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 3m7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQCPRCQRN LAADEFYAGS SKMCKGCMTW QNLSYNANKE GHANTFTKAT DATA SEQUENCE FLAWYGLSAQ RHCGYCGISE AGFTSLHRTN PRGYHIQCLG VDRSDSFEGY DATA SEQUENCE SPQNARLACF ICNRIKSNIF SASEMDVLGE AISKAWHGRG IA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 T N 0.821 115.414 114.554 0.066 0.000 2.928 2 T HA 0.415 4.766 4.350 0.001 0.000 0.284 2 T C -0.521 174.253 174.700 0.124 0.000 1.008 2 T CA -0.433 61.665 62.100 -0.003 0.000 1.057 2 T CB 2.006 70.721 68.868 -0.255 0.000 1.018 2 T HN 0.273 nan 8.240 nan 0.000 0.493 3 Q N 0.725 120.571 119.800 0.076 0.000 2.261 3 Q HA 0.344 4.685 4.340 0.001 0.000 0.252 3 Q C -0.483 175.639 176.000 0.204 0.000 0.915 3 Q CA -0.647 55.234 55.803 0.130 0.000 0.915 3 Q CB 0.678 29.455 28.738 0.064 0.000 1.204 3 Q HN 0.819 nan 8.270 nan 0.000 0.421 4 C N 7.107 126.578 119.300 0.284 0.000 2.499 4 C HA 0.388 4.849 4.460 0.001 0.000 0.386 4 C C -1.193 173.890 174.990 0.154 0.000 1.293 4 C CA -1.787 57.414 59.018 0.305 0.000 1.884 4 C CB 0.246 28.119 27.740 0.220 0.000 2.509 4 C HN 0.788 nan 8.230 nan 0.000 0.566 5 P HA -0.067 nan 4.420 nan 0.000 0.230 5 P C 1.182 178.524 177.300 0.070 0.000 1.158 5 P CA 1.009 64.155 63.100 0.077 0.000 0.769 5 P CB 0.160 31.896 31.700 0.061 0.000 0.807 6 R N 0.854 121.405 120.500 0.085 0.000 2.074 6 R HA -0.000 4.340 4.340 0.001 0.000 0.218 6 R C 2.274 178.607 176.300 0.056 0.000 1.137 6 R CA 1.756 57.899 56.100 0.071 0.000 0.998 6 R CB -1.306 29.044 30.300 0.083 0.000 0.895 6 R HN 0.234 nan 8.270 nan 0.000 0.442 7 C N -0.117 119.214 119.300 0.051 0.000 2.563 7 C HA 0.335 4.796 4.460 0.001 0.000 0.268 7 C C 0.451 175.456 174.990 0.025 0.000 1.365 7 C CA -0.187 58.846 59.018 0.025 0.000 1.754 7 C CB 0.443 28.187 27.740 0.007 0.000 1.932 7 C HN 0.611 nan 8.230 nan 0.000 0.536 8 Q N -0.426 119.400 119.800 0.043 0.000 2.374 8 Q HA -0.191 4.149 4.340 0.001 0.000 0.218 8 Q C -0.132 175.891 176.000 0.039 0.000 0.691 8 Q CA 1.279 57.107 55.803 0.041 0.000 1.340 8 Q CB -1.652 27.101 28.738 0.026 0.000 1.498 8 Q HN 0.820 nan 8.270 nan 0.000 0.739 9 R N 1.323 121.845 120.500 0.036 0.000 2.490 9 R HA 0.255 4.595 4.340 0.001 0.000 0.280 9 R C 0.487 176.821 176.300 0.057 0.000 1.077 9 R CA -0.469 55.646 56.100 0.025 0.000 1.065 9 R CB 0.399 30.695 30.300 -0.006 0.000 1.003 9 R HN 0.008 nan 8.270 nan 0.000 0.470 10 N N 3.092 121.818 118.700 0.043 0.000 2.411 10 N HA 0.220 4.961 4.740 0.001 0.000 0.259 10 N C -1.234 174.311 175.510 0.058 0.000 1.103 10 N CA 0.081 53.167 53.050 0.060 0.000 0.954 10 N CB 0.437 38.946 38.487 0.036 0.000 1.085 10 N HN 0.373 nan 8.380 nan 0.000 0.485 11 L N 1.371 122.665 121.223 0.119 0.000 2.424 11 L HA 0.655 4.995 4.340 0.001 0.000 0.258 11 L C 0.194 177.172 176.870 0.180 0.000 0.995 11 L CA -1.285 53.611 54.840 0.092 0.000 0.821 11 L CB 1.719 43.759 42.059 -0.032 0.000 1.383 11 L HN 0.370 nan 8.230 nan 0.000 0.410 12 A N 0.877 123.749 122.820 0.088 0.000 2.386 12 A HA 0.563 4.884 4.320 0.001 0.000 0.246 12 A C 1.297 179.002 177.584 0.202 0.000 1.089 12 A CA 0.498 52.597 52.037 0.103 0.000 0.790 12 A CB 0.531 19.549 19.000 0.030 0.000 1.042 12 A HN 0.999 nan 8.150 nan 0.000 0.497 13 A N 0.715 123.635 122.820 0.167 0.000 1.948 13 A HA -0.215 4.106 4.320 0.001 0.000 0.220 13 A C 1.515 179.197 177.584 0.163 0.000 1.177 13 A CA 2.242 54.396 52.037 0.196 0.000 0.636 13 A CB -0.752 18.298 19.000 0.083 0.000 0.815 13 A HN 0.941 nan 8.150 nan 0.000 0.449 14 D N -0.761 119.671 120.400 0.053 0.000 2.371 14 D HA -0.077 4.563 4.640 0.001 0.000 0.221 14 D C 1.230 177.466 176.300 -0.107 0.000 0.986 14 D CA 1.166 55.152 54.000 -0.023 0.000 0.899 14 D CB -0.250 40.522 40.800 -0.047 0.000 0.902 14 D HN 0.435 nan 8.370 nan 0.000 0.530 15 E N -1.163 118.948 120.200 -0.148 0.000 2.479 15 E HA 0.209 4.560 4.350 0.001 0.000 0.193 15 E C -0.654 175.568 176.600 -0.630 0.000 1.049 15 E CA -0.165 56.009 56.400 -0.376 0.000 0.870 15 E CB 0.013 29.455 29.700 -0.431 0.000 0.944 15 E HN 0.196 nan 8.360 nan 0.000 0.492 16 F N -0.874 118.977 119.950 -0.165 0.000 2.541 16 F HA 0.417 4.944 4.527 0.001 0.000 0.331 16 F C 0.056 175.727 175.800 -0.214 0.000 1.057 16 F CA -1.129 56.763 58.000 -0.180 0.000 0.975 16 F CB 0.848 39.813 39.000 -0.058 0.000 1.246 16 F HN -0.192 nan 8.300 nan 0.000 0.484 17 Y N -0.053 120.359 120.300 0.185 0.000 2.300 17 Y HA 0.384 4.934 4.550 0.000 0.000 0.328 17 Y C 1.053 176.992 175.900 0.066 0.000 1.270 17 Y CA -0.308 57.836 58.100 0.074 0.000 1.352 17 Y CB 0.973 39.452 38.460 0.033 0.000 1.286 17 Y HN 0.676 nan 8.280 nan 0.000 0.536 18 A N 1.650 124.604 122.820 0.224 0.000 2.123 18 A HA 0.195 4.516 4.320 0.001 0.000 0.214 18 A C 1.377 179.024 177.584 0.105 0.000 1.152 18 A CA 0.896 53.018 52.037 0.141 0.000 0.728 18 A CB -0.912 18.172 19.000 0.139 0.000 0.814 18 A HN 0.880 nan 8.150 nan 0.000 0.464 19 G N -0.790 108.065 108.800 0.091 0.000 2.531 19 G HA2 0.313 4.273 3.960 0.001 0.000 0.253 19 G HA3 0.313 4.273 3.960 0.001 0.000 0.253 19 G C 1.019 175.918 174.900 -0.001 0.000 1.439 19 G CA 0.546 45.651 45.100 0.009 0.000 1.056 19 G HN 0.623 nan 8.290 nan 0.000 0.555 20 S N -1.055 114.611 115.700 -0.057 0.000 2.650 20 S HA 0.183 4.654 4.470 0.001 0.000 0.219 20 S C 0.914 175.493 174.600 -0.035 0.000 0.960 20 S CA -0.021 58.152 58.200 -0.045 0.000 0.925 20 S CB -0.123 63.039 63.200 -0.062 0.000 0.775 20 S HN 0.269 nan 8.310 nan 0.000 0.525 21 S N 1.835 117.520 115.700 -0.024 0.000 2.549 21 S HA 0.253 4.724 4.470 0.001 0.000 0.283 21 S C 0.892 175.562 174.600 0.117 0.000 1.320 21 S CA -0.445 57.772 58.200 0.028 0.000 1.058 21 S CB 1.036 64.252 63.200 0.026 0.000 0.882 21 S HN 0.486 nan 8.310 nan 0.000 0.498 22 K N 1.343 121.804 120.400 0.102 0.000 2.334 22 K HA 0.149 4.469 4.320 0.001 0.000 0.195 22 K C 0.583 177.314 176.600 0.218 0.000 1.045 22 K CA 0.291 56.647 56.287 0.114 0.000 1.004 22 K CB 0.088 32.621 32.500 0.055 0.000 0.837 22 K HN 0.688 nan 8.250 nan 0.000 0.510 23 M N 1.200 120.932 119.600 0.220 0.000 2.238 23 M HA 0.193 4.673 4.480 0.001 0.000 0.347 23 M C 0.570 177.033 176.300 0.272 0.000 1.173 23 M CA -0.796 54.642 55.300 0.229 0.000 1.147 23 M CB 0.119 32.819 32.600 0.165 0.000 1.547 23 M HN -0.004 nan 8.290 nan 0.000 0.455 24 C N 2.545 121.901 119.300 0.093 0.000 2.639 24 C HA 0.284 4.744 4.460 0.001 0.000 0.360 24 C C 1.524 176.399 174.990 -0.190 0.000 1.351 24 C CA -0.505 58.335 59.018 -0.297 0.000 2.408 24 C CB 0.246 27.637 27.740 -0.582 0.000 2.517 24 C HN 1.101 nan 8.230 nan 0.000 0.696 25 K N 1.298 121.469 120.400 -0.382 0.000 2.097 25 K HA -0.008 4.312 4.320 0.001 0.000 0.206 25 K C 2.243 178.850 176.600 0.011 0.000 1.049 25 K CA 1.896 58.026 56.287 -0.262 0.000 0.933 25 K CB -0.565 31.772 32.500 -0.271 0.000 0.717 25 K HN 0.941 nan 8.250 nan 0.000 0.442 26 G N 0.889 109.709 108.800 0.034 0.000 2.418 26 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 26 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 26 G C 1.603 176.583 174.900 0.134 0.000 1.158 26 G CA 0.927 46.074 45.100 0.078 0.000 0.771 26 G HN 0.316 nan 8.290 nan 0.000 0.545 27 C N -0.155 119.201 119.300 0.094 0.000 2.446 27 C HA 0.065 4.525 4.460 0.001 0.000 0.277 27 C C 2.773 177.845 174.990 0.137 0.000 1.275 27 C CA 1.248 60.351 59.018 0.141 0.000 1.727 27 C CB -0.607 27.195 27.740 0.104 0.000 2.010 27 C HN 0.546 nan 8.230 nan 0.000 0.486 28 M N 0.988 120.661 119.600 0.122 0.000 2.132 28 M HA -0.117 4.363 4.480 0.001 0.000 0.263 28 M C 2.028 178.340 176.300 0.020 0.000 1.065 28 M CA 1.999 57.364 55.300 0.108 0.000 1.122 28 M CB -0.797 31.967 32.600 0.274 0.000 1.365 28 M HN 0.298 nan 8.290 nan 0.000 0.411 29 T N -0.177 114.381 114.554 0.007 0.000 2.777 29 T HA -0.190 4.160 4.350 0.001 0.000 0.266 29 T C 1.458 175.971 174.700 -0.311 0.000 1.040 29 T CA 1.558 63.582 62.100 -0.128 0.000 1.141 29 T CB -0.649 68.084 68.868 -0.225 0.000 0.868 29 T HN 0.683 nan 8.240 nan 0.000 0.444 30 W N 2.083 123.120 121.300 -0.440 0.000 2.358 30 W HA -0.193 4.467 4.660 0.000 0.000 0.303 30 W C 2.206 178.480 176.519 -0.408 0.000 1.208 30 W CA 1.446 58.392 57.345 -0.666 0.000 1.274 30 W CB -0.334 28.918 29.460 -0.348 0.000 1.138 30 W HN 0.319 nan 8.180 nan 0.000 0.515 31 Q N 0.558 120.162 119.800 -0.326 0.000 2.096 31 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 31 Q C 1.938 177.722 176.000 -0.360 0.000 0.982 31 Q CA 1.971 57.566 55.803 -0.347 0.000 0.850 31 Q CB -0.420 28.236 28.738 -0.135 0.000 0.901 31 Q HN 0.188 nan 8.270 nan 0.000 0.422 32 N N 0.710 119.233 118.700 -0.294 0.000 2.120 32 N HA -0.163 4.578 4.740 0.001 0.000 0.188 32 N C 1.871 177.196 175.510 -0.309 0.000 1.024 32 N CA 0.997 53.916 53.050 -0.218 0.000 0.852 32 N CB -0.396 37.993 38.487 -0.163 0.000 1.003 32 N HN 0.297 nan 8.380 nan 0.000 0.424 33 L N 0.905 121.789 121.223 -0.564 0.000 2.012 33 L HA -0.194 4.147 4.340 0.001 0.000 0.210 33 L C 2.133 178.556 176.870 -0.744 0.000 1.073 33 L CA 1.258 55.604 54.840 -0.823 0.000 0.748 33 L CB -0.317 41.049 42.059 -1.155 0.000 0.891 33 L HN 0.057 nan 8.230 nan 0.000 0.431 34 S N -1.090 114.089 115.700 -0.868 0.000 2.348 34 S HA -0.271 4.199 4.470 0.001 0.000 0.221 34 S C 1.748 176.161 174.600 -0.311 0.000 1.033 34 S CA 1.652 59.444 58.200 -0.681 0.000 1.010 34 S CB -0.674 62.022 63.200 -0.840 0.000 0.891 34 S HN 0.587 nan 8.310 nan 0.000 0.442 35 Y N 3.275 123.370 120.300 -0.341 0.000 2.128 35 Y HA -0.217 4.333 4.550 0.001 0.000 0.284 35 Y C 2.093 177.911 175.900 -0.138 0.000 1.154 35 Y CA 1.754 59.734 58.100 -0.200 0.000 1.149 35 Y CB -0.549 37.809 38.460 -0.171 0.000 0.976 35 Y HN 0.186 nan 8.280 nan 0.000 0.505 36 N N 0.458 119.129 118.700 -0.047 0.000 2.120 36 N HA -0.194 4.546 4.740 0.001 0.000 0.188 36 N C 2.014 177.523 175.510 -0.002 0.000 1.024 36 N CA 1.565 54.603 53.050 -0.021 0.000 0.852 36 N CB -0.954 37.583 38.487 0.083 0.000 1.003 36 N HN 0.527 nan 8.380 nan 0.000 0.424 37 A N 1.289 124.122 122.820 0.023 0.000 1.883 37 A HA -0.185 4.135 4.320 0.001 0.000 0.217 37 A C 2.118 179.685 177.584 -0.029 0.000 1.186 37 A CA 1.642 53.756 52.037 0.128 0.000 0.624 37 A CB -0.845 18.221 19.000 0.111 0.000 0.822 37 A HN 0.445 nan 8.150 nan 0.000 0.444 38 N N -0.478 118.147 118.700 -0.126 0.000 2.188 38 N HA -0.174 4.567 4.740 0.001 0.000 0.184 38 N C 1.881 177.259 175.510 -0.220 0.000 1.018 38 N CA 1.550 54.504 53.050 -0.159 0.000 0.858 38 N CB -0.176 38.210 38.487 -0.169 0.000 0.989 38 N HN 0.582 nan 8.380 nan 0.000 0.426 39 K N 0.595 120.803 120.400 -0.321 0.000 2.097 39 K HA -0.076 4.245 4.320 0.001 0.000 0.206 39 K C 1.104 177.571 176.600 -0.220 0.000 1.049 39 K CA 1.115 57.205 56.287 -0.328 0.000 0.933 39 K CB 0.190 32.415 32.500 -0.459 0.000 0.717 39 K HN 0.157 nan 8.250 nan 0.000 0.442 40 E N -0.858 119.213 120.200 -0.216 0.000 2.472 40 E HA 0.051 4.401 4.350 0.001 0.000 0.196 40 E C 0.667 176.982 176.600 -0.475 0.000 1.033 40 E CA 0.705 56.921 56.400 -0.306 0.000 0.886 40 E CB 0.933 30.469 29.700 -0.273 0.000 0.944 40 E HN 0.540 nan 8.360 nan 0.000 0.492 41 G N 2.453 111.057 108.800 -0.327 0.000 2.182 41 G HA2 -0.208 3.752 3.960 0.001 0.000 0.248 41 G HA3 -0.208 3.752 3.960 0.001 0.000 0.248 41 G C -0.136 174.620 174.900 -0.241 0.000 1.042 41 G CA -0.028 44.926 45.100 -0.244 0.000 0.775 41 G HN 0.251 nan 8.290 nan 0.000 0.501 42 H N 0.011 119.078 119.070 -0.004 0.000 2.467 42 H HA 0.693 5.249 4.556 0.001 0.000 0.331 42 H C 0.838 176.188 175.328 0.037 0.000 1.120 42 H CA 0.032 56.087 56.048 0.011 0.000 1.270 42 H CB 1.560 31.322 29.762 0.001 0.000 1.466 42 H HN 0.546 nan 8.280 nan 0.000 0.504 43 A N 2.458 125.379 122.820 0.168 0.000 2.406 43 A HA 0.155 4.475 4.320 0.001 0.000 0.243 43 A C 0.475 178.158 177.584 0.165 0.000 1.082 43 A CA -0.163 51.944 52.037 0.118 0.000 0.786 43 A CB -0.018 19.029 19.000 0.079 0.000 1.029 43 A HN 0.713 nan 8.150 nan 0.000 0.495 44 N N -0.359 118.424 118.700 0.139 0.000 2.581 44 N HA 0.218 4.958 4.740 0.001 0.000 0.279 44 N C 0.235 175.840 175.510 0.157 0.000 1.124 44 N CA 0.217 53.378 53.050 0.185 0.000 0.833 44 N CB 1.262 39.820 38.487 0.118 0.000 1.338 44 N HN 0.582 nan 8.380 nan 0.000 0.533 45 T N -0.174 114.442 114.554 0.103 0.000 3.060 45 T HA 0.283 4.634 4.350 0.001 0.000 0.249 45 T C 0.714 175.432 174.700 0.030 0.000 1.079 45 T CA -0.011 62.109 62.100 0.034 0.000 1.013 45 T CB -0.496 68.344 68.868 -0.048 0.000 0.975 45 T HN 0.240 nan 8.240 nan 0.000 0.518 46 F N 3.840 123.871 119.950 0.134 0.000 2.563 46 F HA 0.304 4.831 4.527 0.000 0.000 0.363 46 F C 1.593 177.495 175.800 0.171 0.000 1.123 46 F CA -0.110 57.981 58.000 0.152 0.000 1.307 46 F CB 0.597 39.762 39.000 0.276 0.000 1.115 46 F HN 0.139 nan 8.300 nan 0.000 0.592 47 T N -0.275 114.404 114.554 0.208 0.000 2.927 47 T HA 0.253 4.603 4.350 0.001 0.000 0.281 47 T C 1.003 175.381 174.700 -0.538 0.000 0.998 47 T CA -1.009 61.069 62.100 -0.037 0.000 1.019 47 T CB 1.721 70.575 68.868 -0.023 0.000 1.061 47 T HN 0.700 nan 8.240 nan 0.000 0.518 48 K N 0.513 120.340 120.400 -0.955 0.000 2.032 48 K HA -0.137 4.184 4.320 0.001 0.000 0.209 48 K C 2.416 178.686 176.600 -0.551 0.000 1.048 48 K CA 1.542 57.006 56.287 -1.373 0.000 0.927 48 K CB -0.898 30.976 32.500 -1.044 0.000 0.712 48 K HN 0.723 nan 8.250 nan 0.000 0.441 49 A N 0.150 122.797 122.820 -0.289 0.000 1.883 49 A HA -0.193 4.128 4.320 0.001 0.000 0.217 49 A C 2.289 179.847 177.584 -0.044 0.000 1.186 49 A CA 2.404 54.364 52.037 -0.128 0.000 0.624 49 A CB -1.294 17.662 19.000 -0.074 0.000 0.822 49 A HN 0.543 nan 8.150 nan 0.000 0.444 50 T N -1.941 112.622 114.554 0.014 0.000 2.821 50 T HA -0.136 4.215 4.350 0.001 0.000 0.267 50 T C 1.611 176.469 174.700 0.263 0.000 1.046 50 T CA 1.652 63.846 62.100 0.157 0.000 1.139 50 T CB -0.423 68.566 68.868 0.202 0.000 0.871 50 T HN 0.414 nan 8.240 nan 0.000 0.454 51 F N 1.491 121.445 119.950 0.006 0.000 2.134 51 F HA 0.073 4.600 4.527 0.000 0.000 0.299 51 F C 1.887 177.699 175.800 0.021 0.000 1.097 51 F CA 1.260 59.151 58.000 -0.182 0.000 1.264 51 F CB -0.442 38.262 39.000 -0.493 0.000 1.001 51 F HN 0.147 nan 8.300 nan 0.000 0.479 52 L N -0.204 120.928 121.223 -0.152 0.000 2.083 52 L HA -0.178 4.162 4.340 0.001 0.000 0.209 52 L C 2.771 179.578 176.870 -0.106 0.000 1.083 52 L CA 1.117 55.860 54.840 -0.162 0.000 0.752 52 L CB -1.211 40.800 42.059 -0.081 0.000 0.899 52 L HN 0.264 nan 8.230 nan 0.000 0.433 53 A N -0.708 122.095 122.820 -0.028 0.000 1.930 53 A HA -0.258 4.062 4.320 0.001 0.000 0.217 53 A C 2.005 179.608 177.584 0.032 0.000 1.175 53 A CA 1.272 53.312 52.037 0.005 0.000 0.627 53 A CB -0.932 18.095 19.000 0.044 0.000 0.815 53 A HN 0.614 nan 8.150 nan 0.000 0.443 54 W N -0.912 120.328 121.300 -0.099 0.000 2.358 54 W HA -0.213 4.447 4.660 0.000 0.000 0.303 54 W C 1.994 178.416 176.519 -0.162 0.000 1.208 54 W CA 1.820 59.131 57.345 -0.057 0.000 1.274 54 W CB -0.367 29.161 29.460 0.113 0.000 1.138 54 W HN 0.447 nan 8.180 nan 0.000 0.515 55 Y N 0.556 120.641 120.300 -0.357 0.000 2.373 55 Y HA 0.091 4.641 4.550 0.000 0.000 0.293 55 Y C 2.018 177.671 175.900 -0.412 0.000 1.129 55 Y CA 1.423 59.204 58.100 -0.532 0.000 1.226 55 Y CB -0.486 37.520 38.460 -0.757 0.000 1.000 55 Y HN 0.119 nan 8.280 nan 0.000 0.549 56 G N 0.999 109.630 108.800 -0.281 0.000 2.582 56 G HA2 -0.340 3.621 3.960 0.001 0.000 0.288 56 G HA3 -0.340 3.621 3.960 0.001 0.000 0.288 56 G C -0.714 174.015 174.900 -0.285 0.000 1.247 56 G CA 0.311 45.249 45.100 -0.270 0.000 0.972 56 G HN 0.316 nan 8.290 nan 0.000 0.557 57 L N -0.543 120.509 121.223 -0.285 0.000 2.341 57 L HA 0.542 4.882 4.340 0.001 0.000 0.267 57 L C 1.712 178.407 176.870 -0.292 0.000 1.009 57 L CA -0.011 54.677 54.840 -0.254 0.000 0.819 57 L CB 1.916 43.872 42.059 -0.172 0.000 1.323 57 L HN 0.701 nan 8.230 nan 0.000 0.425 58 S N 1.322 116.861 115.700 -0.267 0.000 2.380 58 S HA -0.233 4.237 4.470 0.001 0.000 0.229 58 S C 1.712 176.166 174.600 -0.243 0.000 1.043 58 S CA 2.094 60.135 58.200 -0.266 0.000 1.038 58 S CB -0.027 63.050 63.200 -0.204 0.000 0.872 58 S HN 0.770 nan 8.310 nan 0.000 0.456 59 A N 0.174 122.884 122.820 -0.185 0.000 2.119 59 A HA 0.044 4.364 4.320 0.001 0.000 0.217 59 A C 1.998 179.491 177.584 -0.150 0.000 1.153 59 A CA 0.850 52.795 52.037 -0.152 0.000 0.692 59 A CB -0.221 18.723 19.000 -0.094 0.000 0.799 59 A HN 0.535 nan 8.150 nan 0.000 0.458 60 Q N -0.159 119.540 119.800 -0.168 0.000 2.408 60 Q HA 0.121 4.462 4.340 0.001 0.000 0.205 60 Q C 0.234 176.149 176.000 -0.141 0.000 0.919 60 Q CA 0.266 56.003 55.803 -0.110 0.000 0.932 60 Q CB 0.095 28.756 28.738 -0.128 0.000 1.058 60 Q HN 0.572 nan 8.270 nan 0.000 0.517 61 R N 1.142 121.455 120.500 -0.312 0.000 2.347 61 R HA 0.277 4.618 4.340 0.001 0.000 0.304 61 R C -0.718 175.325 176.300 -0.429 0.000 1.072 61 R CA 0.108 55.998 56.100 -0.351 0.000 0.980 61 R CB 0.377 30.408 30.300 -0.449 0.000 0.986 61 R HN 0.144 nan 8.270 nan 0.000 0.448 62 H N -0.352 118.620 119.070 -0.164 0.000 2.851 62 H HA 0.160 4.716 4.556 0.001 0.000 0.372 62 H C -0.686 174.587 175.328 -0.091 0.000 1.158 62 H CA -0.612 55.378 56.048 -0.097 0.000 1.159 62 H CB 1.464 31.185 29.762 -0.069 0.000 1.757 62 H HN 0.619 nan 8.280 nan 0.000 0.546 63 C N 2.587 121.929 119.300 0.069 0.000 2.634 63 C HA 0.287 4.748 4.460 0.001 0.000 0.418 63 C C 1.944 176.945 174.990 0.020 0.000 1.373 63 C CA 0.593 59.638 59.018 0.044 0.000 1.756 63 C CB -1.128 26.671 27.740 0.098 0.000 2.589 63 C HN 1.040 nan 8.230 nan 0.000 0.602 64 G N 3.194 111.932 108.800 -0.102 0.000 2.679 64 G HA2 -0.028 3.933 3.960 0.001 0.000 0.212 64 G HA3 -0.028 3.933 3.960 0.001 0.000 0.212 64 G C 0.817 175.503 174.900 -0.357 0.000 1.137 64 G CA 0.717 45.670 45.100 -0.244 0.000 0.787 64 G HN 0.913 nan 8.290 nan 0.000 0.534 65 Y N -0.625 119.721 120.300 0.077 0.000 2.382 65 Y HA 0.042 4.592 4.550 0.001 0.000 0.292 65 Y C 2.865 178.804 175.900 0.065 0.000 1.151 65 Y CA 0.729 58.865 58.100 0.061 0.000 1.198 65 Y CB -0.114 38.380 38.460 0.057 0.000 1.195 65 Y HN 0.275 nan 8.280 nan 0.000 0.530 66 C N -1.364 118.102 119.300 0.276 0.000 2.780 66 C HA 0.669 5.129 4.460 0.001 0.000 0.267 66 C C 1.979 177.123 174.990 0.256 0.000 1.266 66 C CA 0.122 59.290 59.018 0.250 0.000 1.709 66 C CB -0.111 27.850 27.740 0.368 0.000 1.975 66 C HN 0.810 nan 8.230 nan 0.000 0.582 67 G N 1.273 110.197 108.800 0.208 0.000 2.179 67 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 67 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 67 G C 0.057 175.117 174.900 0.267 0.000 0.977 67 G CA 0.322 45.529 45.100 0.177 0.000 0.641 67 G HN 0.824 nan 8.290 nan 0.000 0.533 68 I N 2.487 123.234 120.570 0.294 0.000 2.752 68 I HA 0.380 4.550 4.170 0.001 0.000 0.287 68 I C 1.348 177.538 176.117 0.121 0.000 1.188 68 I CA 0.390 61.813 61.300 0.205 0.000 1.427 68 I CB 0.682 38.724 38.000 0.068 0.000 1.365 68 I HN 0.473 nan 8.210 nan 0.000 0.585 69 S N 4.414 120.139 115.700 0.042 0.000 2.603 69 S HA 0.104 4.574 4.470 0.001 0.000 0.268 69 S C 0.946 175.443 174.600 -0.171 0.000 1.317 69 S CA -0.331 57.707 58.200 -0.270 0.000 1.012 69 S CB 1.502 64.548 63.200 -0.257 0.000 0.926 69 S HN 0.823 nan 8.310 nan 0.000 0.539 70 E N 1.427 121.480 120.200 -0.246 0.000 2.085 70 E HA -0.189 4.161 4.350 0.001 0.000 0.194 70 E C 2.093 178.663 176.600 -0.051 0.000 0.994 70 E CA 1.392 57.720 56.400 -0.119 0.000 0.801 70 E CB -0.610 28.983 29.700 -0.179 0.000 0.743 70 E HN 0.846 nan 8.360 nan 0.000 0.453 71 A N 0.521 123.284 122.820 -0.094 0.000 1.930 71 A HA -0.066 4.255 4.320 0.001 0.000 0.217 71 A C 2.405 179.953 177.584 -0.059 0.000 1.175 71 A CA 1.615 53.614 52.037 -0.064 0.000 0.627 71 A CB -1.172 17.790 19.000 -0.063 0.000 0.815 71 A HN 0.457 nan 8.150 nan 0.000 0.443 72 G N -1.217 107.547 108.800 -0.060 0.000 2.421 72 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 72 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 72 G C 1.465 176.286 174.900 -0.132 0.000 1.171 72 G CA 1.171 46.218 45.100 -0.087 0.000 0.775 72 G HN 0.449 nan 8.290 nan 0.000 0.543 73 F N 2.146 121.963 119.950 -0.223 0.000 2.134 73 F HA -0.074 4.453 4.527 0.000 0.000 0.299 73 F C 2.933 178.644 175.800 -0.149 0.000 1.097 73 F CA 1.988 59.858 58.000 -0.217 0.000 1.264 73 F CB -0.517 38.409 39.000 -0.124 0.000 1.001 73 F HN 0.113 nan 8.300 nan 0.000 0.479 74 T N -0.625 113.895 114.554 -0.056 0.000 2.737 74 T HA -0.234 4.117 4.350 0.001 0.000 0.269 74 T C 2.173 176.716 174.700 -0.263 0.000 1.040 74 T CA 1.755 63.796 62.100 -0.098 0.000 1.142 74 T CB -0.714 68.120 68.868 -0.058 0.000 0.861 74 T HN 0.456 nan 8.240 nan 0.000 0.456 75 S N 1.153 116.671 115.700 -0.303 0.000 2.515 75 S HA 0.105 4.575 4.470 0.001 0.000 0.231 75 S C 1.897 176.257 174.600 -0.400 0.000 0.987 75 S CA 0.343 58.325 58.200 -0.363 0.000 0.936 75 S CB -0.673 62.438 63.200 -0.149 0.000 0.766 75 S HN 0.468 nan 8.310 nan 0.000 0.528 76 L N 0.384 121.336 121.223 -0.452 0.000 2.395 76 L HA 0.072 4.413 4.340 0.001 0.000 0.218 76 L C 0.421 177.143 176.870 -0.246 0.000 1.130 76 L CA 0.422 55.039 54.840 -0.372 0.000 0.826 76 L CB -0.836 40.874 42.059 -0.581 0.000 0.941 76 L HN 0.453 nan 8.230 nan 0.000 0.451 77 H N 0.411 119.351 119.070 -0.216 0.000 2.692 77 H HA -0.113 4.443 4.556 0.000 0.000 0.316 77 H C 0.115 175.372 175.328 -0.118 0.000 1.176 77 H CA 0.142 56.034 56.048 -0.260 0.000 1.142 77 H CB -1.192 28.366 29.762 -0.340 0.000 1.475 77 H HN 0.288 nan 8.280 nan 0.000 0.423 78 R N 1.075 121.538 120.500 -0.062 0.000 2.582 78 R HA 0.269 4.609 4.340 0.001 0.000 0.271 78 R C 1.081 177.485 176.300 0.174 0.000 1.078 78 R CA 0.110 56.224 56.100 0.024 0.000 1.127 78 R CB 0.541 30.806 30.300 -0.059 0.000 1.038 78 R HN 0.409 nan 8.270 nan 0.000 0.500 79 T N -0.964 113.700 114.554 0.183 0.000 2.888 79 T HA 0.384 4.735 4.350 0.001 0.000 0.284 79 T C 0.309 175.146 174.700 0.228 0.000 1.017 79 T CA -1.113 61.098 62.100 0.184 0.000 1.022 79 T CB 1.339 70.270 68.868 0.105 0.000 1.013 79 T HN 0.538 nan 8.240 nan 0.000 0.465 80 N N 1.612 120.413 118.700 0.168 0.000 2.364 80 N HA 0.360 5.100 4.740 0.001 0.000 0.264 80 N C -2.157 173.412 175.510 0.098 0.000 1.263 80 N CA -2.285 50.846 53.050 0.135 0.000 0.959 80 N CB -0.557 37.934 38.487 0.007 0.000 1.204 80 N HN 0.226 nan 8.380 nan 0.000 0.550 81 P HA 0.002 nan 4.420 nan 0.000 0.225 81 P C 0.622 177.907 177.300 -0.025 0.000 1.148 81 P CA 0.941 64.085 63.100 0.073 0.000 0.779 81 P CB 0.232 31.994 31.700 0.105 0.000 0.780 82 R N -1.590 118.855 120.500 -0.091 0.000 2.310 82 R HA 0.268 4.608 4.340 0.001 0.000 0.202 82 R C 1.433 177.410 176.300 -0.538 0.000 0.933 82 R CA 0.778 56.733 56.100 -0.241 0.000 1.054 82 R CB -0.989 29.215 30.300 -0.160 0.000 0.985 82 R HN 0.216 nan 8.270 nan 0.000 0.489 83 G N 0.313 108.884 108.800 -0.381 0.000 2.144 83 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 83 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 83 G C -0.448 174.249 174.900 -0.338 0.000 0.988 83 G CA -0.272 44.617 45.100 -0.352 0.000 0.659 83 G HN 0.228 nan 8.290 nan 0.000 0.522 84 Y N 0.468 120.794 120.300 0.043 0.000 2.376 84 Y HA 0.561 5.111 4.550 0.001 0.000 0.325 84 Y C 0.982 176.955 175.900 0.121 0.000 1.199 84 Y CA -1.371 56.761 58.100 0.055 0.000 1.206 84 Y CB 0.605 39.058 38.460 -0.011 0.000 1.229 84 Y HN 0.286 nan 8.280 nan 0.000 0.480 85 H N 3.330 122.530 119.070 0.217 0.000 3.046 85 H HA 0.161 4.717 4.556 0.000 0.000 0.303 85 H C -0.512 174.903 175.328 0.146 0.000 1.002 85 H CA -0.206 55.936 56.048 0.157 0.000 1.460 85 H CB 0.281 30.144 29.762 0.169 0.000 1.493 85 H HN 0.564 nan 8.280 nan 0.000 0.559 86 I N 5.624 126.305 120.570 0.184 0.000 2.496 86 I HA -0.069 4.102 4.170 0.001 0.000 0.285 86 I C 0.695 176.777 176.117 -0.059 0.000 1.080 86 I CA 0.503 61.871 61.300 0.113 0.000 1.404 86 I CB 1.172 39.355 38.000 0.304 0.000 1.403 86 I HN 0.758 nan 8.210 nan 0.000 0.539 87 Q N 4.661 124.479 119.800 0.031 0.000 2.113 87 Q HA 0.208 4.548 4.340 0.001 0.000 0.225 87 Q C -0.449 175.595 176.000 0.073 0.000 0.786 87 Q CA -0.235 55.550 55.803 -0.031 0.000 0.989 87 Q CB 1.093 29.820 28.738 -0.018 0.000 1.174 87 Q HN 0.883 nan 8.270 nan 0.000 0.470 88 C N -2.046 117.354 119.300 0.167 0.000 3.171 88 C HA 0.712 5.172 4.460 0.001 0.000 0.308 88 C C -0.515 174.557 174.990 0.137 0.000 1.334 88 C CA -1.336 57.761 59.018 0.131 0.000 1.473 88 C CB 0.592 28.430 27.740 0.163 0.000 1.866 88 C HN 0.168 nan 8.230 nan 0.000 0.465 89 L N 2.068 123.341 121.223 0.084 0.000 2.375 89 L HA 0.667 5.007 4.340 0.001 0.000 0.271 89 L C 1.029 178.033 176.870 0.224 0.000 1.107 89 L CA 0.433 55.292 54.840 0.033 0.000 0.806 89 L CB 0.970 42.994 42.059 -0.060 0.000 1.146 89 L HN 1.089 nan 8.230 nan 0.000 0.447 90 G N 1.288 110.199 108.800 0.186 0.000 2.828 90 G HA2 0.609 4.570 3.960 0.001 0.000 0.244 90 G HA3 0.609 4.570 3.960 0.001 0.000 0.244 90 G C -1.059 174.062 174.900 0.370 0.000 1.365 90 G CA -0.436 44.824 45.100 0.266 0.000 1.041 90 G HN 0.301 nan 8.290 nan 0.000 0.560 91 V N 0.747 120.890 119.914 0.382 0.000 2.444 91 V HA 0.329 4.450 4.120 0.001 0.000 0.294 91 V C -1.071 175.280 176.094 0.428 0.000 1.022 91 V CA -0.639 61.954 62.300 0.488 0.000 0.850 91 V CB 1.435 33.553 31.823 0.493 0.000 0.992 91 V HN 0.770 nan 8.190 nan 0.000 0.426 92 D N 3.864 124.487 120.400 0.372 0.000 2.249 92 D HA 0.303 4.943 4.640 0.001 0.000 0.246 92 D C 0.231 176.630 176.300 0.166 0.000 1.114 92 D CA -0.468 53.695 54.000 0.272 0.000 0.854 92 D CB 0.939 41.956 40.800 0.363 0.000 1.132 92 D HN 0.418 nan 8.370 nan 0.000 0.461 93 R N 3.577 124.055 120.500 -0.036 0.000 2.351 93 R HA 0.141 4.481 4.340 0.001 0.000 0.321 93 R C 1.342 177.630 176.300 -0.020 0.000 1.182 93 R CA -0.274 55.735 56.100 -0.152 0.000 1.011 93 R CB 0.451 30.479 30.300 -0.455 0.000 1.048 93 R HN 0.429 nan 8.270 nan 0.000 0.490 94 S N 1.579 117.324 115.700 0.076 0.000 2.401 94 S HA -0.211 4.259 4.470 0.001 0.000 0.236 94 S C 0.857 175.512 174.600 0.091 0.000 1.058 94 S CA 1.630 59.911 58.200 0.135 0.000 1.151 94 S CB -0.120 63.160 63.200 0.134 0.000 1.049 94 S HN 0.625 nan 8.310 nan 0.000 0.432 95 D N 0.370 120.806 120.400 0.061 0.000 2.339 95 D HA 0.298 4.938 4.640 0.001 0.000 0.241 95 D C 0.528 176.830 176.300 0.004 0.000 1.183 95 D CA 0.130 54.178 54.000 0.080 0.000 0.859 95 D CB 1.118 41.982 40.800 0.106 0.000 1.067 95 D HN 0.019 nan 8.370 nan 0.000 0.484 96 S N 2.733 118.393 115.700 -0.066 0.000 2.515 96 S HA -0.059 4.411 4.470 0.001 0.000 0.231 96 S C 1.412 175.837 174.600 -0.292 0.000 0.987 96 S CA 0.324 58.385 58.200 -0.231 0.000 0.936 96 S CB -0.193 62.835 63.200 -0.287 0.000 0.766 96 S HN 0.499 nan 8.310 nan 0.000 0.528 97 F N 1.567 121.484 119.950 -0.056 0.000 2.456 97 F HA 0.208 4.735 4.527 0.000 0.000 0.298 97 F C 1.324 177.099 175.800 -0.041 0.000 1.104 97 F CA 0.295 58.279 58.000 -0.027 0.000 1.435 97 F CB -0.001 38.992 39.000 -0.011 0.000 1.078 97 F HN 0.120 nan 8.300 nan 0.000 0.546 98 E N -0.563 119.685 120.200 0.081 0.000 2.283 98 E HA 0.422 4.772 4.350 0.001 0.000 0.267 98 E C 0.651 177.166 176.600 -0.142 0.000 1.045 98 E CA -0.387 56.017 56.400 0.005 0.000 0.884 98 E CB 0.948 30.653 29.700 0.008 0.000 1.106 98 E HN 0.147 nan 8.360 nan 0.000 0.408 99 G N 0.268 109.015 108.800 -0.088 0.000 2.508 99 G HA2 0.102 4.063 3.960 0.001 0.000 0.278 99 G HA3 0.102 4.063 3.960 0.001 0.000 0.278 99 G C -1.025 173.769 174.900 -0.177 0.000 1.389 99 G CA -0.351 44.670 45.100 -0.131 0.000 1.050 99 G HN 0.366 nan 8.290 nan 0.000 0.522 100 Y N 0.632 120.938 120.300 0.010 0.000 2.393 100 Y HA 0.432 4.983 4.550 0.001 0.000 0.338 100 Y C 0.957 176.863 175.900 0.011 0.000 1.029 100 Y CA 0.209 58.352 58.100 0.070 0.000 1.239 100 Y CB 1.051 39.593 38.460 0.138 0.000 1.170 100 Y HN 0.599 nan 8.280 nan 0.000 0.515 101 S N 2.753 118.452 115.700 -0.001 0.000 2.565 101 S HA 0.431 4.901 4.470 0.001 0.000 0.269 101 S C -2.685 171.483 174.600 -0.719 0.000 1.153 101 S CA -1.550 56.386 58.200 -0.438 0.000 0.835 101 S CB 2.190 65.261 63.200 -0.215 0.000 1.122 101 S HN 0.177 nan 8.310 nan 0.000 0.462 102 P HA -0.139 nan 4.420 nan 0.000 0.216 102 P C 1.252 178.459 177.300 -0.154 0.000 1.154 102 P CA 1.597 64.342 63.100 -0.593 0.000 0.865 102 P CB 0.021 31.493 31.700 -0.380 0.000 0.789 103 Q N -1.401 118.322 119.800 -0.128 0.000 2.084 103 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 103 Q C 1.952 177.965 176.000 0.021 0.000 0.978 103 Q CA 1.526 57.316 55.803 -0.022 0.000 0.844 103 Q CB -0.912 27.806 28.738 -0.032 0.000 0.898 103 Q HN 0.192 nan 8.270 nan 0.000 0.426 104 N N -0.532 118.162 118.700 -0.010 0.000 2.353 104 N HA 0.135 4.875 4.740 0.001 0.000 0.185 104 N C -0.870 174.692 175.510 0.087 0.000 1.098 104 N CA 0.257 53.324 53.050 0.029 0.000 0.872 104 N CB 0.271 38.750 38.487 -0.014 0.000 0.970 104 N HN 0.200 nan 8.380 nan 0.000 0.467 105 A N 0.407 123.303 122.820 0.126 0.000 2.354 105 A HA 0.604 4.924 4.320 0.001 0.000 0.269 105 A C 0.001 177.853 177.584 0.446 0.000 1.109 105 A CA -0.328 51.855 52.037 0.244 0.000 0.800 105 A CB 0.412 19.451 19.000 0.066 0.000 1.045 105 A HN 0.366 nan 8.150 nan 0.000 0.489 106 R N 1.806 122.589 120.500 0.472 0.000 2.621 106 R HA 0.522 4.863 4.340 0.001 0.000 0.284 106 R C -1.528 175.043 176.300 0.452 0.000 0.998 106 R CA -0.741 55.597 56.100 0.396 0.000 0.895 106 R CB 1.177 31.570 30.300 0.155 0.000 1.195 106 R HN 0.647 nan 8.270 nan 0.000 0.450 107 L N 3.008 124.414 121.223 0.306 0.000 2.416 107 L HA 0.582 4.922 4.340 0.001 0.000 0.272 107 L C -0.838 176.107 176.870 0.125 0.000 1.161 107 L CA 0.753 55.723 54.840 0.217 0.000 0.845 107 L CB 1.246 43.279 42.059 -0.044 0.000 1.119 107 L HN 0.808 nan 8.230 nan 0.000 0.464 108 A N 3.708 126.640 122.820 0.186 0.000 2.520 108 A HA 0.577 4.898 4.320 0.001 0.000 0.298 108 A C -0.363 177.271 177.584 0.083 0.000 1.051 108 A CA -0.461 51.685 52.037 0.181 0.000 0.690 108 A CB 0.640 19.845 19.000 0.341 0.000 1.281 108 A HN 0.983 nan 8.150 nan 0.000 0.402 109 C N 0.352 119.626 119.300 -0.044 0.000 2.656 109 C HA 0.578 5.038 4.460 0.001 0.000 0.391 109 C C 1.399 176.314 174.990 -0.124 0.000 1.300 109 C CA -0.275 58.488 59.018 -0.424 0.000 2.302 109 C CB -0.545 26.720 27.740 -0.791 0.000 2.655 109 C HN 0.888 nan 8.230 nan 0.000 0.656 110 F N 1.065 120.792 119.950 -0.372 0.000 2.269 110 F HA 0.022 4.550 4.527 0.001 0.000 0.301 110 F C 1.885 177.802 175.800 0.196 0.000 1.082 110 F CA 0.818 58.860 58.000 0.069 0.000 1.360 110 F CB -0.507 38.642 39.000 0.248 0.000 1.041 110 F HN 0.656 nan 8.300 nan 0.000 0.512 111 I N -1.395 119.368 120.570 0.321 0.000 2.163 111 I HA -0.377 3.793 4.170 0.001 0.000 0.240 111 I C 2.498 178.705 176.117 0.151 0.000 1.081 111 I CA 1.369 62.832 61.300 0.272 0.000 1.353 111 I CB -0.742 37.584 38.000 0.542 0.000 1.054 111 I HN 0.092 nan 8.210 nan 0.000 0.407 112 C N 0.274 119.685 119.300 0.186 0.000 2.440 112 C HA -0.103 4.357 4.460 0.001 0.000 0.278 112 C C 2.648 177.683 174.990 0.075 0.000 1.295 112 C CA 0.628 59.721 59.018 0.125 0.000 1.738 112 C CB -1.395 26.480 27.740 0.226 0.000 1.987 112 C HN 0.539 nan 8.230 nan 0.000 0.492 113 N N 0.883 119.666 118.700 0.139 0.000 2.069 113 N HA -0.103 4.638 4.740 0.001 0.000 0.191 113 N C 1.964 177.504 175.510 0.050 0.000 1.031 113 N CA 1.375 54.515 53.050 0.150 0.000 0.852 113 N CB -0.308 38.348 38.487 0.282 0.000 1.018 113 N HN 0.494 nan 8.380 nan 0.000 0.423 114 R N -0.001 120.464 120.500 -0.059 0.000 2.092 114 R HA 0.047 4.388 4.340 0.001 0.000 0.231 114 R C 2.335 178.613 176.300 -0.036 0.000 1.119 114 R CA 0.748 56.776 56.100 -0.120 0.000 0.970 114 R CB -0.255 29.861 30.300 -0.306 0.000 0.864 114 R HN 0.303 nan 8.270 nan 0.000 0.440 115 I N 1.002 121.565 120.570 -0.011 0.000 2.127 115 I HA -0.340 3.830 4.170 0.001 0.000 0.241 115 I C 2.645 178.830 176.117 0.114 0.000 1.075 115 I CA 1.436 62.757 61.300 0.035 0.000 1.334 115 I CB -0.307 37.690 38.000 -0.004 0.000 1.040 115 I HN 0.144 nan 8.210 nan 0.000 0.405 116 K N 0.663 121.093 120.400 0.050 0.000 2.063 116 K HA -0.195 4.125 4.320 0.001 0.000 0.208 116 K C 1.478 178.131 176.600 0.088 0.000 1.048 116 K CA 1.406 57.752 56.287 0.100 0.000 0.928 116 K CB -0.012 32.433 32.500 -0.091 0.000 0.713 116 K HN 0.313 nan 8.250 nan 0.000 0.442 117 S N 0.547 116.263 115.700 0.026 0.000 3.927 117 S HA -0.284 4.186 4.470 0.001 0.000 0.618 117 S C 0.251 174.815 174.600 -0.059 0.000 2.201 117 S CA 1.923 60.114 58.200 -0.015 0.000 4.160 117 S CB -1.444 61.738 63.200 -0.030 0.000 0.266 117 S HN 0.799 nan 8.310 nan 0.000 0.760 118 N N 1.622 120.255 118.700 -0.111 0.000 2.275 118 N HA 0.300 5.040 4.740 0.001 0.000 0.236 118 N C 1.147 176.532 175.510 -0.208 0.000 1.154 118 N CA 0.516 53.458 53.050 -0.181 0.000 0.866 118 N CB -0.567 37.779 38.487 -0.235 0.000 1.093 118 N HN 0.625 nan 8.380 nan 0.000 0.515 119 I N -0.777 119.650 120.570 -0.237 0.000 2.385 119 I HA 0.146 4.317 4.170 0.001 0.000 0.244 119 I C 0.025 175.845 176.117 -0.496 0.000 1.089 119 I CA 0.693 61.720 61.300 -0.455 0.000 1.410 119 I CB -0.020 37.529 38.000 -0.750 0.000 1.117 119 I HN -0.109 nan 8.210 nan 0.000 0.429 120 F N 1.030 120.941 119.950 -0.064 0.000 2.422 120 F HA 0.281 4.808 4.527 -0.000 0.000 0.333 120 F C 1.036 176.809 175.800 -0.045 0.000 1.095 120 F CA -1.043 56.923 58.000 -0.057 0.000 1.038 120 F CB 1.141 40.087 39.000 -0.090 0.000 1.156 120 F HN -0.082 nan 8.300 nan 0.000 0.483 121 S N 1.459 117.265 115.700 0.177 0.000 2.608 121 S HA 0.388 4.858 4.470 0.001 0.000 0.261 121 S C 1.117 175.789 174.600 0.120 0.000 1.314 121 S CA -0.332 57.946 58.200 0.130 0.000 0.992 121 S CB 1.214 64.486 63.200 0.120 0.000 0.935 121 S HN 0.833 nan 8.310 nan 0.000 0.564 122 A N 1.788 124.694 122.820 0.142 0.000 1.908 122 A HA -0.048 4.273 4.320 0.001 0.000 0.218 122 A C 2.407 180.111 177.584 0.200 0.000 1.181 122 A CA 2.040 54.212 52.037 0.225 0.000 0.627 122 A CB -1.666 17.492 19.000 0.263 0.000 0.818 122 A HN 0.849 nan 8.150 nan 0.000 0.445 123 S N -0.321 115.463 115.700 0.139 0.000 2.359 123 S HA -0.200 4.271 4.470 0.001 0.000 0.224 123 S C 1.867 176.511 174.600 0.074 0.000 1.035 123 S CA 1.676 59.939 58.200 0.104 0.000 1.018 123 S CB -0.369 62.880 63.200 0.082 0.000 0.876 123 S HN 0.716 nan 8.310 nan 0.000 0.448 124 E N 0.319 120.563 120.200 0.072 0.000 2.085 124 E HA -0.164 4.187 4.350 0.001 0.000 0.194 124 E C 2.022 178.569 176.600 -0.088 0.000 0.994 124 E CA 1.239 57.659 56.400 0.034 0.000 0.801 124 E CB -0.173 29.624 29.700 0.162 0.000 0.743 124 E HN 0.297 nan 8.360 nan 0.000 0.453 125 M N 1.041 120.582 119.600 -0.099 0.000 2.254 125 M HA -0.115 4.365 4.480 0.001 0.000 0.265 125 M C 1.035 177.263 176.300 -0.121 0.000 1.066 125 M CA 1.357 56.479 55.300 -0.297 0.000 1.123 125 M CB 0.066 32.294 32.600 -0.621 0.000 1.388 125 M HN -0.097 nan 8.290 nan 0.000 0.425 126 D N -0.524 119.942 120.400 0.111 0.000 2.149 126 D HA -0.174 4.466 4.640 0.001 0.000 0.194 126 D C 2.042 178.376 176.300 0.057 0.000 1.001 126 D CA 1.786 55.898 54.000 0.186 0.000 0.849 126 D CB -0.392 40.494 40.800 0.144 0.000 0.939 126 D HN 0.288 nan 8.370 nan 0.000 0.449 127 V N 0.820 120.726 119.914 -0.014 0.000 2.307 127 V HA -0.186 3.934 4.120 0.001 0.000 0.245 127 V C 2.462 178.494 176.094 -0.104 0.000 1.045 127 V CA 0.844 63.112 62.300 -0.053 0.000 1.024 127 V CB -0.423 31.365 31.823 -0.058 0.000 0.651 127 V HN 0.147 nan 8.190 nan 0.000 0.449 128 L N 1.621 122.732 121.223 -0.187 0.000 2.042 128 L HA -0.084 4.256 4.340 0.001 0.000 0.210 128 L C 2.462 179.241 176.870 -0.152 0.000 1.076 128 L CA 2.338 57.035 54.840 -0.239 0.000 0.749 128 L CB -1.666 40.148 42.059 -0.408 0.000 0.893 128 L HN 0.339 nan 8.230 nan 0.000 0.432 129 G N -1.120 107.636 108.800 -0.075 0.000 2.469 129 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 129 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 129 G C 1.431 176.326 174.900 -0.008 0.000 1.150 129 G CA 0.892 46.009 45.100 0.027 0.000 0.763 129 G HN 0.535 nan 8.290 nan 0.000 0.561 130 E N 0.608 120.797 120.200 -0.018 0.000 2.085 130 E HA -0.084 4.266 4.350 0.001 0.000 0.194 130 E C 2.916 179.472 176.600 -0.074 0.000 0.994 130 E CA 0.882 57.263 56.400 -0.033 0.000 0.801 130 E CB -0.235 29.448 29.700 -0.029 0.000 0.743 130 E HN 0.437 nan 8.360 nan 0.000 0.453 131 A N 1.048 123.806 122.820 -0.103 0.000 1.930 131 A HA -0.146 4.174 4.320 0.001 0.000 0.217 131 A C 2.178 179.637 177.584 -0.209 0.000 1.175 131 A CA 1.017 52.974 52.037 -0.132 0.000 0.627 131 A CB -0.502 18.419 19.000 -0.133 0.000 0.815 131 A HN 0.129 nan 8.150 nan 0.000 0.443 132 I N -0.927 119.486 120.570 -0.261 0.000 2.252 132 I HA -0.197 3.974 4.170 0.001 0.000 0.245 132 I C 2.771 178.484 176.117 -0.674 0.000 1.102 132 I CA 1.364 62.364 61.300 -0.499 0.000 1.385 132 I CB -0.286 37.487 38.000 -0.379 0.000 1.064 132 I HN 0.369 nan 8.210 nan 0.000 0.414 133 S N 0.816 116.341 115.700 -0.291 0.000 2.387 133 S HA -0.249 4.221 4.470 0.001 0.000 0.230 133 S C 2.009 176.591 174.600 -0.030 0.000 1.035 133 S CA 1.709 59.867 58.200 -0.070 0.000 1.014 133 S CB -0.147 63.078 63.200 0.041 0.000 0.836 133 S HN 0.353 nan 8.310 nan 0.000 0.466 134 K N 0.720 121.071 120.400 -0.082 0.000 2.097 134 K HA 0.079 4.399 4.320 0.001 0.000 0.205 134 K C 2.452 179.050 176.600 -0.004 0.000 1.050 134 K CA 1.047 57.333 56.287 -0.002 0.000 0.938 134 K CB -0.381 32.103 32.500 -0.027 0.000 0.718 134 K HN 0.410 nan 8.250 nan 0.000 0.442 135 A N 1.039 123.757 122.820 -0.170 0.000 1.883 135 A HA -0.182 4.138 4.320 0.001 0.000 0.217 135 A C 1.918 179.548 177.584 0.078 0.000 1.186 135 A CA 1.387 53.327 52.037 -0.163 0.000 0.624 135 A CB -1.036 17.713 19.000 -0.417 0.000 0.822 135 A HN 0.479 nan 8.150 nan 0.000 0.444 136 W N -1.584 119.772 121.300 0.094 0.000 2.354 136 W HA -0.159 4.502 4.660 0.001 0.000 0.315 136 W C 2.463 179.045 176.519 0.104 0.000 1.206 136 W CA 0.738 58.143 57.345 0.099 0.000 1.290 136 W CB -0.581 28.951 29.460 0.121 0.000 1.152 136 W HN 0.544 nan 8.180 nan 0.000 0.489 137 H N 0.477 119.700 119.070 0.255 0.000 2.387 137 H HA -0.134 4.422 4.556 0.000 0.000 0.299 137 H C 2.223 177.617 175.328 0.111 0.000 1.099 137 H CA 1.795 57.933 56.048 0.150 0.000 1.315 137 H CB -0.394 29.427 29.762 0.098 0.000 1.380 137 H HN 0.209 nan 8.280 nan 0.000 0.513 138 G N 0.395 109.243 108.800 0.081 0.000 2.422 138 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 138 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 138 G C 1.835 176.744 174.900 0.015 0.000 1.140 138 G CA 0.102 45.208 45.100 0.009 0.000 0.775 138 G HN 0.370 nan 8.290 nan 0.000 0.545 139 R N -0.231 120.324 120.500 0.091 0.000 2.297 139 R HA 0.224 4.564 4.340 0.001 0.000 0.197 139 R C 1.596 177.925 176.300 0.049 0.000 0.943 139 R CA 0.456 56.612 56.100 0.093 0.000 1.038 139 R CB 0.222 30.628 30.300 0.177 0.000 0.957 139 R HN 0.358 nan 8.270 nan 0.000 0.484 140 G N 1.563 110.370 108.800 0.012 0.000 2.137 140 G HA2 -0.249 3.711 3.960 0.001 0.000 0.237 140 G HA3 -0.249 3.711 3.960 0.001 0.000 0.237 140 G C -0.008 174.917 174.900 0.040 0.000 1.002 140 G CA -0.266 44.829 45.100 -0.008 0.000 0.702 140 G HN 0.216 nan 8.290 nan 0.000 0.515 141 I N 0.832 121.459 120.570 0.096 0.000 2.404 141 I HA 0.692 4.863 4.170 0.001 0.000 0.293 141 I C 0.652 176.857 176.117 0.146 0.000 0.992 141 I CA -0.396 60.955 61.300 0.084 0.000 1.149 141 I CB 1.782 39.796 38.000 0.023 0.000 1.315 141 I HN 0.284 nan 8.210 nan 0.000 0.446 142 A N 0.000 122.884 122.820 0.106 0.000 2.254 142 A HA 0.000 4.320 4.320 0.001 0.000 0.244 142 A CA 0.000 52.121 52.037 0.141 0.000 0.836 142 A CB 0.000 19.076 19.000 0.127 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486