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 1s7o_1_A DATA FIRST_RESID 7 DATA SEQUENCE EKTNRMNALF EFYAALLTDK QMNYIELYYA DDYSLAEIAD EFGVSRQAVY DATA SEQUENCE DNIKRTEKIL ETYEMKLHMY SDYVVRSEIF DDMIAHYPHD EYLQEKISIL DATA SEQUENCE TSIDNR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.729 176.600 0.214 0.000 1.382 7 E CA 0.000 56.488 56.400 0.146 0.000 0.976 7 E CB 0.000 29.764 29.700 0.106 0.000 0.812 8 K N 2.016 122.536 120.400 0.200 0.000 2.553 8 K HA 0.498 4.818 4.320 -0.000 0.000 0.250 8 K C -1.347 175.372 176.600 0.200 0.000 0.953 8 K CA -0.355 56.078 56.287 0.243 0.000 0.800 8 K CB 1.859 34.416 32.500 0.095 0.000 1.243 8 K HN 0.318 nan 8.250 nan 0.000 0.435 9 T N -0.206 114.489 114.554 0.235 0.000 2.896 9 T HA 0.321 4.671 4.350 -0.000 0.000 0.297 9 T C 0.432 175.181 174.700 0.081 0.000 1.108 9 T CA -0.848 61.329 62.100 0.129 0.000 1.004 9 T CB 1.453 70.377 68.868 0.093 0.000 1.159 9 T HN 0.521 nan 8.240 nan 0.000 0.499 10 N N 0.652 119.382 118.700 0.049 0.000 2.120 10 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 10 N C 1.915 177.367 175.510 -0.096 0.000 1.024 10 N CA 0.953 54.010 53.050 0.011 0.000 0.852 10 N CB -0.357 38.166 38.487 0.061 0.000 1.003 10 N HN 0.636 nan 8.380 nan 0.000 0.424 11 R N 0.638 121.058 120.500 -0.134 0.000 2.080 11 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 11 R C 2.165 178.225 176.300 -0.399 0.000 1.137 11 R CA 1.498 57.321 56.100 -0.463 0.000 0.943 11 R CB -0.235 29.878 30.300 -0.312 0.000 0.846 11 R HN 0.070 nan 8.270 nan 0.000 0.431 12 M N 1.336 120.825 119.600 -0.185 0.000 2.159 12 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 12 M C 1.699 177.805 176.300 -0.324 0.000 1.063 12 M CA 1.752 56.970 55.300 -0.136 0.000 1.110 12 M CB -0.602 32.014 32.600 0.026 0.000 1.374 12 M HN 0.116 nan 8.290 nan 0.000 0.411 13 N N 0.352 118.796 118.700 -0.426 0.000 2.069 13 N HA -0.095 4.645 4.740 -0.000 0.000 0.191 13 N C 1.625 176.937 175.510 -0.330 0.000 1.031 13 N CA 2.172 54.845 53.050 -0.627 0.000 0.852 13 N CB -0.470 37.838 38.487 -0.299 0.000 1.018 13 N HN 0.466 nan 8.380 nan 0.000 0.423 14 A N 0.715 123.353 122.820 -0.303 0.000 1.933 14 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 14 A C 2.389 179.829 177.584 -0.240 0.000 1.175 14 A CA 1.088 52.921 52.037 -0.339 0.000 0.628 14 A CB -0.763 18.063 19.000 -0.290 0.000 0.814 14 A HN 0.382 nan 8.150 nan 0.000 0.444 15 L N -1.931 119.209 121.223 -0.139 0.000 2.131 15 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 15 L C 2.500 179.414 176.870 0.072 0.000 1.092 15 L CA 1.565 56.448 54.840 0.071 0.000 0.759 15 L CB -0.662 41.498 42.059 0.169 0.000 0.903 15 L HN 0.536 nan 8.230 nan 0.000 0.435 16 F N 1.334 121.193 119.950 -0.152 0.000 2.186 16 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 16 F C 2.345 178.060 175.800 -0.142 0.000 1.090 16 F CA 1.520 59.450 58.000 -0.117 0.000 1.307 16 F CB -0.119 38.737 39.000 -0.239 0.000 1.019 16 F HN 0.052 nan 8.300 nan 0.000 0.489 17 E N -0.457 119.495 120.200 -0.414 0.000 2.107 17 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 17 E C 2.229 178.510 176.600 -0.532 0.000 0.982 17 E CA 1.344 57.411 56.400 -0.555 0.000 0.809 17 E CB -0.434 28.980 29.700 -0.477 0.000 0.756 17 E HN 0.477 nan 8.360 nan 0.000 0.459 18 F N -0.629 119.025 119.950 -0.494 0.000 2.146 18 F HA -0.159 4.369 4.527 0.000 0.000 0.298 18 F C 1.502 176.911 175.800 -0.650 0.000 1.096 18 F CA 0.972 58.572 58.000 -0.667 0.000 1.275 18 F CB 0.080 38.428 39.000 -1.087 0.000 1.008 18 F HN 0.049 nan 8.300 nan 0.000 0.480 19 Y N -2.039 118.257 120.300 -0.007 0.000 2.481 19 Y HA 0.371 4.921 4.550 -0.000 0.000 0.247 19 Y C 1.979 177.789 175.900 -0.150 0.000 1.151 19 Y CA -0.031 58.010 58.100 -0.098 0.000 1.238 19 Y CB -0.258 38.193 38.460 -0.015 0.000 1.179 19 Y HN -0.035 nan 8.280 nan 0.000 0.524 20 A N 1.212 123.933 122.820 -0.166 0.000 1.940 20 A HA -0.307 4.013 4.320 -0.000 0.000 0.221 20 A C 2.327 179.854 177.584 -0.095 0.000 1.190 20 A CA 2.189 54.084 52.037 -0.236 0.000 0.647 20 A CB -0.977 17.578 19.000 -0.741 0.000 0.821 20 A HN 0.432 nan 8.150 nan 0.000 0.457 21 A N -1.103 121.654 122.820 -0.106 0.000 2.216 21 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 21 A C 1.878 179.434 177.584 -0.046 0.000 1.160 21 A CA 1.164 53.162 52.037 -0.064 0.000 0.725 21 A CB -0.463 18.498 19.000 -0.065 0.000 0.784 21 A HN 0.509 nan 8.150 nan 0.000 0.472 22 L N -0.711 120.478 121.223 -0.058 0.000 2.477 22 L HA 0.193 4.533 4.340 -0.000 0.000 0.220 22 L C 0.425 177.318 176.870 0.038 0.000 1.106 22 L CA -0.239 54.546 54.840 -0.092 0.000 0.851 22 L CB -0.195 41.618 42.059 -0.410 0.000 0.994 22 L HN 0.271 nan 8.230 nan 0.000 0.462 23 L N 0.225 121.498 121.223 0.084 0.000 2.452 23 L HA 0.132 4.472 4.340 -0.000 0.000 0.267 23 L C 0.994 177.904 176.870 0.067 0.000 1.188 23 L CA -0.226 54.685 54.840 0.118 0.000 0.821 23 L CB 0.645 42.788 42.059 0.141 0.000 1.102 23 L HN 0.172 nan 8.230 nan 0.000 0.470 24 T N -2.882 111.703 114.554 0.052 0.000 2.788 24 T HA 0.093 4.443 4.350 -0.000 0.000 0.280 24 T C 0.685 175.392 174.700 0.011 0.000 0.984 24 T CA -0.724 61.389 62.100 0.022 0.000 0.972 24 T CB 1.071 69.942 68.868 0.004 0.000 1.039 24 T HN 0.506 nan 8.240 nan 0.000 0.530 25 D N 0.439 120.836 120.400 -0.004 0.000 2.092 25 D HA -0.057 4.583 4.640 -0.000 0.000 0.193 25 D C 1.984 178.247 176.300 -0.061 0.000 0.994 25 D CA 1.346 55.337 54.000 -0.015 0.000 0.828 25 D CB -0.265 40.526 40.800 -0.016 0.000 0.963 25 D HN 0.474 nan 8.370 nan 0.000 0.450 26 K N 0.550 120.899 120.400 -0.086 0.000 2.063 26 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 26 K C 2.190 178.680 176.600 -0.184 0.000 1.048 26 K CA 1.044 57.236 56.287 -0.159 0.000 0.928 26 K CB -0.271 32.150 32.500 -0.133 0.000 0.713 26 K HN 0.264 nan 8.250 nan 0.000 0.442 27 Q N -0.857 118.886 119.800 -0.094 0.000 2.167 27 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 27 Q C 1.967 177.954 176.000 -0.022 0.000 0.970 27 Q CA 1.347 57.114 55.803 -0.060 0.000 0.855 27 Q CB -0.137 28.603 28.738 0.004 0.000 0.911 27 Q HN 0.219 nan 8.270 nan 0.000 0.438 28 M N 0.770 120.374 119.600 0.007 0.000 2.160 28 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 28 M C 1.584 177.924 176.300 0.066 0.000 1.073 28 M CA 1.320 56.675 55.300 0.092 0.000 1.142 28 M CB -0.290 32.373 32.600 0.105 0.000 1.358 28 M HN 0.006 nan 8.290 nan 0.000 0.422 29 N N -0.112 118.565 118.700 -0.038 0.000 2.058 29 N HA -0.257 4.483 4.740 -0.000 0.000 0.200 29 N C 1.649 177.222 175.510 0.106 0.000 1.033 29 N CA 2.374 55.409 53.050 -0.025 0.000 0.880 29 N CB -0.665 37.689 38.487 -0.221 0.000 1.069 29 N HN 0.465 nan 8.380 nan 0.000 0.461 30 Y N 0.689 120.911 120.300 -0.130 0.000 2.145 30 Y HA -0.058 4.492 4.550 -0.000 0.000 0.286 30 Y C 2.556 178.432 175.900 -0.039 0.000 1.145 30 Y CA 0.396 58.431 58.100 -0.109 0.000 1.148 30 Y CB -1.135 37.229 38.460 -0.160 0.000 0.981 30 Y HN 0.163 nan 8.280 nan 0.000 0.507 31 I N -0.011 120.632 120.570 0.121 0.000 2.394 31 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 31 I C 2.491 178.560 176.117 -0.080 0.000 1.136 31 I CA 1.355 62.666 61.300 0.019 0.000 1.425 31 I CB -0.204 37.807 38.000 0.018 0.000 1.079 31 I HN 0.257 nan 8.210 nan 0.000 0.425 32 E N 0.760 120.973 120.200 0.022 0.000 2.051 32 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 32 E C 2.285 178.962 176.600 0.128 0.000 0.991 32 E CA 1.377 57.834 56.400 0.096 0.000 0.799 32 E CB -0.126 29.748 29.700 0.290 0.000 0.748 32 E HN 0.554 nan 8.360 nan 0.000 0.449 33 L N -0.011 121.321 121.223 0.182 0.000 2.083 33 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 33 L C 2.570 179.584 176.870 0.240 0.000 1.083 33 L CA 1.372 56.361 54.840 0.248 0.000 0.752 33 L CB -0.559 41.637 42.059 0.228 0.000 0.899 33 L HN 0.285 nan 8.230 nan 0.000 0.433 34 Y N -0.627 119.664 120.300 -0.014 0.000 2.184 34 Y HA -0.258 4.292 4.550 -0.000 0.000 0.290 34 Y C 2.407 178.153 175.900 -0.258 0.000 1.129 34 Y CA 1.524 59.533 58.100 -0.151 0.000 1.144 34 Y CB -0.350 37.945 38.460 -0.275 0.000 0.995 34 Y HN -0.012 nan 8.280 nan 0.000 0.513 35 Y N -1.134 119.085 120.300 -0.135 0.000 2.243 35 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 35 Y C 2.451 178.277 175.900 -0.124 0.000 1.124 35 Y CA 0.939 58.888 58.100 -0.252 0.000 1.159 35 Y CB -0.151 38.023 38.460 -0.476 0.000 1.008 35 Y HN 0.203 nan 8.280 nan 0.000 0.527 36 A N -1.512 121.375 122.820 0.112 0.000 2.085 36 A HA -0.023 4.297 4.320 -0.000 0.000 0.208 36 A C 1.476 179.116 177.584 0.093 0.000 1.191 36 A CA 1.125 53.252 52.037 0.150 0.000 0.799 36 A CB 0.026 19.176 19.000 0.249 0.000 0.877 36 A HN 0.298 nan 8.150 nan 0.000 0.473 37 D N -0.957 119.504 120.400 0.101 0.000 2.392 37 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 37 D C -0.292 175.962 176.300 -0.076 0.000 1.046 37 D CA 0.753 54.806 54.000 0.088 0.000 0.865 37 D CB 0.168 41.137 40.800 0.282 0.000 0.969 37 D HN 0.178 nan 8.370 nan 0.000 0.509 38 D N -0.313 120.041 120.400 -0.075 0.000 2.809 38 D HA -0.234 4.406 4.640 -0.000 0.000 0.234 38 D C -1.124 175.032 176.300 -0.241 0.000 1.111 38 D CA 0.293 54.173 54.000 -0.199 0.000 0.726 38 D CB -1.799 38.877 40.800 -0.208 0.000 1.089 38 D HN 0.274 nan 8.370 nan 0.000 0.436 39 Y N 0.453 120.717 120.300 -0.060 0.000 2.307 39 Y HA 0.399 4.949 4.550 -0.000 0.000 0.324 39 Y C 1.623 177.531 175.900 0.013 0.000 1.238 39 Y CA 0.156 58.249 58.100 -0.011 0.000 1.280 39 Y CB 1.107 39.588 38.460 0.034 0.000 1.248 39 Y HN 0.065 nan 8.280 nan 0.000 0.508 40 S N 1.410 117.221 115.700 0.187 0.000 2.645 40 S HA 0.227 4.697 4.470 -0.000 0.000 0.266 40 S C 0.961 175.680 174.600 0.198 0.000 1.258 40 S CA -0.744 57.560 58.200 0.173 0.000 0.990 40 S CB 0.530 63.789 63.200 0.098 0.000 0.967 40 S HN 0.727 nan 8.310 nan 0.000 0.556 41 L N 0.442 121.758 121.223 0.155 0.000 2.131 41 L HA -0.084 4.255 4.340 -0.000 0.000 0.210 41 L C 2.956 179.833 176.870 0.012 0.000 1.092 41 L CA 1.455 56.319 54.840 0.040 0.000 0.759 41 L CB -1.205 40.855 42.059 0.001 0.000 0.903 41 L HN 0.927 nan 8.230 nan 0.000 0.435 42 A N 0.295 123.137 122.820 0.036 0.000 1.873 42 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 42 A C 2.155 179.751 177.584 0.021 0.000 1.186 42 A CA 1.534 53.581 52.037 0.018 0.000 0.616 42 A CB -0.400 18.613 19.000 0.022 0.000 0.823 42 A HN 0.410 nan 8.150 nan 0.000 0.442 43 E N -0.222 120.019 120.200 0.068 0.000 2.058 43 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 43 E C 1.863 178.450 176.600 -0.022 0.000 0.997 43 E CA 1.432 57.884 56.400 0.086 0.000 0.801 43 E CB -0.347 29.532 29.700 0.299 0.000 0.746 43 E HN 0.706 nan 8.360 nan 0.000 0.450 44 I N 1.015 121.575 120.570 -0.016 0.000 2.226 44 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 44 I C 2.514 178.617 176.117 -0.024 0.000 1.100 44 I CA 1.005 62.273 61.300 -0.054 0.000 1.374 44 I CB -0.315 37.608 38.000 -0.129 0.000 1.057 44 I HN 0.099 nan 8.210 nan 0.000 0.413 45 A N 0.514 123.289 122.820 -0.074 0.000 1.930 45 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 45 A C 1.932 179.508 177.584 -0.013 0.000 1.175 45 A CA 1.946 53.953 52.037 -0.050 0.000 0.627 45 A CB -0.507 18.463 19.000 -0.050 0.000 0.815 45 A HN 0.343 nan 8.150 nan 0.000 0.443 46 D N -0.527 119.852 120.400 -0.036 0.000 2.097 46 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 46 D C 1.869 178.101 176.300 -0.112 0.000 0.984 46 D CA 1.461 55.430 54.000 -0.051 0.000 0.826 46 D CB -0.535 40.242 40.800 -0.039 0.000 0.973 46 D HN 0.744 nan 8.370 nan 0.000 0.460 47 E N -0.283 119.792 120.200 -0.208 0.000 2.130 47 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 47 E C 1.176 177.442 176.600 -0.556 0.000 0.998 47 E CA 1.046 57.174 56.400 -0.454 0.000 0.806 47 E CB -0.134 29.122 29.700 -0.739 0.000 0.738 47 E HN 0.272 nan 8.360 nan 0.000 0.459 48 F N -0.828 119.078 119.950 -0.073 0.000 2.695 48 F HA 0.336 4.863 4.527 0.000 0.000 0.303 48 F C 1.391 177.186 175.800 -0.010 0.000 1.091 48 F CA 0.327 58.316 58.000 -0.019 0.000 1.300 48 F CB 1.094 40.114 39.000 0.034 0.000 1.071 48 F HN 0.152 nan 8.300 nan 0.000 0.578 49 G N 1.648 110.489 108.800 0.069 0.000 2.221 49 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.265 49 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.265 49 G C -0.024 174.915 174.900 0.065 0.000 1.041 49 G CA 0.317 45.445 45.100 0.046 0.000 0.807 49 G HN 0.490 nan 8.290 nan 0.000 0.502 50 V N -2.939 117.020 119.914 0.074 0.000 3.158 50 V HA 0.969 5.089 4.120 -0.000 0.000 0.315 50 V C 0.787 176.895 176.094 0.023 0.000 1.148 50 V CA -0.116 62.220 62.300 0.060 0.000 1.042 50 V CB 1.503 33.381 31.823 0.091 0.000 1.101 50 V HN 1.429 nan 8.190 nan 0.000 0.448 51 S N 0.544 116.255 115.700 0.020 0.000 2.614 51 S HA 0.347 4.817 4.470 -0.000 0.000 0.265 51 S C 0.901 175.496 174.600 -0.009 0.000 1.303 51 S CA 0.030 58.233 58.200 0.005 0.000 1.000 51 S CB 0.913 64.118 63.200 0.008 0.000 0.935 51 S HN 0.917 nan 8.310 nan 0.000 0.551 52 R N 0.190 120.681 120.500 -0.014 0.000 2.092 52 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 52 R C 2.477 178.781 176.300 0.006 0.000 1.119 52 R CA 1.494 57.583 56.100 -0.019 0.000 0.970 52 R CB -0.421 29.865 30.300 -0.024 0.000 0.864 52 R HN 0.910 nan 8.270 nan 0.000 0.440 53 Q N -0.281 119.522 119.800 0.005 0.000 2.079 53 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 53 Q C 1.923 177.987 176.000 0.105 0.000 0.974 53 Q CA 1.556 57.380 55.803 0.036 0.000 0.840 53 Q CB -0.069 28.667 28.738 -0.003 0.000 0.898 53 Q HN 0.397 nan 8.270 nan 0.000 0.430 54 A N -0.071 122.788 122.820 0.064 0.000 1.917 54 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 54 A C 2.178 179.824 177.584 0.104 0.000 1.182 54 A CA 1.847 53.932 52.037 0.080 0.000 0.633 54 A CB -0.842 18.200 19.000 0.069 0.000 0.819 54 A HN 0.318 nan 8.150 nan 0.000 0.448 55 V N -1.692 118.238 119.914 0.025 0.000 2.358 55 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 55 V C 2.328 178.433 176.094 0.018 0.000 1.047 55 V CA 1.928 64.188 62.300 -0.068 0.000 1.035 55 V CB -1.046 30.598 31.823 -0.298 0.000 0.658 55 V HN 0.722 nan 8.190 nan 0.000 0.452 56 Y N 1.554 121.802 120.300 -0.086 0.000 2.165 56 Y HA -0.264 4.285 4.550 -0.000 0.000 0.286 56 Y C 2.328 178.196 175.900 -0.053 0.000 1.155 56 Y CA 2.135 60.177 58.100 -0.096 0.000 1.164 56 Y CB -0.254 38.156 38.460 -0.083 0.000 0.978 56 Y HN 0.310 nan 8.280 nan 0.000 0.513 57 D N -0.125 120.336 120.400 0.101 0.000 2.117 57 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 57 D C 2.013 178.276 176.300 -0.060 0.000 0.987 57 D CA 1.410 55.422 54.000 0.020 0.000 0.829 57 D CB -0.692 40.160 40.800 0.088 0.000 0.961 57 D HN 0.487 nan 8.370 nan 0.000 0.460 58 N N 0.890 119.591 118.700 0.002 0.000 2.120 58 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 58 N C 1.995 177.469 175.510 -0.060 0.000 1.024 58 N CA 0.730 53.772 53.050 -0.013 0.000 0.852 58 N CB -0.094 38.434 38.487 0.068 0.000 1.003 58 N HN 0.182 nan 8.380 nan 0.000 0.424 59 I N 0.917 121.438 120.570 -0.082 0.000 2.315 59 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 59 I C 2.588 178.591 176.117 -0.190 0.000 1.117 59 I CA 0.911 62.125 61.300 -0.144 0.000 1.404 59 I CB -0.220 37.628 38.000 -0.254 0.000 1.071 59 I HN 0.182 nan 8.210 nan 0.000 0.419 60 K N 0.984 121.205 120.400 -0.298 0.000 2.057 60 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 60 K C 2.304 178.820 176.600 -0.139 0.000 1.049 60 K CA 1.220 57.345 56.287 -0.271 0.000 0.931 60 K CB 0.038 32.311 32.500 -0.378 0.000 0.714 60 K HN 0.178 nan 8.250 nan 0.000 0.440 61 R N -0.559 119.874 120.500 -0.113 0.000 2.073 61 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 61 R C 2.280 178.543 176.300 -0.062 0.000 1.134 61 R CA 1.855 57.909 56.100 -0.077 0.000 0.952 61 R CB -0.537 29.722 30.300 -0.068 0.000 0.850 61 R HN 0.202 nan 8.270 nan 0.000 0.433 62 T N 0.927 115.452 114.554 -0.048 0.000 2.788 62 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 62 T C 1.526 176.238 174.700 0.021 0.000 1.044 62 T CA 1.202 63.300 62.100 -0.003 0.000 1.139 62 T CB -0.075 68.809 68.868 0.026 0.000 0.867 62 T HN 0.362 nan 8.240 nan 0.000 0.454 63 E N 0.881 121.082 120.200 0.002 0.000 2.077 63 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 63 E C 2.275 178.874 176.600 -0.002 0.000 0.989 63 E CA 0.997 57.411 56.400 0.023 0.000 0.800 63 E CB -0.029 29.672 29.700 0.000 0.000 0.746 63 E HN 0.491 nan 8.360 nan 0.000 0.452 64 K N 0.422 120.799 120.400 -0.038 0.000 2.097 64 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 64 K C 2.149 178.690 176.600 -0.099 0.000 1.049 64 K CA 0.983 57.235 56.287 -0.058 0.000 0.933 64 K CB -0.100 32.361 32.500 -0.066 0.000 0.717 64 K HN 0.151 nan 8.250 nan 0.000 0.442 65 I N 1.382 121.885 120.570 -0.111 0.000 2.179 65 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 65 I C 2.273 178.243 176.117 -0.244 0.000 1.088 65 I CA 1.278 62.445 61.300 -0.222 0.000 1.357 65 I CB -0.360 37.541 38.000 -0.165 0.000 1.051 65 I HN 0.130 nan 8.210 nan 0.000 0.409 66 L N 0.182 121.401 121.223 -0.006 0.000 2.042 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 66 L C 2.664 179.576 176.870 0.071 0.000 1.076 66 L CA 1.375 56.310 54.840 0.159 0.000 0.749 66 L CB -0.640 41.558 42.059 0.232 0.000 0.893 66 L HN 0.279 nan 8.230 nan 0.000 0.432 67 E N -0.306 119.897 120.200 0.006 0.000 2.077 67 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 67 E C 2.159 178.704 176.600 -0.091 0.000 0.989 67 E CA 1.745 58.139 56.400 -0.010 0.000 0.800 67 E CB -0.120 29.574 29.700 -0.010 0.000 0.746 67 E HN 0.462 nan 8.360 nan 0.000 0.452 68 T N 0.649 115.094 114.554 -0.181 0.000 2.720 68 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 68 T C 1.628 176.157 174.700 -0.285 0.000 1.037 68 T CA 1.158 63.108 62.100 -0.249 0.000 1.144 68 T CB -0.346 68.322 68.868 -0.335 0.000 0.864 68 T HN 0.183 nan 8.240 nan 0.000 0.444 69 Y N 1.346 121.462 120.300 -0.307 0.000 2.224 69 Y HA -0.031 4.519 4.550 -0.000 0.000 0.289 69 Y C 2.532 178.063 175.900 -0.615 0.000 1.146 69 Y CA 0.756 58.507 58.100 -0.583 0.000 1.182 69 Y CB -0.648 37.199 38.460 -1.022 0.000 0.983 69 Y HN 0.232 nan 8.280 nan 0.000 0.524 70 E N 0.351 120.432 120.200 -0.199 0.000 2.072 70 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 70 E C 1.924 178.373 176.600 -0.253 0.000 0.985 70 E CA 1.617 58.001 56.400 -0.027 0.000 0.801 70 E CB -0.383 29.431 29.700 0.189 0.000 0.750 70 E HN 0.474 nan 8.360 nan 0.000 0.452 71 M N -0.213 119.253 119.600 -0.224 0.000 2.279 71 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 71 M C 1.963 177.997 176.300 -0.444 0.000 1.062 71 M CA 1.502 56.626 55.300 -0.293 0.000 1.099 71 M CB -0.184 32.344 32.600 -0.119 0.000 1.394 71 M HN -0.024 nan 8.290 nan 0.000 0.426 72 K N 0.252 120.464 120.400 -0.314 0.000 2.242 72 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 72 K C 1.664 178.156 176.600 -0.179 0.000 1.050 72 K CA 0.694 56.863 56.287 -0.195 0.000 0.981 72 K CB 0.362 32.808 32.500 -0.091 0.000 0.795 72 K HN 0.298 nan 8.250 nan 0.000 0.477 73 L N -0.824 120.269 121.223 -0.217 0.000 2.642 73 L HA 0.160 4.500 4.340 -0.000 0.000 0.233 73 L C -0.101 176.789 176.870 0.034 0.000 1.077 73 L CA -0.102 54.705 54.840 -0.056 0.000 0.879 73 L CB 0.092 42.147 42.059 -0.006 0.000 1.151 73 L HN 0.280 nan 8.230 nan 0.000 0.495 74 H N -0.642 118.470 119.070 0.069 0.000 2.822 74 H HA -0.216 4.340 4.556 0.000 0.000 0.295 74 H C 1.484 176.802 175.328 -0.017 0.000 1.151 74 H CA 1.056 57.134 56.048 0.051 0.000 1.151 74 H CB -1.592 28.180 29.762 0.016 0.000 1.343 74 H HN 0.430 nan 8.280 nan 0.000 0.382 75 M N -1.269 118.327 119.600 -0.006 0.000 2.213 75 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 75 M C 2.297 178.294 176.300 -0.504 0.000 1.062 75 M CA 1.809 56.871 55.300 -0.396 0.000 1.105 75 M CB -0.275 31.811 32.600 -0.856 0.000 1.385 75 M HN 0.290 nan 8.290 nan 0.000 0.417 76 Y N 0.982 121.072 120.300 -0.350 0.000 2.206 76 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 76 Y C 2.783 178.762 175.900 0.131 0.000 1.123 76 Y CA 1.621 59.705 58.100 -0.027 0.000 1.142 76 Y CB -0.482 38.072 38.460 0.157 0.000 1.006 76 Y HN 0.289 nan 8.280 nan 0.000 0.518 77 S N -0.344 115.377 115.700 0.036 0.000 2.383 77 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 77 S C 1.641 176.174 174.600 -0.112 0.000 1.030 77 S CA 1.630 59.790 58.200 -0.067 0.000 1.002 77 S CB -0.632 62.619 63.200 0.085 0.000 0.829 77 S HN 0.490 nan 8.310 nan 0.000 0.467 78 D N 0.308 120.676 120.400 -0.054 0.000 2.178 78 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 78 D C 1.572 177.825 176.300 -0.078 0.000 0.974 78 D CA 1.060 55.018 54.000 -0.071 0.000 0.841 78 D CB -0.507 40.273 40.800 -0.034 0.000 0.953 78 D HN 0.641 nan 8.370 nan 0.000 0.478 79 Y N 1.202 121.406 120.300 -0.159 0.000 2.242 79 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 79 Y C 2.074 177.877 175.900 -0.161 0.000 1.137 79 Y CA 1.096 59.144 58.100 -0.086 0.000 1.181 79 Y CB -0.175 38.336 38.460 0.084 0.000 0.989 79 Y HN -0.213 nan 8.280 nan 0.000 0.527 80 V N -0.917 118.862 119.914 -0.225 0.000 2.307 80 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 80 V C 2.347 178.267 176.094 -0.290 0.000 1.045 80 V CA 1.663 63.786 62.300 -0.296 0.000 1.024 80 V CB -0.723 30.905 31.823 -0.325 0.000 0.651 80 V HN 0.340 nan 8.190 nan 0.000 0.449 81 V N 0.033 119.798 119.914 -0.249 0.000 2.287 81 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 81 V C 2.607 178.489 176.094 -0.353 0.000 1.053 81 V CA 2.230 64.386 62.300 -0.241 0.000 1.027 81 V CB -0.789 30.921 31.823 -0.188 0.000 0.646 81 V HN 0.487 nan 8.190 nan 0.000 0.447 82 R N -0.232 119.997 120.500 -0.452 0.000 2.081 82 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 82 R C 2.547 178.234 176.300 -1.022 0.000 1.131 82 R CA 1.692 57.307 56.100 -0.809 0.000 0.960 82 R CB -0.505 29.374 30.300 -0.701 0.000 0.856 82 R HN 0.460 nan 8.270 nan 0.000 0.436 83 S N 0.846 116.180 115.700 -0.611 0.000 2.382 83 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 83 S C 1.673 176.140 174.600 -0.222 0.000 1.027 83 S CA 1.168 59.165 58.200 -0.338 0.000 0.991 83 S CB -0.059 62.931 63.200 -0.350 0.000 0.823 83 S HN 0.380 nan 8.310 nan 0.000 0.469 84 E N 0.619 120.670 120.200 -0.249 0.000 2.106 84 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 84 E C 1.919 178.431 176.600 -0.146 0.000 0.984 84 E CA 0.884 57.193 56.400 -0.151 0.000 0.806 84 E CB -0.200 29.419 29.700 -0.135 0.000 0.750 84 E HN 0.474 nan 8.360 nan 0.000 0.458 85 I N 0.438 120.855 120.570 -0.255 0.000 2.315 85 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 85 I C 1.833 177.926 176.117 -0.041 0.000 1.117 85 I CA 0.721 61.906 61.300 -0.192 0.000 1.404 85 I CB -0.131 37.707 38.000 -0.271 0.000 1.071 85 I HN 0.038 nan 8.210 nan 0.000 0.419 86 F N 1.159 121.084 119.950 -0.043 0.000 2.134 86 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 86 F C 2.300 178.096 175.800 -0.007 0.000 1.097 86 F CA 1.050 59.037 58.000 -0.021 0.000 1.264 86 F CB -1.233 37.740 39.000 -0.043 0.000 1.001 86 F HN 0.115 nan 8.300 nan 0.000 0.479 87 D N 0.160 120.649 120.400 0.147 0.000 2.149 87 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 87 D C 1.891 178.230 176.300 0.066 0.000 0.990 87 D CA 1.378 55.427 54.000 0.082 0.000 0.839 87 D CB -0.427 40.393 40.800 0.034 0.000 0.948 87 D HN 0.231 nan 8.370 nan 0.000 0.460 88 D N -0.148 120.280 120.400 0.047 0.000 2.117 88 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 88 D C 2.211 178.546 176.300 0.059 0.000 0.987 88 D CA 0.633 54.650 54.000 0.029 0.000 0.829 88 D CB -0.140 40.655 40.800 -0.009 0.000 0.961 88 D HN 0.277 nan 8.370 nan 0.000 0.460 89 M N 0.065 119.734 119.600 0.116 0.000 2.117 89 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 89 M C 2.379 178.819 176.300 0.232 0.000 1.065 89 M CA 1.067 56.488 55.300 0.202 0.000 1.114 89 M CB -0.164 32.617 32.600 0.302 0.000 1.361 89 M HN -0.031 nan 8.290 nan 0.000 0.408 90 I N 0.190 120.861 120.570 0.168 0.000 2.226 90 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 90 I C 2.684 178.843 176.117 0.070 0.000 1.100 90 I CA 1.263 62.636 61.300 0.122 0.000 1.374 90 I CB -0.446 37.599 38.000 0.075 0.000 1.057 90 I HN 0.257 nan 8.210 nan 0.000 0.413 91 A N -0.374 122.473 122.820 0.046 0.000 1.972 91 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 91 A C 2.125 179.694 177.584 -0.026 0.000 1.169 91 A CA 1.966 54.006 52.037 0.004 0.000 0.635 91 A CB -0.905 18.100 19.000 0.008 0.000 0.810 91 A HN 0.523 nan 8.150 nan 0.000 0.446 92 H N -2.303 116.687 119.070 -0.134 0.000 2.403 92 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 92 H C -0.152 174.991 175.328 -0.308 0.000 1.059 92 H CA 1.380 57.253 56.048 -0.292 0.000 1.363 92 H CB -0.056 29.403 29.762 -0.504 0.000 1.410 92 H HN 0.529 nan 8.280 nan 0.000 0.528 93 Y N -0.264 120.072 120.300 0.060 0.000 2.635 93 Y HA 0.269 4.819 4.550 -0.000 0.000 0.373 93 Y C -1.845 174.027 175.900 -0.046 0.000 1.000 93 Y CA -2.268 55.844 58.100 0.020 0.000 1.219 93 Y CB 0.990 39.505 38.460 0.091 0.000 1.294 93 Y HN 0.253 nan 8.280 nan 0.000 0.612 94 P HA -0.128 nan 4.420 nan 0.000 0.220 94 P C 0.240 177.310 177.300 -0.384 0.000 1.148 94 P CA 1.734 64.683 63.100 -0.252 0.000 0.803 94 P CB 0.180 31.615 31.700 -0.441 0.000 0.782 95 H N -2.514 116.602 119.070 0.078 0.000 2.486 95 H HA 0.191 4.747 4.556 -0.000 0.000 0.284 95 H C -0.151 175.214 175.328 0.062 0.000 1.103 95 H CA -0.393 55.689 56.048 0.057 0.000 1.089 95 H CB 0.006 29.791 29.762 0.038 0.000 1.603 95 H HN -0.041 nan 8.280 nan 0.000 0.557 96 D N 1.067 121.553 120.400 0.142 0.000 2.396 96 D HA 0.029 4.669 4.640 -0.000 0.000 0.225 96 D C 0.757 177.101 176.300 0.073 0.000 1.121 96 D CA -0.062 53.995 54.000 0.095 0.000 0.853 96 D CB 0.844 41.666 40.800 0.037 0.000 1.043 96 D HN 0.337 nan 8.370 nan 0.000 0.500 97 E N 2.509 122.758 120.200 0.080 0.000 2.077 97 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 97 E C 1.201 177.837 176.600 0.059 0.000 0.989 97 E CA 0.822 57.259 56.400 0.062 0.000 0.800 97 E CB -0.075 29.662 29.700 0.061 0.000 0.746 97 E HN 0.648 nan 8.360 nan 0.000 0.452 98 Y N 1.459 121.730 120.300 -0.048 0.000 2.207 98 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 98 Y C 2.226 178.072 175.900 -0.091 0.000 1.156 98 Y CA 1.298 59.359 58.100 -0.065 0.000 1.182 98 Y CB -0.038 38.379 38.460 -0.070 0.000 0.979 98 Y HN 0.040 nan 8.280 nan 0.000 0.521 99 L N 0.359 121.623 121.223 0.069 0.000 2.109 99 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 99 L C 2.224 179.040 176.870 -0.089 0.000 1.086 99 L CA 1.652 56.463 54.840 -0.049 0.000 0.760 99 L CB -0.657 41.319 42.059 -0.139 0.000 0.910 99 L HN 0.259 nan 8.230 nan 0.000 0.437 100 Q N -0.540 119.230 119.800 -0.050 0.000 2.084 100 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 100 Q C 2.151 178.084 176.000 -0.111 0.000 0.978 100 Q CA 1.817 57.588 55.803 -0.054 0.000 0.844 100 Q CB -0.146 28.578 28.738 -0.022 0.000 0.898 100 Q HN 0.522 nan 8.270 nan 0.000 0.426 101 E N 0.861 120.977 120.200 -0.140 0.000 2.110 101 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 101 E C 1.666 178.124 176.600 -0.236 0.000 0.988 101 E CA 1.158 57.453 56.400 -0.175 0.000 0.804 101 E CB 0.134 29.722 29.700 -0.187 0.000 0.745 101 E HN 0.020 nan 8.360 nan 0.000 0.458 102 K N 0.140 120.353 120.400 -0.311 0.000 2.063 102 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 102 K C 2.268 178.688 176.600 -0.300 0.000 1.048 102 K CA 1.252 57.352 56.287 -0.311 0.000 0.928 102 K CB -0.487 31.831 32.500 -0.304 0.000 0.713 102 K HN 0.293 nan 8.250 nan 0.000 0.442 103 I N 0.740 121.137 120.570 -0.287 0.000 2.394 103 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 103 I C 2.572 178.479 176.117 -0.349 0.000 1.136 103 I CA 0.856 61.911 61.300 -0.408 0.000 1.425 103 I CB -0.214 37.631 38.000 -0.258 0.000 1.079 103 I HN 0.098 nan 8.210 nan 0.000 0.425 104 S N 0.976 116.547 115.700 -0.214 0.000 2.356 104 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 104 S C 2.085 176.594 174.600 -0.151 0.000 1.032 104 S CA 1.431 59.541 58.200 -0.150 0.000 1.005 104 S CB -0.290 62.845 63.200 -0.108 0.000 0.867 104 S HN 0.371 nan 8.310 nan 0.000 0.449 105 I N 0.961 121.430 120.570 -0.169 0.000 2.315 105 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 105 I C 2.231 178.263 176.117 -0.141 0.000 1.117 105 I CA 0.927 62.146 61.300 -0.135 0.000 1.404 105 I CB -0.354 37.565 38.000 -0.135 0.000 1.071 105 I HN 0.308 nan 8.210 nan 0.000 0.419 106 L N 0.012 121.090 121.223 -0.243 0.000 2.046 106 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 106 L C 2.607 179.393 176.870 -0.140 0.000 1.077 106 L CA 1.508 56.201 54.840 -0.245 0.000 0.747 106 L CB -0.833 40.877 42.059 -0.582 0.000 0.896 106 L HN 0.195 nan 8.230 nan 0.000 0.432 107 T N -1.009 113.416 114.554 -0.215 0.000 2.833 107 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 107 T C 2.108 176.838 174.700 0.050 0.000 1.054 107 T CA 1.623 63.708 62.100 -0.024 0.000 1.135 107 T CB -0.143 68.697 68.868 -0.048 0.000 0.869 107 T HN 0.546 nan 8.240 nan 0.000 0.466 108 S N 0.684 116.384 115.700 -0.000 0.000 2.414 108 S HA 0.081 4.551 4.470 -0.000 0.000 0.227 108 S C 2.062 176.687 174.600 0.042 0.000 1.022 108 S CA 0.366 58.578 58.200 0.020 0.000 0.958 108 S CB -0.547 62.647 63.200 -0.011 0.000 0.797 108 S HN 0.490 nan 8.310 nan 0.000 0.493 109 I N 1.839 122.432 120.570 0.037 0.000 2.315 109 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 109 I C 1.797 177.985 176.117 0.119 0.000 1.117 109 I CA 1.436 62.771 61.300 0.059 0.000 1.404 109 I CB -0.310 37.718 38.000 0.045 0.000 1.071 109 I HN 0.241 nan 8.210 nan 0.000 0.419 110 D N 0.481 120.987 120.400 0.176 0.000 2.224 110 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 110 D C 1.519 178.022 176.300 0.339 0.000 0.965 110 D CA 0.835 55.017 54.000 0.302 0.000 0.852 110 D CB -0.170 40.847 40.800 0.362 0.000 0.947 110 D HN 0.207 nan 8.370 nan 0.000 0.494 111 N N 0.424 119.259 118.700 0.225 0.000 2.322 111 N HA 0.088 4.828 4.740 -0.000 0.000 0.194 111 N C 0.156 175.685 175.510 0.033 0.000 1.126 111 N CA 0.189 53.319 53.050 0.134 0.000 0.845 111 N CB 0.919 39.478 38.487 0.121 0.000 0.976 111 N HN 0.203 nan 8.380 nan 0.000 0.475 112 R N 0.000 120.532 120.500 0.053 0.000 2.786 112 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 112 R CA 0.000 56.109 56.100 0.016 0.000 0.921 112 R CB 0.000 30.311 30.300 0.019 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535