 42.617 40.800 0.088 0.000 1.102 145 D HN -0.195 nan 8.370 nan 0.000 0.534 146 V N 3.703 123.722 119.914 0.174 0.000 2.568 146 V HA -0.205 3.924 4.120 0.014 0.000 0.253 146 V C 2.153 178.365 176.094 0.195 0.000 1.072 146 V CA 3.019 65.444 62.300 0.208 0.000 1.084 146 V CB -0.482 31.404 31.823 0.105 0.000 0.676 146 V HN 0.785 nan 8.190 nan 0.000 0.469 147 T N -2.821 111.793 114.554 0.100 0.000 3.035 147 T HA -0.183 4.176 4.350 0.014 0.000 0.268 147 T C 1.616 176.297 174.700 -0.030 0.000 1.109 147 T CA 1.365 63.487 62.100 0.037 0.000 1.119 147 T CB -0.355 68.519 68.868 0.009 0.000 0.900 147 T HN 0.646 nan 8.240 nan 0.000 0.503 148 Q N -0.707 119.036 119.800 -0.094 0.000 2.472 148 Q HA 0.063 4.411 4.340 0.014 0.000 0.208 148 Q C 0.580 176.178 176.000 -0.669 0.000 0.958 148 Q CA 0.660 56.226 55.803 -0.396 0.000 0.932 148 Q CB -0.054 28.373 28.738 -0.517 0.000 1.007 148 Q HN 0.796 nan 8.270 nan 0.000 0.508 149 W N 0.154 121.445 121.300 -0.015 0.000 2.714 149 W HA 0.222 4.888 4.660 0.009 0.000 0.353 149 W C 0.574 177.087 176.519 -0.010 0.000 0.999 149 W CA -0.556 56.781 57.345 -0.013 0.000 1.629 149 W CB 0.855 30.307 29.460 -0.013 0.000 1.106 149 W HN -0.039 nan 8.180 nan 0.000 0.545 150 Q N 0.000 119.875 119.800 0.124 0.000 2.315 150 Q HA 0.000 4.348 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