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 3f9p_1_A DATA FIRST_RESID 0 DATA SEQUENCE TcPEQDKYRT ITGMcNNRRS PTLGASNRAF VRWLPAEYED GFSLPYGWTP DATA SEQUENCE GVKRNGFPVA LARAVSNEIV RFPTDQLTPD QERSLMFMQW GQLLDHDLDF DATA SEQUENCE TPEPAAR 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.703 174.700 0.004 0.000 1.109 0 T CA 0.000 62.103 62.100 0.005 0.000 1.349 0 T CB 0.000 68.870 68.868 0.004 0.000 0.612 1 c N 4.371 122.974 118.600 0.005 0.000 2.459 1 c HA 0.681 5.251 4.570 -0.000 0.000 0.374 1 c C -1.677 172.417 174.090 0.006 0.000 1.241 1 c CA -0.957 55.376 56.329 0.006 0.000 2.352 1 c CB 0.551 43.065 42.510 0.007 0.000 2.490 1 c HN 0.653 nan 8.230 nan 0.000 0.583 2 P HA 0.093 nan 4.420 nan 0.000 0.265 2 P C 0.475 177.776 177.300 0.003 0.000 1.193 2 P CA 0.330 63.434 63.100 0.006 0.000 0.765 2 P CB 0.431 32.136 31.700 0.009 0.000 0.823 3 E N 1.324 121.525 120.200 0.001 0.000 2.204 3 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 3 E C 0.437 177.033 176.600 -0.005 0.000 0.989 3 E CA 0.934 57.333 56.400 -0.001 0.000 0.824 3 E CB 0.273 29.972 29.700 -0.001 0.000 0.756 3 E HN 0.440 nan 8.360 nan 0.000 0.477 4 Q N 0.625 120.421 119.800 -0.008 0.000 2.285 4 Q HA 0.191 4.531 4.340 -0.000 0.000 0.269 4 Q C -2.007 173.981 176.000 -0.020 0.000 1.030 4 Q CA -0.798 54.995 55.803 -0.016 0.000 0.788 4 Q CB 1.506 30.233 28.738 -0.019 0.000 1.266 4 Q HN 0.027 nan 8.270 nan 0.000 0.438 5 D N 1.488 121.870 120.400 -0.030 0.000 2.477 5 D HA 0.322 4.962 4.640 -0.000 0.000 0.234 5 D C -0.122 176.116 176.300 -0.102 0.000 1.048 5 D CA -0.772 53.204 54.000 -0.039 0.000 0.959 5 D CB 1.697 42.492 40.800 -0.008 0.000 1.408 5 D HN 0.404 nan 8.370 nan 0.000 0.496 6 K N -1.130 119.161 120.400 -0.182 0.000 2.399 6 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 6 K C -0.573 175.658 176.600 -0.615 0.000 1.117 6 K CA 0.123 56.138 56.287 -0.455 0.000 0.965 6 K CB 0.396 32.498 32.500 -0.665 0.000 0.983 6 K HN 0.432 nan 8.250 nan 0.000 0.531 7 Y N 0.200 120.504 120.300 0.008 0.000 2.633 7 Y HA 0.441 4.991 4.550 -0.000 0.000 0.339 7 Y C -0.273 175.632 175.900 0.008 0.000 1.045 7 Y CA -1.292 56.813 58.100 0.008 0.000 1.098 7 Y CB 0.883 39.347 38.460 0.007 0.000 1.296 7 Y HN -0.319 nan 8.280 nan 0.000 0.494 8 R N 0.414 121.029 120.500 0.192 0.000 2.594 8 R HA 0.325 4.665 4.340 -0.000 0.000 0.272 8 R C -0.122 176.231 176.300 0.087 0.000 1.074 8 R CA -0.296 55.866 56.100 0.104 0.000 1.105 8 R CB 0.427 30.774 30.300 0.079 0.000 1.008 8 R HN 0.771 nan 8.270 nan 0.000 0.472 9 T N -0.524 114.064 114.554 0.057 0.000 2.868 9 T HA 0.143 4.493 4.350 -0.000 0.000 0.292 9 T C 1.604 176.319 174.700 0.025 0.000 1.028 9 T CA -0.871 61.252 62.100 0.038 0.000 1.059 9 T CB 0.684 69.569 68.868 0.028 0.000 0.991 9 T HN 0.290 nan 8.240 nan 0.000 0.531 10 I N 2.037 122.615 120.570 0.014 0.000 2.252 10 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 10 I C 2.936 179.054 176.117 0.002 0.000 1.102 10 I CA 1.917 63.219 61.300 0.004 0.000 1.385 10 I CB -1.907 36.090 38.000 -0.005 0.000 1.064 10 I HN 0.961 nan 8.210 nan 0.000 0.414 11 T N -1.492 113.063 114.554 0.001 0.000 2.962 11 T HA 0.065 4.415 4.350 -0.000 0.000 0.270 11 T C 1.672 176.371 174.700 -0.001 0.000 1.088 11 T CA 1.117 63.215 62.100 -0.003 0.000 1.127 11 T CB -0.216 68.649 68.868 -0.005 0.000 0.883 11 T HN 0.513 nan 8.240 nan 0.000 0.493 12 G N 0.617 109.422 108.800 0.007 0.000 2.176 12 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 12 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 12 G C -0.055 174.851 174.900 0.011 0.000 0.986 12 G CA 0.046 45.153 45.100 0.011 0.000 0.643 12 G HN 0.670 nan 8.290 nan 0.000 0.522 13 M N 0.362 119.967 119.600 0.008 0.000 2.245 13 M HA 0.486 4.966 4.480 -0.000 0.000 0.344 13 M C 1.614 177.922 176.300 0.013 0.000 1.170 13 M CA 1.465 56.770 55.300 0.008 0.000 1.135 13 M CB 0.143 32.745 32.600 0.005 0.000 1.574 13 M HN 0.901 nan 8.290 nan 0.000 0.452 14 c N 2.200 120.807 118.600 0.012 0.000 5.102 14 c HA -0.179 4.391 4.570 -0.000 0.000 0.236 14 c C 2.022 176.121 174.090 0.015 0.000 1.316 14 c CA 0.563 56.900 56.329 0.013 0.000 1.394 14 c CB -3.076 39.442 42.510 0.013 0.000 1.902 14 c HN 1.042 nan 8.230 nan 0.000 0.644 15 N N 1.644 120.355 118.700 0.018 0.000 2.120 15 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 15 N C 0.406 175.927 175.510 0.019 0.000 1.024 15 N CA 1.376 54.438 53.050 0.020 0.000 0.852 15 N CB -0.076 38.425 38.487 0.024 0.000 1.003 15 N HN 0.812 nan 8.380 nan 0.000 0.424 16 N N 0.546 119.257 118.700 0.019 0.000 2.444 16 N HA 0.102 4.842 4.740 -0.000 0.000 0.262 16 N C 0.457 175.975 175.510 0.014 0.000 0.974 16 N CA -0.229 52.831 53.050 0.018 0.000 0.933 16 N CB 1.240 39.740 38.487 0.022 0.000 1.137 16 N HN -0.042 nan 8.380 nan 0.000 0.498 17 R N 2.384 122.892 120.500 0.012 0.000 2.075 17 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 17 R C 1.868 178.174 176.300 0.010 0.000 1.126 17 R CA 1.538 57.644 56.100 0.010 0.000 0.963 17 R CB 0.039 30.343 30.300 0.008 0.000 0.858 17 R HN 0.581 nan 8.270 nan 0.000 0.435 18 R N -1.352 119.155 120.500 0.011 0.000 2.090 18 R HA 0.082 4.422 4.340 -0.000 0.000 0.228 18 R C 0.348 176.655 176.300 0.012 0.000 1.110 18 R CA 1.082 57.188 56.100 0.011 0.000 0.973 18 R CB 0.090 30.398 30.300 0.013 0.000 0.869 18 R HN -0.036 nan 8.270 nan 0.000 0.440 19 S N 0.551 116.259 115.700 0.013 0.000 2.389 19 S HA 0.252 4.722 4.470 -0.000 0.000 0.201 19 S C -2.155 172.452 174.600 0.012 0.000 1.422 19 S CA -1.526 56.681 58.200 0.013 0.000 1.216 19 S CB 1.255 64.465 63.200 0.017 0.000 1.130 19 S HN -0.039 nan 8.310 nan 0.000 0.465 20 P HA -0.012 nan 4.420 nan 0.000 0.234 20 P C 1.166 178.469 177.300 0.005 0.000 1.167 20 P CA 0.783 63.888 63.100 0.008 0.000 0.763 20 P CB -0.351 31.353 31.700 0.006 0.000 0.835 21 T N -3.694 110.862 114.554 0.002 0.000 3.081 21 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 21 T C 0.888 175.585 174.700 -0.004 0.000 1.100 21 T CA -0.165 61.932 62.100 -0.004 0.000 1.038 21 T CB -0.590 68.272 68.868 -0.009 0.000 0.962 21 T HN -0.019 nan 8.240 nan 0.000 0.516 22 L N 2.138 123.365 121.223 0.006 0.000 2.433 22 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 22 L C 1.630 178.508 176.870 0.014 0.000 1.128 22 L CA 0.729 55.577 54.840 0.013 0.000 0.875 22 L CB 0.092 42.167 42.059 0.026 0.000 1.171 22 L HN 0.568 nan 8.230 nan 0.000 0.463 23 G N 2.295 111.100 108.800 0.008 0.000 2.217 23 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 23 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 23 G C 0.438 175.336 174.900 -0.003 0.000 0.990 23 G CA -0.008 45.099 45.100 0.010 0.000 0.627 23 G HN 0.891 nan 8.290 nan 0.000 0.522 24 A N 0.554 123.367 122.820 -0.012 0.000 2.386 24 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 24 A C 1.127 178.689 177.584 -0.038 0.000 1.082 24 A CA 0.986 53.012 52.037 -0.018 0.000 0.789 24 A CB 0.297 19.287 19.000 -0.015 0.000 1.025 24 A HN 1.972 nan 8.150 nan 0.000 0.490 25 S N 1.572 117.252 115.700 -0.033 0.000 2.584 25 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 25 S C 0.346 174.911 174.600 -0.059 0.000 1.346 25 S CA -0.051 58.123 58.200 -0.044 0.000 1.018 25 S CB 0.175 63.360 63.200 -0.024 0.000 0.899 25 S HN 0.818 nan 8.310 nan 0.000 0.542 26 N N 0.872 119.526 118.700 -0.077 0.000 2.740 26 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 26 N C -0.830 174.618 175.510 -0.104 0.000 1.062 26 N CA 0.798 53.798 53.050 -0.084 0.000 0.704 26 N CB -0.833 37.626 38.487 -0.047 0.000 0.968 26 N HN 0.608 nan 8.380 nan 0.000 0.547 27 R N -0.359 120.050 120.500 -0.152 0.000 2.888 27 R HA 0.738 5.078 4.340 -0.000 0.000 0.266 27 R C 0.127 176.284 176.300 -0.238 0.000 1.020 27 R CA -0.552 55.460 56.100 -0.147 0.000 0.963 27 R CB 0.852 31.089 30.300 -0.106 0.000 1.197 27 R HN 0.139 nan 8.270 nan 0.000 0.481 28 A N 1.444 124.163 122.820 -0.168 0.000 2.445 28 A HA 0.350 4.670 4.320 -0.000 0.000 0.242 28 A C -0.270 177.206 177.584 -0.180 0.000 1.075 28 A CA -0.083 51.856 52.037 -0.164 0.000 0.777 28 A CB -0.204 18.766 19.000 -0.049 0.000 1.013 28 A HN 0.495 nan 8.150 nan 0.000 0.493 29 F N 0.973 120.891 119.950 -0.053 0.000 2.553 29 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 29 F C 0.988 176.737 175.800 -0.084 0.000 1.142 29 F CA 0.472 58.421 58.000 -0.084 0.000 1.322 29 F CB 0.719 39.653 39.000 -0.111 0.000 1.126 29 F HN 0.364 nan 8.300 nan 0.000 0.599 30 V N 4.747 124.721 119.914 0.100 0.000 2.732 30 V HA 0.328 4.448 4.120 -0.000 0.000 0.297 30 V C -0.085 175.959 176.094 -0.082 0.000 1.060 30 V CA -0.662 61.647 62.300 0.014 0.000 1.038 30 V CB 0.884 32.719 31.823 0.020 0.000 1.003 30 V HN 0.563 nan 8.190 nan 0.000 0.481 31 R N 5.065 125.556 120.500 -0.015 0.000 2.393 31 R HA 0.232 4.572 4.340 -0.000 0.000 0.310 31 R C -0.042 176.332 176.300 0.124 0.000 0.968 31 R CA -0.412 55.678 56.100 -0.016 0.000 0.867 31 R CB 1.317 31.643 30.300 0.043 0.000 1.124 31 R HN 0.832 nan 8.270 nan 0.000 0.450 32 W N 2.002 123.311 121.300 0.015 0.000 2.812 32 W HA 0.236 4.896 4.660 -0.001 0.000 0.263 32 W C 0.351 176.874 176.519 0.006 0.000 1.284 32 W CA 0.146 57.497 57.345 0.010 0.000 1.430 32 W CB 0.092 29.553 29.460 0.003 0.000 1.088 32 W HN 0.261 nan 8.180 nan 0.000 0.623 33 L N 0.212 121.555 121.223 0.201 0.000 2.393 33 L HA 0.383 4.722 4.340 -0.000 0.000 0.260 33 L C -2.144 174.771 176.870 0.075 0.000 1.002 33 L CA -2.021 52.889 54.840 0.116 0.000 0.818 33 L CB 1.871 43.983 42.059 0.090 0.000 1.369 33 L HN -0.497 nan 8.230 nan 0.000 0.412 34 P HA 0.146 nan 4.420 nan 0.000 0.268 34 P C -0.691 176.630 177.300 0.034 0.000 1.205 34 P CA -0.244 62.891 63.100 0.058 0.000 0.771 34 P CB 0.652 32.388 31.700 0.061 0.000 0.858 35 A N 2.797 125.637 122.820 0.034 0.000 2.425 35 A HA 0.157 4.477 4.320 -0.000 0.000 0.249 35 A C 0.076 177.622 177.584 -0.062 0.000 1.084 35 A CA -0.183 51.823 52.037 -0.051 0.000 0.781 35 A CB -0.070 18.924 19.000 -0.010 0.000 1.019 35 A HN 0.574 nan 8.150 nan 0.000 0.490 36 E N 0.991 121.083 120.200 -0.181 0.000 2.102 36 E HA 0.444 4.794 4.350 -0.000 0.000 0.263 36 E C -1.684 174.823 176.600 -0.154 0.000 0.894 36 E CA 0.008 56.386 56.400 -0.035 0.000 0.746 36 E CB 1.089 30.832 29.700 0.071 0.000 1.129 36 E HN 0.634 nan 8.360 nan 0.000 0.416 37 Y N 0.554 120.861 120.300 0.012 0.000 2.598 37 Y HA 0.127 4.676 4.550 -0.001 0.000 0.340 37 Y C 1.512 177.078 175.900 -0.558 0.000 1.038 37 Y CA -0.822 57.128 58.100 -0.250 0.000 1.100 37 Y CB 1.367 39.681 38.460 -0.243 0.000 1.281 37 Y HN 0.484 nan 8.280 nan 0.000 0.488 38 E N 0.454 120.273 120.200 -0.634 0.000 2.051 38 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 38 E C 0.783 177.204 176.600 -0.299 0.000 0.991 38 E CA 1.945 57.932 56.400 -0.689 0.000 0.799 38 E CB 0.095 29.515 29.700 -0.466 0.000 0.748 38 E HN 0.839 nan 8.360 nan 0.000 0.449 39 D N -2.160 118.065 120.400 -0.292 0.000 2.350 39 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 39 D C 1.268 177.519 176.300 -0.080 0.000 1.031 39 D CA 0.887 54.752 54.000 -0.226 0.000 0.861 39 D CB 0.711 41.259 40.800 -0.420 0.000 0.926 39 D HN 0.372 nan 8.370 nan 0.000 0.520 40 G N 0.368 109.145 108.800 -0.038 0.000 2.284 40 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 40 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 40 G C 0.658 175.707 174.900 0.248 0.000 1.009 40 G CA 0.246 45.434 45.100 0.146 0.000 0.625 40 G HN 0.472 nan 8.290 nan 0.000 0.501 41 F N -1.709 118.222 119.950 -0.032 0.000 2.815 41 F HA 0.682 5.208 4.527 -0.001 0.000 0.328 41 F C 1.569 177.058 175.800 -0.517 0.000 0.982 41 F CA 1.086 59.014 58.000 -0.120 0.000 1.154 41 F CB 0.084 39.021 39.000 -0.104 0.000 0.980 41 F HN 0.290 nan 8.300 nan 0.000 0.603 42 S N 0.007 114.947 115.700 -1.266 0.000 3.325 42 S HA 0.446 4.916 4.470 -0.000 0.000 0.254 42 S C 0.168 174.072 174.600 -1.159 0.000 1.084 42 S CA -0.199 57.256 58.200 -1.241 0.000 0.786 42 S CB -0.435 62.173 63.200 -0.986 0.000 0.849 42 S HN 0.114 nan 8.310 nan 0.000 0.483 43 L N 4.433 125.117 121.223 -0.899 0.000 2.410 43 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 43 L C -2.225 174.486 176.870 -0.266 0.000 1.144 43 L CA -1.784 52.635 54.840 -0.702 0.000 0.863 43 L CB 0.601 42.236 42.059 -0.706 0.000 1.140 43 L HN 0.291 nan 8.230 nan 0.000 0.463 44 P HA 0.012 nan 4.420 nan 0.000 0.274 44 P C -1.064 176.279 177.300 0.071 0.000 1.237 44 P CA -0.271 62.907 63.100 0.131 0.000 0.793 44 P CB 0.447 32.255 31.700 0.179 0.000 0.977 45 Y N 0.185 120.558 120.300 0.122 0.000 2.442 45 Y HA 0.326 4.875 4.550 -0.002 0.000 0.330 45 Y C 1.961 177.935 175.900 0.124 0.000 1.129 45 Y CA 1.914 60.078 58.100 0.106 0.000 1.365 45 Y CB 0.024 38.516 38.460 0.055 0.000 1.233 45 Y HN 0.791 nan 8.280 nan 0.000 0.529 46 G N 2.566 111.539 108.800 0.288 0.000 2.179 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 46 G C 0.911 175.917 174.900 0.176 0.000 0.990 46 G CA 0.187 45.403 45.100 0.194 0.000 0.646 46 G HN 0.804 nan 8.290 nan 0.000 0.517 47 W N 1.408 122.720 121.300 0.020 0.000 2.444 47 W HA 0.146 4.805 4.660 -0.002 0.000 0.308 47 W C 0.214 176.726 176.519 -0.011 0.000 1.183 47 W CA 1.854 59.193 57.345 -0.011 0.000 1.340 47 W CB -0.094 29.337 29.460 -0.047 0.000 1.138 47 W HN 0.194 nan 8.180 nan 0.000 0.510 48 T N 3.195 117.876 114.554 0.212 0.000 2.767 48 T HA 0.273 4.623 4.350 -0.000 0.000 0.288 48 T C -2.465 172.268 174.700 0.054 0.000 0.963 48 T CA -1.106 61.054 62.100 0.100 0.000 1.019 48 T CB 1.358 70.316 68.868 0.150 0.000 0.923 48 T HN -0.163 nan 8.240 nan 0.000 0.468 49 P HA 0.313 nan 4.420 nan 0.000 0.268 49 P C 1.126 178.443 177.300 0.029 0.000 1.204 49 P CA 0.561 63.666 63.100 0.009 0.000 0.768 49 P CB 0.468 32.157 31.700 -0.017 0.000 0.842 50 G N 1.402 110.225 108.800 0.038 0.000 2.268 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.240 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.240 50 G C 0.065 174.997 174.900 0.054 0.000 1.010 50 G CA -0.126 44.997 45.100 0.038 0.000 0.618 50 G HN 0.539 nan 8.290 nan 0.000 0.516 51 V N 2.248 122.207 119.914 0.076 0.000 2.415 51 V HA 0.378 4.498 4.120 -0.000 0.000 0.267 51 V C 0.783 176.962 176.094 0.141 0.000 1.042 51 V CA 0.210 62.571 62.300 0.102 0.000 1.000 51 V CB 0.994 32.884 31.823 0.111 0.000 1.015 51 V HN 0.375 nan 8.190 nan 0.000 0.478 52 K N 4.134 124.604 120.400 0.116 0.000 2.185 52 K HA 0.413 4.733 4.320 -0.000 0.000 0.271 52 K C 0.207 176.897 176.600 0.150 0.000 1.013 52 K CA -0.410 55.942 56.287 0.108 0.000 0.943 52 K CB 0.843 33.367 32.500 0.039 0.000 0.998 52 K HN 0.575 nan 8.250 nan 0.000 0.468 53 R N 2.365 122.905 120.500 0.067 0.000 2.229 53 R HA 0.075 4.415 4.340 -0.000 0.000 0.328 53 R C -0.506 175.770 176.300 -0.040 0.000 1.009 53 R CA 0.074 56.089 56.100 -0.141 0.000 0.864 53 R CB -0.043 29.921 30.300 -0.561 0.000 1.085 53 R HN 0.847 nan 8.270 nan 0.000 0.453 54 N N 2.991 121.686 118.700 -0.008 0.000 2.721 54 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 54 N C 0.356 175.918 175.510 0.086 0.000 1.072 54 N CA 0.891 53.968 53.050 0.046 0.000 0.710 54 N CB -0.622 37.886 38.487 0.035 0.000 0.993 54 N HN 1.071 nan 8.380 nan 0.000 0.547 55 G N -2.210 106.587 108.800 -0.004 0.000 2.157 55 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 55 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 55 G C -0.164 174.447 174.900 -0.482 0.000 0.979 55 G CA 0.353 45.329 45.100 -0.205 0.000 0.650 55 G HN 0.378 nan 8.290 nan 0.000 0.529 56 F N 1.213 121.154 119.950 -0.014 0.000 2.578 56 F HA 0.559 5.090 4.527 0.007 0.000 0.311 56 F C -2.053 173.740 175.800 -0.010 0.000 1.094 56 F CA -2.332 55.659 58.000 -0.014 0.000 0.923 56 F CB 2.405 41.390 39.000 -0.026 0.000 1.230 56 F HN -0.174 nan 8.300 nan 0.000 0.450 57 P HA 0.036 nan 4.420 nan 0.000 0.266 57 P C -0.535 176.825 177.300 0.100 0.000 1.195 57 P CA 0.030 63.197 63.100 0.112 0.000 0.768 57 P CB 0.824 32.579 31.700 0.091 0.000 0.838 58 V N 2.968 122.933 119.914 0.085 0.000 2.508 58 V HA 0.252 4.372 4.120 -0.000 0.000 0.281 58 V C 1.092 177.219 176.094 0.055 0.000 1.041 58 V CA -0.284 62.057 62.300 0.068 0.000 1.016 58 V CB 0.148 32.037 31.823 0.110 0.000 0.984 58 V HN 0.697 nan 8.190 nan 0.000 0.478 59 A N 5.798 128.639 122.820 0.035 0.000 2.354 59 A HA 0.637 4.957 4.320 -0.000 0.000 0.269 59 A C -0.351 177.251 177.584 0.029 0.000 1.109 59 A CA -0.526 51.527 52.037 0.027 0.000 0.800 59 A CB 0.157 19.164 19.000 0.012 0.000 1.045 59 A HN 0.709 nan 8.150 nan 0.000 0.489 60 L N 2.015 123.253 121.223 0.025 0.000 2.455 60 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 60 L C 1.761 178.643 176.870 0.020 0.000 1.174 60 L CA 1.094 55.948 54.840 0.023 0.000 0.869 60 L CB 0.441 42.509 42.059 0.016 0.000 1.130 60 L HN 0.878 nan 8.230 nan 0.000 0.474 61 A N 3.651 126.485 122.820 0.024 0.000 1.940 61 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 61 A C 2.294 179.888 177.584 0.018 0.000 1.176 61 A CA 1.747 53.797 52.037 0.021 0.000 0.631 61 A CB -0.393 18.623 19.000 0.025 0.000 0.814 61 A HN 0.814 nan 8.150 nan 0.000 0.446 62 R N 0.111 120.620 120.500 0.016 0.000 2.092 62 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 62 R C 2.101 178.409 176.300 0.014 0.000 1.119 62 R CA 1.836 57.944 56.100 0.014 0.000 0.970 62 R CB -0.812 29.494 30.300 0.011 0.000 0.864 62 R HN 0.363 nan 8.270 nan 0.000 0.440 63 A N -0.141 122.687 122.820 0.013 0.000 1.902 63 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 63 A C 2.261 179.853 177.584 0.013 0.000 1.181 63 A CA 1.679 53.723 52.037 0.012 0.000 0.623 63 A CB -0.625 18.382 19.000 0.011 0.000 0.818 63 A HN 0.184 nan 8.150 nan 0.000 0.443 64 V N -0.444 119.477 119.914 0.012 0.000 2.427 64 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 64 V C 2.754 178.858 176.094 0.017 0.000 1.051 64 V CA 2.211 64.518 62.300 0.010 0.000 1.048 64 V CB -0.784 31.043 31.823 0.006 0.000 0.666 64 V HN 0.646 nan 8.190 nan 0.000 0.456 65 S N 0.368 116.080 115.700 0.020 0.000 2.382 65 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 65 S C 1.906 176.525 174.600 0.032 0.000 1.027 65 S CA 1.638 59.855 58.200 0.028 0.000 0.991 65 S CB -0.406 62.810 63.200 0.027 0.000 0.823 65 S HN 0.654 nan 8.310 nan 0.000 0.469 66 N N 1.128 119.842 118.700 0.024 0.000 2.216 66 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 66 N C 1.596 177.123 175.510 0.028 0.000 1.017 66 N CA 1.048 54.112 53.050 0.023 0.000 0.861 66 N CB -0.299 38.197 38.487 0.015 0.000 0.986 66 N HN 0.478 nan 8.380 nan 0.000 0.428 67 E N -0.076 120.138 120.200 0.024 0.000 2.340 67 E HA 0.164 4.514 4.350 -0.000 0.000 0.194 67 E C 1.709 178.324 176.600 0.026 0.000 0.996 67 E CA 0.265 56.678 56.400 0.022 0.000 0.869 67 E CB 0.585 30.293 29.700 0.013 0.000 0.835 67 E HN 0.409 nan 8.360 nan 0.000 0.493 68 I N -0.741 119.846 120.570 0.029 0.000 3.673 68 I HA -0.051 4.119 4.170 -0.000 0.000 0.281 68 I C 1.978 178.123 176.117 0.046 0.000 1.182 68 I CA 0.220 61.536 61.300 0.027 0.000 1.391 68 I CB 0.355 38.362 38.000 0.011 0.000 1.383 68 I HN -0.177 nan 8.210 nan 0.000 0.456 69 V N 0.804 120.754 119.914 0.060 0.000 2.488 69 V HA -0.035 4.085 4.120 -0.000 0.000 0.246 69 V C 1.464 177.666 176.094 0.180 0.000 1.046 69 V CA 0.693 63.050 62.300 0.094 0.000 1.053 69 V CB -0.611 31.259 31.823 0.078 0.000 0.679 69 V HN 0.269 nan 8.190 nan 0.000 0.458 70 R N 1.110 121.694 120.500 0.140 0.000 2.489 70 R HA 0.277 4.617 4.340 -0.000 0.000 0.287 70 R C -0.816 175.630 176.300 0.245 0.000 1.053 70 R CA 0.078 56.265 56.100 0.144 0.000 1.036 70 R CB 0.299 30.636 30.300 0.061 0.000 0.966 70 R HN 0.395 nan 8.270 nan 0.000 0.432 71 F N 2.347 122.300 119.950 0.006 0.000 2.654 71 F HA 0.538 5.065 4.527 -0.000 0.000 0.308 71 F C -2.815 172.988 175.800 0.006 0.000 1.108 71 F CA -2.951 55.053 58.000 0.005 0.000 0.957 71 F CB 0.446 39.450 39.000 0.006 0.000 1.309 71 F HN 0.396 nan 8.300 nan 0.000 0.446 72 P HA 0.253 nan 4.420 nan 0.000 0.267 72 P C 0.550 177.672 177.300 -0.297 0.000 1.205 72 P CA -0.105 62.903 63.100 -0.154 0.000 0.765 72 P CB 1.116 32.816 31.700 -0.000 0.000 0.828 73 T N 0.487 114.844 114.554 -0.330 0.000 2.746 73 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 73 T C 1.180 175.841 174.700 -0.065 0.000 1.039 73 T CA 1.723 63.651 62.100 -0.287 0.000 1.142 73 T CB -0.528 68.221 68.868 -0.199 0.000 0.866 73 T HN 0.620 nan 8.240 nan 0.000 0.444 74 D N 1.248 121.630 120.400 -0.029 0.000 2.392 74 D HA -0.102 4.538 4.640 -0.000 0.000 0.228 74 D C 1.582 177.919 176.300 0.062 0.000 1.003 74 D CA 0.495 54.506 54.000 0.018 0.000 0.917 74 D CB -0.298 40.506 40.800 0.006 0.000 0.890 74 D HN 0.314 nan 8.370 nan 0.000 0.532 75 Q N 0.080 119.947 119.800 0.112 0.000 2.360 75 Q HA 0.167 4.507 4.340 -0.000 0.000 0.202 75 Q C 0.791 176.918 176.000 0.212 0.000 0.915 75 Q CA -0.386 55.512 55.803 0.159 0.000 0.943 75 Q CB 0.701 29.559 28.738 0.200 0.000 1.064 75 Q HN 0.410 nan 8.270 nan 0.000 0.511 76 L N 1.989 123.366 121.223 0.256 0.000 2.540 76 L HA -0.001 4.339 4.340 -0.000 0.000 0.276 76 L C -0.459 176.479 176.870 0.113 0.000 1.212 76 L CA 0.655 55.651 54.840 0.259 0.000 0.893 76 L CB 0.668 42.870 42.059 0.238 0.000 1.138 76 L HN -0.093 nan 8.230 nan 0.000 0.491 77 T N 6.188 120.777 114.554 0.058 0.000 2.738 77 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 77 T C -2.190 172.524 174.700 0.023 0.000 0.962 77 T CA -0.892 61.220 62.100 0.021 0.000 0.972 77 T CB 0.664 69.522 68.868 -0.016 0.000 0.928 77 T HN 0.511 nan 8.240 nan 0.000 0.474 78 P HA 0.228 nan 4.420 nan 0.000 0.276 78 P C -0.392 176.911 177.300 0.006 0.000 1.230 78 P CA -0.569 62.545 63.100 0.023 0.000 0.776 78 P CB 0.526 32.239 31.700 0.022 0.000 0.888 79 D N 2.017 122.420 120.400 0.005 0.000 2.339 79 D HA -0.006 4.634 4.640 -0.000 0.000 0.256 79 D C 0.685 176.969 176.300 -0.026 0.000 1.214 79 D CA 0.205 54.194 54.000 -0.017 0.000 0.877 79 D CB 0.771 41.558 40.800 -0.022 0.000 1.111 79 D HN 0.313 nan 8.370 nan 0.000 0.478 80 Q N 2.187 121.967 119.800 -0.033 0.000 2.435 80 Q HA -0.056 4.284 4.340 -0.000 0.000 0.207 80 Q C 0.573 176.543 176.000 -0.050 0.000 0.956 80 Q CA 0.765 56.549 55.803 -0.033 0.000 0.917 80 Q CB 0.508 29.229 28.738 -0.028 0.000 0.997 80 Q HN 0.587 nan 8.270 nan 0.000 0.497 81 E N -0.496 119.659 120.200 -0.076 0.000 2.526 81 E HA 0.118 4.467 4.350 -0.000 0.000 0.208 81 E C -0.258 176.244 176.600 -0.163 0.000 0.997 81 E CA -0.048 56.288 56.400 -0.106 0.000 0.961 81 E CB 0.841 30.474 29.700 -0.113 0.000 1.030 81 E HN -0.046 nan 8.360 nan 0.000 0.483 82 R N 0.790 121.197 120.500 -0.154 0.000 2.686 82 R HA 0.357 4.697 4.340 -0.000 0.000 0.283 82 R C -0.267 176.006 176.300 -0.044 0.000 0.978 82 R CA -0.523 55.459 56.100 -0.197 0.000 0.897 82 R CB 1.801 31.897 30.300 -0.340 0.000 1.192 82 R HN 0.040 nan 8.270 nan 0.000 0.457 83 S N 0.772 116.482 115.700 0.017 0.000 2.693 83 S HA 0.227 4.697 4.470 -0.000 0.000 0.276 83 S C 1.002 175.686 174.600 0.141 0.000 1.192 83 S CA -0.716 57.526 58.200 0.070 0.000 0.994 83 S CB 1.016 64.253 63.200 0.061 0.000 1.012 83 S HN 0.493 nan 8.310 nan 0.000 0.550 84 L N 0.505 121.794 121.223 0.110 0.000 2.376 84 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 84 L C 2.178 179.126 176.870 0.129 0.000 1.133 84 L CA 1.337 56.247 54.840 0.117 0.000 0.816 84 L CB -1.043 41.063 42.059 0.079 0.000 0.933 84 L HN 0.907 nan 8.230 nan 0.000 0.449 85 M N -1.875 117.805 119.600 0.133 0.000 2.296 85 M HA -0.186 4.294 4.480 -0.000 0.000 0.265 85 M C 1.926 178.345 176.300 0.199 0.000 1.064 85 M CA 1.471 56.857 55.300 0.144 0.000 1.109 85 M CB -0.604 32.062 32.600 0.110 0.000 1.396 85 M HN 0.303 nan 8.290 nan 0.000 0.430 86 F N -0.115 119.874 119.950 0.064 0.000 2.171 86 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 86 F C 2.139 178.001 175.800 0.105 0.000 1.090 86 F CA 1.754 59.799 58.000 0.074 0.000 1.293 86 F CB -0.341 38.681 39.000 0.038 0.000 1.013 86 F HN 0.228 nan 8.300 nan 0.000 0.486 87 M N 0.009 119.656 119.600 0.078 0.000 2.098 87 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 87 M C 2.172 178.453 176.300 -0.032 0.000 1.072 87 M CA 1.699 56.986 55.300 -0.021 0.000 1.133 87 M CB -0.762 31.878 32.600 0.067 0.000 1.344 87 M HN 0.249 nan 8.290 nan 0.000 0.414 88 Q N -0.115 119.706 119.800 0.034 0.000 2.167 88 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 88 Q C 1.776 177.786 176.000 0.016 0.000 0.970 88 Q CA 1.799 57.611 55.803 0.016 0.000 0.855 88 Q CB -0.785 27.981 28.738 0.046 0.000 0.911 88 Q HN 0.699 nan 8.270 nan 0.000 0.438 89 W N 0.032 121.273 121.300 -0.099 0.000 2.402 89 W HA -0.070 4.590 4.660 -0.000 0.000 0.286 89 W C 1.519 177.955 176.519 -0.138 0.000 1.221 89 W CA 1.533 58.818 57.345 -0.100 0.000 1.257 89 W CB -0.463 28.952 29.460 -0.074 0.000 1.120 89 W HN 0.282 nan 8.180 nan 0.000 0.551 90 G N 0.599 109.361 108.800 -0.064 0.000 2.446 90 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.217 90 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.217 90 G C 1.454 176.231 174.900 -0.206 0.000 1.168 90 G CA 1.244 46.251 45.100 -0.154 0.000 0.771 90 G HN 0.413 nan 8.290 nan 0.000 0.551 91 Q N -0.600 119.064 119.800 -0.227 0.000 2.046 91 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 91 Q C 2.530 178.205 176.000 -0.542 0.000 0.975 91 Q CA 1.219 56.818 55.803 -0.340 0.000 0.836 91 Q CB -0.235 28.305 28.738 -0.329 0.000 0.896 91 Q HN 0.394 nan 8.270 nan 0.000 0.428 92 L N 0.697 121.630 121.223 -0.485 0.000 2.042 92 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 92 L C 2.219 178.807 176.870 -0.469 0.000 1.076 92 L CA 1.490 56.034 54.840 -0.493 0.000 0.749 92 L CB -0.567 41.184 42.059 -0.515 0.000 0.893 92 L HN 0.372 nan 8.230 nan 0.000 0.432 93 L N -0.551 120.331 121.223 -0.568 0.000 2.056 93 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 93 L C 2.258 179.033 176.870 -0.158 0.000 1.078 93 L CA 2.108 56.700 54.840 -0.413 0.000 0.749 93 L CB -1.014 40.802 42.059 -0.405 0.000 0.901 93 L HN 0.498 nan 8.230 nan 0.000 0.433 94 D N -1.073 119.265 120.400 -0.104 0.000 2.149 94 D HA -0.272 4.368 4.640 -0.000 0.000 0.198 94 D C 1.573 177.981 176.300 0.179 0.000 0.990 94 D CA 1.502 55.533 54.000 0.052 0.000 0.839 94 D CB -0.138 40.718 40.800 0.092 0.000 0.948 94 D HN 0.668 nan 8.370 nan 0.000 0.460 95 H N -0.956 118.071 119.070 -0.073 0.000 2.547 95 H HA -0.018 4.538 4.556 -0.000 0.000 0.266 95 H C 0.844 176.134 175.328 -0.063 0.000 0.988 95 H CA 0.188 56.206 56.048 -0.050 0.000 1.147 95 H CB 0.567 30.282 29.762 -0.078 0.000 1.365 95 H HN 0.117 nan 8.280 nan 0.000 0.589 96 D N 0.141 120.561 120.400 0.035 0.000 2.355 96 D HA 0.000 4.640 4.640 -0.000 0.000 0.206 96 D C 1.827 178.139 176.300 0.021 0.000 1.010 96 D CA 0.283 54.280 54.000 -0.006 0.000 0.875 96 D CB 0.487 41.250 40.800 -0.062 0.000 0.966 96 D HN 0.298 nan 8.370 nan 0.000 0.512 97 L N -0.128 121.121 121.223 0.044 0.000 2.262 97 L HA 0.239 4.579 4.340 -0.000 0.000 0.197 97 L C 0.226 177.152 176.870 0.093 0.000 1.073 97 L CA 0.357 55.233 54.840 0.060 0.000 0.800 97 L CB 0.040 42.133 42.059 0.057 0.000 0.987 97 L HN -0.017 nan 8.230 nan 0.000 0.470 98 D N -1.093 119.379 120.400 0.120 0.000 2.859 98 D HA 0.320 4.960 4.640 -0.000 0.000 0.223 98 D C -1.511 174.914 176.300 0.208 0.000 1.218 98 D CA -0.322 53.785 54.000 0.179 0.000 0.850 98 D CB 2.910 43.849 40.800 0.231 0.000 1.656 98 D HN -0.134 nan 8.370 nan 0.000 0.484 99 F N 0.952 120.923 119.950 0.035 0.000 2.617 99 F HA 0.355 4.882 4.527 0.000 0.000 0.325 99 F C -1.169 174.660 175.800 0.049 0.000 1.179 99 F CA -0.267 57.727 58.000 -0.009 0.000 0.965 99 F CB 2.139 41.093 39.000 -0.078 0.000 1.232 99 F HN 0.201 nan 8.300 nan 0.000 0.461 100 T N 7.801 122.064 114.554 -0.484 0.000 2.762 100 T HA 0.357 4.707 4.350 -0.000 0.000 0.303 100 T C -2.400 171.883 174.700 -0.695 0.000 0.977 100 T CA -1.047 60.848 62.100 -0.342 0.000 0.961 100 T CB 0.529 69.366 68.868 -0.052 0.000 0.944 100 T HN 0.359 nan 8.240 nan 0.000 0.481 101 P HA 0.349 nan 4.420 nan 0.000 0.272 101 P C -0.483 176.699 177.300 -0.196 0.000 1.223 101 P CA -0.428 62.451 63.100 -0.368 0.000 0.784 101 P CB 1.161 32.798 31.700 -0.106 0.000 0.923 102 E N 0.899 121.035 120.200 -0.108 0.000 2.343 102 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 102 E C -2.259 174.337 176.600 -0.006 0.000 0.895 102 E CA -1.772 54.599 56.400 -0.049 0.000 0.767 102 E CB 0.547 30.224 29.700 -0.038 0.000 1.248 102 E HN 0.393 nan 8.360 nan 0.000 0.440 103 P HA 0.194 nan 4.420 nan 0.000 0.271 103 P C -1.068 176.243 177.300 0.018 0.000 1.218 103 P CA -0.245 62.861 63.100 0.009 0.000 0.780 103 P CB 0.681 32.386 31.700 0.007 0.000 0.901 104 A N 1.661 124.494 122.820 0.020 0.000 2.240 104 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 104 A C -0.123 177.471 177.584 0.018 0.000 1.121 104 A CA -0.266 51.784 52.037 0.022 0.000 0.851 104 A CB 0.117 19.131 19.000 0.023 0.000 1.167 104 A HN 0.613 nan 8.150 nan 0.000 0.503 105 A N 0.116 122.946 122.820 0.017 0.000 2.301 105 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 105 A C 0.506 178.097 177.584 0.012 0.000 1.185 105 A CA -0.535 51.511 52.037 0.014 0.000 0.830 105 A CB 0.206 19.214 19.000 0.014 0.000 1.112 105 A HN 0.802 nan 8.150 nan 0.000 0.508 106 R N 0.000 120.506 120.500 0.011 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.107 56.100 0.012 0.000 0.921 106 R CB 0.000 30.306 30.300 0.010 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535