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 3nqr_1_D DATA FIRST_RESID 67 DATA SEQUENCE QRVRDIXIPR SQXITLKRNQ TLDECLDVII ESAHSRFPVI SEDKDHIEGI DATA SEQUENCE LXAKDLLPFX RSDAEAFSXD KVLRTAVVVP ESKRVDRXLK EFRSQRYHXA DATA SEQUENCE IVIDEFGGVS GLVTIEDILE LIV 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 67 Q HA 0.000 nan 4.340 nan 0.000 0.214 67 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 67 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 67 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 68 R N 2.203 122.698 120.500 -0.008 0.000 2.828 68 R HA 0.478 4.818 4.340 0.000 0.000 0.264 68 R C 0.610 176.905 176.300 -0.008 0.000 1.022 68 R CA -0.692 55.400 56.100 -0.012 0.000 1.021 68 R CB 0.569 30.860 30.300 -0.015 0.000 1.163 68 R HN 0.540 nan 8.270 nan 0.000 0.494 69 V N 1.854 121.760 119.914 -0.013 0.000 2.324 69 V HA -0.289 3.831 4.120 0.000 0.000 0.250 69 V C 2.622 178.717 176.094 0.000 0.000 1.060 69 V CA 2.257 64.553 62.300 -0.007 0.000 1.042 69 V CB -0.551 31.260 31.823 -0.020 0.000 0.650 69 V HN 0.681 nan 8.190 nan 0.000 0.450 70 R N 0.125 120.623 120.500 -0.004 0.000 2.133 70 R HA -0.230 4.110 4.340 0.000 0.000 0.247 70 R C 1.850 178.153 176.300 0.005 0.000 1.151 70 R CA 2.186 58.286 56.100 0.001 0.000 0.971 70 R CB -0.369 29.929 30.300 -0.003 0.000 0.866 70 R HN 0.580 nan 8.270 nan 0.000 0.447 71 D N 0.334 120.736 120.400 0.003 0.000 2.312 71 D HA -0.010 4.630 4.640 0.000 0.000 0.211 71 D C 1.161 177.465 176.300 0.007 0.000 0.964 71 D CA 1.044 55.047 54.000 0.004 0.000 0.877 71 D CB 0.047 40.848 40.800 0.002 0.000 0.924 71 D HN 0.447 nan 8.370 nan 0.000 0.515 75 P HA 0.273 nan 4.420 nan 0.000 0.269 75 P C 1.037 178.351 177.300 0.024 0.000 1.215 75 P CA -0.293 62.819 63.100 0.021 0.000 0.780 75 P CB 1.047 32.760 31.700 0.022 0.000 0.898 76 R N 2.169 122.687 120.500 0.030 0.000 2.134 76 R HA -0.228 4.112 4.340 0.000 0.000 0.248 76 R C 1.943 178.266 176.300 0.038 0.000 1.143 76 R CA 2.704 58.826 56.100 0.036 0.000 0.957 76 R CB -0.833 29.491 30.300 0.041 0.000 0.867 76 R HN 0.635 nan 8.270 nan 0.000 0.441 77 S N -0.347 115.374 115.700 0.035 0.000 2.440 77 S HA -0.157 4.313 4.470 0.000 0.000 0.238 77 S C 0.864 175.487 174.600 0.038 0.000 1.010 77 S CA 0.714 58.935 58.200 0.036 0.000 0.972 77 S CB -0.098 63.120 63.200 0.031 0.000 0.774 77 S HN 0.450 nan 8.310 nan 0.000 0.501 81 T N 4.287 118.978 114.554 0.227 0.000 2.926 81 T HA 0.941 5.292 4.350 0.000 0.000 0.289 81 T C -0.498 174.282 174.700 0.133 0.000 1.054 81 T CA -0.821 61.403 62.100 0.206 0.000 1.015 81 T CB 2.569 71.515 68.868 0.130 0.000 1.167 81 T HN 0.354 nan 8.240 nan 0.000 0.526 82 L N 0.546 121.830 121.223 0.101 0.000 2.341 82 L HA 0.658 4.998 4.340 0.000 0.000 0.267 82 L C -0.360 176.537 176.870 0.044 0.000 1.009 82 L CA -1.341 53.512 54.840 0.022 0.000 0.819 82 L CB 2.244 44.284 42.059 -0.031 0.000 1.323 82 L HN 0.561 nan 8.230 nan 0.000 0.425 83 K N 0.542 120.957 120.400 0.025 0.000 2.143 83 K HA 0.256 4.576 4.320 0.000 0.000 0.272 83 K C 0.682 177.305 176.600 0.038 0.000 1.001 83 K CA -0.312 55.994 56.287 0.031 0.000 0.915 83 K CB 1.293 33.803 32.500 0.017 0.000 1.047 83 K HN 0.347 nan 8.250 nan 0.000 0.458 84 R N 1.788 122.311 120.500 0.038 0.000 2.127 84 R HA -0.164 4.176 4.340 0.000 0.000 0.238 84 R C 0.630 176.948 176.300 0.030 0.000 1.134 84 R CA 2.036 58.158 56.100 0.037 0.000 0.975 84 R CB -0.024 30.293 30.300 0.028 0.000 0.865 84 R HN 0.692 nan 8.270 nan 0.000 0.447 85 N N 0.087 118.801 118.700 0.023 0.000 2.295 85 N HA -0.019 4.721 4.740 0.000 0.000 0.221 85 N C -0.731 174.797 175.510 0.030 0.000 1.129 85 N CA -0.099 52.962 53.050 0.019 0.000 0.836 85 N CB 0.248 38.739 38.487 0.006 0.000 1.040 85 N HN 0.237 nan 8.380 nan 0.000 0.494 86 Q N 0.015 119.841 119.800 0.044 0.000 2.293 86 Q HA 0.192 4.532 4.340 0.000 0.000 0.251 86 Q C -0.098 175.939 176.000 0.062 0.000 0.930 86 Q CA -0.232 55.588 55.803 0.029 0.000 0.893 86 Q CB 1.158 29.894 28.738 -0.003 0.000 1.215 86 Q HN 0.183 nan 8.270 nan 0.000 0.425 87 T N 0.777 115.338 114.554 0.012 0.000 2.813 87 T HA 0.020 4.370 4.350 0.000 0.000 0.297 87 T C 1.124 175.738 174.700 -0.143 0.000 1.036 87 T CA -0.503 61.596 62.100 -0.003 0.000 1.044 87 T CB 0.447 69.299 68.868 -0.027 0.000 0.993 87 T HN 0.532 nan 8.240 nan 0.000 0.535 88 L N 2.543 123.602 121.223 -0.273 0.000 2.042 88 L HA -0.044 4.296 4.340 0.000 0.000 0.210 88 L C 2.139 178.803 176.870 -0.344 0.000 1.076 88 L CA 2.072 56.555 54.840 -0.596 0.000 0.749 88 L CB -0.860 40.834 42.059 -0.609 0.000 0.893 88 L HN 0.702 nan 8.230 nan 0.000 0.432 89 D N -0.546 119.734 120.400 -0.200 0.000 2.117 89 D HA -0.236 4.404 4.640 0.000 0.000 0.197 89 D C 2.043 178.261 176.300 -0.137 0.000 0.987 89 D CA 1.516 55.429 54.000 -0.144 0.000 0.829 89 D CB 0.083 40.828 40.800 -0.092 0.000 0.961 89 D HN 0.593 nan 8.370 nan 0.000 0.460 90 E N -0.008 120.117 120.200 -0.125 0.000 2.077 90 E HA -0.152 4.198 4.350 0.000 0.000 0.193 90 E C 2.198 178.713 176.600 -0.142 0.000 0.989 90 E CA 0.955 57.292 56.400 -0.106 0.000 0.800 90 E CB 0.091 29.746 29.700 -0.075 0.000 0.746 90 E HN 0.187 nan 8.360 nan 0.000 0.452 91 C N 0.505 119.689 119.300 -0.193 0.000 2.413 91 C HA -0.141 4.319 4.460 0.000 0.000 0.276 91 C C 2.614 177.447 174.990 -0.261 0.000 1.236 91 C CA 0.572 59.442 59.018 -0.246 0.000 1.735 91 C CB -1.081 26.477 27.740 -0.303 0.000 2.031 91 C HN 0.475 nan 8.230 nan 0.000 0.474 92 L N 0.734 121.815 121.223 -0.236 0.000 2.012 92 L HA -0.196 4.144 4.340 0.000 0.000 0.210 92 L C 2.373 179.158 176.870 -0.142 0.000 1.073 92 L CA 1.592 56.322 54.840 -0.184 0.000 0.748 92 L CB -0.878 41.089 42.059 -0.154 0.000 0.891 92 L HN 0.332 nan 8.230 nan 0.000 0.431 93 D N -0.190 120.136 120.400 -0.122 0.000 2.116 93 D HA -0.176 4.464 4.640 0.000 0.000 0.193 93 D C 2.304 178.551 176.300 -0.088 0.000 0.998 93 D CA 1.346 55.293 54.000 -0.088 0.000 0.836 93 D CB -0.303 40.454 40.800 -0.072 0.000 0.951 93 D HN 0.110 nan 8.370 nan 0.000 0.449 94 V N 1.050 120.891 119.914 -0.122 0.000 2.295 94 V HA -0.211 3.909 4.120 0.000 0.000 0.246 94 V C 2.558 178.572 176.094 -0.133 0.000 1.049 94 V CA 1.107 63.337 62.300 -0.117 0.000 1.024 94 V CB -0.351 31.380 31.823 -0.154 0.000 0.648 94 V HN 0.180 nan 8.190 nan 0.000 0.447 95 I N -0.382 120.026 120.570 -0.270 0.000 2.163 95 I HA -0.276 3.894 4.170 0.000 0.000 0.243 95 I C 2.301 178.423 176.117 0.009 0.000 1.085 95 I CA 1.883 63.060 61.300 -0.206 0.000 1.347 95 I CB -0.332 37.498 38.000 -0.284 0.000 1.044 95 I HN 0.229 nan 8.210 nan 0.000 0.408 96 I N 0.423 120.969 120.570 -0.039 0.000 2.142 96 I HA -0.301 3.869 4.170 0.000 0.000 0.240 96 I C 2.636 178.743 176.117 -0.016 0.000 1.078 96 I CA 1.523 62.811 61.300 -0.020 0.000 1.343 96 I CB -0.344 37.634 38.000 -0.036 0.000 1.046 96 I HN 0.229 nan 8.210 nan 0.000 0.405 97 E N 1.176 121.364 120.200 -0.020 0.000 2.077 97 E HA -0.213 4.137 4.350 0.000 0.000 0.193 97 E C 2.198 178.784 176.600 -0.022 0.000 0.989 97 E CA 2.022 58.412 56.400 -0.017 0.000 0.800 97 E CB -0.113 29.580 29.700 -0.012 0.000 0.746 97 E HN 0.507 nan 8.360 nan 0.000 0.452 98 S N -0.551 115.150 115.700 0.002 0.000 2.436 98 S HA 0.184 4.654 4.470 0.000 0.000 0.228 98 S C 1.595 176.022 174.600 -0.287 0.000 1.014 98 S CA 0.781 58.933 58.200 -0.079 0.000 0.950 98 S CB -0.029 63.251 63.200 0.135 0.000 0.784 98 S HN 0.741 nan 8.310 nan 0.000 0.504 99 A N 0.504 123.259 122.820 -0.109 0.000 2.979 99 A HA -0.185 4.135 4.320 0.000 0.000 0.260 99 A C 0.344 177.871 177.584 -0.096 0.000 1.282 99 A CA 1.139 53.118 52.037 -0.097 0.000 0.971 99 A CB -2.775 16.155 19.000 -0.117 0.000 1.124 99 A HN 0.774 nan 8.150 nan 0.000 0.826 100 H N -0.255 118.883 119.070 0.113 0.000 2.546 100 H HA 0.467 5.023 4.556 0.000 0.000 0.365 100 H C 1.587 176.866 175.328 -0.082 0.000 1.220 100 H CA 0.141 56.123 56.048 -0.109 0.000 1.386 100 H CB 1.094 30.585 29.762 -0.452 0.000 1.510 100 H HN 0.283 nan 8.280 nan 0.000 0.591 101 S N 0.705 116.379 115.700 -0.043 0.000 2.421 101 S HA 0.100 4.570 4.470 0.000 0.000 0.224 101 S C 0.670 175.238 174.600 -0.055 0.000 1.035 101 S CA 0.517 58.711 58.200 -0.011 0.000 0.953 101 S CB 0.465 63.629 63.200 -0.061 0.000 0.810 101 S HN 0.425 nan 8.310 nan 0.000 0.497 102 R N -0.413 119.869 120.500 -0.363 0.000 2.795 102 R HA 0.628 4.968 4.340 0.000 0.000 0.275 102 R C -1.824 174.050 176.300 -0.710 0.000 0.981 102 R CA -0.485 55.459 56.100 -0.260 0.000 0.917 102 R CB 1.492 31.717 30.300 -0.126 0.000 1.202 102 R HN 0.094 nan 8.270 nan 0.000 0.469 103 F N 0.980 120.959 119.950 0.049 0.000 2.574 103 F HA 0.362 4.889 4.527 -0.000 0.000 0.313 103 F C -2.284 173.548 175.800 0.053 0.000 1.130 103 F CA -2.455 55.573 58.000 0.048 0.000 0.936 103 F CB 2.065 41.101 39.000 0.060 0.000 1.219 103 F HN 0.225 nan 8.300 nan 0.000 0.445 104 P HA 0.169 nan 4.420 nan 0.000 0.271 104 P C -0.827 176.575 177.300 0.170 0.000 1.216 104 P CA -0.173 63.017 63.100 0.150 0.000 0.776 104 P CB 0.934 32.700 31.700 0.109 0.000 0.881 105 V N 4.754 124.749 119.914 0.135 0.000 2.398 105 V HA 0.420 4.540 4.120 0.000 0.000 0.286 105 V C 0.569 176.719 176.094 0.094 0.000 1.026 105 V CA -0.482 61.886 62.300 0.113 0.000 0.868 105 V CB 0.858 32.744 31.823 0.105 0.000 0.982 105 V HN 0.423 nan 8.190 nan 0.000 0.443 106 I N 2.174 122.795 120.570 0.085 0.000 2.910 106 I HA 0.785 4.955 4.170 0.000 0.000 0.310 106 I C 0.679 176.835 176.117 0.065 0.000 1.043 106 I CA -0.371 60.980 61.300 0.085 0.000 1.053 106 I CB 2.396 40.449 38.000 0.087 0.000 1.242 106 I HN 0.586 nan 8.210 nan 0.000 0.452 107 S N 1.801 117.542 115.700 0.068 0.000 3.037 107 S HA 0.238 4.708 4.470 0.000 0.000 0.173 107 S C 1.270 175.853 174.600 -0.028 0.000 0.681 107 S CA 0.024 58.238 58.200 0.023 0.000 0.807 107 S CB -0.589 62.629 63.200 0.030 0.000 0.789 107 S HN 0.786 nan 8.310 nan 0.000 0.637 108 E N 1.953 122.080 120.200 -0.122 0.000 2.047 108 E HA 0.051 4.402 4.350 0.000 0.000 0.191 108 E C -0.082 176.460 176.600 -0.095 0.000 0.987 108 E CA 1.461 57.738 56.400 -0.205 0.000 0.799 108 E CB -0.156 29.231 29.700 -0.523 0.000 0.752 108 E HN 0.804 nan 8.360 nan 0.000 0.449 109 D N -2.277 118.113 120.400 -0.018 0.000 2.851 109 D HA 0.111 4.751 4.640 0.000 0.000 0.339 109 D C -0.189 176.187 176.300 0.125 0.000 1.347 109 D CA -0.743 53.292 54.000 0.058 0.000 0.888 109 D CB 0.229 41.067 40.800 0.063 0.000 1.431 109 D HN -0.268 nan 8.370 nan 0.000 0.509 110 K N -0.774 119.691 120.400 0.108 0.000 2.439 110 K HA 0.023 4.343 4.320 0.000 0.000 0.197 110 K C 0.228 176.892 176.600 0.107 0.000 1.041 110 K CA 0.664 57.012 56.287 0.100 0.000 0.970 110 K CB -0.057 32.488 32.500 0.076 0.000 0.773 110 K HN 0.324 nan 8.250 nan 0.000 0.479 111 D N 0.103 120.589 120.400 0.144 0.000 2.355 111 D HA -0.029 4.611 4.640 0.000 0.000 0.218 111 D C -0.123 176.148 176.300 -0.049 0.000 1.004 111 D CA 0.790 54.824 54.000 0.057 0.000 0.880 111 D CB 0.213 41.034 40.800 0.034 0.000 0.911 111 D HN 0.256 nan 8.370 nan 0.000 0.528 112 H N 0.166 119.254 119.070 0.031 0.000 2.486 112 H HA 0.357 4.913 4.556 -0.000 0.000 0.239 112 H C -0.101 175.247 175.328 0.033 0.000 1.480 112 H CA -0.279 55.786 56.048 0.029 0.000 1.324 112 H CB 0.049 29.826 29.762 0.024 0.000 1.486 112 H HN -0.070 nan 8.280 nan 0.000 0.544 113 I N 1.977 122.603 120.570 0.094 0.000 2.352 113 I HA 0.043 4.213 4.170 0.000 0.000 0.290 113 I C 0.794 176.953 176.117 0.071 0.000 1.036 113 I CA -0.161 61.188 61.300 0.082 0.000 1.336 113 I CB 1.313 39.352 38.000 0.065 0.000 1.407 113 I HN 0.491 nan 8.210 nan 0.000 0.497 114 E N 4.503 124.749 120.200 0.076 0.000 2.400 114 E HA 0.256 4.606 4.350 0.000 0.000 0.195 114 E C 0.805 177.438 176.600 0.055 0.000 1.012 114 E CA 0.103 56.540 56.400 0.062 0.000 0.875 114 E CB 0.802 30.538 29.700 0.060 0.000 0.859 114 E HN 0.895 nan 8.360 nan 0.000 0.498 115 G N 0.205 109.045 108.800 0.067 0.000 2.317 115 G HA2 0.319 4.279 3.960 0.000 0.000 0.293 115 G HA3 0.319 4.279 3.960 0.000 0.000 0.293 115 G C -1.681 173.275 174.900 0.093 0.000 1.287 115 G CA -0.828 44.314 45.100 0.069 0.000 0.850 115 G HN -0.058 nan 8.290 nan 0.000 0.515 116 I N 0.752 121.383 120.570 0.103 0.000 2.545 116 I HA 0.653 4.823 4.170 0.000 0.000 0.292 116 I C -0.038 176.165 176.117 0.143 0.000 1.040 116 I CA -0.576 60.801 61.300 0.129 0.000 1.068 116 I CB 1.303 39.379 38.000 0.126 0.000 1.251 116 I HN 0.732 nan 8.210 nan 0.000 0.424 120 K N 0.513 120.973 120.400 0.100 0.000 2.147 120 K HA -0.153 4.167 4.320 0.000 0.000 0.205 120 K C 0.320 176.970 176.600 0.083 0.000 1.049 120 K CA 1.753 58.082 56.287 0.070 0.000 0.936 120 K CB -0.363 32.160 32.500 0.038 0.000 0.722 120 K HN 0.249 nan 8.250 nan 0.000 0.446 121 D N 1.345 121.811 120.400 0.110 0.000 2.384 121 D HA -0.059 4.581 4.640 0.000 0.000 0.222 121 D C 1.722 178.157 176.300 0.225 0.000 0.976 121 D CA 0.627 54.708 54.000 0.135 0.000 0.915 121 D CB 0.035 40.926 40.800 0.152 0.000 0.896 121 D HN 0.312 nan 8.370 nan 0.000 0.523 122 L N -0.173 121.191 121.223 0.235 0.000 2.341 122 L HA 0.017 4.357 4.340 0.000 0.000 0.214 122 L C 2.255 179.293 176.870 0.280 0.000 1.115 122 L CA 0.108 55.160 54.840 0.353 0.000 0.820 122 L CB -0.093 42.072 42.059 0.177 0.000 0.944 122 L HN 0.025 nan 8.230 nan 0.000 0.452 123 L N 0.349 121.643 121.223 0.119 0.000 2.081 123 L HA -0.183 4.157 4.340 0.000 0.000 0.212 123 L C -0.052 176.803 176.870 -0.024 0.000 1.080 123 L CA 1.372 56.242 54.840 0.050 0.000 0.754 123 L CB -1.835 40.237 42.059 0.021 0.000 0.893 123 L HN 0.273 nan 8.230 nan 0.000 0.433 124 P HA -0.146 nan 4.420 nan 0.000 0.221 124 P C 0.357 177.439 177.300 -0.364 0.000 1.145 124 P CA 1.040 63.954 63.100 -0.310 0.000 0.795 124 P CB -0.013 31.400 31.700 -0.479 0.000 0.775 128 S N 0.634 116.343 115.700 0.014 0.000 2.370 128 S HA -0.142 4.328 4.470 0.000 0.000 0.226 128 S C 0.555 175.168 174.600 0.023 0.000 1.033 128 S CA 1.744 59.955 58.200 0.019 0.000 1.011 128 S CB -0.151 63.056 63.200 0.012 0.000 0.852 128 S HN 0.684 nan 8.310 nan 0.000 0.457 129 D N 2.117 122.526 120.400 0.016 0.000 2.427 129 D HA 0.596 5.236 4.640 0.000 0.000 0.224 129 D C 0.356 176.670 176.300 0.024 0.000 1.157 129 D CA 0.243 54.254 54.000 0.018 0.000 0.828 129 D CB 0.311 41.116 40.800 0.009 0.000 0.974 129 D HN 0.605 nan 8.370 nan 0.000 0.498 130 A N 0.650 123.492 122.820 0.037 0.000 2.406 130 A HA 0.517 4.837 4.320 0.000 0.000 0.243 130 A C 0.889 178.537 177.584 0.106 0.000 1.082 130 A CA -0.223 51.847 52.037 0.056 0.000 0.786 130 A CB 0.071 19.119 19.000 0.080 0.000 1.029 130 A HN 0.281 nan 8.150 nan 0.000 0.495 131 E N -0.067 120.215 120.200 0.137 0.000 2.351 131 E HA 0.561 4.911 4.350 0.000 0.000 0.255 131 E C 0.411 177.163 176.600 0.253 0.000 1.188 131 E CA -0.320 56.174 56.400 0.155 0.000 0.940 131 E CB 0.381 30.164 29.700 0.139 0.000 1.094 131 E HN 1.985 nan 8.360 nan 0.000 0.474 132 A N 0.112 123.030 122.820 0.164 0.000 2.425 132 A HA 0.506 4.826 4.320 0.000 0.000 0.249 132 A C 0.047 177.655 177.584 0.039 0.000 1.084 132 A CA -0.325 51.787 52.037 0.125 0.000 0.781 132 A CB -0.267 18.766 19.000 0.056 0.000 1.019 132 A HN 1.035 nan 8.150 nan 0.000 0.490 133 F N 3.248 123.009 119.950 -0.315 0.000 2.563 133 F HA 0.410 4.938 4.527 0.000 0.000 0.363 133 F C 0.722 176.257 175.800 -0.442 0.000 1.123 133 F CA 1.117 58.590 58.000 -0.878 0.000 1.307 133 F CB 0.552 39.041 39.000 -0.852 0.000 1.115 133 F HN 0.755 nan 8.300 nan 0.000 0.592 137 K N 2.131 122.493 120.400 -0.064 0.000 2.487 137 K HA 0.150 4.470 4.320 0.000 0.000 0.192 137 K C 1.444 178.094 176.600 0.084 0.000 1.027 137 K CA 0.889 57.191 56.287 0.025 0.000 1.054 137 K CB 0.481 33.025 32.500 0.073 0.000 0.824 137 K HN 0.225 nan 8.250 nan 0.000 0.510 138 V N -2.430 117.530 119.914 0.077 0.000 3.562 138 V HA 0.231 4.351 4.120 0.000 0.000 0.270 138 V C 0.449 176.607 176.094 0.106 0.000 1.418 138 V CA -0.633 61.750 62.300 0.138 0.000 1.033 138 V CB -0.179 31.790 31.823 0.243 0.000 0.820 138 V HN 0.120 nan 8.190 nan 0.000 0.441 139 L N 3.305 124.571 121.223 0.072 0.000 2.499 139 L HA 0.450 4.790 4.340 0.000 0.000 0.273 139 L C 0.186 177.094 176.870 0.064 0.000 1.195 139 L CA 0.643 55.527 54.840 0.072 0.000 0.882 139 L CB 0.110 42.198 42.059 0.047 0.000 1.133 139 L HN 0.309 nan 8.230 nan 0.000 0.483 140 R N 2.117 122.660 120.500 0.072 0.000 2.732 140 R HA 0.453 4.793 4.340 0.000 0.000 0.278 140 R C -0.290 176.038 176.300 0.048 0.000 0.976 140 R CA -0.608 55.526 56.100 0.058 0.000 0.963 140 R CB 0.702 31.043 30.300 0.068 0.000 1.150 140 R HN 0.755 nan 8.270 nan 0.000 0.478 141 T N -1.303 113.266 114.554 0.025 0.000 2.940 141 T HA 0.418 4.768 4.350 0.000 0.000 0.309 141 T C 0.303 175.008 174.700 0.009 0.000 1.056 141 T CA -0.550 61.556 62.100 0.011 0.000 1.137 141 T CB 0.619 69.478 68.868 -0.014 0.000 0.976 141 T HN 0.547 nan 8.240 nan 0.000 0.547 142 A N 3.757 126.588 122.820 0.018 0.000 2.301 142 A HA 0.613 4.933 4.320 0.000 0.000 0.298 142 A C 0.116 177.697 177.584 -0.005 0.000 1.185 142 A CA -0.848 51.209 52.037 0.033 0.000 0.830 142 A CB 0.605 19.638 19.000 0.056 0.000 1.112 142 A HN 0.895 nan 8.150 nan 0.000 0.508 143 V N 3.466 123.371 119.914 -0.015 0.000 2.465 143 V HA 0.324 4.444 4.120 0.000 0.000 0.279 143 V C 0.054 176.172 176.094 0.040 0.000 1.045 143 V CA -0.341 61.923 62.300 -0.060 0.000 0.938 143 V CB 1.288 32.953 31.823 -0.263 0.000 0.986 143 V HN 0.606 nan 8.190 nan 0.000 0.467 144 V N 5.976 125.894 119.914 0.008 0.000 2.435 144 V HA 0.667 4.787 4.120 0.000 0.000 0.290 144 V C -0.109 175.984 176.094 -0.001 0.000 1.030 144 V CA -0.399 61.909 62.300 0.014 0.000 0.881 144 V CB 1.820 33.643 31.823 -0.001 0.000 0.983 144 V HN 0.783 nan 8.190 nan 0.000 0.445 145 V N 3.275 123.187 119.914 -0.003 0.000 3.040 145 V HA 0.823 4.943 4.120 0.000 0.000 0.312 145 V C -2.860 173.218 176.094 -0.027 0.000 1.115 145 V CA -2.515 59.769 62.300 -0.027 0.000 0.998 145 V CB 2.484 34.274 31.823 -0.054 0.000 1.042 145 V HN 0.671 nan 8.190 nan 0.000 0.433 146 P HA 0.334 nan 4.420 nan 0.000 0.284 146 P C 0.353 177.632 177.300 -0.035 0.000 1.258 146 P CA -0.223 62.855 63.100 -0.037 0.000 0.824 146 P CB 1.220 32.893 31.700 -0.045 0.000 1.038 147 E N 0.604 120.786 120.200 -0.031 0.000 2.265 147 E HA -0.144 4.206 4.350 0.000 0.000 0.196 147 E C 1.142 177.725 176.600 -0.028 0.000 0.996 147 E CA 1.347 57.733 56.400 -0.024 0.000 0.832 147 E CB -0.527 29.164 29.700 -0.015 0.000 0.756 147 E HN 0.393 nan 8.360 nan 0.000 0.491 148 S N 0.611 116.289 115.700 -0.037 0.000 2.561 148 S HA -0.058 4.412 4.470 0.000 0.000 0.225 148 S C 0.949 175.528 174.600 -0.035 0.000 0.977 148 S CA -0.066 58.113 58.200 -0.036 0.000 0.926 148 S CB -0.250 62.925 63.200 -0.042 0.000 0.769 148 S HN 0.201 nan 8.310 nan 0.000 0.533 149 K N 2.110 122.486 120.400 -0.040 0.000 2.489 149 K HA 0.033 4.353 4.320 0.000 0.000 0.278 149 K C -0.251 176.325 176.600 -0.040 0.000 1.000 149 K CA -0.222 56.038 56.287 -0.045 0.000 1.012 149 K CB 0.397 32.861 32.500 -0.060 0.000 0.903 149 K HN 0.296 nan 8.250 nan 0.000 0.485 150 R N 2.590 123.068 120.500 -0.036 0.000 2.491 150 R HA 0.000 4.340 4.340 0.000 0.000 0.283 150 R C 1.384 177.665 176.300 -0.032 0.000 1.072 150 R CA -0.534 55.548 56.100 -0.029 0.000 1.048 150 R CB 0.672 30.957 30.300 -0.025 0.000 0.983 150 R HN 0.474 nan 8.270 nan 0.000 0.450 151 V N 2.593 122.495 119.914 -0.020 0.000 2.469 151 V HA -0.284 3.836 4.120 0.000 0.000 0.251 151 V C 1.750 177.838 176.094 -0.011 0.000 1.064 151 V CA 2.292 64.585 62.300 -0.012 0.000 1.066 151 V CB -0.690 31.134 31.823 0.002 0.000 0.667 151 V HN 0.864 nan 8.190 nan 0.000 0.461 152 D N 0.246 120.638 120.400 -0.013 0.000 2.144 152 D HA -0.181 4.459 4.640 0.000 0.000 0.199 152 D C 1.577 177.866 176.300 -0.019 0.000 0.984 152 D CA 0.824 54.818 54.000 -0.010 0.000 0.834 152 D CB -0.257 40.538 40.800 -0.009 0.000 0.955 152 D HN 0.444 nan 8.370 nan 0.000 0.465 156 K N 0.486 120.889 120.400 0.005 0.000 2.097 156 K HA -0.096 4.224 4.320 0.000 0.000 0.206 156 K C 1.575 178.181 176.600 0.010 0.000 1.049 156 K CA 2.122 58.412 56.287 0.006 0.000 0.933 156 K CB -0.012 32.486 32.500 -0.003 0.000 0.717 156 K HN 0.450 nan 8.250 nan 0.000 0.442 157 E N -0.380 119.801 120.200 -0.031 0.000 2.072 157 E HA -0.147 4.203 4.350 0.000 0.000 0.191 157 E C 1.782 178.427 176.600 0.074 0.000 0.985 157 E CA 0.953 57.350 56.400 -0.005 0.000 0.801 157 E CB -0.095 29.564 29.700 -0.068 0.000 0.750 157 E HN 0.164 nan 8.360 nan 0.000 0.452 158 F N 1.385 121.272 119.950 -0.105 0.000 2.091 158 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 158 F C 2.410 178.135 175.800 -0.124 0.000 1.103 158 F CA 1.264 59.088 58.000 -0.294 0.000 1.228 158 F CB -0.279 38.480 39.000 -0.401 0.000 0.984 158 F HN -0.071 nan 8.300 nan 0.000 0.477 159 R N -0.785 119.781 120.500 0.110 0.000 2.075 159 R HA -0.095 4.245 4.340 0.000 0.000 0.232 159 R C 2.470 178.812 176.300 0.071 0.000 1.126 159 R CA 1.356 57.485 56.100 0.049 0.000 0.963 159 R CB -1.362 28.954 30.300 0.026 0.000 0.858 159 R HN 0.253 nan 8.270 nan 0.000 0.435 160 S N 1.149 116.898 115.700 0.081 0.000 2.368 160 S HA -0.144 4.326 4.470 0.000 0.000 0.224 160 S C 1.644 176.304 174.600 0.101 0.000 1.029 160 S CA 1.217 59.461 58.200 0.073 0.000 0.988 160 S CB 0.106 63.339 63.200 0.054 0.000 0.838 160 S HN 0.372 nan 8.310 nan 0.000 0.462 161 Q N 0.013 119.918 119.800 0.175 0.000 2.360 161 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 161 Q C -0.428 175.729 176.000 0.261 0.000 0.915 161 Q CA -0.190 55.728 55.803 0.193 0.000 0.943 161 Q CB 0.223 29.068 28.738 0.180 0.000 1.064 161 Q HN 0.401 nan 8.270 nan 0.000 0.511 162 R N 0.399 121.044 120.500 0.243 0.000 3.127 162 R HA -0.226 4.114 4.340 0.000 0.000 0.247 162 R C -1.115 175.366 176.300 0.300 0.000 0.896 162 R CA 0.687 56.899 56.100 0.187 0.000 0.624 162 R CB -2.539 27.836 30.300 0.124 0.000 1.154 162 R HN 0.446 nan 8.270 nan 0.000 0.474 163 Y N -3.417 116.936 120.300 0.089 0.000 2.644 163 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 163 Y C -0.068 175.814 175.900 -0.030 0.000 1.119 163 Y CA -1.452 56.749 58.100 0.168 0.000 1.060 163 Y CB 1.489 40.080 38.460 0.217 0.000 1.294 163 Y HN 0.069 nan 8.280 nan 0.000 0.472 167 I N 1.694 122.343 120.570 0.131 0.000 2.365 167 I HA 0.431 4.601 4.170 0.000 0.000 0.291 167 I C 0.080 176.228 176.117 0.051 0.000 1.004 167 I CA -0.450 60.897 61.300 0.078 0.000 1.311 167 I CB 0.989 39.028 38.000 0.064 0.000 1.401 167 I HN 0.350 nan 8.210 nan 0.000 0.491 168 V N 7.237 127.174 119.914 0.038 0.000 2.472 168 V HA 0.531 4.651 4.120 0.000 0.000 0.290 168 V C 0.191 176.295 176.094 0.017 0.000 1.037 168 V CA -0.631 61.682 62.300 0.021 0.000 0.908 168 V CB 1.889 33.723 31.823 0.019 0.000 0.985 168 V HN 0.649 nan 8.190 nan 0.000 0.454 169 I N 0.857 121.430 120.570 0.006 0.000 2.892 169 I HA 0.833 5.003 4.170 0.000 0.000 0.306 169 I C -0.547 175.568 176.117 -0.005 0.000 1.078 169 I CA -0.867 60.438 61.300 0.007 0.000 1.032 169 I CB 2.263 40.264 38.000 0.002 0.000 1.229 169 I HN 0.629 nan 8.210 nan 0.000 0.435 170 D N 2.410 122.814 120.400 0.006 0.000 2.529 170 D HA 0.126 4.766 4.640 0.000 0.000 0.273 170 D C 0.855 177.086 176.300 -0.115 0.000 1.197 170 D CA -0.373 53.608 54.000 -0.031 0.000 1.070 170 D CB 0.347 41.171 40.800 0.040 0.000 1.134 170 D HN 0.702 nan 8.370 nan 0.000 0.590 171 E N -0.207 119.819 120.200 -0.290 0.000 2.338 171 E HA -0.153 4.197 4.350 0.000 0.000 0.197 171 E C 1.096 177.439 176.600 -0.428 0.000 1.007 171 E CA 0.819 56.977 56.400 -0.402 0.000 0.849 171 E CB -0.588 28.797 29.700 -0.524 0.000 0.774 171 E HN 0.497 nan 8.360 nan 0.000 0.506 172 F N 0.657 120.602 119.950 -0.008 0.000 2.765 172 F HA 0.388 4.915 4.527 -0.000 0.000 0.302 172 F C 1.852 177.643 175.800 -0.015 0.000 1.111 172 F CA 0.406 58.401 58.000 -0.009 0.000 1.359 172 F CB 0.313 39.309 39.000 -0.006 0.000 1.097 172 F HN 0.218 nan 8.300 nan 0.000 0.577 173 G N 0.042 108.895 108.800 0.089 0.000 2.176 173 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 173 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 173 G C 0.751 175.682 174.900 0.053 0.000 0.979 173 G CA -0.174 44.955 45.100 0.049 0.000 0.641 173 G HN 0.753 nan 8.290 nan 0.000 0.530 174 G N -0.614 108.248 108.800 0.104 0.000 2.503 174 G HA2 0.572 4.532 3.960 0.000 0.000 0.257 174 G HA3 0.572 4.532 3.960 0.000 0.000 0.257 174 G C 0.334 175.265 174.900 0.053 0.000 1.214 174 G CA 0.160 45.303 45.100 0.072 0.000 0.839 174 G HN 0.914 nan 8.290 nan 0.000 0.559 175 V N 1.264 121.198 119.914 0.034 0.000 2.521 175 V HA 0.153 4.273 4.120 0.000 0.000 0.286 175 V C 1.282 177.402 176.094 0.044 0.000 1.034 175 V CA 0.700 63.021 62.300 0.034 0.000 1.045 175 V CB 1.290 33.133 31.823 0.033 0.000 0.974 175 V HN 0.840 nan 8.190 nan 0.000 0.480 176 S N 2.800 118.524 115.700 0.041 0.000 2.520 176 S HA 0.509 4.979 4.470 0.000 0.000 0.219 176 S C 0.520 175.140 174.600 0.034 0.000 1.028 176 S CA 0.574 58.798 58.200 0.041 0.000 0.921 176 S CB 0.229 63.452 63.200 0.038 0.000 0.844 176 S HN 1.211 nan 8.310 nan 0.000 0.495 177 G N 0.633 109.452 108.800 0.032 0.000 2.323 177 G HA2 0.392 4.352 3.960 0.000 0.000 0.291 177 G HA3 0.392 4.352 3.960 0.000 0.000 0.291 177 G C -2.154 172.764 174.900 0.031 0.000 1.278 177 G CA -0.297 44.820 45.100 0.028 0.000 0.860 177 G HN 0.772 nan 8.290 nan 0.000 0.504 178 L N -1.964 119.273 121.223 0.024 0.000 2.333 178 L HA 0.999 5.339 4.340 0.000 0.000 0.263 178 L C -0.547 176.347 176.870 0.040 0.000 1.014 178 L CA -1.446 53.415 54.840 0.035 0.000 0.820 178 L CB 1.750 43.818 42.059 0.014 0.000 1.352 178 L HN 1.170 nan 8.230 nan 0.000 0.421 179 V N 0.310 120.276 119.914 0.087 0.000 2.925 179 V HA 0.909 5.029 4.120 0.000 0.000 0.311 179 V C -0.688 175.514 176.094 0.180 0.000 1.104 179 V CA 0.650 63.019 62.300 0.115 0.000 0.954 179 V CB 2.554 34.449 31.823 0.120 0.000 1.022 179 V HN 1.316 nan 8.190 nan 0.000 0.427 180 T N 2.911 117.507 114.554 0.069 0.000 2.906 180 T HA 0.455 4.805 4.350 0.000 0.000 0.295 180 T C 0.929 175.452 174.700 -0.294 0.000 1.061 180 T CA -0.101 61.905 62.100 -0.157 0.000 1.000 180 T CB 1.616 70.388 68.868 -0.161 0.000 1.103 180 T HN 0.729 nan 8.240 nan 0.000 0.486 181 I N 0.534 120.628 120.570 -0.794 0.000 2.394 181 I HA -0.077 4.093 4.170 0.000 0.000 0.251 181 I C 1.987 177.947 176.117 -0.262 0.000 1.136 181 I CA 1.449 62.370 61.300 -0.632 0.000 1.425 181 I CB 0.004 37.444 38.000 -0.933 0.000 1.079 181 I HN 0.771 nan 8.210 nan 0.000 0.425 182 E N 0.939 121.012 120.200 -0.210 0.000 2.077 182 E HA -0.240 4.110 4.350 0.000 0.000 0.193 182 E C 1.705 178.261 176.600 -0.072 0.000 0.989 182 E CA 1.483 57.818 56.400 -0.108 0.000 0.800 182 E CB -0.238 29.415 29.700 -0.077 0.000 0.746 182 E HN 0.474 nan 8.360 nan 0.000 0.452 183 D N -0.190 120.170 120.400 -0.067 0.000 2.178 183 D HA -0.081 4.559 4.640 0.000 0.000 0.202 183 D C 1.843 178.134 176.300 -0.015 0.000 0.974 183 D CA 0.698 54.680 54.000 -0.031 0.000 0.841 183 D CB -0.065 40.723 40.800 -0.020 0.000 0.953 183 D HN 0.205 nan 8.370 nan 0.000 0.478 184 I N 0.181 120.745 120.570 -0.011 0.000 2.193 184 I HA -0.202 3.968 4.170 0.000 0.000 0.240 184 I C 2.283 178.394 176.117 -0.009 0.000 1.084 184 I CA 0.625 61.930 61.300 0.009 0.000 1.365 184 I CB -0.168 37.860 38.000 0.046 0.000 1.064 184 I HN -0.037 nan 8.210 nan 0.000 0.410 185 L N 0.455 121.660 121.223 -0.029 0.000 2.012 185 L HA -0.248 4.092 4.340 0.000 0.000 0.210 185 L C 2.635 179.493 176.870 -0.020 0.000 1.073 185 L CA 1.607 56.431 54.840 -0.028 0.000 0.748 185 L CB -0.738 41.295 42.059 -0.044 0.000 0.891 185 L HN 0.320 nan 8.230 nan 0.000 0.431 186 E N 0.488 120.675 120.200 -0.021 0.000 2.130 186 E HA -0.289 4.061 4.350 0.000 0.000 0.196 186 E C 2.213 178.808 176.600 -0.009 0.000 0.998 186 E CA 1.318 57.709 56.400 -0.014 0.000 0.806 186 E CB -0.041 29.650 29.700 -0.014 0.000 0.738 186 E HN 0.315 nan 8.360 nan 0.000 0.459 187 L N 0.773 121.992 121.223 -0.007 0.000 2.093 187 L HA -0.062 4.278 4.340 0.000 0.000 0.208 187 L C 1.843 178.711 176.870 -0.003 0.000 1.085 187 L CA 1.475 56.313 54.840 -0.003 0.000 0.755 187 L CB -0.052 42.008 42.059 0.000 0.000 0.904 187 L HN 0.184 nan 8.230 nan 0.000 0.435 188 I N -0.745 119.822 120.570 -0.005 0.000 3.749 188 I HA 0.028 4.198 4.170 0.000 0.000 0.314 188 I C 0.205 176.319 176.117 -0.005 0.000 1.278 188 I CA -0.414 60.883 61.300 -0.004 0.000 1.158 188 I CB -0.329 37.668 38.000 -0.004 0.000 1.018 188 I HN -0.058 nan 8.210 nan 0.000 0.435 189 V N 0.000 119.911 119.914 -0.006 0.000 2.409 189 V HA 0.000 4.120 4.120 0.000 0.000 0.244 189 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 189 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556