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 2zfh_1_D DATA FIRST_RESID 62 DATA SEQUENCE GYVPGSVSAA FVTCPNEKVA KEIARAVVEK RLAACVNLIP QITSIYEWKG DATA SEQUENCE KIEEDSEVLM MIKTQSSLVP ALTDFVRSVH PYEVAEVIAL PVEQGNFPYL DATA SEQUENCE QWVRQVT 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 62 G C 0.000 174.836 174.900 -0.107 0.000 0.946 62 G CA 0.000 45.207 45.100 0.179 0.000 0.502 63 Y N 1.191 121.153 120.300 -0.564 0.000 2.386 63 Y HA 0.670 5.221 4.550 0.002 0.000 0.334 63 Y C -0.788 174.910 175.900 -0.337 0.000 1.002 63 Y CA -1.183 56.541 58.100 -0.626 0.000 1.068 63 Y CB 2.276 39.999 38.460 -1.228 0.000 1.203 63 Y HN 0.324 nan 8.280 nan 0.000 0.443 64 V N 9.088 128.478 119.914 -0.873 0.000 2.389 64 V HA 0.270 4.391 4.120 0.002 0.000 0.264 64 V C -2.117 173.357 176.094 -1.035 0.000 1.049 64 V CA -1.834 60.054 62.300 -0.686 0.000 0.932 64 V CB 0.553 32.131 31.823 -0.409 0.000 1.011 64 V HN 0.693 nan 8.190 nan 0.000 0.475 65 P HA 0.143 nan 4.420 nan 0.000 0.262 65 P C 1.002 178.158 177.300 -0.239 0.000 1.182 65 P CA 1.343 64.236 63.100 -0.345 0.000 0.761 65 P CB 0.496 32.131 31.700 -0.108 0.000 0.795 66 G N 2.612 111.357 108.800 -0.091 0.000 2.179 66 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 66 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 66 G C 1.148 176.014 174.900 -0.057 0.000 0.977 66 G CA 0.581 45.663 45.100 -0.031 0.000 0.641 66 G HN 0.592 nan 8.290 nan 0.000 0.533 67 S N -1.510 114.103 115.700 -0.146 0.000 2.489 67 S HA 0.470 4.942 4.470 0.002 0.000 0.228 67 S C 0.856 175.462 174.600 0.010 0.000 0.995 67 S CA 0.934 59.070 58.200 -0.106 0.000 0.934 67 S CB 0.581 63.656 63.200 -0.208 0.000 0.771 67 S HN 0.913 nan 8.310 nan 0.000 0.522 68 V N 1.245 121.234 119.914 0.126 0.000 2.715 68 V HA 0.676 4.798 4.120 0.002 0.000 0.310 68 V C -0.289 175.857 176.094 0.087 0.000 1.054 68 V CA -0.572 61.793 62.300 0.108 0.000 0.928 68 V CB 1.981 33.892 31.823 0.147 0.000 1.007 68 V HN 0.342 nan 8.190 nan 0.000 0.437 69 S N 1.605 117.326 115.700 0.035 0.000 2.599 69 S HA 0.861 5.333 4.470 0.002 0.000 0.287 69 S C -0.530 174.067 174.600 -0.006 0.000 1.105 69 S CA -0.468 57.748 58.200 0.026 0.000 0.899 69 S CB 1.978 65.187 63.200 0.014 0.000 1.100 69 S HN 1.074 nan 8.310 nan 0.000 0.482 70 A N 1.190 123.996 122.820 -0.023 0.000 2.273 70 A HA 0.810 5.131 4.320 0.002 0.000 0.315 70 A C -0.250 177.226 177.584 -0.181 0.000 1.256 70 A CA -0.617 51.346 52.037 -0.123 0.000 0.851 70 A CB 0.427 19.353 19.000 -0.124 0.000 1.172 70 A HN 0.981 nan 8.150 nan 0.000 0.508 71 A N 2.092 124.777 122.820 -0.225 0.000 2.312 71 A HA 0.831 5.152 4.320 0.002 0.000 0.326 71 A C -1.036 176.364 177.584 -0.307 0.000 1.172 71 A CA -0.331 51.615 52.037 -0.152 0.000 0.821 71 A CB 0.371 19.337 19.000 -0.057 0.000 1.166 71 A HN 0.669 nan 8.150 nan 0.000 0.493 72 F N 1.232 121.203 119.950 0.034 0.000 2.458 72 F HA 0.581 5.110 4.527 0.003 0.000 0.336 72 F C -0.090 175.730 175.800 0.034 0.000 1.114 72 F CA -0.410 57.611 58.000 0.034 0.000 0.987 72 F CB 2.432 41.450 39.000 0.030 0.000 1.130 72 F HN 0.282 nan 8.300 nan 0.000 0.458 73 V N 2.244 122.288 119.914 0.217 0.000 2.623 73 V HA 0.418 4.540 4.120 0.002 0.000 0.304 73 V C -0.466 175.718 176.094 0.150 0.000 1.054 73 V CA -0.785 61.603 62.300 0.147 0.000 0.882 73 V CB 2.144 34.024 31.823 0.095 0.000 1.002 73 V HN 0.732 nan 8.190 nan 0.000 0.424 74 T N 3.853 118.493 114.554 0.143 0.000 2.767 74 T HA 0.484 4.835 4.350 0.002 0.000 0.288 74 T C -0.299 174.518 174.700 0.194 0.000 0.963 74 T CA -0.126 62.068 62.100 0.155 0.000 1.019 74 T CB 0.708 69.655 68.868 0.131 0.000 0.923 74 T HN 0.767 nan 8.240 nan 0.000 0.468 75 C N 4.968 124.349 119.300 0.136 0.000 2.562 75 C HA 0.427 4.889 4.460 0.002 0.000 0.332 75 C C -1.169 173.839 174.990 0.031 0.000 1.201 75 C CA -1.591 57.448 59.018 0.036 0.000 1.803 75 C CB 1.868 29.605 27.740 -0.005 0.000 2.328 75 C HN 0.609 nan 8.230 nan 0.000 0.500 76 P HA -0.081 nan 4.420 nan 0.000 0.215 76 P C -0.164 177.139 177.300 0.005 0.000 1.153 76 P CA 1.737 64.793 63.100 -0.074 0.000 0.853 76 P CB 0.118 31.679 31.700 -0.232 0.000 0.788 77 N N -4.135 114.557 118.700 -0.013 0.000 3.179 77 N HA 0.082 4.824 4.740 0.002 0.000 0.250 77 N C 0.221 175.736 175.510 0.009 0.000 1.507 77 N CA -0.596 52.460 53.050 0.010 0.000 0.883 77 N CB 0.088 38.580 38.487 0.008 0.000 1.435 77 N HN -0.360 nan 8.380 nan 0.000 0.532 78 E N 0.332 120.543 120.200 0.017 0.000 2.085 78 E HA -0.139 4.212 4.350 0.002 0.000 0.194 78 E C 1.188 177.796 176.600 0.012 0.000 0.994 78 E CA 1.674 58.086 56.400 0.019 0.000 0.801 78 E CB -0.076 29.637 29.700 0.021 0.000 0.743 78 E HN 0.650 nan 8.360 nan 0.000 0.453 79 K N 0.149 120.553 120.400 0.007 0.000 2.044 79 K HA -0.169 4.152 4.320 0.002 0.000 0.210 79 K C 1.915 178.514 176.600 -0.002 0.000 1.049 79 K CA 1.406 57.695 56.287 0.003 0.000 0.927 79 K CB -0.197 32.303 32.500 0.001 0.000 0.713 79 K HN -0.015 nan 8.250 nan 0.000 0.443 80 V N 0.587 120.492 119.914 -0.015 0.000 2.307 80 V HA -0.212 3.910 4.120 0.002 0.000 0.245 80 V C 2.277 178.363 176.094 -0.015 0.000 1.045 80 V CA 1.893 64.175 62.300 -0.029 0.000 1.024 80 V CB -0.785 30.999 31.823 -0.066 0.000 0.651 80 V HN 0.481 nan 8.190 nan 0.000 0.449 81 A N 0.073 122.890 122.820 -0.005 0.000 1.917 81 A HA -0.327 3.995 4.320 0.002 0.000 0.219 81 A C 2.285 179.885 177.584 0.026 0.000 1.182 81 A CA 2.546 54.592 52.037 0.015 0.000 0.633 81 A CB -0.532 18.484 19.000 0.027 0.000 0.819 81 A HN 0.515 nan 8.150 nan 0.000 0.448 82 K N -0.302 120.111 120.400 0.022 0.000 2.148 82 K HA -0.114 4.208 4.320 0.002 0.000 0.204 82 K C 1.920 178.538 176.600 0.030 0.000 1.050 82 K CA 1.517 57.819 56.287 0.026 0.000 0.942 82 K CB -0.135 32.378 32.500 0.022 0.000 0.724 82 K HN 0.645 nan 8.250 nan 0.000 0.446 83 E N 0.116 120.332 120.200 0.026 0.000 2.047 83 E HA -0.158 4.194 4.350 0.002 0.000 0.191 83 E C 1.908 178.547 176.600 0.065 0.000 0.987 83 E CA 1.422 57.843 56.400 0.034 0.000 0.799 83 E CB -0.057 29.654 29.700 0.019 0.000 0.752 83 E HN 0.325 nan 8.360 nan 0.000 0.449 84 I N 0.978 121.589 120.570 0.068 0.000 2.315 84 I HA -0.238 3.934 4.170 0.002 0.000 0.248 84 I C 2.502 178.701 176.117 0.137 0.000 1.117 84 I CA 0.764 62.148 61.300 0.140 0.000 1.404 84 I CB -0.281 37.770 38.000 0.086 0.000 1.071 84 I HN 0.082 nan 8.210 nan 0.000 0.419 85 A N 1.033 123.898 122.820 0.074 0.000 1.902 85 A HA -0.186 4.135 4.320 0.002 0.000 0.217 85 A C 2.421 180.021 177.584 0.027 0.000 1.181 85 A CA 1.441 53.507 52.037 0.048 0.000 0.623 85 A CB -0.501 18.523 19.000 0.040 0.000 0.818 85 A HN 0.301 nan 8.150 nan 0.000 0.443 86 R N -0.631 119.886 120.500 0.029 0.000 2.075 86 R HA -0.019 4.322 4.340 0.002 0.000 0.232 86 R C 2.506 178.797 176.300 -0.015 0.000 1.126 86 R CA 1.108 57.215 56.100 0.011 0.000 0.963 86 R CB -0.432 29.878 30.300 0.018 0.000 0.858 86 R HN 0.509 nan 8.270 nan 0.000 0.435 87 A N 0.642 123.468 122.820 0.009 0.000 1.877 87 A HA -0.122 4.199 4.320 0.002 0.000 0.216 87 A C 2.332 179.761 177.584 -0.259 0.000 1.186 87 A CA 1.395 53.401 52.037 -0.052 0.000 0.620 87 A CB -0.597 18.503 19.000 0.167 0.000 0.822 87 A HN 0.120 nan 8.150 nan 0.000 0.443 88 V N 0.322 120.112 119.914 -0.208 0.000 2.343 88 V HA -0.242 3.880 4.120 0.002 0.000 0.247 88 V C 2.762 178.739 176.094 -0.195 0.000 1.051 88 V CA 2.070 64.203 62.300 -0.278 0.000 1.036 88 V CB -0.685 31.084 31.823 -0.091 0.000 0.654 88 V HN 0.609 nan 8.190 nan 0.000 0.451 89 V N -1.051 118.795 119.914 -0.112 0.000 2.453 89 V HA -0.136 3.985 4.120 0.002 0.000 0.247 89 V C 2.351 178.385 176.094 -0.100 0.000 1.048 89 V CA 2.184 64.431 62.300 -0.088 0.000 1.049 89 V CB -0.723 31.082 31.823 -0.030 0.000 0.672 89 V HN 0.553 nan 8.190 nan 0.000 0.457 90 E N 1.453 121.593 120.200 -0.100 0.000 2.106 90 E HA -0.150 4.201 4.350 0.002 0.000 0.192 90 E C 2.075 178.598 176.600 -0.128 0.000 0.984 90 E CA 1.539 57.884 56.400 -0.092 0.000 0.806 90 E CB -0.466 29.191 29.700 -0.072 0.000 0.750 90 E HN 0.664 nan 8.360 nan 0.000 0.458 91 K N 0.100 120.382 120.400 -0.197 0.000 2.487 91 K HA 0.125 4.446 4.320 0.002 0.000 0.192 91 K C -0.002 176.483 176.600 -0.192 0.000 1.027 91 K CA 0.344 56.496 56.287 -0.226 0.000 1.054 91 K CB 0.084 32.352 32.500 -0.386 0.000 0.824 91 K HN 0.083 nan 8.250 nan 0.000 0.510 92 R N -0.563 119.835 120.500 -0.170 0.000 3.875 92 R HA -0.196 4.145 4.340 0.002 0.000 0.321 92 R C 0.661 176.861 176.300 -0.167 0.000 1.196 92 R CA 0.480 56.484 56.100 -0.159 0.000 0.868 92 R CB -2.467 27.750 30.300 -0.138 0.000 1.333 92 R HN 0.229 nan 8.270 nan 0.000 0.522 93 L N -0.256 120.856 121.223 -0.185 0.000 2.492 93 L HA 0.192 4.533 4.340 0.002 0.000 0.223 93 L C 0.987 177.776 176.870 -0.136 0.000 1.132 93 L CA 0.861 55.606 54.840 -0.159 0.000 0.850 93 L CB 0.195 42.141 42.059 -0.189 0.000 0.966 93 L HN 0.371 nan 8.230 nan 0.000 0.454 94 A N -1.679 121.053 122.820 -0.147 0.000 2.589 94 A HA 0.709 5.030 4.320 0.002 0.000 0.296 94 A C 0.196 177.678 177.584 -0.169 0.000 1.062 94 A CA 0.041 51.996 52.037 -0.136 0.000 0.686 94 A CB 1.057 20.004 19.000 -0.088 0.000 1.282 94 A HN -0.050 nan 8.150 nan 0.000 0.404 95 A N -0.181 122.507 122.820 -0.220 0.000 1.935 95 A HA 0.442 4.763 4.320 0.002 0.000 0.214 95 A C 1.013 178.558 177.584 -0.066 0.000 1.178 95 A CA 1.392 53.221 52.037 -0.347 0.000 0.640 95 A CB -0.563 18.006 19.000 -0.717 0.000 0.825 95 A HN 2.066 nan 8.150 nan 0.000 0.447 96 C N -1.638 117.688 119.300 0.044 0.000 3.086 96 C HA 0.673 5.135 4.460 0.002 0.000 0.311 96 C C -1.689 173.352 174.990 0.084 0.000 1.260 96 C CA -0.566 58.551 59.018 0.165 0.000 1.426 96 C CB 1.222 29.175 27.740 0.356 0.000 1.826 96 C HN 0.360 nan 8.230 nan 0.000 0.474 97 V N 4.536 124.496 119.914 0.076 0.000 2.686 97 V HA 0.479 4.600 4.120 0.002 0.000 0.306 97 V C -0.613 175.508 176.094 0.045 0.000 1.065 97 V CA -0.451 61.873 62.300 0.040 0.000 0.894 97 V CB 1.980 33.821 31.823 0.029 0.000 1.004 97 V HN 0.900 nan 8.190 nan 0.000 0.424 98 N N 4.265 122.984 118.700 0.032 0.000 2.417 98 N HA 0.675 5.416 4.740 0.002 0.000 0.274 98 N C -1.189 174.350 175.510 0.049 0.000 0.987 98 N CA -0.627 52.447 53.050 0.040 0.000 0.912 98 N CB 1.742 40.252 38.487 0.038 0.000 1.177 98 N HN 0.539 nan 8.380 nan 0.000 0.490 99 L N 3.581 124.834 121.223 0.051 0.000 2.282 99 L HA 0.529 4.871 4.340 0.002 0.000 0.288 99 L C -0.472 176.435 176.870 0.062 0.000 1.033 99 L CA -0.660 54.215 54.840 0.058 0.000 0.807 99 L CB 0.999 43.086 42.059 0.047 0.000 1.209 99 L HN 0.428 nan 8.230 nan 0.000 0.423 100 I N 5.542 126.158 120.570 0.077 0.000 2.354 100 I HA 0.353 4.524 4.170 0.002 0.000 0.286 100 I C -2.076 174.080 176.117 0.064 0.000 1.007 100 I CA -1.728 59.615 61.300 0.073 0.000 1.167 100 I CB 1.620 39.675 38.000 0.093 0.000 1.320 100 I HN 0.388 nan 8.210 nan 0.000 0.458 101 P HA 0.204 nan 4.420 nan 0.000 0.284 101 P C -0.636 176.689 177.300 0.043 0.000 1.292 101 P CA -0.150 62.977 63.100 0.045 0.000 0.800 101 P CB 0.846 32.568 31.700 0.037 0.000 1.188 102 Q N -2.401 117.423 119.800 0.040 0.000 2.494 102 Q HA -0.188 4.153 4.340 0.002 0.000 0.266 102 Q C -0.268 175.756 176.000 0.040 0.000 1.053 102 Q CA 0.156 55.981 55.803 0.037 0.000 1.029 102 Q CB -1.854 26.902 28.738 0.030 0.000 1.423 102 Q HN 0.361 nan 8.270 nan 0.000 0.516 103 I N 0.364 120.963 120.570 0.048 0.000 2.581 103 I HA 0.114 4.285 4.170 0.002 0.000 0.288 103 I C 0.722 176.872 176.117 0.055 0.000 1.047 103 I CA 0.813 62.142 61.300 0.049 0.000 1.374 103 I CB 1.599 39.632 38.000 0.055 0.000 1.423 103 I HN -0.122 nan 8.210 nan 0.000 0.549 104 T N 4.625 119.209 114.554 0.049 0.000 2.791 104 T HA 0.299 4.651 4.350 0.002 0.000 0.288 104 T C -0.324 174.415 174.700 0.066 0.000 0.999 104 T CA -0.505 61.629 62.100 0.056 0.000 0.952 104 T CB 0.961 69.852 68.868 0.039 0.000 0.938 104 T HN 0.540 nan 8.240 nan 0.000 0.444 105 S N 3.472 119.234 115.700 0.103 0.000 2.508 105 S HA 0.735 5.206 4.470 0.002 0.000 0.284 105 S C -0.438 174.268 174.600 0.176 0.000 1.192 105 S CA -0.692 57.595 58.200 0.145 0.000 1.070 105 S CB 0.153 63.455 63.200 0.171 0.000 1.004 105 S HN 0.571 nan 8.310 nan 0.000 0.493 106 I N 5.333 126.003 120.570 0.167 0.000 2.498 106 I HA 0.534 4.706 4.170 0.002 0.000 0.290 106 I C -1.185 175.032 176.117 0.166 0.000 1.032 106 I CA -0.816 60.520 61.300 0.059 0.000 1.073 106 I CB 1.682 39.688 38.000 0.010 0.000 1.251 106 I HN 0.815 nan 8.210 nan 0.000 0.426 107 Y N 2.550 122.854 120.300 0.007 0.000 2.750 107 Y HA 0.564 5.115 4.550 0.002 0.000 0.335 107 Y C -1.344 174.586 175.900 0.049 0.000 1.252 107 Y CA -1.301 56.806 58.100 0.010 0.000 1.064 107 Y CB 0.870 39.318 38.460 -0.020 0.000 1.321 107 Y HN 0.375 nan 8.280 nan 0.000 0.451 108 E N 1.251 121.561 120.200 0.182 0.000 2.191 108 E HA 0.278 4.630 4.350 0.002 0.000 0.274 108 E C -1.966 174.861 176.600 0.378 0.000 0.948 108 E CA -0.854 55.635 56.400 0.149 0.000 0.802 108 E CB 1.958 31.724 29.700 0.112 0.000 1.137 108 E HN 0.737 nan 8.360 nan 0.000 0.397 109 W N 4.275 125.597 121.300 0.036 0.000 3.042 109 W HA 0.219 4.880 4.660 0.001 0.000 0.337 109 W C -0.769 175.765 176.519 0.024 0.000 1.086 109 W CA -0.892 56.498 57.345 0.075 0.000 1.236 109 W CB 0.986 30.526 29.460 0.133 0.000 1.381 109 W HN 0.557 nan 8.180 nan 0.000 0.472 110 K N 4.299 124.472 120.400 -0.378 0.000 3.278 110 K HA -0.219 4.103 4.320 0.002 0.000 0.270 110 K C 0.777 177.219 176.600 -0.263 0.000 0.955 110 K CA 1.203 57.108 56.287 -0.636 0.000 0.723 110 K CB -1.483 30.374 32.500 -1.071 0.000 1.382 110 K HN 1.060 nan 8.250 nan 0.000 0.461 111 G N -0.459 108.284 108.800 -0.095 0.000 2.205 111 G HA2 -0.371 3.590 3.960 0.002 0.000 0.269 111 G HA3 -0.371 3.590 3.960 0.002 0.000 0.269 111 G C 0.057 174.926 174.900 -0.052 0.000 0.977 111 G CA 1.321 46.387 45.100 -0.056 0.000 0.652 111 G HN 0.329 nan 8.290 nan 0.000 0.539 112 K N -0.383 119.981 120.400 -0.059 0.000 2.281 112 K HA 0.714 5.036 4.320 0.002 0.000 0.242 112 K C 0.266 176.839 176.600 -0.045 0.000 0.971 112 K CA -1.029 55.224 56.287 -0.056 0.000 0.834 112 K CB 0.999 33.449 32.500 -0.083 0.000 1.181 112 K HN -0.004 nan 8.250 nan 0.000 0.435 113 I N 2.929 123.457 120.570 -0.070 0.000 2.301 113 I HA 0.156 4.327 4.170 0.002 0.000 0.292 113 I C 0.002 176.005 176.117 -0.190 0.000 1.046 113 I CA -0.082 61.148 61.300 -0.116 0.000 1.282 113 I CB 0.509 38.459 38.000 -0.082 0.000 1.409 113 I HN 0.500 nan 8.210 nan 0.000 0.484 114 E N 5.876 125.845 120.200 -0.386 0.000 2.249 114 E HA 0.332 4.683 4.350 0.002 0.000 0.280 114 E C -0.528 175.773 176.600 -0.498 0.000 1.016 114 E CA -0.464 55.657 56.400 -0.466 0.000 0.830 114 E CB 1.528 30.845 29.700 -0.638 0.000 1.081 114 E HN 0.461 nan 8.360 nan 0.000 0.395 115 E N 2.425 122.500 120.200 -0.208 0.000 2.176 115 E HA 0.274 4.625 4.350 0.002 0.000 0.267 115 E C -1.083 175.526 176.600 0.015 0.000 0.893 115 E CA -0.497 55.852 56.400 -0.085 0.000 0.761 115 E CB 1.611 31.285 29.700 -0.044 0.000 1.133 115 E HN 0.348 nan 8.360 nan 0.000 0.409 116 D N 0.779 121.239 120.400 0.100 0.000 2.523 116 D HA 0.337 4.978 4.640 0.002 0.000 0.236 116 D C -0.876 175.496 176.300 0.121 0.000 1.094 116 D CA -0.535 53.549 54.000 0.141 0.000 0.942 116 D CB 2.412 43.354 40.800 0.236 0.000 1.447 116 D HN 0.189 nan 8.370 nan 0.000 0.479 117 S N 0.499 116.265 115.700 0.111 0.000 2.541 117 S HA 0.546 5.017 4.470 0.002 0.000 0.283 117 S C -0.201 174.467 174.600 0.113 0.000 1.196 117 S CA -0.584 57.672 58.200 0.093 0.000 1.062 117 S CB 1.684 64.926 63.200 0.071 0.000 1.009 117 S HN 0.318 nan 8.310 nan 0.000 0.502 118 E N 0.354 120.615 120.200 0.101 0.000 2.425 118 E HA 0.537 4.889 4.350 0.002 0.000 0.272 118 E C -1.707 174.944 176.600 0.086 0.000 1.061 118 E CA -0.846 55.622 56.400 0.113 0.000 0.877 118 E CB 1.445 31.234 29.700 0.149 0.000 1.590 118 E HN 0.305 nan 8.360 nan 0.000 0.462 119 V N 1.585 121.552 119.914 0.087 0.000 2.638 119 V HA 0.356 4.477 4.120 0.002 0.000 0.306 119 V C -1.165 174.986 176.094 0.094 0.000 1.052 119 V CA -0.794 61.551 62.300 0.076 0.000 0.885 119 V CB 1.768 33.626 31.823 0.058 0.000 0.999 119 V HN 0.439 nan 8.190 nan 0.000 0.424 120 L N 5.778 127.063 121.223 0.103 0.000 2.295 120 L HA 0.661 5.003 4.340 0.002 0.000 0.285 120 L C -0.315 176.648 176.870 0.156 0.000 1.035 120 L CA 0.098 55.024 54.840 0.144 0.000 0.806 120 L CB 1.293 43.442 42.059 0.150 0.000 1.214 120 L HN 0.637 nan 8.230 nan 0.000 0.426 121 M N 6.406 126.106 119.600 0.166 0.000 2.227 121 M HA 0.423 4.904 4.480 0.002 0.000 0.335 121 M C -0.674 175.667 176.300 0.069 0.000 1.053 121 M CA -0.280 55.085 55.300 0.107 0.000 0.973 121 M CB 1.821 34.464 32.600 0.072 0.000 1.623 121 M HN 0.622 nan 8.290 nan 0.000 0.434 122 M N 5.287 124.869 119.600 -0.029 0.000 2.072 122 M HA 0.537 5.019 4.480 0.002 0.000 0.331 122 M C -1.689 174.491 176.300 -0.199 0.000 1.004 122 M CA -0.371 54.743 55.300 -0.309 0.000 0.952 122 M CB 0.684 33.140 32.600 -0.240 0.000 1.511 122 M HN 0.667 nan 8.290 nan 0.000 0.422 123 I N 4.774 125.207 120.570 -0.229 0.000 2.354 123 I HA 0.376 4.548 4.170 0.002 0.000 0.292 123 I C -0.635 175.420 176.117 -0.102 0.000 0.989 123 I CA -0.921 60.312 61.300 -0.112 0.000 1.188 123 I CB 1.616 39.573 38.000 -0.072 0.000 1.342 123 I HN 0.525 nan 8.210 nan 0.000 0.457 124 K N 3.813 124.190 120.400 -0.038 0.000 2.240 124 K HA 0.680 5.001 4.320 0.002 0.000 0.271 124 K C -0.368 176.194 176.600 -0.062 0.000 1.018 124 K CA -0.354 55.923 56.287 -0.016 0.000 0.874 124 K CB 1.734 34.290 32.500 0.093 0.000 1.098 124 K HN 0.619 nan 8.250 nan 0.000 0.458 125 T N 0.793 115.305 114.554 -0.071 0.000 2.711 125 T HA 0.259 4.610 4.350 0.002 0.000 0.302 125 T C -1.350 173.303 174.700 -0.077 0.000 1.373 125 T CA -0.761 61.279 62.100 -0.101 0.000 1.000 125 T CB 0.743 69.557 68.868 -0.090 0.000 1.483 125 T HN 0.528 nan 8.240 nan 0.000 0.499 126 Q N 1.144 120.891 119.800 -0.088 0.000 2.352 126 Q HA 0.289 4.631 4.340 0.002 0.000 0.260 126 Q C 1.117 177.091 176.000 -0.043 0.000 0.976 126 Q CA -0.214 55.551 55.803 -0.062 0.000 0.881 126 Q CB 0.961 29.653 28.738 -0.077 0.000 1.235 126 Q HN 0.658 nan 8.270 nan 0.000 0.419 127 S N 0.976 116.660 115.700 -0.027 0.000 2.383 127 S HA -0.187 4.284 4.470 0.002 0.000 0.229 127 S C 1.848 176.433 174.600 -0.026 0.000 1.030 127 S CA 1.578 59.766 58.200 -0.019 0.000 1.002 127 S CB -0.170 63.021 63.200 -0.015 0.000 0.829 127 S HN 0.820 nan 8.310 nan 0.000 0.467 128 S N 1.128 116.807 115.700 -0.035 0.000 2.507 128 S HA 0.101 4.573 4.470 0.002 0.000 0.235 128 S C 1.386 175.965 174.600 -0.034 0.000 0.988 128 S CA 0.573 58.753 58.200 -0.035 0.000 0.944 128 S CB -0.432 62.743 63.200 -0.041 0.000 0.762 128 S HN 0.454 nan 8.310 nan 0.000 0.526 129 L N 0.493 121.692 121.223 -0.039 0.000 2.616 129 L HA 0.220 4.562 4.340 0.002 0.000 0.229 129 L C 2.080 178.935 176.870 -0.025 0.000 1.110 129 L CA -0.012 54.803 54.840 -0.040 0.000 0.884 129 L CB -0.079 41.943 42.059 -0.061 0.000 1.115 129 L HN 0.173 nan 8.230 nan 0.000 0.481 130 V N 1.044 120.947 119.914 -0.018 0.000 2.324 130 V HA -0.196 3.926 4.120 0.002 0.000 0.250 130 V C -0.205 175.892 176.094 0.006 0.000 1.060 130 V CA 2.109 64.406 62.300 -0.005 0.000 1.042 130 V CB -1.429 30.394 31.823 -0.001 0.000 0.650 130 V HN 0.343 nan 8.190 nan 0.000 0.450 131 P HA -0.147 nan 4.420 nan 0.000 0.215 131 P C 1.705 179.015 177.300 0.017 0.000 1.153 131 P CA 2.031 65.136 63.100 0.008 0.000 0.853 131 P CB -0.141 31.560 31.700 0.002 0.000 0.788 132 A N -0.637 122.190 122.820 0.011 0.000 1.898 132 A HA -0.155 4.166 4.320 0.002 0.000 0.216 132 A C 2.114 179.731 177.584 0.054 0.000 1.181 132 A CA 1.377 53.427 52.037 0.022 0.000 0.620 132 A CB -1.666 17.332 19.000 -0.005 0.000 0.819 132 A HN 0.170 nan 8.150 nan 0.000 0.442 133 L N -0.121 121.125 121.223 0.037 0.000 2.083 133 L HA -0.108 4.233 4.340 0.002 0.000 0.209 133 L C 2.308 179.244 176.870 0.109 0.000 1.083 133 L CA 2.834 57.716 54.840 0.070 0.000 0.752 133 L CB -1.021 41.054 42.059 0.026 0.000 0.899 133 L HN 0.340 nan 8.230 nan 0.000 0.433 134 T N -0.601 113.991 114.554 0.063 0.000 2.821 134 T HA -0.130 4.222 4.350 0.002 0.000 0.267 134 T C 1.500 176.226 174.700 0.043 0.000 1.046 134 T CA 1.374 63.503 62.100 0.048 0.000 1.139 134 T CB -0.337 68.549 68.868 0.030 0.000 0.871 134 T HN 0.407 nan 8.240 nan 0.000 0.454 135 D N 0.533 120.965 120.400 0.053 0.000 2.117 135 D HA -0.050 4.592 4.640 0.002 0.000 0.197 135 D C 1.738 178.063 176.300 0.040 0.000 0.987 135 D CA 0.773 54.797 54.000 0.041 0.000 0.829 135 D CB -0.338 40.490 40.800 0.047 0.000 0.961 135 D HN 0.324 nan 8.370 nan 0.000 0.460 136 F N 1.828 121.756 119.950 -0.036 0.000 2.102 136 F HA -0.209 4.320 4.527 0.002 0.000 0.298 136 F C 2.301 178.061 175.800 -0.066 0.000 1.105 136 F CA 1.434 59.404 58.000 -0.050 0.000 1.239 136 F CB -0.509 38.463 39.000 -0.047 0.000 0.991 136 F HN -0.107 nan 8.300 nan 0.000 0.474 137 V N -0.115 119.706 119.914 -0.156 0.000 2.490 137 V HA -0.208 3.914 4.120 0.002 0.000 0.250 137 V C 2.462 178.398 176.094 -0.263 0.000 1.061 137 V CA 2.124 64.275 62.300 -0.250 0.000 1.064 137 V CB -1.122 30.682 31.823 -0.033 0.000 0.670 137 V HN 0.473 nan 8.190 nan 0.000 0.461 138 R N 1.441 121.843 120.500 -0.163 0.000 2.120 138 R HA -0.136 4.206 4.340 0.002 0.000 0.234 138 R C 2.492 178.685 176.300 -0.178 0.000 1.123 138 R CA 1.841 57.875 56.100 -0.109 0.000 0.975 138 R CB -0.396 29.878 30.300 -0.045 0.000 0.866 138 R HN 0.810 nan 8.270 nan 0.000 0.446 139 S N -0.366 115.151 115.700 -0.303 0.000 2.461 139 S HA -0.060 4.412 4.470 0.002 0.000 0.228 139 S C 1.807 175.943 174.600 -0.774 0.000 1.005 139 S CA 0.787 58.767 58.200 -0.366 0.000 0.942 139 S CB 0.136 63.164 63.200 -0.286 0.000 0.776 139 S HN 0.283 nan 8.310 nan 0.000 0.514 140 V N -0.845 118.558 119.914 -0.852 0.000 3.650 140 V HA 0.226 4.348 4.120 0.002 0.000 0.271 140 V C 0.629 176.211 176.094 -0.853 0.000 1.281 140 V CA -0.050 61.709 62.300 -0.903 0.000 1.120 140 V CB -2.013 29.426 31.823 -0.641 0.000 0.856 140 V HN 0.759 nan 8.190 nan 0.000 0.443 141 H N 0.405 119.373 119.070 -0.170 0.000 2.252 141 H HA -0.102 4.455 4.556 0.002 0.000 0.314 141 H C -1.640 173.599 175.328 -0.147 0.000 0.918 141 H CA 0.411 56.387 56.048 -0.120 0.000 1.042 141 H CB -1.534 28.175 29.762 -0.088 0.000 1.604 141 H HN 0.449 nan 8.280 nan 0.000 0.331 142 P HA -0.105 nan 4.420 nan 0.000 0.218 142 P C -0.088 176.902 177.300 -0.516 0.000 1.149 142 P CA 1.478 64.397 63.100 -0.302 0.000 0.817 142 P CB 0.291 31.827 31.700 -0.273 0.000 0.785 143 Y N -2.379 117.922 120.300 0.001 0.000 2.644 143 Y HA 0.274 4.826 4.550 0.003 0.000 0.338 143 Y C 1.778 177.665 175.900 -0.020 0.000 1.119 143 Y CA -0.981 57.103 58.100 -0.027 0.000 1.060 143 Y CB 0.457 38.876 38.460 -0.068 0.000 1.294 143 Y HN -0.323 nan 8.280 nan 0.000 0.472 144 E N -0.001 120.287 120.200 0.147 0.000 2.077 144 E HA -0.032 4.319 4.350 0.002 0.000 0.193 144 E C -0.598 176.018 176.600 0.026 0.000 0.989 144 E CA 1.167 57.592 56.400 0.040 0.000 0.800 144 E CB 0.218 29.909 29.700 -0.015 0.000 0.746 144 E HN 0.269 nan 8.360 nan 0.000 0.452 145 V N 1.491 121.410 119.914 0.009 0.000 2.340 145 V HA 0.402 4.524 4.120 0.002 0.000 0.277 145 V C -0.407 175.688 176.094 0.002 0.000 1.017 145 V CA -0.418 61.870 62.300 -0.019 0.000 0.820 145 V CB 0.891 32.668 31.823 -0.078 0.000 1.028 145 V HN 0.291 nan 8.190 nan 0.000 0.436 146 A N 3.575 126.423 122.820 0.046 0.000 2.498 146 A HA 0.341 4.662 4.320 0.002 0.000 0.239 146 A C 0.411 178.013 177.584 0.031 0.000 1.068 146 A CA -0.006 52.077 52.037 0.076 0.000 0.766 146 A CB 0.239 19.273 19.000 0.056 0.000 1.003 146 A HN 0.846 nan 8.150 nan 0.000 0.497 147 E N 1.976 122.201 120.200 0.042 0.000 2.152 147 E HA 0.459 4.810 4.350 0.002 0.000 0.285 147 E C -1.460 175.173 176.600 0.054 0.000 1.043 147 E CA -0.242 56.167 56.400 0.016 0.000 0.839 147 E CB 0.518 30.215 29.700 -0.004 0.000 1.069 147 E HN 0.342 nan 8.360 nan 0.000 0.399 148 V N 7.216 127.159 119.914 0.048 0.000 2.567 148 V HA 0.362 4.483 4.120 0.002 0.000 0.298 148 V C -0.232 175.903 176.094 0.069 0.000 1.047 148 V CA -0.739 61.601 62.300 0.066 0.000 0.880 148 V CB 1.258 33.111 31.823 0.049 0.000 1.009 148 V HN 0.635 nan 8.190 nan 0.000 0.429 149 I N 1.712 122.346 120.570 0.107 0.000 2.647 149 I HA 1.038 5.210 4.170 0.002 0.000 0.295 149 I C -0.340 175.855 176.117 0.129 0.000 1.078 149 I CA -0.876 60.490 61.300 0.110 0.000 1.048 149 I CB 2.380 40.452 38.000 0.119 0.000 1.239 149 I HN 0.590 nan 8.210 nan 0.000 0.421 150 A N 6.336 129.210 122.820 0.091 0.000 2.343 150 A HA 0.832 5.154 4.320 0.002 0.000 0.316 150 A C -1.212 176.423 177.584 0.085 0.000 1.104 150 A CA -0.495 51.585 52.037 0.072 0.000 0.768 150 A CB 1.302 20.323 19.000 0.036 0.000 1.213 150 A HN 0.598 nan 8.150 nan 0.000 0.456 151 L N 4.031 125.313 121.223 0.098 0.000 2.322 151 L HA 0.563 4.904 4.340 0.002 0.000 0.281 151 L C -2.148 174.768 176.870 0.077 0.000 1.014 151 L CA -1.761 53.141 54.840 0.104 0.000 0.815 151 L CB 1.639 43.795 42.059 0.162 0.000 1.247 151 L HN 0.489 nan 8.230 nan 0.000 0.421 152 P HA 0.145 nan 4.420 nan 0.000 0.280 152 P C -0.732 176.625 177.300 0.094 0.000 1.244 152 P CA -0.272 62.870 63.100 0.070 0.000 0.784 152 P CB 1.325 33.057 31.700 0.053 0.000 0.913 153 V N 4.770 124.758 119.914 0.122 0.000 2.432 153 V HA 0.064 4.185 4.120 0.002 0.000 0.271 153 V C 1.530 177.765 176.094 0.235 0.000 1.046 153 V CA 0.214 62.608 62.300 0.156 0.000 0.945 153 V CB 0.786 32.698 31.823 0.148 0.000 0.992 153 V HN 0.551 nan 8.190 nan 0.000 0.471 154 E N 2.926 123.243 120.200 0.196 0.000 2.166 154 E HA 0.108 4.460 4.350 0.002 0.000 0.192 154 E C 0.425 177.212 176.600 0.312 0.000 0.967 154 E CA 0.662 57.190 56.400 0.214 0.000 0.840 154 E CB 0.499 30.278 29.700 0.131 0.000 0.795 154 E HN 0.778 nan 8.360 nan 0.000 0.470 155 Q N -1.345 118.589 119.800 0.224 0.000 2.605 155 Q HA 0.666 5.007 4.340 0.002 0.000 0.296 155 Q C -0.223 175.831 176.000 0.090 0.000 1.056 155 Q CA -0.710 55.222 55.803 0.215 0.000 0.778 155 Q CB 2.825 31.685 28.738 0.204 0.000 1.497 155 Q HN 0.146 nan 8.270 nan 0.000 0.443 156 G N 0.736 109.628 108.800 0.152 0.000 2.352 156 G HA2 0.014 3.975 3.960 0.002 0.000 0.283 156 G HA3 0.014 3.975 3.960 0.002 0.000 0.283 156 G C -1.792 173.234 174.900 0.211 0.000 1.308 156 G CA -1.018 44.140 45.100 0.097 0.000 0.892 156 G HN 0.465 nan 8.290 nan 0.000 0.504 157 N N 0.622 119.415 118.700 0.155 0.000 2.399 157 N HA 0.348 5.089 4.740 0.002 0.000 0.259 157 N C 1.250 176.955 175.510 0.325 0.000 1.160 157 N CA -0.481 52.679 53.050 0.182 0.000 0.946 157 N CB -0.111 38.438 38.487 0.102 0.000 1.156 157 N HN 0.300 nan 8.380 nan 0.000 0.489 158 F N 4.215 124.163 119.950 -0.003 0.000 2.154 158 F HA -0.061 4.467 4.527 0.002 0.000 0.301 158 F C -0.431 175.401 175.800 0.053 0.000 1.087 158 F CA 0.554 58.559 58.000 0.010 0.000 1.274 158 F CB -1.776 37.257 39.000 0.055 0.000 1.009 158 F HN 0.534 nan 8.300 nan 0.000 0.485 159 P HA -0.200 nan 4.420 nan 0.000 0.217 159 P C 1.635 179.071 177.300 0.226 0.000 1.150 159 P CA 1.350 64.568 63.100 0.196 0.000 0.832 159 P CB -0.255 31.527 31.700 0.138 0.000 0.787 160 Y N 0.106 120.475 120.300 0.116 0.000 2.286 160 Y HA -0.056 4.495 4.550 0.002 0.000 0.293 160 Y C 1.928 177.948 175.900 0.200 0.000 1.124 160 Y CA 1.234 59.427 58.100 0.156 0.000 1.178 160 Y CB -0.922 37.583 38.460 0.075 0.000 1.010 160 Y HN -0.229 nan 8.280 nan 0.000 0.536 161 L N 0.291 121.517 121.223 0.006 0.000 2.141 161 L HA -0.216 4.125 4.340 0.002 0.000 0.209 161 L C 2.635 179.451 176.870 -0.090 0.000 1.094 161 L CA 1.802 56.540 54.840 -0.170 0.000 0.763 161 L CB -0.605 41.211 42.059 -0.405 0.000 0.908 161 L HN 0.316 nan 8.230 nan 0.000 0.437 162 Q N -0.301 119.507 119.800 0.012 0.000 2.079 162 Q HA -0.263 4.078 4.340 0.002 0.000 0.200 162 Q C 2.202 178.209 176.000 0.011 0.000 0.974 162 Q CA 1.854 57.678 55.803 0.035 0.000 0.840 162 Q CB -0.318 28.474 28.738 0.090 0.000 0.898 162 Q HN 0.516 nan 8.270 nan 0.000 0.430 163 W N 0.592 121.814 121.300 -0.130 0.000 2.335 163 W HA -0.217 4.444 4.660 0.002 0.000 0.311 163 W C 1.776 178.174 176.519 -0.202 0.000 1.213 163 W CA 1.746 59.005 57.345 -0.144 0.000 1.274 163 W CB -0.564 28.812 29.460 -0.141 0.000 1.148 163 W HN -0.008 nan 8.180 nan 0.000 0.498 164 V N 1.749 121.372 119.914 -0.486 0.000 2.332 164 V HA -0.341 3.781 4.120 0.002 0.000 0.248 164 V C 2.704 178.510 176.094 -0.480 0.000 1.055 164 V CA 2.444 64.334 62.300 -0.683 0.000 1.038 164 V CB -1.050 30.488 31.823 -0.475 0.000 0.651 164 V HN 0.300 nan 8.190 nan 0.000 0.450 165 R N -0.182 120.143 120.500 -0.292 0.000 2.066 165 R HA -0.187 4.155 4.340 0.002 0.000 0.232 165 R C 2.380 178.549 176.300 -0.219 0.000 1.131 165 R CA 1.878 57.860 56.100 -0.197 0.000 0.955 165 R CB -0.216 30.023 30.300 -0.102 0.000 0.851 165 R HN 0.621 nan 8.270 nan 0.000 0.432 166 Q N 0.219 119.881 119.800 -0.229 0.000 2.084 166 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 166 Q C 1.976 177.822 176.000 -0.257 0.000 0.978 166 Q CA 1.817 57.504 55.803 -0.194 0.000 0.844 166 Q CB -0.080 28.583 28.738 -0.124 0.000 0.898 166 Q HN 0.396 nan 8.270 nan 0.000 0.426 167 V N -1.218 118.430 119.914 -0.443 0.000 3.592 167 V HA 0.051 4.172 4.120 0.002 0.000 0.272 167 V C 0.781 176.684 176.094 -0.318 0.000 1.228 167 V CA 0.638 62.695 62.300 -0.405 0.000 1.173 167 V CB -1.196 30.258 31.823 -0.615 0.000 0.873 167 V HN 0.282 nan 8.190 nan 0.000 0.476 168 T N 0.000 114.384 114.554 -0.283 0.000 3.816 168 T HA 0.000 4.351 4.350 0.002 0.000 0.228 168 T CA 0.000 61.972 62.100 -0.213 0.000 1.349 168 T CB 0.000 68.738 68.868 -0.216 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658