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 1acx_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAFSVSPAS GASDGQSVSV SVAAAGETYY IAQcAPVGGQ DAcNPATATS DATA SEQUENCE FTTDASGAAS FSTVRKSYAG QTPSGTPVGS VDcATDAcNL GAGNSGLNLG DATA SEQUENCE HVALTFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 P HA 0.489 nan 4.420 nan 0.000 0.266 2 P C -0.485 176.826 177.300 0.018 0.000 1.195 2 P CA 1.150 64.252 63.100 0.004 0.000 0.768 2 P CB 0.971 32.668 31.700 -0.005 0.000 0.838 3 A N 2.492 125.331 122.820 0.031 0.000 2.520 3 A HA 0.661 4.989 4.320 0.014 0.000 0.298 3 A C -1.844 175.827 177.584 0.145 0.000 1.051 3 A CA -0.490 51.584 52.037 0.062 0.000 0.690 3 A CB 1.349 20.368 19.000 0.031 0.000 1.281 3 A HN 0.427 nan 8.150 nan 0.000 0.402 4 F N 2.092 122.015 119.950 -0.045 0.000 2.579 4 F HA 0.722 5.253 4.527 0.007 0.000 0.325 4 F C -0.385 175.388 175.800 -0.045 0.000 1.162 4 F CA -0.685 57.286 58.000 -0.049 0.000 0.946 4 F CB 1.885 40.870 39.000 -0.024 0.000 1.211 4 F HN 0.606 nan 8.300 nan 0.000 0.447 5 S N 3.871 119.364 115.700 -0.345 0.000 2.661 5 S HA 0.865 5.343 4.470 0.014 0.000 0.285 5 S C -1.032 173.271 174.600 -0.495 0.000 1.138 5 S CA -0.776 57.171 58.200 -0.421 0.000 0.855 5 S CB 1.919 64.999 63.200 -0.201 0.000 1.136 5 S HN 1.171 nan 8.310 nan 0.000 0.484 6 V N -1.017 118.672 119.914 -0.376 0.000 2.612 6 V HA 0.708 4.837 4.120 0.014 0.000 0.301 6 V C -0.561 175.411 176.094 -0.203 0.000 1.059 6 V CA -0.460 61.659 62.300 -0.301 0.000 0.886 6 V CB 1.557 33.191 31.823 -0.315 0.000 1.007 6 V HN 0.822 nan 8.190 nan 0.000 0.426 7 S N 8.938 124.535 115.700 -0.172 0.000 2.429 7 S HA 0.663 5.141 4.470 0.014 0.000 0.292 7 S C -2.219 172.307 174.600 -0.124 0.000 1.183 7 S CA 0.430 58.551 58.200 -0.132 0.000 1.088 7 S CB -0.273 62.858 63.200 -0.115 0.000 1.018 7 S HN 1.244 nan 8.310 nan 0.000 0.511 8 P HA -0.059 nan 4.420 nan 0.000 0.181 8 P C -0.394 176.818 177.300 -0.146 0.000 0.661 8 P CA 0.317 63.344 63.100 -0.122 0.000 1.291 8 P CB -1.174 30.464 31.700 -0.104 0.000 1.838 9 A N 0.268 123.007 122.820 -0.135 0.000 2.169 9 A HA 0.460 4.788 4.320 0.014 0.000 0.210 9 A C 0.917 178.418 177.584 -0.138 0.000 1.168 9 A CA 1.447 53.402 52.037 -0.137 0.000 0.813 9 A CB 0.223 19.156 19.000 -0.111 0.000 0.861 9 A HN 0.473 nan 8.150 nan 0.000 0.481 10 S N -1.969 113.657 115.700 -0.123 0.000 2.607 10 S HA 0.568 5.046 4.470 0.014 0.000 0.303 10 S C 0.712 175.240 174.600 -0.120 0.000 1.086 10 S CA -0.236 57.901 58.200 -0.105 0.000 0.995 10 S CB 1.296 64.457 63.200 -0.063 0.000 1.084 10 S HN 1.595 nan 8.310 nan 0.000 0.507 11 G N 0.087 108.826 108.800 -0.101 0.000 2.323 11 G HA2 0.031 4.000 3.960 0.014 0.000 0.292 11 G HA3 0.031 4.000 3.960 0.014 0.000 0.292 11 G C 0.185 175.003 174.900 -0.137 0.000 1.040 11 G CA -0.023 45.025 45.100 -0.087 0.000 0.942 11 G HN 1.308 nan 8.290 nan 0.000 0.506 12 A N -0.486 122.183 122.820 -0.253 0.000 2.316 12 A HA 0.891 5.219 4.320 0.014 0.000 0.284 12 A C 1.103 178.529 177.584 -0.264 0.000 1.115 12 A CA 0.818 52.646 52.037 -0.347 0.000 0.812 12 A CB 1.109 19.695 19.000 -0.689 0.000 1.064 12 A HN 0.690 nan 8.150 nan 0.000 0.489 13 S N -0.484 115.132 115.700 -0.139 0.000 2.371 13 S HA 0.127 4.605 4.470 0.014 0.000 0.159 13 S C 0.944 175.615 174.600 0.118 0.000 1.281 13 S CA 1.070 59.270 58.200 -0.000 0.000 2.161 13 S CB -0.043 63.161 63.200 0.007 0.000 0.406 13 S HN 0.934 nan 8.310 nan 0.000 0.374 14 D N -1.290 119.184 120.400 0.123 0.000 3.045 14 D HA 0.225 4.873 4.640 0.014 0.000 0.196 14 D C 1.171 177.551 176.300 0.134 0.000 1.520 14 D CA 0.509 54.632 54.000 0.205 0.000 1.466 14 D CB -0.614 40.280 40.800 0.156 0.000 1.152 14 D HN 0.458 nan 8.370 nan 0.000 0.254 15 G N 1.014 109.864 108.800 0.084 0.000 3.424 15 G HA2 0.091 4.059 3.960 0.014 0.000 0.263 15 G HA3 0.091 4.059 3.960 0.014 0.000 0.263 15 G C 0.153 175.073 174.900 0.034 0.000 1.310 15 G CA -0.150 44.985 45.100 0.058 0.000 1.089 15 G HN 0.282 nan 8.290 nan 0.000 0.534 16 Q N 0.504 120.317 119.800 0.021 0.000 2.293 16 Q HA 0.403 4.751 4.340 0.014 0.000 0.251 16 Q C -0.467 175.526 176.000 -0.013 0.000 0.930 16 Q CA -0.321 55.477 55.803 -0.008 0.000 0.893 16 Q CB 0.744 29.459 28.738 -0.038 0.000 1.215 16 Q HN 0.119 nan 8.270 nan 0.000 0.425 17 S N 2.235 117.926 115.700 -0.015 0.000 2.499 17 S HA 0.424 4.902 4.470 0.014 0.000 0.279 17 S C -0.843 173.734 174.600 -0.038 0.000 1.219 17 S CA -0.672 57.521 58.200 -0.012 0.000 1.062 17 S CB 1.511 64.710 63.200 -0.002 0.000 0.978 17 S HN 0.508 nan 8.310 nan 0.000 0.489 18 V N 2.629 122.517 119.914 -0.044 0.000 2.715 18 V HA 0.484 4.612 4.120 0.014 0.000 0.310 18 V C 0.002 176.035 176.094 -0.101 0.000 1.054 18 V CA -0.542 61.711 62.300 -0.079 0.000 0.928 18 V CB 2.343 34.111 31.823 -0.092 0.000 1.007 18 V HN 0.803 nan 8.190 nan 0.000 0.437 19 S N 2.885 118.505 115.700 -0.132 0.000 2.410 19 S HA 0.480 4.959 4.470 0.014 0.000 0.304 19 S C -0.530 173.917 174.600 -0.255 0.000 1.095 19 S CA -0.432 57.659 58.200 -0.181 0.000 1.089 19 S CB 0.839 63.953 63.200 -0.143 0.000 0.968 19 S HN 0.819 nan 8.310 nan 0.000 0.480 20 V N 3.266 122.936 119.914 -0.406 0.000 2.617 20 V HA 0.874 5.002 4.120 0.014 0.000 0.298 20 V C -0.007 175.800 176.094 -0.479 0.000 1.048 20 V CA -0.255 61.779 62.300 -0.443 0.000 0.964 20 V CB 1.754 33.278 31.823 -0.498 0.000 1.004 20 V HN 0.657 nan 8.190 nan 0.000 0.466 21 S N 2.467 118.025 115.700 -0.237 0.000 2.570 21 S HA 0.859 5.338 4.470 0.014 0.000 0.286 21 S C -0.993 173.624 174.600 0.029 0.000 1.099 21 S CA -0.129 57.978 58.200 -0.154 0.000 0.913 21 S CB 1.791 64.920 63.200 -0.119 0.000 1.085 21 S HN 1.955 nan 8.310 nan 0.000 0.480 22 V N 1.155 121.064 119.914 -0.007 0.000 2.891 22 V HA 0.978 5.106 4.120 0.014 0.000 0.304 22 V C -1.437 174.662 176.094 0.008 0.000 1.171 22 V CA -0.211 62.110 62.300 0.035 0.000 0.943 22 V CB 1.373 33.181 31.823 -0.026 0.000 1.037 22 V HN 1.236 nan 8.190 nan 0.000 0.427 23 A N 4.479 127.304 122.820 0.009 0.000 2.520 23 A HA 1.054 5.382 4.320 0.014 0.000 0.298 23 A C 0.164 177.749 177.584 0.001 0.000 1.051 23 A CA -0.193 51.847 52.037 0.007 0.000 0.690 23 A CB 1.512 20.516 19.000 0.007 0.000 1.281 23 A HN 2.777 nan 8.150 nan 0.000 0.402 24 A N -0.503 122.322 122.820 0.008 0.000 3.040 24 A HA 0.470 4.798 4.320 0.014 0.000 0.279 24 A C 0.438 178.026 177.584 0.007 0.000 1.380 24 A CA 1.478 53.522 52.037 0.011 0.000 0.734 24 A CB -1.839 17.166 19.000 0.008 0.000 1.061 24 A HN 2.857 nan 8.150 nan 0.000 0.446 25 A N -0.700 122.137 122.820 0.027 0.000 3.169 25 A HA 1.176 5.504 4.320 0.014 0.000 0.146 25 A C 1.251 178.928 177.584 0.154 0.000 1.265 25 A CA 0.955 53.032 52.037 0.067 0.000 2.339 25 A CB -0.535 18.398 19.000 -0.110 0.000 2.810 25 A HN 3.086 nan 8.150 nan 0.000 1.169 26 G N -0.939 108.031 108.800 0.284 0.000 2.764 26 G HA2 0.552 4.520 3.960 0.014 0.000 0.678 26 G HA3 0.552 4.520 3.960 0.014 0.000 0.678 26 G C -0.641 174.397 174.900 0.229 0.000 1.341 26 G CA 0.629 45.873 45.100 0.239 0.000 0.836 26 G HN 1.556 nan 8.290 nan 0.000 0.632 27 E N -1.307 118.949 120.200 0.094 0.000 6.015 27 E HA -0.061 4.298 4.350 0.014 0.000 0.551 27 E C -0.523 175.883 176.600 -0.324 0.000 1.276 27 E CA -0.158 56.140 56.400 -0.171 0.000 3.040 27 E CB -0.871 28.613 29.700 -0.360 0.000 0.803 27 E HN 0.837 nan 8.360 nan 0.000 0.268 28 T N 0.100 114.271 114.554 -0.639 0.000 2.823 28 T HA 0.678 5.037 4.350 0.014 0.000 0.279 28 T C -1.417 172.567 174.700 -1.192 0.000 0.998 28 T CA -0.269 61.393 62.100 -0.729 0.000 0.994 28 T CB 0.287 68.841 68.868 -0.522 0.000 0.960 28 T HN 0.295 nan 8.240 nan 0.000 0.448 29 Y N 1.101 120.719 120.300 -1.137 0.000 2.698 29 Y HA 0.676 5.234 4.550 0.012 0.000 0.332 29 Y C -0.942 174.150 175.900 -1.346 0.000 1.119 29 Y CA -1.166 56.275 58.100 -1.099 0.000 1.109 29 Y CB 1.488 39.388 38.460 -0.933 0.000 1.308 29 Y HN 0.541 nan 8.280 nan 0.000 0.499 30 Y N 0.605 120.811 120.300 -0.156 0.000 2.545 30 Y HA 0.695 5.257 4.550 0.019 0.000 0.348 30 Y C -0.760 175.209 175.900 0.116 0.000 1.002 30 Y CA -1.027 57.050 58.100 -0.037 0.000 1.039 30 Y CB 2.368 40.811 38.460 -0.028 0.000 1.271 30 Y HN 0.452 nan 8.280 nan 0.000 0.467 31 I N 0.995 121.757 120.570 0.320 0.000 3.174 31 I HA 0.942 5.120 4.170 0.014 0.000 0.313 31 I C -1.552 174.707 176.117 0.237 0.000 1.155 31 I CA -0.728 60.757 61.300 0.307 0.000 0.977 31 I CB 2.191 40.437 38.000 0.410 0.000 1.248 31 I HN 0.801 nan 8.210 nan 0.000 0.453 32 A N 3.821 126.774 122.820 0.222 0.000 2.487 32 A HA 0.302 4.630 4.320 0.014 0.000 0.289 32 A C -1.691 175.967 177.584 0.124 0.000 0.888 32 A CA -0.607 51.512 52.037 0.138 0.000 0.682 32 A CB 0.155 19.215 19.000 0.100 0.000 1.078 32 A HN 0.737 nan 8.150 nan 0.000 0.359 33 Q N 0.953 120.783 119.800 0.050 0.000 2.288 33 Q HA 0.625 4.973 4.340 0.014 0.000 0.258 33 Q C -0.110 175.924 176.000 0.057 0.000 0.957 33 Q CA -0.341 55.494 55.803 0.054 0.000 0.919 33 Q CB 0.967 29.716 28.738 0.018 0.000 1.185 33 Q HN 0.802 nan 8.270 nan 0.000 0.408 34 c N 1.826 120.493 118.600 0.112 0.000 2.822 34 c HA 0.999 5.578 4.570 0.014 0.000 0.341 34 c C -0.507 173.659 174.090 0.126 0.000 1.301 34 c CA -0.622 55.793 56.329 0.143 0.000 1.706 34 c CB 1.655 44.227 42.510 0.104 0.000 2.178 34 c HN 0.989 nan 8.230 nan 0.000 0.481 35 A N 1.659 124.542 122.820 0.104 0.000 2.497 35 A HA 0.682 5.011 4.320 0.014 0.000 0.280 35 A C -3.052 174.542 177.584 0.017 0.000 1.065 35 A CA -0.852 51.212 52.037 0.045 0.000 0.781 35 A CB 0.706 19.727 19.000 0.035 0.000 1.289 35 A HN 0.648 nan 8.150 nan 0.000 0.415 36 P HA 0.245 nan 4.420 nan 0.000 0.259 36 P C -0.305 176.992 177.300 -0.005 0.000 1.211 36 P CA 0.641 63.742 63.100 0.003 0.000 0.810 36 P CB 0.544 32.244 31.700 0.001 0.000 0.815 37 V N 2.506 122.416 119.914 -0.006 0.000 3.141 37 V HA 0.592 4.720 4.120 0.014 0.000 0.312 37 V C 1.536 177.623 176.094 -0.011 0.000 1.157 37 V CA -0.165 62.125 62.300 -0.017 0.000 1.041 37 V CB 1.312 33.115 31.823 -0.034 0.000 1.071 37 V HN 0.632 nan 8.190 nan 0.000 0.441 38 G N 0.953 109.744 108.800 -0.015 0.000 2.424 38 G HA2 -0.044 3.924 3.960 0.014 0.000 0.323 38 G HA3 -0.044 3.924 3.960 0.014 0.000 0.323 38 G C 1.283 176.180 174.900 -0.004 0.000 0.949 38 G CA 1.555 46.648 45.100 -0.011 0.000 0.769 38 G HN 2.493 nan 8.290 nan 0.000 0.512 39 G N -2.500 106.299 108.800 -0.001 0.000 2.157 39 G HA2 -0.233 3.736 3.960 0.014 0.000 0.248 39 G HA3 -0.233 3.736 3.960 0.014 0.000 0.248 39 G C 0.228 175.133 174.900 0.009 0.000 0.979 39 G CA 1.009 46.112 45.100 0.005 0.000 0.650 39 G HN 0.966 nan 8.290 nan 0.000 0.529 40 Q N -0.577 119.227 119.800 0.007 0.000 2.418 40 Q HA 0.582 4.931 4.340 0.014 0.000 0.276 40 Q C -1.452 174.560 176.000 0.019 0.000 1.081 40 Q CA -0.888 54.923 55.803 0.013 0.000 0.864 40 Q CB 1.163 29.907 28.738 0.009 0.000 1.384 40 Q HN 0.166 nan 8.270 nan 0.000 0.467 41 D N 0.758 121.175 120.400 0.029 0.000 2.460 41 D HA 0.390 5.038 4.640 0.014 0.000 0.232 41 D C -1.290 175.045 176.300 0.058 0.000 1.079 41 D CA -0.072 53.954 54.000 0.043 0.000 0.864 41 D CB 1.237 42.068 40.800 0.051 0.000 1.048 41 D HN 0.524 nan 8.370 nan 0.000 0.523 42 A N 2.343 125.204 122.820 0.068 0.000 2.316 42 A HA 0.512 4.840 4.320 0.014 0.000 0.311 42 A C -0.105 177.621 177.584 0.237 0.000 1.339 42 A CA -0.533 51.567 52.037 0.104 0.000 0.960 42 A CB -0.083 18.936 19.000 0.031 0.000 1.152 42 A HN 0.678 nan 8.150 nan 0.000 0.547 43 c N 1.463 120.197 118.600 0.224 0.000 2.595 43 c HA 0.517 5.095 4.570 0.014 0.000 0.338 43 c C 0.594 174.788 174.090 0.173 0.000 1.219 43 c CA -1.028 55.423 56.329 0.202 0.000 1.811 43 c CB 1.362 43.929 42.510 0.095 0.000 2.313 43 c HN 0.870 nan 8.230 nan 0.000 0.499 44 N N 2.868 121.493 118.700 -0.124 0.000 2.415 44 N HA 0.191 4.939 4.740 0.014 0.000 0.250 44 N C -1.739 173.752 175.510 -0.032 0.000 1.127 44 N CA -1.827 51.120 53.050 -0.172 0.000 0.945 44 N CB 0.502 38.688 38.487 -0.502 0.000 1.196 44 N HN 0.423 nan 8.380 nan 0.000 0.499 45 P HA -0.002 nan 4.420 nan 0.000 0.310 45 P C -0.422 176.889 177.300 0.019 0.000 1.512 45 P CA 0.350 63.468 63.100 0.029 0.000 0.753 45 P CB -0.138 31.586 31.700 0.041 0.000 1.608 46 A N -0.219 122.603 122.820 0.003 0.000 3.389 46 A HA 0.405 4.734 4.320 0.014 0.000 0.179 46 A C 1.572 179.163 177.584 0.012 0.000 0.848 46 A CA 0.658 52.699 52.037 0.008 0.000 1.090 46 A CB -0.784 18.217 19.000 0.002 0.000 1.808 46 A HN 0.083 nan 8.150 nan 0.000 0.715 47 T N 0.259 114.818 114.554 0.009 0.000 3.577 47 T HA -0.226 4.132 4.350 0.014 0.000 0.236 47 T C 0.627 175.360 174.700 0.055 0.000 1.097 47 T CA 1.939 64.057 62.100 0.031 0.000 1.278 47 T CB -1.252 67.626 68.868 0.016 0.000 0.651 47 T HN 1.847 nan 8.240 nan 0.000 0.625 48 A N 0.509 123.356 122.820 0.046 0.000 2.310 48 A HA 0.609 4.937 4.320 0.014 0.000 0.300 48 A C 0.520 178.153 177.584 0.082 0.000 1.269 48 A CA 0.205 52.287 52.037 0.076 0.000 0.909 48 A CB 0.642 19.677 19.000 0.058 0.000 1.144 48 A HN 0.540 nan 8.150 nan 0.000 0.540 49 T N 0.958 115.572 114.554 0.101 0.000 2.551 49 T HA 0.769 5.127 4.350 0.014 0.000 0.249 49 T C -0.115 174.653 174.700 0.114 0.000 0.851 49 T CA 0.325 62.474 62.100 0.082 0.000 1.149 49 T CB 0.993 69.876 68.868 0.026 0.000 1.456 49 T HN 1.138 nan 8.240 nan 0.000 0.514 50 S N 0.372 116.083 115.700 0.020 0.000 2.595 50 S HA 0.870 5.349 4.470 0.014 0.000 0.281 50 S C -1.303 173.218 174.600 -0.132 0.000 1.117 50 S CA -0.825 57.298 58.200 -0.128 0.000 0.873 50 S CB 1.625 64.730 63.200 -0.158 0.000 1.108 50 S HN 0.916 nan 8.310 nan 0.000 0.477 51 F N -1.522 118.230 119.950 -0.330 0.000 2.686 51 F HA 0.882 5.413 4.527 0.007 0.000 0.311 51 F C -0.896 174.804 175.800 -0.166 0.000 1.128 51 F CA -0.646 57.180 58.000 -0.290 0.000 0.946 51 F CB 1.385 40.093 39.000 -0.486 0.000 1.336 51 F HN 0.817 nan 8.300 nan 0.000 0.457 52 T N -0.688 113.950 114.554 0.141 0.000 2.893 52 T HA 0.664 5.023 4.350 0.014 0.000 0.293 52 T C -0.417 174.429 174.700 0.243 0.000 1.027 52 T CA -0.164 61.980 62.100 0.072 0.000 0.988 52 T CB 1.340 70.191 68.868 -0.027 0.000 1.043 52 T HN 1.130 nan 8.240 nan 0.000 0.461 53 T N 1.111 115.813 114.554 0.245 0.000 2.816 53 T HA 0.559 4.918 4.350 0.014 0.000 0.282 53 T C 0.009 174.785 174.700 0.126 0.000 0.993 53 T CA -0.586 61.648 62.100 0.224 0.000 0.994 53 T CB 0.307 69.324 68.868 0.248 0.000 1.025 53 T HN 0.837 nan 8.240 nan 0.000 0.529 54 D N -0.219 120.241 120.400 0.101 0.000 2.529 54 D HA 0.525 5.173 4.640 0.014 0.000 0.273 54 D C 1.505 177.838 176.300 0.055 0.000 1.197 54 D CA -0.637 53.402 54.000 0.065 0.000 1.070 54 D CB 0.168 41.001 40.800 0.054 0.000 1.134 54 D HN 0.563 nan 8.370 nan 0.000 0.590 55 A N -0.484 122.359 122.820 0.039 0.000 2.214 55 A HA -0.194 4.134 4.320 0.014 0.000 0.221 55 A C 1.777 179.382 177.584 0.035 0.000 1.167 55 A CA 2.446 54.502 52.037 0.031 0.000 0.670 55 A CB -1.099 17.915 19.000 0.023 0.000 0.797 55 A HN 0.543 nan 8.150 nan 0.000 0.477 56 S N -3.385 112.340 115.700 0.042 0.000 3.066 56 S HA 0.547 5.026 4.470 0.014 0.000 0.235 56 S C 1.064 175.697 174.600 0.055 0.000 0.995 56 S CA 1.160 59.384 58.200 0.040 0.000 0.835 56 S CB -0.053 63.166 63.200 0.031 0.000 0.814 56 S HN 2.134 nan 8.310 nan 0.000 0.594 57 G N 0.454 109.293 108.800 0.065 0.000 2.362 57 G HA2 0.454 4.422 3.960 0.014 0.000 0.517 57 G HA3 0.454 4.422 3.960 0.014 0.000 0.517 57 G C 0.340 175.278 174.900 0.064 0.000 1.256 57 G CA 0.507 45.659 45.100 0.087 0.000 1.027 57 G HN 1.747 nan 8.290 nan 0.000 0.491 58 A N -2.072 120.783 122.820 0.059 0.000 3.614 58 A HA 0.381 4.710 4.320 0.014 0.000 0.246 58 A C 2.393 179.988 177.584 0.018 0.000 1.044 58 A CA 1.423 53.474 52.037 0.025 0.000 1.548 58 A CB -2.072 16.936 19.000 0.013 0.000 0.974 58 A HN 2.968 nan 8.150 nan 0.000 0.844 59 A N -0.991 121.872 122.820 0.072 0.000 2.712 59 A HA 0.243 4.572 4.320 0.014 0.000 0.253 59 A C 0.519 178.108 177.584 0.008 0.000 1.822 59 A CA 1.565 53.654 52.037 0.087 0.000 1.984 59 A CB -0.366 18.736 19.000 0.170 0.000 1.261 59 A HN 2.063 nan 8.150 nan 0.000 0.560 60 S N 0.272 116.002 115.700 0.049 0.000 2.677 60 S HA 0.740 5.218 4.470 0.014 0.000 0.283 60 S C -0.692 173.935 174.600 0.044 0.000 1.159 60 S CA 0.062 58.213 58.200 -0.081 0.000 1.001 60 S CB 0.844 64.002 63.200 -0.070 0.000 1.032 60 S HN 1.391 nan 8.310 nan 0.000 0.487 61 F N -0.268 119.612 119.950 -0.117 0.000 2.869 61 F HA 0.879 5.410 4.527 0.007 0.000 0.325 61 F C -0.086 175.677 175.800 -0.060 0.000 1.184 61 F CA -1.020 56.930 58.000 -0.083 0.000 0.951 61 F CB 0.502 39.440 39.000 -0.102 0.000 1.421 61 F HN 0.344 nan 8.300 nan 0.000 0.501 62 S N -0.896 114.911 115.700 0.178 0.000 2.801 62 S HA 0.842 5.320 4.470 0.014 0.000 0.312 62 S C -0.892 173.818 174.600 0.184 0.000 1.112 62 S CA -0.226 58.018 58.200 0.073 0.000 0.943 62 S CB 1.771 65.001 63.200 0.050 0.000 1.269 62 S HN 1.008 nan 8.310 nan 0.000 0.558 63 T N -1.359 113.230 114.554 0.059 0.000 3.237 63 T HA 0.558 4.916 4.350 0.014 0.000 0.319 63 T C -0.670 174.054 174.700 0.040 0.000 1.037 63 T CA -0.654 61.469 62.100 0.038 0.000 1.048 63 T CB 0.667 69.558 68.868 0.037 0.000 1.081 63 T HN 0.538 nan 8.240 nan 0.000 0.455 64 V N 3.103 123.045 119.914 0.047 0.000 3.336 64 V HA 0.886 5.015 4.120 0.014 0.000 0.314 64 V C -0.875 175.310 176.094 0.153 0.000 1.088 64 V CA -0.869 61.484 62.300 0.089 0.000 1.033 64 V CB 1.615 33.508 31.823 0.118 0.000 1.181 64 V HN 1.076 nan 8.190 nan 0.000 0.449 65 R N 1.532 122.178 120.500 0.243 0.000 2.698 65 R HA 0.365 4.713 4.340 0.014 0.000 0.275 65 R C 0.244 176.727 176.300 0.306 0.000 1.001 65 R CA -0.708 55.550 56.100 0.263 0.000 0.896 65 R CB 1.782 32.175 30.300 0.156 0.000 1.218 65 R HN 0.842 nan 8.270 nan 0.000 0.462 66 K N 0.627 121.153 120.400 0.210 0.000 2.155 66 K HA -0.031 4.298 4.320 0.014 0.000 0.203 66 K C 0.241 176.680 176.600 -0.268 0.000 1.052 66 K CA 1.196 57.308 56.287 -0.291 0.000 0.948 66 K CB 0.306 32.810 32.500 0.006 0.000 0.728 66 K HN 0.599 nan 8.250 nan 0.000 0.448 67 S N -1.010 114.684 115.700 -0.010 0.000 2.546 67 S HA 0.477 4.955 4.470 0.014 0.000 0.272 67 S C -0.996 173.686 174.600 0.136 0.000 1.140 67 S CA -1.020 57.165 58.200 -0.026 0.000 0.920 67 S CB 1.136 64.291 63.200 -0.075 0.000 1.083 67 S HN 0.291 nan 8.310 nan 0.000 0.476 68 Y N -0.407 119.864 120.300 -0.048 0.000 2.725 68 Y HA 0.869 5.428 4.550 0.015 0.000 0.333 68 Y C -0.620 175.269 175.900 -0.018 0.000 1.242 68 Y CA -1.415 56.674 58.100 -0.019 0.000 1.059 68 Y CB 0.551 39.010 38.460 -0.002 0.000 1.306 68 Y HN 0.919 nan 8.280 nan 0.000 0.454 69 A N 1.373 124.254 122.820 0.102 0.000 2.362 69 A HA 0.582 4.911 4.320 0.014 0.000 0.276 69 A C 0.645 178.252 177.584 0.039 0.000 1.153 69 A CA 0.030 52.075 52.037 0.013 0.000 0.813 69 A CB -0.592 18.446 19.000 0.063 0.000 1.081 69 A HN 1.332 nan 8.150 nan 0.000 0.507 70 G N 0.723 109.471 108.800 -0.087 0.000 2.614 70 G HA2 0.448 4.416 3.960 0.014 0.000 0.239 70 G HA3 0.448 4.416 3.960 0.014 0.000 0.239 70 G C -0.154 174.779 174.900 0.055 0.000 1.240 70 G CA 0.067 45.145 45.100 -0.037 0.000 0.842 70 G HN 0.890 nan 8.290 nan 0.000 0.584 71 Q N -0.537 119.313 119.800 0.085 0.000 2.913 71 Q HA 0.163 4.512 4.340 0.014 0.000 0.208 71 Q C -0.035 176.006 176.000 0.068 0.000 0.848 71 Q CA -0.454 55.391 55.803 0.069 0.000 1.227 71 Q CB 0.775 29.561 28.738 0.080 0.000 1.647 71 Q HN 0.926 nan 8.270 nan 0.000 0.591 72 T N -0.438 114.141 114.554 0.042 0.000 2.766 72 T HA 0.324 4.682 4.350 0.014 0.000 0.295 72 T C -1.353 173.360 174.700 0.023 0.000 1.024 72 T CA -0.897 61.224 62.100 0.035 0.000 1.018 72 T CB 0.453 69.334 68.868 0.022 0.000 1.002 72 T HN 0.345 nan 8.240 nan 0.000 0.532 73 P HA -0.109 nan 4.420 nan 0.000 0.218 73 P C 1.839 179.126 177.300 -0.021 0.000 1.148 73 P CA 1.003 64.096 63.100 -0.011 0.000 0.822 73 P CB -0.160 31.527 31.700 -0.021 0.000 0.784 74 S N -0.914 114.779 115.700 -0.012 0.000 2.368 74 S HA -0.084 4.395 4.470 0.014 0.000 0.226 74 S C 1.701 176.294 174.600 -0.013 0.000 1.044 74 S CA 2.460 60.652 58.200 -0.014 0.000 1.062 74 S CB -0.929 62.267 63.200 -0.007 0.000 0.931 74 S HN 0.443 nan 8.310 nan 0.000 0.440 75 G N -1.079 107.718 108.800 -0.003 0.000 2.370 75 G HA2 -0.139 3.830 3.960 0.014 0.000 0.174 75 G HA3 -0.139 3.830 3.960 0.014 0.000 0.174 75 G C 0.301 175.204 174.900 0.005 0.000 1.002 75 G CA 0.346 45.446 45.100 -0.000 0.000 0.730 75 G HN 0.813 nan 8.290 nan 0.000 0.497 76 T N 3.292 117.849 114.554 0.005 0.000 2.729 76 T HA 0.587 4.945 4.350 0.014 0.000 0.296 76 T C -1.724 172.982 174.700 0.010 0.000 0.928 76 T CA -1.225 60.878 62.100 0.005 0.000 1.045 76 T CB 1.284 70.153 68.868 0.002 0.000 0.902 76 T HN 0.156 nan 8.240 nan 0.000 0.500 77 P HA 0.044 nan 4.420 nan 0.000 0.267 77 P C 0.571 177.873 177.300 0.004 0.000 1.200 77 P CA -0.318 62.790 63.100 0.012 0.000 0.772 77 P CB 1.236 32.942 31.700 0.010 0.000 0.855 78 V N 1.508 121.422 119.914 -0.000 0.000 2.870 78 V HA 0.632 4.760 4.120 0.014 0.000 0.232 78 V C 0.484 176.560 176.094 -0.030 0.000 1.161 78 V CA 1.557 63.849 62.300 -0.014 0.000 1.204 78 V CB 0.236 32.051 31.823 -0.014 0.000 1.003 78 V HN 0.904 nan 8.190 nan 0.000 0.499 79 G N 0.157 108.929 108.800 -0.047 0.000 2.324 79 G HA2 0.334 4.302 3.960 0.014 0.000 0.293 79 G HA3 0.334 4.302 3.960 0.014 0.000 0.293 79 G C -0.705 174.123 174.900 -0.120 0.000 1.297 79 G CA -0.110 44.950 45.100 -0.066 0.000 0.853 79 G HN 1.247 nan 8.290 nan 0.000 0.535 80 S N -1.398 114.226 115.700 -0.126 0.000 2.572 80 S HA 0.571 5.049 4.470 0.014 0.000 0.279 80 S C -0.120 174.316 174.600 -0.273 0.000 1.341 80 S CA -0.410 57.675 58.200 -0.191 0.000 1.043 80 S CB 1.672 64.794 63.200 -0.130 0.000 0.887 80 S HN 1.372 nan 8.310 nan 0.000 0.516 81 V N 2.340 121.983 119.914 -0.452 0.000 2.525 81 V HA 0.348 4.476 4.120 0.014 0.000 0.299 81 V C -0.678 175.182 176.094 -0.390 0.000 1.034 81 V CA -0.719 61.299 62.300 -0.470 0.000 0.863 81 V CB 1.784 33.174 31.823 -0.722 0.000 0.999 81 V HN 0.999 nan 8.190 nan 0.000 0.423 82 D N 3.472 123.722 120.400 -0.251 0.000 2.428 82 D HA 0.176 4.825 4.640 0.014 0.000 0.221 82 D C 0.898 177.056 176.300 -0.238 0.000 1.123 82 D CA -0.265 53.605 54.000 -0.218 0.000 0.869 82 D CB 1.574 42.286 40.800 -0.147 0.000 1.032 82 D HN 0.651 nan 8.370 nan 0.000 0.506 83 c N 3.125 121.502 118.600 -0.371 0.000 2.434 83 c HA -0.057 4.521 4.570 0.014 0.000 0.298 83 c C 2.272 176.182 174.090 -0.299 0.000 1.495 83 c CA 0.642 56.697 56.329 -0.457 0.000 1.756 83 c CB -1.468 40.376 42.510 -1.110 0.000 1.647 83 c HN 0.697 nan 8.230 nan 0.000 0.579 84 A N -0.755 121.934 122.820 -0.219 0.000 2.072 84 A HA -0.021 4.307 4.320 0.014 0.000 0.216 84 A C 2.206 179.764 177.584 -0.043 0.000 1.156 84 A CA 2.015 54.005 52.037 -0.079 0.000 0.701 84 A CB -0.312 18.651 19.000 -0.063 0.000 0.816 84 A HN 0.501 nan 8.150 nan 0.000 0.458 85 T N -1.638 112.876 114.554 -0.067 0.000 3.115 85 T HA 0.121 4.480 4.350 0.014 0.000 0.256 85 T C -0.258 174.416 174.700 -0.043 0.000 0.970 85 T CA 0.027 62.100 62.100 -0.044 0.000 1.010 85 T CB -0.172 68.667 68.868 -0.049 0.000 1.151 85 T HN 0.244 nan 8.240 nan 0.000 0.479 86 D N 2.349 122.709 120.400 -0.068 0.000 2.341 86 D HA 0.440 5.088 4.640 0.014 0.000 0.245 86 D C -0.136 176.148 176.300 -0.028 0.000 1.106 86 D CA 0.012 53.978 54.000 -0.056 0.000 0.905 86 D CB 1.407 42.154 40.800 -0.089 0.000 1.202 86 D HN 0.422 nan 8.370 nan 0.000 0.426 87 A N 2.321 125.134 122.820 -0.011 0.000 2.797 87 A HA 0.224 4.552 4.320 0.014 0.000 0.296 87 A C 0.322 177.918 177.584 0.021 0.000 1.580 87 A CA -0.462 51.580 52.037 0.008 0.000 1.277 87 A CB -0.607 18.391 19.000 -0.004 0.000 1.101 87 A HN 0.542 nan 8.150 nan 0.000 0.562 88 c N 2.589 121.225 118.600 0.060 0.000 2.534 88 c HA 0.670 5.248 4.570 0.014 0.000 0.385 88 c C 0.788 174.941 174.090 0.104 0.000 1.264 88 c CA 0.133 56.530 56.329 0.112 0.000 2.342 88 c CB 0.270 42.881 42.510 0.169 0.000 2.564 88 c HN 1.120 nan 8.230 nan 0.000 0.603 89 N N 0.125 118.884 118.700 0.098 0.000 3.339 89 N HA 0.596 5.344 4.740 0.014 0.000 0.275 89 N C -2.033 173.544 175.510 0.111 0.000 1.514 89 N CA -0.735 52.357 53.050 0.070 0.000 0.879 89 N CB 0.502 38.968 38.487 -0.036 0.000 1.557 89 N HN 0.382 nan 8.380 nan 0.000 0.524 90 L N -0.024 121.293 121.223 0.157 0.000 2.446 90 L HA 0.818 5.166 4.340 0.014 0.000 0.268 90 L C -0.130 177.017 176.870 0.462 0.000 0.975 90 L CA -0.030 54.966 54.840 0.261 0.000 0.848 90 L CB 1.448 43.649 42.059 0.237 0.000 1.225 90 L HN 0.941 nan 8.230 nan 0.000 0.410 91 G N 2.435 111.479 108.800 0.407 0.000 2.509 91 G HA2 0.908 4.876 3.960 0.014 0.000 0.328 91 G HA3 0.908 4.876 3.960 0.014 0.000 0.328 91 G C -1.433 173.629 174.900 0.270 0.000 1.194 91 G CA -0.100 45.257 45.100 0.430 0.000 0.967 91 G HN 0.889 nan 8.290 nan 0.000 0.488 92 A N -1.173 121.715 122.820 0.112 0.000 2.594 92 A HA 0.976 5.304 4.320 0.014 0.000 0.296 92 A C -0.088 177.514 177.584 0.031 0.000 1.056 92 A CA 0.339 52.395 52.037 0.032 0.000 0.693 92 A CB 1.333 20.200 19.000 -0.222 0.000 1.278 92 A HN 2.500 nan 8.150 nan 0.000 0.408 93 G N 0.404 109.307 108.800 0.171 0.000 2.345 93 G HA2 0.536 4.504 3.960 0.014 0.000 0.285 93 G HA3 0.536 4.504 3.960 0.014 0.000 0.285 93 G C -0.929 174.167 174.900 0.327 0.000 1.297 93 G CA 0.127 45.419 45.100 0.321 0.000 0.875 93 G HN 1.678 nan 8.290 nan 0.000 0.506 94 N N -3.083 115.749 118.700 0.221 0.000 3.664 94 N HA 0.408 5.157 4.740 0.014 0.000 0.334 94 N C 1.072 176.616 175.510 0.057 0.000 1.536 94 N CA 0.168 53.274 53.050 0.092 0.000 0.649 94 N CB 0.648 39.033 38.487 -0.170 0.000 3.017 94 N HN 0.646 nan 8.380 nan 0.000 0.574 95 S N -1.151 114.552 115.700 0.006 0.000 2.558 95 S HA 0.192 4.670 4.470 0.014 0.000 0.217 95 S C 1.604 176.207 174.600 0.006 0.000 0.975 95 S CA 0.322 58.525 58.200 0.005 0.000 0.912 95 S CB 0.016 63.210 63.200 -0.011 0.000 0.776 95 S HN 0.674 nan 8.310 nan 0.000 0.526 96 G N 1.792 110.593 108.800 0.002 0.000 2.447 96 G HA2 0.389 4.358 3.960 0.014 0.000 0.211 96 G HA3 0.389 4.358 3.960 0.014 0.000 0.211 96 G C 0.148 175.085 174.900 0.062 0.000 1.184 96 G CA 0.567 45.680 45.100 0.022 0.000 0.813 96 G HN 0.488 nan 8.290 nan 0.000 0.540 97 L N -2.365 118.925 121.223 0.111 0.000 2.506 97 L HA 0.456 4.804 4.340 0.014 0.000 0.257 97 L C 0.218 177.160 176.870 0.119 0.000 0.964 97 L CA -1.405 53.498 54.840 0.106 0.000 0.836 97 L CB 0.746 42.870 42.059 0.109 0.000 1.384 97 L HN 0.177 nan 8.230 nan 0.000 0.410 98 N N 1.573 120.315 118.700 0.069 0.000 2.171 98 N HA -0.075 4.674 4.740 0.014 0.000 0.184 98 N C 0.970 176.502 175.510 0.036 0.000 1.021 98 N CA 1.696 54.782 53.050 0.060 0.000 0.854 98 N CB 0.483 38.985 38.487 0.024 0.000 0.994 98 N HN 0.721 nan 8.380 nan 0.000 0.426 99 L N -1.487 119.739 121.223 0.004 0.000 4.383 99 L HA -0.220 4.128 4.340 0.014 0.000 0.402 99 L C 0.507 177.388 176.870 0.019 0.000 0.803 99 L CA 0.327 55.145 54.840 -0.036 0.000 2.175 99 L CB -1.701 40.264 42.059 -0.157 0.000 1.434 99 L HN 0.571 nan 8.230 nan 0.000 0.591 100 G N -0.694 108.092 108.800 -0.023 0.000 2.888 100 G HA2 -0.228 3.740 3.960 0.014 0.000 0.441 100 G HA3 -0.228 3.740 3.960 0.014 0.000 0.441 100 G C -0.282 174.658 174.900 0.067 0.000 1.461 100 G CA 0.216 45.244 45.100 -0.119 0.000 0.897 100 G HN 0.920 nan 8.290 nan 0.000 0.547 101 H N -2.455 116.751 119.070 0.227 0.000 3.436 101 H HA 0.849 5.414 4.556 0.014 0.000 0.312 101 H C -0.610 174.799 175.328 0.134 0.000 1.675 101 H CA -0.544 55.666 56.048 0.270 0.000 1.361 101 H CB 1.844 31.722 29.762 0.194 0.000 1.731 101 H HN 1.530 nan 8.280 nan 0.000 0.732 102 V N -0.430 119.651 119.914 0.280 0.000 2.924 102 V HA 0.584 4.712 4.120 0.014 0.000 0.300 102 V C -0.743 175.382 176.094 0.050 0.000 1.227 102 V CA 0.069 62.416 62.300 0.078 0.000 0.954 102 V CB 1.273 33.020 31.823 -0.127 0.000 1.055 102 V HN 1.240 nan 8.190 nan 0.000 0.429 103 A N 6.027 128.869 122.820 0.038 0.000 3.591 103 A HA 1.036 5.364 4.320 0.014 0.000 0.163 103 A C -0.176 177.420 177.584 0.019 0.000 1.876 103 A CA 0.239 52.297 52.037 0.035 0.000 1.380 103 A CB 0.050 19.072 19.000 0.037 0.000 1.777 103 A HN 2.359 nan 8.150 nan 0.000 0.720 104 L N -3.333 117.908 121.223 0.029 0.000 5.726 104 L HA 0.050 4.398 4.340 0.014 0.000 0.240 104 L C -0.247 176.652 176.870 0.048 0.000 1.212 104 L CA 0.068 54.909 54.840 0.002 0.000 0.653 104 L CB -2.996 39.031 42.059 -0.053 0.000 1.390 104 L HN 0.931 nan 8.230 nan 0.000 0.176 105 T N 1.250 115.828 114.554 0.040 0.000 2.918 105 T HA 0.391 4.749 4.350 0.014 0.000 0.431 105 T C 0.405 175.190 174.700 0.142 0.000 1.064 105 T CA 1.581 63.736 62.100 0.092 0.000 1.143 105 T CB 0.461 69.357 68.868 0.046 0.000 1.192 105 T HN 0.703 nan 8.240 nan 0.000 0.515 106 F N -1.337 118.616 119.950 0.004 0.000 3.578 106 F HA 0.618 5.153 4.527 0.014 0.000 0.328 106 F C 0.454 176.258 175.800 0.006 0.000 1.214 106 F CA 0.264 58.269 58.000 0.009 0.000 0.929 106 F CB 1.235 40.246 39.000 0.018 0.000 1.612 106 F HN 0.955 nan 8.300 nan 0.000 0.524 107 G N 0.000 109.033 108.800 0.389 0.000 5.446 107 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 107 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 107 G CA 0.000 45.155 45.100 0.091 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925