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 3bbn_1_F DATA FIRST_RESID 62 DATA SEQUENCE LRQYETMAVL RPDMTEDERL TLTQKYEELL VAGGAMYVEV FNRGVIPLAY DATA SEQUENCE SIKRKNKAGE TNNYLDGIYL LFTYFTKPES ISPLEAALVT DDDVIRSSSF DATA SEQUENCE KIRKRKY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.627 176.870 -0.405 0.000 1.165 62 L CA 0.000 54.615 54.840 -0.375 0.000 0.813 62 L CB 0.000 41.599 42.059 -0.766 0.000 0.961 63 R N 0.394 120.644 120.500 -0.417 0.000 2.832 63 R HA 0.657 4.997 4.340 -0.000 0.000 0.271 63 R C -1.176 174.884 176.300 -0.400 0.000 0.996 63 R CA -0.801 55.085 56.100 -0.356 0.000 0.977 63 R CB 1.759 31.786 30.300 -0.455 0.000 1.168 63 R HN 0.699 nan 8.270 nan 0.000 0.482 64 Q N 2.179 121.856 119.800 -0.204 0.000 2.295 64 Q HA 0.204 4.544 4.340 -0.000 0.000 0.259 64 Q C -1.374 174.402 176.000 -0.374 0.000 0.976 64 Q CA 0.215 55.983 55.803 -0.058 0.000 0.923 64 Q CB 0.981 29.758 28.738 0.064 0.000 1.185 64 Q HN 0.390 nan 8.270 nan 0.000 0.410 65 Y N 0.540 120.732 120.300 -0.180 0.000 2.570 65 Y HA 0.282 4.832 4.550 -0.000 0.000 0.345 65 Y C -0.304 175.481 175.900 -0.191 0.000 1.014 65 Y CA -1.132 56.813 58.100 -0.258 0.000 1.063 65 Y CB 1.920 40.086 38.460 -0.490 0.000 1.272 65 Y HN 0.511 nan 8.280 nan 0.000 0.477 66 E N -0.148 120.234 120.200 0.304 0.000 2.621 66 E HA 0.348 4.698 4.350 -0.000 0.000 0.263 66 E C -1.545 175.397 176.600 0.570 0.000 1.033 66 E CA -0.814 55.846 56.400 0.433 0.000 0.778 66 E CB 0.825 30.701 29.700 0.294 0.000 1.426 66 E HN 0.373 nan 8.360 nan 0.000 0.394 67 T N 3.926 118.920 114.554 0.733 0.000 2.749 67 T HA 0.214 4.564 4.350 -0.000 0.000 0.295 67 T C -0.138 174.899 174.700 0.562 0.000 0.936 67 T CA -0.277 62.199 62.100 0.626 0.000 1.060 67 T CB 0.590 69.827 68.868 0.614 0.000 0.904 67 T HN 0.522 nan 8.240 nan 0.000 0.500 68 M N 3.936 123.818 119.600 0.469 0.000 2.080 68 M HA 0.518 4.998 4.480 -0.000 0.000 0.350 68 M C -0.159 176.332 176.300 0.317 0.000 1.143 68 M CA -0.793 54.709 55.300 0.336 0.000 1.064 68 M CB 0.215 32.978 32.600 0.272 0.000 1.429 68 M HN 0.655 nan 8.290 nan 0.000 0.418 69 A N 5.171 128.179 122.820 0.313 0.000 2.350 69 A HA 0.413 4.733 4.320 -0.000 0.000 0.293 69 A C -0.083 177.625 177.584 0.206 0.000 1.231 69 A CA -0.549 51.651 52.037 0.272 0.000 0.883 69 A CB -0.038 19.166 19.000 0.340 0.000 1.133 69 A HN 0.675 nan 8.150 nan 0.000 0.533 70 V N 5.497 125.536 119.914 0.210 0.000 2.266 70 V HA -0.027 4.093 4.120 -0.000 0.000 0.240 70 V C 0.609 176.757 176.094 0.091 0.000 1.225 70 V CA -0.194 62.238 62.300 0.220 0.000 1.237 70 V CB -0.653 31.329 31.823 0.264 0.000 1.343 70 V HN 0.709 nan 8.190 nan 0.000 0.496 71 L N 5.021 126.248 121.223 0.007 0.000 2.513 71 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 71 L C 0.912 177.734 176.870 -0.080 0.000 1.187 71 L CA 0.770 55.590 54.840 -0.032 0.000 0.895 71 L CB 0.238 42.261 42.059 -0.059 0.000 1.147 71 L HN 0.604 nan 8.230 nan 0.000 0.483 72 R N 7.124 127.619 120.500 -0.009 0.000 2.438 72 R HA 0.168 4.508 4.340 -0.000 0.000 0.287 72 R C -1.316 174.959 176.300 -0.040 0.000 1.077 72 R CA -1.193 54.921 56.100 0.024 0.000 1.034 72 R CB 0.732 31.095 30.300 0.105 0.000 0.993 72 R HN 0.426 nan 8.270 nan 0.000 0.459 73 P HA -0.149 nan 4.420 nan 0.000 0.240 73 P C -0.490 176.706 177.300 -0.174 0.000 1.186 73 P CA 0.820 63.831 63.100 -0.147 0.000 0.755 73 P CB 0.304 31.900 31.700 -0.174 0.000 0.870 74 D N -0.555 119.760 120.400 -0.141 0.000 2.137 74 D HA 0.002 4.642 4.640 -0.000 0.000 0.202 74 D C 0.847 177.102 176.300 -0.076 0.000 0.970 74 D CA 0.902 54.827 54.000 -0.124 0.000 0.837 74 D CB -0.203 40.559 40.800 -0.062 0.000 0.981 74 D HN 0.196 nan 8.370 nan 0.000 0.475 75 M N 1.248 120.817 119.600 -0.052 0.000 2.185 75 M HA 0.138 4.618 4.480 -0.000 0.000 0.357 75 M C 0.652 176.925 176.300 -0.045 0.000 1.260 75 M CA -0.226 55.053 55.300 -0.036 0.000 1.124 75 M CB 1.258 33.848 32.600 -0.016 0.000 1.600 75 M HN -0.090 nan 8.290 nan 0.000 0.467 76 T N -1.038 113.493 114.554 -0.038 0.000 2.771 76 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 76 T C 1.039 175.721 174.700 -0.030 0.000 1.005 76 T CA -0.739 61.338 62.100 -0.038 0.000 0.944 76 T CB 0.593 69.441 68.868 -0.033 0.000 1.147 76 T HN 0.632 nan 8.240 nan 0.000 0.534 77 E N 0.218 120.401 120.200 -0.029 0.000 2.118 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 77 E C 1.622 178.212 176.600 -0.017 0.000 0.992 77 E CA 1.768 58.154 56.400 -0.024 0.000 0.804 77 E CB -0.258 29.428 29.700 -0.023 0.000 0.741 77 E HN 0.784 nan 8.360 nan 0.000 0.458 78 D N 0.122 120.513 120.400 -0.015 0.000 2.249 78 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 78 D C 1.627 177.922 176.300 -0.008 0.000 0.962 78 D CA 0.519 54.512 54.000 -0.011 0.000 0.860 78 D CB 0.275 41.067 40.800 -0.012 0.000 0.955 78 D HN -0.035 nan 8.370 nan 0.000 0.505 79 E N -0.146 120.049 120.200 -0.009 0.000 2.435 79 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 79 E C 1.776 178.380 176.600 0.007 0.000 1.029 79 E CA 0.270 56.667 56.400 -0.004 0.000 0.865 79 E CB 0.213 29.907 29.700 -0.009 0.000 0.833 79 E HN 0.378 nan 8.360 nan 0.000 0.510 80 R N -0.270 120.236 120.500 0.010 0.000 2.189 80 R HA 0.181 4.521 4.340 -0.000 0.000 0.203 80 R C 2.293 178.625 176.300 0.052 0.000 1.012 80 R CA 0.200 56.321 56.100 0.036 0.000 1.015 80 R CB 0.102 30.412 30.300 0.015 0.000 0.938 80 R HN 0.062 nan 8.270 nan 0.000 0.472 81 L N -0.160 121.077 121.223 0.024 0.000 2.313 81 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 81 L C 2.250 179.125 176.870 0.008 0.000 1.119 81 L CA 0.934 55.786 54.840 0.020 0.000 0.809 81 L CB -0.112 41.950 42.059 0.004 0.000 0.933 81 L HN 0.166 nan 8.230 nan 0.000 0.449 82 T N -0.692 113.863 114.554 0.003 0.000 3.054 82 T HA 0.049 4.399 4.350 -0.000 0.000 0.259 82 T C 1.730 176.422 174.700 -0.013 0.000 1.092 82 T CA 0.508 62.603 62.100 -0.008 0.000 1.121 82 T CB 0.117 68.979 68.868 -0.009 0.000 0.912 82 T HN 0.179 nan 8.240 nan 0.000 0.489 83 L N 0.623 121.842 121.223 -0.006 0.000 2.418 83 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 83 L C 2.473 179.283 176.870 -0.099 0.000 1.125 83 L CA 0.879 55.702 54.840 -0.029 0.000 0.835 83 L CB -0.143 41.914 42.059 -0.004 0.000 0.953 83 L HN 0.260 nan 8.230 nan 0.000 0.454 84 T N -1.793 112.728 114.554 -0.056 0.000 3.054 84 T HA -0.052 4.298 4.350 -0.000 0.000 0.259 84 T C 1.798 176.457 174.700 -0.069 0.000 1.092 84 T CA 0.538 62.587 62.100 -0.086 0.000 1.121 84 T CB 0.126 69.035 68.868 0.068 0.000 0.912 84 T HN 0.200 nan 8.240 nan 0.000 0.489 85 Q N 0.943 120.712 119.800 -0.052 0.000 2.354 85 Q HA 0.183 4.523 4.340 -0.000 0.000 0.203 85 Q C 1.870 177.838 176.000 -0.053 0.000 0.933 85 Q CA 0.728 56.494 55.803 -0.063 0.000 0.901 85 Q CB 0.062 28.772 28.738 -0.048 0.000 1.007 85 Q HN 0.456 nan 8.270 nan 0.000 0.495 86 K N -0.685 119.694 120.400 -0.035 0.000 2.365 86 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 86 K C 1.568 178.146 176.600 -0.036 0.000 1.042 86 K CA 0.300 56.567 56.287 -0.035 0.000 0.987 86 K CB 0.142 32.626 32.500 -0.027 0.000 0.779 86 K HN 0.127 nan 8.250 nan 0.000 0.484 87 Y N 1.607 121.770 120.300 -0.229 0.000 2.337 87 Y HA -0.113 4.437 4.550 -0.000 0.000 0.293 87 Y C 2.097 177.855 175.900 -0.237 0.000 1.123 87 Y CA 0.898 58.816 58.100 -0.304 0.000 1.201 87 Y CB 0.535 38.718 38.460 -0.462 0.000 1.011 87 Y HN 0.015 nan 8.280 nan 0.000 0.545 88 E N 0.013 120.174 120.200 -0.065 0.000 2.152 88 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 88 E C 1.608 178.152 176.600 -0.095 0.000 0.983 88 E CA 1.025 57.352 56.400 -0.121 0.000 0.818 88 E CB -0.081 29.504 29.700 -0.192 0.000 0.758 88 E HN 0.410 nan 8.360 nan 0.000 0.467 89 E N 0.300 120.448 120.200 -0.086 0.000 2.502 89 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 89 E C 1.687 178.237 176.600 -0.083 0.000 1.062 89 E CA 0.002 56.360 56.400 -0.070 0.000 0.867 89 E CB 0.070 29.735 29.700 -0.058 0.000 0.888 89 E HN 0.137 nan 8.360 nan 0.000 0.510 90 L N -0.777 120.371 121.223 -0.125 0.000 2.286 90 L HA 0.086 4.426 4.340 -0.000 0.000 0.203 90 L C 1.642 178.428 176.870 -0.140 0.000 1.068 90 L CA 0.483 55.230 54.840 -0.156 0.000 0.811 90 L CB 0.108 42.016 42.059 -0.252 0.000 0.989 90 L HN 0.249 nan 8.230 nan 0.000 0.467 91 L N -4.434 116.704 121.223 -0.142 0.000 2.362 91 L HA 0.208 4.548 4.340 -0.000 0.000 0.204 91 L C 1.987 178.865 176.870 0.014 0.000 1.060 91 L CA 0.320 55.124 54.840 -0.061 0.000 0.827 91 L CB -0.808 41.227 42.059 -0.039 0.000 1.027 91 L HN -0.216 nan 8.230 nan 0.000 0.474 92 V N 1.331 121.261 119.914 0.026 0.000 2.759 92 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 92 V C 2.116 178.234 176.094 0.041 0.000 1.080 92 V CA 1.325 63.665 62.300 0.067 0.000 1.101 92 V CB -1.125 30.738 31.823 0.065 0.000 0.698 92 V HN 0.517 nan 8.190 nan 0.000 0.477 93 A N 0.277 123.101 122.820 0.007 0.000 3.105 93 A HA 0.593 4.913 4.320 -0.000 0.000 0.272 93 A C 1.170 178.755 177.584 0.000 0.000 1.466 93 A CA 0.611 52.649 52.037 0.001 0.000 1.101 93 A CB -0.710 18.280 19.000 -0.016 0.000 1.065 93 A HN 0.587 nan 8.150 nan 0.000 0.643 94 G N -1.687 107.122 108.800 0.015 0.000 4.657 94 G HA2 0.451 4.411 3.960 -0.000 0.000 0.213 94 G HA3 0.451 4.411 3.960 -0.000 0.000 0.213 94 G C 0.688 175.604 174.900 0.027 0.000 0.912 94 G CA 0.547 45.654 45.100 0.011 0.000 0.815 94 G HN 1.687 nan 8.290 nan 0.000 0.384 95 G N -0.638 108.193 108.800 0.051 0.000 2.203 95 G HA2 0.336 4.296 3.960 -0.000 0.000 0.231 95 G HA3 0.336 4.296 3.960 -0.000 0.000 0.231 95 G C 0.305 175.275 174.900 0.117 0.000 1.058 95 G CA 0.728 45.873 45.100 0.075 0.000 0.781 95 G HN 1.756 nan 8.290 nan 0.000 0.496 96 A N -0.865 122.044 122.820 0.149 0.000 2.475 96 A HA 1.031 5.351 4.320 -0.000 0.000 0.281 96 A C -0.198 177.576 177.584 0.317 0.000 1.263 96 A CA -0.135 52.051 52.037 0.248 0.000 0.776 96 A CB 1.779 20.884 19.000 0.176 0.000 1.347 96 A HN 1.009 nan 8.150 nan 0.000 0.443 97 M N -1.062 118.805 119.600 0.446 0.000 2.843 97 M HA 0.588 5.068 4.480 -0.000 0.000 0.273 97 M C -1.955 174.652 176.300 0.512 0.000 1.286 97 M CA -0.641 54.905 55.300 0.411 0.000 0.807 97 M CB 2.393 35.146 32.600 0.255 0.000 1.684 97 M HN 0.929 nan 8.290 nan 0.000 0.458 98 Y N -1.019 119.412 120.300 0.218 0.000 2.605 98 Y HA 0.785 5.335 4.550 -0.000 0.000 0.343 98 Y C -0.916 175.081 175.900 0.161 0.000 1.036 98 Y CA -0.943 57.305 58.100 0.246 0.000 1.065 98 Y CB 0.235 38.823 38.460 0.213 0.000 1.288 98 Y HN 0.376 nan 8.280 nan 0.000 0.481 99 V N 0.054 120.025 119.914 0.095 0.000 3.149 99 V HA 0.382 4.502 4.120 -0.000 0.000 0.217 99 V C -0.036 175.998 176.094 -0.100 0.000 1.152 99 V CA 0.519 62.777 62.300 -0.071 0.000 1.286 99 V CB 0.232 32.095 31.823 0.066 0.000 1.179 99 V HN 0.864 nan 8.190 nan 0.000 0.509 100 E N -1.054 119.189 120.200 0.072 0.000 2.449 100 E HA 0.554 4.904 4.350 -0.000 0.000 0.278 100 E C -2.122 174.517 176.600 0.065 0.000 1.059 100 E CA -0.465 55.940 56.400 0.009 0.000 0.854 100 E CB 2.691 32.296 29.700 -0.159 0.000 1.465 100 E HN 0.209 nan 8.360 nan 0.000 0.462 101 V N -0.610 119.244 119.914 -0.099 0.000 2.638 101 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 101 V C -1.063 174.859 176.094 -0.287 0.000 1.052 101 V CA -0.770 61.477 62.300 -0.089 0.000 0.885 101 V CB 1.125 32.924 31.823 -0.040 0.000 0.999 101 V HN 0.508 nan 8.190 nan 0.000 0.424 102 F N 2.583 122.486 119.950 -0.077 0.000 2.403 102 F HA 0.527 5.054 4.527 -0.000 0.000 0.355 102 F C 0.338 176.081 175.800 -0.094 0.000 1.119 102 F CA -0.311 57.650 58.000 -0.065 0.000 1.007 102 F CB 1.661 40.635 39.000 -0.044 0.000 1.194 102 F HN 0.632 nan 8.300 nan 0.000 0.443 103 N N 2.573 121.312 118.700 0.065 0.000 2.426 103 N HA 0.268 5.008 4.740 -0.000 0.000 0.257 103 N C 1.026 176.573 175.510 0.061 0.000 1.002 103 N CA -0.193 52.868 53.050 0.018 0.000 0.942 103 N CB 0.878 39.352 38.487 -0.022 0.000 1.112 103 N HN 0.511 nan 8.380 nan 0.000 0.499 104 R N 2.381 122.920 120.500 0.065 0.000 2.119 104 R HA 0.177 4.517 4.340 -0.000 0.000 0.222 104 R C 0.479 176.817 176.300 0.063 0.000 1.088 104 R CA 0.805 56.952 56.100 0.078 0.000 0.984 104 R CB -0.040 30.326 30.300 0.109 0.000 0.884 104 R HN 0.814 nan 8.270 nan 0.000 0.447 105 G N -0.662 108.163 108.800 0.041 0.000 2.541 105 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 105 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 105 G C -0.916 173.993 174.900 0.015 0.000 1.286 105 G CA -0.654 44.459 45.100 0.021 0.000 0.894 105 G HN 0.011 nan 8.290 nan 0.000 0.575 106 V N 0.997 120.908 119.914 -0.004 0.000 2.364 106 V HA 0.372 4.492 4.120 -0.000 0.000 0.252 106 V C 0.878 176.985 176.094 0.022 0.000 1.075 106 V CA 0.315 62.604 62.300 -0.019 0.000 1.033 106 V CB -0.267 31.538 31.823 -0.031 0.000 1.116 106 V HN 0.531 nan 8.190 nan 0.000 0.488 107 I N 7.931 128.541 120.570 0.067 0.000 2.354 107 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 107 I C -1.940 174.261 176.117 0.139 0.000 0.989 107 I CA -2.149 59.228 61.300 0.127 0.000 1.188 107 I CB 2.382 40.512 38.000 0.217 0.000 1.342 107 I HN 0.383 nan 8.210 nan 0.000 0.457 108 P HA 0.075 nan 4.420 nan 0.000 0.269 108 P C -0.708 176.666 177.300 0.124 0.000 1.209 108 P CA -0.301 62.850 63.100 0.087 0.000 0.776 108 P CB 0.986 32.720 31.700 0.057 0.000 0.876 109 L N 1.920 123.213 121.223 0.116 0.000 2.453 109 L HA 0.157 4.497 4.340 -0.000 0.000 0.261 109 L C 1.787 178.722 176.870 0.107 0.000 1.179 109 L CA 0.167 55.086 54.840 0.131 0.000 0.813 109 L CB 0.537 42.660 42.059 0.108 0.000 1.110 109 L HN 0.492 nan 8.230 nan 0.000 0.466 110 A N 3.076 125.969 122.820 0.123 0.000 1.943 110 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 110 A C 0.154 177.851 177.584 0.189 0.000 1.181 110 A CA 0.814 52.925 52.037 0.124 0.000 0.653 110 A CB 0.040 19.104 19.000 0.107 0.000 0.833 110 A HN 0.622 nan 8.150 nan 0.000 0.451 111 Y N 0.578 120.908 120.300 0.050 0.000 2.421 111 Y HA 0.454 5.004 4.550 -0.000 0.000 0.339 111 Y C -0.188 175.746 175.900 0.057 0.000 0.996 111 Y CA -1.325 56.802 58.100 0.044 0.000 1.046 111 Y CB 1.541 40.022 38.460 0.035 0.000 1.226 111 Y HN 0.076 nan 8.280 nan 0.000 0.445 112 S N 6.815 122.253 115.700 -0.438 0.000 2.503 112 S HA 0.283 4.753 4.470 -0.000 0.000 0.317 112 S C -0.380 173.807 174.600 -0.688 0.000 1.162 112 S CA -0.482 57.478 58.200 -0.400 0.000 1.124 112 S CB -0.430 62.642 63.200 -0.214 0.000 1.207 112 S HN 0.598 nan 8.310 nan 0.000 0.538 113 I N 2.934 123.257 120.570 -0.412 0.000 2.396 113 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 113 I C 0.657 176.649 176.117 -0.208 0.000 0.999 113 I CA 0.125 61.249 61.300 -0.292 0.000 1.310 113 I CB 0.562 38.526 38.000 -0.059 0.000 1.404 113 I HN 0.797 nan 8.210 nan 0.000 0.496 114 K N 6.108 126.373 120.400 -0.225 0.000 3.239 114 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 114 K C 0.940 177.185 176.600 -0.593 0.000 1.049 114 K CA 0.753 56.860 56.287 -0.301 0.000 0.769 114 K CB -0.402 31.965 32.500 -0.221 0.000 1.305 114 K HN 0.884 nan 8.250 nan 0.000 0.469 115 R N 0.693 120.931 120.500 -0.438 0.000 2.092 115 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 115 R C 0.469 176.506 176.300 -0.438 0.000 1.119 115 R CA 1.656 57.512 56.100 -0.406 0.000 0.970 115 R CB -0.357 29.831 30.300 -0.186 0.000 0.864 115 R HN 0.529 nan 8.270 nan 0.000 0.440 116 K N -0.274 119.939 120.400 -0.312 0.000 2.592 116 K HA 0.293 4.613 4.320 -0.000 0.000 0.265 116 K C -1.612 174.903 176.600 -0.141 0.000 1.006 116 K CA -0.518 55.648 56.287 -0.203 0.000 0.907 116 K CB 0.960 33.403 32.500 -0.095 0.000 1.309 116 K HN -0.084 nan 8.250 nan 0.000 0.452 117 N N 3.436 122.059 118.700 -0.128 0.000 2.576 117 N HA 0.144 4.884 4.740 -0.000 0.000 0.269 117 N C -0.991 174.488 175.510 -0.052 0.000 1.058 117 N CA -0.350 52.653 53.050 -0.079 0.000 0.860 117 N CB 0.724 39.162 38.487 -0.081 0.000 1.249 117 N HN 0.674 nan 8.380 nan 0.000 0.525 118 K N 0.115 120.494 120.400 -0.034 0.000 3.181 118 K HA -0.164 4.156 4.320 -0.000 0.000 0.269 118 K C -0.744 175.846 176.600 -0.016 0.000 1.097 118 K CA 0.716 56.991 56.287 -0.020 0.000 0.783 118 K CB -1.821 30.670 32.500 -0.014 0.000 1.267 118 K HN 0.688 nan 8.250 nan 0.000 0.484 119 A N -0.729 122.080 122.820 -0.018 0.000 2.681 119 A HA 0.840 5.160 4.320 -0.000 0.000 0.278 119 A C 0.316 177.899 177.584 -0.002 0.000 1.272 119 A CA -0.042 51.991 52.037 -0.006 0.000 0.750 119 A CB 0.641 19.638 19.000 -0.006 0.000 1.351 119 A HN 0.327 nan 8.150 nan 0.000 0.514 120 G N -0.906 107.899 108.800 0.009 0.000 2.503 120 G HA2 0.435 4.395 3.960 -0.000 0.000 0.257 120 G HA3 0.435 4.395 3.960 -0.000 0.000 0.257 120 G C 0.186 175.092 174.900 0.009 0.000 1.214 120 G CA 0.156 45.263 45.100 0.011 0.000 0.839 120 G HN 0.719 nan 8.290 nan 0.000 0.559 121 E N -0.183 120.022 120.200 0.008 0.000 2.077 121 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 121 E C 1.481 178.089 176.600 0.013 0.000 0.989 121 E CA 1.488 57.892 56.400 0.007 0.000 0.800 121 E CB -0.030 29.674 29.700 0.007 0.000 0.746 121 E HN 0.554 nan 8.360 nan 0.000 0.452 122 T N 0.153 114.718 114.554 0.018 0.000 3.477 122 T HA 0.352 4.702 4.350 -0.000 0.000 0.347 122 T C -0.462 174.260 174.700 0.037 0.000 1.567 122 T CA -0.684 61.430 62.100 0.023 0.000 1.169 122 T CB -0.034 68.845 68.868 0.019 0.000 1.196 122 T HN -0.128 nan 8.240 nan 0.000 0.768 123 N N 2.302 121.031 118.700 0.048 0.000 2.542 123 N HA 0.342 5.082 4.740 -0.000 0.000 0.288 123 N C -1.967 173.611 175.510 0.114 0.000 1.115 123 N CA -0.483 52.624 53.050 0.096 0.000 0.924 123 N CB 1.517 40.074 38.487 0.116 0.000 1.526 123 N HN 0.512 nan 8.380 nan 0.000 0.515 124 N N 1.667 120.459 118.700 0.153 0.000 2.346 124 N HA 0.317 5.057 4.740 -0.000 0.000 0.289 124 N C -1.509 174.166 175.510 0.275 0.000 1.027 124 N CA -0.420 52.723 53.050 0.154 0.000 0.864 124 N CB 1.160 39.688 38.487 0.068 0.000 1.370 124 N HN 0.314 nan 8.380 nan 0.000 0.481 125 Y N 2.823 123.089 120.300 -0.055 0.000 2.700 125 Y HA 0.254 4.804 4.550 0.000 0.000 0.333 125 Y C 0.630 176.496 175.900 -0.056 0.000 1.036 125 Y CA -0.764 57.303 58.100 -0.054 0.000 1.287 125 Y CB 0.177 38.600 38.460 -0.061 0.000 1.132 125 Y HN 0.533 nan 8.280 nan 0.000 0.510 126 L N 0.932 122.195 121.223 0.067 0.000 2.034 126 L HA -0.051 4.289 4.340 -0.000 0.000 0.203 126 L C 1.377 178.264 176.870 0.027 0.000 1.074 126 L CA 1.154 56.015 54.840 0.034 0.000 0.748 126 L CB -0.459 41.610 42.059 0.018 0.000 0.905 126 L HN 0.482 nan 8.230 nan 0.000 0.439 127 D N -0.397 120.001 120.400 -0.003 0.000 2.447 127 D HA 0.455 5.095 4.640 -0.000 0.000 0.265 127 D C 0.102 176.379 176.300 -0.038 0.000 1.250 127 D CA -0.013 53.979 54.000 -0.013 0.000 1.046 127 D CB 1.444 42.222 40.800 -0.036 0.000 1.095 127 D HN 0.100 nan 8.370 nan 0.000 0.555 128 G N -0.893 107.854 108.800 -0.088 0.000 2.633 128 G HA2 0.370 4.330 3.960 -0.000 0.000 0.299 128 G HA3 0.370 4.330 3.960 -0.000 0.000 0.299 128 G C -1.612 173.029 174.900 -0.431 0.000 1.501 128 G CA -0.718 44.237 45.100 -0.242 0.000 0.887 128 G HN 0.466 nan 8.290 nan 0.000 0.561 129 I N 1.097 121.358 120.570 -0.516 0.000 2.493 129 I HA 0.715 4.885 4.170 -0.000 0.000 0.298 129 I C -1.260 174.446 176.117 -0.684 0.000 0.998 129 I CA -1.133 59.897 61.300 -0.449 0.000 1.137 129 I CB 1.666 39.544 38.000 -0.202 0.000 1.310 129 I HN 0.545 nan 8.210 nan 0.000 0.445 130 Y N 7.094 127.386 120.300 -0.014 0.000 2.376 130 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 130 Y C -0.599 175.263 175.900 -0.064 0.000 0.965 130 Y CA -1.017 57.069 58.100 -0.023 0.000 1.078 130 Y CB 1.648 40.103 38.460 -0.009 0.000 1.193 130 Y HN 0.330 nan 8.280 nan 0.000 0.452 131 L N 3.663 124.891 121.223 0.008 0.000 2.482 131 L HA 0.682 5.022 4.340 -0.000 0.000 0.263 131 L C -1.493 175.208 176.870 -0.281 0.000 0.957 131 L CA -1.592 53.144 54.840 -0.175 0.000 0.836 131 L CB 1.496 43.342 42.059 -0.355 0.000 1.324 131 L HN 0.392 nan 8.230 nan 0.000 0.406 132 L N 0.080 121.171 121.223 -0.220 0.000 2.313 132 L HA 0.669 5.009 4.340 -0.000 0.000 0.283 132 L C -1.267 175.527 176.870 -0.126 0.000 1.013 132 L CA -0.563 54.212 54.840 -0.108 0.000 0.816 132 L CB 0.724 42.808 42.059 0.042 0.000 1.236 132 L HN 0.550 nan 8.230 nan 0.000 0.419 133 F N 1.837 121.885 119.950 0.164 0.000 2.375 133 F HA 0.376 4.903 4.527 -0.000 0.000 0.362 133 F C 1.284 177.353 175.800 0.448 0.000 1.129 133 F CA -0.334 57.768 58.000 0.169 0.000 1.154 133 F CB 1.414 40.327 39.000 -0.146 0.000 1.205 133 F HN 0.664 nan 8.300 nan 0.000 0.513 134 T N 5.403 120.283 114.554 0.543 0.000 2.727 134 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 134 T C -0.570 174.488 174.700 0.596 0.000 0.942 134 T CA -0.220 62.178 62.100 0.497 0.000 0.997 134 T CB -0.234 68.828 68.868 0.324 0.000 0.917 134 T HN 0.502 nan 8.240 nan 0.000 0.487 135 Y N 3.568 124.101 120.300 0.388 0.000 3.068 135 Y HA 0.871 5.421 4.550 -0.000 0.000 0.302 135 Y C -1.715 174.457 175.900 0.453 0.000 1.610 135 Y CA -2.574 55.773 58.100 0.412 0.000 1.078 135 Y CB 0.854 39.587 38.460 0.456 0.000 1.418 135 Y HN 0.447 nan 8.280 nan 0.000 0.525 136 F N 0.602 120.722 119.950 0.284 0.000 2.653 136 F HA 0.638 5.165 4.527 0.000 0.000 0.327 136 F C -0.705 175.236 175.800 0.234 0.000 1.195 136 F CA -0.299 57.788 58.000 0.146 0.000 0.993 136 F CB 1.789 40.871 39.000 0.136 0.000 1.259 136 F HN 0.897 nan 8.300 nan 0.000 0.478 137 T N 3.992 118.501 114.554 -0.075 0.000 2.754 137 T HA 0.426 4.776 4.350 -0.000 0.000 0.296 137 T C -1.306 173.327 174.700 -0.111 0.000 1.205 137 T CA -0.808 61.279 62.100 -0.022 0.000 1.009 137 T CB 1.518 70.499 68.868 0.187 0.000 1.368 137 T HN 0.519 nan 8.240 nan 0.000 0.509 138 K N 2.369 122.732 120.400 -0.061 0.000 2.326 138 K HA 0.256 4.576 4.320 -0.000 0.000 0.275 138 K C -1.558 175.049 176.600 0.012 0.000 1.018 138 K CA -1.687 54.571 56.287 -0.049 0.000 0.962 138 K CB 0.868 33.341 32.500 -0.044 0.000 0.953 138 K HN 0.378 nan 8.250 nan 0.000 0.475 139 P HA -0.169 nan 4.420 nan 0.000 0.230 139 P C 0.340 177.639 177.300 -0.001 0.000 1.158 139 P CA 1.195 64.344 63.100 0.080 0.000 0.769 139 P CB 0.215 31.965 31.700 0.084 0.000 0.807 140 E N -0.636 119.551 120.200 -0.022 0.000 2.340 140 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 140 E C 1.087 177.654 176.600 -0.056 0.000 0.996 140 E CA 0.180 56.559 56.400 -0.034 0.000 0.869 140 E CB -0.365 29.320 29.700 -0.026 0.000 0.835 140 E HN -0.043 nan 8.360 nan 0.000 0.493 141 S N 0.409 116.068 115.700 -0.069 0.000 2.618 141 S HA 0.174 4.644 4.470 -0.000 0.000 0.242 141 S C 0.890 175.414 174.600 -0.126 0.000 0.972 141 S CA -0.292 57.856 58.200 -0.086 0.000 1.004 141 S CB 0.065 63.220 63.200 -0.074 0.000 0.778 141 S HN 0.219 nan 8.310 nan 0.000 0.459 142 I N 0.648 121.121 120.570 -0.161 0.000 3.081 142 I HA 0.103 4.273 4.170 -0.000 0.000 0.274 142 I C 1.892 177.918 176.117 -0.151 0.000 1.178 142 I CA 1.008 62.163 61.300 -0.241 0.000 1.460 142 I CB 0.030 37.772 38.000 -0.430 0.000 1.137 142 I HN 0.109 nan 8.210 nan 0.000 0.443 143 S N 1.316 116.951 115.700 -0.107 0.000 2.377 143 S HA 0.079 4.549 4.470 -0.000 0.000 0.223 143 S C -0.733 173.830 174.600 -0.063 0.000 1.030 143 S CA 1.050 59.206 58.200 -0.074 0.000 0.970 143 S CB -0.992 62.175 63.200 -0.056 0.000 0.830 143 S HN 0.350 nan 8.310 nan 0.000 0.473 144 P HA 0.101 nan 4.420 nan 0.000 0.245 144 P C 1.272 178.528 177.300 -0.074 0.000 1.212 144 P CA 0.233 63.296 63.100 -0.061 0.000 0.774 144 P CB 0.084 31.747 31.700 -0.061 0.000 0.999 145 L N 1.088 122.257 121.223 -0.090 0.000 2.068 145 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 145 L C 1.843 178.682 176.870 -0.052 0.000 1.076 145 L CA 2.153 56.926 54.840 -0.111 0.000 0.753 145 L CB -0.751 41.225 42.059 -0.137 0.000 0.910 145 L HN 0.092 nan 8.230 nan 0.000 0.439 146 E N -0.556 119.628 120.200 -0.027 0.000 2.358 146 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 146 E C 1.768 178.370 176.600 0.003 0.000 1.010 146 E CA 0.835 57.240 56.400 0.009 0.000 0.856 146 E CB -0.090 29.614 29.700 0.007 0.000 0.795 146 E HN 0.424 nan 8.360 nan 0.000 0.504 147 A N 1.401 124.211 122.820 -0.016 0.000 2.030 147 A HA 0.348 4.668 4.320 -0.000 0.000 0.215 147 A C 2.341 179.916 177.584 -0.014 0.000 1.164 147 A CA 0.794 52.822 52.037 -0.014 0.000 0.697 147 A CB -0.194 18.793 19.000 -0.023 0.000 0.827 147 A HN 0.347 nan 8.150 nan 0.000 0.457 148 A N -1.066 121.740 122.820 -0.024 0.000 2.123 148 A HA 0.283 4.603 4.320 -0.000 0.000 0.214 148 A C 1.844 179.423 177.584 -0.008 0.000 1.152 148 A CA 0.933 52.954 52.037 -0.026 0.000 0.728 148 A CB -0.251 18.718 19.000 -0.051 0.000 0.814 148 A HN 0.357 nan 8.150 nan 0.000 0.464 149 L N -1.607 119.622 121.223 0.009 0.000 2.145 149 L HA 0.081 4.421 4.340 -0.000 0.000 0.201 149 L C 2.311 179.201 176.870 0.034 0.000 1.075 149 L CA 1.100 55.960 54.840 0.033 0.000 0.773 149 L CB -0.419 41.679 42.059 0.064 0.000 0.936 149 L HN 0.185 nan 8.230 nan 0.000 0.451 150 V N -0.269 119.663 119.914 0.030 0.000 3.141 150 V HA -0.186 3.934 4.120 -0.000 0.000 0.265 150 V C 2.268 178.374 176.094 0.019 0.000 1.126 150 V CA 1.852 64.169 62.300 0.029 0.000 1.141 150 V CB -0.566 31.272 31.823 0.026 0.000 0.743 150 V HN 0.746 nan 8.190 nan 0.000 0.492 151 T N -2.851 111.710 114.554 0.012 0.000 2.995 151 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 151 T C 0.927 175.633 174.700 0.010 0.000 1.091 151 T CA 0.448 62.552 62.100 0.007 0.000 1.128 151 T CB -0.157 68.711 68.868 -0.000 0.000 0.891 151 T HN 0.481 nan 8.240 nan 0.000 0.492 152 D N 1.337 121.745 120.400 0.015 0.000 2.329 152 D HA 0.082 4.722 4.640 -0.000 0.000 0.246 152 D C 0.370 176.684 176.300 0.024 0.000 1.111 152 D CA -0.344 53.666 54.000 0.017 0.000 0.941 152 D CB 1.098 41.910 40.800 0.019 0.000 1.169 152 D HN 0.007 nan 8.370 nan 0.000 0.441 153 D N 0.503 120.918 120.400 0.026 0.000 2.378 153 D HA -0.058 4.582 4.640 -0.000 0.000 0.227 153 D C 0.319 176.650 176.300 0.053 0.000 1.012 153 D CA 0.614 54.636 54.000 0.036 0.000 0.905 153 D CB 0.277 41.099 40.800 0.036 0.000 0.895 153 D HN 0.529 nan 8.370 nan 0.000 0.532 154 D N -1.262 119.167 120.400 0.048 0.000 2.560 154 D HA 0.270 4.910 4.640 -0.000 0.000 0.277 154 D C 0.103 176.438 176.300 0.059 0.000 1.194 154 D CA -0.722 53.312 54.000 0.058 0.000 1.092 154 D CB 0.483 41.308 40.800 0.041 0.000 1.169 154 D HN -0.112 nan 8.370 nan 0.000 0.607 155 V N -2.582 117.368 119.914 0.061 0.000 3.910 155 V HA -0.225 3.895 4.120 -0.000 0.000 0.510 155 V C 0.476 176.613 176.094 0.071 0.000 0.682 155 V CA 0.414 62.757 62.300 0.071 0.000 2.016 155 V CB -2.029 29.845 31.823 0.084 0.000 2.410 155 V HN 0.705 nan 8.190 nan 0.000 0.511 156 I N 2.558 123.176 120.570 0.079 0.000 2.193 156 I HA 0.113 4.283 4.170 -0.000 0.000 0.240 156 I C 1.628 177.794 176.117 0.081 0.000 1.084 156 I CA 1.944 63.289 61.300 0.075 0.000 1.365 156 I CB 0.021 38.074 38.000 0.089 0.000 1.064 156 I HN 0.881 nan 8.210 nan 0.000 0.410 157 R N 0.002 120.566 120.500 0.106 0.000 2.651 157 R HA 0.435 4.775 4.340 -0.000 0.000 0.278 157 R C -1.521 174.856 176.300 0.127 0.000 1.010 157 R CA -0.355 55.809 56.100 0.106 0.000 0.896 157 R CB 2.012 32.381 30.300 0.116 0.000 1.211 157 R HN -0.111 nan 8.270 nan 0.000 0.456 158 S N 1.552 117.317 115.700 0.108 0.000 2.542 158 S HA 0.211 4.681 4.470 -0.000 0.000 0.245 158 S C -1.029 173.629 174.600 0.096 0.000 1.325 158 S CA -0.443 57.834 58.200 0.127 0.000 1.176 158 S CB 1.377 64.641 63.200 0.108 0.000 1.045 158 S HN 0.483 nan 8.310 nan 0.000 0.481 159 S N 3.054 118.827 115.700 0.122 0.000 2.433 159 S HA 0.548 5.018 4.470 -0.000 0.000 0.310 159 S C 0.138 174.732 174.600 -0.009 0.000 1.097 159 S CA -0.677 57.523 58.200 -0.001 0.000 1.103 159 S CB 0.450 63.640 63.200 -0.016 0.000 0.992 159 S HN 0.677 nan 8.310 nan 0.000 0.469 160 S N 4.485 120.104 115.700 -0.135 0.000 2.525 160 S HA 0.737 5.207 4.470 -0.000 0.000 0.278 160 S C -0.790 173.666 174.600 -0.241 0.000 1.234 160 S CA -0.540 57.641 58.200 -0.033 0.000 1.058 160 S CB 0.312 63.485 63.200 -0.045 0.000 0.983 160 S HN 0.525 nan 8.310 nan 0.000 0.495 161 F N 0.602 120.677 119.950 0.208 0.000 2.563 161 F HA 0.498 5.025 4.527 0.000 0.000 0.316 161 F C 0.379 176.319 175.800 0.233 0.000 1.076 161 F CA -0.973 57.138 58.000 0.185 0.000 0.921 161 F CB 2.198 41.279 39.000 0.136 0.000 1.209 161 F HN 0.448 nan 8.300 nan 0.000 0.462 162 K N 3.330 123.928 120.400 0.329 0.000 2.263 162 K HA 0.507 4.827 4.320 -0.000 0.000 0.272 162 K C -0.997 175.656 176.600 0.088 0.000 1.033 162 K CA -0.394 55.965 56.287 0.121 0.000 0.884 162 K CB 1.988 34.522 32.500 0.057 0.000 1.107 162 K HN 0.562 nan 8.250 nan 0.000 0.460 163 I N 2.855 123.439 120.570 0.024 0.000 2.377 163 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 163 I C 0.965 177.077 176.117 -0.008 0.000 0.987 163 I CA -0.435 60.881 61.300 0.027 0.000 1.185 163 I CB 0.959 38.988 38.000 0.049 0.000 1.341 163 I HN 0.624 nan 8.210 nan 0.000 0.455 164 R N 5.018 125.520 120.500 0.002 0.000 2.206 164 R HA 0.138 4.478 4.340 -0.000 0.000 0.198 164 R C 0.428 176.730 176.300 0.003 0.000 0.986 164 R CA 0.186 56.285 56.100 -0.003 0.000 1.029 164 R CB 0.263 30.563 30.300 -0.000 0.000 0.966 164 R HN 0.529 nan 8.270 nan 0.000 0.487 165 K N 1.382 121.786 120.400 0.006 0.000 2.249 165 K HA 0.057 4.377 4.320 -0.000 0.000 0.280 165 K C -0.433 176.179 176.600 0.020 0.000 1.033 165 K CA -0.351 55.941 56.287 0.008 0.000 0.946 165 K CB 0.794 33.296 32.500 0.002 0.000 1.005 165 K HN -0.294 nan 8.250 nan 0.000 0.469 166 R N 3.589 124.103 120.500 0.022 0.000 2.196 166 R HA 0.125 4.465 4.340 -0.000 0.000 0.340 166 R C -0.876 175.465 176.300 0.068 0.000 1.043 166 R CA -0.058 56.065 56.100 0.038 0.000 0.883 166 R CB 0.461 30.776 30.300 0.025 0.000 1.078 166 R HN 0.435 nan 8.270 nan 0.000 0.462 167 K N 3.944 124.398 120.400 0.089 0.000 2.258 167 K HA 0.129 4.449 4.320 -0.000 0.000 0.284 167 K C -0.794 175.913 176.600 0.177 0.000 1.051 167 K CA -0.450 55.914 56.287 0.128 0.000 0.923 167 K CB 1.006 33.585 32.500 0.133 0.000 1.046 167 K HN 0.434 nan 8.250 nan 0.000 0.474 168 Y N 0.000 120.329 120.300 0.049 0.000 2.660 168 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 168 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 168 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 168 Y HN 0.000 nan 8.280 nan 0.000 0.758