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 1myp_1_A DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.089 174.090 -0.002 0.000 1.270 1 c CA 0.000 56.329 56.329 0.001 0.000 1.963 1 c CB 0.000 42.511 42.510 0.003 0.000 2.134 2 P HA 0.473 nan 4.420 nan 0.000 0.297 2 P C 0.599 177.893 177.300 -0.010 0.000 1.303 2 P CA -0.148 62.947 63.100 -0.008 0.000 0.753 2 P CB 0.852 32.545 31.700 -0.012 0.000 1.281 3 E N -1.085 119.105 120.200 -0.015 0.000 2.067 3 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 3 E C 0.258 176.848 176.600 -0.018 0.000 0.950 3 E CA 0.420 56.810 56.400 -0.015 0.000 0.872 3 E CB 0.236 29.925 29.700 -0.018 0.000 0.877 3 E HN 0.371 nan 8.360 nan 0.000 0.470 4 Q N 1.893 121.675 119.800 -0.030 0.000 2.928 4 Q HA 0.100 4.440 4.340 -0.000 0.000 0.353 4 Q C -1.841 174.123 176.000 -0.061 0.000 0.870 4 Q CA -0.386 55.395 55.803 -0.037 0.000 0.963 4 Q CB 1.160 29.871 28.738 -0.045 0.000 1.419 4 Q HN 0.216 nan 8.270 nan 0.000 0.396 5 D N 0.519 120.888 120.400 -0.052 0.000 2.570 5 D HA -0.123 4.517 4.640 -0.000 0.000 0.243 5 D C 0.780 177.022 176.300 -0.097 0.000 1.171 5 D CA 0.175 54.134 54.000 -0.068 0.000 0.879 5 D CB 1.124 41.914 40.800 -0.016 0.000 1.143 5 D HN 0.068 nan 8.370 nan 0.000 0.511 6 K N 1.557 121.809 120.400 -0.245 0.000 2.314 6 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 6 K C -0.591 175.927 176.600 -0.136 0.000 1.045 6 K CA 0.769 56.843 56.287 -0.356 0.000 0.988 6 K CB 0.183 32.271 32.500 -0.687 0.000 0.783 6 K HN 0.455 nan 8.250 nan 0.000 0.484 7 Y N -0.544 119.761 120.300 0.009 0.000 2.638 7 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 7 Y C 0.259 176.165 175.900 0.010 0.000 1.084 7 Y CA -1.785 56.321 58.100 0.010 0.000 1.068 7 Y CB 0.660 39.125 38.460 0.009 0.000 1.294 7 Y HN -0.349 nan 8.280 nan 0.000 0.480 8 R N -0.101 120.523 120.500 0.207 0.000 2.738 8 R HA 0.305 4.645 4.340 -0.000 0.000 0.275 8 R C 0.599 176.954 176.300 0.091 0.000 1.121 8 R CA -0.022 56.145 56.100 0.111 0.000 1.207 8 R CB 0.831 31.178 30.300 0.078 0.000 1.141 8 R HN 0.858 nan 8.270 nan 0.000 0.571 9 T N -1.460 113.130 114.554 0.059 0.000 3.018 9 T HA 0.189 4.539 4.350 -0.000 0.000 0.338 9 T C 1.071 175.794 174.700 0.039 0.000 1.208 9 T CA -0.075 62.052 62.100 0.044 0.000 0.963 9 T CB 0.494 69.380 68.868 0.030 0.000 1.697 9 T HN 0.582 nan 8.240 nan 0.000 0.560 10 I N -1.602 118.984 120.570 0.028 0.000 4.578 10 I HA 0.269 4.439 4.170 -0.000 0.000 0.312 10 I C 2.094 178.220 176.117 0.015 0.000 1.224 10 I CA 0.380 61.693 61.300 0.021 0.000 1.318 10 I CB 0.147 38.157 38.000 0.018 0.000 1.388 10 I HN 0.691 nan 8.210 nan 0.000 0.461 11 T N -0.384 114.178 114.554 0.013 0.000 3.081 11 T HA 0.215 4.565 4.350 -0.000 0.000 0.255 11 T C 1.418 176.124 174.700 0.009 0.000 1.113 11 T CA 0.879 62.983 62.100 0.008 0.000 1.082 11 T CB -0.439 68.431 68.868 0.004 0.000 0.939 11 T HN 0.766 nan 8.240 nan 0.000 0.506 12 G N 1.508 110.317 108.800 0.015 0.000 2.136 12 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 12 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 12 G C 0.920 175.830 174.900 0.016 0.000 0.989 12 G CA 0.554 45.666 45.100 0.019 0.000 0.682 12 G HN 0.434 nan 8.290 nan 0.000 0.522 13 M N -0.165 119.442 119.600 0.012 0.000 2.252 13 M HA -0.163 4.317 4.480 -0.000 0.000 0.257 13 M C 1.984 178.290 176.300 0.011 0.000 1.077 13 M CA 2.317 57.623 55.300 0.009 0.000 1.066 13 M CB -0.571 32.033 32.600 0.006 0.000 1.380 13 M HN 1.194 nan 8.290 nan 0.000 0.412 14 c N -2.183 116.426 118.600 0.015 0.000 3.151 14 c HA 0.331 4.901 4.570 -0.000 0.000 0.249 14 c C 0.968 175.070 174.090 0.018 0.000 2.249 14 c CA -0.852 55.486 56.329 0.015 0.000 1.517 14 c CB -1.790 40.727 42.510 0.011 0.000 2.989 14 c HN 0.512 nan 8.230 nan 0.000 0.476 15 N N 1.820 120.533 118.700 0.022 0.000 2.207 15 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 15 N C 0.493 176.017 175.510 0.023 0.000 1.020 15 N CA 0.841 53.906 53.050 0.026 0.000 0.858 15 N CB -0.025 38.480 38.487 0.031 0.000 0.991 15 N HN 0.712 nan 8.380 nan 0.000 0.427 16 N N 0.291 119.005 118.700 0.022 0.000 2.482 16 N HA 0.155 4.895 4.740 -0.000 0.000 0.242 16 N C 0.337 175.857 175.510 0.016 0.000 1.100 16 N CA -0.233 52.829 53.050 0.021 0.000 0.946 16 N CB 0.497 38.998 38.487 0.023 0.000 1.227 16 N HN 0.079 nan 8.380 nan 0.000 0.508 17 R N 1.392 121.901 120.500 0.014 0.000 2.241 17 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 17 R C 1.596 177.901 176.300 0.009 0.000 1.101 17 R CA 1.263 57.370 56.100 0.010 0.000 0.995 17 R CB 0.151 30.456 30.300 0.009 0.000 0.870 17 R HN 0.499 nan 8.270 nan 0.000 0.463 18 R N -1.866 118.640 120.500 0.011 0.000 2.090 18 R HA 0.165 4.504 4.340 -0.000 0.000 0.219 18 R C 0.313 176.620 176.300 0.011 0.000 1.100 18 R CA 0.737 56.844 56.100 0.011 0.000 0.991 18 R CB 0.421 30.728 30.300 0.011 0.000 0.893 18 R HN -0.109 nan 8.270 nan 0.000 0.443 19 S N 0.774 116.482 115.700 0.014 0.000 2.080 19 S HA 0.235 4.705 4.470 -0.000 0.000 0.162 19 S C -2.126 172.482 174.600 0.014 0.000 1.618 19 S CA -1.544 56.665 58.200 0.015 0.000 1.200 19 S CB 1.149 64.361 63.200 0.020 0.000 1.135 19 S HN 0.019 nan 8.310 nan 0.000 0.455 20 P HA -0.195 nan 4.420 nan 0.000 0.218 20 P C 1.734 179.040 177.300 0.010 0.000 1.154 20 P CA 1.434 64.540 63.100 0.010 0.000 0.872 20 P CB -0.120 31.584 31.700 0.007 0.000 0.790 21 T N -1.610 112.949 114.554 0.008 0.000 2.849 21 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 21 T C 0.904 175.610 174.700 0.009 0.000 1.066 21 T CA 0.146 62.249 62.100 0.004 0.000 1.130 21 T CB -0.833 68.036 68.868 0.001 0.000 0.864 21 T HN -0.183 nan 8.240 nan 0.000 0.481 22 L N 2.005 123.238 121.223 0.017 0.000 2.584 22 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 22 L C 1.705 178.594 176.870 0.031 0.000 1.195 22 L CA 1.550 56.407 54.840 0.027 0.000 0.920 22 L CB -0.334 41.745 42.059 0.033 0.000 1.173 22 L HN 0.637 nan 8.230 nan 0.000 0.489 23 G N 3.250 112.071 108.800 0.035 0.000 2.217 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 23 G C 0.642 175.556 174.900 0.023 0.000 0.990 23 G CA 0.477 45.601 45.100 0.040 0.000 0.627 23 G HN 1.117 nan 8.290 nan 0.000 0.522 24 A N 0.044 122.871 122.820 0.011 0.000 2.455 24 A HA 0.608 4.928 4.320 -0.000 0.000 0.244 24 A C 0.991 178.565 177.584 -0.017 0.000 1.099 24 A CA 1.337 53.373 52.037 -0.001 0.000 0.786 24 A CB 0.242 19.239 19.000 -0.004 0.000 1.051 24 A HN 1.411 nan 8.150 nan 0.000 0.508 25 S N 0.461 116.150 115.700 -0.019 0.000 2.525 25 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 25 S C 0.494 175.065 174.600 -0.050 0.000 1.234 25 S CA -0.239 57.944 58.200 -0.028 0.000 1.058 25 S CB -0.276 62.916 63.200 -0.012 0.000 0.983 25 S HN 0.749 nan 8.310 nan 0.000 0.495 26 N N 1.582 120.235 118.700 -0.079 0.000 2.818 26 N HA -0.120 4.620 4.740 -0.000 0.000 0.250 26 N C -0.817 174.626 175.510 -0.111 0.000 1.108 26 N CA 0.714 53.705 53.050 -0.098 0.000 0.745 26 N CB -0.469 37.980 38.487 -0.064 0.000 1.104 26 N HN 0.466 nan 8.380 nan 0.000 0.557 27 R N 0.225 120.648 120.500 -0.128 0.000 2.873 27 R HA 0.775 5.115 4.340 -0.000 0.000 0.264 27 R C 0.376 176.560 176.300 -0.193 0.000 1.026 27 R CA -0.407 55.623 56.100 -0.116 0.000 1.002 27 R CB 0.855 31.113 30.300 -0.071 0.000 1.174 27 R HN 0.141 nan 8.270 nan 0.000 0.488 28 A N 1.118 123.836 122.820 -0.169 0.000 2.272 28 A HA 0.543 4.862 4.320 -0.000 0.000 0.275 28 A C -0.401 177.069 177.584 -0.190 0.000 1.096 28 A CA -0.324 51.570 52.037 -0.238 0.000 0.822 28 A CB 0.063 18.989 19.000 -0.123 0.000 1.088 28 A HN 0.427 nan 8.150 nan 0.000 0.495 29 F N -0.389 119.535 119.950 -0.043 0.000 2.485 29 F HA 0.341 4.868 4.527 -0.000 0.000 0.327 29 F C 0.800 176.575 175.800 -0.041 0.000 1.203 29 F CA 0.016 57.984 58.000 -0.053 0.000 1.295 29 F CB 0.484 39.437 39.000 -0.079 0.000 1.191 29 F HN 0.337 nan 8.300 nan 0.000 0.588 30 V N 1.075 121.134 119.914 0.242 0.000 2.850 30 V HA 0.626 4.746 4.120 -0.000 0.000 0.315 30 V C -0.448 175.637 176.094 -0.014 0.000 1.064 30 V CA -1.196 61.175 62.300 0.119 0.000 0.979 30 V CB 1.777 33.695 31.823 0.157 0.000 1.039 30 V HN 0.574 nan 8.190 nan 0.000 0.452 31 R N 1.576 122.102 120.500 0.043 0.000 2.412 31 R HA 0.383 4.723 4.340 -0.000 0.000 0.304 31 R C -0.262 176.131 176.300 0.154 0.000 1.066 31 R CA -0.399 55.699 56.100 -0.002 0.000 0.923 31 R CB 0.620 30.942 30.300 0.036 0.000 1.156 31 R HN 0.811 nan 8.270 nan 0.000 0.513 32 W N 3.484 124.783 121.300 -0.002 0.000 2.961 32 W HA 0.121 4.781 4.660 -0.000 0.000 0.240 32 W C -0.442 176.074 176.519 -0.006 0.000 1.305 32 W CA -0.091 57.253 57.345 -0.001 0.000 1.465 32 W CB -0.319 29.138 29.460 -0.005 0.000 1.135 32 W HN 0.213 nan 8.180 nan 0.000 0.688 33 L N 0.025 121.352 121.223 0.174 0.000 2.549 33 L HA 0.356 4.696 4.340 -0.000 0.000 0.259 33 L C -2.047 174.848 176.870 0.042 0.000 0.934 33 L CA -1.799 53.098 54.840 0.094 0.000 0.865 33 L CB 1.174 43.283 42.059 0.084 0.000 1.352 33 L HN -0.371 nan 8.230 nan 0.000 0.410 34 P HA 0.260 nan 4.420 nan 0.000 0.272 34 P C -1.137 176.139 177.300 -0.041 0.000 1.225 34 P CA -0.316 62.790 63.100 0.010 0.000 0.800 34 P CB 0.343 32.055 31.700 0.020 0.000 0.894 35 A N 0.431 123.210 122.820 -0.068 0.000 2.312 35 A HA 0.388 4.708 4.320 -0.000 0.000 0.326 35 A C -0.303 177.127 177.584 -0.257 0.000 1.172 35 A CA -0.497 51.408 52.037 -0.220 0.000 0.821 35 A CB 0.263 19.098 19.000 -0.274 0.000 1.166 35 A HN 0.543 nan 8.150 nan 0.000 0.493 36 E N 1.216 121.194 120.200 -0.370 0.000 2.070 36 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 36 E C -1.564 174.729 176.600 -0.513 0.000 0.926 36 E CA 0.077 56.324 56.400 -0.255 0.000 0.760 36 E CB 0.774 30.486 29.700 0.020 0.000 1.133 36 E HN 0.630 nan 8.360 nan 0.000 0.420 37 Y N 0.308 120.441 120.300 -0.279 0.000 2.631 37 Y HA 0.131 4.681 4.550 -0.000 0.000 0.328 37 Y C 1.582 177.026 175.900 -0.761 0.000 1.118 37 Y CA -0.944 56.891 58.100 -0.442 0.000 1.206 37 Y CB 0.934 39.281 38.460 -0.189 0.000 1.337 37 Y HN 0.468 nan 8.280 nan 0.000 0.515 38 E N -0.231 119.693 120.200 -0.460 0.000 2.435 38 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 38 E C -0.216 176.355 176.600 -0.048 0.000 1.029 38 E CA 1.452 57.637 56.400 -0.359 0.000 0.865 38 E CB 0.015 29.688 29.700 -0.045 0.000 0.833 38 E HN 0.832 nan 8.360 nan 0.000 0.510 39 D N -1.040 119.367 120.400 0.011 0.000 2.455 39 D HA 0.178 4.818 4.640 -0.000 0.000 0.228 39 D C 1.434 177.703 176.300 -0.050 0.000 1.070 39 D CA 0.719 54.731 54.000 0.021 0.000 0.881 39 D CB 0.510 41.392 40.800 0.136 0.000 1.087 39 D HN 0.268 nan 8.370 nan 0.000 0.498 40 G N -0.160 108.686 108.800 0.078 0.000 2.229 40 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.189 40 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.189 40 G C 0.452 175.523 174.900 0.286 0.000 1.000 40 G CA 0.157 45.303 45.100 0.078 0.000 0.663 40 G HN 0.384 nan 8.290 nan 0.000 0.493 41 F N -0.527 119.452 119.950 0.048 0.000 2.938 41 F HA 0.547 5.074 4.527 -0.000 0.000 0.370 41 F C 0.739 176.377 175.800 -0.269 0.000 0.981 41 F CA 0.145 58.157 58.000 0.019 0.000 1.108 41 F CB -0.175 38.803 39.000 -0.037 0.000 1.086 41 F HN 0.821 nan 8.300 nan 0.000 0.569 42 S N 0.329 115.827 115.700 -0.336 0.000 2.762 42 S HA 0.385 4.855 4.470 -0.000 0.000 0.217 42 S C -1.206 172.889 174.600 -0.842 0.000 0.752 42 S CA -0.375 57.210 58.200 -1.025 0.000 1.029 42 S CB -0.982 61.628 63.200 -0.983 0.000 1.502 42 S HN 0.191 nan 8.310 nan 0.000 0.510 43 L N 2.383 123.272 121.223 -0.556 0.000 2.406 43 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 43 L C -2.651 174.110 176.870 -0.181 0.000 0.980 43 L CA -2.394 52.150 54.840 -0.494 0.000 0.831 43 L CB 2.511 44.332 42.059 -0.397 0.000 1.253 43 L HN 0.090 nan 8.230 nan 0.000 0.406 44 P HA -0.104 nan 4.420 nan 0.000 0.261 44 P C 0.263 177.728 177.300 0.274 0.000 1.173 44 P CA 0.134 63.345 63.100 0.186 0.000 0.760 44 P CB 0.359 32.207 31.700 0.246 0.000 0.783 45 Y N 3.050 123.481 120.300 0.218 0.000 2.181 45 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 45 Y C 2.321 178.328 175.900 0.179 0.000 1.179 45 Y CA 2.331 60.535 58.100 0.174 0.000 1.179 45 Y CB -0.952 37.578 38.460 0.117 0.000 0.973 45 Y HN 0.471 nan 8.280 nan 0.000 0.519 46 G N -1.453 107.556 108.800 0.348 0.000 3.882 46 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.283 46 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.283 46 G C 0.783 175.852 174.900 0.281 0.000 1.283 46 G CA -0.369 44.884 45.100 0.255 0.000 1.402 46 G HN 0.452 nan 8.290 nan 0.000 0.618 47 W N 1.501 122.870 121.300 0.115 0.000 2.720 47 W HA 0.075 4.735 4.660 -0.000 0.000 0.301 47 W C 0.264 176.821 176.519 0.062 0.000 1.097 47 W CA 1.313 58.702 57.345 0.072 0.000 1.573 47 W CB -0.245 29.247 29.460 0.054 0.000 1.160 47 W HN 0.173 nan 8.180 nan 0.000 0.520 48 T N 2.437 117.169 114.554 0.296 0.000 2.910 48 T HA 0.354 4.704 4.350 -0.000 0.000 0.293 48 T C -2.387 172.369 174.700 0.093 0.000 1.015 48 T CA -1.325 60.855 62.100 0.134 0.000 1.094 48 T CB 1.143 70.149 68.868 0.230 0.000 0.968 48 T HN -0.060 nan 8.240 nan 0.000 0.521 49 P HA 0.476 nan 4.420 nan 0.000 0.284 49 P C 0.935 178.265 177.300 0.050 0.000 1.258 49 P CA -0.043 63.080 63.100 0.038 0.000 0.824 49 P CB 0.755 32.458 31.700 0.005 0.000 1.038 50 G N 0.212 109.041 108.800 0.048 0.000 2.143 50 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.249 50 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.249 50 G C -0.163 174.773 174.900 0.059 0.000 0.981 50 G CA -0.115 45.010 45.100 0.042 0.000 0.665 50 G HN 0.499 nan 8.290 nan 0.000 0.528 51 V N 1.715 121.683 119.914 0.090 0.000 2.406 51 V HA 0.468 4.588 4.120 -0.000 0.000 0.272 51 V C 0.602 176.761 176.094 0.108 0.000 1.043 51 V CA -0.373 62.001 62.300 0.122 0.000 0.915 51 V CB 1.280 33.212 31.823 0.181 0.000 0.988 51 V HN 0.415 nan 8.190 nan 0.000 0.466 52 K N 4.575 125.018 120.400 0.071 0.000 2.143 52 K HA 0.456 4.776 4.320 -0.000 0.000 0.272 52 K C 0.911 177.486 176.600 -0.041 0.000 1.001 52 K CA -0.790 55.508 56.287 0.020 0.000 0.915 52 K CB 1.951 34.447 32.500 -0.007 0.000 1.047 52 K HN 0.663 nan 8.250 nan 0.000 0.458 53 R N 1.078 121.469 120.500 -0.180 0.000 2.082 53 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 53 R C 0.237 176.400 176.300 -0.228 0.000 1.140 53 R CA 1.437 57.217 56.100 -0.533 0.000 0.920 53 R CB 0.087 30.070 30.300 -0.529 0.000 0.828 53 R HN 0.723 nan 8.270 nan 0.000 0.430 54 N N -1.307 117.361 118.700 -0.053 0.000 2.732 54 N HA 0.073 4.813 4.740 -0.000 0.000 0.235 54 N C -0.705 174.864 175.510 0.098 0.000 1.466 54 N CA 0.704 53.770 53.050 0.028 0.000 0.751 54 N CB 1.319 39.827 38.487 0.036 0.000 1.317 54 N HN 0.536 nan 8.380 nan 0.000 0.525 55 G N 0.805 109.589 108.800 -0.026 0.000 2.176 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 55 G C -0.381 174.221 174.900 -0.496 0.000 0.979 55 G CA 0.085 45.037 45.100 -0.246 0.000 0.641 55 G HN 0.404 nan 8.290 nan 0.000 0.530 56 F N 0.709 120.630 119.950 -0.048 0.000 2.578 56 F HA 0.592 5.119 4.527 -0.000 0.000 0.311 56 F C -2.253 173.517 175.800 -0.049 0.000 1.094 56 F CA -2.489 55.485 58.000 -0.043 0.000 0.923 56 F CB 2.405 41.378 39.000 -0.046 0.000 1.230 56 F HN -0.161 nan 8.300 nan 0.000 0.450 57 P HA 0.130 nan 4.420 nan 0.000 0.276 57 P C -0.454 176.887 177.300 0.070 0.000 1.253 57 P CA -0.159 62.989 63.100 0.079 0.000 0.766 57 P CB 0.853 32.592 31.700 0.065 0.000 0.845 58 V N 3.782 123.723 119.914 0.046 0.000 2.475 58 V HA 0.053 4.172 4.120 -0.000 0.000 0.292 58 V C 1.201 177.321 176.094 0.044 0.000 1.003 58 V CA 0.291 62.613 62.300 0.037 0.000 1.120 58 V CB -0.738 31.117 31.823 0.053 0.000 0.937 58 V HN 0.706 nan 8.190 nan 0.000 0.476 59 A N 6.934 129.772 122.820 0.032 0.000 2.477 59 A HA 0.437 4.757 4.320 -0.000 0.000 0.246 59 A C -0.139 177.463 177.584 0.031 0.000 1.078 59 A CA -0.483 51.571 52.037 0.028 0.000 0.770 59 A CB 0.093 19.101 19.000 0.014 0.000 1.011 59 A HN 0.663 nan 8.150 nan 0.000 0.494 60 L N 2.154 123.394 121.223 0.028 0.000 2.490 60 L HA 0.163 4.503 4.340 -0.000 0.000 0.274 60 L C 1.605 178.491 176.870 0.027 0.000 1.201 60 L CA 1.168 56.025 54.840 0.028 0.000 0.869 60 L CB 0.359 42.430 42.059 0.020 0.000 1.123 60 L HN 0.867 nan 8.230 nan 0.000 0.484 61 A N 4.481 127.321 122.820 0.032 0.000 1.968 61 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 61 A C 2.196 179.794 177.584 0.024 0.000 1.169 61 A CA 1.224 53.279 52.037 0.030 0.000 0.638 61 A CB -0.291 18.730 19.000 0.036 0.000 0.812 61 A HN 0.810 nan 8.150 nan 0.000 0.446 62 R N 0.515 121.027 120.500 0.021 0.000 2.091 62 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 62 R C 2.029 178.339 176.300 0.016 0.000 1.136 62 R CA 2.043 58.153 56.100 0.017 0.000 0.959 62 R CB -0.838 29.470 30.300 0.013 0.000 0.856 62 R HN 0.359 nan 8.270 nan 0.000 0.437 63 A N 0.200 123.029 122.820 0.016 0.000 1.969 63 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 63 A C 2.272 179.866 177.584 0.016 0.000 1.169 63 A CA 1.555 53.601 52.037 0.015 0.000 0.635 63 A CB -0.816 18.192 19.000 0.014 0.000 0.810 63 A HN 0.347 nan 8.150 nan 0.000 0.445 64 V N -1.987 117.938 119.914 0.017 0.000 2.488 64 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 64 V C 2.300 178.407 176.094 0.020 0.000 1.046 64 V CA 2.497 64.806 62.300 0.016 0.000 1.053 64 V CB -0.867 30.963 31.823 0.011 0.000 0.679 64 V HN 0.535 nan 8.190 nan 0.000 0.458 65 S N 1.007 116.720 115.700 0.023 0.000 2.419 65 S HA -0.269 4.201 4.470 -0.000 0.000 0.235 65 S C 1.778 176.395 174.600 0.029 0.000 1.019 65 S CA 2.352 60.568 58.200 0.027 0.000 0.982 65 S CB -1.043 62.172 63.200 0.025 0.000 0.789 65 S HN 0.840 nan 8.310 nan 0.000 0.490 66 N N 0.146 118.860 118.700 0.024 0.000 2.251 66 N HA 0.047 4.786 4.740 -0.000 0.000 0.181 66 N C 2.176 177.702 175.510 0.028 0.000 1.019 66 N CA 1.091 54.155 53.050 0.024 0.000 0.862 66 N CB -0.251 38.246 38.487 0.017 0.000 0.992 66 N HN 0.683 nan 8.380 nan 0.000 0.429 67 E N 1.339 121.553 120.200 0.023 0.000 2.122 67 E HA 0.037 4.386 4.350 -0.000 0.000 0.190 67 E C 1.655 178.271 176.600 0.027 0.000 0.977 67 E CA 0.645 57.058 56.400 0.022 0.000 0.820 67 E CB -0.464 29.245 29.700 0.015 0.000 0.770 67 E HN 0.313 nan 8.360 nan 0.000 0.462 68 I N -0.246 120.339 120.570 0.026 0.000 3.708 68 I HA 0.112 4.282 4.170 -0.000 0.000 0.302 68 I C 2.542 178.687 176.117 0.046 0.000 1.255 68 I CA 0.690 62.007 61.300 0.028 0.000 1.362 68 I CB 0.608 38.618 38.000 0.016 0.000 1.100 68 I HN 0.254 nan 8.210 nan 0.000 0.434 69 V N 1.535 121.482 119.914 0.054 0.000 2.446 69 V HA 0.011 4.131 4.120 -0.000 0.000 0.244 69 V C 1.588 177.758 176.094 0.126 0.000 1.039 69 V CA 0.608 62.956 62.300 0.080 0.000 1.045 69 V CB -0.164 31.704 31.823 0.074 0.000 0.681 69 V HN 0.330 nan 8.190 nan 0.000 0.459 70 R N 0.604 121.163 120.500 0.098 0.000 2.678 70 R HA 0.158 4.498 4.340 -0.000 0.000 0.264 70 R C -0.610 175.824 176.300 0.225 0.000 0.995 70 R CA 1.122 57.286 56.100 0.107 0.000 1.098 70 R CB 0.088 30.423 30.300 0.059 0.000 0.949 70 R HN 0.604 nan 8.270 nan 0.000 0.422 71 F N 3.632 123.585 119.950 0.006 0.000 2.744 71 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 71 F C -2.845 172.959 175.800 0.006 0.000 1.144 71 F CA -2.540 55.464 58.000 0.006 0.000 0.938 71 F CB 1.087 40.091 39.000 0.007 0.000 1.292 71 F HN 0.441 nan 8.300 nan 0.000 0.444 72 P HA 0.202 nan 4.420 nan 0.000 0.274 72 P C 0.720 177.906 177.300 -0.190 0.000 1.470 72 P CA 0.090 63.191 63.100 0.003 0.000 1.001 72 P CB 0.803 32.586 31.700 0.137 0.000 1.332 73 T N 1.866 116.107 114.554 -0.521 0.000 2.795 73 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 73 T C 1.147 175.796 174.700 -0.085 0.000 1.056 73 T CA 2.225 64.037 62.100 -0.480 0.000 1.141 73 T CB -0.462 68.200 68.868 -0.344 0.000 0.840 73 T HN 0.463 nan 8.240 nan 0.000 0.493 74 D N 0.687 121.086 120.400 -0.001 0.000 2.263 74 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 74 D C 1.215 177.599 176.300 0.140 0.000 0.971 74 D CA 0.702 54.740 54.000 0.063 0.000 0.867 74 D CB -0.360 40.465 40.800 0.042 0.000 0.929 74 D HN 0.576 nan 8.370 nan 0.000 0.492 75 Q N 0.559 120.526 119.800 0.278 0.000 2.375 75 Q HA 0.294 4.634 4.340 -0.000 0.000 0.316 75 Q C 0.285 176.421 176.000 0.227 0.000 0.927 75 Q CA -0.395 55.551 55.803 0.237 0.000 1.029 75 Q CB 0.699 29.563 28.738 0.211 0.000 1.202 75 Q HN 0.300 nan 8.270 nan 0.000 0.431 76 L N 0.757 122.138 121.223 0.262 0.000 2.476 76 L HA 0.187 4.527 4.340 -0.000 0.000 0.264 76 L C 0.097 177.016 176.870 0.081 0.000 1.224 76 L CA 0.515 55.492 54.840 0.227 0.000 0.821 76 L CB 1.133 43.315 42.059 0.206 0.000 1.101 76 L HN 0.018 nan 8.230 nan 0.000 0.488 77 T N 3.537 118.121 114.554 0.049 0.000 2.985 77 T HA 0.502 4.851 4.350 -0.000 0.000 0.315 77 T C -2.512 172.201 174.700 0.021 0.000 1.001 77 T CA -1.390 60.719 62.100 0.015 0.000 1.016 77 T CB 0.707 69.560 68.868 -0.025 0.000 0.993 77 T HN 0.464 nan 8.240 nan 0.000 0.454 78 P HA 0.229 nan 4.420 nan 0.000 0.264 78 P C -0.667 176.635 177.300 0.004 0.000 1.193 78 P CA -0.121 62.991 63.100 0.020 0.000 0.763 78 P CB 0.397 32.108 31.700 0.017 0.000 0.810 79 D N 2.092 122.495 120.400 0.005 0.000 2.365 79 D HA 0.025 4.665 4.640 -0.000 0.000 0.237 79 D C 0.691 176.972 176.300 -0.032 0.000 1.190 79 D CA 0.023 54.012 54.000 -0.018 0.000 0.867 79 D CB 0.512 41.301 40.800 -0.018 0.000 1.050 79 D HN 0.250 nan 8.370 nan 0.000 0.491 80 Q N 2.167 121.945 119.800 -0.036 0.000 2.444 80 Q HA -0.022 4.317 4.340 -0.000 0.000 0.206 80 Q C 0.497 176.463 176.000 -0.056 0.000 0.948 80 Q CA 0.602 56.383 55.803 -0.037 0.000 0.946 80 Q CB 0.476 29.196 28.738 -0.029 0.000 1.027 80 Q HN 0.506 nan 8.270 nan 0.000 0.513 81 E N -0.419 119.730 120.200 -0.084 0.000 2.489 81 E HA 0.089 4.439 4.350 -0.000 0.000 0.204 81 E C -0.660 175.834 176.600 -0.177 0.000 1.006 81 E CA 0.094 56.426 56.400 -0.113 0.000 0.936 81 E CB 0.701 30.338 29.700 -0.106 0.000 1.002 81 E HN 0.019 nan 8.360 nan 0.000 0.488 82 R N -0.174 120.211 120.500 -0.191 0.000 2.604 82 R HA 0.358 4.698 4.340 -0.000 0.000 0.270 82 R C -0.804 175.429 176.300 -0.113 0.000 1.052 82 R CA -0.631 55.308 56.100 -0.268 0.000 0.902 82 R CB 1.250 31.139 30.300 -0.686 0.000 1.233 82 R HN 0.031 nan 8.270 nan 0.000 0.455 83 S N 1.071 116.744 115.700 -0.045 0.000 2.646 83 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 83 S C 1.247 175.928 174.600 0.135 0.000 1.222 83 S CA -0.709 57.514 58.200 0.039 0.000 1.014 83 S CB 1.142 64.363 63.200 0.035 0.000 0.991 83 S HN 0.534 nan 8.310 nan 0.000 0.533 84 L N 1.917 123.213 121.223 0.121 0.000 2.034 84 L HA -0.162 4.178 4.340 -0.000 0.000 0.217 84 L C 2.698 179.673 176.870 0.174 0.000 1.077 84 L CA 1.961 56.887 54.840 0.143 0.000 0.769 84 L CB -0.787 41.326 42.059 0.090 0.000 0.890 84 L HN 0.852 nan 8.230 nan 0.000 0.435 85 M N -2.451 117.241 119.600 0.153 0.000 2.413 85 M HA -0.316 4.164 4.480 -0.000 0.000 0.258 85 M C 2.081 178.525 176.300 0.240 0.000 1.081 85 M CA 1.559 56.961 55.300 0.170 0.000 1.047 85 M CB -0.425 32.250 32.600 0.125 0.000 1.390 85 M HN 0.314 nan 8.290 nan 0.000 0.438 86 F N 1.376 121.370 119.950 0.074 0.000 2.118 86 F HA -0.209 4.318 4.527 -0.000 0.000 0.293 86 F C 2.202 178.067 175.800 0.108 0.000 1.102 86 F CA 1.852 59.901 58.000 0.081 0.000 1.247 86 F CB -0.425 38.599 39.000 0.040 0.000 1.017 86 F HN 0.191 nan 8.300 nan 0.000 0.475 87 M N -0.107 119.556 119.600 0.105 0.000 2.549 87 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 87 M C 1.356 177.645 176.300 -0.018 0.000 1.076 87 M CA 1.543 56.830 55.300 -0.021 0.000 1.090 87 M CB -0.854 31.779 32.600 0.056 0.000 1.418 87 M HN 0.199 nan 8.290 nan 0.000 0.486 88 Q N -0.890 118.940 119.800 0.050 0.000 2.246 88 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 88 Q C 1.060 177.095 176.000 0.059 0.000 0.883 88 Q CA 0.400 56.222 55.803 0.030 0.000 0.952 88 Q CB -0.127 28.637 28.738 0.043 0.000 1.078 88 Q HN 0.804 nan 8.270 nan 0.000 0.493 89 W N -1.554 119.680 121.300 -0.110 0.000 2.940 89 W HA 0.281 4.941 4.660 -0.000 0.000 0.297 89 W C 1.075 177.519 176.519 -0.125 0.000 1.149 89 W CA 0.916 58.203 57.345 -0.096 0.000 1.564 89 W CB 0.359 29.778 29.460 -0.069 0.000 1.010 89 W HN 0.265 nan 8.180 nan 0.000 0.578 90 G N 1.242 110.012 108.800 -0.051 0.000 2.446 90 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 90 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 90 G C 1.386 176.200 174.900 -0.144 0.000 1.168 90 G CA 0.962 45.997 45.100 -0.108 0.000 0.771 90 G HN 0.285 nan 8.290 nan 0.000 0.551 91 Q N -0.480 119.202 119.800 -0.198 0.000 2.016 91 Q HA 0.113 4.453 4.340 -0.000 0.000 0.200 91 Q C 2.623 178.403 176.000 -0.367 0.000 0.978 91 Q CA 0.563 56.180 55.803 -0.311 0.000 0.833 91 Q CB -0.368 28.096 28.738 -0.457 0.000 0.895 91 Q HN 0.330 nan 8.270 nan 0.000 0.427 92 L N 0.891 121.846 121.223 -0.446 0.000 2.263 92 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 92 L C 2.157 178.733 176.870 -0.490 0.000 1.111 92 L CA 0.755 55.267 54.840 -0.547 0.000 0.773 92 L CB -0.227 41.308 42.059 -0.875 0.000 0.906 92 L HN 0.293 nan 8.230 nan 0.000 0.439 93 L N -0.460 120.511 121.223 -0.419 0.000 2.062 93 L HA -0.130 4.210 4.340 -0.000 0.000 0.202 93 L C 2.238 179.072 176.870 -0.060 0.000 1.079 93 L CA 1.661 56.371 54.840 -0.217 0.000 0.755 93 L CB -1.063 40.916 42.059 -0.135 0.000 0.913 93 L HN 0.195 nan 8.230 nan 0.000 0.445 94 D N -0.841 119.559 120.400 -0.000 0.000 2.204 94 D HA -0.310 4.330 4.640 -0.000 0.000 0.189 94 D C 1.810 178.173 176.300 0.104 0.000 1.006 94 D CA 1.857 55.909 54.000 0.087 0.000 0.855 94 D CB -0.118 40.793 40.800 0.185 0.000 0.946 94 D HN 0.539 nan 8.370 nan 0.000 0.448 95 H N -0.769 118.243 119.070 -0.096 0.000 2.554 95 H HA -0.121 4.435 4.556 -0.000 0.000 0.290 95 H C 1.141 176.407 175.328 -0.103 0.000 1.058 95 H CA 0.872 56.850 56.048 -0.116 0.000 1.224 95 H CB 0.341 30.009 29.762 -0.158 0.000 1.359 95 H HN 0.213 nan 8.280 nan 0.000 0.589 96 D N -0.523 119.881 120.400 0.008 0.000 2.479 96 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 96 D C 1.774 178.084 176.300 0.017 0.000 1.104 96 D CA 0.044 54.036 54.000 -0.013 0.000 0.849 96 D CB 0.589 41.365 40.800 -0.040 0.000 1.072 96 D HN 0.276 nan 8.370 nan 0.000 0.502 97 L N 0.004 121.248 121.223 0.035 0.000 2.356 97 L HA 0.243 4.583 4.340 -0.000 0.000 0.193 97 L C 0.323 177.251 176.870 0.097 0.000 1.087 97 L CA 0.269 55.146 54.840 0.062 0.000 0.817 97 L CB -0.060 42.037 42.059 0.063 0.000 1.035 97 L HN -0.093 nan 8.230 nan 0.000 0.482 98 D N -1.778 118.688 120.400 0.110 0.000 2.523 98 D HA 0.586 5.226 4.640 -0.000 0.000 0.236 98 D C -1.055 175.396 176.300 0.251 0.000 1.094 98 D CA -0.556 53.559 54.000 0.191 0.000 0.942 98 D CB 2.499 43.434 40.800 0.226 0.000 1.447 98 D HN -0.121 nan 8.370 nan 0.000 0.479 99 F N 0.306 120.296 119.950 0.067 0.000 2.655 99 F HA 0.422 4.949 4.527 -0.000 0.000 0.324 99 F C -1.851 173.976 175.800 0.046 0.000 1.081 99 F CA -0.577 57.425 58.000 0.005 0.000 1.088 99 F CB 1.180 40.134 39.000 -0.077 0.000 1.327 99 F HN 0.665 nan 8.300 nan 0.000 0.522 100 T N 4.542 118.795 114.554 -0.502 0.000 2.829 100 T HA 0.903 5.253 4.350 -0.000 0.000 0.280 100 T C -3.016 171.185 174.700 -0.831 0.000 0.999 100 T CA -1.833 59.975 62.100 -0.486 0.000 0.983 100 T CB 2.077 70.945 68.868 0.001 0.000 0.968 100 T HN 0.385 nan 8.240 nan 0.000 0.446 101 P HA 0.681 nan 4.420 nan 0.000 0.281 101 P C -0.615 176.555 177.300 -0.216 0.000 1.264 101 P CA -0.600 62.215 63.100 -0.475 0.000 0.824 101 P CB 0.937 32.442 31.700 -0.325 0.000 1.092 102 E N 0.018 120.147 120.200 -0.119 0.000 2.393 102 E HA 0.648 4.998 4.350 -0.000 0.000 0.265 102 E C -2.348 174.227 176.600 -0.041 0.000 0.941 102 E CA -1.358 55.008 56.400 -0.057 0.000 0.801 102 E CB 0.711 30.402 29.700 -0.016 0.000 1.313 102 E HN 0.390 nan 8.360 nan 0.000 0.435 103 P HA 0.420 nan 4.420 nan 0.000 0.307 103 P C -1.261 176.035 177.300 -0.006 0.000 1.412 103 P CA -0.670 62.417 63.100 -0.021 0.000 0.985 103 P CB 1.640 33.324 31.700 -0.027 0.000 1.098 104 A N 0.000 122.820 122.820 0.000 0.000 2.254 104 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 104 A CA 0.000 52.041 52.037 0.006 0.000 0.836 104 A CB 0.000 19.005 19.000 0.008 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486