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 2vkj_1_B DATA FIRST_RESID 24 DATA SEQUENCE GSHMNLAVKL TRMEKTLKAY ELYIFSDYEN FENYVKKEGL KIEGMELLKE DATA SEQUENCE KKARSLIAEG KDLFETANYG EALVFFEKAL NLSDNEEIKK IASFYLEECR DATA SEQUENCE KKLAGD 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 24 G C 0.000 174.877 174.900 -0.039 0.000 0.946 24 G CA 0.000 45.110 45.100 0.017 0.000 0.502 25 S N 1.119 116.731 115.700 -0.146 0.000 2.741 25 S HA 0.376 4.841 4.470 -0.008 0.000 0.247 25 S C 0.001 174.539 174.600 -0.104 0.000 1.050 25 S CA -0.455 57.685 58.200 -0.100 0.000 1.025 25 S CB -0.324 62.818 63.200 -0.096 0.000 0.897 25 S HN 0.445 nan 8.310 nan 0.000 0.508 26 H N 1.913 120.985 119.070 0.003 0.000 3.034 26 H HA 0.160 4.711 4.556 -0.008 0.000 0.324 26 H C 1.033 176.364 175.328 0.004 0.000 1.015 26 H CA 0.466 56.516 56.048 0.004 0.000 1.429 26 H CB 0.628 30.392 29.762 0.003 0.000 1.429 26 H HN 0.328 nan 8.280 nan 0.000 0.585 27 M N 1.560 121.233 119.600 0.122 0.000 2.516 27 M HA -0.031 4.444 4.480 -0.008 0.000 0.259 27 M C 0.249 176.587 176.300 0.064 0.000 1.146 27 M CA 0.300 55.642 55.300 0.070 0.000 1.122 27 M CB -0.537 32.090 32.600 0.044 0.000 1.341 27 M HN 0.618 nan 8.290 nan 0.000 0.478 28 N N 1.041 119.787 118.700 0.076 0.000 2.725 28 N HA -0.182 4.553 4.740 -0.008 0.000 0.251 28 N C 0.271 175.798 175.510 0.029 0.000 1.031 28 N CA 0.054 53.128 53.050 0.041 0.000 0.720 28 N CB -1.738 36.764 38.487 0.025 0.000 0.930 28 N HN 0.336 nan 8.380 nan 0.000 0.543 29 L N -1.076 120.166 121.223 0.033 0.000 2.592 29 L HA 0.200 4.535 4.340 -0.008 0.000 0.227 29 L C 2.383 179.265 176.870 0.021 0.000 1.127 29 L CA 0.499 55.355 54.840 0.026 0.000 0.884 29 L CB -0.126 41.949 42.059 0.028 0.000 1.065 29 L HN 0.533 nan 8.230 nan 0.000 0.457 30 A N 0.406 123.238 122.820 0.019 0.000 1.892 30 A HA -0.183 4.132 4.320 -0.008 0.000 0.218 30 A C 2.317 179.908 177.584 0.012 0.000 1.188 30 A CA 2.018 54.064 52.037 0.015 0.000 0.631 30 A CB -0.747 18.259 19.000 0.012 0.000 0.822 30 A HN 0.165 nan 8.150 nan 0.000 0.447 31 V N 0.222 120.140 119.914 0.007 0.000 2.287 31 V HA -0.294 3.821 4.120 -0.008 0.000 0.248 31 V C 2.566 178.664 176.094 0.007 0.000 1.053 31 V CA 2.449 64.751 62.300 0.004 0.000 1.027 31 V CB -0.662 31.161 31.823 -0.000 0.000 0.646 31 V HN 0.669 nan 8.190 nan 0.000 0.447 32 K N -0.264 120.142 120.400 0.011 0.000 2.032 32 K HA -0.183 4.132 4.320 -0.008 0.000 0.209 32 K C 2.127 178.738 176.600 0.019 0.000 1.048 32 K CA 1.712 58.007 56.287 0.014 0.000 0.927 32 K CB -0.217 32.293 32.500 0.017 0.000 0.712 32 K HN 0.393 nan 8.250 nan 0.000 0.441 33 L N 0.385 121.620 121.223 0.021 0.000 2.109 33 L HA -0.141 4.195 4.340 -0.008 0.000 0.207 33 L C 2.739 179.624 176.870 0.026 0.000 1.086 33 L CA 1.632 56.487 54.840 0.026 0.000 0.760 33 L CB -0.702 41.373 42.059 0.026 0.000 0.910 33 L HN 0.437 nan 8.230 nan 0.000 0.437 34 T N -1.849 112.718 114.554 0.021 0.000 2.867 34 T HA -0.244 4.101 4.350 -0.008 0.000 0.268 34 T C 2.025 176.738 174.700 0.021 0.000 1.057 34 T CA 1.065 63.178 62.100 0.022 0.000 1.136 34 T CB -0.239 68.639 68.868 0.016 0.000 0.874 34 T HN 0.269 nan 8.240 nan 0.000 0.466 35 R N 0.398 120.905 120.500 0.012 0.000 2.073 35 R HA -0.003 4.332 4.340 -0.008 0.000 0.234 35 R C 2.598 178.908 176.300 0.018 0.000 1.134 35 R CA 1.715 57.818 56.100 0.005 0.000 0.952 35 R CB -0.423 29.875 30.300 -0.002 0.000 0.850 35 R HN 0.451 nan 8.270 nan 0.000 0.433 36 M N 0.230 119.847 119.600 0.028 0.000 2.159 36 M HA -0.141 4.334 4.480 -0.008 0.000 0.263 36 M C 1.969 178.301 176.300 0.053 0.000 1.063 36 M CA 1.725 57.050 55.300 0.041 0.000 1.110 36 M CB -0.148 32.480 32.600 0.047 0.000 1.374 36 M HN 0.244 nan 8.290 nan 0.000 0.411 37 E N 0.440 120.672 120.200 0.052 0.000 2.077 37 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 37 E C 1.933 178.584 176.600 0.085 0.000 0.989 37 E CA 1.188 57.625 56.400 0.063 0.000 0.800 37 E CB 0.042 29.774 29.700 0.055 0.000 0.746 37 E HN 0.444 nan 8.360 nan 0.000 0.452 38 K N -0.208 120.251 120.400 0.098 0.000 2.148 38 K HA -0.106 4.209 4.320 -0.008 0.000 0.204 38 K C 2.388 179.084 176.600 0.160 0.000 1.050 38 K CA 1.522 57.920 56.287 0.186 0.000 0.942 38 K CB -0.176 32.394 32.500 0.116 0.000 0.724 38 K HN 0.113 nan 8.250 nan 0.000 0.446 39 T N 0.690 115.267 114.554 0.038 0.000 2.904 39 T HA -0.035 4.310 4.350 -0.008 0.000 0.267 39 T C 1.878 176.504 174.700 -0.123 0.000 1.059 39 T CA 0.640 62.682 62.100 -0.096 0.000 1.137 39 T CB -0.113 68.661 68.868 -0.156 0.000 0.879 39 T HN 0.070 nan 8.240 nan 0.000 0.467 40 L N 0.547 121.804 121.223 0.056 0.000 2.017 40 L HA -0.026 4.310 4.340 -0.008 0.000 0.208 40 L C 2.914 179.862 176.870 0.131 0.000 1.073 40 L CA 1.914 56.852 54.840 0.163 0.000 0.745 40 L CB -0.544 41.603 42.059 0.147 0.000 0.894 40 L HN 0.304 nan 8.230 nan 0.000 0.432 41 K N 0.415 120.853 120.400 0.064 0.000 2.063 41 K HA -0.202 4.113 4.320 -0.008 0.000 0.208 41 K C 2.145 178.706 176.600 -0.065 0.000 1.048 41 K CA 1.390 57.653 56.287 -0.040 0.000 0.928 41 K CB -0.123 32.284 32.500 -0.154 0.000 0.713 41 K HN 0.260 nan 8.250 nan 0.000 0.442 42 A N 0.401 123.251 122.820 0.049 0.000 1.883 42 A HA -0.178 4.137 4.320 -0.008 0.000 0.217 42 A C 2.014 179.799 177.584 0.334 0.000 1.186 42 A CA 1.509 53.676 52.037 0.217 0.000 0.624 42 A CB -1.046 18.078 19.000 0.206 0.000 0.822 42 A HN 0.520 nan 8.150 nan 0.000 0.444 43 Y N -0.177 120.266 120.300 0.238 0.000 2.224 43 Y HA -0.209 4.337 4.550 -0.006 0.000 0.289 43 Y C 2.596 178.580 175.900 0.139 0.000 1.146 43 Y CA 1.294 59.484 58.100 0.150 0.000 1.182 43 Y CB -0.152 38.367 38.460 0.098 0.000 0.983 43 Y HN 0.421 nan 8.280 nan 0.000 0.524 44 E N 0.313 120.702 120.200 0.315 0.000 2.110 44 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 44 E C 2.077 178.852 176.600 0.291 0.000 0.988 44 E CA 1.078 57.674 56.400 0.327 0.000 0.804 44 E CB -0.206 29.653 29.700 0.264 0.000 0.745 44 E HN 0.468 nan 8.360 nan 0.000 0.458 45 L N -0.117 121.226 121.223 0.200 0.000 2.046 45 L HA -0.202 4.133 4.340 -0.008 0.000 0.208 45 L C 2.432 179.392 176.870 0.150 0.000 1.077 45 L CA 1.203 56.149 54.840 0.176 0.000 0.747 45 L CB -0.417 41.742 42.059 0.167 0.000 0.896 45 L HN 0.223 nan 8.230 nan 0.000 0.432 46 Y N 0.578 120.858 120.300 -0.033 0.000 2.224 46 Y HA -0.248 4.296 4.550 -0.011 0.000 0.289 46 Y C 2.365 178.140 175.900 -0.208 0.000 1.146 46 Y CA 1.613 59.504 58.100 -0.347 0.000 1.182 46 Y CB 0.055 38.064 38.460 -0.751 0.000 0.983 46 Y HN 0.034 nan 8.280 nan 0.000 0.524 47 I N -1.589 118.881 120.570 -0.167 0.000 2.333 47 I HA -0.220 3.945 4.170 -0.008 0.000 0.246 47 I C 1.171 176.964 176.117 -0.540 0.000 1.106 47 I CA 1.163 62.203 61.300 -0.433 0.000 1.411 47 I CB -0.206 37.445 38.000 -0.582 0.000 1.082 47 I HN 0.089 nan 8.210 nan 0.000 0.420 48 F N -0.770 119.145 119.950 -0.058 0.000 2.704 48 F HA 0.225 4.747 4.527 -0.010 0.000 0.304 48 F C 1.212 176.984 175.800 -0.047 0.000 1.094 48 F CA -0.177 57.795 58.000 -0.046 0.000 1.275 48 F CB 0.439 39.426 39.000 -0.022 0.000 1.073 48 F HN -0.116 nan 8.300 nan 0.000 0.586 49 S N -1.220 114.526 115.700 0.076 0.000 2.810 49 S HA 0.358 4.823 4.470 -0.008 0.000 0.315 49 S C -1.036 173.567 174.600 0.004 0.000 1.138 49 S CA -0.868 57.365 58.200 0.055 0.000 0.889 49 S CB 0.798 64.046 63.200 0.079 0.000 1.236 49 S HN -0.130 nan 8.310 nan 0.000 0.548 50 D N 1.052 121.479 120.400 0.044 0.000 2.339 50 D HA 0.178 4.813 4.640 -0.008 0.000 0.245 50 D C 0.461 176.841 176.300 0.134 0.000 1.115 50 D CA 0.003 54.045 54.000 0.070 0.000 0.917 50 D CB 0.273 41.126 40.800 0.089 0.000 1.192 50 D HN 0.599 nan 8.370 nan 0.000 0.428 51 Y N 1.457 121.805 120.300 0.080 0.000 2.151 51 Y HA -0.297 4.247 4.550 -0.011 0.000 0.284 51 Y C 1.752 177.820 175.900 0.279 0.000 1.166 51 Y CA 2.014 60.245 58.100 0.217 0.000 1.163 51 Y CB 0.210 38.788 38.460 0.196 0.000 0.974 51 Y HN 0.413 nan 8.280 nan 0.000 0.511 52 E N 0.175 120.548 120.200 0.289 0.000 2.085 52 E HA -0.221 4.124 4.350 -0.008 0.000 0.194 52 E C 1.722 178.371 176.600 0.083 0.000 0.994 52 E CA 1.808 58.317 56.400 0.182 0.000 0.801 52 E CB -0.431 29.369 29.700 0.167 0.000 0.743 52 E HN 0.604 nan 8.360 nan 0.000 0.453 53 N N -0.281 118.479 118.700 0.099 0.000 2.120 53 N HA -0.131 4.604 4.740 -0.008 0.000 0.188 53 N C 1.462 177.038 175.510 0.110 0.000 1.024 53 N CA 1.061 54.165 53.050 0.090 0.000 0.852 53 N CB -0.229 38.311 38.487 0.088 0.000 1.003 53 N HN 0.133 nan 8.380 nan 0.000 0.424 54 F N 2.185 122.106 119.950 -0.049 0.000 2.075 54 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 54 F C 2.314 178.065 175.800 -0.082 0.000 1.113 54 F CA 1.520 59.492 58.000 -0.046 0.000 1.218 54 F CB -0.503 38.470 39.000 -0.045 0.000 0.984 54 F HN 0.139 nan 8.300 nan 0.000 0.472 55 E N -0.272 119.623 120.200 -0.508 0.000 2.150 55 E HA -0.214 4.131 4.350 -0.008 0.000 0.193 55 E C 1.713 178.149 176.600 -0.273 0.000 0.985 55 E CA 1.371 57.439 56.400 -0.554 0.000 0.814 55 E CB -0.632 28.871 29.700 -0.327 0.000 0.752 55 E HN 0.361 nan 8.360 nan 0.000 0.466 56 N N 0.181 118.807 118.700 -0.124 0.000 2.120 56 N HA -0.180 4.555 4.740 -0.008 0.000 0.188 56 N C 1.486 176.965 175.510 -0.052 0.000 1.024 56 N CA 1.370 54.389 53.050 -0.051 0.000 0.852 56 N CB -0.545 37.948 38.487 0.011 0.000 1.003 56 N HN 0.342 nan 8.380 nan 0.000 0.424 57 Y N 1.526 121.730 120.300 -0.161 0.000 2.133 57 Y HA -0.102 4.444 4.550 -0.007 0.000 0.287 57 Y C 2.246 178.028 175.900 -0.197 0.000 1.134 57 Y CA 1.050 59.066 58.100 -0.141 0.000 1.133 57 Y CB -0.482 37.919 38.460 -0.099 0.000 0.987 57 Y HN -0.205 nan 8.280 nan 0.000 0.502 58 V N 1.321 121.066 119.914 -0.281 0.000 2.324 58 V HA -0.363 3.752 4.120 -0.008 0.000 0.250 58 V C 2.365 178.275 176.094 -0.306 0.000 1.060 58 V CA 2.486 64.563 62.300 -0.372 0.000 1.042 58 V CB -0.878 30.619 31.823 -0.543 0.000 0.650 58 V HN 0.436 nan 8.190 nan 0.000 0.450 59 K N 2.183 122.432 120.400 -0.252 0.000 2.057 59 K HA -0.219 4.096 4.320 -0.008 0.000 0.206 59 K C 2.047 178.543 176.600 -0.174 0.000 1.050 59 K CA 2.294 58.476 56.287 -0.175 0.000 0.935 59 K CB -0.511 31.915 32.500 -0.123 0.000 0.715 59 K HN 0.552 nan 8.250 nan 0.000 0.439 60 K N -0.215 120.063 120.400 -0.202 0.000 2.228 60 K HA -0.004 4.311 4.320 -0.008 0.000 0.202 60 K C 1.127 177.581 176.600 -0.242 0.000 1.051 60 K CA 1.138 57.313 56.287 -0.187 0.000 0.960 60 K CB 0.113 32.524 32.500 -0.148 0.000 0.743 60 K HN 0.052 nan 8.250 nan 0.000 0.458 61 E N 0.434 120.407 120.200 -0.377 0.000 2.479 61 E HA 0.063 4.408 4.350 -0.008 0.000 0.193 61 E C 0.732 177.187 176.600 -0.241 0.000 1.049 61 E CA 0.671 56.853 56.400 -0.364 0.000 0.870 61 E CB 0.595 29.932 29.700 -0.604 0.000 0.944 61 E HN 0.599 nan 8.360 nan 0.000 0.492 62 G N 1.999 110.674 108.800 -0.208 0.000 2.225 62 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.267 62 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.267 62 G C 0.259 175.080 174.900 -0.132 0.000 1.024 62 G CA 0.339 45.353 45.100 -0.144 0.000 0.784 62 G HN 0.217 nan 8.290 nan 0.000 0.507 63 L N -0.317 120.806 121.223 -0.167 0.000 2.439 63 L HA 0.393 4.729 4.340 -0.008 0.000 0.269 63 L C 0.932 177.742 176.870 -0.101 0.000 1.179 63 L CA -0.366 54.394 54.840 -0.133 0.000 0.828 63 L CB 0.817 42.785 42.059 -0.152 0.000 1.106 63 L HN -0.047 nan 8.230 nan 0.000 0.467 64 K N 4.412 124.772 120.400 -0.067 0.000 2.292 64 K HA 0.348 4.663 4.320 -0.008 0.000 0.270 64 K C -0.954 175.632 176.600 -0.023 0.000 1.062 64 K CA -0.547 55.717 56.287 -0.038 0.000 0.916 64 K CB 0.671 33.159 32.500 -0.020 0.000 1.166 64 K HN 0.386 nan 8.250 nan 0.000 0.458 65 I N 3.763 124.328 120.570 -0.008 0.000 2.315 65 I HA 0.192 4.357 4.170 -0.008 0.000 0.291 65 I C 0.841 177.008 176.117 0.084 0.000 1.006 65 I CA -0.530 60.788 61.300 0.030 0.000 1.265 65 I CB 1.179 39.224 38.000 0.074 0.000 1.387 65 I HN 0.391 nan 8.210 nan 0.000 0.475 66 E N 4.087 124.356 120.200 0.115 0.000 2.376 66 E HA 0.209 4.554 4.350 -0.008 0.000 0.266 66 E C 1.046 177.709 176.600 0.104 0.000 1.009 66 E CA 0.652 57.112 56.400 0.100 0.000 0.902 66 E CB 0.928 30.688 29.700 0.099 0.000 0.972 66 E HN 0.923 nan 8.360 nan 0.000 0.439 67 G N 3.656 112.496 108.800 0.068 0.000 2.157 67 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.248 67 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.248 67 G C 0.859 175.793 174.900 0.057 0.000 0.979 67 G CA 0.624 45.753 45.100 0.048 0.000 0.650 67 G HN 0.564 nan 8.290 nan 0.000 0.529 68 M N 0.655 120.307 119.600 0.088 0.000 2.143 68 M HA -0.032 4.443 4.480 -0.008 0.000 0.258 68 M C 2.221 178.593 176.300 0.119 0.000 1.071 68 M CA 2.660 58.035 55.300 0.125 0.000 1.088 68 M CB -0.258 32.410 32.600 0.113 0.000 1.360 68 M HN 0.263 nan 8.290 nan 0.000 0.404 69 E N -0.026 120.224 120.200 0.083 0.000 2.110 69 E HA -0.163 4.182 4.350 -0.008 0.000 0.193 69 E C 2.175 178.818 176.600 0.072 0.000 0.988 69 E CA 1.462 57.907 56.400 0.076 0.000 0.804 69 E CB -0.639 29.093 29.700 0.053 0.000 0.745 69 E HN 0.575 nan 8.360 nan 0.000 0.458 70 L N 0.287 121.544 121.223 0.056 0.000 2.093 70 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 70 L C 2.532 179.438 176.870 0.060 0.000 1.085 70 L CA 0.709 55.575 54.840 0.044 0.000 0.755 70 L CB -0.389 41.683 42.059 0.022 0.000 0.904 70 L HN 0.100 nan 8.230 nan 0.000 0.435 71 L N -0.492 120.773 121.223 0.070 0.000 2.056 71 L HA -0.203 4.132 4.340 -0.008 0.000 0.207 71 L C 2.568 179.569 176.870 0.219 0.000 1.078 71 L CA 1.359 56.276 54.840 0.128 0.000 0.749 71 L CB -0.527 41.553 42.059 0.035 0.000 0.901 71 L HN 0.213 nan 8.230 nan 0.000 0.433 72 K N -0.040 120.488 120.400 0.213 0.000 2.097 72 K HA -0.211 4.104 4.320 -0.008 0.000 0.205 72 K C 2.065 178.693 176.600 0.046 0.000 1.050 72 K CA 1.226 57.602 56.287 0.149 0.000 0.938 72 K CB -0.078 32.520 32.500 0.164 0.000 0.718 72 K HN 0.293 nan 8.250 nan 0.000 0.442 73 E N 1.562 121.798 120.200 0.060 0.000 2.077 73 E HA -0.222 4.123 4.350 -0.008 0.000 0.193 73 E C 1.642 178.260 176.600 0.029 0.000 0.989 73 E CA 1.385 57.811 56.400 0.043 0.000 0.800 73 E CB 0.183 29.910 29.700 0.045 0.000 0.746 73 E HN 0.182 nan 8.360 nan 0.000 0.452 74 K N 0.297 120.718 120.400 0.036 0.000 2.057 74 K HA -0.181 4.134 4.320 -0.008 0.000 0.207 74 K C 2.247 178.837 176.600 -0.016 0.000 1.049 74 K CA 1.435 57.742 56.287 0.033 0.000 0.931 74 K CB -0.086 32.461 32.500 0.078 0.000 0.714 74 K HN -0.104 nan 8.250 nan 0.000 0.440 75 K N 1.281 121.617 120.400 -0.107 0.000 2.062 75 K HA -0.024 4.291 4.320 -0.008 0.000 0.205 75 K C 1.823 178.346 176.600 -0.129 0.000 1.051 75 K CA 1.417 57.551 56.287 -0.255 0.000 0.941 75 K CB -0.345 31.650 32.500 -0.841 0.000 0.719 75 K HN 0.098 nan 8.250 nan 0.000 0.440 76 A N 0.811 123.589 122.820 -0.071 0.000 1.940 76 A HA -0.169 4.147 4.320 -0.008 0.000 0.219 76 A C 2.255 179.874 177.584 0.057 0.000 1.176 76 A CA 1.777 53.823 52.037 0.014 0.000 0.631 76 A CB -0.558 18.466 19.000 0.041 0.000 0.814 76 A HN 0.387 nan 8.150 nan 0.000 0.446 77 R N -0.646 119.880 120.500 0.044 0.000 2.092 77 R HA -0.095 4.240 4.340 -0.008 0.000 0.231 77 R C 2.514 178.845 176.300 0.051 0.000 1.119 77 R CA 1.480 57.618 56.100 0.063 0.000 0.970 77 R CB -0.261 30.069 30.300 0.050 0.000 0.864 77 R HN 0.532 nan 8.270 nan 0.000 0.440 78 S N 0.281 115.994 115.700 0.022 0.000 2.382 78 S HA -0.077 4.388 4.470 -0.008 0.000 0.228 78 S C 1.904 176.515 174.600 0.019 0.000 1.027 78 S CA 0.955 59.160 58.200 0.008 0.000 0.991 78 S CB -0.106 63.089 63.200 -0.007 0.000 0.823 78 S HN 0.332 nan 8.310 nan 0.000 0.469 79 L N 0.778 122.039 121.223 0.063 0.000 2.093 79 L HA -0.017 4.318 4.340 -0.008 0.000 0.208 79 L C 2.382 179.315 176.870 0.106 0.000 1.085 79 L CA 1.096 56.023 54.840 0.146 0.000 0.755 79 L CB -0.463 41.707 42.059 0.185 0.000 0.904 79 L HN 0.350 nan 8.230 nan 0.000 0.435 80 I N -0.143 120.518 120.570 0.152 0.000 2.226 80 I HA -0.315 3.850 4.170 -0.008 0.000 0.245 80 I C 2.791 178.963 176.117 0.092 0.000 1.100 80 I CA 1.225 62.681 61.300 0.259 0.000 1.374 80 I CB -0.438 37.737 38.000 0.291 0.000 1.057 80 I HN 0.221 nan 8.210 nan 0.000 0.413 81 A N 0.318 123.146 122.820 0.013 0.000 1.908 81 A HA -0.236 4.079 4.320 -0.008 0.000 0.218 81 A C 2.221 179.705 177.584 -0.167 0.000 1.181 81 A CA 1.707 53.710 52.037 -0.056 0.000 0.627 81 A CB -0.571 18.408 19.000 -0.035 0.000 0.818 81 A HN 0.446 nan 8.150 nan 0.000 0.445 82 E N -0.829 119.208 120.200 -0.272 0.000 2.051 82 E HA -0.142 4.203 4.350 -0.008 0.000 0.192 82 E C 2.208 178.381 176.600 -0.711 0.000 0.991 82 E CA 0.882 56.946 56.400 -0.560 0.000 0.799 82 E CB -0.418 28.755 29.700 -0.877 0.000 0.748 82 E HN 0.615 nan 8.360 nan 0.000 0.449 83 G N 1.802 110.179 108.800 -0.704 0.000 2.442 83 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.219 83 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.219 83 G C 1.534 176.229 174.900 -0.341 0.000 1.141 83 G CA 1.066 45.656 45.100 -0.850 0.000 0.763 83 G HN 0.160 nan 8.290 nan 0.000 0.554 84 K N 0.216 120.545 120.400 -0.118 0.000 2.097 84 K HA -0.100 4.215 4.320 -0.008 0.000 0.205 84 K C 1.887 178.500 176.600 0.021 0.000 1.050 84 K CA 1.490 57.758 56.287 -0.032 0.000 0.938 84 K CB -0.097 32.275 32.500 -0.213 0.000 0.718 84 K HN 0.101 nan 8.250 nan 0.000 0.442 85 D N 0.851 121.201 120.400 -0.084 0.000 2.144 85 D HA -0.128 4.507 4.640 -0.008 0.000 0.200 85 D C 1.936 178.188 176.300 -0.080 0.000 0.978 85 D CA 0.910 54.865 54.000 -0.076 0.000 0.833 85 D CB -0.016 40.707 40.800 -0.128 0.000 0.961 85 D HN 0.238 nan 8.370 nan 0.000 0.470 86 L N -0.361 120.783 121.223 -0.133 0.000 2.093 86 L HA -0.102 4.233 4.340 -0.008 0.000 0.208 86 L C 2.270 179.096 176.870 -0.072 0.000 1.085 86 L CA 0.498 55.262 54.840 -0.126 0.000 0.755 86 L CB -0.292 41.670 42.059 -0.162 0.000 0.904 86 L HN -0.039 nan 8.230 nan 0.000 0.435 87 F N 1.160 121.072 119.950 -0.064 0.000 2.134 87 F HA -0.234 4.288 4.527 -0.009 0.000 0.299 87 F C 2.352 178.147 175.800 -0.008 0.000 1.097 87 F CA 1.680 59.717 58.000 0.062 0.000 1.264 87 F CB -0.063 39.084 39.000 0.245 0.000 1.001 87 F HN 0.057 nan 8.300 nan 0.000 0.479 88 E N -0.900 119.377 120.200 0.128 0.000 2.418 88 E HA -0.127 4.218 4.350 -0.008 0.000 0.197 88 E C 1.500 178.046 176.600 -0.090 0.000 1.026 88 E CA 1.256 57.688 56.400 0.054 0.000 0.862 88 E CB -0.232 29.535 29.700 0.110 0.000 0.799 88 E HN 0.485 nan 8.360 nan 0.000 0.518 89 T N -2.953 111.501 114.554 -0.167 0.000 3.145 89 T HA 0.512 4.857 4.350 -0.008 0.000 0.255 89 T C 1.017 175.515 174.700 -0.337 0.000 1.039 89 T CA 0.196 62.179 62.100 -0.194 0.000 0.928 89 T CB 0.612 69.391 68.868 -0.147 0.000 1.029 89 T HN 0.120 nan 8.240 nan 0.000 0.554 90 A N 1.009 123.466 122.820 -0.605 0.000 2.847 90 A HA -0.220 4.095 4.320 -0.008 0.000 0.263 90 A C 0.354 177.293 177.584 -1.075 0.000 1.391 90 A CA 0.917 52.251 52.037 -1.172 0.000 0.866 90 A CB -2.825 15.837 19.000 -0.563 0.000 1.057 90 A HN 0.697 nan 8.150 nan 0.000 0.673 91 N N 0.049 118.357 118.700 -0.653 0.000 3.124 91 N HA 0.463 5.198 4.740 -0.008 0.000 0.284 91 N C 0.601 175.958 175.510 -0.255 0.000 1.209 91 N CA -0.168 52.671 53.050 -0.352 0.000 1.149 91 N CB -0.094 38.287 38.487 -0.177 0.000 1.434 91 N HN 0.512 nan 8.380 nan 0.000 0.529 92 Y N -0.115 120.179 120.300 -0.010 0.000 2.242 92 Y HA 0.007 4.551 4.550 -0.009 0.000 0.291 92 Y C 2.363 178.328 175.900 0.108 0.000 1.137 92 Y CA 0.787 58.929 58.100 0.071 0.000 1.181 92 Y CB -0.571 37.912 38.460 0.037 0.000 0.989 92 Y HN 0.398 nan 8.280 nan 0.000 0.527 93 G N -0.072 108.841 108.800 0.189 0.000 2.421 93 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.216 93 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.216 93 G C 1.497 176.460 174.900 0.104 0.000 1.171 93 G CA 1.005 46.185 45.100 0.132 0.000 0.775 93 G HN 0.418 nan 8.290 nan 0.000 0.543 94 E N 0.482 120.730 120.200 0.079 0.000 2.107 94 E HA 0.047 4.393 4.350 -0.008 0.000 0.191 94 E C 2.920 179.605 176.600 0.141 0.000 0.982 94 E CA 0.567 57.024 56.400 0.094 0.000 0.809 94 E CB -0.127 29.622 29.700 0.081 0.000 0.756 94 E HN 0.404 nan 8.360 nan 0.000 0.459 95 A N 1.567 124.441 122.820 0.091 0.000 1.902 95 A HA -0.169 4.146 4.320 -0.008 0.000 0.217 95 A C 2.201 179.724 177.584 -0.101 0.000 1.181 95 A CA 0.969 52.983 52.037 -0.038 0.000 0.623 95 A CB -0.695 18.416 19.000 0.185 0.000 0.818 95 A HN 0.265 nan 8.150 nan 0.000 0.443 96 L N -0.029 121.312 121.223 0.196 0.000 2.013 96 L HA -0.192 4.143 4.340 -0.008 0.000 0.212 96 L C 2.392 179.343 176.870 0.135 0.000 1.073 96 L CA 1.857 56.861 54.840 0.274 0.000 0.753 96 L CB -0.279 41.918 42.059 0.230 0.000 0.890 96 L HN 0.217 nan 8.230 nan 0.000 0.432 97 V N -0.382 119.559 119.914 0.046 0.000 2.324 97 V HA -0.344 3.771 4.120 -0.008 0.000 0.250 97 V C 2.219 178.223 176.094 -0.149 0.000 1.060 97 V CA 2.324 64.587 62.300 -0.062 0.000 1.042 97 V CB -0.829 30.915 31.823 -0.133 0.000 0.650 97 V HN 0.373 nan 8.190 nan 0.000 0.450 98 F N -0.806 119.016 119.950 -0.213 0.000 2.186 98 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 98 F C 2.095 177.790 175.800 -0.176 0.000 1.090 98 F CA 1.641 59.485 58.000 -0.260 0.000 1.307 98 F CB -0.587 38.159 39.000 -0.422 0.000 1.019 98 F HN 0.079 nan 8.300 nan 0.000 0.489 99 F N 0.069 120.146 119.950 0.211 0.000 2.186 99 F HA -0.155 4.367 4.527 -0.008 0.000 0.299 99 F C 2.372 178.234 175.800 0.103 0.000 1.090 99 F CA 0.725 58.815 58.000 0.150 0.000 1.307 99 F CB -0.419 38.670 39.000 0.148 0.000 1.019 99 F HN -0.080 nan 8.300 nan 0.000 0.489 100 E N 0.669 121.011 120.200 0.237 0.000 2.072 100 E HA -0.175 4.170 4.350 -0.008 0.000 0.191 100 E C 2.128 178.780 176.600 0.085 0.000 0.985 100 E CA 0.774 57.256 56.400 0.136 0.000 0.801 100 E CB -0.280 29.472 29.700 0.087 0.000 0.750 100 E HN 0.398 nan 8.360 nan 0.000 0.452 101 K N 0.590 121.013 120.400 0.039 0.000 2.032 101 K HA -0.143 4.172 4.320 -0.008 0.000 0.209 101 K C 2.180 178.815 176.600 0.059 0.000 1.048 101 K CA 1.137 57.429 56.287 0.009 0.000 0.927 101 K CB -0.187 32.266 32.500 -0.079 0.000 0.712 101 K HN 0.030 nan 8.250 nan 0.000 0.441 102 A N 1.525 124.411 122.820 0.111 0.000 1.865 102 A HA -0.188 4.127 4.320 -0.008 0.000 0.217 102 A C 2.063 179.714 177.584 0.111 0.000 1.191 102 A CA 1.240 53.354 52.037 0.127 0.000 0.623 102 A CB -0.598 18.524 19.000 0.205 0.000 0.826 102 A HN 0.159 nan 8.150 nan 0.000 0.444 103 L N 0.559 121.857 121.223 0.126 0.000 2.043 103 L HA -0.194 4.141 4.340 -0.008 0.000 0.212 103 L C 1.811 178.723 176.870 0.071 0.000 1.075 103 L CA 1.941 56.839 54.840 0.097 0.000 0.752 103 L CB -1.486 40.632 42.059 0.099 0.000 0.891 103 L HN 0.413 nan 8.230 nan 0.000 0.432 104 N N -1.128 117.610 118.700 0.064 0.000 2.457 104 N HA -0.087 4.648 4.740 -0.008 0.000 0.180 104 N C 1.708 177.250 175.510 0.053 0.000 1.050 104 N CA 0.438 53.518 53.050 0.050 0.000 0.906 104 N CB 0.074 38.585 38.487 0.039 0.000 0.968 104 N HN 0.228 nan 8.380 nan 0.000 0.445 105 L N -0.720 120.539 121.223 0.059 0.000 2.168 105 L HA 0.227 4.562 4.340 -0.008 0.000 0.203 105 L C 0.500 177.413 176.870 0.071 0.000 1.078 105 L CA 0.865 55.745 54.840 0.067 0.000 0.780 105 L CB -0.156 41.936 42.059 0.054 0.000 0.939 105 L HN -0.102 nan 8.230 nan 0.000 0.451 106 S N -1.044 114.694 115.700 0.063 0.000 2.521 106 S HA 0.334 4.799 4.470 -0.008 0.000 0.295 106 S C -0.124 174.508 174.600 0.054 0.000 1.098 106 S CA -0.694 57.542 58.200 0.061 0.000 0.999 106 S CB 0.860 64.093 63.200 0.056 0.000 1.034 106 S HN 0.281 nan 8.310 nan 0.000 0.483 107 D N 2.346 122.775 120.400 0.048 0.000 2.328 107 D HA 0.041 4.676 4.640 -0.008 0.000 0.221 107 D C 0.397 176.718 176.300 0.036 0.000 1.072 107 D CA 0.069 54.093 54.000 0.040 0.000 0.850 107 D CB -0.097 40.724 40.800 0.034 0.000 0.922 107 D HN 0.601 nan 8.370 nan 0.000 0.516 108 N N 2.046 120.770 118.700 0.039 0.000 2.412 108 N HA -0.100 4.635 4.740 -0.008 0.000 0.254 108 N C 1.261 176.788 175.510 0.029 0.000 1.232 108 N CA 0.357 53.427 53.050 0.034 0.000 0.880 108 N CB 1.170 39.679 38.487 0.037 0.000 1.076 108 N HN 0.209 nan 8.380 nan 0.000 0.458 109 E N 2.502 122.714 120.200 0.020 0.000 2.106 109 E HA -0.237 4.108 4.350 -0.008 0.000 0.192 109 E C 1.222 177.828 176.600 0.010 0.000 0.984 109 E CA 1.008 57.416 56.400 0.013 0.000 0.806 109 E CB -0.143 29.561 29.700 0.006 0.000 0.750 109 E HN 0.772 nan 8.360 nan 0.000 0.458 110 E N 0.795 121.002 120.200 0.011 0.000 2.047 110 E HA -0.165 4.180 4.350 -0.008 0.000 0.191 110 E C 2.185 178.799 176.600 0.022 0.000 0.987 110 E CA 0.864 57.268 56.400 0.006 0.000 0.799 110 E CB 0.081 29.785 29.700 0.006 0.000 0.752 110 E HN 0.221 nan 8.360 nan 0.000 0.449 111 I N 1.859 122.453 120.570 0.040 0.000 2.151 111 I HA -0.308 3.857 4.170 -0.008 0.000 0.243 111 I C 2.545 178.701 176.117 0.065 0.000 1.080 111 I CA 1.536 62.875 61.300 0.064 0.000 1.339 111 I CB -1.161 36.880 38.000 0.067 0.000 1.039 111 I HN 0.206 nan 8.210 nan 0.000 0.409 112 K N 1.303 121.732 120.400 0.047 0.000 2.032 112 K HA -0.208 4.107 4.320 -0.008 0.000 0.209 112 K C 2.132 178.751 176.600 0.031 0.000 1.048 112 K CA 1.603 57.916 56.287 0.043 0.000 0.927 112 K CB 0.038 32.557 32.500 0.031 0.000 0.712 112 K HN 0.248 nan 8.250 nan 0.000 0.441 113 K N 0.243 120.651 120.400 0.012 0.000 2.062 113 K HA -0.050 4.265 4.320 -0.008 0.000 0.205 113 K C 2.166 178.755 176.600 -0.018 0.000 1.051 113 K CA 1.352 57.633 56.287 -0.010 0.000 0.941 113 K CB -0.049 32.430 32.500 -0.035 0.000 0.719 113 K HN 0.196 nan 8.250 nan 0.000 0.440 114 I N 0.956 121.518 120.570 -0.013 0.000 2.233 114 I HA -0.221 3.944 4.170 -0.008 0.000 0.243 114 I C 2.527 178.664 176.117 0.032 0.000 1.093 114 I CA 0.949 62.232 61.300 -0.029 0.000 1.380 114 I CB -0.408 37.614 38.000 0.037 0.000 1.067 114 I HN 0.114 nan 8.210 nan 0.000 0.413 115 A N 0.192 123.074 122.820 0.105 0.000 1.940 115 A HA -0.202 4.113 4.320 -0.008 0.000 0.219 115 A C 2.471 180.060 177.584 0.008 0.000 1.176 115 A CA 2.271 54.383 52.037 0.126 0.000 0.631 115 A CB -0.665 18.453 19.000 0.198 0.000 0.814 115 A HN 0.398 nan 8.150 nan 0.000 0.446 116 S N -1.283 114.424 115.700 0.013 0.000 2.387 116 S HA -0.063 4.402 4.470 -0.008 0.000 0.226 116 S C 1.611 176.170 174.600 -0.070 0.000 1.026 116 S CA 1.152 59.347 58.200 -0.008 0.000 0.972 116 S CB -0.490 62.717 63.200 0.012 0.000 0.814 116 S HN 0.658 nan 8.310 nan 0.000 0.477 117 F N 1.752 121.555 119.950 -0.244 0.000 2.069 117 F HA -0.209 4.313 4.527 -0.009 0.000 0.298 117 F C 1.910 177.453 175.800 -0.428 0.000 1.113 117 F CA 1.483 59.272 58.000 -0.351 0.000 1.214 117 F CB -0.759 37.952 39.000 -0.483 0.000 0.978 117 F HN 0.220 nan 8.300 nan 0.000 0.474 118 Y N -0.218 119.670 120.300 -0.687 0.000 2.293 118 Y HA -0.204 4.341 4.550 -0.009 0.000 0.291 118 Y C 2.630 178.020 175.900 -0.851 0.000 1.137 118 Y CA 0.905 58.313 58.100 -1.154 0.000 1.202 118 Y CB -0.353 37.020 38.460 -1.812 0.000 0.990 118 Y HN 0.159 nan 8.280 nan 0.000 0.537 119 L N 0.120 121.121 121.223 -0.370 0.000 2.012 119 L HA -0.243 4.092 4.340 -0.008 0.000 0.210 119 L C 2.252 179.081 176.870 -0.068 0.000 1.073 119 L CA 1.577 56.394 54.840 -0.039 0.000 0.748 119 L CB -0.280 41.802 42.059 0.038 0.000 0.891 119 L HN 0.290 nan 8.230 nan 0.000 0.431 120 E N -0.115 119.985 120.200 -0.167 0.000 2.110 120 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 120 E C 2.003 178.484 176.600 -0.199 0.000 0.988 120 E CA 0.885 57.190 56.400 -0.158 0.000 0.804 120 E CB -0.195 29.408 29.700 -0.162 0.000 0.745 120 E HN 0.494 nan 8.360 nan 0.000 0.458 121 E N 0.300 120.272 120.200 -0.380 0.000 2.085 121 E HA -0.155 4.191 4.350 -0.008 0.000 0.194 121 E C 2.314 178.947 176.600 0.054 0.000 0.994 121 E CA 0.726 56.958 56.400 -0.279 0.000 0.801 121 E CB -0.548 28.776 29.700 -0.626 0.000 0.743 121 E HN 0.270 nan 8.360 nan 0.000 0.453 122 C N 0.563 119.951 119.300 0.147 0.000 2.429 122 C HA -0.077 4.378 4.460 -0.008 0.000 0.277 122 C C 2.732 177.768 174.990 0.076 0.000 1.262 122 C CA 0.490 59.682 59.018 0.291 0.000 1.733 122 C CB -0.885 27.101 27.740 0.409 0.000 2.010 122 C HN 0.422 nan 8.230 nan 0.000 0.483 123 R N 0.921 121.446 120.500 0.041 0.000 2.096 123 R HA -0.120 4.215 4.340 -0.008 0.000 0.235 123 R C 2.241 178.520 176.300 -0.034 0.000 1.127 123 R CA 1.264 57.369 56.100 0.009 0.000 0.968 123 R CB -0.209 30.094 30.300 0.005 0.000 0.861 123 R HN 0.603 nan 8.270 nan 0.000 0.440 124 K N 0.487 120.853 120.400 -0.057 0.000 2.009 124 K HA -0.130 4.186 4.320 -0.008 0.000 0.210 124 K C 2.044 178.570 176.600 -0.123 0.000 1.049 124 K CA 1.205 57.448 56.287 -0.074 0.000 0.929 124 K CB -0.004 32.454 32.500 -0.070 0.000 0.714 124 K HN -0.006 nan 8.250 nan 0.000 0.440 125 K N 1.000 121.259 120.400 -0.234 0.000 2.097 125 K HA -0.085 4.230 4.320 -0.008 0.000 0.206 125 K C 2.166 178.599 176.600 -0.278 0.000 1.049 125 K CA 1.096 57.115 56.287 -0.445 0.000 0.933 125 K CB -0.314 31.417 32.500 -1.282 0.000 0.717 125 K HN 0.180 nan 8.250 nan 0.000 0.442 126 L N 0.481 121.605 121.223 -0.165 0.000 2.201 126 L HA -0.111 4.224 4.340 -0.008 0.000 0.212 126 L C 2.198 179.055 176.870 -0.022 0.000 1.105 126 L CA 0.925 55.746 54.840 -0.031 0.000 0.775 126 L CB -0.379 41.698 42.059 0.030 0.000 0.913 126 L HN 0.070 nan 8.230 nan 0.000 0.440 127 A N -0.610 122.187 122.820 -0.038 0.000 2.251 127 A HA 0.296 4.611 4.320 -0.008 0.000 0.209 127 A C 1.702 179.271 177.584 -0.026 0.000 1.187 127 A CA 0.656 52.679 52.037 -0.023 0.000 0.823 127 A CB -0.358 18.629 19.000 -0.022 0.000 0.846 127 A HN 0.482 nan 8.150 nan 0.000 0.486 128 G N -0.089 108.686 108.800 -0.042 0.000 2.147 128 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.244 128 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.244 128 G C -0.236 174.644 174.900 -0.034 0.000 1.005 128 G CA 0.295 45.375 45.100 -0.034 0.000 0.713 128 G HN 0.482 nan 8.290 nan 0.000 0.515 129 D N 0.000 120.373 120.400 -0.045 0.000 6.856 129 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 129 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 129 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683