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 3df6_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDTHEFHKLL IKVVDLFLED RIKEFEXKLN TTLDELEFEE LIGKPDSSNS DATA SEQUENCE AENNGIFIDE YSYDASENAX KKLFVEYVRQ PEFKYTVLSI KGVNDWVRE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 D N -0.124 120.286 120.400 0.016 0.000 2.193 2 D HA 0.550 5.190 4.640 -0.000 0.000 0.244 2 D C 1.635 177.944 176.300 0.015 0.000 1.064 2 D CA -0.060 53.952 54.000 0.021 0.000 0.845 2 D CB 1.555 42.386 40.800 0.050 0.000 1.148 2 D HN -0.122 nan 8.370 nan 0.000 0.464 3 T N 1.512 116.046 114.554 -0.033 0.000 2.777 3 T HA -0.179 4.170 4.350 -0.000 0.000 0.266 3 T C 1.523 176.077 174.700 -0.243 0.000 1.040 3 T CA 1.512 63.526 62.100 -0.144 0.000 1.141 3 T CB -0.519 68.265 68.868 -0.141 0.000 0.868 3 T HN 0.607 nan 8.240 nan 0.000 0.444 4 H N 1.608 120.592 119.070 -0.144 0.000 2.319 4 H HA -0.063 4.493 4.556 -0.001 0.000 0.299 4 H C 2.213 177.532 175.328 -0.015 0.000 1.092 4 H CA 1.670 57.679 56.048 -0.066 0.000 1.302 4 H CB -0.050 29.710 29.762 -0.003 0.000 1.373 4 H HN 0.146 nan 8.280 nan 0.000 0.497 5 E N -0.180 119.973 120.200 -0.079 0.000 2.110 5 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 5 E C 2.141 178.707 176.600 -0.057 0.000 0.988 5 E CA 0.824 57.167 56.400 -0.095 0.000 0.804 5 E CB -0.605 29.108 29.700 0.022 0.000 0.745 5 E HN 0.531 nan 8.360 nan 0.000 0.458 6 F N 1.507 121.369 119.950 -0.147 0.000 2.102 6 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 6 F C 2.170 177.969 175.800 -0.001 0.000 1.105 6 F CA 1.913 59.861 58.000 -0.086 0.000 1.239 6 F CB -0.322 38.620 39.000 -0.097 0.000 0.991 6 F HN 0.136 nan 8.300 nan 0.000 0.474 7 H N -0.593 118.448 119.070 -0.049 0.000 2.389 7 H HA -0.089 4.466 4.556 -0.001 0.000 0.299 7 H C 2.198 177.394 175.328 -0.221 0.000 1.081 7 H CA 1.015 56.977 56.048 -0.143 0.000 1.345 7 H CB -0.097 29.673 29.762 0.013 0.000 1.393 7 H HN 0.230 nan 8.280 nan 0.000 0.520 8 K N 0.778 121.087 120.400 -0.153 0.000 2.063 8 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 8 K C 2.223 178.722 176.600 -0.169 0.000 1.048 8 K CA 1.193 57.366 56.287 -0.190 0.000 0.928 8 K CB -0.168 32.170 32.500 -0.269 0.000 0.713 8 K HN 0.196 nan 8.250 nan 0.000 0.442 9 L N 1.266 122.375 121.223 -0.190 0.000 2.046 9 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 9 L C 2.005 178.725 176.870 -0.250 0.000 1.077 9 L CA 1.235 55.954 54.840 -0.201 0.000 0.747 9 L CB -0.143 41.804 42.059 -0.187 0.000 0.896 9 L HN 0.160 nan 8.230 nan 0.000 0.432 10 L N -0.448 120.579 121.223 -0.327 0.000 2.042 10 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 10 L C 2.519 179.264 176.870 -0.209 0.000 1.076 10 L CA 1.531 56.194 54.840 -0.295 0.000 0.749 10 L CB -0.583 41.294 42.059 -0.304 0.000 0.893 10 L HN 0.315 nan 8.230 nan 0.000 0.432 11 I N -0.109 120.358 120.570 -0.172 0.000 2.226 11 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 11 I C 2.680 178.710 176.117 -0.144 0.000 1.100 11 I CA 1.101 62.314 61.300 -0.144 0.000 1.374 11 I CB -0.213 37.715 38.000 -0.120 0.000 1.057 11 I HN 0.159 nan 8.210 nan 0.000 0.413 12 K N 1.058 121.370 120.400 -0.147 0.000 2.057 12 K HA -0.131 4.188 4.320 -0.000 0.000 0.207 12 K C 1.895 178.397 176.600 -0.164 0.000 1.049 12 K CA 1.487 57.692 56.287 -0.137 0.000 0.931 12 K CB -0.568 31.858 32.500 -0.123 0.000 0.714 12 K HN 0.103 nan 8.250 nan 0.000 0.440 13 V N 0.006 119.784 119.914 -0.226 0.000 2.282 13 V HA -0.269 3.850 4.120 -0.000 0.000 0.249 13 V C 2.286 178.181 176.094 -0.331 0.000 1.057 13 V CA 1.949 64.043 62.300 -0.345 0.000 1.032 13 V CB -0.420 31.104 31.823 -0.498 0.000 0.645 13 V HN 0.166 nan 8.190 nan 0.000 0.447 14 V N 0.008 119.785 119.914 -0.229 0.000 2.343 14 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 14 V C 2.297 178.381 176.094 -0.017 0.000 1.051 14 V CA 2.160 64.435 62.300 -0.043 0.000 1.036 14 V CB -0.747 31.062 31.823 -0.024 0.000 0.654 14 V HN 0.558 nan 8.190 nan 0.000 0.451 15 D N 0.191 120.535 120.400 -0.094 0.000 2.116 15 D HA -0.170 4.469 4.640 -0.000 0.000 0.193 15 D C 2.108 178.354 176.300 -0.090 0.000 0.998 15 D CA 1.389 55.326 54.000 -0.105 0.000 0.836 15 D CB -0.277 40.461 40.800 -0.103 0.000 0.951 15 D HN 0.344 nan 8.370 nan 0.000 0.449 16 L N -0.287 120.891 121.223 -0.076 0.000 2.141 16 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 16 L C 2.309 179.173 176.870 -0.009 0.000 1.094 16 L CA 0.456 55.262 54.840 -0.057 0.000 0.763 16 L CB -0.308 41.710 42.059 -0.070 0.000 0.908 16 L HN -0.020 nan 8.230 nan 0.000 0.437 17 F N 0.885 120.770 119.950 -0.109 0.000 2.102 17 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 17 F C 2.105 177.889 175.800 -0.027 0.000 1.105 17 F CA 1.553 59.548 58.000 -0.007 0.000 1.239 17 F CB -0.331 38.754 39.000 0.141 0.000 0.991 17 F HN -0.132 nan 8.300 nan 0.000 0.474 18 L N 0.200 121.202 121.223 -0.368 0.000 2.083 18 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 18 L C 2.246 178.926 176.870 -0.316 0.000 1.083 18 L CA 1.630 56.182 54.840 -0.480 0.000 0.752 18 L CB -0.903 40.918 42.059 -0.397 0.000 0.899 18 L HN 0.198 nan 8.230 nan 0.000 0.433 19 E N -0.378 119.700 120.200 -0.203 0.000 2.409 19 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 19 E C 0.311 176.837 176.600 -0.124 0.000 1.024 19 E CA 0.609 56.927 56.400 -0.137 0.000 0.861 19 E CB -0.001 29.643 29.700 -0.093 0.000 0.788 19 E HN 0.337 nan 8.360 nan 0.000 0.521 20 D N -0.800 119.504 120.400 -0.160 0.000 3.041 20 D HA -0.217 4.423 4.640 -0.000 0.000 0.220 20 D C 0.825 177.108 176.300 -0.029 0.000 1.157 20 D CA 0.762 54.700 54.000 -0.103 0.000 0.876 20 D CB -0.643 40.102 40.800 -0.092 0.000 1.107 20 D HN 0.185 nan 8.370 nan 0.000 0.422 21 R N -0.180 120.306 120.500 -0.023 0.000 2.062 21 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 21 R C 0.948 177.269 176.300 0.036 0.000 1.125 21 R CA 0.711 56.810 56.100 -0.000 0.000 0.966 21 R CB 0.159 30.448 30.300 -0.017 0.000 0.861 21 R HN 0.307 nan 8.270 nan 0.000 0.433 22 I N 2.652 123.262 120.570 0.066 0.000 2.322 22 I HA 0.007 4.176 4.170 -0.000 0.000 0.292 22 I C 0.986 177.259 176.117 0.260 0.000 1.060 22 I CA -0.291 61.100 61.300 0.151 0.000 1.309 22 I CB 1.333 39.418 38.000 0.142 0.000 1.415 22 I HN -0.043 nan 8.210 nan 0.000 0.492 23 K N 5.015 125.548 120.400 0.221 0.000 2.001 23 K HA 0.090 4.410 4.320 -0.000 0.000 0.208 23 K C 0.289 177.140 176.600 0.418 0.000 1.048 23 K CA 1.278 57.700 56.287 0.225 0.000 0.932 23 K CB 0.012 32.602 32.500 0.151 0.000 0.715 23 K HN 0.603 nan 8.250 nan 0.000 0.437 24 E N -1.114 119.320 120.200 0.389 0.000 2.433 24 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 24 E C -1.123 175.641 176.600 0.273 0.000 0.976 24 E CA -0.791 55.808 56.400 0.332 0.000 0.793 24 E CB 2.367 32.176 29.700 0.182 0.000 1.311 24 E HN 0.012 nan 8.360 nan 0.000 0.460 25 F N -0.800 119.095 119.950 -0.092 0.000 2.770 25 F HA 0.573 5.099 4.527 -0.000 0.000 0.313 25 F C -1.487 174.251 175.800 -0.104 0.000 1.154 25 F CA -0.826 57.124 58.000 -0.083 0.000 0.923 25 F CB 1.241 40.188 39.000 -0.088 0.000 1.301 25 F HN 0.495 nan 8.300 nan 0.000 0.449 29 L N 1.932 123.249 121.223 0.157 0.000 2.622 29 L HA 0.505 4.845 4.340 -0.000 0.000 0.258 29 L C -1.164 175.810 176.870 0.174 0.000 0.996 29 L CA -1.067 53.894 54.840 0.200 0.000 0.858 29 L CB 2.255 44.474 42.059 0.267 0.000 1.449 29 L HN 0.623 nan 8.230 nan 0.000 0.411 30 N N 0.371 119.174 118.700 0.170 0.000 2.722 30 N HA 0.321 5.061 4.740 -0.000 0.000 0.242 30 N C -1.637 173.960 175.510 0.145 0.000 1.398 30 N CA 0.015 53.146 53.050 0.135 0.000 0.755 30 N CB 1.413 39.951 38.487 0.085 0.000 1.268 30 N HN 0.662 nan 8.380 nan 0.000 0.522 31 T N 0.083 114.766 114.554 0.214 0.000 2.909 31 T HA 0.565 4.914 4.350 -0.000 0.000 0.299 31 T C -1.136 173.696 174.700 0.221 0.000 1.073 31 T CA -0.156 62.105 62.100 0.269 0.000 0.999 31 T CB 1.036 70.217 68.868 0.522 0.000 1.098 31 T HN 0.137 nan 8.240 nan 0.000 0.477 32 T N 4.679 119.364 114.554 0.218 0.000 2.756 32 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 32 T C -0.730 174.038 174.700 0.114 0.000 0.985 32 T CA -0.448 61.741 62.100 0.148 0.000 0.955 32 T CB 0.464 69.407 68.868 0.125 0.000 0.930 32 T HN 0.297 nan 8.240 nan 0.000 0.451 33 L N 3.629 124.871 121.223 0.031 0.000 2.307 33 L HA 0.405 4.745 4.340 -0.000 0.000 0.282 33 L C 0.592 177.557 176.870 0.159 0.000 1.051 33 L CA -0.590 54.242 54.840 -0.013 0.000 0.804 33 L CB 0.983 43.032 42.059 -0.018 0.000 1.197 33 L HN 0.565 nan 8.230 nan 0.000 0.431 34 D N 1.462 121.965 120.400 0.172 0.000 2.400 34 D HA -0.087 4.553 4.640 -0.000 0.000 0.238 34 D C 1.108 177.543 176.300 0.226 0.000 1.157 34 D CA 0.347 54.464 54.000 0.195 0.000 0.889 34 D CB 0.868 41.770 40.800 0.170 0.000 1.199 34 D HN 0.689 nan 8.370 nan 0.000 0.436 35 E N 1.606 121.967 120.200 0.267 0.000 2.097 35 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 35 E C 2.072 178.736 176.600 0.107 0.000 1.000 35 E CA 1.037 57.582 56.400 0.242 0.000 0.804 35 E CB -0.035 29.815 29.700 0.251 0.000 0.740 35 E HN 0.584 nan 8.360 nan 0.000 0.454 36 L N 0.869 122.145 121.223 0.088 0.000 2.042 36 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 36 L C 2.639 179.530 176.870 0.036 0.000 1.076 36 L CA 1.170 56.039 54.840 0.047 0.000 0.749 36 L CB -0.436 41.655 42.059 0.053 0.000 0.893 36 L HN 0.134 nan 8.230 nan 0.000 0.432 37 E N -0.246 119.996 120.200 0.070 0.000 2.031 37 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 37 E C 2.061 178.653 176.600 -0.014 0.000 0.994 37 E CA 1.413 57.839 56.400 0.044 0.000 0.800 37 E CB -0.551 29.191 29.700 0.069 0.000 0.752 37 E HN 0.375 nan 8.360 nan 0.000 0.447 38 F N 2.109 121.951 119.950 -0.181 0.000 2.126 38 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 38 F C 2.171 177.784 175.800 -0.311 0.000 1.096 38 F CA 1.650 59.455 58.000 -0.324 0.000 1.255 38 F CB 0.019 38.643 39.000 -0.627 0.000 0.997 38 F HN 0.018 nan 8.300 nan 0.000 0.479 39 E N -0.477 119.616 120.200 -0.179 0.000 2.072 39 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 39 E C 2.035 178.505 176.600 -0.217 0.000 0.985 39 E CA 1.265 57.535 56.400 -0.216 0.000 0.801 39 E CB -0.222 29.418 29.700 -0.101 0.000 0.750 39 E HN 0.327 nan 8.360 nan 0.000 0.452 40 E N 1.049 121.157 120.200 -0.153 0.000 2.077 40 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 40 E C 1.898 178.391 176.600 -0.179 0.000 0.989 40 E CA 0.613 56.934 56.400 -0.131 0.000 0.800 40 E CB -0.195 29.458 29.700 -0.078 0.000 0.746 40 E HN 0.133 nan 8.360 nan 0.000 0.452 41 L N -0.035 121.042 121.223 -0.243 0.000 2.012 41 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 41 L C 2.104 178.794 176.870 -0.301 0.000 1.073 41 L CA 1.761 56.439 54.840 -0.270 0.000 0.748 41 L CB -0.238 41.616 42.059 -0.341 0.000 0.891 41 L HN 0.260 nan 8.230 nan 0.000 0.431 42 I N -1.334 118.970 120.570 -0.443 0.000 3.035 42 I HA 0.190 4.360 4.170 -0.000 0.000 0.271 42 I C 1.624 177.606 176.117 -0.224 0.000 1.190 42 I CA 0.508 61.522 61.300 -0.478 0.000 1.472 42 I CB -0.519 36.899 38.000 -0.969 0.000 1.116 42 I HN 0.477 nan 8.210 nan 0.000 0.443 43 G N 1.650 110.333 108.800 -0.196 0.000 2.550 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.277 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.277 43 G C -0.020 174.839 174.900 -0.068 0.000 1.190 43 G CA -0.248 44.803 45.100 -0.082 0.000 0.971 43 G HN 0.185 nan 8.290 nan 0.000 0.559 44 K N 2.176 122.586 120.400 0.016 0.000 2.499 44 K HA 0.418 4.737 4.320 -0.000 0.000 0.215 44 K C -2.471 174.100 176.600 -0.048 0.000 1.041 44 K CA -1.397 54.873 56.287 -0.028 0.000 1.031 44 K CB 1.507 33.997 32.500 -0.017 0.000 1.479 44 K HN 0.308 nan 8.250 nan 0.000 0.518 45 P HA 0.152 nan 4.420 nan 0.000 0.272 45 P C 0.303 177.438 177.300 -0.274 0.000 1.223 45 P CA -0.259 62.515 63.100 -0.543 0.000 0.784 45 P CB 0.945 32.291 31.700 -0.589 0.000 0.923 46 D N -0.852 119.385 120.400 -0.271 0.000 2.277 46 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 46 D C 0.565 176.795 176.300 -0.118 0.000 0.962 46 D CA 1.108 55.025 54.000 -0.138 0.000 0.865 46 D CB 0.241 40.983 40.800 -0.097 0.000 0.939 46 D HN 0.486 nan 8.370 nan 0.000 0.510 47 S N -0.906 114.703 115.700 -0.152 0.000 2.588 47 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 47 S C -0.795 173.751 174.600 -0.090 0.000 1.157 47 S CA -0.776 57.366 58.200 -0.096 0.000 0.824 47 S CB 2.549 65.702 63.200 -0.078 0.000 1.126 47 S HN 0.041 nan 8.310 nan 0.000 0.464 48 S N 0.882 116.548 115.700 -0.056 0.000 2.550 48 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 48 S C -1.937 172.607 174.600 -0.093 0.000 1.145 48 S CA -0.850 57.302 58.200 -0.080 0.000 0.852 48 S CB 1.569 64.809 63.200 0.066 0.000 1.119 48 S HN 0.756 nan 8.310 nan 0.000 0.465 49 N N 0.537 119.139 118.700 -0.164 0.000 2.235 49 N HA 0.631 5.370 4.740 -0.000 0.000 0.293 49 N C -1.817 173.640 175.510 -0.088 0.000 1.083 49 N CA -0.486 52.512 53.050 -0.087 0.000 0.801 49 N CB 2.131 40.577 38.487 -0.068 0.000 1.559 49 N HN 0.691 nan 8.380 nan 0.000 0.472 50 S N 0.453 116.163 115.700 0.016 0.000 2.647 50 S HA 0.827 5.297 4.470 -0.000 0.000 0.300 50 S C -1.415 173.264 174.600 0.131 0.000 1.129 50 S CA -0.540 57.723 58.200 0.104 0.000 1.029 50 S CB 0.674 63.988 63.200 0.190 0.000 1.007 50 S HN 0.633 nan 8.310 nan 0.000 0.484 51 A N 3.770 126.658 122.820 0.113 0.000 2.343 51 A HA 0.718 5.037 4.320 -0.000 0.000 0.316 51 A C -0.576 176.952 177.584 -0.094 0.000 1.104 51 A CA -0.655 51.398 52.037 0.026 0.000 0.768 51 A CB 1.198 20.199 19.000 0.002 0.000 1.213 51 A HN 0.810 nan 8.150 nan 0.000 0.456 52 E N 1.658 121.709 120.200 -0.249 0.000 2.175 52 E HA 0.425 4.775 4.350 -0.000 0.000 0.278 52 E C -1.295 175.096 176.600 -0.349 0.000 0.969 52 E CA -0.519 55.517 56.400 -0.605 0.000 0.796 52 E CB 0.851 30.066 29.700 -0.809 0.000 1.104 52 E HN 0.585 nan 8.360 nan 0.000 0.395 53 N N 3.440 121.938 118.700 -0.337 0.000 2.454 53 N HA 0.189 4.928 4.740 -0.000 0.000 0.291 53 N C -1.532 173.865 175.510 -0.188 0.000 1.079 53 N CA -0.484 52.444 53.050 -0.204 0.000 0.893 53 N CB 0.711 39.115 38.487 -0.138 0.000 1.512 53 N HN 0.545 nan 8.380 nan 0.000 0.497 54 N N 2.610 121.220 118.700 -0.150 0.000 2.725 54 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 54 N C 0.792 176.227 175.510 -0.124 0.000 1.031 54 N CA 1.749 54.731 53.050 -0.113 0.000 0.720 54 N CB -1.400 37.038 38.487 -0.081 0.000 0.930 54 N HN 1.049 nan 8.380 nan 0.000 0.543 55 G N -1.800 106.896 108.800 -0.174 0.000 2.184 55 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.264 55 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.264 55 G C 0.066 174.867 174.900 -0.165 0.000 0.975 55 G CA 0.508 45.519 45.100 -0.149 0.000 0.642 55 G HN 0.545 nan 8.290 nan 0.000 0.536 56 I N 0.134 120.557 120.570 -0.245 0.000 2.433 56 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 56 I C -0.226 175.651 176.117 -0.401 0.000 1.001 56 I CA -1.128 60.054 61.300 -0.197 0.000 1.119 56 I CB 1.379 39.320 38.000 -0.098 0.000 1.289 56 I HN -0.062 nan 8.210 nan 0.000 0.438 57 F N 6.072 125.800 119.950 -0.369 0.000 2.408 57 F HA 0.498 5.024 4.527 -0.000 0.000 0.344 57 F C 0.268 175.845 175.800 -0.371 0.000 1.112 57 F CA -0.464 57.253 58.000 -0.473 0.000 1.096 57 F CB 1.056 39.516 39.000 -0.900 0.000 1.129 57 F HN 0.168 nan 8.300 nan 0.000 0.486 58 I N 3.697 124.271 120.570 0.006 0.000 2.355 58 I HA 0.257 4.426 4.170 -0.000 0.000 0.288 58 I C -0.997 175.199 176.117 0.131 0.000 0.999 58 I CA -0.699 60.662 61.300 0.101 0.000 1.163 58 I CB 1.109 39.168 38.000 0.098 0.000 1.316 58 I HN 0.450 nan 8.210 nan 0.000 0.454 59 D N 5.498 126.001 120.400 0.171 0.000 2.163 59 D HA 0.283 4.923 4.640 -0.000 0.000 0.248 59 D C -0.384 175.706 176.300 -0.350 0.000 1.035 59 D CA -0.257 53.682 54.000 -0.102 0.000 0.872 59 D CB 1.897 42.599 40.800 -0.163 0.000 1.183 59 D HN 0.473 nan 8.370 nan 0.000 0.445 60 E N 1.800 121.672 120.200 -0.547 0.000 2.155 60 E HA 0.256 4.606 4.350 -0.000 0.000 0.264 60 E C -1.285 174.889 176.600 -0.710 0.000 0.886 60 E CA -0.690 55.300 56.400 -0.683 0.000 0.752 60 E CB 0.609 30.017 29.700 -0.487 0.000 1.133 60 E HN 0.299 nan 8.360 nan 0.000 0.414 61 Y N 1.554 121.687 120.300 -0.279 0.000 2.335 61 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 61 Y C 0.045 175.750 175.900 -0.325 0.000 0.977 61 Y CA -0.750 57.182 58.100 -0.280 0.000 1.114 61 Y CB 2.199 40.537 38.460 -0.203 0.000 1.182 61 Y HN 0.288 nan 8.280 nan 0.000 0.463 62 S N 2.960 118.492 115.700 -0.281 0.000 2.472 62 S HA 0.626 5.096 4.470 -0.000 0.000 0.303 62 S C -1.486 172.879 174.600 -0.392 0.000 1.099 62 S CA -0.841 57.243 58.200 -0.193 0.000 1.077 62 S CB 0.518 63.648 63.200 -0.116 0.000 1.031 62 S HN 0.472 nan 8.310 nan 0.000 0.487 63 Y N 0.485 120.785 120.300 0.000 0.000 2.346 63 Y HA 0.287 4.836 4.550 -0.001 0.000 0.332 63 Y C -0.364 175.506 175.900 -0.050 0.000 0.985 63 Y CA -1.242 56.842 58.100 -0.025 0.000 1.112 63 Y CB 0.990 39.430 38.460 -0.033 0.000 1.170 63 Y HN 0.476 nan 8.280 nan 0.000 0.447 64 D N 2.272 122.705 120.400 0.056 0.000 2.382 64 D HA 0.193 4.833 4.640 -0.000 0.000 0.259 64 D C 0.573 176.869 176.300 -0.007 0.000 1.224 64 D CA 0.308 54.307 54.000 -0.001 0.000 0.894 64 D CB 1.784 42.568 40.800 -0.026 0.000 1.127 64 D HN 0.794 nan 8.370 nan 0.000 0.487 65 A N 2.155 124.951 122.820 -0.040 0.000 1.920 65 A HA 0.231 4.550 4.320 -0.000 0.000 0.209 65 A C 0.851 178.391 177.584 -0.074 0.000 1.229 65 A CA 0.661 52.659 52.037 -0.065 0.000 0.671 65 A CB 0.461 19.408 19.000 -0.089 0.000 0.886 65 A HN 0.453 nan 8.150 nan 0.000 0.461 66 S N -2.493 113.153 115.700 -0.091 0.000 2.724 66 S HA 0.239 4.709 4.470 -0.000 0.000 0.278 66 S C 0.558 175.077 174.600 -0.135 0.000 1.190 66 S CA -0.012 58.130 58.200 -0.096 0.000 0.860 66 S CB 0.567 63.715 63.200 -0.087 0.000 1.206 66 S HN 0.532 nan 8.310 nan 0.000 0.507 67 E N 1.539 121.653 120.200 -0.143 0.000 2.033 67 E HA -0.225 4.124 4.350 -0.000 0.000 0.199 67 E C 0.543 176.966 176.600 -0.296 0.000 1.011 67 E CA 1.933 58.228 56.400 -0.175 0.000 0.815 67 E CB -0.421 29.199 29.700 -0.134 0.000 0.755 67 E HN 0.547 nan 8.360 nan 0.000 0.451 68 N N 0.160 118.560 118.700 -0.500 0.000 2.205 68 N HA 0.253 4.992 4.740 -0.000 0.000 0.201 68 N C -0.179 174.912 175.510 -0.698 0.000 1.128 68 N CA 0.159 52.691 53.050 -0.863 0.000 0.867 68 N CB 1.096 38.413 38.487 -1.949 0.000 0.996 68 N HN 0.251 nan 8.380 nan 0.000 0.503 72 K N 1.927 122.575 120.400 0.412 0.000 2.345 72 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 72 K C -0.901 175.848 176.600 0.247 0.000 0.934 72 K CA -1.039 55.395 56.287 0.245 0.000 0.801 72 K CB 1.988 34.522 32.500 0.057 0.000 1.137 72 K HN 0.299 nan 8.250 nan 0.000 0.424 73 L N 3.823 125.132 121.223 0.144 0.000 2.325 73 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 73 L C -1.653 175.152 176.870 -0.109 0.000 1.004 73 L CA -0.287 54.631 54.840 0.130 0.000 0.823 73 L CB 0.623 42.934 42.059 0.420 0.000 1.236 73 L HN 0.450 nan 8.230 nan 0.000 0.415 74 F N 4.805 124.782 119.950 0.046 0.000 2.427 74 F HA 0.617 5.144 4.527 -0.000 0.000 0.346 74 F C -0.156 175.710 175.800 0.110 0.000 1.120 74 F CA -0.787 57.240 58.000 0.045 0.000 1.033 74 F CB 1.793 40.779 39.000 -0.023 0.000 1.126 74 F HN 0.063 nan 8.300 nan 0.000 0.462 75 V N 2.938 123.069 119.914 0.363 0.000 2.407 75 V HA 0.281 4.401 4.120 -0.000 0.000 0.291 75 V C -0.375 176.018 176.094 0.499 0.000 1.018 75 V CA -0.922 61.636 62.300 0.431 0.000 0.842 75 V CB 1.538 33.664 31.823 0.506 0.000 0.996 75 V HN 0.730 nan 8.190 nan 0.000 0.426 76 E N 4.934 125.368 120.200 0.389 0.000 2.174 76 E HA 0.590 4.940 4.350 -0.000 0.000 0.282 76 E C -1.609 175.230 176.600 0.399 0.000 0.992 76 E CA -0.442 56.136 56.400 0.297 0.000 0.803 76 E CB 1.281 31.084 29.700 0.173 0.000 1.090 76 E HN 0.727 nan 8.360 nan 0.000 0.396 77 Y N 0.209 120.668 120.300 0.266 0.000 2.638 77 Y HA 0.597 5.147 4.550 -0.000 0.000 0.335 77 Y C -1.663 174.379 175.900 0.237 0.000 1.155 77 Y CA -1.251 56.994 58.100 0.242 0.000 1.046 77 Y CB 0.885 39.500 38.460 0.258 0.000 1.303 77 Y HN 0.060 nan 8.280 nan 0.000 0.460 78 V N 2.775 122.882 119.914 0.322 0.000 2.459 78 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 78 V C -0.233 175.981 176.094 0.201 0.000 1.029 78 V CA -1.044 61.387 62.300 0.219 0.000 0.874 78 V CB 1.468 33.360 31.823 0.115 0.000 0.985 78 V HN 0.751 nan 8.190 nan 0.000 0.438 79 R N 3.973 124.564 120.500 0.152 0.000 2.316 79 R HA 0.342 4.682 4.340 -0.000 0.000 0.314 79 R C -0.363 175.833 176.300 -0.174 0.000 1.069 79 R CA -0.412 55.612 56.100 -0.127 0.000 0.959 79 R CB 0.647 30.866 30.300 -0.135 0.000 0.987 79 R HN 0.627 nan 8.270 nan 0.000 0.446 80 Q N 2.812 122.438 119.800 -0.291 0.000 2.195 80 Q HA 0.439 4.778 4.340 -0.000 0.000 0.250 80 Q C -2.108 173.729 176.000 -0.272 0.000 0.988 80 Q CA -2.116 53.563 55.803 -0.207 0.000 0.911 80 Q CB 0.757 29.412 28.738 -0.139 0.000 1.258 80 Q HN 0.367 nan 8.270 nan 0.000 0.475 81 P HA 0.125 nan 4.420 nan 0.000 0.274 81 P C -0.773 176.397 177.300 -0.217 0.000 1.246 81 P CA -0.128 62.826 63.100 -0.242 0.000 0.795 81 P CB 0.369 31.980 31.700 -0.148 0.000 1.006 82 E N -0.739 119.314 120.200 -0.245 0.000 2.586 82 E HA -0.227 4.122 4.350 -0.000 0.000 0.259 82 E C -0.730 175.941 176.600 0.120 0.000 1.107 82 E CA 0.465 56.858 56.400 -0.012 0.000 0.754 82 E CB -2.554 27.181 29.700 0.059 0.000 1.335 82 E HN 0.437 nan 8.360 nan 0.000 0.411 83 F N -2.255 117.623 119.950 -0.120 0.000 2.891 83 F HA -0.341 4.186 4.527 -0.000 0.000 0.272 83 F C 0.621 176.306 175.800 -0.193 0.000 1.004 83 F CA 1.078 58.976 58.000 -0.170 0.000 0.938 83 F CB -0.837 38.158 39.000 -0.009 0.000 0.939 83 F HN -0.075 nan 8.300 nan 0.000 0.833 84 K N 0.353 120.587 120.400 -0.276 0.000 2.267 84 K HA 0.714 5.034 4.320 -0.000 0.000 0.246 84 K C -0.943 175.344 176.600 -0.523 0.000 0.954 84 K CA -0.911 55.270 56.287 -0.177 0.000 0.824 84 K CB 2.192 34.660 32.500 -0.053 0.000 1.167 84 K HN 0.181 nan 8.250 nan 0.000 0.431 85 Y N -0.081 120.128 120.300 -0.152 0.000 2.327 85 Y HA 0.178 4.728 4.550 -0.001 0.000 0.325 85 Y C -0.062 175.805 175.900 -0.055 0.000 0.999 85 Y CA -0.818 57.139 58.100 -0.239 0.000 1.195 85 Y CB 1.984 39.953 38.460 -0.819 0.000 1.132 85 Y HN 0.324 nan 8.280 nan 0.000 0.455 86 T N 4.096 118.729 114.554 0.131 0.000 2.738 86 T HA 0.249 4.598 4.350 -0.000 0.000 0.294 86 T C 0.139 174.985 174.700 0.242 0.000 0.914 86 T CA -0.358 61.838 62.100 0.160 0.000 1.052 86 T CB -0.082 68.857 68.868 0.119 0.000 0.897 86 T HN 0.261 nan 8.240 nan 0.000 0.522 87 V N 6.028 126.091 119.914 0.248 0.000 2.488 87 V HA 0.202 4.322 4.120 -0.000 0.000 0.277 87 V C 1.079 177.319 176.094 0.243 0.000 1.046 87 V CA -0.063 62.415 62.300 0.297 0.000 0.986 87 V CB 1.017 33.009 31.823 0.282 0.000 0.989 87 V HN 0.855 nan 8.190 nan 0.000 0.475 88 L N 3.570 124.934 121.223 0.236 0.000 2.537 88 L HA 0.287 4.627 4.340 -0.000 0.000 0.224 88 L C 0.722 177.689 176.870 0.161 0.000 1.065 88 L CA 0.425 55.370 54.840 0.175 0.000 0.860 88 L CB 0.599 42.741 42.059 0.140 0.000 1.086 88 L HN 0.816 nan 8.230 nan 0.000 0.482 89 S N -0.528 115.283 115.700 0.184 0.000 2.552 89 S HA 0.668 5.137 4.470 -0.000 0.000 0.272 89 S C -1.099 173.611 174.600 0.182 0.000 1.150 89 S CA -0.777 57.516 58.200 0.155 0.000 0.849 89 S CB 1.932 65.191 63.200 0.099 0.000 1.113 89 S HN 0.022 nan 8.310 nan 0.000 0.458 90 I N 1.067 121.729 120.570 0.154 0.000 2.569 90 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 90 I C -0.772 175.294 176.117 -0.085 0.000 1.088 90 I CA -0.545 60.841 61.300 0.143 0.000 1.047 90 I CB 2.389 40.551 38.000 0.270 0.000 1.237 90 I HN 0.770 nan 8.210 nan 0.000 0.421 91 K N 3.790 124.040 120.400 -0.250 0.000 2.482 91 K HA 0.731 5.050 4.320 -0.000 0.000 0.251 91 K C -0.998 175.165 176.600 -0.727 0.000 0.936 91 K CA -0.502 55.439 56.287 -0.576 0.000 0.791 91 K CB 2.379 34.725 32.500 -0.256 0.000 1.213 91 K HN 0.823 nan 8.250 nan 0.000 0.428 92 G N 2.247 110.198 108.800 -1.415 0.000 2.478 92 G HA2 0.583 4.543 3.960 -0.000 0.000 0.317 92 G HA3 0.583 4.543 3.960 -0.000 0.000 0.317 92 G C -1.471 173.093 174.900 -0.561 0.000 1.259 92 G CA -0.410 43.815 45.100 -1.457 0.000 0.933 92 G HN 0.367 nan 8.290 nan 0.000 0.478 93 V N 2.643 122.609 119.914 0.086 0.000 2.823 93 V HA 0.464 4.584 4.120 -0.000 0.000 0.312 93 V C -0.763 175.587 176.094 0.427 0.000 1.072 93 V CA -1.228 61.233 62.300 0.268 0.000 0.937 93 V CB 2.317 34.303 31.823 0.271 0.000 1.013 93 V HN 0.697 nan 8.190 nan 0.000 0.430 94 N N 2.240 121.125 118.700 0.309 0.000 2.492 94 N HA 0.553 5.293 4.740 -0.000 0.000 0.289 94 N C -1.144 174.483 175.510 0.196 0.000 1.133 94 N CA -0.391 52.797 53.050 0.230 0.000 0.961 94 N CB 1.753 40.350 38.487 0.183 0.000 1.186 94 N HN 0.740 nan 8.380 nan 0.000 0.493 95 D N -0.247 120.255 120.400 0.171 0.000 2.859 95 D HA 0.192 4.832 4.640 -0.000 0.000 0.223 95 D C -1.247 175.168 176.300 0.191 0.000 1.218 95 D CA -0.513 53.594 54.000 0.179 0.000 0.850 95 D CB 1.472 42.364 40.800 0.155 0.000 1.656 95 D HN 0.276 nan 8.370 nan 0.000 0.484 96 W N 5.300 126.626 121.300 0.045 0.000 2.316 96 W HA 0.576 5.236 4.660 -0.001 0.000 0.311 96 W C -1.603 174.934 176.519 0.030 0.000 1.217 96 W CA -0.385 56.979 57.345 0.032 0.000 1.199 96 W CB 0.994 30.470 29.460 0.027 0.000 1.202 96 W HN 0.151 nan 8.180 nan 0.000 0.528 97 V N 6.347 126.113 119.914 -0.246 0.000 2.962 97 V HA 0.386 4.506 4.120 -0.000 0.000 0.313 97 V C 0.061 176.023 176.094 -0.220 0.000 1.099 97 V CA -1.280 60.959 62.300 -0.102 0.000 0.971 97 V CB 1.933 33.710 31.823 -0.077 0.000 1.028 97 V HN 0.531 nan 8.190 nan 0.000 0.430 98 R N 1.818 122.302 120.500 -0.026 0.000 2.489 98 R HA 0.213 4.553 4.340 -0.000 0.000 0.287 98 R C 0.245 176.498 176.300 -0.078 0.000 1.053 98 R CA -0.037 56.057 56.100 -0.011 0.000 1.036 98 R CB 0.521 30.849 30.300 0.047 0.000 0.966 98 R HN 0.799 nan 8.270 nan 0.000 0.432 99 E N 0.000 120.143 120.200 -0.095 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 99 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440