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 3k2m_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSSVSSVPTK LEVVAATPTS LLISWDAPMS SSSVYYYRIT YGETGGNSPV DATA SEQUENCE QEFTVPYSSS TATISGLSPG VDYTITVYAW GEDSAGYMFM YSPISINYRT DATA SEQUENCE C 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 2 S N -0.895 114.781 115.700 -0.041 0.000 2.599 2 S HA 0.935 5.404 4.470 -0.001 0.000 0.287 2 S C -0.171 174.399 174.600 -0.050 0.000 1.105 2 S CA -0.163 58.005 58.200 -0.054 0.000 0.899 2 S CB 1.912 65.080 63.200 -0.053 0.000 1.100 2 S HN 1.776 nan 8.310 nan 0.000 0.482 3 S N -0.000 115.661 115.700 -0.065 0.000 2.579 3 S HA 0.872 5.342 4.470 -0.001 0.000 0.272 3 S C -1.398 173.167 174.600 -0.059 0.000 1.141 3 S CA -0.728 57.442 58.200 -0.050 0.000 0.843 3 S CB 1.593 64.767 63.200 -0.043 0.000 1.122 3 S HN 0.728 nan 8.310 nan 0.000 0.468 4 V N 1.229 121.128 119.914 -0.024 0.000 3.114 4 V HA 0.899 5.018 4.120 -0.001 0.000 0.308 4 V C -1.038 175.091 176.094 0.058 0.000 1.168 4 V CA 0.005 62.306 62.300 0.002 0.000 1.015 4 V CB 2.375 34.198 31.823 -0.001 0.000 1.050 4 V HN 1.561 nan 8.190 nan 0.000 0.433 5 S N 2.765 118.556 115.700 0.152 0.000 2.542 5 S HA 0.678 5.148 4.470 -0.001 0.000 0.293 5 S C -0.587 174.136 174.600 0.205 0.000 1.089 5 S CA -0.604 57.708 58.200 0.187 0.000 0.961 5 S CB 1.777 65.142 63.200 0.275 0.000 1.062 5 S HN 0.797 nan 8.310 nan 0.000 0.483 6 S N 1.528 117.284 115.700 0.093 0.000 2.474 6 S HA 0.558 5.027 4.470 -0.001 0.000 0.276 6 S C -0.555 174.029 174.600 -0.026 0.000 1.227 6 S CA -0.533 57.692 58.200 0.043 0.000 1.050 6 S CB 0.198 63.405 63.200 0.011 0.000 0.939 6 S HN 0.674 nan 8.310 nan 0.000 0.490 7 V N 6.038 125.912 119.914 -0.067 0.000 2.733 7 V HA 0.387 4.506 4.120 -0.001 0.000 0.306 7 V C -2.422 173.633 176.094 -0.065 0.000 1.084 7 V CA -2.019 60.173 62.300 -0.179 0.000 0.905 7 V CB 1.963 33.395 31.823 -0.653 0.000 1.010 7 V HN 0.536 nan 8.190 nan 0.000 0.424 8 P HA 0.231 nan 4.420 nan 0.000 0.274 8 P C 0.676 177.969 177.300 -0.012 0.000 1.260 8 P CA 0.051 63.156 63.100 0.008 0.000 0.793 8 P CB 0.458 32.164 31.700 0.011 0.000 1.048 9 T N -4.639 109.924 114.554 0.015 0.000 3.044 9 T HA 0.281 4.630 4.350 -0.001 0.000 0.260 9 T C 0.248 174.958 174.700 0.016 0.000 1.019 9 T CA 0.022 62.125 62.100 0.005 0.000 0.921 9 T CB 0.073 68.943 68.868 0.004 0.000 1.053 9 T HN 0.296 nan 8.240 nan 0.000 0.533 10 K N 0.403 120.826 120.400 0.038 0.000 2.523 10 K HA 0.648 4.967 4.320 -0.001 0.000 0.257 10 K C -2.427 174.219 176.600 0.078 0.000 0.932 10 K CA -1.077 55.235 56.287 0.042 0.000 0.812 10 K CB 2.253 34.774 32.500 0.034 0.000 1.326 10 K HN 0.108 nan 8.250 nan 0.000 0.433 11 L N 2.539 123.798 121.223 0.061 0.000 2.464 11 L HA 0.515 4.854 4.340 -0.001 0.000 0.266 11 L C -1.623 175.279 176.870 0.054 0.000 0.965 11 L CA -0.037 54.853 54.840 0.084 0.000 0.833 11 L CB 1.936 44.021 42.059 0.042 0.000 1.296 11 L HN 0.796 nan 8.230 nan 0.000 0.405 12 E N 3.520 123.749 120.200 0.047 0.000 2.272 12 E HA 0.540 4.889 4.350 -0.001 0.000 0.269 12 E C -1.663 174.912 176.600 -0.041 0.000 0.877 12 E CA -0.845 55.558 56.400 0.005 0.000 0.755 12 E CB 2.291 31.987 29.700 -0.007 0.000 1.192 12 E HN 0.480 nan 8.360 nan 0.000 0.422 13 V N 5.412 125.257 119.914 -0.114 0.000 2.372 13 V HA 0.035 4.154 4.120 -0.001 0.000 0.261 13 V C 1.155 177.128 176.094 -0.201 0.000 1.055 13 V CA -0.100 62.032 62.300 -0.281 0.000 0.930 13 V CB 0.868 32.235 31.823 -0.760 0.000 1.031 13 V HN 0.693 nan 8.190 nan 0.000 0.479 14 V N 4.122 123.949 119.914 -0.144 0.000 2.453 14 V HA 0.169 4.288 4.120 -0.001 0.000 0.247 14 V C 0.984 177.028 176.094 -0.082 0.000 1.048 14 V CA 1.758 64.003 62.300 -0.092 0.000 1.049 14 V CB -0.165 31.608 31.823 -0.083 0.000 0.672 14 V HN 0.946 nan 8.190 nan 0.000 0.457 15 A N -1.422 121.330 122.820 -0.114 0.000 2.608 15 A HA 0.877 5.196 4.320 -0.001 0.000 0.292 15 A C -1.193 176.333 177.584 -0.098 0.000 1.066 15 A CA 0.084 52.078 52.037 -0.071 0.000 0.676 15 A CB 1.471 20.444 19.000 -0.046 0.000 1.277 15 A HN 0.770 nan 8.150 nan 0.000 0.413 16 A N 0.357 123.164 122.820 -0.021 0.000 2.488 16 A HA 0.886 5.205 4.320 -0.001 0.000 0.298 16 A C -0.122 177.488 177.584 0.042 0.000 1.044 16 A CA 0.221 52.265 52.037 0.011 0.000 0.693 16 A CB 1.077 20.162 19.000 0.141 0.000 1.272 16 A HN 2.237 nan 8.150 nan 0.000 0.402 17 T N -0.809 113.758 114.554 0.022 0.000 2.910 17 T HA 0.660 5.010 4.350 -0.001 0.000 0.279 17 T C -2.134 172.594 174.700 0.047 0.000 0.989 17 T CA -1.785 60.332 62.100 0.028 0.000 0.968 17 T CB 1.091 69.963 68.868 0.005 0.000 1.135 17 T HN 0.171 nan 8.240 nan 0.000 0.562 18 P HA 0.002 nan 4.420 nan 0.000 0.221 18 P C 1.145 178.478 177.300 0.054 0.000 1.145 18 P CA 1.203 64.338 63.100 0.058 0.000 0.795 18 P CB -0.081 31.647 31.700 0.047 0.000 0.775 19 T N -6.350 108.217 114.554 0.022 0.000 3.043 19 T HA 0.289 4.638 4.350 -0.001 0.000 0.272 19 T C 0.368 175.034 174.700 -0.057 0.000 0.990 19 T CA -0.097 62.002 62.100 -0.001 0.000 0.897 19 T CB -0.247 68.624 68.868 0.004 0.000 1.111 19 T HN 0.109 nan 8.240 nan 0.000 0.529 20 S N 0.667 116.332 115.700 -0.059 0.000 2.579 20 S HA 0.803 5.272 4.470 -0.001 0.000 0.272 20 S C -1.490 173.048 174.600 -0.103 0.000 1.141 20 S CA -1.002 57.136 58.200 -0.103 0.000 0.843 20 S CB 1.696 64.846 63.200 -0.083 0.000 1.122 20 S HN 0.303 nan 8.310 nan 0.000 0.468 21 L N 1.442 122.577 121.223 -0.146 0.000 2.388 21 L HA 0.666 5.005 4.340 -0.001 0.000 0.264 21 L C -1.487 175.305 176.870 -0.129 0.000 0.998 21 L CA -1.022 53.723 54.840 -0.158 0.000 0.817 21 L CB 1.959 43.897 42.059 -0.202 0.000 1.338 21 L HN 0.693 nan 8.230 nan 0.000 0.414 22 L N 4.634 125.781 121.223 -0.126 0.000 2.298 22 L HA 0.649 4.988 4.340 -0.001 0.000 0.284 22 L C -0.502 176.312 176.870 -0.093 0.000 1.013 22 L CA -0.188 54.597 54.840 -0.091 0.000 0.824 22 L CB 1.208 43.215 42.059 -0.086 0.000 1.221 22 L HN 0.489 nan 8.230 nan 0.000 0.418 23 I N 1.243 121.797 120.570 -0.027 0.000 2.693 23 I HA 0.841 5.010 4.170 -0.001 0.000 0.303 23 I C -0.438 175.692 176.117 0.022 0.000 1.025 23 I CA -0.538 60.775 61.300 0.022 0.000 1.086 23 I CB 2.142 40.211 38.000 0.115 0.000 1.268 23 I HN 0.587 nan 8.210 nan 0.000 0.440 24 S N 3.568 119.279 115.700 0.018 0.000 2.540 24 S HA 0.794 5.263 4.470 -0.001 0.000 0.275 24 S C -1.619 173.000 174.600 0.031 0.000 1.123 24 S CA -0.543 57.567 58.200 -0.149 0.000 0.907 24 S CB 1.180 64.277 63.200 -0.171 0.000 1.081 24 S HN 0.817 nan 8.310 nan 0.000 0.476 25 W N 2.986 124.202 121.300 -0.141 0.000 3.032 25 W HA 0.696 5.355 4.660 -0.002 0.000 0.341 25 W C -0.665 175.770 176.519 -0.140 0.000 1.202 25 W CA -0.845 56.408 57.345 -0.154 0.000 1.132 25 W CB 0.025 29.351 29.460 -0.224 0.000 1.465 25 W HN 0.609 nan 8.180 nan 0.000 0.576 26 D N 1.271 121.738 120.400 0.111 0.000 2.354 26 D HA 0.444 5.083 4.640 -0.001 0.000 0.247 26 D C -0.137 176.206 176.300 0.072 0.000 1.138 26 D CA -0.371 53.644 54.000 0.026 0.000 0.958 26 D CB 1.327 42.152 40.800 0.041 0.000 1.144 26 D HN 0.718 nan 8.370 nan 0.000 0.458 27 A N 1.203 124.043 122.820 0.032 0.000 2.371 27 A HA 0.492 4.811 4.320 -0.001 0.000 0.257 27 A C -2.005 175.633 177.584 0.090 0.000 1.089 27 A CA -0.906 51.182 52.037 0.085 0.000 0.794 27 A CB -0.287 18.740 19.000 0.045 0.000 1.029 27 A HN 0.602 nan 8.150 nan 0.000 0.488 28 P HA 0.349 nan 4.420 nan 0.000 0.278 28 P C -0.043 177.268 177.300 0.019 0.000 1.258 28 P CA -0.587 62.537 63.100 0.039 0.000 0.811 28 P CB 0.582 32.283 31.700 0.002 0.000 1.063 29 M N -0.287 119.313 119.600 -0.001 0.000 2.250 29 M HA 0.124 4.604 4.480 -0.001 0.000 0.325 29 M C 0.733 177.043 176.300 0.017 0.000 1.084 29 M CA 0.331 55.638 55.300 0.011 0.000 1.161 29 M CB -0.431 32.177 32.600 0.013 0.000 1.481 29 M HN 0.117 nan 8.290 nan 0.000 0.449 30 S N 0.766 116.478 115.700 0.020 0.000 2.447 30 S HA -0.112 4.358 4.470 -0.001 0.000 0.233 30 S C 1.810 176.427 174.600 0.028 0.000 1.006 30 S CA 1.423 59.634 58.200 0.018 0.000 0.957 30 S CB -0.408 62.802 63.200 0.016 0.000 0.773 30 S HN 0.924 nan 8.310 nan 0.000 0.507 31 S N 0.465 116.191 115.700 0.042 0.000 2.527 31 S HA 0.158 4.627 4.470 -0.001 0.000 0.222 31 S C 0.616 175.283 174.600 0.113 0.000 0.985 31 S CA -0.255 57.983 58.200 0.064 0.000 0.921 31 S CB 0.012 63.246 63.200 0.058 0.000 0.772 31 S HN 0.148 nan 8.310 nan 0.000 0.529 32 S N 2.754 118.521 115.700 0.112 0.000 2.543 32 S HA 0.426 4.896 4.470 -0.001 0.000 0.299 32 S C -0.142 174.561 174.600 0.171 0.000 1.125 32 S CA -0.518 57.805 58.200 0.205 0.000 1.098 32 S CB 0.898 64.126 63.200 0.047 0.000 1.063 32 S HN 0.524 nan 8.310 nan 0.000 0.493 33 S N 3.322 119.176 115.700 0.256 0.000 2.563 33 S HA 0.225 4.694 4.470 -0.001 0.000 0.294 33 S C -0.185 174.479 174.600 0.106 0.000 1.279 33 S CA -0.103 58.181 58.200 0.139 0.000 1.069 33 S CB 0.012 63.358 63.200 0.243 0.000 0.828 33 S HN 0.458 nan 8.310 nan 0.000 0.497 34 V N 6.652 126.502 119.914 -0.107 0.000 2.623 34 V HA 0.372 4.492 4.120 -0.001 0.000 0.304 34 V C -0.660 175.275 176.094 -0.265 0.000 1.054 34 V CA -0.601 61.611 62.300 -0.147 0.000 0.882 34 V CB 1.694 33.383 31.823 -0.224 0.000 1.002 34 V HN 1.032 nan 8.190 nan 0.000 0.424 35 Y N 3.489 123.714 120.300 -0.126 0.000 2.558 35 Y HA 0.323 4.872 4.550 -0.001 0.000 0.273 35 Y C 0.402 176.480 175.900 0.297 0.000 1.100 35 Y CA 0.072 58.228 58.100 0.094 0.000 1.276 35 Y CB 0.890 39.434 38.460 0.140 0.000 1.196 35 Y HN 0.732 nan 8.280 nan 0.000 0.527 36 Y N -3.975 116.397 120.300 0.120 0.000 2.609 36 Y HA 0.616 5.166 4.550 -0.001 0.000 0.336 36 Y C -1.945 173.873 175.900 -0.136 0.000 1.129 36 Y CA -2.630 55.507 58.100 0.062 0.000 1.040 36 Y CB 0.425 38.956 38.460 0.119 0.000 1.310 36 Y HN -0.170 nan 8.280 nan 0.000 0.460 37 Y N 1.269 121.777 120.300 0.347 0.000 2.409 37 Y HA 0.611 5.161 4.550 -0.001 0.000 0.339 37 Y C -0.013 176.010 175.900 0.204 0.000 1.033 37 Y CA -0.973 57.218 58.100 0.152 0.000 1.094 37 Y CB 2.046 40.464 38.460 -0.069 0.000 1.210 37 Y HN 0.658 nan 8.280 nan 0.000 0.456 38 R N 3.372 124.072 120.500 0.334 0.000 2.343 38 R HA 0.602 4.941 4.340 -0.001 0.000 0.320 38 R C -1.859 174.484 176.300 0.071 0.000 0.956 38 R CA -0.661 55.568 56.100 0.215 0.000 0.836 38 R CB 0.489 30.949 30.300 0.267 0.000 1.151 38 R HN 0.689 nan 8.270 nan 0.000 0.450 39 I N 3.872 124.297 120.570 -0.241 0.000 2.336 39 I HA 0.228 4.397 4.170 -0.001 0.000 0.292 39 I C 0.362 176.367 176.117 -0.187 0.000 0.991 39 I CA -0.081 61.004 61.300 -0.359 0.000 1.227 39 I CB 1.957 39.477 38.000 -0.799 0.000 1.366 39 I HN 0.656 nan 8.210 nan 0.000 0.466 40 T N 3.408 117.996 114.554 0.056 0.000 2.912 40 T HA 0.833 5.182 4.350 -0.001 0.000 0.288 40 T C -0.891 173.952 174.700 0.238 0.000 1.030 40 T CA -0.659 61.514 62.100 0.122 0.000 1.020 40 T CB 1.640 70.602 68.868 0.157 0.000 1.056 40 T HN 0.464 nan 8.240 nan 0.000 0.480 41 Y N -1.176 119.179 120.300 0.092 0.000 2.552 41 Y HA 0.836 5.385 4.550 -0.002 0.000 0.337 41 Y C -0.514 175.501 175.900 0.191 0.000 1.094 41 Y CA -1.252 56.931 58.100 0.139 0.000 1.028 41 Y CB 1.199 39.730 38.460 0.117 0.000 1.321 41 Y HN 1.140 nan 8.280 nan 0.000 0.456 42 G N 1.162 110.143 108.800 0.303 0.000 2.646 42 G HA2 0.430 4.390 3.960 -0.001 0.000 0.291 42 G HA3 0.430 4.390 3.960 -0.001 0.000 0.291 42 G C -1.875 173.193 174.900 0.279 0.000 1.445 42 G CA -1.262 43.990 45.100 0.253 0.000 0.814 42 G HN 0.721 nan 8.290 nan 0.000 0.495 43 E N 0.859 121.094 120.200 0.058 0.000 2.480 43 E HA 0.202 4.551 4.350 -0.001 0.000 0.258 43 E C 0.162 176.699 176.600 -0.104 0.000 0.984 43 E CA 0.363 56.604 56.400 -0.266 0.000 0.930 43 E CB 0.464 30.009 29.700 -0.257 0.000 0.936 43 E HN 0.311 nan 8.360 nan 0.000 0.466 44 T N 2.521 117.006 114.554 -0.114 0.000 2.871 44 T HA 0.182 4.532 4.350 -0.001 0.000 0.296 44 T C 1.301 175.975 174.700 -0.042 0.000 0.998 44 T CA 0.725 62.803 62.100 -0.038 0.000 1.162 44 T CB 0.556 69.409 68.868 -0.026 0.000 0.947 44 T HN 0.826 nan 8.240 nan 0.000 0.536 45 G N 2.754 111.544 108.800 -0.016 0.000 2.184 45 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.264 45 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.264 45 G C 0.512 175.403 174.900 -0.016 0.000 0.975 45 G CA -0.128 44.963 45.100 -0.014 0.000 0.642 45 G HN 1.165 nan 8.290 nan 0.000 0.536 46 G N -0.398 108.390 108.800 -0.021 0.000 2.441 46 G HA2 0.414 4.373 3.960 -0.001 0.000 0.243 46 G HA3 0.414 4.373 3.960 -0.001 0.000 0.243 46 G C 0.671 175.569 174.900 -0.003 0.000 1.281 46 G CA 0.177 45.267 45.100 -0.016 0.000 0.854 46 G HN 0.191 nan 8.290 nan 0.000 0.560 47 N N -0.222 118.477 118.700 -0.001 0.000 2.398 47 N HA -0.018 4.721 4.740 -0.001 0.000 0.188 47 N C 0.906 176.419 175.510 0.005 0.000 1.122 47 N CA 0.202 53.254 53.050 0.002 0.000 0.866 47 N CB 0.637 39.125 38.487 0.002 0.000 0.970 47 N HN 0.398 nan 8.380 nan 0.000 0.462 48 S N 1.615 117.318 115.700 0.006 0.000 2.480 48 S HA 0.425 4.895 4.470 -0.001 0.000 0.286 48 S C -2.372 172.230 174.600 0.004 0.000 1.180 48 S CA -1.324 56.880 58.200 0.006 0.000 1.075 48 S CB 0.685 63.891 63.200 0.011 0.000 0.996 48 S HN -0.096 nan 8.310 nan 0.000 0.487 49 P HA -0.018 nan 4.420 nan 0.000 0.266 49 P C -0.169 177.116 177.300 -0.025 0.000 1.180 49 P CA -0.257 62.839 63.100 -0.007 0.000 0.765 49 P CB 0.058 31.752 31.700 -0.010 0.000 0.806 50 V N 0.415 120.310 119.914 -0.032 0.000 3.096 50 V HA 0.143 4.263 4.120 -0.001 0.000 0.306 50 V C 0.256 176.251 176.094 -0.164 0.000 1.088 50 V CA -0.352 61.897 62.300 -0.086 0.000 1.129 50 V CB 0.108 31.908 31.823 -0.038 0.000 1.014 50 V HN 0.444 nan 8.190 nan 0.000 0.486 51 Q N 1.637 121.209 119.800 -0.380 0.000 2.212 51 Q HA 0.627 4.966 4.340 -0.001 0.000 0.238 51 Q C -0.385 175.451 176.000 -0.273 0.000 0.955 51 Q CA -0.515 55.054 55.803 -0.391 0.000 0.906 51 Q CB 1.573 29.939 28.738 -0.618 0.000 1.215 51 Q HN 0.992 nan 8.270 nan 0.000 0.478 52 E N 0.451 120.648 120.200 -0.004 0.000 2.430 52 E HA 0.656 5.005 4.350 -0.001 0.000 0.279 52 E C -1.317 175.450 176.600 0.279 0.000 1.003 52 E CA -0.841 55.607 56.400 0.080 0.000 0.801 52 E CB 1.434 31.136 29.700 0.002 0.000 1.313 52 E HN 0.459 nan 8.360 nan 0.000 0.459 53 F N -1.659 118.377 119.950 0.144 0.000 2.713 53 F HA 0.688 5.214 4.527 -0.002 0.000 0.311 53 F C -1.103 174.776 175.800 0.130 0.000 1.141 53 F CA -0.746 57.323 58.000 0.115 0.000 0.939 53 F CB 1.592 40.668 39.000 0.128 0.000 1.325 53 F HN 0.548 nan 8.300 nan 0.000 0.453 54 T N 0.104 114.827 114.554 0.282 0.000 2.885 54 T HA 0.806 5.156 4.350 -0.001 0.000 0.285 54 T C -0.833 174.080 174.700 0.355 0.000 1.019 54 T CA -0.379 61.861 62.100 0.234 0.000 1.010 54 T CB 1.559 70.488 68.868 0.101 0.000 1.022 54 T HN 1.732 nan 8.240 nan 0.000 0.466 55 V N -0.919 119.231 119.914 0.394 0.000 2.914 55 V HA 0.849 4.968 4.120 -0.001 0.000 0.314 55 V C -2.931 173.405 176.094 0.403 0.000 1.084 55 V CA -3.036 59.504 62.300 0.400 0.000 0.963 55 V CB 1.635 33.756 31.823 0.497 0.000 1.025 55 V HN 0.839 nan 8.190 nan 0.000 0.432 56 P HA 0.091 nan 4.420 nan 0.000 0.270 56 P C 0.270 177.733 177.300 0.272 0.000 1.223 56 P CA 0.159 63.394 63.100 0.226 0.000 0.785 56 P CB 0.206 31.923 31.700 0.028 0.000 0.923 57 Y N -0.097 120.345 120.300 0.237 0.000 2.384 57 Y HA -0.170 4.379 4.550 -0.001 0.000 0.289 57 Y C 1.935 178.020 175.900 0.308 0.000 1.152 57 Y CA 1.475 59.709 58.100 0.224 0.000 1.258 57 Y CB -1.804 36.651 38.460 -0.008 0.000 0.979 57 Y HN 0.277 nan 8.280 nan 0.000 0.549 58 S N -0.971 114.388 115.700 -0.567 0.000 2.522 58 S HA 0.071 4.540 4.470 -0.001 0.000 0.227 58 S C 0.678 175.224 174.600 -0.090 0.000 0.986 58 S CA 0.067 58.031 58.200 -0.394 0.000 0.929 58 S CB -0.443 62.423 63.200 -0.556 0.000 0.769 58 S HN 0.286 nan 8.310 nan 0.000 0.529 59 S N 2.185 117.913 115.700 0.046 0.000 2.499 59 S HA 0.473 4.942 4.470 -0.001 0.000 0.279 59 S C 0.716 175.251 174.600 -0.109 0.000 1.219 59 S CA -0.323 57.891 58.200 0.025 0.000 1.062 59 S CB 1.428 64.730 63.200 0.170 0.000 0.978 59 S HN 0.605 nan 8.310 nan 0.000 0.489 60 S N 0.369 115.746 115.700 -0.539 0.000 2.819 60 S HA 0.255 4.724 4.470 -0.001 0.000 0.249 60 S C 0.276 173.838 174.600 -1.731 0.000 1.030 60 S CA -0.395 56.975 58.200 -1.383 0.000 1.052 60 S CB -0.034 62.671 63.200 -0.825 0.000 1.017 60 S HN 0.747 nan 8.310 nan 0.000 0.576 61 T N -1.314 112.595 114.554 -1.075 0.000 2.883 61 T HA 0.907 5.257 4.350 -0.001 0.000 0.296 61 T C -0.712 173.867 174.700 -0.201 0.000 1.117 61 T CA -0.496 61.206 62.100 -0.664 0.000 1.006 61 T CB 1.626 70.298 68.868 -0.327 0.000 1.191 61 T HN 0.929 nan 8.240 nan 0.000 0.508 62 A N 1.074 123.936 122.820 0.070 0.000 2.612 62 A HA 0.874 5.194 4.320 -0.001 0.000 0.293 62 A C -0.185 177.472 177.584 0.122 0.000 1.075 62 A CA -0.689 51.480 52.037 0.221 0.000 0.680 62 A CB 1.202 20.542 19.000 0.567 0.000 1.279 62 A HN 1.549 nan 8.150 nan 0.000 0.411 63 T N -0.825 113.757 114.554 0.047 0.000 2.895 63 T HA 0.781 5.130 4.350 -0.001 0.000 0.283 63 T C -0.440 174.217 174.700 -0.072 0.000 1.014 63 T CA -0.445 61.635 62.100 -0.033 0.000 1.037 63 T CB 0.860 69.680 68.868 -0.080 0.000 1.006 63 T HN 0.530 nan 8.240 nan 0.000 0.468 64 I N 2.710 123.197 120.570 -0.138 0.000 2.436 64 I HA 0.507 4.676 4.170 -0.001 0.000 0.289 64 I C 0.299 176.239 176.117 -0.296 0.000 1.010 64 I CA -0.639 60.482 61.300 -0.299 0.000 1.098 64 I CB 2.101 39.812 38.000 -0.483 0.000 1.266 64 I HN 1.002 nan 8.210 nan 0.000 0.434 65 S N 2.937 118.481 115.700 -0.260 0.000 2.811 65 S HA 0.811 5.281 4.470 -0.001 0.000 0.311 65 S C 0.563 175.107 174.600 -0.094 0.000 1.152 65 S CA -0.165 57.941 58.200 -0.157 0.000 0.864 65 S CB 1.655 64.791 63.200 -0.108 0.000 1.226 65 S HN 1.193 nan 8.310 nan 0.000 0.541 66 G N -0.006 108.769 108.800 -0.042 0.000 2.198 66 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.260 66 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.260 66 G C -0.144 174.778 174.900 0.037 0.000 1.025 66 G CA 0.544 45.654 45.100 0.017 0.000 0.769 66 G HN 0.741 nan 8.290 nan 0.000 0.507 67 L N 0.037 121.241 121.223 -0.031 0.000 2.439 67 L HA 0.583 4.922 4.340 -0.001 0.000 0.259 67 L C 0.841 177.776 176.870 0.110 0.000 1.129 67 L CA -0.636 54.184 54.840 -0.033 0.000 0.803 67 L CB 1.263 43.119 42.059 -0.339 0.000 1.161 67 L HN 0.130 nan 8.230 nan 0.000 0.462 68 S N 0.972 116.832 115.700 0.266 0.000 2.508 68 S HA 0.379 4.848 4.470 -0.001 0.000 0.284 68 S C -2.370 172.355 174.600 0.209 0.000 1.192 68 S CA -1.163 57.163 58.200 0.209 0.000 1.070 68 S CB 1.352 64.673 63.200 0.202 0.000 1.004 68 S HN 0.350 nan 8.310 nan 0.000 0.493 69 P HA 0.170 nan 4.420 nan 0.000 0.268 69 P C 0.682 178.044 177.300 0.102 0.000 1.204 69 P CA 0.616 63.781 63.100 0.109 0.000 0.768 69 P CB 0.111 31.853 31.700 0.070 0.000 0.842 70 G N 1.060 109.919 108.800 0.098 0.000 2.198 70 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.257 70 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.257 70 G C -0.217 174.715 174.900 0.054 0.000 1.042 70 G CA -0.157 44.979 45.100 0.061 0.000 0.791 70 G HN 0.523 nan 8.290 nan 0.000 0.502 71 V N 0.037 120.012 119.914 0.102 0.000 2.680 71 V HA 0.474 4.594 4.120 -0.001 0.000 0.309 71 V C -0.349 175.725 176.094 -0.034 0.000 1.052 71 V CA -1.159 61.144 62.300 0.005 0.000 0.908 71 V CB 2.008 33.817 31.823 -0.024 0.000 1.001 71 V HN 0.224 nan 8.190 nan 0.000 0.431 72 D N 2.828 123.139 120.400 -0.148 0.000 2.348 72 D HA 0.367 5.006 4.640 -0.001 0.000 0.253 72 D C -0.888 175.239 176.300 -0.288 0.000 1.161 72 D CA 0.562 54.499 54.000 -0.105 0.000 0.876 72 D CB 0.649 41.403 40.800 -0.077 0.000 1.160 72 D HN 0.389 nan 8.370 nan 0.000 0.459 73 Y N 0.279 120.647 120.300 0.114 0.000 2.468 73 Y HA 0.336 4.886 4.550 -0.000 0.000 0.342 73 Y C 0.718 176.699 175.900 0.136 0.000 1.021 73 Y CA -0.747 57.438 58.100 0.142 0.000 1.079 73 Y CB 1.957 40.529 38.460 0.185 0.000 1.226 73 Y HN 0.040 nan 8.280 nan 0.000 0.460 74 T N 4.546 119.265 114.554 0.275 0.000 2.758 74 T HA 0.571 4.920 4.350 -0.001 0.000 0.285 74 T C -0.688 174.146 174.700 0.224 0.000 0.981 74 T CA -0.397 61.820 62.100 0.196 0.000 0.965 74 T CB 0.105 69.045 68.868 0.119 0.000 0.927 74 T HN 0.263 nan 8.240 nan 0.000 0.448 75 I N 3.085 123.760 120.570 0.174 0.000 2.378 75 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 75 I C 0.346 176.490 176.117 0.045 0.000 0.992 75 I CA -0.270 61.117 61.300 0.145 0.000 1.154 75 I CB 2.001 40.066 38.000 0.108 0.000 1.315 75 I HN 0.511 nan 8.210 nan 0.000 0.448 76 T N 5.203 119.763 114.554 0.011 0.000 2.841 76 T HA 0.646 4.995 4.350 -0.001 0.000 0.283 76 T C -0.600 173.980 174.700 -0.199 0.000 1.000 76 T CA -0.591 61.425 62.100 -0.140 0.000 0.977 76 T CB 1.898 70.662 68.868 -0.174 0.000 0.979 76 T HN 0.167 nan 8.240 nan 0.000 0.446 77 V N 3.667 123.382 119.914 -0.333 0.000 2.409 77 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 77 V C -1.292 174.610 176.094 -0.319 0.000 1.020 77 V CA -0.918 61.173 62.300 -0.347 0.000 0.848 77 V CB 0.749 32.224 31.823 -0.579 0.000 0.990 77 V HN 0.801 nan 8.190 nan 0.000 0.430 78 Y N 2.403 122.668 120.300 -0.058 0.000 2.387 78 Y HA 0.778 5.328 4.550 -0.001 0.000 0.336 78 Y C 0.448 176.391 175.900 0.071 0.000 1.067 78 Y CA -0.741 57.368 58.100 0.015 0.000 1.114 78 Y CB 1.906 40.429 38.460 0.105 0.000 1.208 78 Y HN 0.688 nan 8.280 nan 0.000 0.458 79 A N 2.506 125.411 122.820 0.142 0.000 2.331 79 A HA 0.709 5.029 4.320 -0.001 0.000 0.320 79 A C -1.910 175.594 177.584 -0.133 0.000 1.138 79 A CA -0.619 51.412 52.037 -0.010 0.000 0.790 79 A CB 0.451 19.437 19.000 -0.023 0.000 1.206 79 A HN 0.805 nan 8.150 nan 0.000 0.470 80 W N 1.644 122.640 121.300 -0.506 0.000 2.532 80 W HA 0.597 5.256 4.660 -0.001 0.000 0.321 80 W C 0.483 176.629 176.519 -0.621 0.000 1.037 80 W CA 0.176 57.120 57.345 -0.669 0.000 1.220 80 W CB 2.450 31.235 29.460 -1.125 0.000 1.361 80 W HN 1.016 nan 8.180 nan 0.000 0.468 81 G N 1.109 109.528 108.800 -0.636 0.000 3.013 81 G HA2 0.620 4.580 3.960 -0.001 0.000 0.278 81 G HA3 0.620 4.580 3.960 -0.001 0.000 0.278 81 G C -1.645 172.990 174.900 -0.441 0.000 1.353 81 G CA -0.716 44.119 45.100 -0.443 0.000 1.043 81 G HN 0.338 nan 8.290 nan 0.000 0.523 82 E N -0.180 120.065 120.200 0.076 0.000 2.210 82 E HA 0.375 4.725 4.350 -0.001 0.000 0.266 82 E C -0.829 176.048 176.600 0.462 0.000 0.883 82 E CA -0.747 55.785 56.400 0.220 0.000 0.761 82 E CB 1.590 31.321 29.700 0.052 0.000 1.156 82 E HN 0.553 nan 8.360 nan 0.000 0.412 83 D N 1.661 122.343 120.400 0.470 0.000 2.478 83 D HA 0.030 4.669 4.640 -0.001 0.000 0.269 83 D C 0.897 177.295 176.300 0.164 0.000 1.232 83 D CA -0.175 53.986 54.000 0.269 0.000 1.059 83 D CB 0.546 41.385 40.800 0.064 0.000 1.104 83 D HN 0.315 nan 8.370 nan 0.000 0.566 84 S N -1.472 114.282 115.700 0.090 0.000 2.447 84 S HA -0.027 4.443 4.470 -0.001 0.000 0.233 84 S C 1.751 176.397 174.600 0.078 0.000 1.006 84 S CA 0.418 58.662 58.200 0.073 0.000 0.957 84 S CB -0.627 62.598 63.200 0.042 0.000 0.773 84 S HN 0.657 nan 8.310 nan 0.000 0.507 85 A N 0.896 123.784 122.820 0.113 0.000 2.251 85 A HA 0.580 4.899 4.320 -0.001 0.000 0.209 85 A C 1.623 179.274 177.584 0.112 0.000 1.187 85 A CA 0.310 52.438 52.037 0.152 0.000 0.823 85 A CB -1.083 18.060 19.000 0.239 0.000 0.846 85 A HN 1.373 nan 8.150 nan 0.000 0.486 86 G N -1.951 106.884 108.800 0.059 0.000 2.160 86 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 86 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 86 G C -0.222 174.564 174.900 -0.189 0.000 1.022 86 G CA 0.405 45.461 45.100 -0.073 0.000 0.741 86 G HN 0.471 nan 8.290 nan 0.000 0.508 87 Y N -0.435 119.906 120.300 0.069 0.000 2.409 87 Y HA 0.682 5.231 4.550 -0.001 0.000 0.339 87 Y C 0.880 176.883 175.900 0.172 0.000 1.033 87 Y CA -1.380 56.775 58.100 0.091 0.000 1.094 87 Y CB 1.204 39.716 38.460 0.086 0.000 1.210 87 Y HN 0.091 nan 8.280 nan 0.000 0.456 88 M N 4.432 124.227 119.600 0.325 0.000 2.243 88 M HA 0.230 4.709 4.480 -0.001 0.000 0.341 88 M C -0.631 175.933 176.300 0.439 0.000 1.130 88 M CA 0.033 55.520 55.300 0.311 0.000 1.162 88 M CB -0.474 32.309 32.600 0.304 0.000 1.497 88 M HN 0.666 nan 8.290 nan 0.000 0.456 89 F N 0.199 120.248 119.950 0.166 0.000 2.662 89 F HA 0.784 5.310 4.527 -0.001 0.000 0.312 89 F C -1.336 174.087 175.800 -0.629 0.000 1.113 89 F CA -1.357 56.543 58.000 -0.166 0.000 0.951 89 F CB 1.709 40.571 39.000 -0.229 0.000 1.344 89 F HN 0.503 nan 8.300 nan 0.000 0.462 90 M N 2.952 122.043 119.600 -0.848 0.000 2.311 90 M HA 0.486 4.965 4.480 -0.001 0.000 0.325 90 M C -1.731 174.254 176.300 -0.524 0.000 1.061 90 M CA -0.586 53.969 55.300 -1.242 0.000 0.957 90 M CB 1.502 33.132 32.600 -1.616 0.000 1.646 90 M HN 0.813 nan 8.290 nan 0.000 0.434 91 Y N 1.108 121.215 120.300 -0.321 0.000 2.281 91 Y HA 0.198 4.748 4.550 -0.001 0.000 0.337 91 Y C 0.954 176.792 175.900 -0.103 0.000 1.304 91 Y CA 0.266 58.309 58.100 -0.095 0.000 1.465 91 Y CB 0.805 39.228 38.460 -0.063 0.000 1.350 91 Y HN 0.592 nan 8.280 nan 0.000 0.575 92 S N 3.787 119.567 115.700 0.132 0.000 2.533 92 S HA 0.192 4.662 4.470 -0.001 0.000 0.282 92 S C -2.316 172.281 174.600 -0.005 0.000 1.304 92 S CA -1.349 56.877 58.200 0.043 0.000 1.063 92 S CB 0.026 63.247 63.200 0.036 0.000 0.881 92 S HN 0.326 nan 8.310 nan 0.000 0.493 93 P HA 0.430 nan 4.420 nan 0.000 0.281 93 P C -0.759 176.410 177.300 -0.218 0.000 1.281 93 P CA -0.725 62.220 63.100 -0.257 0.000 0.811 93 P CB 0.779 32.070 31.700 -0.682 0.000 1.154 94 I N 0.214 120.637 120.570 -0.245 0.000 2.530 94 I HA 0.449 4.618 4.170 -0.001 0.000 0.297 94 I C -0.548 175.465 176.117 -0.173 0.000 1.011 94 I CA -0.419 60.787 61.300 -0.158 0.000 1.107 94 I CB 1.745 39.680 38.000 -0.107 0.000 1.285 94 I HN 0.514 nan 8.210 nan 0.000 0.436 95 S N 7.400 123.040 115.700 -0.101 0.000 2.595 95 S HA 0.744 5.213 4.470 -0.001 0.000 0.281 95 S C -0.962 173.632 174.600 -0.009 0.000 1.117 95 S CA -0.724 57.436 58.200 -0.067 0.000 0.873 95 S CB 2.055 65.218 63.200 -0.063 0.000 1.108 95 S HN 0.723 nan 8.310 nan 0.000 0.477 96 I N 0.969 121.556 120.570 0.028 0.000 2.894 96 I HA 0.524 4.693 4.170 -0.001 0.000 0.302 96 I C -1.853 174.331 176.117 0.112 0.000 1.188 96 I CA -0.824 60.517 61.300 0.069 0.000 1.014 96 I CB 2.188 40.236 38.000 0.080 0.000 1.242 96 I HN 0.731 nan 8.210 nan 0.000 0.430 97 N N 4.891 123.667 118.700 0.128 0.000 2.405 97 N HA 0.484 5.223 4.740 -0.001 0.000 0.299 97 N C -1.810 173.840 175.510 0.232 0.000 1.075 97 N CA -0.218 52.925 53.050 0.154 0.000 0.884 97 N CB 1.795 40.335 38.487 0.088 0.000 1.194 97 N HN 0.519 nan 8.380 nan 0.000 0.491 98 Y N -0.165 120.200 120.300 0.107 0.000 2.521 98 Y HA 0.291 4.842 4.550 0.002 0.000 0.332 98 Y C -0.877 175.112 175.900 0.149 0.000 1.121 98 Y CA -0.911 57.252 58.100 0.105 0.000 1.037 98 Y CB 1.571 40.088 38.460 0.095 0.000 1.330 98 Y HN 0.398 nan 8.280 nan 0.000 0.452 99 R N 3.703 124.062 120.500 -0.234 0.000 2.294 99 R HA 0.443 4.782 4.340 -0.001 0.000 0.319 99 R C -0.472 175.856 176.300 0.048 0.000 0.984 99 R CA -0.286 55.784 56.100 -0.049 0.000 0.861 99 R CB 0.875 31.090 30.300 -0.141 0.000 1.104 99 R HN 0.827 nan 8.270 nan 0.000 0.451 100 T N 0.484 115.190 114.554 0.254 0.000 2.856 100 T HA 0.307 4.657 4.350 -0.001 0.000 0.306 100 T C 0.276 175.062 174.700 0.144 0.000 1.062 100 T CA -0.460 61.789 62.100 0.249 0.000 1.083 100 T CB 0.393 69.399 68.868 0.230 0.000 0.984 100 T HN 0.870 nan 8.240 nan 0.000 0.542 101 C N 0.000 119.384 119.300 0.140 0.000 2.653 101 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 101 C CA 0.000 59.073 59.018 0.091 0.000 1.963 101 C CB 0.000 27.774 27.740 0.057 0.000 2.134 101 C HN 0.000 nan 8.230 nan 0.000 0.568