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 1y51_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKTFKVVSD SGIHARPATI LVQTASKWNS EIQLEYNGKT VNLKSIMGVM DATA SEQUENCE SLGIPKGATI KITAEGADAA EAMAALTDTL AKEGLAE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 E N 1.307 121.500 120.200 -0.011 0.000 2.321 3 E HA 0.635 4.985 4.350 -0.000 0.000 0.278 3 E C -1.749 174.833 176.600 -0.030 0.000 0.902 3 E CA -0.419 55.980 56.400 -0.003 0.000 0.758 3 E CB 1.981 31.677 29.700 -0.006 0.000 1.213 3 E HN 0.734 nan 8.360 nan 0.000 0.426 4 K N 1.910 122.297 120.400 -0.022 0.000 2.543 4 K HA 0.346 4.666 4.320 -0.000 0.000 0.255 4 K C -1.269 175.244 176.600 -0.145 0.000 0.934 4 K CA -0.460 55.733 56.287 -0.157 0.000 0.810 4 K CB 1.522 33.867 32.500 -0.259 0.000 1.315 4 K HN 0.621 nan 8.250 nan 0.000 0.433 5 T N 0.003 114.413 114.554 -0.240 0.000 2.902 5 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 5 T C -0.388 174.110 174.700 -0.338 0.000 1.009 5 T CA -0.517 61.508 62.100 -0.125 0.000 1.051 5 T CB 0.493 69.336 68.868 -0.043 0.000 0.999 5 T HN 0.256 nan 8.240 nan 0.000 0.474 6 F N 0.169 120.123 119.950 0.007 0.000 2.603 6 F HA 0.683 5.210 4.527 -0.000 0.000 0.317 6 F C 0.015 175.818 175.800 0.006 0.000 1.066 6 F CA -1.336 56.665 58.000 0.002 0.000 0.941 6 F CB 2.370 41.367 39.000 -0.006 0.000 1.291 6 F HN 0.516 nan 8.300 nan 0.000 0.472 7 K N 1.176 121.698 120.400 0.203 0.000 2.206 7 K HA 0.651 4.971 4.320 -0.000 0.000 0.264 7 K C -1.537 175.118 176.600 0.091 0.000 0.967 7 K CA -0.428 55.928 56.287 0.115 0.000 0.844 7 K CB 1.382 33.927 32.500 0.074 0.000 1.099 7 K HN 0.448 nan 8.250 nan 0.000 0.441 8 V N 6.024 125.964 119.914 0.044 0.000 2.488 8 V HA 0.076 4.196 4.120 -0.000 0.000 0.277 8 V C 0.902 176.999 176.094 0.006 0.000 1.046 8 V CA -0.025 62.275 62.300 -0.000 0.000 0.986 8 V CB 0.942 32.733 31.823 -0.053 0.000 0.989 8 V HN 0.763 nan 8.190 nan 0.000 0.475 9 V N 1.589 121.506 119.914 0.005 0.000 3.477 9 V HA 0.286 4.406 4.120 -0.000 0.000 0.297 9 V C 0.935 177.031 176.094 0.003 0.000 1.433 9 V CA 0.292 62.598 62.300 0.010 0.000 1.052 9 V CB 0.586 32.420 31.823 0.018 0.000 0.895 9 V HN 0.685 nan 8.190 nan 0.000 0.438 10 S N 1.259 116.956 115.700 -0.006 0.000 2.531 10 S HA 0.130 4.600 4.470 -0.000 0.000 0.279 10 S C 0.933 175.537 174.600 0.007 0.000 1.305 10 S CA 0.032 58.231 58.200 -0.002 0.000 1.058 10 S CB 0.756 63.951 63.200 -0.009 0.000 0.899 10 S HN 0.495 nan 8.310 nan 0.000 0.493 11 D N 2.675 123.081 120.400 0.010 0.000 2.182 11 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 11 D C 1.745 178.057 176.300 0.020 0.000 0.986 11 D CA 1.819 55.826 54.000 0.012 0.000 0.847 11 D CB -0.127 40.678 40.800 0.008 0.000 0.942 11 D HN 0.655 nan 8.370 nan 0.000 0.467 12 S N -1.108 114.611 115.700 0.032 0.000 2.597 12 S HA 0.450 4.920 4.470 -0.000 0.000 0.224 12 S C 1.195 175.889 174.600 0.157 0.000 0.955 12 S CA 0.244 58.479 58.200 0.058 0.000 0.933 12 S CB 0.377 63.606 63.200 0.048 0.000 0.788 12 S HN 0.366 nan 8.310 nan 0.000 0.488 13 G N 2.046 110.899 108.800 0.087 0.000 2.569 13 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.259 13 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.259 13 G C -0.468 174.401 174.900 -0.051 0.000 1.263 13 G CA -0.086 45.035 45.100 0.036 0.000 0.928 13 G HN 0.621 nan 8.290 nan 0.000 0.572 14 I N 1.912 122.275 120.570 -0.345 0.000 2.371 14 I HA 0.563 4.733 4.170 -0.000 0.000 0.282 14 I C 0.059 175.779 176.117 -0.662 0.000 1.031 14 I CA -0.444 60.632 61.300 -0.374 0.000 1.180 14 I CB 1.040 38.850 38.000 -0.316 0.000 1.336 14 I HN 0.580 nan 8.210 nan 0.000 0.467 15 H N 3.115 122.155 119.070 -0.050 0.000 2.933 15 H HA 0.754 5.310 4.556 -0.000 0.000 0.310 15 H C 0.486 175.797 175.328 -0.029 0.000 1.351 15 H CA 0.115 56.141 56.048 -0.036 0.000 1.137 15 H CB 1.117 30.860 29.762 -0.032 0.000 1.853 15 H HN 0.632 nan 8.280 nan 0.000 0.539 16 A N 0.546 123.440 122.820 0.123 0.000 5.481 16 A HA -0.408 3.912 4.320 -0.000 0.000 0.318 16 A C 1.878 179.478 177.584 0.026 0.000 1.837 16 A CA 2.506 54.577 52.037 0.058 0.000 0.717 16 A CB -1.339 17.690 19.000 0.049 0.000 1.349 16 A HN 0.846 nan 8.150 nan 0.000 0.388 17 R N 0.960 121.470 120.500 0.017 0.000 2.075 17 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 17 R C -0.739 175.559 176.300 -0.003 0.000 1.126 17 R CA 2.220 58.323 56.100 0.005 0.000 0.963 17 R CB -1.602 28.700 30.300 0.003 0.000 0.858 17 R HN 0.569 nan 8.270 nan 0.000 0.435 18 P HA -0.029 nan 4.420 nan 0.000 0.217 18 P C 0.735 178.015 177.300 -0.032 0.000 1.150 18 P CA 1.907 64.996 63.100 -0.018 0.000 0.832 18 P CB -0.183 31.505 31.700 -0.020 0.000 0.787 19 A N -0.841 121.959 122.820 -0.033 0.000 1.930 19 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 19 A C 2.211 179.776 177.584 -0.032 0.000 1.175 19 A CA 2.231 54.237 52.037 -0.051 0.000 0.627 19 A CB -1.871 17.095 19.000 -0.057 0.000 0.815 19 A HN 0.151 nan 8.150 nan 0.000 0.443 20 T N 0.443 114.987 114.554 -0.017 0.000 2.746 20 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 20 T C 1.784 176.475 174.700 -0.014 0.000 1.039 20 T CA 1.594 63.686 62.100 -0.012 0.000 1.142 20 T CB -0.407 68.457 68.868 -0.006 0.000 0.866 20 T HN 0.439 nan 8.240 nan 0.000 0.444 21 I N 0.473 121.034 120.570 -0.015 0.000 2.252 21 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 21 I C 2.316 178.426 176.117 -0.012 0.000 1.102 21 I CA 0.717 62.009 61.300 -0.013 0.000 1.385 21 I CB -0.348 37.645 38.000 -0.012 0.000 1.064 21 I HN 0.157 nan 8.210 nan 0.000 0.414 22 L N 0.576 121.784 121.223 -0.024 0.000 2.012 22 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 22 L C 2.434 179.300 176.870 -0.007 0.000 1.073 22 L CA 1.812 56.635 54.840 -0.028 0.000 0.748 22 L CB -0.455 41.566 42.059 -0.063 0.000 0.891 22 L HN -0.028 nan 8.230 nan 0.000 0.431 23 V N -0.532 119.376 119.914 -0.011 0.000 2.343 23 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 23 V C 2.553 178.650 176.094 0.005 0.000 1.051 23 V CA 2.075 64.375 62.300 -0.000 0.000 1.036 23 V CB -0.673 31.146 31.823 -0.006 0.000 0.654 23 V HN 0.573 nan 8.190 nan 0.000 0.451 24 Q N -0.617 119.180 119.800 -0.004 0.000 2.124 24 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 24 Q C 2.373 178.365 176.000 -0.013 0.000 0.977 24 Q CA 1.997 57.791 55.803 -0.016 0.000 0.850 24 Q CB -0.364 28.361 28.738 -0.021 0.000 0.901 24 Q HN 0.626 nan 8.270 nan 0.000 0.429 25 T N 0.949 115.517 114.554 0.025 0.000 2.684 25 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 25 T C 1.904 176.710 174.700 0.177 0.000 1.036 25 T CA 1.321 63.477 62.100 0.093 0.000 1.148 25 T CB -0.313 68.627 68.868 0.120 0.000 0.863 25 T HN 0.413 nan 8.240 nan 0.000 0.436 26 A N 1.802 124.713 122.820 0.151 0.000 1.908 26 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 26 A C 2.527 180.210 177.584 0.164 0.000 1.181 26 A CA 2.185 54.353 52.037 0.219 0.000 0.627 26 A CB -0.915 18.151 19.000 0.111 0.000 0.818 26 A HN 0.612 nan 8.150 nan 0.000 0.445 27 S N -0.456 115.262 115.700 0.030 0.000 2.507 27 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 27 S C 1.681 176.193 174.600 -0.148 0.000 0.988 27 S CA 1.399 59.581 58.200 -0.031 0.000 0.944 27 S CB -0.313 62.865 63.200 -0.037 0.000 0.762 27 S HN 0.626 nan 8.310 nan 0.000 0.526 28 K N -0.157 120.038 120.400 -0.341 0.000 2.365 28 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 28 K C -0.504 175.609 176.600 -0.813 0.000 1.045 28 K CA 0.279 56.152 56.287 -0.689 0.000 0.962 28 K CB 0.077 31.932 32.500 -1.075 0.000 0.759 28 K HN 0.560 nan 8.250 nan 0.000 0.469 29 W N 0.714 122.014 121.300 0.000 0.000 2.551 29 W HA 0.331 4.991 4.660 -0.000 0.000 0.330 29 W C 0.839 177.360 176.519 0.003 0.000 1.063 29 W CA -1.269 56.078 57.345 0.003 0.000 1.222 29 W CB 0.751 30.214 29.460 0.005 0.000 1.349 29 W HN -0.150 nan 8.180 nan 0.000 0.536 30 N N 0.725 119.563 118.700 0.228 0.000 2.223 30 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 30 N C 0.518 176.102 175.510 0.124 0.000 1.016 30 N CA 0.740 53.868 53.050 0.129 0.000 0.863 30 N CB -0.392 38.159 38.487 0.106 0.000 0.983 30 N HN 0.242 nan 8.380 nan 0.000 0.429 31 S N 1.538 117.332 115.700 0.156 0.000 2.559 31 S HA -0.027 4.443 4.470 -0.000 0.000 0.282 31 S C 0.451 175.108 174.600 0.095 0.000 1.336 31 S CA 0.044 58.308 58.200 0.106 0.000 1.037 31 S CB 0.697 63.951 63.200 0.090 0.000 0.853 31 S HN 0.125 nan 8.310 nan 0.000 0.523 32 E N 1.478 121.716 120.200 0.064 0.000 2.313 32 E HA 0.404 4.754 4.350 -0.000 0.000 0.276 32 E C -0.346 176.286 176.600 0.053 0.000 1.031 32 E CA -0.010 56.422 56.400 0.054 0.000 0.857 32 E CB 0.912 30.635 29.700 0.038 0.000 1.040 32 E HN 0.422 nan 8.360 nan 0.000 0.408 33 I N 2.099 122.702 120.570 0.055 0.000 2.619 33 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 33 I C -0.631 175.512 176.117 0.043 0.000 1.100 33 I CA -0.884 60.448 61.300 0.053 0.000 1.043 33 I CB 1.944 39.987 38.000 0.073 0.000 1.239 33 I HN 0.225 nan 8.210 nan 0.000 0.420 34 Q N 4.485 124.309 119.800 0.040 0.000 2.413 34 Q HA 0.721 5.061 4.340 -0.000 0.000 0.276 34 Q C -1.407 174.617 176.000 0.040 0.000 1.099 34 Q CA -0.657 55.168 55.803 0.037 0.000 0.814 34 Q CB 3.053 31.811 28.738 0.034 0.000 1.379 34 Q HN 0.466 nan 8.270 nan 0.000 0.436 35 L N 0.700 121.945 121.223 0.037 0.000 2.341 35 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 35 L C -1.195 175.711 176.870 0.060 0.000 1.005 35 L CA -0.162 54.704 54.840 0.044 0.000 0.818 35 L CB 1.729 43.800 42.059 0.020 0.000 1.259 35 L HN 0.708 nan 8.230 nan 0.000 0.418 36 E N 3.927 124.176 120.200 0.082 0.000 2.224 36 E HA 0.281 4.631 4.350 -0.000 0.000 0.265 36 E C -2.225 174.469 176.600 0.157 0.000 0.878 36 E CA -0.675 55.779 56.400 0.091 0.000 0.759 36 E CB 1.702 31.438 29.700 0.061 0.000 1.164 36 E HN 0.598 nan 8.360 nan 0.000 0.414 37 Y N 4.825 125.131 120.300 0.010 0.000 2.373 37 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 37 Y C 0.059 175.965 175.900 0.011 0.000 0.979 37 Y CA -1.092 57.014 58.100 0.010 0.000 1.080 37 Y CB 1.019 39.478 38.460 -0.000 0.000 1.190 37 Y HN 0.901 nan 8.280 nan 0.000 0.446 38 N N 3.985 122.335 118.700 -0.583 0.000 2.721 38 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 38 N C 0.752 176.089 175.510 -0.288 0.000 1.072 38 N CA 1.073 53.769 53.050 -0.590 0.000 0.710 38 N CB -1.025 36.833 38.487 -1.048 0.000 0.993 38 N HN 1.559 nan 8.380 nan 0.000 0.547 39 G N -0.685 108.021 108.800 -0.157 0.000 2.175 39 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 39 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 39 G C -0.220 174.648 174.900 -0.053 0.000 0.982 39 G CA 0.656 45.706 45.100 -0.083 0.000 0.641 39 G HN 0.482 nan 8.290 nan 0.000 0.527 40 K N 0.858 121.230 120.400 -0.048 0.000 2.323 40 K HA 0.589 4.909 4.320 -0.000 0.000 0.259 40 K C -0.727 175.886 176.600 0.022 0.000 0.947 40 K CA -0.415 55.867 56.287 -0.008 0.000 0.819 40 K CB 1.806 34.307 32.500 0.001 0.000 1.109 40 K HN 0.079 nan 8.250 nan 0.000 0.429 41 T N 1.949 116.516 114.554 0.022 0.000 2.797 41 T HA 0.450 4.800 4.350 -0.000 0.000 0.279 41 T C -0.437 174.281 174.700 0.029 0.000 0.991 41 T CA -0.771 61.347 62.100 0.030 0.000 0.979 41 T CB 1.277 70.159 68.868 0.023 0.000 0.943 41 T HN 0.424 nan 8.240 nan 0.000 0.444 42 V N 1.054 120.988 119.914 0.033 0.000 3.074 42 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 42 V C -0.271 175.839 176.094 0.026 0.000 1.117 42 V CA -1.323 60.993 62.300 0.028 0.000 1.014 42 V CB 2.060 33.900 31.823 0.028 0.000 1.057 42 V HN 0.688 nan 8.190 nan 0.000 0.438 43 N N 1.559 120.273 118.700 0.023 0.000 2.431 43 N HA 0.103 4.843 4.740 -0.000 0.000 0.265 43 N C 0.387 175.910 175.510 0.022 0.000 1.184 43 N CA -0.234 52.831 53.050 0.024 0.000 0.943 43 N CB 1.047 39.547 38.487 0.021 0.000 1.080 43 N HN 0.861 nan 8.380 nan 0.000 0.477 44 L N 4.243 125.481 121.223 0.025 0.000 2.551 44 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 44 L C 1.331 178.214 176.870 0.022 0.000 1.153 44 L CA 1.404 56.256 54.840 0.020 0.000 0.851 44 L CB -0.205 41.868 42.059 0.023 0.000 0.959 44 L HN 0.549 nan 8.230 nan 0.000 0.451 45 K N -1.603 118.814 120.400 0.027 0.000 2.444 45 K HA 0.134 4.454 4.320 -0.000 0.000 0.193 45 K C 0.555 177.162 176.600 0.012 0.000 1.024 45 K CA 0.096 56.396 56.287 0.022 0.000 1.077 45 K CB 0.214 32.730 32.500 0.026 0.000 0.833 45 K HN 0.169 nan 8.250 nan 0.000 0.517 46 S N 1.303 117.009 115.700 0.011 0.000 2.532 46 S HA 0.173 4.643 4.470 -0.000 0.000 0.318 46 S C 0.716 175.319 174.600 0.005 0.000 1.083 46 S CA -0.585 57.620 58.200 0.008 0.000 1.131 46 S CB 0.457 63.663 63.200 0.011 0.000 0.973 46 S HN 0.161 nan 8.310 nan 0.000 0.468 47 I N 6.425 126.997 120.570 0.003 0.000 2.286 47 I HA -0.083 4.086 4.170 -0.000 0.000 0.248 47 I C 2.024 178.144 176.117 0.005 0.000 1.115 47 I CA 1.575 62.875 61.300 0.000 0.000 1.392 47 I CB -0.393 37.606 38.000 -0.001 0.000 1.065 47 I HN 0.870 nan 8.210 nan 0.000 0.418 48 M N -0.215 119.390 119.600 0.009 0.000 2.080 48 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 48 M C 2.141 178.451 176.300 0.016 0.000 1.068 48 M CA 2.339 57.647 55.300 0.013 0.000 1.109 48 M CB -0.802 31.805 32.600 0.012 0.000 1.342 48 M HN 0.314 nan 8.290 nan 0.000 0.405 49 G N -0.588 108.221 108.800 0.014 0.000 2.402 49 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 49 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 49 G C 1.326 176.236 174.900 0.016 0.000 1.162 49 G CA 0.930 46.041 45.100 0.018 0.000 0.777 49 G HN 0.408 nan 8.290 nan 0.000 0.539 50 V N 1.361 121.278 119.914 0.005 0.000 2.343 50 V HA -0.172 3.947 4.120 -0.000 0.000 0.247 50 V C 2.946 179.026 176.094 -0.023 0.000 1.051 50 V CA 1.709 64.001 62.300 -0.014 0.000 1.036 50 V CB -0.338 31.468 31.823 -0.028 0.000 0.654 50 V HN 0.275 nan 8.190 nan 0.000 0.451 51 M N 0.654 120.252 119.600 -0.003 0.000 2.229 51 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 51 M C 2.549 178.878 176.300 0.048 0.000 1.063 51 M CA 2.018 57.331 55.300 0.021 0.000 1.114 51 M CB -1.501 31.126 32.600 0.044 0.000 1.387 51 M HN 0.652 nan 8.290 nan 0.000 0.420 52 S N 0.558 116.283 115.700 0.041 0.000 2.419 52 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 52 S C 1.922 176.564 174.600 0.071 0.000 1.016 52 S CA 0.892 59.123 58.200 0.052 0.000 0.974 52 S CB -0.812 62.413 63.200 0.040 0.000 0.786 52 S HN 0.533 nan 8.310 nan 0.000 0.492 53 L N 1.173 122.436 121.223 0.066 0.000 2.275 53 L HA 0.145 4.485 4.340 -0.000 0.000 0.215 53 L C 1.827 178.779 176.870 0.138 0.000 1.119 53 L CA 0.432 55.344 54.840 0.122 0.000 0.790 53 L CB -1.271 40.860 42.059 0.120 0.000 0.919 53 L HN 0.613 nan 8.230 nan 0.000 0.443 54 G N 1.594 110.444 108.800 0.083 0.000 2.371 54 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.299 54 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.299 54 G C 0.077 175.000 174.900 0.039 0.000 1.014 54 G CA -0.084 45.119 45.100 0.172 0.000 1.097 54 G HN 0.326 nan 8.290 nan 0.000 0.512 55 I N 2.274 122.675 120.570 -0.283 0.000 2.505 55 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 55 I C -0.992 174.938 176.117 -0.312 0.000 1.104 55 I CA -1.542 59.420 61.300 -0.562 0.000 1.387 55 I CB 0.822 38.462 38.000 -0.602 0.000 1.404 55 I HN 0.127 nan 8.210 nan 0.000 0.528 56 P HA 0.161 nan 4.420 nan 0.000 0.283 56 P C -0.935 176.328 177.300 -0.061 0.000 1.278 56 P CA -0.980 62.098 63.100 -0.036 0.000 0.834 56 P CB 0.925 32.633 31.700 0.014 0.000 1.150 57 K N 0.085 120.484 120.400 -0.001 0.000 2.524 57 K HA 0.125 4.445 4.320 -0.000 0.000 0.279 57 K C 1.073 177.675 176.600 0.003 0.000 0.993 57 K CA 1.336 57.622 56.287 -0.002 0.000 1.030 57 K CB -0.882 31.626 32.500 0.013 0.000 0.891 57 K HN 0.817 nan 8.250 nan 0.000 0.488 58 G N 1.725 110.529 108.800 0.006 0.000 2.179 58 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 58 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 58 G C 0.184 175.108 174.900 0.041 0.000 0.977 58 G CA 0.257 45.372 45.100 0.024 0.000 0.641 58 G HN 0.955 nan 8.290 nan 0.000 0.533 59 A N -0.164 122.666 122.820 0.017 0.000 2.425 59 A HA 0.635 4.955 4.320 -0.000 0.000 0.242 59 A C 0.717 178.355 177.584 0.090 0.000 1.077 59 A CA 1.279 53.356 52.037 0.066 0.000 0.781 59 A CB 0.366 19.280 19.000 -0.143 0.000 1.020 59 A HN 0.786 nan 8.150 nan 0.000 0.494 60 T N 2.167 116.820 114.554 0.164 0.000 2.795 60 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 60 T C 0.167 174.992 174.700 0.209 0.000 0.980 60 T CA 0.017 62.208 62.100 0.150 0.000 1.012 60 T CB 0.304 69.242 68.868 0.116 0.000 0.936 60 T HN 0.623 nan 8.240 nan 0.000 0.457 61 I N -0.244 120.438 120.570 0.186 0.000 2.957 61 I HA 0.786 4.956 4.170 -0.000 0.000 0.310 61 I C -0.779 175.462 176.117 0.205 0.000 1.063 61 I CA -1.275 60.142 61.300 0.196 0.000 1.033 61 I CB 2.350 40.423 38.000 0.123 0.000 1.230 61 I HN 0.383 nan 8.210 nan 0.000 0.447 62 K N 4.370 124.874 120.400 0.172 0.000 2.471 62 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 62 K C -1.720 174.972 176.600 0.152 0.000 0.938 62 K CA -0.593 55.788 56.287 0.156 0.000 0.796 62 K CB 1.963 34.518 32.500 0.091 0.000 1.161 62 K HN 0.725 nan 8.250 nan 0.000 0.425 63 I N 3.426 124.118 120.570 0.203 0.000 2.412 63 I HA 0.312 4.481 4.170 -0.000 0.000 0.296 63 I C -0.081 176.099 176.117 0.105 0.000 0.987 63 I CA -0.677 60.713 61.300 0.150 0.000 1.180 63 I CB 2.058 40.171 38.000 0.189 0.000 1.340 63 I HN 0.698 nan 8.210 nan 0.000 0.455 64 T N 2.253 116.847 114.554 0.066 0.000 2.900 64 T HA 0.868 5.218 4.350 -0.000 0.000 0.295 64 T C -0.745 173.975 174.700 0.033 0.000 1.044 64 T CA -0.891 61.235 62.100 0.042 0.000 0.995 64 T CB 2.222 71.109 68.868 0.032 0.000 1.072 64 T HN 0.719 nan 8.240 nan 0.000 0.473 65 A N 1.737 124.568 122.820 0.018 0.000 2.455 65 A HA 0.786 5.106 4.320 -0.000 0.000 0.300 65 A C -1.357 176.232 177.584 0.008 0.000 1.040 65 A CA -0.958 51.087 52.037 0.013 0.000 0.697 65 A CB 1.482 20.476 19.000 -0.009 0.000 1.265 65 A HN 0.775 nan 8.150 nan 0.000 0.407 66 E N 0.527 120.738 120.200 0.018 0.000 2.241 66 E HA 0.701 5.051 4.350 -0.000 0.000 0.263 66 E C 0.035 176.649 176.600 0.023 0.000 0.882 66 E CA 0.215 56.624 56.400 0.015 0.000 0.769 66 E CB 1.992 31.701 29.700 0.016 0.000 1.185 66 E HN 1.543 nan 8.360 nan 0.000 0.415 67 G N 0.618 109.428 108.800 0.018 0.000 2.356 67 G HA2 0.376 4.336 3.960 -0.000 0.000 0.300 67 G HA3 0.376 4.336 3.960 -0.000 0.000 0.300 67 G C -0.196 174.716 174.900 0.019 0.000 1.331 67 G CA -0.234 44.882 45.100 0.027 0.000 0.905 67 G HN 0.458 nan 8.290 nan 0.000 0.587 68 A N -0.786 122.052 122.820 0.030 0.000 2.169 68 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 68 A C 1.365 178.962 177.584 0.023 0.000 1.153 68 A CA 2.102 54.153 52.037 0.023 0.000 0.756 68 A CB -0.176 18.842 19.000 0.030 0.000 0.813 68 A HN 1.017 nan 8.150 nan 0.000 0.471 69 D N -1.363 119.059 120.400 0.038 0.000 2.559 69 D HA 0.432 5.072 4.640 -0.000 0.000 0.234 69 D C 1.018 177.265 176.300 -0.088 0.000 1.226 69 D CA 0.442 54.453 54.000 0.019 0.000 0.830 69 D CB -0.218 40.677 40.800 0.158 0.000 1.028 69 D HN 0.138 nan 8.370 nan 0.000 0.492 70 A N 0.722 123.501 122.820 -0.069 0.000 1.972 70 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 70 A C 2.316 179.797 177.584 -0.172 0.000 1.169 70 A CA 1.668 53.644 52.037 -0.102 0.000 0.635 70 A CB -0.583 18.387 19.000 -0.049 0.000 0.810 70 A HN 0.394 nan 8.150 nan 0.000 0.446 71 A N -0.197 122.530 122.820 -0.154 0.000 1.898 71 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 71 A C 1.870 179.296 177.584 -0.265 0.000 1.181 71 A CA 1.785 53.726 52.037 -0.160 0.000 0.620 71 A CB -0.447 18.489 19.000 -0.106 0.000 0.819 71 A HN 0.502 nan 8.150 nan 0.000 0.442 72 E N 0.167 120.142 120.200 -0.374 0.000 2.077 72 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 72 E C 2.232 178.188 176.600 -1.073 0.000 0.989 72 E CA 1.341 57.354 56.400 -0.646 0.000 0.800 72 E CB -0.408 28.854 29.700 -0.731 0.000 0.746 72 E HN 0.588 nan 8.360 nan 0.000 0.452 73 A N 0.464 122.593 122.820 -1.152 0.000 1.877 73 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 73 A C 2.169 179.450 177.584 -0.504 0.000 1.186 73 A CA 1.842 53.157 52.037 -1.204 0.000 0.620 73 A CB -0.496 18.133 19.000 -0.617 0.000 0.822 73 A HN 0.248 nan 8.150 nan 0.000 0.443 74 M N 0.108 119.530 119.600 -0.296 0.000 2.175 74 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 74 M C 2.145 178.405 176.300 -0.068 0.000 1.063 74 M CA 1.577 56.815 55.300 -0.104 0.000 1.119 74 M CB -0.645 31.924 32.600 -0.051 0.000 1.377 74 M HN 0.386 nan 8.290 nan 0.000 0.415 75 A N -0.379 122.360 122.820 -0.136 0.000 1.902 75 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 75 A C 2.356 179.916 177.584 -0.041 0.000 1.181 75 A CA 2.051 54.044 52.037 -0.074 0.000 0.623 75 A CB -1.413 17.531 19.000 -0.093 0.000 0.818 75 A HN 0.606 nan 8.150 nan 0.000 0.443 76 A N -0.389 122.377 122.820 -0.090 0.000 1.902 76 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 76 A C 2.177 179.796 177.584 0.059 0.000 1.181 76 A CA 1.474 53.541 52.037 0.051 0.000 0.623 76 A CB -0.577 18.561 19.000 0.231 0.000 0.818 76 A HN 0.466 nan 8.150 nan 0.000 0.443 77 L N -0.871 120.360 121.223 0.014 0.000 2.056 77 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 77 L C 2.797 179.631 176.870 -0.061 0.000 1.078 77 L CA 1.687 56.517 54.840 -0.017 0.000 0.749 77 L CB -0.863 41.176 42.059 -0.033 0.000 0.901 77 L HN 0.330 nan 8.230 nan 0.000 0.433 78 T N -0.766 113.808 114.554 0.033 0.000 2.684 78 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 78 T C 1.444 176.174 174.700 0.050 0.000 1.036 78 T CA 1.688 63.860 62.100 0.120 0.000 1.148 78 T CB -0.251 68.743 68.868 0.210 0.000 0.863 78 T HN 0.317 nan 8.240 nan 0.000 0.436 79 D N 0.637 121.060 120.400 0.039 0.000 2.117 79 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 79 D C 2.384 178.693 176.300 0.014 0.000 0.982 79 D CA 1.166 55.186 54.000 0.033 0.000 0.828 79 D CB -0.650 40.176 40.800 0.042 0.000 0.967 79 D HN 0.310 nan 8.370 nan 0.000 0.464 80 T N 1.060 115.617 114.554 0.005 0.000 2.746 80 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 80 T C 2.209 176.881 174.700 -0.047 0.000 1.039 80 T CA 0.516 62.608 62.100 -0.012 0.000 1.142 80 T CB -0.275 68.591 68.868 -0.004 0.000 0.866 80 T HN 0.103 nan 8.240 nan 0.000 0.444 81 L N 0.610 121.775 121.223 -0.097 0.000 2.079 81 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 81 L C 2.929 179.762 176.870 -0.062 0.000 1.081 81 L CA 1.218 55.974 54.840 -0.140 0.000 0.752 81 L CB -0.561 41.314 42.059 -0.306 0.000 0.896 81 L HN 0.248 nan 8.230 nan 0.000 0.433 82 A N -0.266 122.542 122.820 -0.019 0.000 1.872 82 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 82 A C 2.326 179.911 177.584 0.001 0.000 1.187 82 A CA 1.296 53.337 52.037 0.007 0.000 0.614 82 A CB -0.290 18.727 19.000 0.028 0.000 0.826 82 A HN 0.242 nan 8.150 nan 0.000 0.442 83 K N -0.388 120.012 120.400 0.000 0.000 2.147 83 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 83 K C 1.149 177.746 176.600 -0.004 0.000 1.049 83 K CA 1.172 57.460 56.287 0.002 0.000 0.936 83 K CB -0.008 32.495 32.500 0.006 0.000 0.722 83 K HN 0.347 nan 8.250 nan 0.000 0.446 84 E N -0.418 119.773 120.200 -0.014 0.000 2.479 84 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 84 E C 0.724 177.314 176.600 -0.017 0.000 1.049 84 E CA 0.265 56.654 56.400 -0.018 0.000 0.870 84 E CB 0.555 30.238 29.700 -0.028 0.000 0.944 84 E HN 0.448 nan 8.360 nan 0.000 0.492 85 G N 1.682 110.474 108.800 -0.013 0.000 2.249 85 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 85 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 85 G C 0.830 175.720 174.900 -0.017 0.000 1.036 85 G CA 0.743 45.838 45.100 -0.009 0.000 0.824 85 G HN 0.344 nan 8.290 nan 0.000 0.504 86 L N -1.293 119.909 121.223 -0.034 0.000 2.286 86 L HA 0.611 4.951 4.340 -0.000 0.000 0.203 86 L C 1.422 178.263 176.870 -0.048 0.000 1.068 86 L CA 1.240 56.047 54.840 -0.054 0.000 0.811 86 L CB -0.067 41.937 42.059 -0.091 0.000 0.989 86 L HN 0.728 nan 8.230 nan 0.000 0.467 87 A N -0.029 122.768 122.820 -0.039 0.000 2.597 87 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 87 A C -1.507 176.143 177.584 0.109 0.000 1.057 87 A CA -0.570 51.476 52.037 0.014 0.000 0.674 87 A CB 1.403 20.376 19.000 -0.046 0.000 1.278 87 A HN 0.185 nan 8.150 nan 0.000 0.416 88 E N 0.000 120.329 120.200 0.215 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.545 56.400 0.241 0.000 0.976 88 E CB 0.000 29.766 29.700 0.110 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440